Charm++> No provisioning arguments specified. Running with a single PE. Use +auto-provision to fully subscribe resources or +p1 to silence this message. Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads (PEs) Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.10.1-0-gcc60a79-namd-charm-6.10.1-build-2020-Mar-05-18422 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 hosts Charm++> cpu topology info is gathered in 0.001 seconds. Info: NAMD Git-2020-04-21 for Linux-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 61001 for multicore-linux-x86_64-iccstatic Info: Built Tue Apr 21 02:26:01 CDT 2020 by jim on belfast.ks.uiuc.edu Info: 1 NAMD Git-2020-04-21 Linux-x86_64-multicore 1 exp-7-38 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00970677 s CkLoopLib is used in SMP with simple dynamic scheduling (converse-level notification) Info: 58.5547 MB of memory in use based on /proc/self/stat Info: Configuration file is /scratch/xiaogenz/job_7094352/adk-step1.namd Info: Changed directory to /scratch/xiaogenz/job_7094352 TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME adk-step1.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME adk-step1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME adk-step1.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile /scratch/xiaogenz/job_7094352/initial_model_MD_rig-grid.dx Info: Scale 1 1 1 Info: File /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf-grid.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: Gridforce-CheckSize TRUE Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1637034690 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 132 BONDS Info: 362 ANGLES Info: 702 DIHEDRAL Info: 35 IMPROPER Info: 6 CROSSTERM Info: 53 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.10607 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/initial_model_MD_rig-extrabonds-chaira.txt Info: READ 106 EXTRA BONDS Info: READ 106 EXTRA ANGLES Warning: EXTRA ANGLES ARE COSINE-BASED BY DEFAULT TO MATCH PREVIOUS VERSIONS Warning: FOR NORMAL HARMONIC EXTRA ANGLES SET extraBondsCosAngles off Info: READ 1039 EXTRA DIHEDRALS Info: READ 1122 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_7094352/initial_model_MD_rig_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.0088349 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 8068 ATOMS Info: 8209 BONDS Info: 14856 ANGLES Info: 22442 DIHEDRALS Info: 2506 IMPROPERS Info: 516 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 24204 DEGREES OF FREEDOM Info: 3950 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 3950 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 56479.6 amu Info: TOTAL CHARGE = -1.99999 e Info: ***************************** Info: Info: Entering startup at 0.174369 s, 66.2422 MB of memory in use Info: Startup phase 0 took 0.00029838 s, 66.2422 MB of memory in use Info: ADDED 44109 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00582382 s, 68.6367 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 705 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 5.9557e-22 AT 9.99687 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.80795e-17 AT 9.99687 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290185 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.36772e-31 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.31322e-16 AT 9.99687 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.55429e-25 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 4.84505e-17 AT 9.99687 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00377068 AT 9.07951 Info: Startup phase 2 took 0.00106822 s, 68.6367 MB of memory in use Info: Startup phase 3 took 1.9367e-05 s, 68.6367 MB of memory in use Info: Startup phase 4 took 1.4096e-05 s, 68.6367 MB of memory in use Info: Startup phase 5 took 1.1091e-05 s, 68.6367 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 229.464 167.751 180.845 290.522 237.93 252.295 Info: ADJUSTED ATOMS MINMAX IS 241.533 183.158 190.056 281.175 231.06 242.094 Info: PATCH GRID IS 3 BY 4 BY 4 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0699456 -0.0491651 0.0477602 Info: LARGEST PATCH (6) HAS 443 ATOMS Info: TORUS A SIZE 1 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.00483604 s, 70.1797 MB of memory in use Info: Startup phase 7 took 3.233e-05 s, 70.1797 MB of memory in use Info: Startup phase 8 took 2.3344e-05 s, 70.1797 MB of memory in use Info: Startup phase 9 took 1.2143e-05 s, 70.1797 MB of memory in use Info: Startup phase 10 took 1.0901e-05 s, 70.1797 MB of memory in use Info: Startup phase 11 took 1.1421e-05 s, 70.1797 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 0.000213341 s, 70.1797 MB of memory in use Info: CREATING 667 COMPUTE OBJECTS Info: Startup phase 13 took 0.00297787 s, 71.6016 MB of memory in use Info: Startup phase 14 took 3.1008e-05 s, 71.6016 MB of memory in use Info: Startup phase 15 took 0.000110237 s, 77.7891 MB of memory in use Info: Finished startup at 0.189862 s, 77.7891 MB of memory in use TCL: Minimizing for 2000 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 4751.6567 9392.8698 5126.3426 522.5247 -50.1046 456324929.4939 0.0000 37709.1526 0.0000 456382381.9357 0.0000 456382381.9357 456382381.9357 0.0000 MINIMIZER SLOWLY MOVING 15 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 4803.5732 9401.5590 5127.0018 522.6419 -49.6107 49053524.8336 0.0000 37708.9914 0.0000 49111038.9902 0.0000 49111038.9902 49111038.9902 0.0000 MINIMIZER SLOWLY MOVING 15 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 4908.4615 9428.0323 5129.2337 522.9716 -49.3310 5131151.9894 0.0000 37708.7874 0.0000 5188800.1450 0.0000 5188800.1450 5188800.1450 0.0000 MINIMIZER SLOWLY MOVING 16 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 5093.8266 9469.6790 5132.5690 523.3107 -49.1588 618549.9589 0.0000 37708.4846 0.0000 676428.6698 0.0000 676428.6698 676428.6698 0.0000 MINIMIZER SLOWLY MOVING 15 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 5299.8377 9522.7595 5138.1548 523.3992 -49.0446 104515.6904 0.0000 37708.1386 0.0000 162658.9356 0.0000 162658.9356 162658.9356 0.0000 MINIMIZER SLOWLY MOVING 13 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 5572.7262 9578.6575 5146.0135 523.5390 -49.0547 30775.7349 0.0000 37707.7181 0.0000 89255.3344 0.0000 89255.3344 89255.3344 0.0000 MINIMIZER SLOWLY MOVING 9 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 5815.5046 9631.2773 5158.3436 523.7343 -49.0647 14793.1630 0.0000 37707.3724 0.0000 73580.3305 0.0000 73580.3305 73580.3305 0.0000 MINIMIZER SLOWLY MOVING 9 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 5994.2348 9653.8686 5168.0796 522.8279 -49.0699 7553.9748 0.0000 37706.9321 0.0000 66550.8478 0.0000 66550.8478 66550.8478 0.0000 MINIMIZER SLOWLY MOVING 7 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 6218.1716 9685.9887 5172.8461 522.8279 -49.0644 3509.1195 0.0000 37706.6768 0.0000 62766.5661 0.0000 62766.5661 62766.5661 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 6331.8768 9709.5156 5168.5498 522.8279 -49.0626 3220.0437 0.0000 37706.6057 0.0000 62610.3570 0.0000 62610.3570 62610.3570 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 6336.0134 9702.2276 5169.0050 522.8279 -49.0627 2780.5806 0.0000 37706.6057 0.0000 62168.1975 0.0000 62168.1975 62168.1975 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.46275e+07 TO 44627.5 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 6135.9734 9561.0996 5173.6304 500.5314 -49.0176 1620.7598 0.0000 37706.4332 0.0000 60649.4102 0.0000 60649.4102 60649.4102 0.0000 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 5992.9282 9437.1491 5199.2984 481.1737 -48.9796 1065.9373 0.0000 37706.2653 0.0000 59833.7724 0.0000 59833.7724 59833.7724 0.0000 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 5905.7544 9330.6458 5246.3691 464.7574 -48.9471 784.4207 0.0000 37706.1023 0.0000 59389.1025 0.0000 59389.1025 59389.1025 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.50752e+07 TO 15075.2 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 5492.8190 9153.8644 5213.2153 458.9988 -48.9979 615.3472 0.0000 37706.0664 0.0000 58591.3133 0.0000 58591.3133 58591.3133 0.0000 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 5129.1023 8995.3862 5207.7834 455.2458 -49.0492 629.3169 0.0000 37706.0312 0.0000 58073.8165 0.0000 58073.8165 58073.8165 0.0000 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 4815.4809 8854.8833 5226.9674 453.4407 -49.1008 771.9743 0.0000 37705.9971 0.0000 57779.6428 0.0000 57779.6428 57779.6428 0.0000 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 4552.9082 8732.0098 5268.0520 453.5187 -49.1527 1073.9379 0.0000 37705.9643 0.0000 57737.2381 0.0000 57737.2381 57737.2381 0.0000 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 4342.3942 8626.4047 5328.6190 455.4157 -49.2046 1602.3175 0.0000 37705.9328 0.0000 58011.8792 0.0000 58011.8792 58011.8792 0.0000 LINE MINIMIZER BRACKET: DX 6.61711e-05 6.61711e-05 DU -42.4047 274.641 DUDX -2.67996e+06 1.57498e+06 6.86976e+06 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 4640.3155 8773.6815 5251.0969 453.2794 -49.1343 944.4977 0.0000 37705.9759 0.0000 57719.7126 0.0000 57719.7126 57719.7126 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.864399 LDB: ============== END OF LOAD BALANCING =============== 0.864459 LDB: =============== DONE WITH MIGRATION ================ 0.864504 LINE MINIMIZER BRACKET: DX 4.26542e-05 2.35169e-05 DU -59.9303 17.5256 DUDX -2.67996e+06 -60584 1.57498e+06 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 4631.2802 8769.4157 5252.6787 453.2929 -49.1361 956.2484 0.0000 37705.9746 0.0000 57719.7544 0.0000 57719.7544 57719.7544 0.0000 LINE MINIMIZER BRACKET: DX 4.26542e-05 2.35169e-06 DU -59.9303 0.0418684 DUDX -2.67996e+06 -60584 96512.2 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 4636.8162 8772.0304 5251.7051 453.2844 -49.1350 949.0085 0.0000 37705.9754 0.0000 57719.6849 0.0000 57719.6849 57719.6849 0.0000 LINE MINIMIZER BRACKET: DX 9.08785e-07 1.44291e-06 DU -0.0276157 0.0694841 DUDX -60584 -60.927 96512.2 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.32642e+07 TO 23264.2 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 4582.8117 8718.0099 5195.3557 442.7849 -49.1314 573.9971 0.0000 37706.0098 0.0000 57169.8378 0.0000 57169.8378 57169.8378 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 4542.3795 8667.1261 5203.0597 434.5661 -49.1280 434.6776 0.0000 37706.0455 0.0000 56938.7265 0.0000 56938.7265 56938.7265 0.0000 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 4513.9397 8619.8546 5275.2857 428.5578 -49.1246 373.5072 0.0000 37706.0826 0.0000 56868.1031 0.0000 56868.1031 56868.1031 0.0000 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 4495.1117 8577.2419 5401.9806 424.5243 -49.1210 355.6425 0.0000 37706.1213 0.0000 56911.5013 0.0000 56911.5013 56911.5013 0.0000 LINE MINIMIZER BRACKET: DX 3.64886e-05 3.64886e-05 DU -70.6234 43.3983 DUDX -3.81324e+06 -248196 2.55614e+06 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 4511.6716 8615.3611 5285.7172 428.0701 -49.1242 369.9700 0.0000 37706.0865 0.0000 56867.7523 0.0000 56867.7523 56867.7523 0.0000 LINE MINIMIZER BRACKET: DX 3.64886e-06 3.28397e-05 DU -0.350826 43.7491 DUDX -248196 54675.7 2.55614e+06 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 4512.0757 8616.1721 5283.7867 428.1571 -49.1243 370.5810 0.0000 37706.0858 0.0000 56867.7341 0.0000 56867.7341 56867.7341 0.0000 LINE MINIMIZER BRACKET: DX 2.98747e-06 6.61388e-07 DU -0.368989 0.0181628 DUDX -248196 310.316 54675.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8.37923e+06 TO 8379.23 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 4193.8278 8451.4836 5196.1769 434.9872 -49.1920 385.8163 0.0000 37706.1200 0.0000 56319.2197 0.0000 56319.2197 56319.2197 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 3922.0593 8297.7647 5361.3645 451.0854 -49.2596 444.6818 0.0000 37706.1636 0.0000 56133.8596 0.0000 56133.8596 56133.8596 0.0000 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 3697.9434 8157.9755 5657.6641 472.4538 -49.3271 558.6664 0.0000 37706.2164 0.0000 56201.5924 0.0000 56201.5924 56201.5924 0.0000 LINE MINIMIZER BRACKET: DX 8.98866e-05 8.98866e-05 DU -185.36 67.7328 DUDX -3.85246e+06 -494217 1.90585e+06 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 3873.8409 8268.8867 5412.7958 455.0112 -49.2730 462.3610 0.0000 37706.1733 0.0000 56129.7960 0.0000 56129.7960 56129.7960 0.0000 LINE MINIMIZER BRACKET: DX 1.78014e-05 7.20852e-05 DU -4.06358 71.7964 DUDX -494217 32053 1.90585e+06 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 3878.5784 8271.7492 5407.4523 454.6104 -49.2717 460.4935 0.0000 37706.1723 0.0000 56129.7845 0.0000 56129.7845 56129.7845 0.0000 LINE MINIMIZER BRACKET: DX 1.60213e-05 1.78014e-06 DU -4.07514 0.0115603 DUDX -494217 -19092 32053 LINE MINIMIZER REDUCING GRADIENT FROM 1.02038e+07 TO 10203.8 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 3623.8888 8119.0424 5322.2703 445.1592 -49.3001 475.7314 0.0000 37706.2943 0.0000 55643.0863 0.0000 55643.0863 55643.0863 0.0000 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 3415.1348 7979.7539 5264.3108 438.2748 -49.3281 508.7835 0.0000 37706.4149 0.0000 55263.3448 0.0000 55263.3448 55263.3448 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.64986e+06 TO 5649.86 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 3377.1884 7919.6385 5189.6179 423.3556 -49.3089 313.8434 0.0000 37706.4086 0.0000 54880.7435 0.0000 54880.7435 54880.7435 0.0000 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 3356.6598 7863.5331 5397.3363 418.9670 -49.2903 203.7523 0.0000 37706.4071 0.0000 54897.3654 0.0000 54897.3654 54897.3654 0.0000 LINE MINIMIZER BRACKET: DX 9.90249e-05 9.90249e-05 DU -382.601 16.6219 DUDX -5.64986e+06 -1.86327e+06 2.0457e+06 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 3365.6108 7893.4782 5247.9307 419.9550 -49.3003 255.4874 0.0000 37706.4074 0.0000 54839.5693 0.0000 54839.5693 54839.5693 0.0000 LINE MINIMIZER BRACKET: DX 4.54207e-05 5.36042e-05 DU -41.1742 57.7961 DUDX -1.86327e+06 45416.3 2.0457e+06 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 3366.6046 7896.0616 5239.1670 420.1889 -49.3012 260.6586 0.0000 37706.4075 0.0000 54839.7870 0.0000 54839.7870 54839.7870 0.0000 LINE MINIMIZER BRACKET: DX 4.54207e-06 5.36042e-05 DU -0.217744 57.7961 DUDX -141620 45416.3 2.0457e+06 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 3365.8492 7894.1059 5245.7396 420.0098 -49.3005 256.7328 0.0000 37706.4074 0.0000 54839.5441 0.0000 54839.5441 54839.5441 0.0000 LINE MINIMIZER BRACKET: DX 3.43724e-06 1.10483e-06 DU -0.24291 0.0251658 DUDX -141620 109.605 45416.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.53502e+06 TO 3535.02 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 3257.8381 7729.2510 5205.2577 423.0116 -49.3629 148.7568 0.0000 37706.3328 0.0000 54421.0851 0.0000 54421.0851 54421.0851 0.0000 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 3185.2711 7579.0211 5202.0755 429.5141 -49.4266 61.5976 0.0000 37706.2538 0.0000 54114.3065 0.0000 54114.3065 54114.3065 0.0000 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 3147.2425 7443.4756 5235.3731 439.5730 -49.4916 -6.9950 0.0000 37706.1700 0.0000 53915.3475 0.0000 53915.3475 53915.3475 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.41222e+06 TO 4412.22 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 3018.9889 7356.9182 5238.2242 432.5196 -49.5628 -10.9904 0.0000 37706.3300 0.0000 53692.4277 0.0000 53692.4277 53692.4277 0.0000 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 2923.0265 7278.2218 5750.8443 442.4191 -49.6337 25.7338 0.0000 37706.4963 0.0000 54077.1082 0.0000 54077.1082 54077.1082 0.0000 LINE MINIMIZER BRACKET: DX 0.000135156 0.000135156 DU -222.92 384.68 DUDX -4.41222e+06 930336 4.44431e+06 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 3039.7424 7372.0995 5192.3279 432.3714 -49.5500 -13.1068 0.0000 37706.3007 0.0000 53680.1851 0.0000 53680.1851 53680.1851 0.0000 LINE MINIMIZER BRACKET: DX 0.000110784 2.43711e-05 DU -235.162 12.2426 DUDX -4.41222e+06 61267.1 930336 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 3049.5206 7379.0726 5177.6271 432.5000 -49.5441 -13.6469 0.0000 37706.2873 0.0000 53681.8167 0.0000 53681.8167 53681.8167 0.0000 LINE MINIMIZER BRACKET: DX 1.10784e-05 2.43711e-05 DU -1.63159 12.2426 DUDX -358141 61267.1 930336 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 3041.1653 7373.1212 5189.9189 432.3824 -49.5491 -13.2026 0.0000 37706.2987 0.0000 53680.1348 0.0000 53680.1348 53680.1348 0.0000 LINE MINIMIZER BRACKET: DX 9.4511e-06 1.62735e-06 DU -1.68189 0.050304 DUDX -358141 536.276 61267.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.23666e+06 TO 2236.66 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 2892.4182 7250.0101 5181.1020 434.4167 -49.6002 8.4972 0.0000 37706.4255 0.0000 53423.2696 0.0000 53423.2696 53423.2696 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 2771.0072 7137.8746 5204.3231 438.8871 -49.6514 74.3293 0.0000 37706.5524 0.0000 53283.3222 0.0000 53283.3222 53283.3222 0.0000 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 2676.8868 7036.7029 5259.4782 445.7336 -49.7030 217.2853 0.0000 37706.6790 0.0000 53293.0628 0.0000 53293.0628 53293.0628 0.0000 LINE MINIMIZER BRACKET: DX 0.000142155 0.000142155 DU -139.947 9.74061 DUDX -1.4221e+06 -510817 724712 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 2726.1504 7091.9216 5224.7888 441.6172 -49.6741 124.8467 0.0000 37706.6083 0.0000 53266.2589 0.0000 53266.2589 53266.2589 0.0000 LINE MINIMIZER BRACKET: DX 6.26708e-05 7.94841e-05 DU -17.0633 26.8039 DUDX -510817 -21935 724712 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 2720.8402 7086.2457 5227.8218 441.9961 -49.6770 132.5094 0.0000 37706.6153 0.0000 53266.3516 0.0000 53266.3516 53266.3516 0.0000 LINE MINIMIZER BRACKET: DX 6.26708e-05 7.94841e-06 DU -17.0633 0.0927314 DUDX -510817 -21935 45519.9 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 2724.4078 7090.0652 5225.7681 441.7401 -49.6750 127.3136 0.0000 37706.6106 0.0000 53266.2302 0.0000 53266.2302 53266.2302 0.0000 LINE MINIMIZER BRACKET: DX 2.59434e-06 5.35407e-06 DU -0.0286632 0.121395 DUDX -21935 -73.3969 45519.9 LINE MINIMIZER REDUCING GRADIENT FROM 3.44246e+06 TO 3442.46 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 2654.8735 6933.5311 5147.9392 454.1233 -49.7230 134.3531 0.0000 37706.6061 0.0000 52981.7034 0.0000 52981.7034 52981.7034 0.0000 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 2615.2507 6794.2992 5178.4598 472.2850 -49.7699 149.5926 0.0000 37706.6012 0.0000 52866.7188 0.0000 52866.7188 52866.7188 0.0000 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 2606.4025 6673.0245 5289.1163 495.4432 -49.8156 170.4975 0.0000 37706.5958 0.0000 52891.2641 0.0000 52891.2641 52891.2641 0.0000 LINE MINIMIZER BRACKET: DX 0.000109069 0.000109069 DU -114.985 24.5453 DUDX -1.78285e+06 -371940 783932 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 2609.1527 6754.5606 5205.6171 478.9997 -49.7842 155.5549 0.0000 37706.5996 0.0000 52860.7004 0.0000 52860.7004 52860.7004 0.0000 LINE MINIMIZER BRACKET: DX 3.39768e-05 7.50923e-05 DU -6.01837 30.5637 DUDX -371940 13475.4 783932 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 2609.6273 6758.4554 5202.5752 478.3071 -49.7828 154.9360 0.0000 37706.5998 0.0000 52860.7182 0.0000 52860.7182 52860.7182 0.0000 LINE MINIMIZER BRACKET: DX 3.39768e-06 7.50923e-05 DU -0.0177758 30.5637 DUDX -23937.4 13475.4 783932 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 2609.3202 6755.9614 5204.5135 478.7497 -49.7837 155.3315 0.0000 37706.5997 0.0000 52860.6922 0.0000 52860.6922 52860.6922 0.0000 LINE MINIMIZER BRACKET: DX 2.17395e-06 1.22373e-06 DU -0.0259822 0.00820637 DUDX -23937.4 28.9983 13475.4 LINE MINIMIZER REDUCING GRADIENT FROM 5.46906e+06 TO 5469.06 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 2614.1257 6656.8516 5184.3805 485.0932 -49.8379 21.7518 0.0000 37706.5340 0.0000 52618.8990 0.0000 52618.8990 52618.8990 0.0000 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 2630.7418 6568.1801 5189.0797 493.2642 -49.8917 -78.1653 0.0000 37706.4692 0.0000 52459.6780 0.0000 52459.6780 52459.6780 0.0000 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 2658.9879 6489.7916 5221.3444 503.3583 -49.9452 -154.1744 0.0000 37706.4053 0.0000 52375.7680 0.0000 52375.7680 52375.7680 0.0000 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 2698.6711 6421.5333 5281.9852 515.4693 -49.9983 -212.0596 0.0000 37706.3422 0.0000 52361.9431 0.0000 52361.9431 52361.9431 0.0000 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 2749.6172 6363.2669 5371.0412 529.6774 -50.0511 -254.5630 0.0000 37706.2800 0.0000 52415.2686 0.0000 52415.2686 52415.2686 0.0000 LINE MINIMIZER BRACKET: DX 5.25755e-05 5.25755e-05 DU -13.8248 53.3255 DUDX -916069 380330 1.64648e+06 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 2685.7603 6440.6656 5261.1042 511.6739 -49.9827 -196.6207 0.0000 37706.3609 0.0000 52358.9616 0.0000 52358.9616 52358.9616 0.0000 LINE MINIMIZER BRACKET: DX 3.70333e-05 1.55422e-05 DU -16.8064 2.98155 DUDX -916069 2898.8 380330 LINE MINIMIZER REDUCING GRADIENT FROM 4.32866e+06 TO 4328.66 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 2702.7110 6361.6373 5163.5481 520.9061 -50.0403 -260.5261 0.0000 37706.2884 0.0000 52144.5246 0.0000 52144.5246 52144.5246 0.0000 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 2733.9693 6294.2673 5158.5376 534.3137 -50.0973 -308.7729 0.0000 37706.2186 0.0000 52068.4361 0.0000 52068.4361 52068.4361 0.0000 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 2779.9986 6238.7626 5230.0444 551.4937 -50.1539 -340.9549 0.0000 37706.1511 0.0000 52115.3416 0.0000 52115.3416 52115.3416 0.0000 LINE MINIMIZER BRACKET: DX 6.54893e-05 6.54893e-05 DU -76.0884 46.9055 DUDX -2.18722e+06 -181075 1.57798e+06 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 2737.9351 6288.1243 5162.5835 535.8822 -50.1031 -312.7726 0.0000 37706.2117 0.0000 52067.8612 0.0000 52067.8612 52067.8612 0.0000 LINE MINIMIZER BRACKET: DX 6.60782e-06 5.88815e-05 DU -0.57496 47.4804 DUDX -181075 6620.94 1.57798e+06 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 2737.5318 6288.7331 5162.1445 535.7237 -50.1025 -312.3799 0.0000 37706.2124 0.0000 52067.8630 0.0000 52067.8630 52067.8630 0.0000 LINE MINIMIZER BRACKET: DX 6.60782e-07 5.88815e-05 DU -0.00179881 47.4804 DUDX -12033.1 6620.94 1.57798e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.82992e+06 TO 1829.92 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 2678.6463 6157.4676 5193.6709 557.1316 -50.1912 -315.6481 0.0000 37706.0894 0.0000 51927.1664 0.0000 51927.1664 51927.1664 0.0000 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 2659.5788 6059.2923 5387.5398 592.6092 -50.2791 -291.5549 0.0000 37705.9810 0.0000 52063.1671 0.0000 52063.1671 52063.1671 0.0000 LINE MINIMIZER BRACKET: DX 0.000211048 0.000211048 DU -140.697 136.001 DUDX -1.82992e+06 26416.9 1.22927e+06 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 2682.7598 6169.1245 5182.3971 554.3063 -50.1823 -316.5170 0.0000 37706.1011 0.0000 51927.9894 0.0000 51927.9894 51927.9894 0.0000 LINE MINIMIZER BRACKET: DX 2.11048e-05 0.000211048 DU -0.822988 136.001 DUDX -104706 26416.9 1.22927e+06 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 2679.4449 6159.7947 5191.2636 556.5497 -50.1894 -315.8454 0.0000 37706.0919 0.0000 51927.1100 0.0000 51927.1100 51927.1100 0.0000 LINE MINIMIZER BRACKET: DX 1.68432e-05 4.26162e-06 DU -0.879365 0.0563775 DUDX -104706 87.3954 26416.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.7118e+06 TO 1711.8 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 2609.9305 6043.5603 5183.1300 577.0267 -50.1833 -303.5908 0.0000 37705.9201 0.0000 51765.7934 0.0000 51765.7934 51765.7934 0.0000 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 2574.7681 5949.2924 5252.4437 603.9930 -50.1758 -253.9404 0.0000 37705.7484 0.0000 51782.1294 0.0000 51782.1294 51782.1294 0.0000 LINE MINIMIZER BRACKET: DX 0.000173408 0.000173408 DU -161.317 16.336 DUDX -1.7118e+06 -415567 604999 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 2591.4517 6002.4900 5202.6626 587.2494 -50.1804 -288.4120 0.0000 37705.8501 0.0000 51751.1113 0.0000 51751.1113 51751.1113 0.0000 LINE MINIMIZER BRACKET: DX 7.06814e-05 0.000102727 DU -14.6821 31.0181 DUDX -415567 -195.128 604999 LINE MINIMIZER REDUCING GRADIENT FROM 1.51141e+06 TO 1511.41 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 2592.2675 5892.1202 5163.1587 613.5697 -50.1767 -323.2998 0.0000 37705.4959 0.0000 51593.1355 0.0000 51593.1355 51593.1355 0.0000 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 2624.5773 5805.4183 5230.5634 649.6575 -50.1737 -330.8004 0.0000 37705.1446 0.0000 51634.3870 0.0000 51634.3870 51634.3870 0.0000 LINE MINIMIZER BRACKET: DX 0.000193163 0.000193163 DU -157.976 41.2515 DUDX -1.51141e+06 -286732 699287 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 2598.3223 5864.8358 5172.1219 622.9239 -50.1758 -328.0562 0.0000 37705.3949 0.0000 51585.3668 0.0000 51585.3668 51585.3668 0.0000 LINE MINIMIZER BRACKET: DX 5.5354e-05 0.000137809 DU -7.76874 49.0202 DUDX -286732 4821.15 699287 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 2597.6007 5867.4765 5170.8392 621.9524 -50.1759 -327.6781 0.0000 37705.4049 0.0000 51585.4197 0.0000 51585.4197 51585.4197 0.0000 LINE MINIMIZER BRACKET: DX 5.5354e-06 0.000137809 DU -0.0529604 49.0202 DUDX -24003.6 4821.15 699287 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 2598.1996 5865.2768 5171.9011 622.7606 -50.1758 -327.9944 0.0000 37705.3965 0.0000 51585.3645 0.0000 51585.3645 51585.3645 0.0000 LINE MINIMIZER BRACKET: DX 4.60805e-06 9.27359e-07 DU -0.0552915 0.00233115 DUDX -24003.6 -2.79629 4821.15 LINE MINIMIZER REDUCING GRADIENT FROM 1.45219e+06 TO 1452.19 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 2651.4125 5790.3687 5173.9535 637.3140 -50.1691 -465.0197 0.0000 37704.8930 0.0000 51442.7529 0.0000 51442.7529 51442.7529 0.0000 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 2745.4943 5743.5013 5284.9180 661.7480 -50.1634 -561.4913 0.0000 37704.3863 0.0000 51528.3931 0.0000 51528.3931 51528.3931 0.0000 LINE MINIMIZER BRACKET: DX 0.000203005 0.000203005 DU -142.612 85.6402 DUDX -1.45219e+06 -138362 976916 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 2660.8460 5783.0587 5181.5968 639.7801 -50.1684 -478.9141 0.0000 37704.8306 0.0000 51441.0298 0.0000 51441.0298 51441.0298 0.0000 LINE MINIMIZER BRACKET: DX 2.50687e-05 0.000177937 DU -1.72308 87.3633 DUDX -138362 841.816 976916 LINE MINIMIZER REDUCING GRADIENT FROM 1.23302e+06 TO 1233.02 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 2673.1242 5724.1283 5126.7919 660.3982 -50.1427 -539.9909 0.0000 37704.2394 0.0000 51298.5484 0.0000 51298.5484 51298.5484 0.0000 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 2717.4519 5687.9105 5169.8288 688.8206 -50.1188 -583.6567 0.0000 37703.6533 0.0000 51333.8896 0.0000 51333.8896 51333.8896 0.0000 LINE MINIMIZER BRACKET: DX 0.000193198 0.000193198 DU -142.481 35.3411 DUDX -1.23302e+06 -285253 656943 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 2683.2762 5710.6888 5128.9672 668.2241 -50.1352 -555.0170 0.0000 37704.0602 0.0000 51290.0644 0.0000 51290.0644 51290.0644 0.0000 LINE MINIMIZER BRACKET: DX 5.8856e-05 0.000134342 DU -8.48399 43.8251 DUDX -285253 -2303.44 656943 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 2686.0076 5707.9165 5130.7775 670.1126 -50.1336 -558.2288 0.0000 37704.0193 0.0000 51290.4711 0.0000 51290.4711 51290.4711 0.0000 LINE MINIMIZER BRACKET: DX 5.8856e-05 1.34342e-05 DU -8.48399 0.406703 DUDX -285253 -2303.44 62898.3 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 2683.5425 5710.4066 5129.1260 668.4113 -50.1351 -555.3417 0.0000 37704.0562 0.0000 51290.0657 0.0000 51290.0657 51290.0657 0.0000 LINE MINIMIZER BRACKET: DX 5.8856e-05 1.34342e-06 DU -8.48399 0.00129213 DUDX -285253 -2303.44 4206.69 LINE MINIMIZER REDUCING GRADIENT FROM 1.00037e+06 TO 1000.37 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 2601.3726 5655.7595 5107.3420 684.7072 -50.0820 -559.3143 0.0000 37703.3402 0.0000 51143.1253 0.0000 51143.1253 51143.1253 0.0000 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 2549.4904 5624.7693 5137.6526 706.1526 -50.0294 -547.0876 0.0000 37702.6280 0.0000 51123.5759 0.0000 51123.5759 51123.5759 0.0000 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 2528.6430 5617.0268 5226.2858 732.9410 -49.9770 -517.7207 0.0000 37701.9194 0.0000 51239.1183 0.0000 51239.1183 51239.1183 0.0000 LINE MINIMIZER BRACKET: DX 0.000223719 0.000223719 DU -19.5494 115.542 DUDX -376570 207490 833132 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 2564.2397 5633.0023 5120.7204 698.0082 -50.0479 -553.2807 0.0000 37702.8781 0.0000 51115.5201 0.0000 51115.5201 51115.5201 0.0000 LINE MINIMIZER BRACKET: DX 0.000145008 7.87109e-05 DU -27.6053 8.05586 DUDX -376570 -1961.47 207490 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 2562.5926 5632.0490 5122.0994 698.7931 -50.0460 -552.7551 0.0000 37702.8531 0.0000 51115.5863 0.0000 51115.5863 51115.5863 0.0000 LINE MINIMIZER BRACKET: DX 0.000145008 7.87109e-06 DU -27.6053 0.0661953 DUDX -376570 -1961.47 18768.7 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 2564.0732 5632.9056 5120.8552 698.0864 -50.0477 -553.2291 0.0000 37702.8757 0.0000 51115.5194 0.0000 51115.5194 51115.5194 0.0000 LINE MINIMIZER BRACKET: DX 7.87109e-07 7.08399e-06 DU -0.000660512 0.0668558 DUDX -1961.47 109.665 18768.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.01462e+06 TO 1014.62 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 2507.3914 5597.1774 5105.4088 714.6106 -50.0066 -540.7743 0.0000 37701.9829 0.0000 51035.7904 0.0000 51035.7904 51035.7904 0.0000 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 2477.0486 5579.3741 5249.2508 742.6009 -49.9665 -509.7112 0.0000 37701.0953 0.0000 51189.6920 0.0000 51189.6920 51189.6920 0.0000 LINE MINIMIZER BRACKET: DX 0.000192469 0.000192469 DU -79.729 153.902 DUDX -1.01462e+06 178633 1.42183e+06 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 2514.2389 5601.4103 5097.9428 711.3997 -50.0127 -543.8134 0.0000 37702.1170 0.0000 51033.2825 0.0000 51033.2825 51033.2825 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.5646 LDB: ============== END OF LOAD BALANCING =============== 3.56466 LDB: =============== DONE WITH MIGRATION ================ 3.5648 LINE MINIMIZER BRACKET: DX 0.000163474 2.89954e-05 DU -82.2369 2.50796 DUDX -1.01462e+06 -5218.73 178633 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0336997 s/step 0.390043 days/ns 90.1406 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 2513.5272 5600.9687 5098.5256 711.7091 -50.0121 -543.5283 0.0000 37702.1036 0.0000 51033.2938 0.0000 51033.2938 51033.2938 0.0000 LINE MINIMIZER BRACKET: DX 0.000163474 2.89954e-06 DU -82.2369 0.0113552 DUDX -1.01462e+06 -5218.73 13048.5 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 2514.0350 5601.2837 5098.1056 711.4878 -50.0125 -543.7324 0.0000 37702.1132 0.0000 51033.2803 0.0000 51033.2803 51033.2803 0.0000 LINE MINIMIZER BRACKET: DX 8.28244e-07 2.0713e-06 DU -0.00215353 0.0135087 DUDX -5218.73 -3.5479 13048.5 LINE MINIMIZER REDUCING GRADIENT FROM 851211 TO 851.211 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 2489.5879 5561.7791 5072.1995 722.4607 -49.9861 -573.8504 0.0000 37701.0670 0.0000 50923.2578 0.0000 50923.2578 50923.2578 0.0000 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 2487.5602 5539.4579 5103.3197 738.8202 -49.9601 -593.6569 0.0000 37700.0282 0.0000 50925.5691 0.0000 50925.5691 50925.5691 0.0000 LINE MINIMIZER BRACKET: DX 0.000195022 0.000195022 DU -110.023 2.31132 DUDX -851211 -275998 298794 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 2485.8038 5548.9332 5080.0123 729.6425 -49.9736 -584.6189 0.0000 37700.5681 0.0000 50910.3674 0.0000 50910.3674 50910.3674 0.0000 LINE MINIMIZER BRACKET: DX 9.34962e-05 0.000101526 DU -12.8904 15.2017 DUDX -275998 202.271 298794 LINE MINIMIZER REDUCING GRADIENT FROM 790702 TO 790.702 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 2472.5758 5511.5796 5072.7151 726.9889 -49.9258 -623.7466 0.0000 37699.2215 0.0000 50809.4086 0.0000 50809.4086 50809.4086 0.0000 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 2481.0963 5492.1377 5136.0201 728.6796 -49.8776 -648.8768 0.0000 37697.8818 0.0000 50837.0611 0.0000 50837.0611 50837.0611 0.0000 LINE MINIMIZER BRACKET: DX 0.000206794 0.000206794 DU -100.959 27.6524 DUDX -790702 -180192 448073 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 2472.7861 5504.1820 5083.4695 727.0238 -49.9120 -632.3444 0.0000 37698.8363 0.0000 50804.0413 0.0000 50804.0413 50804.0413 0.0000 LINE MINIMIZER BRACKET: DX 5.93521e-05 0.000147442 DU -5.36736 33.0198 DUDX -180192 -419.101 448073 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.20125e+06 TO 1201.25 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 2434.9073 5467.6521 5150.7888 742.2821 -49.9809 -585.0518 0.0000 37698.5029 0.0000 50859.1005 0.0000 50859.1005 50859.1005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000200527 DU 0 55.0593 DUDX -1.20125e+06 -1.20125e+06 1.43439e+06 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 2454.5450 5488.7944 5053.0456 731.3968 -49.9401 -615.1983 0.0000 37698.6995 0.0000 50761.3428 0.0000 50761.3428 50761.3428 0.0000 LINE MINIMIZER BRACKET: DX 8.161e-05 0.000118917 DU -42.6985 97.7578 DUDX -1.20125e+06 108756 1.43439e+06 PRESSURE: 110 0 0 0 0 0 0 0 0 0 GPRESSURE: 110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110 2456.1962 5490.3129 5051.8481 730.8277 -49.9373 -617.0354 0.0000 37698.7131 0.0000 50760.9252 0.0000 50760.9252 50760.9252 0.0000 LINE MINIMIZER BRACKET: DX 7.3449e-05 8.161e-06 DU -43.1161 0.417545 DUDX -1.20125e+06 -7068.82 108756 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 2456.0293 5490.1608 5051.9297 730.8834 -49.9376 -616.8530 0.0000 37698.7116 0.0000 50760.9242 0.0000 50760.9242 50760.9242 0.0000 LINE MINIMIZER BRACKET: DX 8.161e-07 7.3449e-06 DU -0.00102761 0.418573 DUDX -7068.82 4685.05 108756 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 2456.0950 5490.2207 5051.8965 730.8614 -49.9375 -616.9249 0.0000 37698.7122 0.0000 50760.9234 0.0000 50760.9234 50760.9234 0.0000 LINE MINIMIZER BRACKET: DX 4.94487e-07 3.21612e-07 DU -0.00178421 0.000756602 DUDX -7068.82 57.6133 4685.05 LINE MINIMIZER REDUCING GRADIENT FROM 488338 TO 488.338 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 2344.3861 5446.2892 5160.5618 715.2082 -49.9116 -560.2470 0.0000 37697.8408 0.0000 50754.1274 0.0000 50754.1274 50754.1274 0.0000 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 2314.9214 5433.5425 5475.5459 717.4206 -49.8881 -474.5854 0.0000 37696.9786 0.0000 51113.9356 0.0000 51113.9356 51113.9356 0.0000 LINE MINIMIZER BRACKET: DX 0.00046101 0.00046101 DU -6.79602 359.808 DUDX -488338 410177 1.14064e+06 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 2388.2910 5463.6163 5076.4642 720.3169 -49.9238 -590.9318 0.0000 37698.2603 0.0000 50706.0931 0.0000 50706.0931 50706.0931 0.0000 LINE MINIMIZER BRACKET: DX 0.000238502 0.000222508 DU -54.8303 48.0343 DUDX -488338 13005.6 410177 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 2394.1130 5465.9044 5070.6517 721.1249 -49.9252 -593.8443 0.0000 37698.3054 0.0000 50706.3300 0.0000 50706.3300 50706.3300 0.0000 LINE MINIMIZER BRACKET: DX 2.38502e-05 0.000222508 DU -0.236904 48.0343 DUDX -33006.9 13005.6 410177 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 2389.9197 5464.2565 5074.7479 720.5407 -49.9242 -591.7647 0.0000 37698.2731 0.0000 50706.0489 0.0000 50706.0489 50706.0489 0.0000 LINE MINIMIZER BRACKET: DX 1.7089e-05 6.76122e-06 DU -0.281065 0.0441615 DUDX -33006.9 43.3542 13005.6 LINE MINIMIZER REDUCING GRADIENT FROM 854154 TO 854.154 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 2331.7059 5436.1975 5076.8391 703.1278 -49.8814 -568.2568 0.0000 37697.3581 0.0000 50627.0902 0.0000 50627.0902 50627.0902 0.0000 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 2323.5588 5429.2813 5209.2832 694.0161 -49.8379 -528.5039 0.0000 37696.4408 0.0000 50774.2384 0.0000 50774.2384 50774.2384 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.23802 LDB: ============== END OF LOAD BALANCING =============== 4.23809 LDB: =============== DONE WITH MIGRATION ================ 4.23817 LINE MINIMIZER BRACKET: DX 0.000228894 0.000228894 DU -78.9587 147.148 DUDX -854154 153458 1.12616e+06 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120 2337.4366 5439.1349 5067.7764 705.2537 -49.8880 -572.8569 0.0000 37697.4991 0.0000 50624.3557 0.0000 50624.3557 50624.3557 0.0000 LINE MINIMIZER BRACKET: DX 0.000193657 3.52374e-05 DU -81.6932 2.73453 DUDX -854154 1682.5 153458 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 2341.0895 5440.9630 5064.1151 706.5062 -49.8917 -575.2263 0.0000 37697.5766 0.0000 50625.1326 0.0000 50625.1326 50625.1326 0.0000 LINE MINIMIZER BRACKET: DX 1.93657e-05 3.52374e-05 DU -0.776873 2.73453 DUDX -81944.4 1682.5 153458 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 2337.7858 5439.3109 5067.3680 705.3762 -49.8884 -573.0988 0.0000 37697.5068 0.0000 50624.3605 0.0000 50624.3605 50624.3605 0.0000 LINE MINIMIZER BRACKET: DX 1.93657e-06 3.52374e-05 DU -0.00478734 2.73453 DUDX -6671.98 1682.5 153458 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 2337.5070 5439.1704 5067.6929 705.2784 -49.8881 -572.9060 0.0000 37697.5007 0.0000 50624.3554 0.0000 50624.3554 50624.3554 0.0000 LINE MINIMIZER BRACKET: DX 1.54444e-06 3.92131e-07 DU -0.00507204 0.000284699 DUDX -6671.98 -9.03597 1682.5 LINE MINIMIZER REDUCING GRADIENT FROM 546793 TO 546.793 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 2347.8179 5417.8649 5047.0160 695.2801 -49.8793 -605.0273 0.0000 37696.5828 0.0000 50549.6552 0.0000 50549.6552 50549.6552 0.0000 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 2381.5753 5407.7253 5097.8142 691.2379 -49.8712 -627.3144 0.0000 37695.6627 0.0000 50596.8297 0.0000 50596.8297 50596.8297 0.0000 LINE MINIMIZER BRACKET: DX 0.000252443 0.000252443 DU -74.7003 47.1746 DUDX -546793 -49746.5 419151 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 2350.2561 5416.2735 5049.1105 694.5803 -49.8784 -607.8227 0.0000 37696.4862 0.0000 50549.0055 0.0000 50549.0055 50549.0055 0.0000 LINE MINIMIZER BRACKET: DX 2.65367e-05 0.000225906 DU -0.649621 47.8242 DUDX -49746.5 732.736 419151 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 2350.0006 5416.4271 5048.8659 694.6473 -49.8785 -607.5480 0.0000 37696.4958 0.0000 50549.0102 0.0000 50549.0102 50549.0102 0.0000 LINE MINIMIZER BRACKET: DX 2.65367e-06 0.000225906 DU -0.00470911 47.8242 DUDX -4302.15 732.736 419151 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 2350.2186 5416.2959 5049.0743 694.5900 -49.8784 -607.7826 0.0000 37696.4876 0.0000 50549.0054 0.0000 50549.0054 50549.0054 0.0000 LINE MINIMIZER BRACKET: DX 2.26592e-06 3.87755e-07 DU -0.00486961 0.000160491 DUDX -4302.15 -2.80876 732.736 LINE MINIMIZER REDUCING GRADIENT FROM 590485 TO 590.485 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 2348.5865 5402.5176 5052.8061 678.0880 -49.8436 -632.6432 0.0000 37695.6528 0.0000 50495.1642 0.0000 50495.1642 50495.1642 0.0000 PRESSURE: 130 0 0 0 0 0 0 0 0 0 GPRESSURE: 130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130 2366.0420 5397.1481 5134.8532 666.9366 -49.8094 -650.1970 0.0000 37694.8166 0.0000 50559.7901 0.0000 50559.7901 50559.7901 0.0000 LINE MINIMIZER BRACKET: DX 0.00019153 0.00019153 DU -53.8411 64.6259 DUDX -590485 30957.4 633392 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 2347.8929 5403.5170 5048.8688 679.4929 -49.8470 -630.4907 0.0000 37695.7363 0.0000 50495.1702 0.0000 50495.1702 50495.1702 0.0000 LINE MINIMIZER BRACKET: DX 1.9153e-05 0.00019153 DU -0.0060132 64.6259 DUDX -31604.4 30957.4 633392 LINE MINIMIZER REDUCING GRADIENT FROM 398257 TO 398.257 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 2313.1496 5383.4744 5043.6713 673.0904 -49.8226 -616.9685 0.0000 37694.9574 0.0000 50441.5519 0.0000 50441.5519 50441.5519 0.0000 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 2297.0075 5372.0574 5091.9095 670.6689 -49.7989 -597.9635 0.0000 37694.1810 0.0000 50478.0619 0.0000 50478.0619 50478.0619 0.0000 LINE MINIMIZER BRACKET: DX 0.000249603 0.000249603 DU -53.6183 36.5099 DUDX -398257 -32693.7 323476 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 2310.6945 5381.9441 5046.1430 672.6703 -49.8202 -615.3249 0.0000 37694.8795 0.0000 50441.1865 0.0000 50441.1865 50441.1865 0.0000 LINE MINIMIZER BRACKET: DX 2.49603e-05 0.000224643 DU -0.365429 36.8754 DUDX -32693.7 3403.05 323476 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 2310.9317 5382.0933 5045.8718 672.7106 -49.8204 -615.4917 0.0000 37694.8873 0.0000 50441.1825 0.0000 50441.1825 50441.1825 0.0000 LINE MINIMIZER BRACKET: DX 2.24643e-05 2.49603e-06 DU -0.369423 0.00399421 DUDX -32693.7 -202.782 3403.05 LINE MINIMIZER REDUCING GRADIENT FROM 426640 TO 426.64 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 2278.5157 5366.0983 5035.9977 663.5109 -49.7645 -590.4664 0.0000 37694.0550 0.0000 50397.9466 0.0000 50397.9466 50397.9466 0.0000 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 2266.4402 5357.9911 5078.2947 657.8368 -49.7083 -557.4423 0.0000 37693.2247 0.0000 50446.6369 0.0000 50446.6369 50446.6369 0.0000 LINE MINIMIZER BRACKET: DX 0.000213875 0.000213875 DU -43.2358 48.6903 DUDX -426640 17255.7 434257 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 2280.8471 5367.3453 5034.5254 664.2690 -49.7701 -593.3172 0.0000 37694.1381 0.0000 50398.0376 0.0000 50398.0376 50398.0376 0.0000 LINE MINIMIZER BRACKET: DX 2.13875e-05 0.000213875 DU -0.0909035 48.6903 DUDX -25799.1 17255.7 434257 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 2279.4266 5366.5891 5035.3441 663.8108 -49.7668 -591.6197 0.0000 37694.0883 0.0000 50397.8725 0.0000 50397.8725 50397.8725 0.0000 LINE MINIMIZER BRACKET: DX 1.28072e-05 8.58032e-06 DU -0.165008 0.0741042 DUDX -25799.1 15.8995 17255.7 LINE MINIMIZER REDUCING GRADIENT FROM 345898 TO 345.898 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140 2262.2583 5359.4179 5040.4871 650.6639 -49.7399 -598.2354 0.0000 37693.0871 0.0000 50357.9390 0.0000 50357.9390 50357.9390 0.0000 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 2267.1134 5363.5025 5122.7144 643.0743 -49.7133 -598.2883 0.0000 37692.0915 0.0000 50440.4947 0.0000 50440.4947 50440.4947 0.0000 LINE MINIMIZER BRACKET: DX 0.000288936 0.000288936 DU -39.9336 82.5557 DUDX -345898 72175.2 498594 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 2263.6370 5359.8482 5034.2083 652.5237 -49.7445 -597.5637 0.0000 37693.2584 0.0000 50356.1673 0.0000 50356.1673 50356.1673 0.0000 LINE MINIMIZER BRACKET: DX 0.000239375 4.95619e-05 DU -41.7052 1.77161 DUDX -345898 -625.692 72175.2 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 2263.4699 5359.7903 5034.7340 652.3304 -49.7441 -597.6395 0.0000 37693.2412 0.0000 50356.1822 0.0000 50356.1822 50356.1822 0.0000 LINE MINIMIZER BRACKET: DX 0.000239375 4.95619e-06 DU -41.7052 0.0148265 DUDX -345898 -625.692 6637.64 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 2263.6200 5359.8423 5034.2598 652.5043 -49.7445 -597.5714 0.0000 37693.2568 0.0000 50356.1673 0.0000 50356.1673 50356.1673 0.0000 LINE MINIMIZER BRACKET: DX 4.95619e-07 4.46057e-06 DU -3.89866e-05 0.0148655 DUDX -625.692 100.465 6637.64 LINE MINIMIZER REDUCING GRADIENT FROM 317681 TO 317.681 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 2299.8980 5349.8523 5023.9715 648.5642 -49.7233 -630.5339 0.0000 37691.7021 0.0000 50333.7309 0.0000 50333.7309 50333.7309 0.0000 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 2375.3956 5360.2925 5139.4384 652.6324 -49.7021 -646.0353 0.0000 37690.1528 0.0000 50522.1744 0.0000 50522.1744 50522.1744 0.0000 LINE MINIMIZER BRACKET: DX 0.000402286 0.000402286 DU -22.4364 188.444 DUDX -317681 205470 732326 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 2280.9623 5351.3247 5013.1463 649.1758 -49.7316 -619.7171 0.0000 37692.3128 0.0000 50317.4732 0.0000 50317.4732 50317.4732 0.0000 LINE MINIMIZER BRACKET: DX 0.000244085 0.000158201 DU -38.6941 16.2577 DUDX -317681 205.002 205470 LINE MINIMIZER REDUCING GRADIENT FROM 341672 TO 341.672 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 2304.7045 5347.7454 5041.9685 634.8768 -49.6415 -649.2238 0.0000 37690.5148 0.0000 50320.9446 0.0000 50320.9446 50320.9446 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000381684 DU 0 3.47143 DUDX -341672 -341672 366237 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 2287.5696 5347.3064 5004.0299 640.6464 -49.6878 -636.0772 0.0000 37691.4362 0.0000 50285.2236 0.0000 50285.2236 50285.2236 0.0000 LINE MINIMIZER BRACKET: DX 0.000185894 0.00019579 DU -32.2496 35.721 DUDX -341672 -2030.6 366237 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150 2288.8140 5347.1349 5005.5931 639.9206 -49.6831 -637.5801 0.0000 37691.3440 0.0000 50285.5434 0.0000 50285.5434 50285.5434 0.0000 LINE MINIMIZER BRACKET: DX 0.000185894 1.9579e-05 DU -32.2496 0.319761 DUDX -341672 -2030.6 34713.7 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 2287.6894 5347.2871 5004.1641 640.5724 -49.6873 -636.2294 0.0000 37691.4270 0.0000 50285.2233 0.0000 50285.2233 50285.2233 0.0000 LINE MINIMIZER BRACKET: DX 1.9579e-06 1.76211e-05 DU -0.000361847 0.320123 DUDX -2030.6 1638.59 34713.7 LINE MINIMIZER REDUCING GRADIENT FROM 305489 TO 305.489 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 2273.1731 5332.3559 5012.7817 632.9018 -49.6497 -635.4513 0.0000 37689.7137 0.0000 50255.8251 0.0000 50255.8251 50255.8251 0.0000 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 2293.5741 5331.6967 5132.1439 631.6736 -49.6124 -627.3832 0.0000 37688.0071 0.0000 50400.0999 0.0000 50400.0999 50400.0999 0.0000 LINE MINIMIZER BRACKET: DX 0.000358842 0.000358842 DU -29.3982 144.275 DUDX -305489 150714 663532 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 2274.0415 5335.6201 4998.7940 634.7230 -49.6618 -636.4706 0.0000 37690.2680 0.0000 50247.3142 0.0000 50247.3142 50247.3142 0.0000 LINE MINIMIZER BRACKET: DX 0.000242605 0.000116237 DU -37.909 8.51087 DUDX -305489 -3259.4 150714 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 2273.7896 5335.2260 4999.6872 634.5115 -49.6606 -636.4022 0.0000 37690.2124 0.0000 50247.3639 0.0000 50247.3639 50247.3639 0.0000 LINE MINIMIZER BRACKET: DX 0.000242605 1.16237e-05 DU -37.909 0.0497261 DUDX -305489 -3259.4 11847.1 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 2273.9839 5335.5336 4998.9778 634.6767 -49.6616 -636.4565 0.0000 37690.2560 0.0000 50247.3101 0.0000 50247.3101 50247.3101 0.0000 LINE MINIMIZER BRACKET: DX 2.51322e-06 9.11046e-06 DU -0.00410033 0.0538264 DUDX -3259.4 1.11356 11847.1 LINE MINIMIZER REDUCING GRADIENT FROM 426010 TO 426.01 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 2250.7205 5316.4144 5018.2031 631.1501 -49.5930 -612.6936 0.0000 37688.2736 0.0000 50242.4751 0.0000 50242.4751 50242.4751 0.0000 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 2260.4063 5312.7702 5182.1761 634.9583 -49.5247 -577.8654 0.0000 37686.2995 0.0000 50449.2203 0.0000 50449.2203 50449.2203 0.0000 LINE MINIMIZER BRACKET: DX 0.000274049 0.000274049 DU -4.83502 206.745 DUDX -426010 383929 1.10096e+06 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 2257.6989 5323.6459 4989.5375 631.8816 -49.6257 -625.3305 0.0000 37689.2202 0.0000 50217.0279 0.0000 50217.0279 50217.0279 0.0000 LINE MINIMIZER BRACKET: DX 0.000143045 0.000131004 DU -30.2822 25.4472 DUDX -426010 2259.55 383929 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160 2258.9190 5324.6473 4988.5372 632.0677 -49.6293 -626.5659 0.0000 37689.3238 0.0000 50217.2998 0.0000 50217.2998 50217.2998 0.0000 LINE MINIMIZER BRACKET: DX 1.43045e-05 0.000131004 DU -0.271912 25.4472 DUDX -40289.2 2259.55 383929 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 2257.8169 5323.7442 4989.4183 631.8993 -49.6261 -625.4553 0.0000 37689.2306 0.0000 50217.0278 0.0000 50217.0278 50217.0278 0.0000 LINE MINIMIZER BRACKET: DX 1.2874e-05 1.43045e-06 DU -0.272073 0.000161048 DUDX -40289.2 -1988.3 2259.55 LINE MINIMIZER REDUCING GRADIENT FROM 375376 TO 375.376 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 2219.4404 5310.9664 5006.4387 631.1694 -49.5069 -602.9065 0.0000 37686.7105 0.0000 50202.3119 0.0000 50202.3119 50202.3119 0.0000 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 2228.9579 5326.8883 5173.7697 642.6639 -49.3874 -562.6887 0.0000 37684.2010 0.0000 50444.4047 0.0000 50444.4047 50444.4047 0.0000 LINE MINIMIZER BRACKET: DX 0.0003794 0.0003794 DU -14.7159 242.093 DUDX -375376 300542 973230 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 2230.5302 5313.0612 4980.2412 630.0011 -49.5597 -614.9501 0.0000 37687.8252 0.0000 50177.1491 0.0000 50177.1491 50177.1491 0.0000 LINE MINIMIZER BRACKET: DX 0.000211384 0.000168016 DU -39.8787 25.1628 DUDX -375376 -766.379 300542 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 2228.9992 5312.5973 4981.5181 630.0109 -49.5544 -613.8960 0.0000 37687.7137 0.0000 50177.3887 0.0000 50177.3887 50177.3887 0.0000 LINE MINIMIZER BRACKET: DX 0.000211384 1.68016e-05 DU -39.8787 0.23957 DUDX -375376 -766.379 29278.4 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 2230.3729 5313.0122 4980.3555 630.0010 -49.5592 -614.8461 0.0000 37687.8140 0.0000 50177.1503 0.0000 50177.1503 50177.1503 0.0000 LINE MINIMIZER BRACKET: DX 0.000211384 1.68016e-06 DU -39.8787 0.00123984 DUDX -375376 -766.379 2236.73 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 2230.4900 5313.0486 4980.2700 630.0011 -49.5596 -614.9236 0.0000 37687.8224 0.0000 50177.1490 0.0000 50177.1490 50177.1490 0.0000 LINE MINIMIZER BRACKET: DX 4.27985e-07 1.25218e-06 DU -0.000137111 0.00137695 DUDX -766.379 -1.43258 2236.73 LINE MINIMIZER REDUCING GRADIENT FROM 312226 TO 312.226 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 2235.0179 5285.7895 5052.0419 646.5979 -49.5637 -621.4997 0.0000 37685.0778 0.0000 50233.4617 0.0000 50233.4617 50233.4617 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000465903 DU 0 56.3127 DUDX -312226 -312226 589545 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 2227.6782 5300.1276 4970.7689 633.6621 -49.5611 -619.5835 0.0000 37686.8314 0.0000 50149.9235 0.0000 50149.9235 50149.9235 0.0000 LINE MINIMIZER BRACKET: DX 0.000167939 0.000297964 DU -27.2255 83.5382 DUDX -312226 -9473.33 589545 PRESSURE: 170 0 0 0 0 0 0 0 0 0 GPRESSURE: 170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170 2227.7031 5298.2063 4973.0371 634.5704 -49.5614 -620.1457 0.0000 37686.6557 0.0000 50150.4655 0.0000 50150.4655 50150.4655 0.0000 LINE MINIMIZER BRACKET: DX 0.000167939 2.97964e-05 DU -27.2255 0.541956 DUDX -312226 -9473.33 45956.8 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 2227.6712 5299.7908 4971.0707 633.8119 -49.5612 -619.6855 0.0000 37686.8012 0.0000 50149.8992 0.0000 50149.8992 50149.8992 0.0000 LINE MINIMIZER BRACKET: DX 5.10214e-06 2.46942e-05 DU -0.0242943 0.56625 DUDX -9473.33 -25.2548 45956.8 LINE MINIMIZER REDUCING GRADIENT FROM 397468 TO 397.468 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 2237.9543 5271.7908 5075.6318 637.2346 -49.5262 -658.4950 0.0000 37684.2488 0.0000 50198.8391 0.0000 50198.8391 50198.8391 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000334378 DU 0 48.9399 DUDX -397468 -397468 754961 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 2228.4143 5287.5149 4974.4188 633.4986 -49.5487 -636.3059 0.0000 37685.8662 0.0000 50123.8582 0.0000 50123.8582 50123.8582 0.0000 LINE MINIMIZER BRACKET: DX 0.000122194 0.000212185 DU -26.041 74.981 DUDX -397468 -26055.5 754961 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 2228.8987 5285.6320 4978.6605 633.6112 -49.5465 -638.9028 0.0000 37685.7041 0.0000 50124.0573 0.0000 50124.0573 50124.0573 0.0000 LINE MINIMIZER BRACKET: DX 0.000122194 2.12185e-05 DU -26.041 0.199118 DUDX -397468 -26055.5 45191.6 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 2228.5802 5286.8144 4975.8391 633.5338 -49.5479 -637.2704 0.0000 37685.8067 0.0000 50123.7559 0.0000 50123.7559 50123.7559 0.0000 LINE MINIMIZER BRACKET: DX 7.79999e-06 1.34185e-05 DU -0.102252 0.30137 DUDX -26055.5 -121.298 45191.6 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 601304 TO 601.304 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 2232.5023 5270.1967 5071.4191 639.3934 -49.5731 -628.6745 0.0000 37685.7533 0.0000 50221.0173 0.0000 50221.0173 50221.0173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000222127 DU 0 97.2613 DUDX -601304 -601304 1.19681e+06 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 2228.3112 5281.9134 4963.9482 633.8443 -49.5551 -636.0303 0.0000 37685.7907 0.0000 50108.2224 0.0000 50108.2224 50108.2224 0.0000 LINE MINIMIZER BRACKET: DX 6.42658e-05 0.000157861 DU -15.5336 112.795 DUDX -601304 102910 1.19681e+06 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 2228.2794 5282.6500 4963.0872 633.7102 -49.5541 -636.2758 0.0000 37685.7930 0.0000 50107.6898 0.0000 50107.6898 50107.6898 0.0000 LINE MINIMIZER BRACKET: DX 5.46703e-05 9.59552e-06 DU -16.0661 0.532574 DUDX -601304 7374.61 102910 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 2228.2726 5283.0693 4962.9793 633.6469 -49.5534 -636.4061 0.0000 37685.7944 0.0000 50107.8029 0.0000 50107.8029 50107.8029 0.0000 LINE MINIMIZER BRACKET: DX 5.46703e-06 9.59552e-06 DU -0.11308 0.532574 DUDX -48966.1 7374.61 102910 PRESSURE: 180 0 0 0 0 0 0 0 0 0 GPRESSURE: 180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180 2228.2780 5282.7051 4963.0568 633.7013 -49.5540 -636.2934 0.0000 37685.7932 0.0000 50107.6872 0.0000 50107.6872 50107.6872 0.0000 LINE MINIMIZER BRACKET: DX 4.74858e-06 7.18445e-07 DU -0.115707 0.00262694 DUDX -48966.1 50.4303 7374.61 LINE MINIMIZER REDUCING GRADIENT FROM 225021 TO 225.021 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 2225.5806 5264.3918 5072.0923 636.1481 -49.5411 -651.6840 0.0000 37685.6904 0.0000 50182.6780 0.0000 50182.6780 50182.6780 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000455735 DU 0 74.9909 DUDX -225021 -225021 535235 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 2222.9333 5276.0550 4967.4245 632.4677 -49.5500 -641.7780 0.0000 37685.7636 0.0000 50093.3161 0.0000 50093.3161 50093.3161 0.0000 LINE MINIMIZER BRACKET: DX 0.000131619 0.000324116 DU -14.3711 89.3619 DUDX -225021 5478.02 535235 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 2223.3027 5276.6713 4965.9553 632.5158 -49.5504 -641.2677 0.0000 37685.7665 0.0000 50093.3934 0.0000 50093.3934 50093.3934 0.0000 LINE MINIMIZER BRACKET: DX 1.31619e-05 0.000324116 DU -0.0773371 89.3619 DUDX -17247.6 5478.02 535235 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 2223.0191 5276.2027 4967.0494 632.4778 -49.5501 -641.6557 0.0000 37685.7643 0.0000 50093.3074 0.0000 50093.3074 50093.3074 0.0000 LINE MINIMIZER BRACKET: DX 9.98673e-06 3.17519e-06 DU -0.0860644 0.0087273 DUDX -17247.6 2.62803 5478.02 LINE MINIMIZER REDUCING GRADIENT FROM 192444 TO 192.444 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 2228.0929 5244.2810 4985.6795 642.4023 -49.6295 -649.3445 0.0000 37685.5733 0.0000 50087.0551 0.0000 50087.0551 50087.0551 0.0000 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 2271.2182 5224.2832 5083.2061 658.0213 -49.7114 -648.8297 0.0000 37685.3802 0.0000 50223.5678 0.0000 50223.5678 50223.5678 0.0000 LINE MINIMIZER BRACKET: DX 0.000413269 0.000413269 DU -6.2523 136.513 DUDX -192444 159695 498930 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 2221.0626 5257.3850 4967.0213 637.1428 -49.5930 -646.8214 0.0000 37685.6609 0.0000 50071.8582 0.0000 50071.8582 50071.8582 0.0000 LINE MINIMIZER BRACKET: DX 0.000224516 0.000188753 DU -21.4492 15.1969 DUDX -192444 759.284 159695 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 2220.7541 5259.1088 4965.9226 636.5979 -49.5886 -646.4102 0.0000 37685.6712 0.0000 50072.0559 0.0000 50072.0559 50072.0559 0.0000 LINE MINIMIZER BRACKET: DX 2.24516e-05 0.000188753 DU -0.197698 15.1969 DUDX -18380.4 759.284 159695 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 2221.0267 5257.5558 4966.9005 637.0875 -49.5925 -646.7814 0.0000 37685.6619 0.0000 50071.8586 0.0000 50071.8586 50071.8586 0.0000 LINE MINIMIZER BRACKET: DX 2.24516e-06 0.000188753 DU -0.0004148 15.1969 DUDX -1152.53 759.284 159695 LINE MINIMIZER REDUCING GRADIENT FROM 219692 TO 219.692 PRESSURE: 190 0 0 0 0 0 0 0 0 0 GPRESSURE: 190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190 2218.8884 5231.5149 4985.8226 645.7568 -49.6480 -654.5194 0.0000 37685.4223 0.0000 50063.2375 0.0000 50063.2375 50063.2375 0.0000 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 2246.0601 5214.7469 5080.6858 658.3215 -49.7068 -656.1717 0.0000 37685.1834 0.0000 50179.1191 0.0000 50179.1191 50179.1191 0.0000 LINE MINIMIZER BRACKET: DX 0.00033442 0.00033442 DU -8.62111 115.882 DUDX -219692 165350 521085 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 2216.2264 5241.6495 4967.7661 641.5081 -49.6236 -651.8850 0.0000 37685.5259 0.0000 50051.1673 0.0000 50051.1673 50051.1673 0.0000 LINE MINIMIZER BRACKET: DX 0.000189763 0.000144657 DU -20.6913 12.0702 DUDX -219692 888.455 165350 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 2216.2833 5243.1070 4966.4999 641.0065 -49.6205 -651.4582 0.0000 37685.5394 0.0000 50051.3575 0.0000 50051.3575 50051.3575 0.0000 LINE MINIMIZER BRACKET: DX 1.89763e-05 0.000144657 DU -0.190261 12.0702 DUDX -20956.1 888.455 165350 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 2216.2278 5241.7939 4967.6278 641.4574 -49.6233 -651.8432 0.0000 37685.5272 0.0000 50051.1676 0.0000 50051.1676 50051.1676 0.0000 LINE MINIMIZER BRACKET: DX 1.89763e-06 0.000144657 DU -0.000375877 12.0702 DUDX -1293.46 888.455 165350 LINE MINIMIZER REDUCING GRADIENT FROM 249276 TO 249.276 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 2218.7032 5213.7389 5001.4264 655.0835 -49.6490 -657.8011 0.0000 37685.1475 0.0000 50066.6495 0.0000 50066.6495 50066.6495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00030909 DU 0 15.4819 DUDX -249276 -249276 337614 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 2213.0746 5228.8366 4966.4898 646.2902 -49.6337 -654.9961 0.0000 37685.3689 0.0000 50035.4302 0.0000 50035.4302 50035.4302 0.0000 LINE MINIMIZER BRACKET: DX 0.000128687 0.000180403 DU -15.7374 31.2192 DUDX -249276 3351.98 337614 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 2213.1238 5230.0506 4965.5928 645.7513 -49.6326 -654.7235 0.0000 37685.3846 0.0000 50035.5470 0.0000 50035.5470 50035.5470 0.0000 LINE MINIMIZER BRACKET: DX 1.28687e-05 0.000180403 DU -0.116735 31.2192 DUDX -21521.8 3351.98 337614 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 2213.0777 5228.9993 4966.3559 646.2168 -49.6335 -654.9599 0.0000 37685.3710 0.0000 50035.4274 0.0000 50035.4274 50035.4274 0.0000 LINE MINIMIZER BRACKET: DX 1.11326e-05 1.7361e-06 DU -0.119626 0.00289132 DUDX -21521.8 2.16887 3351.98 LINE MINIMIZER REDUCING GRADIENT FROM 182716 TO 182.716 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 2212.7725 5179.9011 5007.2387 677.3389 -49.7359 -648.1823 0.0000 37684.6229 0.0000 50063.9560 0.0000 50063.9560 50063.9560 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.93342 LDB: ============== END OF LOAD BALANCING =============== 6.93344 LDB: =============== DONE WITH MIGRATION ================ 6.93356 LINE MINIMIZER BRACKET: DX 0 0.000548217 DU 0 28.5286 DUDX -182716 -182716 276903 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0336836 s/step 0.389857 days/ns 90.2891 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 2207.7293 5207.3393 4963.4326 656.9510 -49.6732 -654.3387 0.0000 37685.0791 0.0000 50016.5196 0.0000 50016.5196 50016.5196 0.0000 LINE MINIMIZER BRACKET: DX 0.000213346 0.000334871 DU -18.9078 47.4364 DUDX -182716 3449.46 276903 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 2207.9652 5209.3596 4962.5933 655.7969 -49.6692 -654.5152 0.0000 37685.1083 0.0000 50016.6389 0.0000 50016.6389 50016.6389 0.0000 LINE MINIMIZER BRACKET: DX 2.13346e-05 0.000334871 DU -0.119311 47.4364 DUDX -14651.1 3449.46 276903 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 2207.7692 5207.7222 4963.2537 656.7295 -49.6725 -654.3743 0.0000 37685.0847 0.0000 50016.5125 0.0000 50016.5125 50016.5125 0.0000 LINE MINIMIZER BRACKET: DX 1.7265e-05 4.06957e-06 DU -0.126323 0.00701235 DUDX -14651.1 4.46688 3449.46 LINE MINIMIZER REDUCING GRADIENT FROM 199051 TO 199.051 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 2206.3732 5170.6767 5039.3174 672.7086 -49.7074 -677.1384 0.0000 37684.1702 0.0000 50046.4003 0.0000 50046.4003 50046.4003 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000515187 DU 0 29.8877 DUDX -199051 -199051 298675 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 2201.2685 5190.2230 4974.4911 661.8676 -49.6859 -665.4579 0.0000 37684.7301 0.0000 49997.4366 0.0000 49997.4366 49997.4366 0.0000 LINE MINIMIZER BRACKET: DX 0.000199461 0.000315726 DU -19.0759 48.9637 DUDX -199051 5250.04 298675 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 2201.5801 5191.7957 4972.2609 661.2916 -49.6845 -664.4806 0.0000 37684.7655 0.0000 49997.5287 0.0000 49997.5287 49997.5287 0.0000 LINE MINIMIZER BRACKET: DX 1.99461e-05 0.000315726 DU -0.0920809 48.9637 DUDX -14505.4 5250.04 298675 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 2201.3441 5190.6376 4973.8747 661.7131 -49.6855 -665.2007 0.0000 37684.7395 0.0000 49997.4226 0.0000 49997.4226 49997.4226 0.0000 LINE MINIMIZER BRACKET: DX 1.46394e-05 5.30672e-06 DU -0.106065 0.0139842 DUDX -14505.4 8.20894 5250.04 LINE MINIMIZER REDUCING GRADIENT FROM 188939 TO 188.939 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 2219.7592 5148.6755 5012.4956 684.7286 -49.7215 -677.4266 0.0000 37683.6057 0.0000 50022.1166 0.0000 50022.1166 50022.1166 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000506388 DU 0 24.694 DUDX -188939 -188939 276083 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 2204.2301 5170.9650 4971.4303 669.4245 -49.6998 -671.6940 0.0000 37684.2878 0.0000 49978.9438 0.0000 49978.9438 49978.9438 0.0000 LINE MINIMIZER BRACKET: DX 0.000201251 0.000305137 DU -18.4788 43.1728 DUDX -188939 3483.08 276083 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 2203.6778 5172.7550 4970.5702 668.5664 -49.6984 -671.1415 0.0000 37684.3329 0.0000 49979.0623 0.0000 49979.0623 49979.0623 0.0000 LINE MINIMIZER BRACKET: DX 2.01251e-05 0.000305137 DU -0.118451 43.1728 DUDX -15270.4 3483.08 276083 PRESSURE: 210 0 0 0 0 0 0 0 0 0 GPRESSURE: 210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210 2204.1230 5171.2947 4971.2524 669.2635 -49.6996 -671.5930 0.0000 37684.2961 0.0000 49978.9373 0.0000 49978.9373 49978.9373 0.0000 LINE MINIMIZER BRACKET: DX 1.63841e-05 3.741e-06 DU -0.124984 0.00653246 DUDX -15270.4 5.09091 3483.08 LINE MINIMIZER REDUCING GRADIENT FROM 159291 TO 159.291 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 2231.4203 5134.4420 5006.9816 702.5316 -49.7392 -705.7446 0.0000 37682.9058 0.0000 50002.7975 0.0000 50002.7975 50002.7975 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000614905 DU 0 23.8602 DUDX -159291 -159291 230173 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 2209.7465 5153.5350 4967.8078 681.3457 -49.7156 -686.7676 0.0000 37683.7356 0.0000 49959.6875 0.0000 49959.6875 49959.6875 0.0000 LINE MINIMIZER BRACKET: DX 0.000247228 0.000367677 DU -19.2498 43.11 DUDX -159291 2325.34 230173 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 2208.8590 5155.1334 4967.0360 680.0580 -49.7140 -685.3386 0.0000 37683.7915 0.0000 49959.8254 0.0000 49959.8254 49959.8254 0.0000 LINE MINIMIZER BRACKET: DX 2.47228e-05 0.000367677 DU -0.137923 43.11 DUDX -13498.4 2325.34 230173 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 2209.6115 5153.7677 4967.6791 681.1552 -49.7153 -686.5586 0.0000 37683.7438 0.0000 49959.6833 0.0000 49959.6833 49959.6833 0.0000 LINE MINIMIZER BRACKET: DX 2.10861e-05 3.63665e-06 DU -0.142149 0.00422671 DUDX -13498.4 2.48002 2325.34 LINE MINIMIZER REDUCING GRADIENT FROM 196896 TO 196.896 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 2234.7342 5134.2369 5018.3755 707.6848 -49.7076 -737.5389 0.0000 37681.9674 0.0000 49989.7524 0.0000 49989.7524 49989.7524 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00056265 DU 0 30.0691 DUDX -196896 -196896 308941 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 2212.5212 5142.5355 4967.8647 690.0617 -49.7123 -708.7451 0.0000 37683.0429 0.0000 49937.5686 0.0000 49937.5686 49937.5686 0.0000 LINE MINIMIZER BRACKET: DX 0.000221268 0.000341382 DU -22.1146 52.1838 DUDX -196896 -1925.06 308941 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 2213.7768 5141.2130 4970.1190 691.6110 -49.7119 -711.9176 0.0000 37682.9351 0.0000 49938.0254 0.0000 49938.0254 49938.0254 0.0000 LINE MINIMIZER BRACKET: DX 0.000221268 3.41382e-05 DU -22.1146 0.456811 DUDX -196896 -1925.06 28708.9 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 2212.6371 5142.3983 4968.0628 690.2145 -49.7123 -709.0653 0.0000 37683.0322 0.0000 49937.5673 0.0000 49937.5673 49937.5673 0.0000 LINE MINIMIZER BRACKET: DX 3.41382e-06 3.07244e-05 DU -0.00131148 0.458122 DUDX -1925.06 1132.07 28708.9 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 2212.5936 5142.4494 4967.9881 690.1574 -49.7123 -708.9458 0.0000 37683.0362 0.0000 49937.5666 0.0000 49937.5666 49937.5666 0.0000 LINE MINIMIZER BRACKET: DX 2.13939e-06 1.27443e-06 DU -0.00203722 0.000725731 DUDX -1925.06 -9.36872 1132.07 LINE MINIMIZER REDUCING GRADIENT FROM 195989 TO 195.989 PRESSURE: 220 0 0 0 0 0 0 0 0 0 GPRESSURE: 220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220 2247.4955 5112.5484 5035.4764 738.7828 -49.7563 -725.3049 0.0000 37680.5365 0.0000 50039.7783 0.0000 50039.7783 50039.7783 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000676011 DU 0 102.212 DUDX -195989 -195989 469509 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 2215.0056 5129.7812 4957.0042 701.8042 -49.7248 -716.1106 0.0000 37682.3265 0.0000 49920.0863 0.0000 49920.0863 49920.0863 0.0000 LINE MINIMIZER BRACKET: DX 0.000190806 0.000485205 DU -17.4803 119.692 DUDX -195989 10083.6 469509 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 2214.4981 5130.9002 4956.9322 700.5626 -49.7235 -715.4836 0.0000 37682.3974 0.0000 49920.0833 0.0000 49920.0833 49920.0833 0.0000 LINE MINIMIZER BRACKET: DX 0.000171726 1.90806e-05 DU -17.4832 0.00293827 DUDX -195989 -9797.86 10083.6 LINE MINIMIZER REDUCING GRADIENT FROM 179979 TO 179.979 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 2206.8387 5101.1978 5013.3978 735.9916 -49.6805 -737.5236 0.0000 37679.9659 0.0000 49950.1878 0.0000 49950.1878 49950.1878 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000671432 DU 0 30.1045 DUDX -179979 -179979 268633 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 2205.6160 5115.9300 4956.3425 712.6868 -49.7065 -726.3419 0.0000 37681.4213 0.0000 49895.9482 0.0000 49895.9482 49895.9482 0.0000 LINE MINIMIZER BRACKET: DX 0.000268762 0.00040267 DU -24.1352 54.2396 DUDX -179979 317.078 268633 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 2206.1535 5117.2427 4955.0040 711.3519 -49.7082 -725.3811 0.0000 37681.5188 0.0000 49896.1816 0.0000 49896.1816 49896.1816 0.0000 LINE MINIMIZER BRACKET: DX 2.68762e-05 0.00040267 DU -0.233468 54.2396 DUDX -17688.5 317.078 268633 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 2205.6662 5116.0594 4956.1947 712.5521 -49.7067 -726.2471 0.0000 37681.4311 0.0000 49895.9498 0.0000 49895.9498 49895.9498 0.0000 LINE MINIMIZER BRACKET: DX 2.68762e-06 0.00040267 DU -0.001608 54.2396 DUDX -1483.07 317.078 268633 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 2205.6246 5115.9524 4956.3167 712.6635 -49.7065 -726.3255 0.0000 37681.4230 0.0000 49895.9481 0.0000 49895.9481 49895.9481 0.0000 LINE MINIMIZER BRACKET: DX 2.22214e-06 4.65483e-07 DU -0.00166176 5.37609e-05 DUDX -1483.07 5.30811 317.078 LINE MINIMIZER REDUCING GRADIENT FROM 249911 TO 249.911 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 2207.1439 5087.6689 5000.3408 737.1497 -49.6246 -749.2819 0.0000 37678.8722 0.0000 49912.2690 0.0000 49912.2690 49912.2690 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000436039 DU 0 16.3209 DUDX -249911 -249911 334634 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 2200.2433 5100.9677 4956.0252 721.8119 -49.6711 -738.0276 0.0000 37680.3111 0.0000 49871.6605 0.0000 49871.6605 49871.6605 0.0000 LINE MINIMIZER BRACKET: DX 0.000189619 0.000246419 DU -24.2876 40.6086 DUDX -249911 -3541.51 334634 PRESSURE: 230 0 0 0 0 0 0 0 0 0 GPRESSURE: 230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230 2200.2286 5099.3233 4958.1131 723.1680 -49.6665 -739.3521 0.0000 37680.1669 0.0000 49871.9813 0.0000 49871.9813 49871.9813 0.0000 LINE MINIMIZER BRACKET: DX 0.000189619 2.46419e-05 DU -24.2876 0.320836 DUDX -249911 -3541.51 29614.4 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 2200.2343 5100.7886 4956.2243 721.9550 -49.6706 -738.1713 0.0000 37680.2956 0.0000 49871.6558 0.0000 49871.6558 49871.6558 0.0000 LINE MINIMIZER BRACKET: DX 2.63472e-06 2.20072e-05 DU -0.00465751 0.325494 DUDX -3541.51 -7.75853 29614.4 LINE MINIMIZER REDUCING GRADIENT FROM 229655 TO 229.655 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 2235.8850 5059.1014 4980.2545 752.5869 -49.6579 -759.0875 0.0000 37677.4489 0.0000 49896.5313 0.0000 49896.5313 49896.5313 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00046365 DU 0 24.8755 DUDX -229655 -229655 349956 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 2208.7181 5081.6281 4945.2578 732.7266 -49.6657 -748.2814 0.0000 37679.1393 0.0000 49849.5229 0.0000 49849.5229 49849.5229 0.0000 LINE MINIMIZER BRACKET: DX 0.000187923 0.000275727 DU -22.1329 47.0085 DUDX -229655 -4011.68 349956 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 2210.6519 5079.0769 4945.9362 734.4898 -49.6649 -749.5782 0.0000 37678.9699 0.0000 49849.8817 0.0000 49849.8817 49849.8817 0.0000 LINE MINIMIZER BRACKET: DX 0.000187923 2.75727e-05 DU -22.1329 0.358812 DUDX -229655 -4011.68 30086 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 2208.9368 5081.3240 4945.3064 732.9319 -49.6656 -748.4366 0.0000 37679.1194 0.0000 49849.5163 0.0000 49849.5163 49849.5163 0.0000 LINE MINIMIZER BRACKET: DX 3.24855e-06 2.43242e-05 DU -0.00651708 0.365329 DUDX -4011.68 -8.30544 30086 LINE MINIMIZER REDUCING GRADIENT FROM 250849 TO 250.849 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 2241.6806 5049.8375 5038.4801 750.5809 -49.5660 -787.8335 0.0000 37675.8399 0.0000 49919.0194 0.0000 49919.0194 49919.0194 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000445794 DU 0 69.5031 DUDX -250849 -250849 599738 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 2214.1959 5069.4445 4943.9441 736.8135 -49.6352 -761.8952 0.0000 37678.1048 0.0000 49830.9725 0.0000 49830.9725 49830.9725 0.0000 LINE MINIMIZER BRACKET: DX 0.000137461 0.000308332 DU -18.5438 88.0469 DUDX -250849 -13972.9 599738 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 2215.9692 5067.0505 4947.0313 737.8669 -49.6284 -764.7502 0.0000 37677.8777 0.0000 49831.4171 0.0000 49831.4171 49831.4171 0.0000 LINE MINIMIZER BRACKET: DX 0.000137461 3.08332e-05 DU -18.5438 0.444575 DUDX -250849 -13972.9 43012.9 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 2214.6122 5068.8463 4944.5823 737.0664 -49.6335 -762.6032 0.0000 37678.0490 0.0000 49830.9193 0.0000 49830.9193 49830.9193 0.0000 LINE MINIMIZER BRACKET: DX 7.58728e-06 2.32459e-05 DU -0.0532421 0.497817 DUDX -13972.9 -64.1918 43012.9 LINE MINIMIZER REDUCING GRADIENT FROM 257074 TO 257.074 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240 2227.4784 5028.9350 5024.4450 751.9837 -49.5382 -774.7096 0.0000 37674.2151 0.0000 49882.8094 0.0000 49882.8094 49882.8094 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000455781 DU 0 51.8901 DUDX -257074 -257074 487626 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 2216.0002 5053.4083 4942.0714 740.4516 -49.6010 -768.7684 0.0000 37676.7173 0.0000 49810.2793 0.0000 49810.2793 49810.2793 0.0000 LINE MINIMIZER BRACKET: DX 0.000157943 0.000297838 DU -20.6399 72.53 DUDX -257074 -2422.67 487626 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 2216.6384 5050.6881 4945.1392 741.2990 -49.5948 -769.6995 0.0000 37676.4666 0.0000 49810.9369 0.0000 49810.9369 49810.9369 0.0000 LINE MINIMIZER BRACKET: DX 0.000157943 2.97838e-05 DU -20.6399 0.657577 DUDX -257074 -2422.67 46613.7 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 2216.0588 5053.1335 4942.3269 740.5333 -49.6004 -768.8648 0.0000 37676.6922 0.0000 49810.2794 0.0000 49810.2794 49810.2794 0.0000 LINE MINIMIZER BRACKET: DX 0.000157943 2.97838e-06 DU -20.6399 7.81298e-05 DUDX -257074 -2422.67 2470.23 LINE MINIMIZER REDUCING GRADIENT FROM 384512 TO 384.512 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 2196.9377 5003.9113 4947.8424 749.6165 -49.4933 -767.3885 0.0000 37672.2882 0.0000 49753.7144 0.0000 49753.7144 49753.7144 0.0000 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 2196.4879 4967.3068 5031.6599 765.1482 -49.3808 -752.7490 0.0000 37667.9154 0.0000 49826.3883 0.0000 49826.3883 49826.3883 0.0000 LINE MINIMIZER BRACKET: DX 0.000326422 0.000326422 DU -56.565 72.6739 DUDX -384512 30946.5 408772 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 2197.9833 5008.2719 4943.5928 748.4070 -49.5042 -768.1274 0.0000 37672.7271 0.0000 49753.3505 0.0000 49753.3505 49753.3505 0.0000 LINE MINIMIZER BRACKET: DX 0.00029378 3.26422e-05 DU -56.9289 0.363892 DUDX -384512 -8726.68 30946.5 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 2197.7377 5007.3037 4944.4584 748.6670 -49.5018 -767.9764 0.0000 37672.6308 0.0000 49753.3194 0.0000 49753.3194 49753.3194 0.0000 LINE MINIMIZER BRACKET: DX 7.16641e-06 2.54758e-05 DU -0.0311321 0.395024 DUDX -8726.68 18.4268 30946.5 LINE MINIMIZER REDUCING GRADIENT FROM 884172 TO 884.172 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 2170.9325 4957.7146 4949.7143 760.0047 -49.4326 -760.5672 0.0000 37667.8991 0.0000 49696.2654 0.0000 49696.2654 49696.2654 0.0000 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 2170.0917 4921.7428 5157.7431 785.0957 -49.3565 -737.0371 0.0000 37663.1982 0.0000 49911.4779 0.0000 49911.4779 49911.4779 0.0000 LINE MINIMIZER BRACKET: DX 0.000229234 0.000229234 DU -57.054 215.213 DUDX -884172 365700 1.48748e+06 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250 2176.2547 4971.0834 4925.5601 755.1654 -49.4539 -764.4096 0.0000 37669.3035 0.0000 49683.5036 0.0000 49683.5036 49683.5036 0.0000 LINE MINIMIZER BRACKET: DX 0.000161033 6.82006e-05 DU -69.8157 12.7617 DUDX -884172 7018.13 365700 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 2177.8410 4974.4134 4922.5620 754.2028 -49.4589 -765.1120 0.0000 37669.6356 0.0000 49684.0838 0.0000 49684.0838 49684.0838 0.0000 LINE MINIMIZER BRACKET: DX 1.61033e-05 6.82006e-05 DU -0.580142 12.7617 DUDX -79178.6 7018.13 365700 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 2176.4077 4971.4135 4925.2131 755.0661 -49.4544 -764.4833 0.0000 37669.3367 0.0000 49683.4993 0.0000 49683.4993 49683.4993 0.0000 LINE MINIMIZER BRACKET: DX 1.4493e-05 1.61033e-06 DU -0.584496 0.0043542 DUDX -79178.6 -1569.76 7018.13 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 2176.3795 4971.3528 4925.2761 755.0843 -49.4543 -764.4698 0.0000 37669.3305 0.0000 49683.4990 0.0000 49683.4990 49683.4990 0.0000 LINE MINIMIZER BRACKET: DX 2.95744e-07 1.31459e-06 DU -0.000293403 0.0046476 DUDX -1569.76 7.97495 7018.13 LINE MINIMIZER REDUCING GRADIENT FROM 452123 TO 452.123 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 2137.1925 4940.2679 5113.9128 759.5421 -49.2518 -772.9498 0.0000 37664.3503 0.0000 49793.0642 0.0000 49793.0642 49793.0642 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000456766 DU 0 109.565 DUDX -452123 -452123 870637 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 2158.2595 4959.5102 4930.8116 753.5559 -49.3891 -769.7317 0.0000 37667.6990 0.0000 49650.7154 0.0000 49650.7154 49650.7154 0.0000 LINE MINIMIZER BRACKET: DX 0.000149217 0.000307549 DU -32.7836 142.349 DUDX -452123 15493.1 870637 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 2159.8428 4960.6211 4927.6406 753.5784 -49.3957 -769.3160 0.0000 37667.8620 0.0000 49650.8333 0.0000 49650.8333 49650.8333 0.0000 LINE MINIMIZER BRACKET: DX 1.49217e-05 0.000307549 DU -0.117937 142.349 DUDX -31344.9 15493.1 870637 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 2158.7781 4959.8762 4929.6978 753.5601 -49.3913 -769.5968 0.0000 37667.7530 0.0000 49650.6771 0.0000 49650.6771 49650.6771 0.0000 LINE MINIMIZER BRACKET: DX 9.98119e-06 4.94047e-06 DU -0.156252 0.0383149 DUDX -31344.9 14.5919 15493.1 LINE MINIMIZER REDUCING GRADIENT FROM 664855 TO 664.855 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 2142.3737 4925.3461 5027.3641 775.7512 -49.2787 -750.6476 0.0000 37662.9604 0.0000 49733.8693 0.0000 49733.8693 49733.8693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00029067 DU 0 83.1923 DUDX -664855 -664855 1.1344e+06 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 2146.8528 4945.4516 4917.4655 758.4773 -49.3527 -765.6632 0.0000 37666.0740 0.0000 49619.3053 0.0000 49619.3053 49619.3053 0.0000 LINE MINIMIZER BRACKET: DX 0.000101598 0.000189071 DU -31.3718 114.564 DUDX -664855 35502.9 1.1344e+06 PRESSURE: 260 0 0 0 0 0 0 0 0 0 GPRESSURE: 260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260 2147.7539 4946.7830 4916.2049 757.8384 -49.3566 -766.1838 0.0000 37666.2416 0.0000 49619.2813 0.0000 49619.2813 49619.2813 0.0000 LINE MINIMIZER BRACKET: DX 9.14386e-05 1.01598e-05 DU -31.3958 0.0239559 DUDX -664855 -30936 35502.9 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 2147.3271 4946.1613 4916.7254 758.1313 -49.3548 -765.9455 0.0000 37666.1637 0.0000 49619.2084 0.0000 49619.2084 49619.2084 0.0000 LINE MINIMIZER BRACKET: DX 4.72016e-06 5.43969e-06 DU -0.0728778 0.0968337 DUDX -30936 38.4692 35502.9 LINE MINIMIZER REDUCING GRADIENT FROM 403548 TO 403.548 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 2139.2829 4911.2406 4964.6262 767.0936 -49.2877 -771.7082 0.0000 37661.8707 0.0000 49623.1182 0.0000 49623.1182 49623.1182 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000425349 DU 0 3.90973 DUDX -403548 -403548 400065 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 2136.2463 4926.8498 4911.1505 760.6798 -49.3229 -771.2871 0.0000 37664.0626 0.0000 49578.3789 0.0000 49578.3789 49578.3789 0.0000 LINE MINIMIZER BRACKET: DX 0.000207938 0.000217411 DU -40.8296 44.7393 DUDX -403548 5984.25 400065 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 2136.7411 4928.5898 4909.0912 760.2649 -49.3262 -770.9686 0.0000 37664.2725 0.0000 49578.6646 0.0000 49578.6646 49578.6646 0.0000 LINE MINIMIZER BRACKET: DX 2.07938e-05 0.000217411 DU -0.285729 44.7393 DUDX -33530.4 5984.25 400065 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 2136.3126 4927.1109 4910.8022 760.6146 -49.3234 -771.2419 0.0000 37664.0943 0.0000 49578.3693 0.0000 49578.3693 49578.3693 0.0000 LINE MINIMIZER BRACKET: DX 1.76396e-05 3.15421e-06 DU -0.295308 0.00957886 DUDX -33530.4 14.3564 5984.25 LINE MINIMIZER REDUCING GRADIENT FROM 333893 TO 333.893 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 2130.4874 4900.3160 5017.4820 752.7839 -49.2017 -793.6595 0.0000 37660.1599 0.0000 49618.3680 0.0000 49618.3680 49618.3680 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000477597 DU 0 39.9987 DUDX -333893 -333893 494342 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 2128.3236 4914.2291 4917.7681 755.3110 -49.2755 -782.3350 0.0000 37662.5190 0.0000 49546.5403 0.0000 49546.5403 49546.5403 0.0000 LINE MINIMIZER BRACKET: DX 0.000190912 0.000286685 DU -31.829 71.8277 DUDX -333893 1339.21 494342 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 2128.7831 4915.3876 4914.9157 755.7101 -49.2803 -781.3565 0.0000 37662.6764 0.0000 49546.8360 0.0000 49546.8360 49546.8360 0.0000 LINE MINIMIZER BRACKET: DX 1.90912e-05 0.000286685 DU -0.29572 71.8277 DUDX -32322.1 1339.21 494342 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 2128.3662 4914.3437 4917.4612 755.3496 -49.2760 -782.2384 0.0000 37662.5347 0.0000 49546.5409 0.0000 49546.5409 49546.5409 0.0000 LINE MINIMIZER BRACKET: DX 1.90912e-06 0.000286685 DU -0.000585442 71.8277 DUDX -2025.96 1339.21 494342 LINE MINIMIZER REDUCING GRADIENT FROM 401889 TO 401.889 PRESSURE: 270 0 0 0 0 0 0 0 0 0 GPRESSURE: 270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270 2138.6253 4874.2997 4978.2882 768.6891 -49.2574 -769.7815 0.0000 37659.0361 0.0000 49599.8996 0.0000 49599.8996 49599.8996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000348622 DU 0 53.3587 DUDX -401889 -401889 590408 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 2128.3944 4897.6600 4907.5599 758.7026 -49.2696 -779.2121 0.0000 37661.2647 0.0000 49525.1000 0.0000 49525.1000 49525.1000 0.0000 LINE MINIMIZER BRACKET: DX 0.000126235 0.000222387 DU -21.4409 74.7997 DUDX -401889 42575.3 590408 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 2128.2057 4899.2255 4906.5695 758.2768 -49.2703 -779.5902 0.0000 37661.3919 0.0000 49524.8088 0.0000 49524.8088 49524.8088 0.0000 LINE MINIMIZER BRACKET: DX 0.000113585 1.26504e-05 DU -21.7321 0.29116 DUDX -401889 3283.88 42575.3 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 2128.0717 4900.6517 4906.0231 757.9102 -49.2708 -779.9154 0.0000 37661.5060 0.0000 49524.9764 0.0000 49524.9764 49524.9764 0.0000 LINE MINIMIZER BRACKET: DX 1.13585e-05 1.26504e-05 DU -0.167557 0.29116 DUDX -32935.5 3283.88 42575.3 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 2128.1907 4899.3672 4906.5001 758.2394 -49.2703 -779.6233 0.0000 37661.4033 0.0000 49524.8071 0.0000 49524.8071 49524.8071 0.0000 LINE MINIMIZER BRACKET: DX 1.02226e-05 1.13585e-06 DU -0.169263 0.00170631 DUDX -32935.5 -297.546 3283.88 LINE MINIMIZER REDUCING GRADIENT FROM 362724 TO 362.724 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 2141.7214 4845.7569 4982.4003 764.3793 -49.2212 -767.9094 0.0000 37657.0581 0.0000 49574.1854 0.0000 49574.1854 49574.1854 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000476991 DU 0 49.3783 DUDX -362724 -362724 529458 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 2126.4581 4874.5015 4901.8901 758.4971 -49.2519 -778.7369 0.0000 37659.7096 0.0000 49493.0676 0.0000 49493.0676 49493.0676 0.0000 LINE MINIMIZER BRACKET: DX 0.000185542 0.000291449 DU -31.7395 81.1178 DUDX -362724 13806.4 529458 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 2126.2310 4876.7613 4900.2206 758.3432 -49.2538 -779.0381 0.0000 37659.8789 0.0000 49493.1432 0.0000 49493.1432 49493.1432 0.0000 LINE MINIMIZER BRACKET: DX 1.85542e-05 0.000291449 DU -0.0756281 81.1178 DUDX -22015.2 13806.4 529458 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 2126.3599 4875.3678 4901.1923 758.4344 -49.2527 -778.8587 0.0000 37659.7750 0.0000 49493.0181 0.0000 49493.0181 49493.0181 0.0000 LINE MINIMIZER BRACKET: DX 1.13917e-05 7.16252e-06 DU -0.125107 0.0494792 DUDX -22015.2 26.1221 13806.4 LINE MINIMIZER REDUCING GRADIENT FROM 303882 TO 303.882 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 2118.9542 4845.5387 5035.8210 748.4951 -49.1663 -791.7794 0.0000 37655.8541 0.0000 49563.7175 0.0000 49563.7175 49563.7175 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000513943 DU 0 70.6994 DUDX -303882 -303882 554707 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280 2117.7093 4861.9116 4911.8499 752.8079 -49.2235 -786.5705 0.0000 37658.4225 0.0000 49466.9073 0.0000 49466.9073 49466.9073 0.0000 LINE MINIMIZER BRACKET: DX 0.000176894 0.000337049 DU -26.1108 96.8102 DUDX -303882 6891.51 554707 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 2118.2869 4863.1087 4909.0245 753.2634 -49.2264 -785.9591 0.0000 37658.5577 0.0000 49467.0558 0.0000 49467.0558 49467.0558 0.0000 LINE MINIMIZER BRACKET: DX 1.76894e-05 0.000337049 DU -0.148501 96.8102 DUDX -23694.6 6891.51 554707 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 2117.8339 4862.1786 4911.1794 752.9085 -49.2241 -786.4357 0.0000 37658.4530 0.0000 49466.8935 0.0000 49466.8935 49466.8935 0.0000 LINE MINIMIZER BRACKET: DX 1.3702e-05 3.98743e-06 DU -0.162241 0.0137403 DUDX -23694.6 7.34077 6891.51 LINE MINIMIZER REDUCING GRADIENT FROM 254524 TO 254.524 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 2122.0622 4838.1571 4972.0538 766.7606 -49.2481 -775.7587 0.0000 37655.2467 0.0000 49529.2737 0.0000 49529.2737 49529.2737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000468947 DU 0 62.3801 DUDX -254524 -254524 491334 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 2115.4032 4852.3712 4901.2874 755.6959 -49.2321 -784.5431 0.0000 37657.3975 0.0000 49448.3801 0.0000 49448.3801 49448.3801 0.0000 LINE MINIMIZER BRACKET: DX 0.000153992 0.000314955 DU -18.5135 80.8936 DUDX -254524 10349.8 491334 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 2115.4796 4853.2691 4900.8624 755.3355 -49.2313 -784.8014 0.0000 37657.5028 0.0000 49448.4166 0.0000 49448.4166 49448.4166 0.0000 LINE MINIMIZER BRACKET: DX 1.53992e-05 0.000314955 DU -0.0365535 80.8936 DUDX -15145.1 10349.8 491334 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 2115.4298 4852.7341 4901.0779 755.5472 -49.2318 -784.6500 0.0000 37657.4403 0.0000 49448.3476 0.0000 49448.3476 49448.3476 0.0000 LINE MINIMIZER BRACKET: DX 9.13607e-06 6.26317e-06 DU -0.0690053 0.0324518 DUDX -15145.1 5.95277 10349.8 LINE MINIMIZER REDUCING GRADIENT FROM 198046 TO 198.046 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 2122.7434 4835.5634 5012.2854 764.7849 -49.2449 -792.5266 0.0000 37653.7555 0.0000 49547.3612 0.0000 49547.3612 49547.3612 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000656068 DU 0 99.0135 DUDX -198046 -198046 488969 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 2111.9188 4845.8591 4898.1662 756.3609 -49.2361 -789.3370 0.0000 37656.3926 0.0000 49430.1245 0.0000 49430.1245 49430.1245 0.0000 LINE MINIMIZER BRACKET: DX 0.000186167 0.000469901 DU -18.2231 117.237 DUDX -198046 2350.07 488969 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 2112.0704 4846.4754 4897.2007 756.2148 -49.2357 -788.9556 0.0000 37656.4973 0.0000 49430.2672 0.0000 49430.2672 49430.2672 0.0000 LINE MINIMIZER BRACKET: DX 1.86167e-05 0.000469901 DU -0.142712 117.237 DUDX -17687.4 2350.07 488969 PRESSURE: 290 0 0 0 0 0 0 0 0 0 GPRESSURE: 290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290 2111.9343 4845.9306 4898.0385 756.3430 -49.2360 -789.2933 0.0000 37656.4050 0.0000 49430.1221 0.0000 49430.1221 49430.1221 0.0000 LINE MINIMIZER BRACKET: DX 1.64326e-05 2.18407e-06 DU -0.145164 0.00245231 DUDX -17687.4 0.0581519 2350.07 LINE MINIMIZER REDUCING GRADIENT FROM 212073 TO 212.073 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 2113.5647 4857.7845 5064.9772 754.5609 -49.2163 -817.2004 0.0000 37652.0056 0.0000 49576.4762 0.0000 49576.4762 49576.4762 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000714035 DU 0 146.354 DUDX -212073 -212073 619797 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 2103.6404 4845.4774 4901.2785 753.8847 -49.2316 -799.8139 0.0000 37655.2831 0.0000 49410.5186 0.0000 49410.5186 49410.5186 0.0000 LINE MINIMIZER BRACKET: DX 0.00018155 0.000532485 DU -19.6035 165.958 DUDX -212073 -2507.08 619797 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 2102.3321 4845.7953 4907.2350 753.4183 -49.2302 -802.4471 0.0000 37654.9544 0.0000 49412.0578 0.0000 49412.0578 49412.0578 0.0000 LINE MINIMIZER BRACKET: DX 0.00018155 5.32485e-05 DU -19.6035 1.53918 DUDX -212073 -2507.08 60418.3 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 2103.4866 4845.5000 4901.7701 753.8328 -49.2314 -800.0864 0.0000 37655.2502 0.0000 49410.5219 0.0000 49410.5219 49410.5219 0.0000 LINE MINIMIZER BRACKET: DX 0.00018155 5.32485e-06 DU -19.6035 0.00329437 DUDX -212073 -2507.08 3758.56 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 2103.5781 4845.4863 4901.4729 753.8638 -49.2315 -799.9234 0.0000 37655.2699 0.0000 49410.5159 0.0000 49410.5159 49410.5159 0.0000 LINE MINIMIZER BRACKET: DX 2.13545e-06 3.1894e-06 DU -0.00268137 0.00597574 DUDX -2507.08 4.92209 3758.56 LINE MINIMIZER REDUCING GRADIENT FROM 188423 TO 188.423 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 2102.5685 4858.8188 5069.2623 774.6115 -49.2720 -773.1517 0.0000 37650.7481 0.0000 49633.5857 0.0000 49633.5857 49633.5857 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000768836 DU 0 223.07 DUDX -188423 -188423 735167 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 2097.6153 4845.3193 4890.1489 755.6917 -49.2398 -797.1917 0.0000 37654.3766 0.0000 49396.7203 0.0000 49396.7203 49396.7203 0.0000 LINE MINIMIZER BRACKET: DX 0.000151356 0.00061748 DU -13.7957 236.865 DUDX -188423 6042.36 735167 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 2098.0828 4845.2760 4890.2521 755.4561 -49.2389 -797.5185 0.0000 37654.4658 0.0000 49396.7755 0.0000 49396.7755 49396.7755 0.0000 LINE MINIMIZER BRACKET: DX 1.51356e-05 0.00061748 DU -0.0551847 236.865 DUDX -13344.6 6042.36 735167 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 2097.7580 4845.3044 4890.1566 755.6170 -49.2395 -797.2949 0.0000 37654.4044 0.0000 49396.7060 0.0000 49396.7060 49396.7060 0.0000 LDB: ============= START OF LOAD BALANCING ============== 10.3057 LDB: ============== END OF LOAD BALANCING =============== 10.3057 LDB: =============== DONE WITH MIGRATION ================ 10.3059 LINE MINIMIZER BRACKET: DX 1.04158e-05 4.71981e-06 DU -0.069445 0.0142603 DUDX -13344.6 -0.195314 6042.36 LINE MINIMIZER REDUCING GRADIENT FROM 145280 TO 145.28 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0337203 s/step 0.390282 days/ns 90.4219 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 2075.7807 4848.0541 5099.9406 761.1278 -49.2118 -774.5248 0.0000 37649.7536 0.0000 49610.9202 0.0000 49610.9202 49610.9202 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000965615 DU 0 214.214 DUDX -145280 -145280 580433 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 2088.1280 4842.8072 4888.3312 754.5512 -49.2345 -795.2249 0.0000 37653.4811 0.0000 49382.8394 0.0000 49382.8394 49382.8394 0.0000 LINE MINIMIZER BRACKET: DX 0.00019106 0.000774555 DU -13.8667 228.081 DUDX -145280 561.216 580433 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 2088.9724 4842.9897 4887.5428 754.6106 -49.2350 -795.4848 0.0000 37653.5733 0.0000 49382.9690 0.0000 49382.9690 49382.9690 0.0000 LINE MINIMIZER BRACKET: DX 1.9106e-05 0.000774555 DU -0.129631 228.081 DUDX -14129.3 561.216 580433 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 2088.2113 4842.8248 4888.2425 754.5567 -49.2345 -795.2514 0.0000 37653.4903 0.0000 49382.8397 0.0000 49382.8397 49382.8397 0.0000 LINE MINIMIZER BRACKET: DX 1.9106e-06 0.000774555 DU -0.000302875 228.081 DUDX -908.156 561.216 580433 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 2088.1604 4842.8140 4888.2964 754.5534 -49.2345 -795.2352 0.0000 37653.4847 0.0000 49382.8392 0.0000 49382.8392 49382.8392 0.0000 LINE MINIMIZER BRACKET: DX 1.1657e-06 7.44893e-07 DU -0.000467097 0.000164223 DUDX -908.156 -11.6622 561.216 LINE MINIMIZER REDUCING GRADIENT FROM 178651 TO 178.651 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 2068.7791 4846.2551 5039.4263 752.7313 -49.1746 -795.6657 0.0000 37648.8590 0.0000 49511.2105 0.0000 49511.2105 49511.2105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000762011 DU 0 128.371 DUDX -178651 -178651 505490 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 2076.3456 4839.6989 4892.3579 752.1790 -49.2195 -798.3267 0.0000 37652.2912 0.0000 49365.3264 0.0000 49365.3264 49365.3264 0.0000 LINE MINIMIZER BRACKET: DX 0.000196094 0.000565918 DU -17.5128 145.884 DUDX -178651 615.713 505490 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 2077.3137 4839.8861 4890.8572 752.3576 -49.2210 -798.1125 0.0000 37652.4104 0.0000 49365.4915 0.0000 49365.4915 49365.4915 0.0000 LINE MINIMIZER BRACKET: DX 1.96094e-05 0.000565918 DU -0.165117 145.884 DUDX -17453.1 615.713 505490 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 2076.4403 4839.7164 4892.1968 752.1962 -49.2196 -798.3062 0.0000 37652.3031 0.0000 49365.3270 0.0000 49365.3270 49365.3270 0.0000 LINE MINIMIZER BRACKET: DX 1.96094e-06 0.000565918 DU -0.000578326 145.884 DUDX -1192.19 615.713 505490 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 2076.3776 4839.7048 4892.3032 752.1848 -49.2195 -798.3198 0.0000 37652.2952 0.0000 49365.3262 0.0000 49365.3262 49365.3262 0.0000 LINE MINIMIZER BRACKET: DX 1.29801e-06 6.62928e-07 DU -0.000811579 0.000233253 DUDX -1192.19 4.49712 615.713 LINE MINIMIZER REDUCING GRADIENT FROM 176545 TO 176.545 PRESSURE: 310 0 0 0 0 0 0 0 0 0 GPRESSURE: 310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310 2096.2005 4840.6936 5008.6070 767.8358 -49.1870 -791.8959 0.0000 37647.8957 0.0000 49520.1498 0.0000 49520.1498 49520.1498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000700164 DU 0 154.824 DUDX -176545 -176545 605203 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 2075.3054 4837.1404 4882.2674 753.7352 -49.2128 -798.8670 0.0000 37651.3156 0.0000 49351.6844 0.0000 49351.6844 49351.6844 0.0000 LINE MINIMIZER BRACKET: DX 0.000155419 0.000544746 DU -13.6418 168.465 DUDX -176545 1261.48 605203 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 2075.2717 4837.3252 4882.3376 753.5301 -49.2134 -798.8614 0.0000 37651.4135 0.0000 49351.8034 0.0000 49351.8034 49351.8034 0.0000 LINE MINIMIZER BRACKET: DX 1.55419e-05 0.000544746 DU -0.119005 168.465 DUDX -16573 1261.48 605203 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 2075.3007 4837.1582 4882.2651 753.7142 -49.2128 -798.8669 0.0000 37651.3254 0.0000 49351.6838 0.0000 49351.6838 49351.6838 0.0000 LINE MINIMIZER BRACKET: DX 1.39877e-05 1.55419e-06 DU -0.119566 0.000561616 DUDX -16573 -522.196 1261.48 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 2075.3020 4837.1529 4882.2656 753.7204 -49.2128 -798.8669 0.0000 37651.3226 0.0000 49351.6837 0.0000 49351.6837 49351.6837 0.0000 LINE MINIMIZER BRACKET: DX 4.59276e-07 1.09491e-06 DU -0.000111482 0.000673098 DUDX -522.196 4.89149 1261.48 LINE MINIMIZER REDUCING GRADIENT FROM 160132 TO 160.132 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 2099.7385 4837.2472 5075.0873 754.3801 -49.1287 -824.1310 0.0000 37647.1626 0.0000 49540.3560 0.0000 49540.3560 49540.3560 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000716574 DU 0 188.672 DUDX -160132 -160132 688815 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 2075.8897 4835.0292 4881.6586 752.1726 -49.1971 -805.6215 0.0000 37650.5331 0.0000 49340.4646 0.0000 49340.4646 49340.4646 0.0000 LINE MINIMIZER BRACKET: DX 0.000135496 0.000581078 DU -11.2192 199.891 DUDX -160132 -4262.14 688815 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 2076.7181 4834.4291 4886.5615 751.7352 -49.1904 -808.2341 0.0000 37650.1951 0.0000 49342.2145 0.0000 49342.2145 49342.2145 0.0000 LINE MINIMIZER BRACKET: DX 0.000135496 5.81078e-05 DU -11.2192 1.74995 DUDX -160132 -4262.14 64637.3 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 2075.9570 4834.9609 4882.0068 752.1226 -49.1964 -805.8904 0.0000 37650.4993 0.0000 49340.4597 0.0000 49340.4597 49340.4597 0.0000 LINE MINIMIZER BRACKET: DX 5.81078e-06 5.2297e-05 DU -0.00485706 1.75481 DUDX -4262.14 2583.8 64637.3 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 2075.9312 4834.9865 4881.8716 752.1413 -49.1967 -805.7890 0.0000 37650.5121 0.0000 49340.4569 0.0000 49340.4569 49340.4569 0.0000 LINE MINIMIZER BRACKET: DX 3.61555e-06 2.19523e-06 DU -0.00762385 0.00276679 DUDX -4262.14 -4.04343 2583.8 LINE MINIMIZER REDUCING GRADIENT FROM 121486 TO 121.486 PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320 2103.2045 4827.9462 5088.1578 762.5163 -49.1656 -835.4099 0.0000 37646.1097 0.0000 49543.3591 0.0000 49543.3591 49543.3591 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000990101 DU 0 202.902 DUDX -121486 -121486 519700 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 2074.8378 4830.7229 4885.4853 751.8936 -49.1912 -813.9942 0.0000 37649.6907 0.0000 49329.4450 0.0000 49329.4450 49329.4450 0.0000 LINE MINIMIZER BRACKET: DX 0.000184248 0.000805853 DU -11.0119 213.914 DUDX -121486 1891.75 519700 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 2074.8206 4831.0884 4884.3904 751.8741 -49.1917 -813.2309 0.0000 37649.7728 0.0000 49329.5236 0.0000 49329.5236 49329.5236 0.0000 LINE MINIMIZER BRACKET: DX 1.84248e-05 0.000805853 DU -0.0785911 213.914 DUDX -10424.7 1891.75 519700 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 2074.8333 4830.7781 4885.3066 751.8900 -49.1913 -813.8778 0.0000 37649.7033 0.0000 49329.4423 0.0000 49329.4423 49329.4423 0.0000 LINE MINIMIZER BRACKET: DX 1.55944e-05 2.83041e-06 DU -0.0812801 0.00268901 DUDX -10424.7 0.196802 1891.75 LINE MINIMIZER REDUCING GRADIENT FROM 108209 TO 108.209 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 2080.9260 4817.2599 5011.4835 772.9973 -49.1848 -790.0460 0.0000 37646.2533 0.0000 49489.6891 0.0000 49489.6891 49489.6891 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849969 DU 0 160.247 DUDX -108209 -108209 489277 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 2072.4483 4826.8346 4879.0872 754.0932 -49.1903 -811.5434 0.0000 37649.0727 0.0000 49320.8024 0.0000 49320.8024 49320.8024 0.0000 LINE MINIMIZER BRACKET: DX 0.000154974 0.000694995 DU -8.6399 168.887 DUDX -108209 -2737.6 489277 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 2071.8857 4825.2838 4880.4243 755.3151 -49.1898 -810.2221 0.0000 37648.7902 0.0000 49322.2873 0.0000 49322.2873 49322.2873 0.0000 LINE MINIMIZER BRACKET: DX 0.000154974 6.94995e-05 DU -8.6399 1.48491 DUDX -108209 -2737.6 45562 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 2072.3779 4826.6735 4879.1046 754.2088 -49.1902 -811.4190 0.0000 37649.0444 0.0000 49320.8000 0.0000 49320.8000 49320.8000 0.0000 LINE MINIMIZER BRACKET: DX 6.94995e-06 6.25495e-05 DU -0.00239001 1.4873 DUDX -2737.6 2067.01 45562 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 2072.4077 4826.7424 4879.0940 754.1591 -49.1902 -811.4725 0.0000 37649.0565 0.0000 49320.7969 0.0000 49320.7969 49320.7969 0.0000 LINE MINIMIZER BRACKET: DX 3.97064e-06 2.97931e-06 DU -0.00548649 0.00309647 DUDX -2737.6 6.65002 2067.01 LINE MINIMIZER REDUCING GRADIENT FROM 119955 TO 119.955 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 2060.0641 4808.8785 5132.5909 762.7034 -49.1165 -783.9991 0.0000 37645.0645 0.0000 49576.1859 0.0000 49576.1859 49576.1859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000899615 DU 0 255.389 DUDX -119955 -119955 678315 PRESSURE: 330 0 0 0 0 0 0 0 0 0 GPRESSURE: 330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330 2066.9628 4822.4621 4879.6317 753.5160 -49.1796 -809.3758 0.0000 37648.4613 0.0000 49312.4786 0.0000 49312.4786 49312.4786 0.0000 LINE MINIMIZER BRACKET: DX 0.000133609 0.000766007 DU -8.31838 263.707 DUDX -119955 -3375.45 678315 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 2064.4054 4820.2720 4885.6969 753.4343 -49.1734 -807.8771 0.0000 37648.1204 0.0000 49314.8785 0.0000 49314.8785 49314.8785 0.0000 LINE MINIMIZER BRACKET: DX 0.000133609 7.66007e-05 DU -8.31838 2.39995 DUDX -119955 -3375.45 66252.8 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 2066.6885 4822.2345 4880.0453 753.4982 -49.1789 -809.2357 0.0000 37648.4272 0.0000 49312.4790 0.0000 49312.4790 49312.4790 0.0000 LINE MINIMIZER BRACKET: DX 0.000133609 7.66007e-06 DU -8.31838 0.000477503 DUDX -119955 -3375.45 3523.18 LINE MINIMIZER REDUCING GRADIENT FROM 132360 TO 132.36 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 2058.9936 4793.2533 4974.4224 764.9360 -49.1915 -789.8456 0.0000 37644.5887 0.0000 49397.1568 0.0000 49397.1568 49397.1568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000768424 DU 0 84.6777 DUDX -132360 -132360 350138 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 2059.8495 4811.6098 4880.0467 755.0275 -49.1828 -806.0614 0.0000 37647.3770 0.0000 49298.6662 0.0000 49298.6662 49298.6662 0.0000 LINE MINIMIZER BRACKET: DX 0.00020966 0.000558764 DU -13.8128 98.4905 DUDX -132360 515.15 350138 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 2060.3736 4812.5805 4879.1692 754.8206 -49.1825 -806.4488 0.0000 37647.4820 0.0000 49298.7945 0.0000 49298.7945 49298.7945 0.0000 LINE MINIMIZER BRACKET: DX 2.0966e-05 0.000558764 DU -0.128316 98.4905 DUDX -12750.3 515.15 350138 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 2059.9003 4811.7059 4879.9502 755.0063 -49.1828 -806.1008 0.0000 37647.3875 0.0000 49298.6665 0.0000 49298.6665 49298.6665 0.0000 LINE MINIMIZER BRACKET: DX 2.0966e-06 0.000558764 DU -0.000302142 98.4905 DUDX -811.175 515.15 350138 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 2059.8693 4811.6473 4880.0087 755.0192 -49.1828 -806.0768 0.0000 37647.3811 0.0000 49298.6660 0.0000 49298.6660 49298.6660 0.0000 LINE MINIMIZER BRACKET: DX 1.27745e-06 8.19147e-07 DU -0.000507488 0.000205346 DUDX -811.175 -3.04277 515.15 LINE MINIMIZER REDUCING GRADIENT FROM 147074 TO 147.074 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 2085.0872 4784.4760 4970.0793 773.8828 -49.1888 -804.3016 0.0000 37643.5753 0.0000 49403.6102 0.0000 49403.6102 49403.6102 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000690019 DU 0 104.944 DUDX -147074 -147074 438392 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 2062.4258 4803.1563 4872.7335 758.2950 -49.1848 -807.4437 0.0000 37646.4430 0.0000 49286.4250 0.0000 49286.4250 49286.4250 0.0000 LINE MINIMIZER BRACKET: DX 0.000169613 0.000520406 DU -12.241 117.185 DUDX -147074 2639.22 438392 PRESSURE: 340 0 0 0 0 0 0 0 0 0 GPRESSURE: 340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340 2062.0637 4803.9528 4872.5708 757.9263 -49.1846 -807.3588 0.0000 37646.5367 0.0000 49286.5068 0.0000 49286.5068 49286.5068 0.0000 LINE MINIMIZER BRACKET: DX 1.69613e-05 0.000520406 DU -0.0818209 117.185 DUDX -12292.7 2639.22 438392 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 2062.3600 4803.2963 4872.6904 758.2291 -49.1848 -807.4295 0.0000 37646.4595 0.0000 49286.4210 0.0000 49286.4210 49286.4210 0.0000 LINE MINIMIZER BRACKET: DX 1.39623e-05 2.99903e-06 DU -0.0857765 0.00395554 DUDX -12292.7 0.213388 2639.22 LINE MINIMIZER REDUCING GRADIENT FROM 198574 TO 198.574 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 2099.9598 4779.4589 4973.4684 762.2120 -49.1185 -839.5890 0.0000 37642.6951 0.0000 49369.0867 0.0000 49369.0867 49369.0867 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000500258 DU 0 82.6656 DUDX -198574 -198574 521075 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 2069.0089 4794.7398 4872.5357 757.8033 -49.1671 -817.7001 0.0000 37645.4294 0.0000 49272.6498 0.0000 49272.6498 49272.6498 0.0000 LINE MINIMIZER BRACKET: DX 0.000136521 0.000363737 DU -13.7712 96.4368 DUDX -198574 -1088.81 521075 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 2071.2357 4792.7210 4876.0107 757.8777 -49.1624 -820.2439 0.0000 37645.1553 0.0000 49273.5941 0.0000 49273.5941 49273.5941 0.0000 LINE MINIMIZER BRACKET: DX 0.000136521 3.63737e-05 DU -13.7712 0.944212 DUDX -198574 -1088.81 53029.7 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 2069.2229 4794.5330 4872.8154 757.8071 -49.1667 -817.9581 0.0000 37645.4020 0.0000 49272.6557 0.0000 49272.6557 49272.6557 0.0000 LINE MINIMIZER BRACKET: DX 0.000136521 3.63737e-06 DU -13.7712 0.00586337 DUDX -198574 -1088.81 4316.03 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 2069.0519 4794.6980 4872.5909 757.8040 -49.1670 -817.7522 0.0000 37645.4239 0.0000 49272.6494 0.0000 49272.6494 49272.6494 0.0000 LINE MINIMIZER BRACKET: DX 7.33193e-07 2.90418e-06 DU -0.000427833 0.0062912 DUDX -1088.81 0.48364 4316.03 LINE MINIMIZER REDUCING GRADIENT FROM 187680 TO 187.68 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 2106.4326 4760.9301 4957.0146 771.4458 -49.1608 -843.4632 0.0000 37641.6700 0.0000 49344.8692 0.0000 49344.8692 49344.8692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000520616 DU 0 72.2198 DUDX -187680 -187680 457102 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 2076.9669 4783.1683 4870.0528 760.2600 -49.1659 -826.9111 0.0000 37644.3420 0.0000 49258.7131 0.0000 49258.7131 49258.7131 0.0000 LINE MINIMIZER BRACKET: DX 0.000149677 0.000370939 DU -13.9363 86.1562 DUDX -187680 1406.65 457102 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 2076.0727 4784.2555 4869.3202 759.9607 -49.1660 -826.0599 0.0000 37644.4501 0.0000 49258.8334 0.0000 49258.8334 49258.8334 0.0000 LINE MINIMIZER BRACKET: DX 1.49677e-05 0.000370939 DU -0.12028 86.1562 DUDX -17476.9 1406.65 457102 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350 2076.8765 4783.2764 4869.9697 760.2295 -49.1659 -826.8266 0.0000 37644.3528 0.0000 49258.7123 0.0000 49258.7123 49258.7123 0.0000 LINE MINIMIZER BRACKET: DX 1.34709e-05 1.49677e-06 DU -0.121006 0.000726009 DUDX -17476.9 -481.217 1406.65 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 2076.8990 4783.2495 4869.9902 760.2371 -49.1659 -826.8476 0.0000 37644.3501 0.0000 49258.7123 0.0000 49258.7123 49258.7123 0.0000 LINE MINIMIZER BRACKET: DX 3.72709e-07 1.12406e-06 DU -3.79301e-05 0.000763939 DUDX -481.217 -11.1113 1406.65 LINE MINIMIZER REDUCING GRADIENT FROM 158766 TO 158.766 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 2086.2436 4756.7502 4917.7715 772.1044 -49.1457 -843.1859 0.0000 37640.6454 0.0000 49281.1836 0.0000 49281.1836 49281.1836 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000600787 DU 0 22.4713 DUDX -158766 -158766 231196 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 2077.4830 4770.5526 4868.8069 763.8415 -49.1584 -834.8940 0.0000 37642.8483 0.0000 49239.4798 0.0000 49239.4798 49239.4798 0.0000 LINE MINIMIZER BRACKET: DX 0.000243118 0.000357669 DU -19.2325 41.7038 DUDX -158766 523.467 231196 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 2077.2293 4771.7018 4867.6602 763.4076 -49.1592 -834.1775 0.0000 37642.9983 0.0000 49239.6604 0.0000 49239.6604 49239.6604 0.0000 LINE MINIMIZER BRACKET: DX 2.43118e-05 0.000357669 DU -0.180653 41.7038 DUDX -15386.9 523.467 231196 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 2077.4556 4770.6663 4868.6796 763.7974 -49.1585 -834.8232 0.0000 37642.8633 0.0000 49239.4804 0.0000 49239.4804 49239.4804 0.0000 LINE MINIMIZER BRACKET: DX 2.43118e-06 0.000357669 DU -0.000649404 41.7038 DUDX -1067.08 523.467 231196 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 2077.4739 4770.5902 4868.7645 763.8269 -49.1584 -834.8706 0.0000 37642.8532 0.0000 49239.4795 0.0000 49239.4795 49239.4795 0.0000 LINE MINIMIZER BRACKET: DX 1.6263e-06 8.04877e-07 DU -0.000899638 0.000250233 DUDX -1067.08 -3.09386 523.467 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 242533 TO 242.533 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 2050.9418 4776.0520 5108.2238 761.5102 -49.0814 -822.3180 0.0000 37642.8181 0.0000 49468.1465 0.0000 49468.1465 49468.1465 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00043039 DU 0 228.667 DUDX -242533 -242533 1.23488e+06 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 2071.8989 4771.5142 4866.7452 761.6685 -49.1464 -834.0332 0.0000 37642.8475 0.0000 49231.4947 0.0000 49231.4947 49231.4947 0.0000 LINE MINIMIZER BRACKET: DX 6.74456e-05 0.000362944 DU -7.98486 236.652 DUDX -242533 7009.86 1.23488e+06 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 2072.4328 4771.4231 4866.2586 761.8541 -49.1476 -834.1364 0.0000 37642.8480 0.0000 49231.5326 0.0000 49231.5326 49231.5326 0.0000 LINE MINIMIZER BRACKET: DX 6.74456e-06 0.000362944 DU -0.0379316 236.652 DUDX -18256.6 7009.86 1.23488e+06 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360 2072.0465 4771.4889 4866.5947 761.7193 -49.1467 -834.0623 0.0000 37642.8477 0.0000 49231.4881 0.0000 49231.4881 49231.4881 0.0000 LINE MINIMIZER BRACKET: DX 4.87346e-06 1.87109e-06 DU -0.0444832 0.00655161 DUDX -18256.6 -5.09951 7009.86 LINE MINIMIZER REDUCING GRADIENT FROM 54194.6 TO 54.1946 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 2030.1827 4790.1864 5141.5422 794.1312 -49.1599 -737.3292 0.0000 37642.5268 0.0000 49612.0801 0.0000 49612.0801 49612.0801 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00177226 DU 0 380.592 DUDX -54194.6 -54194.6 459266 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 2061.3181 4771.3264 4864.3089 763.2881 -49.1478 -826.9276 0.0000 37642.8146 0.0000 49226.9808 0.0000 49226.9808 49226.9808 0.0000 LINE MINIMIZER BRACKET: DX 0.000178563 0.0015937 DU -4.50731 385.099 DUDX -54194.6 3545.8 459266 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 2062.3252 4771.3226 4864.2017 763.1128 -49.1477 -827.6639 0.0000 37642.8180 0.0000 49226.9687 0.0000 49226.9687 49226.9687 0.0000 LINE MINIMIZER BRACKET: DX 0.000160707 1.78563e-05 DU -4.51942 0.0121102 DUDX -54194.6 -2182.93 3545.8 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 2061.9393 4771.3235 4864.2338 763.1792 -49.1477 -827.3836 0.0000 37642.8167 0.0000 49226.9612 0.0000 49226.9612 49226.9612 0.0000 LINE MINIMIZER BRACKET: DX 6.81182e-06 1.10445e-05 DU -0.0075019 0.0196121 DUDX -2182.93 3.69491 3545.8 LINE MINIMIZER REDUCING GRADIENT FROM 73418.9 TO 73.4189 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 2038.0820 4799.8113 5009.6522 777.9241 -49.1352 -764.7764 0.0000 37642.3184 0.0000 49453.8764 0.0000 49453.8764 49453.8764 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126308 DU 0 226.915 DUDX -73418.9 -73418.9 435223 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 2047.2765 4771.4792 4866.2415 763.8505 -49.1458 -822.2872 0.0000 37642.7438 0.0000 49220.1585 0.0000 49220.1585 49220.1585 0.0000 LINE MINIMIZER BRACKET: DX 0.000183217 0.00107986 DU -6.80265 233.718 DUDX -73418.9 -753.626 435223 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 2040.4085 4772.2061 4870.4716 764.4769 -49.1448 -818.7181 0.0000 37642.7009 0.0000 49222.4011 0.0000 49222.4011 49222.4011 0.0000 LINE MINIMIZER BRACKET: DX 0.000183217 0.000107986 DU -6.80265 2.24256 DUDX -73418.9 -753.626 42318.9 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 2046.5305 4771.5307 4866.5627 763.9054 -49.1457 -821.9495 0.0000 37642.7394 0.0000 49220.1735 0.0000 49220.1735 49220.1735 0.0000 LINE MINIMIZER BRACKET: DX 0.000183217 1.07986e-05 DU -6.80265 0.0149798 DUDX -73418.9 -753.626 3545.47 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 2047.1443 4771.4879 4866.2964 763.8600 -49.1458 -822.2281 0.0000 37642.7430 0.0000 49220.1578 0.0000 49220.1578 49220.1578 0.0000 LINE MINIMIZER BRACKET: DX 1.90069e-06 8.89792e-06 DU -0.000729577 0.0157094 DUDX -753.626 2.93823 3545.47 LINE MINIMIZER REDUCING GRADIENT FROM 47632.7 TO 47.6327 PRESSURE: 370 0 0 0 0 0 0 0 0 0 GPRESSURE: 370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370 2127.7274 4801.8557 5090.4812 779.5491 -49.1394 -864.1355 0.0000 37641.6902 0.0000 49528.0288 0.0000 49528.0288 49528.0288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217566 DU 0 307.871 DUDX -47632.7 -47632.7 321175 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 2048.8372 4770.4122 4866.9735 763.9158 -49.1449 -829.7586 0.0000 37642.6089 0.0000 49213.8442 0.0000 49213.8442 49213.8442 0.0000 LINE MINIMIZER BRACKET: DX 0.000273958 0.00190171 DU -6.31364 314.185 DUDX -47632.7 1470.85 321175 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 2048.5588 4770.4571 4866.5276 763.8846 -49.1450 -829.0347 0.0000 37642.6223 0.0000 49213.8708 0.0000 49213.8708 49213.8708 0.0000 LINE MINIMIZER BRACKET: DX 2.73958e-05 0.00190171 DU -0.0266661 314.185 DUDX -3419.66 1470.85 321175 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 2048.7509 4770.4242 4866.8306 763.9058 -49.1449 -829.5415 0.0000 37642.6129 0.0000 49213.8381 0.0000 49213.8381 49213.8381 0.0000 LINE MINIMIZER BRACKET: DX 1.91529e-05 8.24299e-06 DU -0.0327849 0.00611882 DUDX -3419.66 -0.115773 1470.85 LINE MINIMIZER REDUCING GRADIENT FROM 72793.2 TO 72.7932 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 2165.6419 4787.0783 4997.2999 778.5636 -49.1036 -877.7108 0.0000 37641.4200 0.0000 49443.1894 0.0000 49443.1894 49443.1894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130384 DU 0 229.351 DUDX -72793.2 -72793.2 417596 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 2058.3718 4767.8910 4862.9355 764.5074 -49.1385 -839.9365 0.0000 37642.4368 0.0000 49207.0674 0.0000 49207.0674 49207.0674 0.0000 LINE MINIMIZER BRACKET: DX 0.000190816 0.00111303 DU -6.77064 236.122 DUDX -72793.2 1648.5 417596 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 2057.2936 4768.0683 4862.9562 764.4231 -49.1392 -838.9500 0.0000 37642.4543 0.0000 49207.1064 0.0000 49207.1064 49207.1064 0.0000 LINE MINIMIZER BRACKET: DX 1.90816e-05 0.00111303 DU -0.0390065 236.122 DUDX -5748.24 1648.5 417596 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 2058.1289 4767.9291 4862.9331 764.4881 -49.1387 -839.7173 0.0000 37642.4408 0.0000 49207.0639 0.0000 49207.0639 49207.0639 0.0000 LINE MINIMIZER BRACKET: DX 1.48223e-05 4.25921e-06 DU -0.0424943 0.00348776 DUDX -5748.24 -1.64426 1648.5 LINE MINIMIZER REDUCING GRADIENT FROM 54401.9 TO 54.4019 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 2098.5989 4770.8091 5003.4822 765.9567 -49.0986 -861.8236 0.0000 37641.5321 0.0000 49369.4568 0.0000 49369.4568 49369.4568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127218 DU 0 162.393 DUDX -54401.9 -54401.9 302481 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 2059.7920 4765.3779 4865.5396 763.3749 -49.1324 -845.2020 0.0000 37642.3041 0.0000 49202.0541 0.0000 49202.0541 49202.0541 0.0000 LINE MINIMIZER BRACKET: DX 0.000190081 0.0010821 DU -5.00979 167.403 DUDX -54401.9 1545.81 302481 PRESSURE: 380 0 0 0 0 0 0 0 0 0 GPRESSURE: 380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380 2059.5564 4765.5864 4864.9756 763.4644 -49.1330 -844.6899 0.0000 37642.3178 0.0000 49202.0776 0.0000 49202.0776 49202.0776 0.0000 LINE MINIMIZER BRACKET: DX 1.90081e-05 0.0010821 DU -0.0234859 167.403 DUDX -4009.94 1545.81 302481 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 2059.7250 4765.4348 4865.3761 763.3993 -49.1325 -845.0605 0.0000 37642.3079 0.0000 49202.0500 0.0000 49202.0500 49202.0500 0.0000 LINE MINIMIZER BRACKET: DX 1.3726e-05 5.28206e-06 DU -0.0276156 0.00412971 DUDX -4009.94 2.8011 1545.81 LINE MINIMIZER REDUCING GRADIENT FROM 45808.5 TO 45.8085 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 2059.2566 4755.2730 4960.8303 782.3653 -49.1535 -788.8058 0.0000 37641.3309 0.0000 49361.0969 0.0000 49361.0969 49361.0969 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142046 DU 0 159.047 DUDX -45808.5 -45808.5 249845 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 2055.2229 4761.4339 4862.6782 765.3087 -49.1355 -839.6494 0.0000 37642.1649 0.0000 49198.0237 0.0000 49198.0237 49198.0237 0.0000 LINE MINIMIZER BRACKET: DX 0.000206207 0.00121426 DU -4.02629 163.073 DUDX -45808.5 5996.49 249845 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 2055.6738 4761.8608 4862.6312 765.0674 -49.1351 -840.3305 0.0000 37642.1816 0.0000 49197.9493 0.0000 49197.9493 49197.9493 0.0000 LINE MINIMIZER BRACKET: DX 0.000181982 2.42245e-05 DU -4.10074 0.0744554 DUDX -45808.5 141.349 5996.49 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 2056.0262 4762.1891 4862.6574 764.8891 -49.1349 -840.8341 0.0000 37642.1943 0.0000 49197.9871 0.0000 49197.9871 49197.9871 0.0000 LINE MINIMIZER BRACKET: DX 1.81982e-05 2.42245e-05 DU -0.0377881 0.0744554 DUDX -4295.52 141.349 5996.49 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 2055.7085 4761.8933 4862.6314 765.0495 -49.1351 -840.3811 0.0000 37642.1829 0.0000 49197.9494 0.0000 49197.9494 49197.9494 0.0000 LINE MINIMIZER BRACKET: DX 1.81982e-06 2.42245e-05 DU -0.000125789 0.0744554 DUDX -300.846 141.349 5996.49 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 2055.6854 4761.8717 4862.6312 765.0614 -49.1351 -840.3475 0.0000 37642.1820 0.0000 49197.9492 0.0000 49197.9492 49197.9492 0.0000 LINE MINIMIZER BRACKET: DX 1.20874e-06 6.11082e-07 DU -0.000200983 7.5194e-05 DUDX -300.846 -7.10023 141.349 LINE MINIMIZER REDUCING GRADIENT FROM 58997.8 TO 58.9978 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 2034.8029 4762.3821 4985.5279 774.5957 -49.0444 -793.3068 0.0000 37641.0714 0.0000 49356.0288 0.0000 49356.0288 49356.0288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116807 DU 0 158.08 DUDX -58997.8 -58997.8 318523 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 2047.2416 4759.2129 4863.7984 765.1783 -49.1211 -835.3315 0.0000 37642.0127 0.0000 49192.9913 0.0000 49192.9913 49192.9913 0.0000 LINE MINIMIZER BRACKET: DX 0.000177309 0.000990761 DU -4.95785 163.037 DUDX -58997.8 2802.37 318523 PRESSURE: 390 0 0 0 0 0 0 0 0 0 GPRESSURE: 390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390 2048.0013 4759.4353 4863.3746 765.1440 -49.1225 -835.8666 0.0000 37642.0296 0.0000 49192.9957 0.0000 49192.9957 49192.9957 0.0000 LINE MINIMIZER BRACKET: DX 1.77309e-05 0.000990761 DU -0.00439175 163.037 DUDX -3305.21 2802.37 318523 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 2047.5883 4759.3139 4863.5954 765.1620 -49.1218 -835.5782 0.0000 37642.0205 0.0000 49192.9800 0.0000 49192.9800 49192.9800 0.0000 LINE MINIMIZER BRACKET: DX 9.5854e-06 8.14551e-06 DU -0.0157534 0.0113616 DUDX -3305.21 -1.47787 2802.37 LINE MINIMIZER REDUCING GRADIENT FROM 48828.8 TO 48.8288 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 2057.0111 4765.6731 4948.7267 777.6119 -49.0573 -835.7065 0.0000 37640.7484 0.0000 49305.0075 0.0000 49305.0075 49305.0075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137079 DU 0 112.028 DUDX -48828.8 -48828.8 211225 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 2044.1763 4757.6002 4862.9355 766.5119 -49.1097 -837.2412 0.0000 37641.7816 0.0000 49186.6546 0.0000 49186.6546 49186.6546 0.0000 LINE MINIMIZER BRACKET: DX 0.000256346 0.00111444 DU -6.32539 118.353 DUDX -48828.8 -392.961 211225 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 2043.4323 4757.2720 4865.0117 767.2386 -49.1044 -837.7324 0.0000 37641.6780 0.0000 49187.7958 0.0000 49187.7958 49187.7958 0.0000 LINE MINIMIZER BRACKET: DX 0.000256346 0.000111444 DU -6.32539 1.14116 DUDX -48828.8 -392.961 20893.9 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 2044.0817 4757.5560 4863.0782 766.5807 -49.1091 -837.2967 0.0000 37641.7713 0.0000 49186.6621 0.0000 49186.6621 49186.6621 0.0000 LINE MINIMIZER BRACKET: DX 0.000256346 1.11444e-05 DU -6.32539 0.0075016 DUDX -48828.8 -392.961 1729.78 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 2044.1585 4757.5919 4862.9607 766.5245 -49.1096 -837.2516 0.0000 37641.7798 0.0000 49186.6543 0.0000 49186.6543 49186.6543 0.0000 LINE MINIMIZER BRACKET: DX 2.05392e-06 9.0905e-06 DU -0.000330775 0.00783237 DUDX -392.961 -1.84085 1729.78 LINE MINIMIZER REDUCING GRADIENT FROM 72912.1 TO 72.9121 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 2099.8257 4757.9772 4914.3114 784.9471 -49.0865 -856.0447 0.0000 37640.2692 0.0000 49292.1994 0.0000 49292.1994 49292.1994 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000923182 DU 0 105.545 DUDX -72912.1 -72912.1 293558 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 2049.8231 4754.7464 4857.3149 769.1491 -49.1051 -843.0670 0.0000 37641.4848 0.0000 49180.3462 0.0000 49180.3462 49180.3462 0.0000 LINE MINIMIZER BRACKET: DX 0.000179746 0.000743436 DU -6.30809 111.853 DUDX -72912.1 2378.44 293558 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 2049.1442 4754.9676 4857.5169 768.8651 -49.1056 -842.5322 0.0000 37641.5142 0.0000 49180.3702 0.0000 49180.3702 49180.3702 0.0000 LDB: ============= START OF LOAD BALANCING ============== 13.6646 LDB: ============== END OF LOAD BALANCING =============== 13.6646 LDB: =============== DONE WITH MIGRATION ================ 13.6647 LINE MINIMIZER BRACKET: DX 1.79746e-05 0.000743436 DU -0.024016 111.853 DUDX -5057.64 2378.44 293558 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0335798 s/step 0.388655 days/ns 90.4219 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 2049.6030 4754.8157 4857.3709 769.0577 -49.1053 -842.8969 0.0000 37641.4941 0.0000 49180.3393 0.0000 49180.3393 49180.3393 0.0000 LINE MINIMIZER BRACKET: DX 1.222e-05 5.7546e-06 DU -0.0309325 0.00691657 DUDX -5057.64 -0.0062669 2378.44 LINE MINIMIZER REDUCING GRADIENT FROM 54992.1 TO 54.9921 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 2109.8787 4754.6341 5024.5096 767.0802 -48.9846 -905.3804 0.0000 37639.7677 0.0000 49341.5054 0.0000 49341.5054 49341.5054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012548 DU 0 161.166 DUDX -54992.1 -54992.1 316483 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 2054.3694 4752.3234 4862.2473 767.6984 -49.0874 -853.8281 0.0000 37641.2343 0.0000 49174.9573 0.0000 49174.9573 49174.9573 0.0000 LINE MINIMIZER BRACKET: DX 0.000188092 0.00106671 DU -5.38197 166.548 DUDX -54992.1 -1972.78 316483 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 2057.7378 4751.3006 4868.0226 767.0877 -49.0773 -859.7761 0.0000 37641.0871 0.0000 49176.3825 0.0000 49176.3825 49176.3825 0.0000 LINE MINIMIZER BRACKET: DX 0.000188092 0.000106671 DU -5.38197 1.42519 DUDX -54992.1 -1972.78 28768.3 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 2054.6846 4752.2085 4862.7253 767.6320 -49.0864 -854.4311 0.0000 37641.2196 0.0000 49174.9525 0.0000 49174.9525 49174.9525 0.0000 LINE MINIMIZER BRACKET: DX 1.06671e-05 9.60037e-05 DU -0.00473281 1.42992 DUDX -1972.78 1081.24 28768.3 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 2054.5723 4752.2489 4862.5533 767.6554 -49.0868 -854.2175 0.0000 37641.2248 0.0000 49174.9504 0.0000 49174.9504 49174.9504 0.0000 LINE MINIMIZER BRACKET: DX 6.88536e-06 3.78172e-06 DU -0.00683278 0.00209997 DUDX -1972.78 -1.99482 1081.24 LINE MINIMIZER REDUCING GRADIENT FROM 67112.2 TO 67.1122 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 2108.5510 4731.9191 4944.3581 781.1422 -48.9796 -873.9295 0.0000 37639.1996 0.0000 49282.2608 0.0000 49282.2608 49282.2608 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104662 DU 0 107.31 DUDX -67112.2 -67112.2 267477 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 2060.2211 4745.1424 4861.4010 769.1471 -49.0659 -859.4997 0.0000 37640.8225 0.0000 49168.1686 0.0000 49168.1686 49168.1686 0.0000 LINE MINIMIZER BRACKET: DX 0.000207026 0.000839594 DU -6.78181 114.092 DUDX -67112.2 1365.75 267477 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 2059.5450 4745.7846 4861.1164 768.9717 -49.0680 -859.0017 0.0000 37640.8627 0.0000 49168.2106 0.0000 49168.2106 49168.2106 0.0000 LINE MINIMIZER BRACKET: DX 2.07026e-05 0.000839594 DU -0.0419588 114.092 DUDX -5421.19 1365.75 267477 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 2060.0830 4745.2705 4861.3367 769.1113 -49.0663 -859.4000 0.0000 37640.8307 0.0000 49168.1658 0.0000 49168.1658 49168.1658 0.0000 LINE MINIMIZER BRACKET: DX 1.65354e-05 4.16724e-06 DU -0.0447611 0.00280232 DUDX -5421.19 0.631212 1365.75 LINE MINIMIZER REDUCING GRADIENT FROM 77364.7 TO 77.3647 PRESSURE: 410 0 0 0 0 0 0 0 0 0 GPRESSURE: 410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410 2086.2271 4724.7687 4952.2011 779.1550 -48.9181 -841.7191 0.0000 37638.5561 0.0000 49290.2707 0.0000 49290.2707 49290.2707 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00092229 DU 0 122.105 DUDX -77364.7 -77364.7 339423 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 2060.2942 4738.7630 4859.3770 769.6863 -49.0392 -857.8627 0.0000 37640.4095 0.0000 49161.6281 0.0000 49161.6281 49161.6281 0.0000 LINE MINIMIZER BRACKET: DX 0.000170084 0.000752206 DU -6.53779 128.643 DUDX -77364.7 473.557 339423 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 2060.1790 4739.3580 4859.1873 769.6030 -49.0420 -858.0509 0.0000 37640.4516 0.0000 49161.6861 0.0000 49161.6861 49161.6861 0.0000 LINE MINIMIZER BRACKET: DX 1.70084e-05 0.000752206 DU -0.0580948 128.643 DUDX -7305.27 473.557 339423 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 2060.2818 4738.8219 4859.3542 769.6777 -49.0395 -857.8819 0.0000 37640.4138 0.0000 49161.6279 0.0000 49161.6279 49161.6279 0.0000 LINE MINIMIZER BRACKET: DX 1.53075e-05 1.70084e-06 DU -0.0582206 0.000125809 DUDX -7305.27 -304.245 473.557 LINE MINIMIZER REDUCING GRADIENT FROM 68311.7 TO 68.3117 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 2048.9237 4741.2813 4944.2711 768.2004 -48.9182 -836.6308 0.0000 37637.9429 0.0000 49255.0703 0.0000 49255.0703 49255.0703 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107141 DU 0 93.4424 DUDX -68311.7 -68311.7 242009 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 2051.7291 4736.1287 4862.2502 768.1894 -49.0133 -855.5507 0.0000 37639.8691 0.0000 49153.6024 0.0000 49153.6024 49153.6024 0.0000 LINE MINIMIZER BRACKET: DX 0.000235297 0.00083611 DU -8.02554 101.468 DUDX -68311.7 98.5048 242009 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 2052.4320 4736.3160 4861.5579 768.3084 -49.0160 -855.8414 0.0000 37639.9235 0.0000 49153.6805 0.0000 49153.6805 49153.6805 0.0000 LINE MINIMIZER BRACKET: DX 2.35297e-05 0.00083611 DU -0.0781118 101.468 DUDX -6742.48 98.5048 242009 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 2051.7979 4736.1466 4862.1769 768.2010 -49.0136 -855.5803 0.0000 37639.8746 0.0000 49153.6030 0.0000 49153.6030 49153.6030 0.0000 LINE MINIMIZER BRACKET: DX 2.35297e-06 0.00083611 DU -0.000593956 101.468 DUDX -585.576 98.5048 242009 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 2051.7387 4736.1312 4862.2398 768.1910 -49.0134 -855.5549 0.0000 37639.8699 0.0000 49153.6024 0.0000 49153.6024 49153.6024 0.0000 LINE MINIMIZER BRACKET: DX 3.30231e-07 0.00083611 DU -1.95813e-05 101.468 DUDX 2.4966 98.5048 242009 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 2051.7291 4736.1287 4862.2502 768.1894 -49.0133 -855.5507 0.0000 37639.8691 0.0000 49153.6024 0.0000 49153.6024 49153.6024 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 57019.4 TO 57.0194 PRESSURE: 420 0 0 0 0 0 0 0 0 0 GPRESSURE: 420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420 2076.0238 4746.3103 4942.6229 792.2820 -48.9464 -845.2732 0.0000 37636.9399 0.0000 49299.9592 0.0000 49299.9592 49299.9592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132913 DU 0 146.357 DUDX -57019.4 -57019.4 274686 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 2050.2676 4735.3090 4855.7157 770.9201 -49.0023 -855.4223 0.0000 37639.3677 0.0000 49147.1556 0.0000 49147.1556 49147.1556 0.0000 LINE MINIMIZER BRACKET: DX 0.000226722 0.00110241 DU -6.44679 152.804 DUDX -57019.4 193.818 274686 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 2050.3103 4735.3438 4855.9904 770.6214 -49.0034 -855.4641 0.0000 37639.4178 0.0000 49147.2162 0.0000 49147.2162 49147.2162 0.0000 LINE MINIMIZER BRACKET: DX 2.26722e-05 0.00110241 DU -0.0605792 152.804 DUDX -5537.75 193.818 274686 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 2050.2709 4735.3120 4855.7394 770.8900 -49.0025 -855.4267 0.0000 37639.3727 0.0000 49147.1558 0.0000 49147.1558 49147.1558 0.0000 LINE MINIMIZER BRACKET: DX 2.26722e-06 0.00110241 DU -0.000220521 152.804 DUDX -379.401 193.818 274686 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 2050.2687 4735.3100 4855.7235 770.9101 -49.0024 -855.4238 0.0000 37639.3695 0.0000 49147.1556 0.0000 49147.1556 49147.1556 0.0000 LINE MINIMIZER BRACKET: DX 7.54819e-07 0.00110241 DU -1.0747e-05 152.804 DUDX 2.97714 193.818 274686 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 2050.2676 4735.3090 4855.7157 770.9201 -49.0023 -855.4223 0.0000 37639.3677 0.0000 49147.1556 0.0000 49147.1556 49147.1556 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 81424.7 TO 81.4247 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 2078.6919 4748.4500 4974.0040 782.4138 -48.8742 -887.4917 0.0000 37636.5966 0.0000 49283.7905 0.0000 49283.7905 49283.7905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000830527 DU 0 136.635 DUDX -81424.7 -81424.7 422211 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 2051.3688 4735.7925 4854.2798 771.7108 -48.9815 -861.9455 0.0000 37638.9071 0.0000 49141.1320 0.0000 49141.1320 49141.1320 0.0000 LINE MINIMIZER BRACKET: DX 0.000137483 0.000693044 DU -6.02361 142.658 DUDX -81424.7 -5336.62 422211 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 2052.4695 4736.2948 4856.4705 772.2629 -48.9709 -865.0493 0.0000 37638.6753 0.0000 49142.1527 0.0000 49142.1527 49142.1527 0.0000 LINE MINIMIZER BRACKET: DX 0.000137483 6.93044e-05 DU -6.02361 1.02068 DUDX -81424.7 -5336.62 35012 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 2051.4941 4735.8494 4854.4547 771.7782 -48.9801 -862.3654 0.0000 37638.8764 0.0000 49141.1072 0.0000 49141.1072 49141.1072 0.0000 LINE MINIMIZER BRACKET: DX 9.2167e-06 6.00876e-05 DU -0.0247474 1.04543 DUDX -5336.62 -48.3508 35012 LINE MINIMIZER REDUCING GRADIENT FROM 79685.7 TO 79.6857 PRESSURE: 430 0 0 0 0 0 0 0 0 0 GPRESSURE: 430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430 2075.8960 4739.5168 4883.5611 781.3250 -48.9166 -902.8246 0.0000 37636.1770 0.0000 49164.7347 0.0000 49164.7347 49164.7347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000797578 DU 0 23.6274 DUDX -79685.7 -79685.7 141895 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 2055.7120 4735.0321 4854.1521 774.2995 -48.9576 -878.7969 0.0000 37637.8903 0.0000 49129.3316 0.0000 49129.3316 49129.3316 0.0000 LINE MINIMIZER BRACKET: DX 0.000290714 0.000506865 DU -11.7756 35.4031 DUDX -79685.7 -960.964 141895 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 2056.9957 4735.1425 4855.3444 774.8502 -48.9536 -881.4615 0.0000 37637.7186 0.0000 49129.6362 0.0000 49129.6362 49129.6362 0.0000 LINE MINIMIZER BRACKET: DX 0.000290714 5.06865e-05 DU -11.7756 0.304653 DUDX -79685.7 -960.964 12994.7 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 2055.8331 4735.0397 4854.2544 774.3531 -48.9572 -879.0660 0.0000 37637.8731 0.0000 49129.3302 0.0000 49129.3302 49129.3302 0.0000 LINE MINIMIZER BRACKET: DX 5.06865e-06 4.56178e-05 DU -0.00140266 0.306055 DUDX -960.964 431.442 12994.7 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 2055.7960 4735.0373 4854.2229 774.3368 -48.9573 -878.9841 0.0000 37637.8783 0.0000 49129.3299 0.0000 49129.3299 49129.3299 0.0000 LINE MINIMIZER BRACKET: DX 3.52466e-06 1.54399e-06 DU -0.00174388 0.000341227 DUDX -960.964 7.21889 431.442 LINE MINIMIZER REDUCING GRADIENT FROM 108583 TO 108.583 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 2067.5868 4726.8175 4886.0093 789.3559 -48.9406 -895.4762 0.0000 37635.0315 0.0000 49160.3843 0.0000 49160.3843 49160.3843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000615099 DU 0 31.0545 DUDX -108583 -108583 206848 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 2056.1400 4730.3127 4851.1078 778.2668 -48.9525 -885.7236 0.0000 37636.9042 0.0000 49118.0555 0.0000 49118.0555 49118.0555 0.0000 LINE MINIMIZER BRACKET: DX 0.000209937 0.000405162 DU -11.2743 42.3288 DUDX -108583 913.529 206848 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 2055.9344 4730.6962 4850.7552 777.8177 -48.9530 -885.1016 0.0000 37637.0014 0.0000 49118.1504 0.0000 49118.1504 49118.1504 0.0000 LINE MINIMIZER BRACKET: DX 2.09937e-05 0.000405162 DU -0.094873 42.3288 DUDX -9961.05 913.529 206848 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 2056.1177 4730.3502 4851.0660 778.2214 -48.9525 -885.6619 0.0000 37636.9139 0.0000 49118.0547 0.0000 49118.0547 49118.0547 0.0000 LINE MINIMIZER BRACKET: DX 1.88943e-05 2.09937e-06 DU -0.0956867 0.000813694 DUDX -9961.05 -173.087 913.529 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 2056.1211 4730.3444 4851.0724 778.2284 -48.9525 -885.6715 0.0000 37636.9124 0.0000 49118.0547 0.0000 49118.0547 49118.0547 0.0000 LINE MINIMIZER BRACKET: DX 3.24049e-07 1.77532e-06 DU -4.09696e-06 0.000817791 DUDX -173.087 -5.34934 913.529 LINE MINIMIZER REDUCING GRADIENT FROM 110912 TO 110.912 PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440 2048.1699 4717.8906 4888.7003 784.6572 -48.8997 -880.2723 0.0000 37634.0286 0.0000 49144.2746 0.0000 49144.2746 49144.2746 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000619763 DU 0 26.2199 DUDX -110912 -110912 198457 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 2049.3866 4724.0097 4850.6727 779.4981 -48.9342 -885.0503 0.0000 37635.8656 0.0000 49105.4482 0.0000 49105.4482 49105.4482 0.0000 LINE MINIMIZER BRACKET: DX 0.000224318 0.000395445 DU -12.6065 38.8264 DUDX -110912 -1021.6 198457 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 2048.6543 4723.1078 4852.2237 779.8445 -48.9309 -884.7846 0.0000 37635.6814 0.0000 49105.7961 0.0000 49105.7961 49105.7961 0.0000 LINE MINIMIZER BRACKET: DX 0.000224318 3.95445e-05 DU -12.6065 0.347937 DUDX -110912 -1021.6 18628.7 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 2049.3072 4723.9166 4850.8057 779.5311 -48.9339 -885.0258 0.0000 37635.8472 0.0000 49105.4481 0.0000 49105.4481 49105.4481 0.0000 LINE MINIMIZER BRACKET: DX 3.95445e-06 3.55901e-05 DU -0.000129077 0.348066 DUDX -1021.6 940.268 18628.7 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 164156 TO 164.156 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 2058.7636 4714.3186 5034.7899 791.3370 -49.0176 -873.5085 0.0000 37635.8430 0.0000 49312.5259 0.0000 49312.5259 49312.5259 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000538638 DU 0 207.078 DUDX -164156 -164156 806564 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 2049.3548 4722.2551 4845.9097 779.8969 -48.9464 -884.2588 0.0000 37635.8458 0.0000 49100.0571 0.0000 49100.0571 49100.0571 0.0000 LINE MINIMIZER BRACKET: DX 8.05871e-05 0.000458051 DU -5.39092 212.469 DUDX -164156 28288.1 806564 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 2049.3177 4722.4998 4845.7533 779.8051 -48.9445 -884.3930 0.0000 37635.8459 0.0000 49099.8843 0.0000 49099.8843 49099.8843 0.0000 LINE MINIMIZER BRACKET: DX 6.86121e-05 1.1975e-05 DU -5.56377 0.172849 DUDX -164156 517.659 28288.1 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 2049.3011 4722.6404 4845.8000 779.7584 -48.9434 -884.4667 0.0000 37635.8460 0.0000 49099.9358 0.0000 49099.9358 49099.9358 0.0000 LINE MINIMIZER BRACKET: DX 6.86121e-06 1.1975e-05 DU -0.0514923 0.172849 DUDX -15535.7 517.659 28288.1 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 2049.3159 4722.5139 4845.7535 779.8003 -48.9444 -884.4005 0.0000 37635.8458 0.0000 49099.8844 0.0000 49099.8844 49099.8844 0.0000 LINE MINIMIZER BRACKET: DX 6.86121e-07 1.1975e-05 DU -0.000112898 0.172849 DUDX -1083.09 517.659 28288.1 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 2049.3170 4722.5051 4845.7532 779.8033 -48.9445 -884.3959 0.0000 37635.8459 0.0000 49099.8842 0.0000 49099.8842 49099.8842 0.0000 LINE MINIMIZER BRACKET: DX 4.25805e-07 2.60315e-07 DU -0.00020408 9.11819e-05 DUDX -1083.09 -89.5474 517.659 LINE MINIMIZER REDUCING GRADIENT FROM 71818.2 TO 71.8182 PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450 2093.4080 4725.0960 5178.6219 782.4473 -48.9987 -899.9886 0.0000 37635.8772 0.0000 49466.4630 0.0000 49466.4630 49466.4630 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141736 DU 0 366.579 DUDX -71818.2 -71818.2 571382 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 2048.1670 4720.7508 4848.8152 777.6788 -48.9502 -887.7978 0.0000 37635.8485 0.0000 49094.5123 0.0000 49094.5123 49094.5123 0.0000 LINE MINIMIZER BRACKET: DX 0.000154019 0.00126334 DU -5.37189 371.951 DUDX -71818.2 2069.49 571382 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 2048.2171 4720.9040 4848.1301 777.8642 -48.9496 -887.4767 0.0000 37635.8482 0.0000 49094.5373 0.0000 49094.5373 49094.5373 0.0000 LINE MINIMIZER BRACKET: DX 1.54019e-05 0.00126334 DU -0.0249978 371.951 DUDX -5320.24 2069.49 571382 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 2048.1796 4720.7932 4848.6147 777.7302 -48.9500 -887.7083 0.0000 37635.8484 0.0000 49094.5078 0.0000 49094.5078 49094.5078 0.0000 LINE MINIMIZER BRACKET: DX 1.10859e-05 4.31604e-06 DU -0.0294732 0.00447542 DUDX -5320.24 -1.28439 2069.49 LINE MINIMIZER REDUCING GRADIENT FROM 57199.4 TO 57.1994 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 2107.4390 4711.8883 4909.3289 781.6240 -49.0495 -884.4176 0.0000 37635.7879 0.0000 49212.6011 0.0000 49212.6011 49212.6011 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130378 DU 0 118.093 DUDX -57199.4 -57199.4 233397 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 2050.9554 4715.8225 4845.3369 777.4042 -48.9691 -888.8745 0.0000 37635.8362 0.0000 49087.5116 0.0000 49087.5116 49087.5116 0.0000 LINE MINIMIZER BRACKET: DX 0.000252325 0.00105146 DU -6.99622 125.089 DUDX -57199.4 1512.03 233397 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 2050.4900 4716.2497 4845.3195 777.4130 -48.9672 -888.7957 0.0000 37635.8373 0.0000 49087.5466 0.0000 49087.5466 49087.5466 0.0000 LINE MINIMIZER BRACKET: DX 2.52325e-05 0.00105146 DU -0.0350106 125.089 DUDX -4297.04 1512.03 233397 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 2050.8300 4715.9324 4845.3251 777.4060 -48.9686 -888.8548 0.0000 37635.8365 0.0000 49087.5066 0.0000 49087.5066 49087.5066 0.0000 LINE MINIMIZER BRACKET: DX 1.86535e-05 6.57902e-06 DU -0.0400445 0.00503393 DUDX -4297.04 -1.31679 1512.03 LINE MINIMIZER REDUCING GRADIENT FROM 69173.8 TO 69.1738 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 2086.0930 4716.3158 4924.6283 773.7441 -49.0568 -899.3256 0.0000 37635.6670 0.0000 49188.0659 0.0000 49188.0659 49188.0659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000916587 DU 0 100.559 DUDX -69173.8 -69173.8 286691 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 2052.9433 4713.6836 4844.4257 775.6433 -48.9854 -892.1514 0.0000 37635.8029 0.0000 49081.3621 0.0000 49081.3621 49081.3621 0.0000 LINE MINIMIZER BRACKET: DX 0.00017722 0.000739367 DU -6.14449 106.704 DUDX -69173.8 -69.1269 286691 LINE MINIMIZER REDUCING GRADIENT FROM 54549.5 TO 54.5495 PRESSURE: 460 0 0 0 0 0 0 0 0 0 GPRESSURE: 460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460 2077.2605 4711.3625 4936.9706 769.3716 -49.0509 -904.2179 0.0000 37635.3388 0.0000 49177.0351 0.0000 49177.0351 49177.0351 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113102 DU 0 95.673 DUDX -54549.5 -54549.5 219036 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 2053.1543 4710.5405 4848.1369 773.2259 -48.9980 -896.2774 0.0000 37635.7112 0.0000 49075.4934 0.0000 49075.4934 49075.4934 0.0000 LINE MINIMIZER BRACKET: DX 0.000221709 0.000909316 DU -5.86868 101.542 DUDX -54549.5 1395.13 219036 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 2053.0336 4710.7962 4847.4329 773.4408 -48.9967 -895.9033 0.0000 37635.7202 0.0000 49075.5237 0.0000 49075.5237 49075.5237 0.0000 LINE MINIMIZER BRACKET: DX 2.21709e-05 0.000909316 DU -0.0303205 101.542 DUDX -4142.43 1395.13 219036 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 2053.1217 4710.6038 4847.9522 773.2796 -48.9976 -896.1837 0.0000 37635.7134 0.0000 49075.4894 0.0000 49075.4894 49075.4894 0.0000 LINE MINIMIZER BRACKET: DX 1.65729e-05 5.598e-06 DU -0.0343096 0.00398908 DUDX -4142.43 -1.90656 1395.13 LINE MINIMIZER REDUCING GRADIENT FROM 52232.5 TO 52.2325 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 2074.2892 4721.7296 4979.1175 777.1228 -49.1006 -879.8734 0.0000 37634.8572 0.0000 49258.1422 0.0000 49258.1422 49258.1422 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00132881 DU 0 182.653 DUDX -52232.5 -52232.5 311915 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 2051.1916 4709.2770 4847.6610 772.7468 -49.0114 -896.2910 0.0000 37635.5943 0.0000 49071.1683 0.0000 49071.1683 49071.1683 0.0000 LINE MINIMIZER BRACKET: DX 0.00018295 0.00114586 DU -4.32111 186.974 DUDX -52232.5 4435.43 311915 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 2051.3154 4709.3693 4847.3859 772.7834 -49.0100 -896.3126 0.0000 37635.6063 0.0000 49071.1376 0.0000 49071.1376 49071.1376 0.0000 LINE MINIMIZER BRACKET: DX 0.000164655 1.8295e-05 DU -4.35177 0.0306676 DUDX -52232.5 -1085.2 4435.43 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 2051.2899 4709.3505 4847.4348 772.7759 -49.0103 -896.3089 0.0000 37635.6039 0.0000 49071.1357 0.0000 49071.1357 49071.1357 0.0000 LINE MINIMIZER BRACKET: DX 3.59477e-06 1.47002e-05 DU -0.00197704 0.0326446 DUDX -1085.2 1.91718 4435.43 LINE MINIMIZER REDUCING GRADIENT FROM 55841.8 TO 55.8418 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 2052.2148 4740.1349 4963.1407 766.1286 -49.0571 -888.2929 0.0000 37634.5954 0.0000 49218.8644 0.0000 49218.8644 49218.8644 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109705 DU 0 147.729 DUDX -55841.8 -55841.8 314170 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 2046.8986 4711.5751 4847.9641 770.8291 -49.0168 -896.8552 0.0000 37635.4549 0.0000 49066.8497 0.0000 49066.8497 49066.8497 0.0000 LINE MINIMIZER BRACKET: DX 0.00016079 0.000936263 DU -4.28595 152.015 DUDX -55841.8 2355.58 314170 PRESSURE: 470 0 0 0 0 0 0 0 0 0 GPRESSURE: 470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470 2047.2680 4711.3176 4847.6387 771.0081 -49.0162 -896.8278 0.0000 37635.4697 0.0000 49066.8582 0.0000 49066.8582 49066.8582 0.0000 LINE MINIMIZER BRACKET: DX 1.6079e-05 0.000936263 DU -0.00848458 152.015 DUDX -3416.2 2355.58 314170 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 2047.0476 4711.4690 4847.8239 770.9018 -49.0166 -896.8447 0.0000 37635.4609 0.0000 49066.8419 0.0000 49066.8419 49066.8419 0.0000 LINE MINIMIZER BRACKET: DX 9.51084e-06 6.56814e-06 DU -0.0162585 0.00777395 DUDX -3416.2 -0.821263 2355.58 LINE MINIMIZER REDUCING GRADIENT FROM 41068.8 TO 41.0688 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 2054.6035 4764.2675 4972.6741 771.0950 -49.1727 -864.7487 0.0000 37633.7613 0.0000 49282.4800 0.0000 49282.4800 49282.4800 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179103 DU 0 215.638 DUDX -41068.8 -41068.8 279601 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 2042.2081 4714.8178 4844.1485 769.6192 -49.0363 -894.7909 0.0000 37635.2432 0.0000 49062.2095 0.0000 49062.2095 49062.2095 0.0000 LINE MINIMIZER BRACKET: DX 0.000227771 0.00156326 DU -4.6324 220.27 DUDX -41068.8 375.952 279601 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 2042.6155 4714.4390 4844.2550 769.7300 -49.0343 -895.0219 0.0000 37635.2650 0.0000 49062.2482 0.0000 49062.2482 49062.2482 0.0000 LINE MINIMIZER BRACKET: DX 2.27771e-05 0.00156326 DU -0.0386327 220.27 DUDX -3763.62 375.952 279601 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 2042.2481 4714.7794 4844.1565 769.6301 -49.0361 -894.8143 0.0000 37635.2454 0.0000 49062.2092 0.0000 49062.2092 49062.2092 0.0000 LINE MINIMIZER BRACKET: DX 2.04993e-05 2.27771e-06 DU -0.0389813 0.000348603 DUDX -3763.62 -37.948 375.952 LINE MINIMIZER REDUCING GRADIENT FROM 47050.3 TO 47.0503 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 2040.8093 4764.8055 4988.7781 760.4744 -49.1323 -872.6383 0.0000 37633.3614 0.0000 49266.4581 0.0000 49266.4581 49266.4581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145811 DU 0 204.249 DUDX -47050.3 -47050.3 323198 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 2037.0621 4717.6997 4843.7622 767.2977 -49.0482 -893.9023 0.0000 37635.0072 0.0000 49057.8785 0.0000 49057.8785 49057.8785 0.0000 LINE MINIMIZER BRACKET: DX 0.000183309 0.0012748 DU -4.33075 208.58 DUDX -47050.3 -128.312 323198 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 2034.3089 4720.2993 4846.6327 765.8777 -49.0566 -892.9483 0.0000 37634.8418 0.0000 49059.9554 0.0000 49059.9554 49059.9554 0.0000 LINE MINIMIZER BRACKET: DX 0.000183309 0.00012748 DU -4.33075 2.07699 DUDX -47050.3 -128.312 32745.5 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 2036.7554 4717.9386 4843.9325 767.1483 -49.0490 -893.8187 0.0000 37634.9906 0.0000 49057.8977 0.0000 49057.8977 49057.8977 0.0000 LINE MINIMIZER BRACKET: DX 0.000183309 1.2748e-05 DU -4.33075 0.0192206 DUDX -47050.3 -128.312 3150.62 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480 2037.0312 4717.7234 4843.7780 767.2827 -49.0482 -893.8941 0.0000 37635.0055 0.0000 49057.8784 0.0000 49057.8784 49057.8784 0.0000 LINE MINIMIZER BRACKET: DX 1.2748e-06 1.14732e-05 DU -1.49351e-05 0.0192356 DUDX -128.312 199.493 3150.62 LINE MINIMIZER REDUCING GRADIENT FROM 39748.3 TO 39.7483 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 2055.3191 4742.3353 5015.3745 758.8274 -49.0820 -866.0986 0.0000 37632.8757 0.0000 49289.5512 0.0000 49289.5512 49289.5512 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00162754 DU 0 231.673 DUDX -39748.3 -39748.3 314453 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 2035.3214 4717.6782 4843.1858 765.2171 -49.0519 -892.6389 0.0000 37634.7718 0.0000 49054.4836 0.0000 49054.4836 49054.4836 0.0000 LINE MINIMIZER BRACKET: DX 0.000177634 0.00144991 DU -3.39487 235.068 DUDX -39748.3 1481.59 314453 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 2035.4512 4717.6528 4843.0195 765.4108 -49.0515 -892.7842 0.0000 37634.7951 0.0000 49054.4937 0.0000 49054.4937 49054.4937 0.0000 LINE MINIMIZER BRACKET: DX 1.77634e-05 0.00144991 DU -0.0101377 235.068 DUDX -2628.98 1481.59 314453 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 2035.3672 4717.6683 4843.1201 765.2867 -49.0517 -892.6919 0.0000 37634.7803 0.0000 49054.4789 0.0000 49054.4789 49054.4789 0.0000 LINE MINIMIZER BRACKET: DX 1.13515e-05 6.41187e-06 DU -0.0148296 0.00469194 DUDX -2628.98 -1.79827 1481.59 LINE MINIMIZER REDUCING GRADIENT FROM 39642 TO 39.642 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 2074.6843 4727.9430 4940.8645 758.3259 -49.1334 -870.0234 0.0000 37632.5000 0.0000 49215.1608 0.0000 49215.1608 49215.1608 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160426 DU 0 160.682 DUDX -39642 -39642 235706 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 2035.6741 4715.5078 4841.5733 763.1666 -49.0632 -891.2165 0.0000 37634.4552 0.0000 49050.0973 0.0000 49050.0973 49050.0973 0.0000 LINE MINIMIZER BRACKET: DX 0.000227452 0.00137681 DU -4.38159 165.064 DUDX -39642 1008.67 235706 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 2035.5651 4715.6703 4841.4876 763.3614 -49.0621 -891.3897 0.0000 37634.4877 0.0000 49050.1202 0.0000 49050.1202 49050.1202 0.0000 LINE MINIMIZER BRACKET: DX 2.27452e-05 0.00137681 DU -0.022958 165.064 DUDX -3028.4 1008.67 235706 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 2035.6452 4715.5473 4841.5469 763.2149 -49.0629 -891.2604 0.0000 37634.4633 0.0000 49050.0944 0.0000 49050.0944 49050.0944 0.0000 LINE MINIMIZER BRACKET: DX 1.70608e-05 5.68435e-06 DU -0.0258884 0.00293041 DUDX -3028.4 0.310229 1008.67 LINE MINIMIZER REDUCING GRADIENT FROM 44180 TO 44.18 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 2065.3215 4746.0473 5066.1116 739.6539 -49.0465 -905.6673 0.0000 37632.1475 0.0000 49294.5680 0.0000 49294.5680 49294.5680 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143185 DU 0 244.474 DUDX -44180 -44180 391261 PRESSURE: 490 0 0 0 0 0 0 0 0 0 GPRESSURE: 490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490 2034.5502 4716.0645 4845.1226 759.7120 -49.0612 -893.9132 0.0000 37634.2241 0.0000 49046.6990 0.0000 49046.6990 49046.6990 0.0000 LINE MINIMIZER BRACKET: DX 0.00014717 0.00128468 DU -3.3954 247.869 DUDX -44180 -1822.95 391261 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 2034.3693 4717.0114 4851.6946 756.8487 -49.0598 -896.0027 0.0000 37634.0154 0.0000 49048.8770 0.0000 49048.8770 49048.8770 0.0000 LINE MINIMIZER BRACKET: DX 0.00014717 0.000128468 DU -3.3954 2.178 DUDX -44180 -1822.95 35835.7 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 2034.4996 4716.1384 4845.6335 759.4175 -49.0611 -894.1316 0.0000 37634.2031 0.0000 49046.6995 0.0000 49046.6995 49046.6995 0.0000 LINE MINIMIZER BRACKET: DX 0.00014717 1.28468e-05 DU -3.3954 0.000542834 DUDX -44180 -1822.95 1914.38 LINE MINIMIZER REDUCING GRADIENT FROM 34982.3 TO 34.9823 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 2065.0281 4746.6151 4933.6938 757.3468 -49.0547 -872.8956 0.0000 37631.6661 0.0000 49212.3996 0.0000 49212.3996 49212.3996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172523 DU 0 165.7 DUDX -34982.3 -34982.3 230937 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 2033.8451 4716.9045 4842.3251 757.9395 -49.0601 -893.2341 0.0000 37633.8625 0.0000 49042.5826 0.0000 49042.5826 49042.5826 0.0000 LINE MINIMIZER BRACKET: DX 0.000230304 0.00149492 DU -4.11691 169.817 DUDX -34982.3 -716.769 230937 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 2034.1966 4717.9489 4842.5840 757.1737 -49.0595 -892.3364 0.0000 37633.6418 0.0000 49044.1492 0.0000 49044.1492 49044.1492 0.0000 LINE MINIMIZER BRACKET: DX 0.000230304 0.000149492 DU -4.11691 1.56657 DUDX -34982.3 -716.769 21698.6 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 2033.8527 4716.9896 4842.2653 757.8561 -49.0600 -893.1555 0.0000 37633.8406 0.0000 49042.5887 0.0000 49042.5887 49042.5887 0.0000 LINE MINIMIZER BRACKET: DX 0.000230304 1.49492e-05 DU -4.11691 0.00610965 DUDX -34982.3 -716.769 1518.45 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 2033.8468 4716.9311 4842.3040 757.9128 -49.0601 -893.2093 0.0000 37633.8556 0.0000 49042.5810 0.0000 49042.5810 49042.5810 0.0000 LINE MINIMIZER BRACKET: DX 4.76032e-06 1.01889e-05 DU -0.00161654 0.00772619 DUDX -716.769 -5.15224 1518.45 LINE MINIMIZER REDUCING GRADIENT FROM 35222.5 TO 35.2225 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 2052.2073 4749.3846 5004.8187 764.7297 -49.0287 -867.2393 0.0000 37631.3341 0.0000 49286.2064 0.0000 49286.2064 49286.2064 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170188 DU 0 243.625 DUDX -35222.5 -35222.5 339609 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 2031.9681 4717.8447 4840.0692 757.4103 -49.0568 -892.4168 0.0000 37633.6021 0.0000 49039.4208 0.0000 49039.4208 49039.4208 0.0000 LINE MINIMIZER BRACKET: DX 0.000170188 0.0015317 DU -3.16022 246.786 DUDX -35222.5 -1827.9 339609 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0332862 s/step 0.385257 days/ns 90.4219 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 2030.9814 4719.1170 4841.2577 757.1665 -49.0540 -891.3697 0.0000 37633.3743 0.0000 49041.4732 0.0000 49041.4732 49041.4732 0.0000 LINE MINIMIZER BRACKET: DX 0.000170188 0.00015317 DU -3.16022 2.05247 DUDX -35222.5 -1827.9 28710.8 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 2031.8394 4717.9528 4840.0504 757.3769 -49.0566 -892.3263 0.0000 37633.5794 0.0000 49039.4160 0.0000 49039.4160 49039.4160 0.0000 LINE MINIMIZER BRACKET: DX 1.5317e-05 0.000137853 DU -0.00475358 2.05722 DUDX -1827.9 1204.07 28710.8 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 2031.8897 4717.9093 4840.0542 757.3900 -49.0567 -892.3626 0.0000 37633.5885 0.0000 49039.4124 0.0000 49039.4124 49039.4124 0.0000 LINE MINIMIZER BRACKET: DX 9.22792e-06 6.08904e-06 DU -0.00838699 0.00363341 DUDX -1827.9 -1.79994 1204.07 LINE MINIMIZER REDUCING GRADIENT FROM 38406 TO 38.406 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 2037.1089 4743.1235 4961.8351 747.8178 -48.9448 -890.3928 0.0000 37631.4233 0.0000 49181.9710 0.0000 49181.9710 49181.9710 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125996 DU 0 142.559 DUDX -38406 -38406 278249 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 2029.5453 4719.1401 4840.8132 755.4323 -49.0426 -893.1665 0.0000 37633.3128 0.0000 49036.0346 0.0000 49036.0346 49036.0346 0.0000 LINE MINIMIZER BRACKET: DX 0.000159649 0.00110031 DU -3.37775 145.936 DUDX -38406 -3578.67 278249 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 2028.4366 4720.3270 4843.5090 754.1979 -49.0328 -893.5422 0.0000 37633.1231 0.0000 49037.0186 0.0000 49037.0186 49037.0186 0.0000 LINE MINIMIZER BRACKET: DX 0.000159649 0.000110031 DU -3.37775 0.983941 DUDX -38406 -3578.67 21626.6 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 2029.3615 4719.2929 4841.0863 755.2501 -49.0412 -893.2291 0.0000 37633.2856 0.0000 49036.0061 0.0000 49036.0061 49036.0061 0.0000 LINE MINIMIZER BRACKET: DX 1.57241e-05 9.43071e-05 DU -0.0285094 1.01245 DUDX -3578.67 -38.5002 21626.6 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 2029.2553 4719.3872 4841.2678 755.1417 -49.0403 -893.2652 0.0000 37633.2694 0.0000 49036.0159 0.0000 49036.0159 49036.0159 0.0000 LINE MINIMIZER BRACKET: DX 1.57241e-05 9.43071e-06 DU -0.0285094 0.00976129 DUDX -3578.67 -38.5002 2094.72 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 2029.3507 4719.3022 4841.1038 755.2392 -49.0411 -893.2328 0.0000 37633.2840 0.0000 49036.0062 0.0000 49036.0062 49036.0062 0.0000 LINE MINIMIZER BRACKET: DX 1.57241e-05 9.43071e-07 DU -0.0285094 9.83669e-05 DUDX -3578.67 -38.5002 174.484 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 2029.3601 4719.2942 4841.0887 755.2486 -49.0412 -893.2296 0.0000 37633.2854 0.0000 49036.0061 0.0000 49036.0061 49036.0061 0.0000 LINE MINIMIZER BRACKET: DX 1.57241e-05 1.27126e-07 DU -0.0285094 1.95954e-05 DUDX -3578.67 -38.5002 -9.79431 PRESSURE: 510 0 0 0 0 0 0 0 0 0 GPRESSURE: 510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 510 2029.3615 4719.2929 4841.0863 755.2501 -49.0412 -893.2291 0.0000 37633.2856 0.0000 49036.0061 0.0000 49036.0061 49036.0061 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 46005.8 TO 46.0058 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 2058.3881 4722.7000 4899.8214 759.2664 -48.9901 -879.7654 0.0000 37631.1508 0.0000 49142.5711 0.0000 49142.5711 49142.5711 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00094658 DU 0 106.565 DUDX -46005.8 -46005.8 271245 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 2030.4607 4718.1366 4837.3664 755.0690 -49.0338 -892.1503 0.0000 37632.9747 0.0000 49032.8234 0.0000 49032.8234 49032.8234 0.0000 LINE MINIMIZER BRACKET: DX 0.000137302 0.000809278 DU -3.18268 109.748 DUDX -46005.8 -299.103 271245 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 2031.6078 4717.7176 4837.1032 755.0824 -49.0294 -891.3787 0.0000 37632.7916 0.0000 49033.8945 0.0000 49033.8945 49033.8945 0.0000 LINE MINIMIZER BRACKET: DX 0.000137302 8.09278e-05 DU -3.18268 1.07101 DUDX -46005.8 -299.103 26782.8 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 2030.5588 4718.0860 4837.2755 755.0663 -49.0334 -892.0777 0.0000 37632.9564 0.0000 49032.8320 0.0000 49032.8320 49032.8320 0.0000 LINE MINIMIZER BRACKET: DX 0.000137302 8.09278e-06 DU -3.18268 0.00856014 DUDX -46005.8 -299.103 2404.88 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 2030.4714 4718.1309 4837.3557 755.0687 -49.0337 -892.1424 0.0000 37632.9727 0.0000 49032.8233 0.0000 49032.8233 49032.8233 0.0000 LINE MINIMIZER BRACKET: DX 8.9198e-07 7.2008e-06 DU -0.000151379 0.00871152 DUDX -299.103 -1.12113 2404.88 LINE MINIMIZER REDUCING GRADIENT FROM 29576.5 TO 29.5765 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 2086.9986 4704.9990 4903.2592 754.6702 -48.9533 -905.6646 0.0000 37630.5534 0.0000 49125.8625 0.0000 49125.8625 49125.8625 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014969 DU 0 93.0393 DUDX -29576.5 -29576.5 153535 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 2035.3745 4714.2475 4836.9958 754.3039 -49.0208 -895.2207 0.0000 37632.5812 0.0000 49029.2614 0.0000 49029.2614 49029.2614 0.0000 LINE MINIMIZER BRACKET: DX 0.000241321 0.00125558 DU -3.56193 96.6012 DUDX -29576.5 55.6396 153535 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 2034.8111 4714.6054 4836.8416 754.3683 -49.0221 -894.9288 0.0000 37632.6203 0.0000 49029.2958 0.0000 49029.2958 49029.2958 0.0000 LINE MINIMIZER BRACKET: DX 2.41321e-05 0.00125558 DU -0.0344202 96.6012 DUDX -2907.4 55.6396 153535 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 2035.3174 4714.2830 4836.9785 754.3102 -49.0210 -895.1917 0.0000 37632.5851 0.0000 49029.2615 0.0000 49029.2615 49029.2615 0.0000 LINE MINIMIZER BRACKET: DX 2.41321e-06 0.00125558 DU -0.000175131 96.6012 DUDX -240.659 55.6396 153535 PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 520 2035.3621 4714.2552 4836.9920 754.3052 -49.0209 -895.2144 0.0000 37632.5820 0.0000 49029.2613 0.0000 49029.2613 49029.2613 0.0000 LINE MINIMIZER BRACKET: DX 1.88958e-06 5.23627e-07 DU -0.000234399 5.92676e-05 DUDX -240.659 -8.65239 55.6396 LINE MINIMIZER REDUCING GRADIENT FROM 34675.8 TO 34.6758 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 2105.8483 4700.0861 4899.1452 751.2648 -48.9567 -907.3295 0.0000 37629.6362 0.0000 49129.6946 0.0000 49129.6946 49129.6946 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139859 DU 0 100.433 DUDX -34675.8 -34675.8 174871 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 2041.8293 4709.9726 4835.6345 753.1101 -49.0105 -898.2114 0.0000 37632.1004 0.0000 49025.4251 0.0000 49025.4251 49025.4251 0.0000 LINE MINIMIZER BRACKET: DX 0.000227715 0.00117087 DU -3.83624 104.27 DUDX -34675.8 885.166 174871 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 2041.0947 4710.3664 4835.5600 753.2170 -49.0115 -897.9301 0.0000 37632.1486 0.0000 49025.4451 0.0000 49025.4451 49025.4451 0.0000 LINE MINIMIZER BRACKET: DX 2.27715e-05 0.00117087 DU -0.0200822 104.27 DUDX -2644.58 885.166 174871 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 2041.6435 4710.0705 4835.6115 753.1366 -49.0107 -898.1413 0.0000 37632.1125 0.0000 49025.4226 0.0000 49025.4226 49025.4226 0.0000 LINE MINIMIZER BRACKET: DX 1.70681e-05 5.70339e-06 DU -0.0225766 0.00249439 DUDX -2644.58 1.64785 885.166 LINE MINIMIZER REDUCING GRADIENT FROM 36114.9 TO 36.1149 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 2072.0104 4694.1642 4928.8311 757.9732 -48.9912 -898.7843 0.0000 37629.0289 0.0000 49134.2322 0.0000 49134.2322 49134.2322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129208 DU 0 108.81 DUDX -36114.9 -36114.9 205079 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 2043.7127 4706.6287 4834.9457 752.9292 -49.0079 -899.0018 0.0000 37631.6479 0.0000 49021.8546 0.0000 49021.8546 49021.8546 0.0000 LINE MINIMIZER BRACKET: DX 0.0001939 0.00109818 DU -3.56792 112.378 DUDX -36114.9 -593.061 205079 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 2045.2740 4704.8451 4836.8213 752.9563 -49.0063 -899.3699 0.0000 37631.3850 0.0000 49022.9055 0.0000 49022.9055 49022.9055 0.0000 LINE MINIMIZER BRACKET: DX 0.0001939 0.000109818 DU -3.56792 1.05086 DUDX -36114.9 -593.061 19758.1 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 2043.8562 4706.4450 4835.0595 752.9272 -49.0078 -899.0425 0.0000 37631.6216 0.0000 49021.8592 0.0000 49021.8592 49021.8592 0.0000 LINE MINIMIZER BRACKET: DX 0.0001939 1.09818e-05 DU -3.56792 0.00457117 DUDX -36114.9 -593.061 1435.01 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 2043.7546 4706.5746 4834.9775 752.9285 -49.0079 -899.0138 0.0000 37631.6402 0.0000 49021.8537 0.0000 49021.8537 49021.8537 0.0000 LINE MINIMIZER BRACKET: DX 3.22639e-06 7.75538e-06 DU -0.000987857 0.00555903 DUDX -593.061 2.60703 1435.01 LINE MINIMIZER REDUCING GRADIENT FROM 59502.6 TO 59.5026 PRESSURE: 530 0 0 0 0 0 0 0 0 0 GPRESSURE: 530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 530 2049.3570 4688.8711 4900.9906 754.0417 -48.9499 -898.5724 0.0000 37628.4393 0.0000 49074.1774 0.0000 49074.1774 49074.1774 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000842189 DU 0 52.3238 DUDX -59502.6 -59502.6 185312 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 2042.7792 4701.3584 4836.6663 752.5133 -48.9941 -899.6397 0.0000 37630.8546 0.0000 49015.5380 0.0000 49015.5380 49015.5380 0.0000 LINE MINIMIZER BRACKET: DX 0.000206002 0.000636187 DU -6.31567 58.6394 DUDX -59502.6 -1283.22 185312 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 2042.7835 4699.8647 4839.0377 752.4725 -48.9898 -899.7368 0.0000 37630.6124 0.0000 49016.0442 0.0000 49016.0442 49016.0442 0.0000 LINE MINIMIZER BRACKET: DX 0.000206002 6.36187e-05 DU -6.31567 0.506243 DUDX -59502.6 -1283.22 17223.5 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 2042.7731 4701.2065 4836.8635 752.5073 -48.9937 -899.6514 0.0000 37630.8304 0.0000 49015.5357 0.0000 49015.5357 49015.5357 0.0000 LINE MINIMIZER BRACKET: DX 6.36187e-06 5.72568e-05 DU -0.00230025 0.508544 DUDX -1283.22 560.261 17223.5 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 2042.7748 4701.2526 4836.8026 752.5091 -48.9938 -899.6479 0.0000 37630.8377 0.0000 49015.5351 0.0000 49015.5351 49015.5351 0.0000 LINE MINIMIZER BRACKET: DX 4.42859e-06 1.93328e-06 DU -0.00285266 0.000552416 DUDX -1283.22 -0.1259 560.261 LINE MINIMIZER REDUCING GRADIENT FROM 117124 TO 117.124 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 2044.0488 4678.8348 4865.9379 762.5171 -48.9826 -886.4618 0.0000 37627.5409 0.0000 49043.4351 0.0000 49043.4351 49043.4351 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000554312 DU 0 27.9 DUDX -117124 -117124 204998 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 2041.0879 4692.6045 4831.1285 755.1767 -48.9903 -895.9664 0.0000 37629.6815 0.0000 49004.7223 0.0000 49004.7223 49004.7223 0.0000 LINE MINIMIZER BRACKET: DX 0.000193851 0.000360461 DU -10.8128 38.7129 DUDX -117124 4184.01 204998 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 2041.1539 4693.4310 4830.8743 754.8678 -48.9907 -896.3784 0.0000 37629.7970 0.0000 49004.7549 0.0000 49004.7549 49004.7549 0.0000 LINE MINIMIZER BRACKET: DX 1.93851e-05 0.000360461 DU -0.0325941 38.7129 DUDX -7558.51 4184.01 204998 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 2041.1088 4692.8983 4831.0175 755.0654 -48.9905 -896.1145 0.0000 37629.7227 0.0000 49004.7078 0.0000 49004.7078 49004.7078 0.0000 LINE MINIMIZER BRACKET: DX 1.2471e-05 6.91405e-06 DU -0.0470333 0.0144392 DUDX -7558.51 6.37482 4184.01 LINE MINIMIZER REDUCING GRADIENT FROM 165801 TO 165.801 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 2031.6839 4677.4769 4874.3310 753.0299 -48.9260 -908.0457 0.0000 37626.4019 0.0000 49005.9518 0.0000 49005.9518 49005.9518 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000388479 DU 0 1.24399 DUDX -165801 -165801 167830 PRESSURE: 540 0 0 0 0 0 0 0 0 0 GPRESSURE: 540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 540 2034.7274 4684.6333 4839.8122 753.3301 -48.9595 -902.5680 0.0000 37628.0903 0.0000 48989.0658 0.0000 48989.0658 48989.0658 0.0000 LINE MINIMIZER BRACKET: DX 0.000190559 0.00019792 DU -15.642 16.886 DUDX -165801 1122.79 167830 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 2035.2134 4685.3995 4837.8336 753.4395 -48.9626 -901.9748 0.0000 37628.2533 0.0000 48989.2019 0.0000 48989.2019 48989.2019 0.0000 LINE MINIMIZER BRACKET: DX 1.90559e-05 0.00019792 DU -0.136108 16.886 DUDX -15410.4 1122.79 167830 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 2034.7745 4684.7093 4839.6034 753.3404 -48.9598 -902.5092 0.0000 37628.1067 0.0000 48989.0653 0.0000 48989.0653 48989.0653 0.0000 LINE MINIMIZER BRACKET: DX 1.71503e-05 1.90559e-06 DU -0.136596 0.000487983 DUDX -15410.4 -528.42 1122.79 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 2034.7586 4684.6837 4839.6734 753.3369 -48.9597 -902.5290 0.0000 37628.1012 0.0000 48989.0652 0.0000 48989.0652 48989.0652 0.0000 LINE MINIMIZER BRACKET: DX 6.41781e-07 1.26381e-06 DU -0.000157652 0.000645635 DUDX -528.42 27.7424 1122.79 LINE MINIMIZER REDUCING GRADIENT FROM 170471 TO 170.471 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 2036.7169 4663.0997 4842.2520 762.7610 -48.9295 -907.9158 0.0000 37624.6726 0.0000 48972.6569 0.0000 48972.6569 48972.6569 0.0000 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 2048.8703 4646.9336 4907.6377 775.8143 -48.8948 -909.7415 0.0000 37621.2714 0.0000 49041.8909 0.0000 49041.8909 49041.8909 0.0000 LINE MINIMIZER BRACKET: DX 0.000374995 0.000374995 DU -16.4083 69.2341 DUDX -170471 76188.4 287965 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 2035.0120 4669.3819 4833.9767 759.3479 -48.9395 -906.5825 0.0000 37625.7586 0.0000 48967.9550 0.0000 48967.9550 48967.9550 0.0000 LINE MINIMIZER BRACKET: DX 0.000255897 0.000119098 DU -21.1102 4.7019 DUDX -170471 2164.78 76188.4 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 2034.7783 4670.8021 4833.0637 758.6640 -48.9417 -906.2497 0.0000 37625.9923 0.0000 48968.1090 0.0000 48968.1090 48968.1090 0.0000 LINE MINIMIZER BRACKET: DX 2.55897e-05 0.000119098 DU -0.153991 4.7019 DUDX -14227.7 2164.78 76188.4 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 2034.9784 4669.5683 4833.8379 759.2564 -48.9398 -906.5394 0.0000 37625.7895 0.0000 48967.9513 0.0000 48967.9513 48967.9513 0.0000 LINE MINIMIZER BRACKET: DX 2.22047e-05 3.38506e-06 DU -0.157682 0.00369198 DUDX -14227.7 6.6544 2164.78 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 274248 TO 274.248 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 2029.2263 4674.8350 4983.5046 751.0477 -48.8859 -916.9552 0.0000 37625.7325 0.0000 49098.5050 0.0000 49098.5050 49098.5050 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000328949 DU 0 130.554 DUDX -274248 -274248 1.00457e+06 PRESSURE: 550 0 0 0 0 0 0 0 0 0 GPRESSURE: 550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 550 2032.5799 4670.7249 4831.8879 756.3671 -48.9287 -909.5402 0.0000 37625.7773 0.0000 48958.8682 0.0000 48958.8682 48958.8682 0.0000 LINE MINIMIZER BRACKET: DX 6.72102e-05 0.000261738 DU -9.08304 139.637 DUDX -274248 4871.61 1.00457e+06 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 2032.7915 4670.6110 4831.3133 756.6285 -48.9298 -909.2616 0.0000 37625.7785 0.0000 48958.9313 0.0000 48958.9313 48958.9313 0.0000 LINE MINIMIZER BRACKET: DX 6.72102e-06 0.000261738 DU -0.0630556 139.637 DUDX -23621.8 4871.61 1.00457e+06 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 2032.6156 4670.7055 4831.7774 756.4113 -48.9289 -909.4929 0.0000 37625.7774 0.0000 48958.8654 0.0000 48958.8654 48958.8654 0.0000 LINE MINIMIZER BRACKET: DX 5.57245e-06 1.14857e-06 DU -0.0659252 0.00286958 DUDX -23621.8 -8.51001 4871.61 LINE MINIMIZER REDUCING GRADIENT FROM 62152.7 TO 62.1527 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 2069.2413 4690.4335 5059.9277 781.2108 -48.9522 -895.1940 0.0000 37625.3388 0.0000 49282.0060 0.0000 49282.0060 49282.0060 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152815 DU 0 323.141 DUDX -62152.7 -62152.7 485908 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 2030.0168 4670.6892 4828.5164 756.7777 -48.9316 -909.3878 0.0000 37625.7267 0.0000 48953.4073 0.0000 48953.4073 48953.4073 0.0000 LINE MINIMIZER BRACKET: DX 0.000173565 0.00135459 DU -5.45809 328.599 DUDX -62152.7 -653.293 485908 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 2029.1904 4671.0802 4831.1044 757.5002 -48.9337 -909.0397 0.0000 37625.6872 0.0000 48956.5890 0.0000 48956.5890 48956.5890 0.0000 LINE MINIMIZER BRACKET: DX 0.000173565 0.000135459 DU -5.45809 3.18175 DUDX -62152.7 -653.293 47672.3 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 2029.8867 4670.7124 4828.5719 756.8327 -48.9318 -909.3635 0.0000 37625.7227 0.0000 48953.4311 0.0000 48953.4311 48953.4311 0.0000 LINE MINIMIZER BRACKET: DX 0.000173565 1.35459e-05 DU -5.45809 0.0238017 DUDX -62152.7 -653.293 4167.63 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 2029.9985 4670.6921 4828.5213 756.7850 -48.9316 -909.3847 0.0000 37625.7261 0.0000 48953.4067 0.0000 48953.4067 48953.4067 0.0000 LINE MINIMIZER BRACKET: DX 1.83567e-06 1.17102e-05 DU -0.000629187 0.0244309 DUDX -653.293 -0.15044 4167.63 LINE MINIMIZER REDUCING GRADIENT FROM 46131.4 TO 46.1314 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 2112.0878 4702.4631 5130.4695 788.8211 -48.9709 -905.6702 0.0000 37624.8924 0.0000 49404.0930 0.0000 49404.0930 49404.0930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021019 DU 0 450.686 DUDX -46131.4 -46131.4 465571 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 2025.9848 4670.1100 4830.3807 758.0056 -48.9356 -911.9097 0.0000 37625.6418 0.0000 48949.2777 0.0000 48949.2777 48949.2777 0.0000 LINE MINIMIZER BRACKET: DX 0.00021019 0.00189171 DU -4.12891 454.815 DUDX -46131.4 6889.15 465571 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 560 2026.3532 4670.1383 4829.7697 757.8224 -48.9351 -911.6174 0.0000 37625.6527 0.0000 48949.1838 0.0000 48949.1838 48949.1838 0.0000 LINE MINIMIZER BRACKET: DX 0.000182903 2.72876e-05 DU -4.2228 0.0938962 DUDX -46131.4 -8.28997 6889.15 LINE MINIMIZER REDUCING GRADIENT FROM 35621.3 TO 35.6213 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 2098.9245 4735.6464 5070.5986 804.4550 -48.9152 -917.9902 0.0000 37624.3939 0.0000 49367.1130 0.0000 49367.1130 49367.1130 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00263433 DU 0 417.929 DUDX -35621.3 -35621.3 352363 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 2022.2223 4671.4533 4828.7241 760.4938 -48.9329 -914.5846 0.0000 37625.5254 0.0000 48944.9014 0.0000 48944.9014 48944.9014 0.0000 LINE MINIMIZER BRACKET: DX 0.000263433 0.00237089 DU -4.2824 422.212 DUDX -35621.3 3132.7 352363 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 2022.5209 4671.2693 4828.5792 760.2069 -48.9331 -914.3113 0.0000 37625.5381 0.0000 48944.8700 0.0000 48944.8700 48944.8700 0.0000 LINE MINIMIZER BRACKET: DX 0.000237089 2.63433e-05 DU -4.31388 0.0314786 DUDX -35621.3 -748.932 3132.7 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 2022.4614 4671.3038 4828.6028 760.2619 -48.9330 -914.3644 0.0000 37625.5356 0.0000 48944.8681 0.0000 48944.8681 48944.8681 0.0000 LINE MINIMIZER BRACKET: DX 5.07474e-06 2.12685e-05 DU -0.00187742 0.0333561 DUDX -748.932 -1.27634 3132.7 LINE MINIMIZER REDUCING GRADIENT FROM 28365.3 TO 28.3653 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 2032.1198 4697.6958 4956.1506 787.3461 -48.9290 -933.5717 0.0000 37624.4802 0.0000 49115.2919 0.0000 49115.2919 49115.2919 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00190184 DU 0 170.424 DUDX -28365.3 -28365.3 202724 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 2019.1530 4671.7959 4829.8302 762.4378 -48.9324 -917.9386 0.0000 37625.4084 0.0000 48941.7544 0.0000 48941.7544 48941.7544 0.0000 LINE MINIMIZER BRACKET: DX 0.000228634 0.00167321 DU -3.11374 173.537 DUDX -28365.3 1049.4 202724 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 2019.4285 4671.7141 4829.5229 762.2066 -48.9325 -917.5971 0.0000 37625.4211 0.0000 48941.7637 0.0000 48941.7637 48941.7637 0.0000 LINE MINIMIZER BRACKET: DX 2.28634e-05 0.00167321 DU -0.00935542 173.537 DUDX -1871.03 1049.4 202724 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 2019.2507 4671.7657 4829.7150 762.3543 -48.9324 -917.8162 0.0000 37625.4130 0.0000 48941.7500 0.0000 48941.7500 48941.7500 0.0000 LINE MINIMIZER BRACKET: DX 1.46387e-05 8.22469e-06 DU -0.0137133 0.00435792 DUDX -1871.03 -0.626058 1049.4 LINE MINIMIZER REDUCING GRADIENT FROM 32635.9 TO 32.6359 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 2041.2206 4704.2488 4992.5418 804.0731 -49.0305 -928.8393 0.0000 37623.9973 0.0000 49188.2116 0.0000 49188.2116 49188.2116 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174424 DU 0 246.462 DUDX -32635.9 -32635.9 301027 PRESSURE: 570 0 0 0 0 0 0 0 0 0 GPRESSURE: 570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 570 2016.7425 4672.0706 4829.0972 765.4783 -48.9421 -920.3763 0.0000 37625.2707 0.0000 48939.3409 0.0000 48939.3409 48939.3409 0.0000 LINE MINIMIZER BRACKET: DX 0.000174424 0.00156982 DU -2.40906 248.871 DUDX -32635.9 4828.76 301027 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 2017.0081 4671.9950 4828.9378 765.0595 -48.9408 -920.0627 0.0000 37625.2891 0.0000 48939.2859 0.0000 48939.2859 48939.2859 0.0000 LINE MINIMIZER BRACKET: DX 0.000151832 2.25923e-05 DU -2.46408 0.0550176 DUDX -32635.9 37.6747 4828.76 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 2017.1965 4671.9502 4828.8702 764.7803 -48.9400 -919.8490 0.0000 37625.3015 0.0000 48939.3098 0.0000 48939.3098 48939.3098 0.0000 LINE MINIMIZER BRACKET: DX 1.51832e-05 2.25923e-05 DU -0.0239246 0.0550176 DUDX -3192.29 37.6747 4828.76 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 2017.0266 4671.9903 4828.9296 765.0315 -48.9407 -920.0414 0.0000 37625.2903 0.0000 48939.2861 0.0000 48939.2861 48939.2861 0.0000 LINE MINIMIZER BRACKET: DX 1.51832e-06 2.25923e-05 DU -0.00017106 0.0550176 DUDX -284.955 37.6747 4828.76 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 2017.0104 4671.9944 4828.9367 765.0560 -48.9408 -920.0600 0.0000 37625.2893 0.0000 48939.2859 0.0000 48939.2859 48939.2859 0.0000 LINE MINIMIZER BRACKET: DX 1.32807e-06 1.90245e-07 DU -0.000176611 5.5511e-06 DUDX -284.955 -2.74613 37.6747 LINE MINIMIZER REDUCING GRADIENT FROM 28137.7 TO 28.1377 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 2035.2351 4690.2744 4995.9574 785.2139 -48.9630 -942.5858 0.0000 37623.7854 0.0000 49138.9173 0.0000 49138.9173 49138.9173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174075 DU 0 199.631 DUDX -28137.7 -28137.7 250481 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 2015.1867 4671.7578 4831.1693 766.1936 -48.9431 -923.5675 0.0000 37625.1383 0.0000 48936.9351 0.0000 48936.9351 48936.9351 0.0000 LINE MINIMIZER BRACKET: DX 0.000174075 0.00156667 DU -2.35086 201.982 DUDX -28137.7 1134.28 250481 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 2015.3326 4671.7610 4830.7957 766.0708 -48.9429 -923.2297 0.0000 37625.1534 0.0000 48936.9408 0.0000 48936.9408 48936.9408 0.0000 LINE MINIMIZER BRACKET: DX 1.74075e-05 0.00156667 DU -0.00577045 201.982 DUDX -1794.28 1134.28 250481 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 2015.2422 4671.7585 4831.0208 766.1458 -48.9430 -923.4371 0.0000 37625.1442 0.0000 48936.9313 0.0000 48936.9313 48936.9313 0.0000 LINE MINIMIZER BRACKET: DX 1.06721e-05 6.73534e-06 DU -0.00955346 0.00378302 DUDX -1794.28 1.13011 1134.28 LINE MINIMIZER REDUCING GRADIENT FROM 25423.8 TO 25.4238 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 2057.0471 4662.3893 4932.8448 794.7307 -49.0161 -929.0413 0.0000 37623.2679 0.0000 49092.2224 0.0000 49092.2224 49092.2224 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00196106 DU 0 155.291 DUDX -25423.8 -25423.8 179608 PRESSURE: 580 0 0 0 0 0 0 0 0 0 GPRESSURE: 580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 580 2015.9542 4668.0537 4830.3938 768.6538 -48.9518 -925.0015 0.0000 37624.9154 0.0000 48934.0176 0.0000 48934.0176 48934.0176 0.0000 LINE MINIMIZER BRACKET: DX 0.000238299 0.00172276 DU -2.91369 158.205 DUDX -25423.8 897.933 179608 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 2015.8285 4668.3925 4830.2842 768.3907 -48.9509 -924.8560 0.0000 37624.9383 0.0000 48934.0273 0.0000 48934.0273 48934.0273 0.0000 LINE MINIMIZER BRACKET: DX 2.38299e-05 0.00172276 DU -0.0097361 158.205 DUDX -1715 897.933 179608 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 2015.9097 4668.1693 4830.3519 768.5631 -48.9515 -924.9518 0.0000 37624.9233 0.0000 48934.0139 0.0000 48934.0139 48934.0139 0.0000 LINE MINIMIZER BRACKET: DX 1.5641e-05 8.18894e-06 DU -0.0134189 0.00368281 DUDX -1715 0.500764 897.933 LINE MINIMIZER REDUCING GRADIENT FROM 31267.5 TO 31.2675 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 2038.6915 4658.6327 4925.2990 781.9144 -48.9759 -940.7785 0.0000 37623.0698 0.0000 49037.8530 0.0000 49037.8530 49037.8530 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014285 DU 0 103.839 DUDX -31267.5 -31267.5 176484 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 2015.9772 4664.3876 4833.1317 769.7031 -48.9552 -928.2494 0.0000 37624.6441 0.0000 48930.6391 0.0000 48930.6391 48930.6391 0.0000 LINE MINIMIZER BRACKET: DX 0.000214825 0.00121368 DU -3.37483 107.214 DUDX -31267.5 -116.399 176484 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 2016.5415 4662.6188 4836.4925 770.4818 -48.9572 -929.9658 0.0000 37624.4863 0.0000 48931.6978 0.0000 48931.6978 48931.6978 0.0000 LINE MINIMIZER BRACKET: DX 0.000214825 0.000121368 DU -3.37483 1.05874 DUDX -31267.5 -116.399 17573.4 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 2016.0165 4664.1987 4833.4094 769.7766 -48.9554 -928.4258 0.0000 37624.6282 0.0000 48930.6483 0.0000 48930.6483 48930.6483 0.0000 LINE MINIMIZER BRACKET: DX 0.000214825 1.21368e-05 DU -3.37483 0.00923169 DUDX -31267.5 -116.399 1649.87 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 2015.9809 4664.3685 4833.1589 769.7104 -48.9552 -928.2671 0.0000 37624.6424 0.0000 48930.6390 0.0000 48930.6390 48930.6390 0.0000 LINE MINIMIZER BRACKET: DX 1.21368e-06 1.09231e-05 DU -8.91665e-05 0.00932086 DUDX -116.399 60.1986 1649.87 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 2015.9801 4664.3728 4833.1528 769.7088 -48.9552 -928.2631 0.0000 37624.6428 0.0000 48930.6390 0.0000 48930.6390 48930.6390 0.0000 LINE MINIMIZER BRACKET: DX 2.73298e-07 1.09231e-05 DU -3.27962e-05 0.00932086 DUDX 20.4314 60.1986 1649.87 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 2015.9809 4664.3685 4833.1589 769.7104 -48.9552 -928.2671 0.0000 37624.6424 0.0000 48930.6390 0.0000 48930.6390 48930.6390 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 31335.4 TO 31.3354 PRESSURE: 590 0 0 0 0 0 0 0 0 0 GPRESSURE: 590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 590 2034.5190 4652.3462 4894.4036 789.8618 -48.9199 -934.6972 0.0000 37622.6955 0.0000 49010.2091 0.0000 49010.2091 49010.2091 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133619 DU 0 79.5701 DUDX -31335.4 -31335.4 148804 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 2016.2498 4659.9628 4833.5829 772.4820 -48.9491 -930.5489 0.0000 37624.3063 0.0000 48927.0857 0.0000 48927.0857 48927.0857 0.0000 LINE MINIMIZER BRACKET: DX 0.000230345 0.00110584 DU -3.55324 83.1234 DUDX -31335.4 434.201 148804 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 2016.1682 4660.3597 4833.3454 772.1916 -48.9497 -930.3429 0.0000 37624.3399 0.0000 48927.1122 0.0000 48927.1122 48927.1122 0.0000 LINE MINIMIZER BRACKET: DX 2.30345e-05 0.00110584 DU -0.0264283 83.1234 DUDX -2729.27 434.201 148804 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 2016.2379 4660.0167 4833.5478 772.4420 -48.9492 -930.5210 0.0000 37624.3109 0.0000 48927.0850 0.0000 48927.0850 48927.0850 0.0000 LINE MINIMIZER BRACKET: DX 1.98725e-05 3.16199e-06 DU -0.0271118 0.000683485 DUDX -2729.27 0.123776 434.201 LINE MINIMIZER REDUCING GRADIENT FROM 33230.3 TO 33.2303 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 2028.7110 4663.9423 4882.6855 792.3928 -48.8637 -945.1620 0.0000 37622.2430 0.0000 48995.9489 0.0000 48995.9489 48995.9489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012438 DU 0 68.8638 DUDX -33230.3 -33230.3 144801 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 2015.2659 4658.1066 4833.3762 775.4568 -48.9332 -934.0206 0.0000 37623.9223 0.0000 48923.1741 0.0000 48923.1741 48923.1741 0.0000 LINE MINIMIZER BRACKET: DX 0.000233261 0.00101054 DU -3.91092 72.7747 DUDX -33230.3 -266.75 144801 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 2015.3167 4657.6589 4834.6303 776.8665 -48.9262 -935.4285 0.0000 37623.7541 0.0000 48923.8717 0.0000 48923.8717 48923.8717 0.0000 LINE MINIMIZER BRACKET: DX 0.000233261 0.000101054 DU -3.91092 0.697596 DUDX -33230.3 -266.75 14080.6 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 2015.2582 4658.0515 4833.4654 775.5950 -48.9325 -934.1643 0.0000 37623.9055 0.0000 48923.1786 0.0000 48923.1786 48923.1786 0.0000 LINE MINIMIZER BRACKET: DX 0.000233261 1.01054e-05 DU -3.91092 0.00450411 DUDX -33230.3 -266.75 1166.16 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 2015.2643 4658.0961 4833.3923 775.4826 -48.9331 -934.0476 0.0000 37623.9192 0.0000 48923.1739 0.0000 48923.1739 48923.1739 0.0000 LINE MINIMIZER BRACKET: DX 1.89176e-06 8.21365e-06 DU -0.00027763 0.00478174 DUDX -266.75 1.46334 1166.16 LINE MINIMIZER REDUCING GRADIENT FROM 28994.6 TO 28.9946 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 2031.6882 4665.1341 4928.8619 799.8210 -48.8456 -942.5517 0.0000 37621.5594 0.0000 49055.6674 0.0000 49055.6674 49055.6674 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147308 DU 0 132.494 DUDX -28994.6 -28994.6 210306 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0331625 s/step 0.383825 days/ns 90.7305 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 2014.5332 4657.1590 4832.2691 777.7020 -48.9224 -935.8504 0.0000 37623.6309 0.0000 48920.5216 0.0000 48920.5216 48920.5216 0.0000 LINE MINIMIZER BRACKET: DX 0.000179553 0.00129353 DU -2.6523 135.146 DUDX -28994.6 -490.069 210306 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 2014.4736 4656.7947 4833.6129 779.4270 -48.9147 -937.0182 0.0000 37623.4231 0.0000 48921.7984 0.0000 48921.7984 48921.7984 0.0000 LINE MINIMIZER BRACKET: DX 0.000179553 0.000129353 DU -2.6523 1.27687 DUDX -28994.6 -490.069 20263 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 2014.5097 4657.1109 4832.3218 777.8698 -48.9216 -935.9721 0.0000 37623.6101 0.0000 48920.5285 0.0000 48920.5285 48920.5285 0.0000 LINE MINIMIZER BRACKET: DX 0.000179553 1.29353e-05 DU -2.6523 0.00695688 DUDX -28994.6 -490.069 1577.26 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 2014.5273 4657.1473 4832.2800 777.7419 -48.9222 -935.8795 0.0000 37623.6259 0.0000 48920.5208 0.0000 48920.5208 48920.5208 0.0000 LINE MINIMIZER BRACKET: DX 3.08358e-06 9.85168e-06 DU -0.00079547 0.00775235 DUDX -490.069 2.58422 1577.26 LINE MINIMIZER REDUCING GRADIENT FROM 31335.4 TO 31.3354 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 2028.1773 4656.0218 4917.3371 808.3717 -48.8733 -934.6210 0.0000 37620.9972 0.0000 49047.4108 0.0000 49047.4108 49047.4108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143945 DU 0 126.89 DUDX -31335.4 -31335.4 212027 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 2013.0996 4655.0021 4831.2336 780.8656 -48.9158 -937.1075 0.0000 37623.2801 0.0000 48917.4576 0.0000 48917.4576 48917.4576 0.0000 LINE MINIMIZER BRACKET: DX 0.000188747 0.0012507 DU -3.06314 129.953 DUDX -31335.4 -1032.51 212027 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 2012.6847 4653.9160 4832.4741 783.0798 -48.9116 -937.6942 0.0000 37623.0512 0.0000 48918.6000 0.0000 48918.6000 48918.6000 0.0000 LINE MINIMIZER BRACKET: DX 0.000188747 0.00012507 DU -3.06314 1.1424 DUDX -31335.4 -1032.51 19339.5 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 2013.0390 4654.8815 4831.2876 781.0818 -48.9154 -937.1744 0.0000 37623.2572 0.0000 48917.4574 0.0000 48917.4574 48917.4574 0.0000 LINE MINIMIZER BRACKET: DX 1.2507e-05 0.000112563 DU -0.000218992 1.14262 DUDX -1032.51 994.244 19339.5 LINE MINIMIZER REDUCING GRADIENT FROM 26706.6 TO 26.7066 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 2027.1341 4643.2085 4958.9172 794.5524 -48.7894 -940.5395 0.0000 37620.1925 0.0000 49054.6757 0.0000 49054.6757 49054.6757 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178133 DU 0 137.218 DUDX -26706.6 -26706.6 184028 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 2011.4733 4651.2906 4834.3451 781.9791 -48.8994 -938.7865 0.0000 37622.8615 0.0000 48914.2636 0.0000 48914.2636 48914.2636 0.0000 LINE MINIMIZER BRACKET: DX 0.000229296 0.00155204 DU -3.19376 140.412 DUDX -26706.6 -1035.48 184028 PRESSURE: 610 0 0 0 0 0 0 0 0 0 GPRESSURE: 610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 610 2010.9778 4649.2133 4838.5435 782.7213 -48.8885 -939.6833 0.0000 37622.5938 0.0000 48915.4778 0.0000 48915.4778 48915.4778 0.0000 LINE MINIMIZER BRACKET: DX 0.000229296 0.000155204 DU -3.19376 1.21418 DUDX -26706.6 -1035.48 16727.9 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 2011.4033 4651.0701 4834.6864 782.0484 -48.8983 -938.8833 0.0000 37622.8347 0.0000 48914.2612 0.0000 48914.2612 48914.2612 0.0000 LINE MINIMIZER BRACKET: DX 1.55204e-05 0.000139683 DU -0.00239963 1.21658 DUDX -1035.48 727.589 16727.9 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 2011.4316 4651.1607 4834.5436 782.0197 -48.8988 -938.8436 0.0000 37622.8457 0.0000 48914.2589 0.0000 48914.2589 48914.2589 0.0000 LINE MINIMIZER BRACKET: DX 9.1202e-06 6.40015e-06 DU -0.00478377 0.00238415 DUDX -1035.48 0.146356 727.589 LINE MINIMIZER REDUCING GRADIENT FROM 43479.7 TO 43.4797 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 2055.8786 4610.4718 4921.0157 810.8405 -48.8276 -916.3161 0.0000 37619.4223 0.0000 49052.4852 0.0000 49052.4852 49052.4852 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121137 DU 0 138.226 DUDX -43479.7 -43479.7 263451 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 2013.8604 4643.4822 4831.6247 785.0688 -48.8891 -936.7267 0.0000 37622.3716 0.0000 48910.7919 0.0000 48910.7919 48910.7919 0.0000 LINE MINIMIZER BRACKET: DX 0.000167114 0.00104425 DU -3.46695 141.693 DUDX -43479.7 1829.26 263451 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 2013.5642 4644.2205 4831.6872 784.7500 -48.8901 -936.9520 0.0000 37622.4191 0.0000 48910.7989 0.0000 48910.7989 48910.7989 0.0000 LINE MINIMIZER BRACKET: DX 1.67114e-05 0.00104425 DU -0.00700204 141.693 DUDX -2658.76 1829.26 263451 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 2013.7385 4643.7817 4831.6441 784.9387 -48.8895 -936.8187 0.0000 37622.3910 0.0000 48910.7858 0.0000 48910.7858 48910.7858 0.0000 LINE MINIMIZER BRACKET: DX 9.91289e-06 6.79847e-06 DU -0.0131301 0.00612803 DUDX -2658.76 4.6098 1829.26 LINE MINIMIZER REDUCING GRADIENT FROM 36066.4 TO 36.0664 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 2062.0273 4595.5785 4919.9343 796.6058 -48.7914 -943.6921 0.0000 37618.9099 0.0000 49000.5722 0.0000 49000.5722 49000.5722 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137541 DU 0 89.7864 DUDX -36066.4 -36066.4 164519 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 2018.2663 4632.9481 4835.5867 786.0227 -48.8722 -939.2753 0.0000 37621.7694 0.0000 48906.4457 0.0000 48906.4457 48906.4457 0.0000 LINE MINIMIZER BRACKET: DX 0.000244735 0.00113067 DU -4.34003 94.1265 DUDX -36066.4 536.337 164519 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 2017.7344 4633.9877 4834.9565 785.8948 -48.8739 -939.0537 0.0000 37621.8315 0.0000 48906.4772 0.0000 48906.4772 48906.4772 0.0000 LINE MINIMIZER BRACKET: DX 2.44735e-05 0.00113067 DU -0.0314812 94.1265 DUDX -3106.54 536.337 164519 PRESSURE: 620 0 0 0 0 0 0 0 0 0 GPRESSURE: 620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 620 2018.1870 4633.1004 4835.4907 786.0036 -48.8724 -939.2430 0.0000 37621.7786 0.0000 48906.4449 0.0000 48906.4449 48906.4449 0.0000 LINE MINIMIZER BRACKET: DX 2.08727e-05 3.60076e-06 DU -0.0323691 0.000887904 DUDX -3106.54 0.611111 536.337 LINE MINIMIZER REDUCING GRADIENT FROM 33026.8 TO 33.0268 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 2065.2927 4611.4928 4889.4929 799.3741 -48.8607 -947.2179 0.0000 37618.2824 0.0000 48987.8563 0.0000 48987.8563 48987.8563 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014103 DU 0 81.4115 DUDX -33026.8 -33026.8 147929 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 2022.8476 4627.2771 4834.2403 787.7352 -48.8704 -942.1548 0.0000 37621.1401 0.0000 48902.2150 0.0000 48902.2150 48902.2150 0.0000 LINE MINIMIZER BRACKET: DX 0.000256617 0.00115368 DU -4.22981 85.6413 DUDX -33026.8 65.1358 147929 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 2022.3036 4627.8217 4834.1424 787.5479 -48.8706 -941.8929 0.0000 37621.2040 0.0000 48902.2559 0.0000 48902.2559 48902.2559 0.0000 LINE MINIMIZER BRACKET: DX 2.56617e-05 0.00115368 DU -0.0408488 85.6413 DUDX -3244.83 65.1358 147929 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 2022.7924 4627.3312 4834.2282 787.7163 -48.8704 -942.1289 0.0000 37621.1465 0.0000 48902.2154 0.0000 48902.2154 48902.2154 0.0000 LINE MINIMIZER BRACKET: DX 2.56617e-06 0.00115368 DU -0.000328266 85.6413 DUDX -265.859 65.1358 147929 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 2022.8383 4627.2862 4834.2382 787.7320 -48.8704 -942.1504 0.0000 37621.1412 0.0000 48902.2151 0.0000 48902.2151 48902.2151 0.0000 LINE MINIMIZER BRACKET: DX 4.32905e-07 0.00115368 DU -3.53683e-05 85.6413 DUDX 9.29808 65.1358 147929 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 2022.8476 4627.2771 4834.2403 787.7352 -48.8704 -942.1548 0.0000 37621.1401 0.0000 48902.2150 0.0000 48902.2150 48902.2150 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 40830.8 TO 40.8308 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 2049.8306 4627.2978 4929.1292 796.9476 -48.7760 -953.1241 0.0000 37617.6438 0.0000 49018.9489 0.0000 49018.9489 49018.9489 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108365 DU 0 116.734 DUDX -40830.8 -40830.8 263675 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 2024.2036 4626.0231 4833.2292 788.2196 -48.8576 -944.5303 0.0000 37620.6578 0.0000 48898.9454 0.0000 48898.9454 48898.9454 0.0000 LINE MINIMIZER BRACKET: DX 0.000148923 0.000934724 DU -3.26961 120.003 DUDX -40830.8 -2741.81 263675 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 2025.4364 4625.4445 4834.6957 788.6419 -48.8495 -945.8751 0.0000 37620.3554 0.0000 48899.8492 0.0000 48899.8492 48899.8492 0.0000 LINE MINIMIZER BRACKET: DX 0.000148923 9.34724e-05 DU -3.26961 0.903771 DUDX -40830.8 -2741.81 22207.7 PRESSURE: 630 0 0 0 0 0 0 0 0 0 GPRESSURE: 630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 630 2024.3253 4625.9514 4833.3095 788.2617 -48.8567 -944.6844 0.0000 37620.6244 0.0000 48898.9312 0.0000 48898.9312 48898.9312 0.0000 LINE MINIMIZER BRACKET: DX 1.03251e-05 8.31472e-05 DU -0.0142166 0.917988 DUDX -2741.81 -25.1807 22207.7 LINE MINIMIZER REDUCING GRADIENT FROM 39995.8 TO 39.9958 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 2029.1880 4626.3359 4866.4254 806.2057 -48.7884 -936.3940 0.0000 37617.1124 0.0000 48960.0849 0.0000 48960.0849 48960.0849 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105609 DU 0 61.1537 DUDX -39995.8 -39995.8 161359 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 2022.7036 4624.8128 4828.4697 791.1546 -48.8429 -943.7741 0.0000 37619.9047 0.0000 48894.4285 0.0000 48894.4285 48894.4285 0.0000 LINE MINIMIZER BRACKET: DX 0.000215723 0.000840368 DU -4.50278 65.6565 DUDX -39995.8 -1536.6 161359 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 2022.4340 4624.5397 4828.1084 792.3858 -48.8375 -943.3128 0.0000 37619.6247 0.0000 48894.9422 0.0000 48894.9422 48894.9422 0.0000 LINE MINIMIZER BRACKET: DX 0.000215723 8.40368e-05 DU -4.50278 0.513774 DUDX -39995.8 -1536.6 13798 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 2022.6674 4624.7811 4828.3942 791.2755 -48.8423 -943.7304 0.0000 37619.8766 0.0000 48894.4220 0.0000 48894.4220 48894.4220 0.0000 LINE MINIMIZER BRACKET: DX 8.43962e-06 7.55972e-05 DU -0.00643921 0.520213 DUDX -1536.6 -5.71484 13798 LINE MINIMIZER REDUCING GRADIENT FROM 53823.8 TO 53.8238 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 2009.8720 4627.5615 4868.8531 794.7022 -48.7481 -948.1419 0.0000 37616.4188 0.0000 48920.5177 0.0000 48920.5177 48920.5177 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000756937 DU 0 26.0957 DUDX -53823.8 -53823.8 128223 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 2015.6155 4624.3134 4831.9734 791.7681 -48.8139 -945.7350 0.0000 37618.8199 0.0000 48887.9415 0.0000 48887.9415 48887.9415 0.0000 LINE MINIMIZER BRACKET: DX 0.0002307 0.000526237 DU -6.48055 32.5762 DUDX -53823.8 -1842.81 128223 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 2014.3919 4624.3690 4833.7997 791.9454 -48.8074 -946.1102 0.0000 37618.5792 0.0000 48888.1676 0.0000 48888.1676 48888.1676 0.0000 LINE MINIMIZER BRACKET: DX 0.0002307 5.26237e-05 DU -6.48055 0.226119 DUDX -53823.8 -1842.81 10464.7 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 2015.4227 4624.3179 4832.2227 791.7931 -48.8129 -945.7932 0.0000 37618.7838 0.0000 48887.9341 0.0000 48887.9341 48887.9341 0.0000 LINE MINIMIZER BRACKET: DX 7.8974e-06 4.47263e-05 DU -0.00733776 0.233456 DUDX -1842.81 -6.53689 10464.7 LINE MINIMIZER REDUCING GRADIENT FROM 72835.9 TO 72.8359 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 2015.9030 4619.2963 4854.2138 799.8411 -48.7379 -946.5856 0.0000 37615.3689 0.0000 48909.2995 0.0000 48909.2995 48909.2995 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000544949 DU 0 21.3654 DUDX -72835.9 -72835.9 151044 PRESSURE: 640 0 0 0 0 0 0 0 0 0 GPRESSURE: 640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 640 2013.0027 4621.6994 4830.5953 793.8699 -48.7888 -946.5681 0.0000 37617.6709 0.0000 48881.4813 0.0000 48881.4813 48881.4813 0.0000 LINE MINIMIZER BRACKET: DX 0.000177129 0.00036782 DU -6.45282 27.8182 DUDX -72835.9 10.6794 151044 LINE MINIMIZER REDUCING GRADIENT FROM 71151.3 TO 71.1513 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 2019.1715 4614.8868 4874.4790 794.3983 -48.6731 -961.8954 0.0000 37614.3270 0.0000 48906.6941 0.0000 48906.6941 48906.6941 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000543222 DU 0 25.2128 DUDX -71151.3 -71151.3 157763 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 2013.5113 4619.0659 4833.5330 793.3418 -48.7541 -951.5540 0.0000 37616.6563 0.0000 48875.8002 0.0000 48875.8002 48875.8002 0.0000 LINE MINIMIZER BRACKET: DX 0.000164382 0.000378841 DU -5.6811 30.8939 DUDX -71151.3 1796.79 157763 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 2013.4071 4619.3073 4832.8175 793.3670 -48.7575 -951.0691 0.0000 37616.7578 0.0000 48875.8301 0.0000 48875.8301 48875.8301 0.0000 LINE MINIMIZER BRACKET: DX 1.64382e-05 0.000378841 DU -0.0298791 30.8939 DUDX -5422.36 1796.79 157763 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 2013.4843 4619.1255 4833.3465 793.3475 -48.7549 -951.4337 0.0000 37616.6816 0.0000 48875.7966 0.0000 48875.7966 48875.7966 0.0000 LINE MINIMIZER BRACKET: DX 1.23524e-05 4.08581e-06 DU -0.0334583 0.00357921 DUDX -5422.36 5.42642 1796.79 LINE MINIMIZER REDUCING GRADIENT FROM 99225.8 TO 99.2258 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 2023.3193 4605.7604 4832.4492 795.7446 -48.6912 -961.9327 0.0000 37613.3749 0.0000 48860.0245 0.0000 48860.0245 48860.0245 0.0000 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 2042.1675 4596.4965 4856.9504 799.6237 -48.6250 -969.6338 0.0000 37610.0928 0.0000 48887.0720 0.0000 48887.0720 48887.0720 0.0000 LINE MINIMIZER BRACKET: DX 0.000382422 0.000382422 DU -15.7721 27.0475 DUDX -99225.8 15548.4 125411 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 2021.4419 4607.3497 4831.0213 795.3280 -48.7001 -960.6557 0.0000 37613.8261 0.0000 48859.6112 0.0000 48859.6112 48859.6112 0.0000 LINE MINIMIZER BRACKET: DX 0.000330072 5.23502e-05 DU -16.1854 0.413306 DUDX -99225.8 223.115 15548.4 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 2020.3449 4608.3912 4830.3671 795.0797 -48.7057 -959.8240 0.0000 37614.1108 0.0000 48859.7640 0.0000 48859.7640 48859.7640 0.0000 LINE MINIMIZER BRACKET: DX 3.30072e-05 5.23502e-05 DU -0.152848 0.413306 DUDX -9490.22 223.115 15548.4 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 2021.3292 4607.4525 4830.9473 795.3027 -48.7006 -960.5735 0.0000 37613.8545 0.0000 48859.6121 0.0000 48859.6121 48859.6121 0.0000 LINE MINIMIZER BRACKET: DX 3.30072e-06 5.23502e-05 DU -0.000890309 0.413306 DUDX -746.381 223.115 15548.4 PRESSURE: 650 0 0 0 0 0 0 0 0 0 GPRESSURE: 650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 650 2021.4164 4607.3729 4831.0044 795.3223 -48.7002 -960.6371 0.0000 37613.8325 0.0000 48859.6111 0.0000 48859.6111 48859.6111 0.0000 LINE MINIMIZER BRACKET: DX 2.55359e-06 7.4713e-07 DU -0.000987092 9.67826e-05 DUDX -746.381 3.70146 223.115 LINE MINIMIZER REDUCING GRADIENT FROM 235123 TO 235.123 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 2018.7269 4597.7879 4845.2983 791.7919 -48.6443 -973.6457 0.0000 37610.5969 0.0000 48841.9118 0.0000 48841.9118 48841.9118 0.0000 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 2022.8347 4591.1228 4927.6889 792.0650 -48.5855 -982.9047 0.0000 37607.3853 0.0000 48909.6064 0.0000 48909.6064 48909.6064 0.0000 LINE MINIMIZER BRACKET: DX 0.000252112 0.000252112 DU -17.6993 67.6946 DUDX -235123 98319.7 436394 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 2018.8169 4600.2826 4834.1620 792.4332 -48.6609 -970.2330 0.0000 37611.5383 0.0000 48838.3390 0.0000 48838.3390 48838.3390 0.0000 LINE MINIMIZER BRACKET: DX 0.000178569 7.35432e-05 DU -21.2721 3.57281 DUDX -235123 -1001.32 98319.7 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 2018.7821 4600.0220 4835.0132 792.3546 -48.6593 -970.5886 0.0000 37611.4440 0.0000 48838.3680 0.0000 48838.3680 48838.3680 0.0000 LINE MINIMIZER BRACKET: DX 0.000178569 7.35432e-06 DU -21.2721 0.0289796 DUDX -235123 -1001.32 8884.09 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 2018.8131 4600.2561 4834.2456 792.4251 -48.6608 -970.2692 0.0000 37611.5287 0.0000 48838.3386 0.0000 48838.3386 48838.3386 0.0000 LINE MINIMIZER BRACKET: DX 7.45074e-07 6.60925e-06 DU -0.000393209 0.0293729 DUDX -1001.32 -0.396003 8884.09 LINE MINIMIZER REDUCING GRADIENT FROM 194487 TO 194.487 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 2008.9758 4588.6718 4839.0694 796.0399 -48.6466 -965.5133 0.0000 37608.3261 0.0000 48826.9231 0.0000 48826.9231 48826.9231 0.0000 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 2007.7058 4580.3177 4914.0397 802.9854 -48.6301 -957.1412 0.0000 37605.1498 0.0000 48904.4271 0.0000 48904.4271 48904.4271 0.0000 LINE MINIMIZER BRACKET: DX 0.000301287 0.000301287 DU -11.4155 77.504 DUDX -194487 116001 389924 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 2011.6901 4592.6704 4828.4251 794.2702 -48.6522 -967.7073 0.0000 37609.5300 0.0000 48820.2263 0.0000 48820.2263 48820.2263 0.0000 LINE MINIMIZER BRACKET: DX 0.000187733 0.000113554 DU -18.1124 6.6968 DUDX -194487 1170.66 116001 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 2012.2551 4593.3746 4827.6775 794.0247 -48.6531 -968.0222 0.0000 37609.7295 0.0000 48820.3861 0.0000 48820.3861 48820.3861 0.0000 LINE MINIMIZER BRACKET: DX 1.87733e-05 0.000113554 DU -0.159857 6.6968 DUDX -18205.4 1170.66 116001 PRESSURE: 660 0 0 0 0 0 0 0 0 0 GPRESSURE: 660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 660 2011.7451 4592.7403 4828.3372 794.2450 -48.6523 -967.7394 0.0000 37609.5501 0.0000 48820.2260 0.0000 48820.2260 48820.2260 0.0000 LINE MINIMIZER BRACKET: DX 1.6896e-05 1.87733e-06 DU -0.160111 0.000254183 DUDX -18205.4 -763.074 1170.66 LINE MINIMIZER REDUCING GRADIENT FROM 257147 TO 257.147 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 1997.8762 4585.3101 4834.8586 792.0099 -48.5922 -970.3255 0.0000 37606.3709 0.0000 48797.5080 0.0000 48797.5080 48797.5080 0.0000 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 1993.5041 4582.0133 4892.4764 792.8775 -48.5300 -968.9801 0.0000 37603.2171 0.0000 48846.5784 0.0000 48846.5784 48846.5784 0.0000 LINE MINIMIZER BRACKET: DX 0.000227156 0.000227156 DU -22.718 49.0704 DUDX -257147 59371.6 368563 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 1999.7592 4586.3819 4829.6992 792.1906 -48.6035 -970.1329 0.0000 37606.9611 0.0000 48796.2556 0.0000 48796.2556 48796.2556 0.0000 LINE MINIMIZER BRACKET: DX 0.000184847 4.23089e-05 DU -23.9704 1.25239 DUDX -257147 -216.071 59371.6 LINE MINIMIZER REDUCING GRADIENT FROM 241489 TO 241.489 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 1996.3543 4572.0846 4828.2793 792.4534 -48.5753 -972.0354 0.0000 37603.7594 0.0000 48772.3203 0.0000 48772.3203 48772.3203 0.0000 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 2001.2509 4561.2957 4873.3361 794.7354 -48.5448 -969.6846 0.0000 37600.5854 0.0000 48812.9741 0.0000 48812.9741 48812.9741 0.0000 LINE MINIMIZER BRACKET: DX 0.000240109 0.000240109 DU -23.9353 40.6537 DUDX -241489 38595.3 296636 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 1996.3346 4573.8724 4825.5502 792.2932 -48.5794 -972.0170 0.0000 37604.2046 0.0000 48771.6586 0.0000 48771.6586 48771.6586 0.0000 LINE MINIMIZER BRACKET: DX 0.000206601 3.35084e-05 DU -24.597 0.66173 DUDX -241489 826.5 38595.3 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 1996.4027 4575.0086 4824.3260 792.2142 -48.5819 -971.9649 0.0000 37604.4794 0.0000 48771.8841 0.0000 48771.8841 48771.8841 0.0000 LINE MINIMIZER BRACKET: DX 2.06601e-05 3.35084e-05 DU -0.225498 0.66173 DUDX -22683.2 826.5 38595.3 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 1996.3386 4573.9849 4825.4119 792.2846 -48.5796 -972.0132 0.0000 37604.2321 0.0000 48771.6594 0.0000 48771.6594 48771.6594 0.0000 LINE MINIMIZER BRACKET: DX 2.06601e-06 3.35084e-05 DU -0.000755896 0.66173 DUDX -1516.86 826.5 38595.3 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 1996.3359 4573.9114 4825.5019 792.2902 -48.5795 -972.0157 0.0000 37604.2141 0.0000 48771.6583 0.0000 48771.6583 48771.6583 0.0000 LINE MINIMIZER BRACKET: DX 1.34998e-06 7.16033e-07 DU -0.00107538 0.000319485 DUDX -1516.86 14.5339 826.5 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 265965 TO 265.965 PRESSURE: 670 0 0 0 0 0 0 0 0 0 GPRESSURE: 670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 670 1998.6946 4571.9304 5060.5691 793.6955 -48.5541 -996.2274 0.0000 37604.1518 0.0000 48984.2599 0.0000 48984.2599 48984.2599 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00041439 DU 0 212.602 DUDX -265965 -265965 1.16433e+06 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 1995.1254 4573.5484 4825.3736 790.8744 -48.5750 -977.5677 0.0000 37604.2025 0.0000 48762.9817 0.0000 48762.9817 48762.9817 0.0000 LINE MINIMIZER BRACKET: DX 7.0739e-05 0.000343651 DU -8.6766 221.278 DUDX -265965 20469.6 1.16433e+06 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 1995.2170 4573.5855 4824.5635 790.9836 -48.5754 -977.0394 0.0000 37604.2037 0.0000 48762.9383 0.0000 48762.9383 48762.9383 0.0000 LINE MINIMIZER BRACKET: DX 6.36651e-05 7.0739e-06 DU -8.71995 0.0433483 DUDX -265965 -8204.57 20469.6 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 1995.1901 4573.5749 4824.7766 790.9516 -48.5753 -977.1912 0.0000 37604.2034 0.0000 48762.9300 0.0000 48762.9300 48762.9300 0.0000 LINE MINIMIZER BRACKET: DX 2.02471e-06 5.04919e-06 DU -0.00829913 0.0516475 DUDX -8204.57 3.41229 20469.6 LINE MINIMIZER REDUCING GRADIENT FROM 50609.8 TO 50.6098 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 2126.9700 4591.5781 5079.0514 820.8661 -48.6066 -1011.2355 0.0000 37603.6539 0.0000 49162.2774 0.0000 49162.2774 49162.2774 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00222457 DU 0 399.347 DUDX -50609.8 -50609.8 403794 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 1997.5406 4571.1343 4824.5889 791.8023 -48.5787 -983.7550 0.0000 37604.1419 0.0000 48756.8743 0.0000 48756.8743 48756.8743 0.0000 LINE MINIMIZER BRACKET: DX 0.000244615 0.00197995 DU -6.05572 405.403 DUDX -50609.8 1038.39 403794 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 1997.1708 4571.3291 4824.2843 791.6901 -48.5783 -983.1321 0.0000 37604.1481 0.0000 48756.9119 0.0000 48756.9119 48756.9119 0.0000 LINE MINIMIZER BRACKET: DX 2.44615e-05 0.00197995 DU -0.0375467 405.403 DUDX -4110.48 1038.39 403794 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 1997.4636 4571.1727 4824.5217 791.7792 -48.5786 -983.6299 0.0000 37604.1430 0.0000 48756.8716 0.0000 48756.8716 48756.8716 0.0000 LINE MINIMIZER BRACKET: DX 1.95262e-05 4.93538e-06 DU -0.0402347 0.00268808 DUDX -4110.48 -0.165767 1038.39 LINE MINIMIZER REDUCING GRADIENT FROM 45982.3 TO 45.9823 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 2093.9036 4609.2342 5123.3345 812.1459 -48.5289 -989.3950 0.0000 37603.5027 0.0000 49204.1970 0.0000 49204.1970 49204.1970 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202955 DU 0 447.325 DUDX -45982.3 -45982.3 492212 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 1996.7268 4571.2332 4823.7748 792.0876 -48.5736 -986.5894 0.0000 37604.0776 0.0000 48752.7371 0.0000 48752.7371 48752.7371 0.0000 LINE MINIMIZER BRACKET: DX 0.000202955 0.00182659 DU -4.13451 451.46 DUDX -45982.3 5427.77 492212 PRESSURE: 680 0 0 0 0 0 0 0 0 0 GPRESSURE: 680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 680 1996.6958 4571.1871 4823.5515 792.0380 -48.5741 -986.3031 0.0000 37604.0845 0.0000 48752.6796 0.0000 48752.6796 48752.6796 0.0000 LINE MINIMIZER BRACKET: DX 0.000181606 2.13492e-05 DU -4.19208 0.0575703 DUDX -45982.3 -33.6147 5427.77 LINE MINIMIZER REDUCING GRADIENT FROM 50311.5 TO 50.3115 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 2008.8655 4606.4146 5078.1838 818.8489 -48.6990 -942.3161 0.0000 37603.4248 0.0000 49124.7226 0.0000 49124.7226 49124.7226 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167133 DU 0 372.043 DUDX -50311.5 -50311.5 497091 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 1991.8585 4571.6415 4820.6148 792.9318 -48.5866 -983.8409 0.0000 37604.0168 0.0000 48748.6359 0.0000 48748.6359 48748.6359 0.0000 LINE MINIMIZER BRACKET: DX 0.000167133 0.0015042 DU -4.04361 376.087 DUDX -50311.5 2164.58 497091 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 1992.2818 4571.5650 4820.6397 792.8254 -48.5853 -984.1059 0.0000 37604.0236 0.0000 48748.6442 0.0000 48748.6442 48748.6442 0.0000 LINE MINIMIZER BRACKET: DX 1.67133e-05 0.0015042 DU -0.00829646 376.087 DUDX -3146.91 2164.58 497091 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 1992.0291 4571.6095 4820.6176 792.8881 -48.5861 -983.9492 0.0000 37604.0196 0.0000 48748.6286 0.0000 48748.6286 48748.6286 0.0000 LINE MINIMIZER BRACKET: DX 9.91557e-06 6.79775e-06 DU -0.0156263 0.00732981 DUDX -3146.91 2.60943 2164.58 LINE MINIMIZER REDUCING GRADIENT FROM 43944.9 TO 43.9449 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 1968.6549 4606.3694 4964.1053 805.2625 -48.7225 -940.1807 0.0000 37603.3639 0.0000 48958.8528 0.0000 48958.8528 48958.8528 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00172371 DU 0 210.224 DUDX -43944.9 -43944.9 292896 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 1982.4695 4572.0703 4820.6474 792.8477 -48.6039 -979.8814 0.0000 37603.9308 0.0000 48743.4804 0.0000 48743.4804 48743.4804 0.0000 LINE MINIMIZER BRACKET: DX 0.000228287 0.00149542 DU -5.14819 215.372 DUDX -43944.9 -1068.93 292896 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 1977.2672 4573.0587 4823.7037 793.0926 -48.6156 -976.9398 0.0000 37603.8730 0.0000 48745.4398 0.0000 48745.4398 48745.4398 0.0000 LINE MINIMIZER BRACKET: DX 0.000228287 0.000149542 DU -5.14819 1.95934 DUDX -43944.9 -1068.93 27311.5 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 1981.9114 4572.1447 4820.8442 792.8625 -48.6051 -979.5972 0.0000 37603.9249 0.0000 48743.4855 0.0000 48743.4855 48743.4855 0.0000 LINE MINIMIZER BRACKET: DX 0.000228287 1.49542e-05 DU -5.14819 0.0050712 DUDX -43944.9 -1068.93 1758.58 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 1982.2567 4572.0979 4820.7193 792.8531 -48.6043 -979.7738 0.0000 37603.9286 0.0000 48743.4774 0.0000 48743.4774 48743.4774 0.0000 LINE MINIMIZER BRACKET: DX 5.6763e-06 9.27788e-06 DU -0.00299451 0.00806571 DUDX -1068.93 4.0535 1758.58 LINE MINIMIZER REDUCING GRADIENT FROM 41017.8 TO 41.0178 PRESSURE: 690 0 0 0 0 0 0 0 0 0 GPRESSURE: 690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 690 1999.3786 4569.1234 4940.6642 808.8862 -48.7472 -958.6999 0.0000 37603.2946 0.0000 48913.8999 0.0000 48913.8999 48913.8999 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153603 DU 0 170.422 DUDX -41017.8 -41017.8 255089 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 1979.6616 4568.5062 4820.4164 793.8147 -48.6235 -978.1857 0.0000 37603.8416 0.0000 48739.4311 0.0000 48739.4311 48739.4311 0.0000 LINE MINIMIZER BRACKET: DX 0.000207297 0.00132874 DU -4.04629 174.469 DUDX -41017.8 1829.05 255089 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 1979.8532 4568.8209 4820.1947 793.7014 -48.6216 -978.3617 0.0000 37603.8503 0.0000 48739.4372 0.0000 48739.4372 48739.4372 0.0000 LINE MINIMIZER BRACKET: DX 2.07297e-05 0.00132874 DU -0.00609152 174.469 DUDX -2414.39 1829.05 255089 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 1979.7423 4568.6405 4820.3141 793.7654 -48.6227 -978.2620 0.0000 37603.8453 0.0000 48739.4230 0.0000 48739.4230 48739.4230 0.0000 LINE MINIMIZER BRACKET: DX 1.17996e-05 8.93013e-06 DU -0.0142504 0.00815888 DUDX -2414.39 2.1786 1829.05 LINE MINIMIZER REDUCING GRADIENT FROM 41499 TO 41.499 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 2042.4395 4572.2063 4920.8710 799.5031 -48.7237 -985.7131 0.0000 37603.2510 0.0000 48903.8341 0.0000 48903.8341 48903.8341 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143003 DU 0 164.411 DUDX -41499 -41499 271819 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 1982.9610 4565.8361 4818.8715 793.3315 -48.6360 -980.6872 0.0000 37603.7650 0.0000 48735.4420 0.0000 48735.4420 48735.4420 0.0000 LINE MINIMIZER BRACKET: DX 0.000189637 0.00124039 DU -3.98102 168.392 DUDX -41499 -399.583 271819 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 1985.9063 4564.5425 4820.3514 793.2435 -48.6447 -982.0375 0.0000 37603.7127 0.0000 48737.0743 0.0000 48737.0743 48737.0743 0.0000 LINE MINIMIZER BRACKET: DX 0.000189637 0.000124039 DU -3.98102 1.63228 DUDX -41499 -399.583 26746.1 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 1983.2256 4565.6875 4818.9326 793.3157 -48.6369 -980.8306 0.0000 37603.7598 0.0000 48735.4538 0.0000 48735.4538 48735.4538 0.0000 LINE MINIMIZER BRACKET: DX 0.000189637 1.24039e-05 DU -3.98102 0.0118185 DUDX -41499 -399.583 2306.58 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 1982.9996 4565.8139 4818.8793 793.3291 -48.6361 -980.7085 0.0000 37603.7643 0.0000 48735.4416 0.0000 48735.4416 48735.4416 0.0000 LINE MINIMIZER BRACKET: DX 1.83246e-06 1.05715e-05 DU -0.000320866 0.0121394 DUDX -399.583 0.0698022 2306.58 LINE MINIMIZER REDUCING GRADIENT FROM 27050.2 TO 27.0502 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 2058.3464 4561.8758 4969.5962 797.6546 -48.7996 -997.7341 0.0000 37603.2678 0.0000 48944.2070 0.0000 48944.2070 48944.2070 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206235 DU 0 208.765 DUDX -27050.2 -27050.2 227457 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0331036 s/step 0.383143 days/ns 90.7305 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 1986.6676 4562.4466 4819.3793 792.6283 -48.6534 -983.6521 0.0000 37603.7105 0.0000 48732.5268 0.0000 48732.5268 48732.5268 0.0000 LINE MINIMIZER BRACKET: DX 0.000217448 0.0018449 DU -2.91485 211.68 DUDX -27050.2 232.65 227457 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 1986.2552 4562.7521 4819.1639 792.6859 -48.6517 -983.3698 0.0000 37603.7159 0.0000 48732.5514 0.0000 48732.5514 48732.5514 0.0000 LINE MINIMIZER BRACKET: DX 2.17448e-05 0.0018449 DU -0.0246264 211.68 DUDX -2493.28 232.65 227457 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 1986.6259 4562.4768 4819.3561 792.6340 -48.6532 -983.6240 0.0000 37603.7110 0.0000 48732.5266 0.0000 48732.5266 48732.5266 0.0000 LINE MINIMIZER BRACKET: DX 1.95703e-05 2.17448e-06 DU -0.0248283 0.000201878 DUDX -2493.28 -39.9176 232.65 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 1986.6322 4562.4723 4819.3596 792.6331 -48.6533 -983.6283 0.0000 37603.7110 0.0000 48732.5267 0.0000 48732.5267 48732.5267 0.0000 LINE MINIMIZER BRACKET: DX 1.95703e-05 3.26912e-07 DU -0.0248283 6.24023e-05 DUDX -2493.28 -39.9176 1.06073 LINE MINIMIZER REDUCING GRADIENT FROM 24950.4 TO 24.9504 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 2028.4879 4568.9396 5012.8234 793.2008 -48.6913 -988.0897 0.0000 37603.2495 0.0000 48969.9201 0.0000 48969.9201 48969.9201 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019933 DU 0 237.393 DUDX -24950.4 -24950.4 261252 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 1986.8736 4560.8610 4821.2697 791.6152 -48.6572 -985.2408 0.0000 37603.6640 0.0000 48730.3854 0.0000 48730.3854 48730.3854 0.0000 LINE MINIMIZER BRACKET: DX 0.00019933 0.00179397 DU -2.14125 239.535 DUDX -24950.4 3536.05 261252 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 1986.7959 4561.0331 4820.8268 791.7285 -48.6567 -985.0554 0.0000 37603.6698 0.0000 48730.3419 0.0000 48730.3419 48730.3419 0.0000 LINE MINIMIZER BRACKET: DX 0.000174647 2.46822e-05 DU -2.18472 0.0434772 DUDX -24950.4 -13.4925 3536.05 LINE MINIMIZER REDUCING GRADIENT FROM 30655.1 TO 30.6551 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 2007.4759 4580.2487 4927.9345 802.0250 -48.7309 -969.6455 0.0000 37603.2313 0.0000 48902.5390 0.0000 48902.5390 48902.5390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150246 DU 0 172.197 DUDX -30655.1 -30655.1 260701 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 1984.8082 4560.6652 4819.7947 791.8755 -48.6647 -984.2229 0.0000 37603.6223 0.0000 48727.8784 0.0000 48727.8784 48727.8784 0.0000 LINE MINIMIZER BRACKET: DX 0.000158531 0.00134393 DU -2.46355 174.661 DUDX -30655.1 -385.823 260701 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 1983.8948 4560.7967 4821.1590 792.1723 -48.6714 -983.3732 0.0000 37603.5825 0.0000 48729.5608 0.0000 48729.5608 48729.5608 0.0000 LINE MINIMIZER BRACKET: DX 0.000158531 0.000134393 DU -2.46355 1.6824 DUDX -30655.1 -385.823 25444.7 PRESSURE: 710 0 0 0 0 0 0 0 0 0 GPRESSURE: 710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 710 1984.6850 4560.6601 4819.8383 791.8981 -48.6653 -984.1439 0.0000 37603.6183 0.0000 48727.8904 0.0000 48727.8904 48727.8904 0.0000 LINE MINIMIZER BRACKET: DX 0.000158531 1.34393e-05 DU -2.46355 0.0120501 DUDX -30655.1 -385.823 2190.56 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 1984.7893 4560.6642 4819.7999 791.8788 -48.6648 -984.2111 0.0000 37603.6218 0.0000 48727.8780 0.0000 48727.8780 48727.8780 0.0000 LINE MINIMIZER BRACKET: DX 2.02159e-06 1.14177e-05 DU -0.000363261 0.0124134 DUDX -385.823 1.62664 2190.56 LINE MINIMIZER REDUCING GRADIENT FROM 20948.5 TO 20.9485 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 1985.3135 4602.0931 4920.9560 801.7592 -48.6656 -981.6468 0.0000 37603.2093 0.0000 48883.0187 0.0000 48883.0187 48883.0187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020338 DU 0 155.141 DUDX -20948.5 -20948.5 174819 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 1981.2397 4563.0681 4818.8455 792.0708 -48.6651 -984.6060 0.0000 37603.5763 0.0000 48725.5295 0.0000 48725.5295 48725.5295 0.0000 LINE MINIMIZER BRACKET: DX 0.000219094 0.00181471 DU -2.34854 157.489 DUDX -20948.5 -449.807 174819 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 1978.9599 4565.4371 4820.1539 792.3868 -48.6653 -984.8081 0.0000 37603.5387 0.0000 48727.0031 0.0000 48727.0031 48727.0031 0.0000 LINE MINIMIZER BRACKET: DX 0.000219094 0.000181471 DU -2.34854 1.47361 DUDX -20948.5 -449.807 16720.8 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 1980.9848 4563.2896 4818.8901 792.0960 -48.6651 -984.6313 0.0000 37603.5726 0.0000 48725.5369 0.0000 48725.5369 48725.5369 0.0000 LINE MINIMIZER BRACKET: DX 0.000219094 1.81471e-05 DU -2.34854 0.00737789 DUDX -20948.5 -449.807 1259.29 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 1981.1722 4563.1260 4818.8554 792.0773 -48.6651 -984.6127 0.0000 37603.5754 0.0000 48725.5284 0.0000 48725.5284 48725.5284 0.0000 LINE MINIMIZER BRACKET: DX 4.76586e-06 1.33812e-05 DU -0.00104368 0.00842157 DUDX -449.807 -1.1256 1259.29 LINE MINIMIZER REDUCING GRADIENT FROM 22313.4 TO 22.3134 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 2000.0076 4592.1021 4921.3755 813.1308 -48.6851 -983.4726 0.0000 37602.9672 0.0000 48897.4254 0.0000 48897.4254 48897.4254 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00186625 DU 0 171.897 DUDX -22313.4 -22313.4 199935 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 1980.1921 4564.1639 4816.3983 793.3241 -48.6672 -985.3149 0.0000 37603.5131 0.0000 48723.6093 0.0000 48723.6093 48723.6093 0.0000 LINE MINIMIZER BRACKET: DX 0.000186625 0.00167963 DU -1.91909 173.816 DUDX -22313.4 1685.35 199935 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 1980.2615 4564.0416 4816.5071 793.1904 -48.6670 -985.2528 0.0000 37603.5192 0.0000 48723.6001 0.0000 48723.6001 48723.6001 0.0000 LINE MINIMIZER BRACKET: DX 0.000167963 1.86625e-05 DU -1.92836 0.00927186 DUDX -22313.4 -697.658 1685.35 PRESSURE: 720 0 0 0 0 0 0 0 0 0 GPRESSURE: 720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 720 1980.2406 4564.0769 4816.4722 793.2293 -48.6671 -985.2711 0.0000 37603.5175 0.0000 48723.5982 0.0000 48723.5982 48723.5982 0.0000 LINE MINIMIZER BRACKET: DX 5.45011e-06 1.32124e-05 DU -0.00183875 0.0111106 DUDX -697.658 -1.34172 1685.35 LINE MINIMIZER REDUCING GRADIENT FROM 31478.6 TO 31.4786 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 2004.4941 4588.7872 4907.4748 800.8075 -48.6420 -1011.2398 0.0000 37602.7482 0.0000 48844.4301 0.0000 48844.4301 48844.4301 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131187 DU 0 120.832 DUDX -31478.6 -31478.6 212220 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 1979.9000 4564.9117 4817.7930 793.3641 -48.6641 -989.6964 0.0000 37603.4178 0.0000 48721.0261 0.0000 48721.0261 48721.0261 0.0000 LINE MINIMIZER BRACKET: DX 0.000167075 0.0011448 DU -2.57214 123.404 DUDX -31478.6 645.309 212220 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 1979.8895 4564.7980 4817.5206 793.3395 -48.6644 -989.2690 0.0000 37603.4278 0.0000 48721.0421 0.0000 48721.0421 48721.0421 0.0000 LINE MINIMIZER BRACKET: DX 1.67075e-05 0.0011448 DU -0.0159808 123.404 DUDX -2555.15 645.309 212220 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 1979.8971 4564.8882 4817.7357 793.3589 -48.6641 -989.6106 0.0000 37603.4198 0.0000 48721.0250 0.0000 48721.0250 48721.0250 0.0000 LINE MINIMIZER BRACKET: DX 1.33421e-05 3.36539e-06 DU -0.0170813 0.00110045 DUDX -2555.15 0.858809 645.309 LINE MINIMIZER REDUCING GRADIENT FROM 18311.8 TO 18.3118 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 2023.1233 4566.2233 4887.2530 796.9195 -48.6682 -999.6984 0.0000 37602.3353 0.0000 48827.4877 0.0000 48827.4877 48827.4877 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213679 DU 0 106.463 DUDX -18311.8 -18311.8 117259 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 1982.4866 4562.9538 4817.3832 793.0585 -48.6648 -992.0765 0.0000 37603.2727 0.0000 48718.4134 0.0000 48718.4134 48718.4134 0.0000 LINE MINIMIZER BRACKET: DX 0.000287137 0.00184965 DU -2.61164 109.074 DUDX -18311.8 115.876 117259 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 1982.1832 4563.1178 4817.2807 793.0776 -48.6648 -991.8455 0.0000 37603.2874 0.0000 48718.4365 0.0000 48718.4365 48718.4365 0.0000 LINE MINIMIZER BRACKET: DX 2.87137e-05 0.00184965 DU -0.0231438 109.074 DUDX -1725.45 115.876 117259 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 1982.4558 4562.9699 4817.3715 793.0603 -48.6648 -992.0536 0.0000 37603.2741 0.0000 48718.4133 0.0000 48718.4133 48718.4133 0.0000 LINE MINIMIZER BRACKET: DX 2.58423e-05 2.87137e-06 DU -0.0232451 0.000101278 DUDX -1725.45 -68.2391 115.876 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 1982.4659 4562.9646 4817.3753 793.0597 -48.6648 -992.0611 0.0000 37603.2737 0.0000 48718.4133 0.0000 48718.4133 48718.4133 0.0000 LINE MINIMIZER BRACKET: DX 2.58423e-05 9.46471e-07 DU -0.0232451 3.09851e-06 DUDX -1725.45 -68.2391 -7.5501 PRESSURE: 730 0 0 0 0 0 0 0 0 0 GPRESSURE: 730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 730 1982.4558 4562.9699 4817.3715 793.0603 -48.6648 -992.0536 0.0000 37603.2741 0.0000 48718.4133 0.0000 48718.4133 48718.4133 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 24794.2 TO 24.7942 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 2017.1381 4551.8631 4901.8627 794.8117 -48.6884 -982.3919 0.0000 37602.0233 0.0000 48836.6187 0.0000 48836.6187 48836.6187 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150154 DU 0 118.205 DUDX -24794.2 -24794.2 179328 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 1983.9012 4559.9438 4817.1584 792.5021 -48.6677 -991.7400 0.0000 37603.1230 0.0000 48716.2207 0.0000 48716.2207 48716.2207 0.0000 LINE MINIMIZER BRACKET: DX 0.000179824 0.00132172 DU -2.19252 120.398 DUDX -24794.2 395.085 179328 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 1983.7240 4560.2257 4817.0491 792.5483 -48.6674 -991.7816 0.0000 37603.1381 0.0000 48716.2362 0.0000 48716.2362 48716.2362 0.0000 LINE MINIMIZER BRACKET: DX 1.79824e-05 0.00132172 DU -0.0154885 120.398 DUDX -2119.92 395.085 179328 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 1983.8729 4559.9878 4817.1393 792.5092 -48.6677 -991.7467 0.0000 37603.1254 0.0000 48716.2202 0.0000 48716.2202 48716.2202 0.0000 LINE MINIMIZER BRACKET: DX 1.5155e-05 2.82734e-06 DU -0.0160425 0.000553981 DUDX -2119.92 -0.279301 395.085 LINE MINIMIZER REDUCING GRADIENT FROM 24770 TO 24.77 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 2003.0421 4552.7890 4899.6534 788.2706 -48.6591 -968.7687 0.0000 37601.6984 0.0000 48828.0257 0.0000 48828.0257 48828.0257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144044 DU 0 111.806 DUDX -24770 -24770 177667 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 1983.7818 4557.5750 4816.8247 791.3070 -48.6668 -989.6843 0.0000 37602.9512 0.0000 48714.0887 0.0000 48714.0887 48714.0887 0.0000 LINE MINIMIZER BRACKET: DX 0.000174236 0.0012662 DU -2.13147 113.937 DUDX -24770 305.025 177667 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 1983.7614 4557.7972 4816.7258 791.4185 -48.6668 -989.8995 0.0000 37602.9687 0.0000 48714.1053 0.0000 48714.1053 48714.1053 0.0000 LINE MINIMIZER BRACKET: DX 1.74236e-05 0.0012662 DU -0.016607 113.937 DUDX -2202.4 305.025 177667 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 1983.7790 4557.6017 4816.8112 791.3204 -48.6668 -989.7105 0.0000 37602.9534 0.0000 48714.0884 0.0000 48714.0884 48714.0884 0.0000 LINE MINIMIZER BRACKET: DX 1.53115e-05 2.11206e-06 DU -0.0169278 0.000320783 DUDX -2202.4 1.09501 305.025 LINE MINIMIZER REDUCING GRADIENT FROM 24614.7 TO 24.6147 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 1991.1321 4552.7314 4872.5160 790.8976 -48.6977 -960.4584 0.0000 37601.3364 0.0000 48799.4574 0.0000 48799.4574 48799.4574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00140184 DU 0 85.369 DUDX -24614.7 -24614.7 144158 PRESSURE: 740 0 0 0 0 0 0 0 0 0 GPRESSURE: 740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 740 1982.2379 4555.0378 4816.0391 790.5669 -48.6714 -986.2784 0.0000 37602.7190 0.0000 48711.6509 0.0000 48711.6509 48711.6509 0.0000 LINE MINIMIZER BRACKET: DX 0.000201759 0.00120008 DU -2.43747 87.8065 DUDX -24614.7 423.17 144158 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 1982.3529 4555.2661 4815.9788 790.6315 -48.6709 -986.6333 0.0000 37602.7423 0.0000 48711.6675 0.0000 48711.6675 48711.6675 0.0000 LINE MINIMIZER BRACKET: DX 2.01759e-05 0.00120008 DU -0.0165504 87.8065 DUDX -2072.62 423.17 144158 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 1982.2569 4555.0762 4816.0267 790.5777 -48.6713 -986.3389 0.0000 37602.7230 0.0000 48711.6502 0.0000 48711.6502 48711.6502 0.0000 LINE MINIMIZER BRACKET: DX 1.67428e-05 3.43305e-06 DU -0.0172876 0.000737277 DUDX -2072.62 -1.37326 423.17 LINE MINIMIZER REDUCING GRADIENT FROM 29418.3 TO 29.4183 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 1990.6321 4558.0819 4858.9147 789.4982 -48.6353 -966.1672 0.0000 37600.9336 0.0000 48783.2580 0.0000 48783.2580 48783.2580 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115928 DU 0 71.6078 DUDX -29418.3 -29418.3 151240 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 1980.9702 4553.6785 4814.6016 789.7434 -48.6657 -983.8195 0.0000 37602.4322 0.0000 48708.9406 0.0000 48708.9406 48708.9406 0.0000 LINE MINIMIZER BRACKET: DX 0.000187 0.000972282 DU -2.70954 74.3174 DUDX -29418.3 399.883 151240 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 1981.0532 4553.7858 4814.5959 789.8153 -48.6663 -984.0842 0.0000 37602.4613 0.0000 48708.9610 0.0000 48708.9610 48708.9610 0.0000 LINE MINIMIZER BRACKET: DX 1.87e-05 0.000972282 DU -0.0203205 74.3174 DUDX -2571.18 399.883 151240 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 1980.9807 4553.6925 4814.5989 789.7529 -48.6658 -983.8553 0.0000 37602.4361 0.0000 48708.9401 0.0000 48708.9401 48708.9401 0.0000 LINE MINIMIZER BRACKET: DX 1.61848e-05 2.51517e-06 DU -0.0208694 0.000548818 DUDX -2571.18 0.413752 399.883 LINE MINIMIZER REDUCING GRADIENT FROM 19831.8 TO 19.8318 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 1991.6827 4567.5276 4872.7134 796.6974 -48.6294 -981.4260 0.0000 37600.4327 0.0000 48798.9984 0.0000 48798.9984 48798.9984 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169161 DU 0 90.0583 DUDX -19831.8 -19831.8 124818 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 1980.0597 4554.1499 4813.2425 789.9198 -48.6611 -984.1674 0.0000 37602.1624 0.0000 48706.7058 0.0000 48706.7058 48706.7058 0.0000 LINE MINIMIZER BRACKET: DX 0.000229559 0.00146205 DU -2.23431 92.2926 DUDX -19831.8 335.297 124818 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 1980.1182 4554.0842 4813.2439 789.8920 -48.6616 -984.1453 0.0000 37602.1897 0.0000 48706.7212 0.0000 48706.7212 48706.7212 0.0000 LINE MINIMIZER BRACKET: DX 2.29559e-05 0.00146205 DU -0.0153957 92.2926 DUDX -1673.46 335.297 124818 PRESSURE: 750 0 0 0 0 0 0 0 0 0 GPRESSURE: 750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 750 1980.0689 4554.1387 4813.2407 789.9150 -48.6612 -984.1639 0.0000 37602.1670 0.0000 48706.7052 0.0000 48706.7052 48706.7052 0.0000 LINE MINIMIZER BRACKET: DX 1.91302e-05 3.82572e-06 DU -0.0159553 0.000559603 DUDX -1673.46 0.645905 335.297 LINE MINIMIZER REDUCING GRADIENT FROM 25892.1 TO 25.8921 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 1994.0709 4566.9303 4882.5454 790.4010 -48.6122 -994.8469 0.0000 37599.9860 0.0000 48790.4745 0.0000 48790.4745 48790.4745 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130528 DU 0 83.7693 DUDX -25892.1 -25892.1 152712 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 1979.0754 4554.6467 4814.3822 789.4117 -48.6544 -986.4259 0.0000 37601.8513 0.0000 48704.2871 0.0000 48704.2871 48704.2871 0.0000 LINE MINIMIZER BRACKET: DX 0.000187612 0.00111766 DU -2.41816 86.1874 DUDX -25892.1 129.409 152712 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 1979.1295 4554.5758 4814.1333 789.4535 -48.6551 -986.2107 0.0000 37601.8829 0.0000 48704.3091 0.0000 48704.3091 48704.3091 0.0000 LINE MINIMIZER BRACKET: DX 1.87612e-05 0.00111766 DU -0.0220537 86.1874 DUDX -2476.5 129.409 152712 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 1979.0804 4554.6394 4814.3560 789.4158 -48.6545 -986.4045 0.0000 37601.8545 0.0000 48704.2871 0.0000 48704.2871 48704.2871 0.0000 LINE MINIMIZER BRACKET: DX 1.87612e-06 0.00111766 DU -5.33726e-05 86.1874 DUDX -131.21 129.409 152712 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 1979.0775 4554.6437 4814.3714 789.4134 -48.6544 -986.4171 0.0000 37601.8525 0.0000 48704.2870 0.0000 48704.2870 48704.2870 0.0000 LINE MINIMIZER BRACKET: DX 1.10711e-06 7.69008e-07 DU -0.000159009 0.000105637 DUDX -131.21 22.5827 129.409 LINE MINIMIZER REDUCING GRADIENT FROM 26259.2 TO 26.2592 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 1992.8084 4565.7129 4873.6397 795.6698 -48.6648 -975.8956 0.0000 37599.5244 0.0000 48802.7948 0.0000 48802.7948 48802.7948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128401 DU 0 98.5078 DUDX -26259.2 -26259.2 180156 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 1978.2558 4554.8700 4812.3186 789.5383 -48.6560 -985.7657 0.0000 37601.5535 0.0000 48702.1145 0.0000 48702.1145 48702.1145 0.0000 LINE MINIMIZER BRACKET: DX 0.00016371 0.0011203 DU -2.17243 100.68 DUDX -26259.2 -248.552 180156 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 1978.1258 4555.2244 4812.5140 789.7361 -48.6570 -985.2038 0.0000 37601.3493 0.0000 48703.0888 0.0000 48703.0888 48703.0888 0.0000 LINE MINIMIZER BRACKET: DX 0.00016371 0.00011203 DU -2.17243 0.974313 DUDX -26259.2 -248.552 17654.5 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 1978.2269 4554.8981 4812.2795 789.5539 -48.6561 -985.7138 0.0000 37601.5331 0.0000 48702.1218 0.0000 48702.1218 48702.1218 0.0000 LINE MINIMIZER BRACKET: DX 0.00016371 1.1203e-05 DU -2.17243 0.00725181 DUDX -26259.2 -248.552 1538.25 PRESSURE: 760 0 0 0 0 0 0 0 0 0 GPRESSURE: 760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 760 1978.2515 4554.8738 4812.3124 789.5404 -48.6560 -985.7585 0.0000 37601.5508 0.0000 48702.1144 0.0000 48702.1144 48702.1144 0.0000 LINE MINIMIZER BRACKET: DX 1.55411e-06 9.6489e-06 DU -0.000138908 0.00739072 DUDX -248.552 -0.730986 1538.25 LINE MINIMIZER REDUCING GRADIENT FROM 24097.9 TO 24.0979 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 1972.7784 4571.8749 4875.1242 786.6491 -48.6548 -975.8222 0.0000 37599.1492 0.0000 48781.0990 0.0000 48781.0990 48781.0990 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136771 DU 0 78.9846 DUDX -24097.9 -24097.9 142181 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 1975.3608 4556.1070 4812.0537 788.3941 -48.6559 -984.8406 0.0000 37601.1947 0.0000 48699.6138 0.0000 48699.6138 48699.6138 0.0000 LINE MINIMIZER BRACKET: DX 0.000201345 0.00116637 DU -2.50055 81.4851 DUDX -24097.9 -672.774 142181 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 1974.0148 4557.0228 4813.3460 787.8429 -48.6558 -984.2232 0.0000 37600.9889 0.0000 48700.3363 0.0000 48700.3363 48700.3363 0.0000 LINE MINIMIZER BRACKET: DX 0.000201345 0.000116637 DU -2.50055 0.722474 DUDX -24097.9 -672.774 13084.1 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 1975.2153 4556.1919 4812.1349 788.3353 -48.6559 -984.7817 0.0000 37601.1741 0.0000 48699.6140 0.0000 48699.6140 48699.6140 0.0000 LINE MINIMIZER BRACKET: DX 0.000201345 1.16637e-05 DU -2.50055 0.000160849 DUDX -24097.9 -672.774 696.612 LINE MINIMIZER REDUCING GRADIENT FROM 27345.1 TO 27.3451 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 1975.5395 4554.6105 4839.4847 792.1512 -48.6684 -966.9021 0.0000 37598.5940 0.0000 48744.8094 0.0000 48744.8094 48744.8094 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117283 DU 0 45.1954 DUDX -27345.1 -27345.1 104576 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 1973.7107 4554.7573 4809.0481 788.4699 -48.6587 -981.6997 0.0000 37600.6355 0.0000 48696.2631 0.0000 48696.2631 48696.2631 0.0000 LINE MINIMIZER BRACKET: DX 0.000243404 0.000929425 DU -3.35095 48.5463 DUDX -27345.1 -142.571 104576 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 1973.3536 4554.3627 4809.0734 788.6114 -48.6598 -980.4363 0.0000 37600.4303 0.0000 48696.7354 0.0000 48696.7354 48696.7354 0.0000 LINE MINIMIZER BRACKET: DX 0.000243404 9.29425e-05 DU -3.35095 0.4723 DUDX -27345.1 -142.571 10309.7 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 1973.6696 4554.7140 4809.0206 788.4818 -48.6588 -981.5755 0.0000 37600.6150 0.0000 48696.2666 0.0000 48696.2666 48696.2666 0.0000 LINE MINIMIZER BRACKET: DX 0.000243404 9.29425e-06 DU -3.35095 0.00352076 DUDX -27345.1 -142.571 901.283 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 1973.7050 4554.7513 4809.0440 788.4715 -48.6588 -981.6828 0.0000 37600.6328 0.0000 48696.2630 0.0000 48696.2630 48696.2630 0.0000 LINE MINIMIZER BRACKET: DX 1.27075e-06 8.0235e-06 DU -2.71468e-05 0.00354791 DUDX -142.571 0.130027 901.283 LINE MINIMIZER REDUCING GRADIENT FROM 50500 TO 50.5 PRESSURE: 770 0 0 0 0 0 0 0 0 0 GPRESSURE: 770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 770 1978.0303 4549.9750 4841.0432 788.3085 -48.6700 -985.0528 0.0000 37598.1444 0.0000 48721.7786 0.0000 48721.7786 48721.7786 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000732131 DU 0 25.5156 DUDX -50500 -50500 120253 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 1973.2671 4552.1458 4809.5366 787.7433 -48.6623 -983.1751 0.0000 37599.8932 0.0000 48690.7487 0.0000 48690.7487 48690.7487 0.0000 LINE MINIMIZER BRACKET: DX 0.000216591 0.00051554 DU -5.51431 31.0299 DUDX -50500 -268.561 120253 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 1973.3757 4551.6734 4810.7575 787.6539 -48.6631 -983.4691 0.0000 37599.7176 0.0000 48691.0459 0.0000 48691.0459 48691.0459 0.0000 LINE MINIMIZER BRACKET: DX 0.000216591 5.1554e-05 DU -5.51431 0.297209 DUDX -50500 -268.561 11802.4 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 1973.2743 4552.0960 4809.6394 787.7329 -48.6623 -983.2055 0.0000 37599.8757 0.0000 48690.7505 0.0000 48690.7505 48690.7505 0.0000 LINE MINIMIZER BRACKET: DX 0.000216591 5.1554e-06 DU -5.51431 0.00173828 DUDX -50500 -268.561 937.002 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 1973.2686 4552.1347 4809.5590 787.7410 -48.6623 -983.1818 0.0000 37599.8893 0.0000 48690.7485 0.0000 48690.7485 48690.7485 0.0000 LINE MINIMIZER BRACKET: DX 1.14285e-06 4.01254e-06 DU -0.000196734 0.00193501 DUDX -268.561 -1.34196 937.002 LINE MINIMIZER REDUCING GRADIENT FROM 73895.8 TO 73.8958 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 1991.0639 4550.4992 4849.2485 784.6866 -48.6365 -996.4904 0.0000 37597.2528 0.0000 48727.6240 0.0000 48727.6240 48727.6240 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00051808 DU 0 36.8755 DUDX -73895.8 -73895.8 218151 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 1975.8861 4550.7990 4809.3054 786.4279 -48.6559 -987.1936 0.0000 37599.2145 0.0000 48685.7834 0.0000 48685.7834 48685.7834 0.0000 LINE MINIMIZER BRACKET: DX 0.000131947 0.000386133 DU -4.96508 41.8406 DUDX -73895.8 -992.417 218151 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 1976.9004 4550.5276 4810.5481 786.1117 -48.6540 -988.2877 0.0000 37599.0175 0.0000 48686.1638 0.0000 48686.1638 48686.1638 0.0000 LINE MINIMIZER BRACKET: DX 0.000131947 3.86133e-05 DU -4.96508 0.380323 DUDX -73895.8 -992.417 20708.8 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 1975.9825 4550.7695 4809.4025 786.3949 -48.6557 -987.3047 0.0000 37599.1949 0.0000 48685.7839 0.0000 48685.7839 48685.7839 0.0000 LINE MINIMIZER BRACKET: DX 0.000131947 3.86133e-06 DU -4.96508 0.000415007 DUDX -73895.8 -992.417 1171.74 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 1975.9294 4550.7856 4809.3484 786.4130 -48.6558 -987.2438 0.0000 37599.2056 0.0000 48685.7826 0.0000 48685.7826 48685.7826 0.0000 LINE MINIMIZER BRACKET: DX 1.74201e-06 2.11932e-06 DU -0.000864499 0.00127951 DUDX -992.417 -16.2508 1171.74 LINE MINIMIZER REDUCING GRADIENT FROM 46240 TO 46.24 PRESSURE: 780 0 0 0 0 0 0 0 0 0 GPRESSURE: 780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 780 1996.4545 4546.3152 4831.6553 795.7141 -48.6767 -1005.7726 0.0000 37596.6386 0.0000 48712.3285 0.0000 48712.3285 48712.3285 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000776161 DU 0 26.5459 DUDX -46240 -46240 114699 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 1980.0690 4548.5214 4806.9406 788.3774 -48.6620 -993.0878 0.0000 37598.4644 0.0000 48680.6229 0.0000 48680.6229 48680.6229 0.0000 LINE MINIMIZER BRACKET: DX 0.000223079 0.000553082 DU -5.15964 31.7056 DUDX -46240 -16.2616 114699 LINE MINIMIZER REDUCING GRADIENT FROM 47605.5 TO 47.6055 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 1982.1142 4548.7817 4862.6601 788.8019 -48.6412 -1012.5660 0.0000 37595.7830 0.0000 48716.9337 0.0000 48716.9337 48716.9337 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000763905 DU 0 36.3108 DUDX -47605.5 -47605.5 146450 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 1979.3550 4548.1309 4809.7617 788.0634 -48.6570 -998.5271 0.0000 37597.7905 0.0000 48675.9173 0.0000 48675.9173 48675.9173 0.0000 LINE MINIMIZER BRACKET: DX 0.000191122 0.000572783 DU -4.70561 41.0164 DUDX -47605.5 -1315.73 146450 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 1979.3004 4548.0744 4812.0028 788.0218 -48.6555 -1000.0840 0.0000 37597.5889 0.0000 48676.2489 0.0000 48676.2489 48676.2489 0.0000 LINE MINIMIZER BRACKET: DX 0.000191122 5.72783e-05 DU -4.70561 0.331601 DUDX -47605.5 -1315.73 12918.4 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 1979.3462 4548.1240 4809.9563 788.0582 -48.6569 -998.6843 0.0000 37597.7704 0.0000 48675.9139 0.0000 48675.9139 48675.9139 0.0000 LINE MINIMIZER BRACKET: DX 5.72783e-06 5.15505e-05 DU -0.00343461 0.335035 DUDX -1315.73 100.602 12918.4 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 1979.3471 4548.1247 4809.9366 788.0587 -48.6569 -998.6686 0.0000 37597.7724 0.0000 48675.9139 0.0000 48675.9139 48675.9139 0.0000 LINE MINIMIZER BRACKET: DX 5.15505e-06 5.72783e-07 DU -0.00344574 1.11267e-05 DUDX -1315.73 -41.1042 100.602 LINE MINIMIZER REDUCING GRADIENT FROM 80675.1 TO 80.6751 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 1969.9756 4549.3531 4829.3601 793.6575 -48.6643 -1006.1933 0.0000 37595.1485 0.0000 48682.6372 0.0000 48682.6372 48682.6372 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000484434 DU 0 6.72334 DUDX -80675.1 -80675.1 112657 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 1974.0643 4547.9139 4809.9160 789.8044 -48.6604 -1002.3369 0.0000 37596.6492 0.0000 48667.3505 0.0000 48667.3505 48667.3505 0.0000 LINE MINIMIZER BRACKET: DX 0.000206664 0.00027777 DU -8.56339 15.2867 DUDX -80675.1 -1353.85 112657 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 1973.4988 4547.9693 4810.8282 790.1106 -48.6608 -1002.7787 0.0000 37596.4987 0.0000 48667.4660 0.0000 48667.4660 48667.4660 0.0000 LINE MINIMIZER BRACKET: DX 0.000206664 2.7777e-05 DU -8.56339 0.115499 DUDX -80675.1 -1353.85 9688.1 PRESSURE: 790 0 0 0 0 0 0 0 0 0 GPRESSURE: 790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 790 1973.9930 4547.9196 4810.0161 789.8411 -48.6605 -1002.3918 0.0000 37596.6307 0.0000 48667.3481 0.0000 48667.3481 48667.3481 0.0000 LINE MINIMIZER BRACKET: DX 3.41133e-06 2.43657e-05 DU -0.00238639 0.117885 DUDX -1353.85 -2.50659 9688.1 LINE MINIMIZER REDUCING GRADIENT FROM 115957 TO 115.957 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 1964.9255 4546.9814 4830.4868 793.6541 -48.6347 -1003.3863 0.0000 37593.8702 0.0000 48677.8968 0.0000 48677.8968 48677.8968 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000347721 DU 0 10.5487 DUDX -115957 -115957 185040 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 1969.1937 4547.0624 4808.1947 790.9126 -48.6507 -1003.2152 0.0000 37595.5327 0.0000 48659.0302 0.0000 48659.0302 48659.0302 0.0000 LINE MINIMIZER BRACKET: DX 0.000137807 0.000209914 DU -8.31793 18.8667 DUDX -115957 -2865.89 185040 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 1968.6009 4546.9888 4809.0206 791.1246 -48.6491 -1003.2918 0.0000 37595.3659 0.0000 48659.1599 0.0000 48659.1599 48659.1599 0.0000 LINE MINIMIZER BRACKET: DX 0.000137807 2.09914e-05 DU -8.31793 0.129748 DUDX -115957 -2865.89 15257.5 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 1969.0973 4547.0498 4808.3054 790.9453 -48.6504 -1003.2282 0.0000 37595.5062 0.0000 48659.0254 0.0000 48659.0254 48659.0254 0.0000 LINE MINIMIZER BRACKET: DX 3.32484e-06 1.76665e-05 DU -0.00479128 0.134539 DUDX -2865.89 -8.07132 15257.5 LINE MINIMIZER REDUCING GRADIENT FROM 126149 TO 126.149 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 1958.8545 4541.6105 4824.6560 796.5125 -48.6304 -1009.0175 0.0000 37592.8163 0.0000 48656.8018 0.0000 48656.8018 48656.8018 0.0000 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 1957.3960 4541.2843 4896.4522 805.9057 -48.6070 -1012.0004 0.0000 37590.1588 0.0000 48730.5897 0.0000 48730.5897 48730.5897 0.0000 LINE MINIMIZER BRACKET: DX 0.000308716 0.000308716 DU -2.22358 73.7879 DUDX -126149 114606 362985 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 1962.6050 4543.5333 4810.1995 793.4240 -48.6402 -1006.6265 0.0000 37594.0777 0.0000 48648.5728 0.0000 48648.5728 48648.5728 0.0000 LINE MINIMIZER BRACKET: DX 0.000163485 0.000145231 DU -10.4525 8.22896 DUDX -126149 -777.923 114606 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 1962.1440 4543.2902 4811.0958 793.6950 -48.6393 -1006.8927 0.0000 37593.9512 0.0000 48648.6443 0.0000 48648.6443 48648.6443 0.0000 LINE MINIMIZER BRACKET: DX 0.000163485 1.45231e-05 DU -10.4525 0.0714078 DUDX -126149 -777.923 10616.3 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 1962.5581 4543.5085 4810.2837 793.4508 -48.6401 -1006.6534 0.0000 37594.0651 0.0000 48648.5727 0.0000 48648.5727 48648.5727 0.0000 LINE MINIMIZER BRACKET: DX 1.45231e-06 1.30708e-05 DU -0.000185875 0.0715937 DUDX -777.923 359.874 10616.3 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0330136 s/step 0.382101 days/ns 90.7305 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 1962.5754 4543.5176 4810.2525 793.4409 -48.6401 -1006.6435 0.0000 37594.0698 0.0000 48648.5725 0.0000 48648.5725 48648.5725 0.0000 LINE MINIMIZER BRACKET: DX 9.16654e-07 5.35654e-07 DU -0.000300932 0.000115058 DUDX -777.923 -59.8211 359.874 LINE MINIMIZER REDUCING GRADIENT FROM 113629 TO 113.629 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 1963.8985 4534.0312 4827.2938 801.4293 -48.6198 -1010.9755 0.0000 37591.2439 0.0000 48658.3014 0.0000 48658.3014 48658.3014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000353837 DU 0 9.72887 DUDX -113629 -113629 169650 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 1961.8906 4539.0918 4807.7939 796.2496 -48.6324 -1008.9055 0.0000 37592.9279 0.0000 48640.4158 0.0000 48640.4158 48640.4158 0.0000 LINE MINIMIZER BRACKET: DX 0.00014245 0.000211388 DU -8.15674 17.8856 DUDX -113629 -406.853 169650 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 1961.9279 4538.5049 4808.4959 796.7128 -48.6312 -1009.1824 0.0000 37592.7589 0.0000 48640.5868 0.0000 48640.5868 48640.5868 0.0000 LINE MINIMIZER BRACKET: DX 0.00014245 2.11388e-05 DU -8.15674 0.170984 DUDX -113629 -406.853 16586.1 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 1961.8927 4539.0323 4807.8516 796.2954 -48.6323 -1008.9339 0.0000 37592.9110 0.0000 48640.4167 0.0000 48640.4167 48640.4167 0.0000 LINE MINIMIZER BRACKET: DX 0.00014245 2.11388e-06 DU -8.15674 0.000937062 DUDX -113629 -406.853 1291.28 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 1961.8911 4539.0776 4807.8074 796.2605 -48.6324 -1008.9124 0.0000 37592.9238 0.0000 48640.4157 0.0000 48640.4157 48640.4157 0.0000 LINE MINIMIZER BRACKET: DX 5.05819e-07 1.60806e-06 DU -0.00010998 0.00104704 DUDX -406.853 -0.542974 1291.28 LINE MINIMIZER REDUCING GRADIENT FROM 119374 TO 119.374 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 1965.4801 4531.0186 4834.5940 804.7526 -48.6198 -1023.7496 0.0000 37590.1360 0.0000 48653.6120 0.0000 48653.6120 48653.6120 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000329965 DU 0 13.1963 DUDX -119374 -119374 201281 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 1962.0654 4535.3745 4808.3691 798.8151 -48.6280 -1014.9353 0.0000 37591.8757 0.0000 48632.9364 0.0000 48632.9364 48632.9364 0.0000 LINE MINIMIZER BRACKET: DX 0.00012358 0.000206385 DU -7.47927 20.6756 DUDX -119374 -987.655 201281 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 1962.2298 4534.8360 4809.5565 799.3146 -48.6273 -1015.8872 0.0000 37591.7012 0.0000 48633.1235 0.0000 48633.1235 48633.1235 0.0000 LINE MINIMIZER BRACKET: DX 0.00012358 2.06385e-05 DU -7.47927 0.187128 DUDX -119374 -987.655 19130.6 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 1962.0801 4535.3196 4808.4736 798.8641 -48.6280 -1015.0312 0.0000 37591.8583 0.0000 48632.9365 0.0000 48632.9365 48632.9365 0.0000 LINE MINIMIZER BRACKET: DX 0.00012358 2.06385e-06 DU -7.47927 9.95542e-05 DUDX -119374 -987.655 1020.76 LINE MINIMIZER REDUCING GRADIENT FROM 93806.1 TO 93.8061 PRESSURE: 810 0 0 0 0 0 0 0 0 0 GPRESSURE: 810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 810 1968.6119 4527.3836 4854.9876 803.0546 -48.5978 -1032.6812 0.0000 37588.9169 0.0000 48661.6756 0.0000 48661.6756 48661.6756 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000435993 DU 0 28.7391 DUDX -93806.1 -93806.1 230161 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 1962.9416 4532.6109 4809.8714 799.6391 -48.6194 -1020.6896 0.0000 37590.9907 0.0000 48626.7446 0.0000 48626.7446 48626.7446 0.0000 LINE MINIMIZER BRACKET: DX 0.000128031 0.000307962 DU -6.19194 34.931 DUDX -93806.1 -2019.08 230161 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 1963.2793 4532.0071 4811.6930 799.8796 -48.6174 -1021.9917 0.0000 37590.7825 0.0000 48627.0324 0.0000 48627.0324 48627.0324 0.0000 LINE MINIMIZER BRACKET: DX 0.000128031 3.07962e-05 DU -6.19194 0.287853 DUDX -93806.1 -2019.08 20745.6 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 1962.9731 4532.5497 4810.0272 799.6622 -48.6192 -1020.8209 0.0000 37590.9699 0.0000 48626.7419 0.0000 48626.7419 48626.7419 0.0000 LINE MINIMIZER BRACKET: DX 3.07962e-06 2.77166e-05 DU -0.00268322 0.290536 DUDX -2019.08 248.68 20745.6 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 1962.9696 4532.5565 4810.0096 799.6596 -48.6193 -1020.8063 0.0000 37590.9722 0.0000 48626.7418 0.0000 48626.7418 48626.7418 0.0000 LINE MINIMIZER BRACKET: DX 2.73772e-06 3.41903e-07 DU -0.00275453 7.13103e-05 DUDX -2019.08 -3.19313 248.68 LINE MINIMIZER REDUCING GRADIENT FROM 117502 TO 117.502 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 1966.0145 4523.2918 4818.3213 812.3270 -48.6384 -1034.5557 0.0000 37588.0432 0.0000 48624.8036 0.0000 48624.8036 48624.8036 0.0000 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 1979.9229 4519.8429 4884.9296 829.3302 -48.6542 -1045.1917 0.0000 37585.1504 0.0000 48705.3301 0.0000 48705.3301 48705.3301 0.0000 LINE MINIMIZER BRACKET: DX 0.000349793 0.000349793 DU -1.93818 80.5264 DUDX -117502 110430 350017 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 1963.2510 4526.9752 4807.3445 805.7671 -48.6297 -1028.3786 0.0000 37589.4332 0.0000 48615.7627 0.0000 48615.7627 48615.7627 0.0000 LINE MINIMIZER BRACKET: DX 0.000183253 0.00016654 DU -10.9791 9.04096 DUDX -117502 -1080.59 110430 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 1963.4188 4526.5474 4807.8539 806.3793 -48.6306 -1029.0270 0.0000 37589.2939 0.0000 48615.8356 0.0000 48615.8356 48615.8356 0.0000 LINE MINIMIZER BRACKET: DX 0.000183253 1.6654e-05 DU -10.9791 0.0729726 DUDX -117502 -1080.59 9851.38 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 1963.2667 4526.9318 4807.3897 805.8279 -48.6298 -1028.4438 0.0000 37589.4192 0.0000 48615.7617 0.0000 48615.7617 48615.7617 0.0000 LINE MINIMIZER BRACKET: DX 1.6654e-06 1.49886e-05 DU -0.000957695 0.0739303 DUDX -1080.59 10.202 9851.38 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 149357 TO 149.357 PRESSURE: 820 0 0 0 0 0 0 0 0 0 GPRESSURE: 820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 820 1961.3048 4516.7102 5024.7778 807.8921 -48.6245 -1007.0686 0.0000 37589.4018 0.0000 48844.3936 0.0000 48844.3936 48844.3936 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000446754 DU 0 228.632 DUDX -149357 -149357 1.02593e+06 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 1962.3658 4525.9115 4805.0576 804.8762 -48.6291 -1026.6053 0.0000 37589.4168 0.0000 48612.3935 0.0000 48612.3935 48612.3935 0.0000 LINE MINIMIZER BRACKET: DX 5.04643e-05 0.000396289 DU -3.36821 232 DUDX -149357 16141.2 1.02593e+06 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 1962.4480 4526.0155 4804.9412 804.9568 -48.6291 -1026.7955 0.0000 37589.4171 0.0000 48612.3540 0.0000 48612.3540 48612.3540 0.0000 LINE MINIMIZER BRACKET: DX 4.54179e-05 5.04643e-06 DU -3.40776 0.0395506 DUDX -149357 -439.14 16141.2 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 1962.4397 4526.0051 4804.9493 804.9486 -48.6291 -1026.7765 0.0000 37589.4171 0.0000 48612.3542 0.0000 48612.3542 48612.3542 0.0000 LINE MINIMIZER BRACKET: DX 4.54179e-05 5.04643e-07 DU -3.40776 0.000273488 DUDX -149357 -439.14 1219.56 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 1962.4461 4526.0132 4804.9430 804.9550 -48.6291 -1026.7912 0.0000 37589.4171 0.0000 48612.3539 0.0000 48612.3539 48612.3539 0.0000 LINE MINIMIZER BRACKET: DX 1.12941e-07 3.91702e-07 DU -2.1054e-05 0.000294542 DUDX -439.14 -67.9056 1219.56 LINE MINIMIZER REDUCING GRADIENT FROM 46806.1 TO 46.8061 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 1965.5342 4510.0543 5229.8537 829.0961 -48.7380 -961.8938 0.0000 37589.3998 0.0000 49113.3064 0.0000 49113.3064 49113.3064 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017767 DU 0 500.952 DUDX -46806.1 -46806.1 602784 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 1957.4154 4522.5340 4806.3351 804.8593 -48.6400 -1022.0182 0.0000 37589.4138 0.0000 48609.8993 0.0000 48609.8993 48609.8993 0.0000 LINE MINIMIZER BRACKET: DX 0.00017767 0.00159903 DU -2.4546 503.407 DUDX -46806.1 19280.9 602784 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 1958.7589 4523.5036 4804.9774 804.8303 -48.6368 -1023.4468 0.0000 37589.4148 0.0000 48609.4015 0.0000 48609.4015 48609.4015 0.0000 LINE MINIMIZER BRACKET: DX 0.000125917 5.17524e-05 DU -2.95246 0.49786 DUDX -46806.1 -30.7725 19280.9 LINE MINIMIZER REDUCING GRADIENT FROM 31409.8 TO 31.4098 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 1984.1097 4512.9716 4975.6751 817.1312 -48.7442 -968.6581 0.0000 37589.3291 0.0000 48861.8144 0.0000 48861.8144 48861.8144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224632 DU 0 252.413 DUDX -31409.8 -31409.8 255440 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 1953.6081 4518.9681 4806.4594 804.9238 -48.6484 -1019.2307 0.0000 37589.4045 0.0000 48605.4847 0.0000 48605.4847 48605.4847 0.0000 LINE MINIMIZER BRACKET: DX 0.000245367 0.00200095 DU -3.91674 256.33 DUDX -31409.8 -446.175 255440 PRESSURE: 830 0 0 0 0 0 0 0 0 0 GPRESSURE: 830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 830 1950.8461 4515.8847 4810.7416 805.2250 -48.6579 -1015.4890 0.0000 37589.3962 0.0000 48607.9467 0.0000 48607.9467 48607.9467 0.0000 LINE MINIMIZER BRACKET: DX 0.000245367 0.000200095 DU -3.91674 2.46195 DUDX -31409.8 -446.175 25090.1 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 1953.2738 4518.6349 4806.7624 804.9448 -48.6494 -1018.8689 0.0000 37589.4036 0.0000 48605.5012 0.0000 48605.5012 48605.5012 0.0000 LINE MINIMIZER BRACKET: DX 0.000245367 2.00095e-05 DU -3.91674 0.0164636 DUDX -31409.8 -446.175 2096.96 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 1953.5484 4518.9091 4806.5107 804.9273 -48.6486 -1019.1673 0.0000 37589.4043 0.0000 48605.4839 0.0000 48605.4839 48605.4839 0.0000 LINE MINIMIZER BRACKET: DX 3.51774e-06 1.64918e-05 DU -0.000801292 0.0172648 DUDX -446.175 0.724433 2096.96 LINE MINIMIZER REDUCING GRADIENT FROM 37541.5 TO 37.5415 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 1999.2950 4516.5345 4888.2906 821.4378 -48.7188 -999.4049 0.0000 37589.1508 0.0000 48766.5850 0.0000 48766.5850 48766.5850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157643 DU 0 161.101 DUDX -37541.5 -37541.5 237368 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 1954.4094 4515.7366 4802.2378 806.1881 -48.6582 -1017.6673 0.0000 37589.3696 0.0000 48601.6159 0.0000 48601.6159 48601.6159 0.0000 LINE MINIMIZER BRACKET: DX 0.000211764 0.00136467 DU -3.86805 164.969 DUDX -37541.5 940.907 237368 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 1954.2491 4516.0142 4802.4418 806.0483 -48.6572 -1017.8327 0.0000 37589.3729 0.0000 48601.6364 0.0000 48601.6364 48601.6364 0.0000 LINE MINIMIZER BRACKET: DX 2.11764e-05 0.00136467 DU -0.0205166 164.969 DUDX -2888.54 940.907 237368 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 1954.3683 4515.8041 4802.2835 806.1534 -48.6579 -1017.7084 0.0000 37589.3704 0.0000 48601.6134 0.0000 48601.6134 48601.6134 0.0000 LINE MINIMIZER BRACKET: DX 1.59597e-05 5.21665e-06 DU -0.0230131 0.00249645 DUDX -2888.54 -2.04173 940.907 LINE MINIMIZER REDUCING GRADIENT FROM 36512.5 TO 36.5125 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 2005.1996 4518.9354 4886.9119 817.0913 -48.7050 -1043.5303 0.0000 37589.0441 0.0000 48724.9470 0.0000 48724.9470 48724.9470 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136085 DU 0 123.334 DUDX -36512.5 -36512.5 216642 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 1958.1140 4514.0290 4801.0180 806.7428 -48.6648 -1022.5226 0.0000 37589.3226 0.0000 48598.0390 0.0000 48598.0390 48598.0390 0.0000 LINE MINIMIZER BRACKET: DX 0.000195404 0.00116545 DU -3.57438 126.908 DUDX -36512.5 -44.797 216642 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 1960.9186 4513.3252 4802.4023 807.2507 -48.6689 -1025.2177 0.0000 37589.2943 0.0000 48599.3046 0.0000 48599.3046 48599.3046 0.0000 LINE MINIMIZER BRACKET: DX 0.000195404 0.000116545 DU -3.57438 1.26559 DUDX -36512.5 -44.797 21769.2 PRESSURE: 840 0 0 0 0 0 0 0 0 0 GPRESSURE: 840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 840 1958.3753 4513.9466 4801.0844 806.7883 -48.6652 -1022.7980 0.0000 37589.3198 0.0000 48598.0513 0.0000 48598.0513 48598.0513 0.0000 LINE MINIMIZER BRACKET: DX 0.000195404 1.16545e-05 DU -3.57438 0.0122604 DUDX -36512.5 -44.797 2134.85 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 1958.1400 4514.0206 4801.0240 806.7473 -48.6649 -1022.5502 0.0000 37589.3224 0.0000 48598.0392 0.0000 48598.0392 48598.0392 0.0000 LINE MINIMIZER BRACKET: DX 0.000195404 1.16545e-06 DU -3.57438 0.000135488 DUDX -36512.5 -44.797 173.148 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 1958.1176 4514.0278 4801.0189 806.7434 -48.6648 -1022.5264 0.0000 37589.3225 0.0000 48598.0390 0.0000 48598.0390 48598.0390 0.0000 LINE MINIMIZER BRACKET: DX 1.62088e-07 1.00336e-06 DU -4.5357e-05 0.000180845 DUDX -44.797 -14.4861 173.148 LINE MINIMIZER REDUCING GRADIENT FROM 39557.3 TO 39.5573 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 2016.0050 4506.4294 4951.8499 820.3147 -48.6868 -1035.1307 0.0000 37588.8328 0.0000 48799.6143 0.0000 48799.6143 48799.6143 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112533 DU 0 201.575 DUDX -39557.3 -39557.3 371252 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 1961.3921 4511.8337 4800.2056 807.0843 -48.6671 -1024.8775 0.0000 37589.2731 0.0000 48596.2444 0.0000 48596.2444 48596.2444 0.0000 LINE MINIMIZER BRACKET: DX 0.000112533 0.0010128 DU -1.79459 203.37 DUDX -39557.3 7579.15 371252 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 1960.8264 4512.1659 4800.0703 807.0134 -48.6667 -1024.5149 0.0000 37589.2811 0.0000 48596.1754 0.0000 48596.1754 48596.1754 0.0000 LINE MINIMIZER BRACKET: DX 9.44065e-05 1.81266e-05 DU -1.86359 0.068998 DUDX -39557.3 23.9102 7579.15 LINE MINIMIZER REDUCING GRADIENT FROM 49422.9 TO 49.4229 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 2006.0836 4500.5357 4894.1994 825.5049 -48.7212 -1029.8070 0.0000 37588.7090 0.0000 48736.5043 0.0000 48736.5043 48736.5043 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000835677 DU 0 140.329 DUDX -49422.9 -49422.9 369254 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 1963.1918 4509.3120 4798.5374 808.4523 -48.6730 -1026.0769 0.0000 37589.2154 0.0000 48593.9592 0.0000 48593.9592 48593.9592 0.0000 LINE MINIMIZER BRACKET: DX 9.50137e-05 0.000740663 DU -2.21619 142.545 DUDX -49422.9 2645.59 369254 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 1962.9232 4509.5799 4798.5374 808.3004 -48.6723 -1025.9318 0.0000 37589.2219 0.0000 48593.9585 0.0000 48593.9585 48593.9585 0.0000 LINE MINIMIZER BRACKET: DX 8.55124e-05 9.50137e-06 DU -2.21687 0.000683097 DUDX -49422.9 -2525.98 2645.59 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 1963.0529 4509.4492 4798.5331 808.3740 -48.6726 -1026.0027 0.0000 37589.2187 0.0000 48593.9527 0.0000 48593.9527 48593.9527 0.0000 LINE MINIMIZER BRACKET: DX 4.61921e-06 4.88216e-06 DU -0.00583294 0.00651604 DUDX -2525.98 -10.7118 2645.59 LINE MINIMIZER REDUCING GRADIENT FROM 20324 TO 20.324 PRESSURE: 850 0 0 0 0 0 0 0 0 0 GPRESSURE: 850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 850 1959.4232 4502.1729 4867.2777 816.4890 -48.7056 -997.3425 0.0000 37588.5279 0.0000 48687.8426 0.0000 48687.8426 48687.8426 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174404 DU 0 93.8899 DUDX -20324 -20324 129466 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 1959.9536 4507.1099 4798.2555 808.8023 -48.6772 -1023.0982 0.0000 37589.1238 0.0000 48591.4697 0.0000 48591.4697 48591.4697 0.0000 LINE MINIMIZER BRACKET: DX 0.000238987 0.00150505 DU -2.48296 96.3729 DUDX -20324 -414.188 129466 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 1958.4260 4505.8565 4799.6149 809.1833 -48.6800 -1021.1055 0.0000 37589.0639 0.0000 48592.3592 0.0000 48592.3592 48592.3592 0.0000 LINE MINIMIZER BRACKET: DX 0.000238987 0.000150505 DU -2.48296 0.889444 DUDX -20324 -414.188 12251 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 1959.7861 4506.9769 4798.3377 808.8366 -48.6775 -1022.9046 0.0000 37589.1177 0.0000 48591.4729 0.0000 48591.4729 48591.4729 0.0000 LINE MINIMIZER BRACKET: DX 0.000238987 1.50505e-05 DU -2.48296 0.00313321 DUDX -20324 -414.188 848.014 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 1959.8975 4507.0654 4798.2815 808.8136 -48.6773 -1023.0339 0.0000 37589.1217 0.0000 48591.4686 0.0000 48591.4686 48591.4686 0.0000 LINE MINIMIZER BRACKET: DX 5.0081e-06 1.00424e-05 DU -0.00112819 0.0042614 DUDX -414.188 5.70486 848.014 LINE MINIMIZER REDUCING GRADIENT FROM 25606.2 TO 25.6062 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 1946.7834 4497.5298 4863.6168 810.7126 -48.7019 -995.0247 0.0000 37588.3600 0.0000 48663.2760 0.0000 48663.2760 48663.2760 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122983 DU 0 71.8075 DUDX -25606.2 -25606.2 142007 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 1955.5747 4504.3425 4799.9273 808.3853 -48.6810 -1019.4880 0.0000 37589.0051 0.0000 48589.0659 0.0000 48589.0659 48589.0659 0.0000 LINE MINIMIZER BRACKET: DX 0.00018746 0.00104237 DU -2.40266 74.2101 DUDX -25606.2 -10.6092 142007 LINE MINIMIZER REDUCING GRADIENT FROM 27484.3 TO 27.4843 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 1951.1557 4497.2080 4851.6273 820.8030 -48.7580 -1000.2598 0.0000 37588.1584 0.0000 48659.9346 0.0000 48659.9346 48659.9346 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104852 DU 0 70.8687 DUDX -27484.3 -27484.3 159245 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 1953.4970 4502.4524 4798.5100 809.7501 -48.6922 -1017.3725 0.0000 37588.8823 0.0000 48587.0271 0.0000 48587.0271 48587.0271 0.0000 LINE MINIMIZER BRACKET: DX 0.000151555 0.000896962 DU -2.03878 72.9074 DUDX -27484.3 552.224 159245 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 1953.6829 4502.6284 4798.5121 809.6070 -48.6911 -1017.5939 0.0000 37588.8945 0.0000 48587.0398 0.0000 48587.0398 48587.0398 0.0000 LINE MINIMIZER BRACKET: DX 1.51555e-05 0.000896962 DU -0.0127003 72.9074 DUDX -2243.54 552.224 159245 PRESSURE: 860 0 0 0 0 0 0 0 0 0 GPRESSURE: 860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 860 1953.5335 4502.4872 4798.5080 809.7216 -48.6920 -1017.4167 0.0000 37588.8847 0.0000 48587.0263 0.0000 48587.0263 48587.0263 0.0000 LINE MINIMIZER BRACKET: DX 1.21455e-05 3.01003e-06 DU -0.0135498 0.000849472 DUDX -2243.54 -2.87795 552.224 LINE MINIMIZER REDUCING GRADIENT FROM 39181.7 TO 39.1817 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 1956.2271 4504.7360 4855.9664 813.2599 -48.7196 -1018.8990 0.0000 37588.0109 0.0000 48650.5816 0.0000 48650.5816 48650.5816 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000687689 DU 0 63.5553 DUDX -39181.7 -39181.7 222947 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 1952.7317 4501.9640 4798.7210 809.6768 -48.6961 -1018.1355 0.0000 37588.7541 0.0000 48585.0160 0.0000 48585.0160 48585.0160 0.0000 LINE MINIMIZER BRACKET: DX 0.000102374 0.000585315 DU -2.01027 65.5656 DUDX -39181.7 -26.3909 222947 LINE MINIMIZER REDUCING GRADIENT FROM 40638.5 TO 40.6385 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 1957.7711 4509.5069 4862.5149 810.5307 -48.7083 -1040.2493 0.0000 37587.8821 0.0000 48639.2481 0.0000 48639.2481 48639.2481 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000624075 DU 0 54.2321 DUDX -40638.5 -40638.5 215124 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 1952.2970 4502.3334 4801.2414 809.3248 -48.6981 -1022.1452 0.0000 37588.6146 0.0000 48582.9680 0.0000 48582.9680 48582.9680 0.0000 LINE MINIMIZER BRACKET: DX 9.94268e-05 0.000524648 DU -2.04807 56.2802 DUDX -40638.5 -470.916 215124 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 1952.2553 4502.6558 4803.7243 809.2129 -48.6991 -1024.1863 0.0000 37588.5410 0.0000 48583.5040 0.0000 48583.5040 48583.5040 0.0000 LINE MINIMIZER BRACKET: DX 9.94268e-05 5.24648e-05 DU -2.04807 0.535999 DUDX -40638.5 -470.916 20926.7 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 1952.2870 4502.3617 4801.4536 809.3113 -48.6982 -1022.3516 0.0000 37588.6072 0.0000 48582.9711 0.0000 48582.9711 48582.9711 0.0000 LINE MINIMIZER BRACKET: DX 9.94268e-05 5.24648e-06 DU -2.04807 0.0030984 DUDX -40638.5 -470.916 1662.96 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 1952.2947 4502.3396 4801.2878 809.3218 -48.6981 -1022.1910 0.0000 37588.6129 0.0000 48582.9676 0.0000 48582.9676 48582.9676 0.0000 LINE MINIMIZER BRACKET: DX 1.16377e-06 4.08271e-06 DU -0.000331902 0.00343031 DUDX -470.916 2.30321 1662.96 LINE MINIMIZER REDUCING GRADIENT FROM 27030.9 TO 27.0309 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 1966.9352 4505.6149 4820.0345 815.1819 -48.7203 -1039.4473 0.0000 37587.7073 0.0000 48607.3061 0.0000 48607.3061 48607.3061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000869925 DU 0 24.3385 DUDX -27030.9 -27030.9 82854.7 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 1954.1520 4502.0475 4800.8446 810.3298 -48.7035 -1026.9759 0.0000 37588.3896 0.0000 48580.0841 0.0000 48580.0841 48580.0841 0.0000 LINE MINIMIZER BRACKET: DX 0.000213738 0.000656187 DU -2.88354 27.2221 DUDX -27030.9 41.4649 82854.7 PRESSURE: 870 0 0 0 0 0 0 0 0 0 GPRESSURE: 870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 870 1953.9156 4502.0445 4800.7401 810.2163 -48.7030 -1026.5133 0.0000 37588.4118 0.0000 48580.1121 0.0000 48580.1121 48580.1121 0.0000 LINE MINIMIZER BRACKET: DX 2.13738e-05 0.000656187 DU -0.028 27.2221 DUDX -2663.67 41.4649 82854.7 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 1954.1279 4502.0468 4800.8327 810.3183 -48.7035 -1026.9298 0.0000 37588.3919 0.0000 48580.0844 0.0000 48580.0844 48580.0844 0.0000 LINE MINIMIZER BRACKET: DX 2.13738e-06 0.000656187 DU -0.000337044 27.2221 DUDX -229.026 41.4649 82854.7 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 1954.1495 4502.0474 4800.8434 810.3286 -48.7035 -1026.9711 0.0000 37588.3898 0.0000 48580.0841 0.0000 48580.0841 48580.0841 0.0000 LINE MINIMIZER BRACKET: DX 2.22505e-07 0.000656187 DU -4.12031e-05 27.2221 DUDX 13.3065 41.4649 82854.7 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 1954.1520 4502.0475 4800.8446 810.3298 -48.7035 -1026.9759 0.0000 37588.3896 0.0000 48580.0841 0.0000 48580.0841 48580.0841 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 20252.9 TO 20.2529 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 1956.4205 4503.2106 4833.7397 811.5897 -48.7009 -1028.9621 0.0000 37587.5070 0.0000 48614.8046 0.0000 48614.8046 48614.8046 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105711 DU 0 34.7205 DUDX -20252.9 -20252.9 85838.2 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 1953.3072 4501.5658 4801.2680 810.0998 -48.7030 -1027.7272 0.0000 37588.2205 0.0000 48578.0311 0.0000 48578.0311 48578.0311 0.0000 LINE MINIMIZER BRACKET: DX 0.000201606 0.000855505 DU -2.05296 36.7735 DUDX -20252.9 -72.4772 85838.2 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 1953.1295 4501.4618 4802.2803 810.0692 -48.7028 -1027.9931 0.0000 37588.1489 0.0000 48578.3938 0.0000 48578.3938 48578.3938 0.0000 LINE MINIMIZER BRACKET: DX 0.000201606 8.55505e-05 DU -2.05296 0.36265 DUDX -20252.9 -72.4772 8554.02 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 1953.2846 4501.5527 4801.3468 810.0950 -48.7030 -1027.7552 0.0000 37588.2133 0.0000 48578.0342 0.0000 48578.0342 48578.0342 0.0000 LINE MINIMIZER BRACKET: DX 0.000201606 8.55505e-06 DU -2.05296 0.00303294 DUDX -20252.9 -72.4772 789.105 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 1953.3049 4501.5645 4801.2756 810.0993 -48.7030 -1027.7301 0.0000 37588.2198 0.0000 48578.0310 0.0000 48578.0310 48578.0310 0.0000 LINE MINIMIZER BRACKET: DX 8.55505e-07 7.69954e-06 DU -7.44557e-05 0.0031074 DUDX -72.4772 13.6627 789.105 LINE MINIMIZER REDUCING GRADIENT FROM 22308.4 TO 22.3084 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 1949.0552 4498.1977 4821.3764 810.8625 -48.6955 -1017.9817 0.0000 37587.3712 0.0000 48600.1859 0.0000 48600.1859 48600.1859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000898995 DU 0 22.1549 DUDX -22308.4 -22308.4 71127.7 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 880 1950.6234 4499.9816 4801.6920 809.9560 -48.7013 -1025.9026 0.0000 37588.0176 0.0000 48575.6668 0.0000 48575.6668 48575.6668 0.0000 LINE MINIMIZER BRACKET: DX 0.000213569 0.000685427 DU -2.36427 24.5192 DUDX -22308.4 141.849 71127.7 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 1950.8448 4500.1180 4801.5262 809.9612 -48.7015 -1026.0990 0.0000 37588.0378 0.0000 48575.6876 0.0000 48575.6876 48575.6876 0.0000 LINE MINIMIZER BRACKET: DX 2.13569e-05 0.000685427 DU -0.0208514 24.5192 DUDX -2096.31 141.849 71127.7 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 1950.6451 4499.9951 4801.6742 809.9565 -48.7013 -1025.9224 0.0000 37588.0197 0.0000 48575.6667 0.0000 48575.6667 48575.6667 0.0000 LINE MINIMIZER BRACKET: DX 1.92212e-05 2.13569e-06 DU -0.0208761 2.46958e-05 DUDX -2096.31 -81.8967 141.849 LINE MINIMIZER REDUCING GRADIENT FROM 20368.7 TO 20.3687 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 1951.9593 4499.0005 4830.4119 808.4301 -48.6793 -1019.5977 0.0000 37587.1662 0.0000 48608.6910 0.0000 48608.6910 48608.6910 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000931841 DU 0 33.0242 DUDX -20368.7 -20368.7 88420.9 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 1949.7760 4499.2319 4801.6981 809.2505 -48.6973 -1025.1162 0.0000 37587.8634 0.0000 48574.0064 0.0000 48574.0064 48574.0064 0.0000 LINE MINIMIZER BRACKET: DX 0.000170049 0.000761792 DU -1.66031 34.6845 DUDX -20368.7 756.257 88420.9 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 1949.8408 4499.2966 4801.5842 809.3122 -48.6977 -1025.2037 0.0000 37587.8790 0.0000 48574.0114 0.0000 48574.0114 48574.0114 0.0000 LINE MINIMIZER BRACKET: DX 1.70049e-05 0.000761792 DU -0.00492831 34.6845 DUDX -1332.55 756.257 88420.9 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 1949.7989 4499.2550 4801.6541 809.2726 -48.6975 -1025.1480 0.0000 37587.8690 0.0000 48574.0041 0.0000 48574.0041 48574.0041 0.0000 LINE MINIMIZER BRACKET: DX 1.08581e-05 6.14685e-06 DU -0.00723553 0.00230722 DUDX -1332.55 1.83606 756.257 LINE MINIMIZER REDUCING GRADIENT FROM 41318.4 TO 41.3184 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 1955.2911 4499.4531 4864.6490 811.5438 -48.6977 -1031.0146 0.0000 37587.0064 0.0000 48638.2310 0.0000 48638.2310 48638.2310 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000603339 DU 0 64.2268 DUDX -41318.4 -41318.4 231107 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 1949.7095 4498.9056 4801.8337 809.2042 -48.6975 -1026.2501 0.0000 37587.7480 0.0000 48572.4534 0.0000 48572.4534 48572.4534 0.0000 LINE MINIMIZER BRACKET: DX 8.43503e-05 0.000518989 DU -1.55076 65.7776 DUDX -41318.4 4300.12 231107 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 1949.7061 4498.9353 4801.6713 809.2048 -48.6975 -1026.1440 0.0000 37587.7601 0.0000 48572.4360 0.0000 48572.4360 48572.4360 0.0000 LINE MINIMIZER BRACKET: DX 7.59153e-05 8.43503e-06 DU -1.56812 0.0173634 DUDX -41318.4 -191.358 4300.12 PRESSURE: 890 0 0 0 0 0 0 0 0 0 GPRESSURE: 890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 890 1949.7063 4498.9323 4801.6861 809.2046 -48.6975 -1026.1547 0.0000 37587.7589 0.0000 48572.4360 0.0000 48572.4360 48572.4360 0.0000 LINE MINIMIZER BRACKET: DX 7.59153e-05 8.43503e-07 DU -1.56812 1.47625e-05 DUDX -41318.4 -191.358 258.567 LINE MINIMIZER REDUCING GRADIENT FROM 21814.9 TO 21.8149 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 1969.0275 4504.9209 4840.6391 807.9364 -48.6719 -1047.4874 0.0000 37586.8370 0.0000 48613.2016 0.0000 48613.2016 48613.2016 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108456 DU 0 40.7656 DUDX -21814.9 -21814.9 94787.7 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 1951.9489 4499.3565 4802.1736 808.4855 -48.6928 -1030.5369 0.0000 37587.5891 0.0000 48570.3239 0.0000 48570.3239 48570.3239 0.0000 LINE MINIMIZER BRACKET: DX 0.000199146 0.000885409 DU -2.1121 42.8777 DUDX -21814.9 548.662 94787.7 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 1951.6982 4499.3005 4801.9844 808.5474 -48.6933 -1030.1081 0.0000 37587.6060 0.0000 48570.3351 0.0000 48570.3351 48570.3351 0.0000 LINE MINIMIZER BRACKET: DX 1.99146e-05 0.000885409 DU -0.0111591 42.8777 DUDX -1672.47 548.662 94787.7 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 1951.8863 4499.3424 4802.1239 808.5006 -48.6929 -1030.4310 0.0000 37587.5933 0.0000 48570.3226 0.0000 48570.3226 48570.3226 0.0000 LINE MINIMIZER BRACKET: DX 1.49884e-05 4.92621e-06 DU -0.0124647 0.00130564 DUDX -1672.47 -0.429267 548.662 LINE MINIMIZER REDUCING GRADIENT FROM 33031 TO 33.031 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 1969.0217 4508.9112 4856.7453 807.2606 -48.6743 -1056.0461 0.0000 37586.6495 0.0000 48623.8679 0.0000 48623.8679 48623.8679 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000703374 DU 0 53.5453 DUDX -33031 -33031 176045 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 1953.2601 4500.2607 4803.2069 807.9583 -48.6901 -1034.7986 0.0000 37587.4499 0.0000 48568.6472 0.0000 48568.6472 48568.6472 0.0000 LINE MINIMIZER BRACKET: DX 0.00010642 0.000596954 DU -1.6754 55.2207 DUDX -33031 1486.12 176045 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 1953.1032 4500.1605 4802.9754 808.0065 -48.6904 -1034.3698 0.0000 37587.4642 0.0000 48568.6497 0.0000 48568.6497 48568.6497 0.0000 LINE MINIMIZER BRACKET: DX 1.0642e-05 0.000596954 DU -0.00247779 55.2207 DUDX -1947.28 1486.12 176045 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 1953.1918 4500.2172 4803.1035 807.9790 -48.6902 -1034.6135 0.0000 37587.4562 0.0000 48568.6439 0.0000 48568.6439 48568.6439 0.0000 LINE MINIMIZER BRACKET: DX 6.04175e-06 4.60029e-06 DU -0.00579974 0.00332195 DUDX -1947.28 2.56989 1486.12 LINE MINIMIZER REDUCING GRADIENT FROM 24769 TO 24.769 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 1963.0985 4512.6849 4846.0581 806.0031 -48.6614 -1042.1076 0.0000 37586.4436 0.0000 48623.5192 0.0000 48623.5192 48623.5192 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000915036 DU 0 54.8753 DUDX -24769 -24769 143139 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0329373 s/step 0.381219 days/ns 90.7305 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 1953.6129 4501.4977 4802.1459 807.2034 -48.6860 -1036.0801 0.0000 37587.3076 0.0000 48567.0014 0.0000 48567.0014 48567.0014 0.0000 LINE MINIMIZER BRACKET: DX 0.00013373 0.000781305 DU -1.64252 56.5178 DUDX -24769 217.85 143139 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 1953.5548 4501.3613 4802.1288 807.2734 -48.6864 -1035.9392 0.0000 37587.3225 0.0000 48567.0152 0.0000 48567.0152 48567.0152 0.0000 LINE MINIMIZER BRACKET: DX 1.3373e-05 0.000781305 DU -0.0138187 56.5178 DUDX -2283.25 217.85 143139 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 1953.6069 4501.4840 4802.1431 807.2103 -48.6860 -1036.0661 0.0000 37587.3091 0.0000 48567.0013 0.0000 48567.0013 48567.0013 0.0000 LINE MINIMIZER BRACKET: DX 1.20357e-05 1.3373e-06 DU -0.0139382 0.00011957 DUDX -2283.25 -32.2614 217.85 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 1953.6077 4501.4858 4802.1434 807.2094 -48.6860 -1036.0680 0.0000 37587.3089 0.0000 48567.0013 0.0000 48567.0013 48567.0013 0.0000 LINE MINIMIZER BRACKET: DX 1.20357e-05 1.77293e-07 DU -0.0139382 5.00105e-06 DUDX -2283.25 -32.2614 0.897077 LINE MINIMIZER REDUCING GRADIENT FROM 25870.1 TO 25.8701 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 1949.7605 4510.5069 4846.6915 808.6529 -48.6894 -1027.5086 0.0000 37586.2290 0.0000 48625.6427 0.0000 48625.6427 48625.6427 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000864598 DU 0 58.6414 DUDX -25870.1 -25870.1 157023 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 1952.1167 4502.2756 4800.8129 807.0776 -48.6865 -1035.2681 0.0000 37587.1593 0.0000 48565.4874 0.0000 48565.4874 48565.4874 0.0000 LINE MINIMIZER BRACKET: DX 0.000119362 0.000745236 DU -1.5139 60.1553 DUDX -25870.1 502.654 157023 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 1952.2518 4502.1901 4800.8352 807.0859 -48.6865 -1035.3536 0.0000 37587.1743 0.0000 48565.4971 0.0000 48565.4971 48565.4971 0.0000 LINE MINIMIZER BRACKET: DX 1.19362e-05 0.000745236 DU -0.00977663 60.1553 DUDX -2133.49 502.654 157023 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 1952.1421 4502.2592 4800.8153 807.0791 -48.6865 -1035.2845 0.0000 37587.1622 0.0000 48565.4869 0.0000 48565.4869 48565.4869 0.0000 LINE MINIMIZER BRACKET: DX 9.66652e-06 2.26967e-06 DU -0.010281 0.000504338 DUDX -2133.49 1.44177 502.654 LINE MINIMIZER REDUCING GRADIENT FROM 20745.4 TO 20.7454 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 1941.7458 4507.8650 4844.9158 802.0826 -48.6366 -1015.0014 0.0000 37585.9563 0.0000 48618.9277 0.0000 48618.9277 48618.9277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106282 DU 0 53.4409 DUDX -20745.4 -20745.4 120715 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 1949.5201 4502.4836 4800.3705 805.8779 -48.6792 -1032.6825 0.0000 37586.9856 0.0000 48563.8761 0.0000 48563.8761 48563.8761 0.0000 LINE MINIMIZER BRACKET: DX 0.000155211 0.000907605 DU -1.6108 55.0517 DUDX -20745.4 16.17 120715 LINE MINIMIZER REDUCING GRADIENT FROM 30146.3 TO 30.1463 PRESSURE: 910 0 0 0 0 0 0 0 0 0 GPRESSURE: 910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 910 1941.1657 4503.9147 4850.5855 802.2278 -48.6401 -1015.9220 0.0000 37585.6908 0.0000 48619.0223 0.0000 48619.0223 48619.0223 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000728394 DU 0 55.1463 DUDX -30146.3 -30146.3 174960 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 1947.2844 4502.1530 4800.5573 804.9700 -48.6736 -1030.7343 0.0000 37586.8005 0.0000 48562.3573 0.0000 48562.3573 48562.3573 0.0000 LINE MINIMIZER BRACKET: DX 0.000103718 0.000624676 DU -1.51872 56.665 DUDX -30146.3 850.16 174960 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 1947.4922 4502.1781 4800.4302 805.0548 -48.6742 -1030.9356 0.0000 37586.8191 0.0000 48562.3646 0.0000 48562.3646 48562.3646 0.0000 LINE MINIMIZER BRACKET: DX 1.03718e-05 0.000624676 DU -0.00725392 56.665 DUDX -2244.9 850.16 174960 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 1947.3411 4502.1597 4800.5201 804.9932 -48.6738 -1030.7897 0.0000 37586.8056 0.0000 48562.3561 0.0000 48562.3561 48562.3561 0.0000 LINE MINIMIZER BRACKET: DX 7.52658e-06 2.84526e-06 DU -0.00850444 0.00125052 DUDX -2244.9 1.27916 850.16 LINE MINIMIZER REDUCING GRADIENT FROM 18174.5 TO 18.1745 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 1961.3658 4501.9768 4846.2997 802.1833 -48.6329 -1023.3598 0.0000 37585.3239 0.0000 48625.1568 0.0000 48625.1568 48625.1568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121521 DU 0 62.8007 DUDX -18174.5 -18174.5 118439 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 1948.1020 4501.5979 4799.3334 804.1940 -48.6685 -1030.2020 0.0000 37586.6121 0.0000 48560.9690 0.0000 48560.9690 48560.9690 0.0000 LINE MINIMIZER BRACKET: DX 0.000158087 0.00105712 DU -1.38713 64.1879 DUDX -18174.5 593.379 118439 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 1948.0116 4501.6469 4799.3514 804.2679 -48.6690 -1030.2658 0.0000 37586.6314 0.0000 48560.9743 0.0000 48560.9743 48560.9743 0.0000 LINE MINIMIZER BRACKET: DX 1.58087e-05 0.00105712 DU -0.00534813 64.1879 DUDX -1274.3 593.379 118439 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 1948.0729 4501.6133 4799.3367 804.2174 -48.6687 -1030.2225 0.0000 37586.6183 0.0000 48560.9676 0.0000 48560.9676 48560.9676 0.0000 LINE MINIMIZER BRACKET: DX 1.07745e-05 5.0342e-06 DU -0.00674213 0.001394 DUDX -1274.3 -1.12938 593.379 LINE MINIMIZER REDUCING GRADIENT FROM 23396.1 TO 23.3961 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 1968.9327 4503.2756 4857.7759 800.9316 -48.6419 -1042.2528 0.0000 37585.0336 0.0000 48625.0547 0.0000 48625.0547 48625.0547 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000947387 DU 0 64.0872 DUDX -23396.1 -23396.1 147843 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 1949.6100 4501.2527 4799.8103 803.4152 -48.6652 -1032.1676 0.0000 37586.4139 0.0000 48559.6693 0.0000 48559.6693 48559.6693 0.0000 LINE MINIMIZER BRACKET: DX 0.00012173 0.000825657 DU -1.29831 65.3855 DUDX -23396.1 1951.25 147843 PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 920 1949.4412 4501.2814 4799.6579 803.4900 -48.6656 -1031.9784 0.0000 37586.4344 0.0000 48559.6608 0.0000 48559.6608 48559.6608 0.0000 LINE MINIMIZER BRACKET: DX 0.000109557 1.2173e-05 DU -1.3068 0.00848464 DUDX -23396.1 -551.515 1951.25 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 1949.4782 4501.2749 4799.6895 803.4733 -48.6655 -1032.0203 0.0000 37586.4299 0.0000 48559.6600 0.0000 48559.6600 48559.6600 0.0000 LINE MINIMIZER BRACKET: DX 2.68862e-06 9.48437e-06 DU -0.000723568 0.00920821 DUDX -551.515 1.91404 1951.25 LINE MINIMIZER REDUCING GRADIENT FROM 18988.9 TO 18.9889 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 1977.3752 4504.5554 4862.4064 799.3938 -48.6058 -1047.2674 0.0000 37584.6963 0.0000 48632.5540 0.0000 48632.5540 48632.5540 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118069 DU 0 72.8939 DUDX -18988.9 -18988.9 136490 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 1951.6507 4501.0627 4799.8695 802.5006 -48.6585 -1034.2219 0.0000 37586.2252 0.0000 48558.4282 0.0000 48558.4282 48558.4282 0.0000 LINE MINIMIZER BRACKET: DX 0.000138863 0.00104183 DU -1.23182 74.1257 DUDX -18988.9 1174.89 136490 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 1951.4203 4501.0769 4799.7572 802.5917 -48.6592 -1034.0066 0.0000 37586.2456 0.0000 48558.4257 0.0000 48558.4257 48558.4257 0.0000 LINE MINIMIZER BRACKET: DX 0.000124977 1.38863e-05 DU -1.23432 0.00249567 DUDX -18988.9 -821.421 1174.89 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 1951.5144 4501.0709 4799.8007 802.5541 -48.6589 -1034.0951 0.0000 37586.2372 0.0000 48558.4234 0.0000 48558.4234 48558.4234 0.0000 LINE MINIMIZER BRACKET: DX 5.69673e-06 8.18955e-06 DU -0.00230388 0.00479955 DUDX -821.421 -1.891 1174.89 LINE MINIMIZER REDUCING GRADIENT FROM 20584.1 TO 20.5841 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 1970.4072 4499.3691 4842.8540 805.7750 -48.6365 -1038.6187 0.0000 37584.3890 0.0000 48615.5390 0.0000 48615.5390 48615.5390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111538 DU 0 57.1156 DUDX -20584.1 -20584.1 117273 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 1952.9475 4500.1858 4798.9348 802.6800 -48.6558 -1035.1831 0.0000 37585.9712 0.0000 48556.8804 0.0000 48556.8804 48556.8804 0.0000 LINE MINIMIZER BRACKET: DX 0.000159901 0.000955478 DU -1.54301 58.6586 DUDX -20584.1 1189.45 117273 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 1952.7851 4500.2648 4798.9058 802.6620 -48.6561 -1035.0809 0.0000 37585.9978 0.0000 48556.8786 0.0000 48556.8786 48556.8786 0.0000 LINE MINIMIZER BRACKET: DX 0.000143911 1.59901e-05 DU -1.54482 0.00181612 DUDX -20584.1 -961.766 1189.45 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 1952.8572 4500.2292 4798.9156 802.6699 -48.6559 -1035.1268 0.0000 37585.9860 0.0000 48556.8752 0.0000 48556.8752 48556.8752 0.0000 LINE MINIMIZER BRACKET: DX 7.15063e-06 8.83951e-06 DU -0.00338913 0.00520525 DUDX -961.766 0.974079 1189.45 LINE MINIMIZER REDUCING GRADIENT FROM 20252.8 TO 20.2528 PRESSURE: 930 0 0 0 0 0 0 0 0 0 GPRESSURE: 930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 930 1951.5583 4502.4109 4853.9636 804.3092 -48.5928 -1021.4270 0.0000 37584.0602 0.0000 48626.2823 0.0000 48626.2823 48626.2823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116262 DU 0 69.4071 DUDX -20252.8 -20252.8 133100 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 1951.5571 4499.9553 4798.2991 802.3976 -48.6479 -1033.8253 0.0000 37585.7410 0.0000 48555.4768 0.0000 48555.4768 48555.4768 0.0000 LINE MINIMIZER BRACKET: DX 0.000147253 0.00101537 DU -1.39837 70.8054 DUDX -20252.8 1202.61 133100 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 1951.6724 4499.9756 4798.2529 802.4183 -48.6487 -1033.9610 0.0000 37585.7655 0.0000 48555.4748 0.0000 48555.4748 48555.4748 0.0000 LINE MINIMIZER BRACKET: DX 0.000132528 1.47253e-05 DU -1.40037 0.00199557 DUDX -20252.8 -926.069 1202.61 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 1951.6217 4499.9666 4798.2701 802.4091 -48.6484 -1033.9020 0.0000 37585.7548 0.0000 48555.4719 0.0000 48555.4719 48555.4719 0.0000 LINE MINIMIZER BRACKET: DX 6.42276e-06 8.30255e-06 DU -0.00297051 0.00496608 DUDX -926.069 2.92764 1202.61 LINE MINIMIZER REDUCING GRADIENT FROM 27346.7 TO 27.3467 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 1935.1963 4503.2736 4850.4630 803.4030 -48.5901 -1014.8671 0.0000 37583.7734 0.0000 48612.6519 0.0000 48612.6519 48612.6519 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000879419 DU 0 57.1801 DUDX -27346.7 -27346.7 153491 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 1947.7814 4499.7720 4798.7887 802.1258 -48.6398 -1031.5591 0.0000 37585.4602 0.0000 48553.7292 0.0000 48553.7292 48553.7292 0.0000 LINE MINIMIZER BRACKET: DX 0.000130183 0.000749236 DU -1.74266 58.9227 DUDX -27346.7 558.58 153491 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 1948.1435 4499.7809 4798.6203 802.1473 -48.6406 -1031.8008 0.0000 37585.4896 0.0000 48553.7401 0.0000 48553.7401 48553.7401 0.0000 LINE MINIMIZER BRACKET: DX 1.30183e-05 0.000749236 DU -0.0108772 58.9227 DUDX -2226.79 558.58 153491 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 1947.8535 4499.7736 4798.7529 802.1300 -48.6400 -1031.6077 0.0000 37585.4661 0.0000 48553.7285 0.0000 48553.7285 48553.7285 0.0000 LINE MINIMIZER BRACKET: DX 1.04103e-05 2.60803e-06 DU -0.0115773 0.000700059 DUDX -2226.79 0.698478 558.58 LINE MINIMIZER REDUCING GRADIENT FROM 19239.6 TO 19.2396 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 1939.4757 4499.8353 4845.5858 804.1031 -48.5631 -1002.8163 0.0000 37583.2966 0.0000 48620.9171 0.0000 48620.9171 48620.9171 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130076 DU 0 67.1886 DUDX -19239.6 -19239.6 122569 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 1945.5464 4499.1743 4797.0442 801.9177 -48.6295 -1028.2087 0.0000 37585.1704 0.0000 48552.0148 0.0000 48552.0148 48552.0148 0.0000 LINE MINIMIZER BRACKET: DX 0.000176506 0.00112425 DU -1.71373 68.9024 DUDX -19239.6 -141.886 122569 PRESSURE: 940 0 0 0 0 0 0 0 0 0 GPRESSURE: 940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 940 1944.2678 4498.8927 4797.2695 801.8599 -48.6229 -1025.9619 0.0000 37584.9823 0.0000 48552.6874 0.0000 48552.6874 48552.6874 0.0000 LINE MINIMIZER BRACKET: DX 0.000176506 0.000112425 DU -1.71373 0.672658 DUDX -19239.6 -141.886 12117.1 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 1945.4119 4499.1427 4797.0205 801.9092 -48.6289 -1027.9869 0.0000 37585.1515 0.0000 48552.0200 0.0000 48552.0200 48552.0200 0.0000 LINE MINIMIZER BRACKET: DX 0.000176506 1.12425e-05 DU -1.71373 0.00526599 DUDX -19239.6 -141.886 1081.33 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 1945.5307 4499.1706 4797.0409 801.9167 -48.6295 -1028.1829 0.0000 37585.1682 0.0000 48552.0147 0.0000 48552.0147 48552.0147 0.0000 LINE MINIMIZER BRACKET: DX 1.30689e-06 9.93562e-06 DU -4.57016e-05 0.00531169 DUDX -141.886 0.272028 1081.33 LINE MINIMIZER REDUCING GRADIENT FROM 29074.4 TO 29.0744 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 1944.4819 4500.6083 4868.5313 801.1333 -48.5586 -1024.1827 0.0000 37582.9301 0.0000 48624.9435 0.0000 48624.9435 48624.9435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000889442 DU 0 72.9288 DUDX -29074.4 -29074.4 187758 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 1944.4263 4498.8440 4797.5664 801.3703 -48.6202 -1028.1385 0.0000 37584.8738 0.0000 48550.3222 0.0000 48550.3222 48550.3222 0.0000 LINE MINIMIZER BRACKET: DX 0.000116415 0.000773027 DU -1.69254 74.6213 DUDX -29074.4 82.4582 187758 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 1944.5237 4498.8697 4797.3934 801.4189 -48.6211 -1028.1495 0.0000 37584.9032 0.0000 48550.3383 0.0000 48550.3383 48550.3383 0.0000 LINE MINIMIZER BRACKET: DX 1.16415e-05 0.000773027 DU -0.0161525 74.6213 DUDX -2855.1 82.4582 187758 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 1944.4359 4498.8465 4797.5479 801.3751 -48.6203 -1028.1397 0.0000 37584.8768 0.0000 48550.3224 0.0000 48550.3224 48550.3224 0.0000 LINE MINIMIZER BRACKET: DX 1.16415e-06 0.000773027 DU -0.000162303 74.6213 DUDX -211.482 82.4582 187758 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 1944.4281 4498.8445 4797.5630 801.3712 -48.6202 -1028.1387 0.0000 37584.8744 0.0000 48550.3222 0.0000 48550.3222 48550.3222 0.0000 LINE MINIMIZER BRACKET: DX 2.16322e-07 0.000773027 DU -1.7345e-05 74.6213 DUDX 27.8351 82.4582 187758 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 1944.4263 4498.8440 4797.5664 801.3703 -48.6202 -1028.1385 0.0000 37584.8738 0.0000 48550.3222 0.0000 48550.3222 48550.3222 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 26970.2 TO 26.9702 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 1963.9004 4504.6608 4854.1326 796.4561 -48.5274 -1049.0719 0.0000 37582.5445 0.0000 48604.0952 0.0000 48604.0952 48604.0952 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000988226 DU 0 53.773 DUDX -26970.2 -26970.2 137310 PRESSURE: 950 0 0 0 0 0 0 0 0 0 GPRESSURE: 950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 950 1946.5268 4499.1578 4798.5558 800.0300 -48.6049 -1032.0914 0.0000 37584.4860 0.0000 48548.0601 0.0000 48548.0601 48548.0601 0.0000 LINE MINIMIZER BRACKET: DX 0.000163747 0.00082448 DU -2.26208 56.0351 DUDX -26970.2 -560.434 137310 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 1947.7533 4499.4146 4800.2840 799.4322 -48.5972 -1034.0081 0.0000 37584.2909 0.0000 48548.5697 0.0000 48548.5697 48548.5697 0.0000 LINE MINIMIZER BRACKET: DX 0.000163747 8.2448e-05 DU -2.26208 0.509551 DUDX -26970.2 -560.434 12941.6 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 1946.6444 4499.1805 4798.6912 799.9679 -48.6041 -1032.2853 0.0000 37584.4664 0.0000 48548.0610 0.0000 48548.0610 48548.0610 0.0000 LINE MINIMIZER BRACKET: DX 0.000163747 8.2448e-06 DU -2.26208 0.000872765 DUDX -26970.2 -560.434 784.278 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 1946.5761 4499.1673 4798.6117 800.0038 -48.6046 -1032.1730 0.0000 37584.4777 0.0000 48548.0591 0.0000 48548.0591 48548.0591 0.0000 LINE MINIMIZER BRACKET: DX 3.46746e-06 4.77734e-06 DU -0.00101572 0.00188849 DUDX -560.434 4.94433 784.278 LINE MINIMIZER REDUCING GRADIENT FROM 40670.4 TO 40.6704 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 1974.6034 4499.6527 4822.4637 801.5541 -48.5629 -1053.6309 0.0000 37582.0645 0.0000 48578.1446 0.0000 48578.1446 48578.1446 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000680117 DU 0 30.0855 DUDX -40670.4 -40670.4 128824 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 1951.8777 4498.4130 4797.0659 799.9892 -48.5948 -1037.9252 0.0000 37583.8970 0.0000 48544.7227 0.0000 48544.7227 48544.7227 0.0000 LINE MINIMIZER BRACKET: DX 0.000162889 0.000517228 DU -3.33636 33.4219 DUDX -40670.4 -201.843 128824 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 1953.7474 4498.2883 4797.5247 800.0355 -48.5917 -1039.6701 0.0000 37583.7129 0.0000 48545.0470 0.0000 48545.0470 48545.0470 0.0000 LINE MINIMIZER BRACKET: DX 0.000162889 5.17228e-05 DU -3.33636 0.324281 DUDX -40670.4 -201.843 12748.8 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 1952.0606 4498.3981 4797.0910 799.9927 -48.5945 -1038.1014 0.0000 37583.8785 0.0000 48544.7250 0.0000 48544.7250 48544.7250 0.0000 LINE MINIMIZER BRACKET: DX 0.000162889 5.17228e-06 DU -3.33636 0.00227166 DUDX -40670.4 -201.843 1091.5 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 1951.9064 4498.4106 4797.0695 799.9897 -48.5948 -1037.9529 0.0000 37583.8940 0.0000 48544.7226 0.0000 48544.7226 48544.7226 0.0000 LINE MINIMIZER BRACKET: DX 8.14289e-07 4.35799e-06 DU -0.000102429 0.00237409 DUDX -201.843 1.74439 1091.5 LINE MINIMIZER REDUCING GRADIENT FROM 42555.1 TO 42.5551 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 1973.2327 4498.3464 4855.8311 804.4942 -48.5296 -1046.5183 0.0000 37581.3868 0.0000 48618.2435 0.0000 48618.2435 48618.2435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000675223 DU 0 73.5208 DUDX -42555.1 -42555.1 252956 PRESSURE: 960 0 0 0 0 0 0 0 0 0 GPRESSURE: 960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 960 1953.9679 4497.8951 4795.4770 800.0477 -48.5857 -1039.5932 0.0000 37583.5396 0.0000 48542.7484 0.0000 48542.7484 48542.7484 0.0000 LINE MINIMIZER BRACKET: DX 9.48704e-05 0.000580352 DU -1.97428 75.4951 DUDX -42555.1 971.472 252956 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 1953.7480 4497.9392 4795.4865 800.0333 -48.5866 -1039.4356 0.0000 37583.5749 0.0000 48542.7597 0.0000 48542.7597 48542.7597 0.0000 LINE MINIMIZER BRACKET: DX 9.48704e-06 0.000580352 DU -0.0113868 75.4951 DUDX -3387.83 971.472 252956 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 1953.9185 4497.9049 4795.4762 800.0443 -48.5859 -1039.5581 0.0000 37583.5474 0.0000 48542.7472 0.0000 48542.7472 48542.7472 0.0000 LINE MINIMIZER BRACKET: DX 7.36513e-06 2.12191e-06 DU -0.012514 0.00112715 DUDX -3387.83 -3.51415 971.472 LINE MINIMIZER REDUCING GRADIENT FROM 31008.6 TO 31.0086 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 1942.9938 4496.3566 4856.7259 804.3891 -48.5325 -1036.1521 0.0000 37580.9151 0.0000 48596.6960 0.0000 48596.6960 48596.6960 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000989161 DU 0 53.9487 DUDX -31008.6 -31008.6 135253 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 1950.4160 4496.8751 4797.4422 800.3098 -48.5765 -1039.4809 0.0000 37583.0673 0.0000 48540.0529 0.0000 48540.0529 48540.0529 0.0000 LINE MINIMIZER BRACKET: DX 0.00017927 0.000809891 DU -2.69429 56.643 DUDX -31008.6 897.528 135253 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 1950.7361 4496.9633 4797.0550 800.2725 -48.5775 -1039.4994 0.0000 37583.1152 0.0000 48540.0653 0.0000 48540.0653 48540.0653 0.0000 LINE MINIMIZER BRACKET: DX 1.7927e-05 0.000809891 DU -0.012372 56.643 DUDX -2277.48 897.528 135253 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 1950.5058 4496.8997 4797.3285 800.2990 -48.5768 -1039.4864 0.0000 37583.0808 0.0000 48540.0507 0.0000 48540.0507 48540.0507 0.0000 LINE MINIMIZER BRACKET: DX 1.28598e-05 5.06718e-06 DU -0.014653 0.00228096 DUDX -2277.48 0.521739 897.528 LINE MINIMIZER REDUCING GRADIENT FROM 42994.8 TO 42.9948 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 1935.3913 4495.5463 4853.7941 807.1545 -48.5239 -1014.7268 0.0000 37580.2761 0.0000 48608.9117 0.0000 48608.9117 48608.9117 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000760092 DU 0 68.861 DUDX -42994.8 -42994.8 216549 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 1946.1988 4495.9947 4796.6563 800.8913 -48.5685 -1036.2760 0.0000 37582.6262 0.0000 48537.5227 0.0000 48537.5227 48537.5227 0.0000 LINE MINIMIZER BRACKET: DX 0.000122314 0.000637778 DU -2.52792 71.3889 DUDX -42994.8 1568.76 216549 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 1946.5971 4496.0735 4796.5450 800.8229 -48.5693 -1036.6101 0.0000 37582.6716 0.0000 48537.5306 0.0000 48537.5306 48537.5306 0.0000 LINE MINIMIZER BRACKET: DX 1.22314e-05 0.000637778 DU -0.00786313 71.3889 DUDX -2860.86 1568.76 216549 PRESSURE: 970 0 0 0 0 0 0 0 0 0 GPRESSURE: 970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 970 1946.3392 4496.0223 4796.6123 800.8668 -48.5688 -1036.3948 0.0000 37582.6423 0.0000 48537.5193 0.0000 48537.5193 48537.5193 0.0000 LINE MINIMIZER BRACKET: DX 7.89341e-06 4.33803e-06 DU -0.0112839 0.00342075 DUDX -2860.86 -1.43703 1568.76 LINE MINIMIZER REDUCING GRADIENT FROM 36882.3 TO 36.8823 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 1930.8406 4493.2648 4847.6450 808.2311 -48.5401 -1017.6664 0.0000 37579.8524 0.0000 48593.6274 0.0000 48593.6274 48593.6274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000877323 DU 0 56.1081 DUDX -36882.3 -36882.3 157706 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 1941.7999 4494.8869 4796.2135 801.7270 -48.5638 -1033.5279 0.0000 37582.1283 0.0000 48534.6638 0.0000 48534.6638 48534.6638 0.0000 LINE MINIMIZER BRACKET: DX 0.000160447 0.000716876 DU -2.85548 58.9635 DUDX -36882.3 1253.38 157706 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 1942.2196 4494.9880 4796.0461 801.6309 -48.5643 -1033.8256 0.0000 37582.1796 0.0000 48534.6742 0.0000 48534.6742 48534.6742 0.0000 LINE MINIMIZER BRACKET: DX 1.60447e-05 0.000716876 DU -0.0103704 58.9635 DUDX -2547.5 1253.38 157706 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 1941.9375 4494.9200 4796.1532 801.6951 -48.5640 -1033.6264 0.0000 37582.1451 0.0000 48534.6605 0.0000 48534.6605 48534.6605 0.0000 LINE MINIMIZER BRACKET: DX 1.07518e-05 5.2929e-06 DU -0.0137211 0.00335076 DUDX -2547.5 0.0174395 1253.38 LINE MINIMIZER REDUCING GRADIENT FROM 49250.8 TO 49.2508 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 1940.7005 4493.0245 4853.2786 807.6206 -48.5085 -1029.3216 0.0000 37579.3402 0.0000 48596.1343 0.0000 48596.1343 48596.1343 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000646852 DU 0 61.4738 DUDX -49250.8 -49250.8 236760 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 1940.7752 4494.1683 4795.1780 802.0383 -48.5547 -1033.3251 0.0000 37581.6630 0.0000 48531.9430 0.0000 48531.9430 48531.9430 0.0000 LINE MINIMIZER BRACKET: DX 0.000110399 0.000536454 DU -2.71749 64.1913 DUDX -49250.8 118.767 236760 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 1940.8739 4494.2355 4795.0756 801.9916 -48.5556 -1033.3631 0.0000 37581.7111 0.0000 48531.9691 0.0000 48531.9691 48531.9691 0.0000 LINE MINIMIZER BRACKET: DX 1.10399e-05 0.000536454 DU -0.0260777 64.1913 DUDX -4841.57 118.767 236760 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 1940.7849 4494.1750 4795.1657 802.0335 -48.5548 -1033.3289 0.0000 37581.6677 0.0000 48531.9431 0.0000 48531.9431 48531.9431 0.0000 LINE MINIMIZER BRACKET: DX 1.10399e-06 0.000536454 DU -0.000111092 64.1913 DUDX -377.42 118.767 236760 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 1940.7778 4494.1701 4795.1746 802.0370 -48.5547 -1033.3261 0.0000 37581.6643 0.0000 48531.9430 0.0000 48531.9430 48531.9430 0.0000 LINE MINIMIZER BRACKET: DX 2.98815e-07 0.000536454 DU -2.81855e-06 64.1913 DUDX -15.5387 118.767 236760 LINE MINIMIZER REDUCING GRADIENT FROM 42152.1 TO 42.1521 PRESSURE: 980 0 0 0 0 0 0 0 0 0 GPRESSURE: 980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 980 1955.3787 4485.6981 4815.2225 806.2923 -48.5438 -1053.6898 0.0000 37578.8302 0.0000 48539.1881 0.0000 48539.1881 48539.1881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000742492 DU 0 7.2451 DUDX -42152.1 -42152.1 62484.3 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 1945.6073 4490.1705 4796.4237 803.4198 -48.5507 -1042.0899 0.0000 37580.5079 0.0000 48525.4887 0.0000 48525.4887 48525.4887 0.0000 LINE MINIMIZER BRACKET: DX 0.000301461 0.000441032 DU -6.45431 13.6994 DUDX -42152.1 -373.884 62484.3 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 1946.4395 4489.6498 4797.3848 803.6613 -48.5500 -1043.3150 0.0000 37580.3394 0.0000 48525.6098 0.0000 48525.6098 48525.6098 0.0000 LINE MINIMIZER BRACKET: DX 0.000301461 4.41032e-05 DU -6.45431 0.121127 DUDX -42152.1 -373.884 5872.56 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 1945.6890 4490.1177 4796.5107 803.4435 -48.5506 -1042.2131 0.0000 37580.4911 0.0000 48525.4884 0.0000 48525.4884 48525.4884 0.0000 LINE MINIMIZER BRACKET: DX 4.41032e-06 3.96928e-05 DU -0.000275159 0.121402 DUDX -373.884 249.471 5872.56 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 1945.6563 4490.1388 4796.4757 803.4340 -48.5506 -1042.1638 0.0000 37580.4978 0.0000 48525.4882 0.0000 48525.4882 48525.4882 0.0000 LINE MINIMIZER BRACKET: DX 2.64631e-06 1.764e-06 DU -0.000500081 0.000224923 DUDX -373.884 0.111097 249.471 LINE MINIMIZER REDUCING GRADIENT FROM 138568 TO 138.568 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 1968.0435 4480.4910 4944.3196 815.3992 -48.5221 -1053.3652 0.0000 37577.7358 0.0000 48684.1017 0.0000 48684.1017 48684.1017 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000473095 DU 0 158.614 DUDX -138568 -138568 727845 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 1948.0999 4488.6720 4793.0413 804.0583 -48.5465 -1044.4251 0.0000 37580.0909 0.0000 48520.9908 0.0000 48520.9908 48520.9908 0.0000 LINE MINIMIZER BRACKET: DX 6.91756e-05 0.000403919 DU -4.49739 163.111 DUDX -138568 9257.37 727845 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 1947.8429 4488.8180 4792.9643 803.9772 -48.5469 -1044.2086 0.0000 37580.1316 0.0000 48520.9785 0.0000 48520.9785 48520.9785 0.0000 LINE MINIMIZER BRACKET: DX 6.2258e-05 6.91756e-06 DU -4.50973 0.0123351 DUDX -138568 -5667.1 9257.37 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 1947.9403 4488.7624 4792.9825 804.0075 -48.5467 -1044.2912 0.0000 37580.1162 0.0000 48520.9711 0.0000 48520.9711 48520.9711 0.0000 LINE MINIMIZER BRACKET: DX 2.63095e-06 4.28661e-06 DU -0.00741195 0.019747 DUDX -5667.1 8.59652 9257.37 LINE MINIMIZER REDUCING GRADIENT FROM 57658.9 TO 57.6589 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 1958.7153 4477.2668 4981.9092 822.6044 -48.5761 -1053.1686 0.0000 37577.2566 0.0000 48716.0076 0.0000 48716.0076 48716.0076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114716 DU 0 195.037 DUDX -57658.9 -57658.9 365540 PRESSURE: 990 0 0 0 0 0 0 0 0 0 GPRESSURE: 990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 990 1947.3937 4486.7517 4792.8412 805.0801 -48.5505 -1046.1750 0.0000 37579.7510 0.0000 48517.0922 0.0000 48517.0922 48517.0922 0.0000 LINE MINIMIZER BRACKET: DX 0.00014526 0.0010019 DU -3.87882 198.915 DUDX -57658.9 4306.56 365540 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 1947.4235 4486.9459 4792.5094 804.9552 -48.5502 -1045.9966 0.0000 37579.7876 0.0000 48517.0748 0.0000 48517.0748 48517.0748 0.0000 LINE MINIMIZER BRACKET: DX 0.000130734 1.4526e-05 DU -3.89628 0.0174616 DUDX -57658.9 -1896.72 4306.56 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 1947.4138 4486.8863 4792.6028 804.9930 -48.5503 -1046.0514 0.0000 37579.7764 0.0000 48517.0706 0.0000 48517.0706 48517.0706 0.0000 LINE MINIMIZER BRACKET: DX 4.44553e-06 1.00805e-05 DU -0.00421729 0.0216789 DUDX -1896.72 1.95732 4306.56 LINE MINIMIZER REDUCING GRADIENT FROM 51696.8 TO 51.6968 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 1953.9855 4485.9037 5002.8587 820.6537 -48.5560 -1036.4117 0.0000 37577.0578 0.0000 48755.4916 0.0000 48755.4916 48755.4916 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119214 DU 0 238.421 DUDX -51696.8 -51696.8 413677 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 1945.5810 4486.1511 4791.8042 805.4838 -48.5509 -1045.8598 0.0000 37579.4950 0.0000 48514.1043 0.0000 48514.1043 48514.1043 0.0000 LINE MINIMIZER BRACKET: DX 0.000122432 0.00106971 DU -2.96622 241.387 DUDX -51696.8 3370.97 413677 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 1945.7384 4486.2182 4791.6329 805.4224 -48.5508 -1045.8872 0.0000 37579.5231 0.0000 48514.0969 0.0000 48514.0969 48514.0969 0.0000 LINE MINIMIZER BRACKET: DX 0.000110189 1.22432e-05 DU -2.97363 0.00741195 DUDX -51696.8 -2162.6 3370.97 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 1945.6762 4486.1918 4791.6932 805.4460 -48.5509 -1045.8767 0.0000 37579.5121 0.0000 48514.0918 0.0000 48514.0918 48514.0918 0.0000 LINE MINIMIZER BRACKET: DX 4.78275e-06 7.46049e-06 DU -0.00513135 0.0125433 DUDX -2162.6 -1.14364 3370.97 LINE MINIMIZER REDUCING GRADIENT FROM 50328.9 TO 50.3289 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 1935.5191 4488.7756 5025.9842 819.1948 -48.6119 -1034.9695 0.0000 37576.7378 0.0000 48762.6301 0.0000 48762.6301 48762.6301 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125135 DU 0 248.538 DUDX -50328.9 -50328.9 397128 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 1941.8206 4485.6720 4793.2507 805.7642 -48.5572 -1045.8867 0.0000 37579.2292 0.0000 48511.2929 0.0000 48511.2929 48511.2929 0.0000 LINE MINIMIZER BRACKET: DX 0.000126492 0.00112486 DU -2.79889 251.337 DUDX -50328.9 6137.05 397128 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 1942.2085 4485.7204 4792.7996 805.7167 -48.5565 -1045.8978 0.0000 37579.2599 0.0000 48511.2508 0.0000 48511.2508 48511.2508 0.0000 LINE MINIMIZER BRACKET: DX 0.000112759 1.37327e-05 DU -2.84099 0.042099 DUDX -50328.9 -3.50017 6137.05 LINE MINIMIZER REDUCING GRADIENT FROM 40572.3 TO 40.5723 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 33.2376, 0.0331793/step Wall: 33.3621, 0.0333029/step, 0.00925081 hours remaining, 92.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1938.5150 4494.4182 4991.9555 821.0069 -48.5921 -1032.0375 0.0000 37576.4927 0.0000 48741.7587 0.0000 48741.7587 48741.7587 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0 0.00151299 DU 0 230.508 DUDX -40572.3 -40572.3 321467 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.001 seconds, 92.375 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.000 seconds, 92.375 MB of memory in use PRESSURE: 1001 0 0 0 0 0 0 0 0 0 GPRESSURE: 1001 0 0 0 0 0 0 0 0 0 ENERGY: 1001 1939.2252 4485.6901 4791.8596 806.2429 -48.5602 -1045.2148 0.0000 37578.9661 0.0000 48508.2090 0.0000 48508.2090 48508.2090 0.0000 LINE MINIMIZER BRACKET: DX 0.000159092 0.0013539 DU -3.04179 233.55 DUDX -40572.3 2384.27 321467 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 1939.4961 4485.6834 4791.7033 806.1781 -48.5598 -1045.2912 0.0000 37578.9954 0.0000 48508.2052 0.0000 48508.2052 48508.2052 0.0000 LINE MINIMIZER BRACKET: DX 0.000143182 1.59092e-05 DU -3.04558 0.00378718 DUDX -40572.3 -1920.41 2384.27 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 1939.3749 4485.6861 4791.7659 806.2066 -48.5600 -1045.2574 0.0000 37578.9824 0.0000 48508.1985 0.0000 48508.1985 48508.1985 0.0000 LINE MINIMIZER BRACKET: DX 7.07729e-06 8.83186e-06 DU -0.00675692 0.0105441 DUDX -1920.41 -5.36467 2384.27 LINE MINIMIZER REDUCING GRADIENT FROM 54195.9 TO 54.1959 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 1938.4020 4487.7851 4993.1586 826.8188 -48.6597 -1044.4667 0.0000 37576.2696 0.0000 48729.3077 0.0000 48729.3077 48729.3077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111402 DU 0 221.109 DUDX -54195.9 -54195.9 391807 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 1936.9986 4484.9429 4792.1128 807.2394 -48.5707 -1045.9178 0.0000 37578.6886 0.0000 48505.4939 0.0000 48505.4939 48505.4939 0.0000 LINE MINIMIZER BRACKET: DX 0.000119472 0.000994544 DU -2.70454 223.814 DUDX -54195.9 8825.75 391807 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 1937.2991 4485.0341 4791.6866 807.0753 -48.5692 -1045.8360 0.0000 37578.7297 0.0000 48505.4196 0.0000 48505.4196 48505.4196 0.0000 LINE MINIMIZER BRACKET: DX 0.000102715 1.67565e-05 DU -2.77882 0.074274 DUDX -54195.9 32.742 8825.75 LINE MINIMIZER REDUCING GRADIENT FROM 38686.2 TO 38.6862 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 1955.8281 4490.1139 4989.6752 823.9058 -48.6179 -1060.6944 0.0000 37576.0680 0.0000 48726.2786 0.0000 48726.2786 48726.2786 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00152743 DU 0 220.859 DUDX -38686.2 -38686.2 301779 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 1937.2677 4484.5560 4791.3122 807.7263 -48.5744 -1048.1387 0.0000 37578.4460 0.0000 48502.5951 0.0000 48502.5951 48502.5951 0.0000 LINE MINIMIZER BRACKET: DX 0.000161202 0.00136623 DU -2.82455 223.683 DUDX -38686.2 3577.38 301779 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 1937.2498 4484.5934 4791.0957 807.6482 -48.5738 -1047.9162 0.0000 37578.4743 0.0000 48502.5713 0.0000 48502.5713 48502.5713 0.0000 LINE MINIMIZER BRACKET: DX 0.000145082 1.61202e-05 DU -2.84839 0.023845 DUDX -38686.2 -626.859 3577.38 PRESSURE: 1010 0 0 0 0 0 0 0 0 0 GPRESSURE: 1010 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1010 1937.2521 4484.5877 4791.1244 807.6596 -48.5739 -1047.9495 0.0000 37578.4701 0.0000 48502.5705 0.0000 48502.5705 48502.5705 0.0000 LINE MINIMIZER BRACKET: DX 2.39906e-06 1.37212e-05 DU -0.000746486 0.0245915 DUDX -626.859 -0.711839 3577.38 LINE MINIMIZER REDUCING GRADIENT FROM 52131.9 TO 52.1319 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 1958.1354 4486.6173 4962.9179 820.2101 -48.6549 -1077.1417 0.0000 37575.8848 0.0000 48677.9689 0.0000 48677.9689 48677.9689 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111792 DU 0 175.398 DUDX -52131.9 -52131.9 323087 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 1937.3766 4483.5512 4793.2481 808.1533 -48.5841 -1052.3754 0.0000 37578.1444 0.0000 48499.5141 0.0000 48499.5141 48499.5141 0.0000 LINE MINIMIZER BRACKET: DX 0.000139404 0.000978513 DU -3.05642 178.455 DUDX -52131.9 7999.53 323087 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 1937.3191 4483.6695 4792.5747 808.0674 -48.5828 -1051.7970 0.0000 37578.1879 0.0000 48499.4389 0.0000 48499.4389 48499.4389 0.0000 LINE MINIMIZER BRACKET: DX 0.000120771 1.86331e-05 DU -3.13164 0.0752198 DUDX -52131.9 70.2522 7999.53 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 1937.2885 4483.7496 4792.2018 808.0149 -48.5819 -1051.4199 0.0000 37578.2161 0.0000 48499.4692 0.0000 48499.4692 48499.4692 0.0000 LINE MINIMIZER BRACKET: DX 1.20771e-05 1.86331e-05 DU -0.0302897 0.0752198 DUDX -5090.27 70.2522 7999.53 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 1937.3158 4483.6774 4792.5352 808.0620 -48.5827 -1051.7593 0.0000 37578.1908 0.0000 48499.4391 0.0000 48499.4391 48499.4391 0.0000 LINE MINIMIZER BRACKET: DX 1.20771e-06 1.86331e-05 DU -0.000267808 0.0752198 DUDX -445.072 70.2522 7999.53 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 1937.3187 4483.6705 4792.5699 808.0667 -48.5828 -1051.7924 0.0000 37578.1882 0.0000 48499.4389 0.0000 48499.4389 48499.4389 0.0000 LINE MINIMIZER BRACKET: DX 1.06243e-06 1.45282e-07 DU -0.000274016 6.2081e-06 DUDX -445.072 8.27009 70.2522 LINE MINIMIZER REDUCING GRADIENT FROM 48438.3 TO 48.4383 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 1962.3904 4482.2038 4936.5510 820.3737 -48.6627 -1058.7300 0.0000 37575.6477 0.0000 48669.7739 0.0000 48669.7739 48669.7739 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118491 DU 0 170.335 DUDX -48438.3 -48438.3 306715 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 1938.3132 4482.3149 4791.2690 808.6656 -48.5929 -1053.5968 0.0000 37577.8647 0.0000 48496.2376 0.0000 48496.2376 48496.2376 0.0000 LINE MINIMIZER BRACKET: DX 0.000149317 0.00103559 DU -3.20121 173.536 DUDX -48438.3 5325.21 306715 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 1938.1856 4482.4359 4791.1076 808.5919 -48.5919 -1053.4284 0.0000 37577.8970 0.0000 48496.1977 0.0000 48496.1977 48496.1977 0.0000 LINE MINIMIZER BRACKET: DX 0.000134386 1.49317e-05 DU -3.24114 0.0399302 DUDX -48438.3 18.9041 5325.21 LINE MINIMIZER REDUCING GRADIENT FROM 49067.8 TO 49.0678 PRESSURE: 1020 0 0 0 0 0 0 0 0 0 GPRESSURE: 1020 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1020 1944.6771 4473.9236 4965.3596 825.1517 -48.7309 -1051.9479 0.0000 37575.4773 0.0000 48683.9104 0.0000 48683.9104 48683.9104 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00115229 DU 0 187.713 DUDX -49067.8 -49067.8 327850 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 1937.0741 4480.4363 4791.5892 809.3803 -48.6081 -1053.9820 0.0000 37577.6139 0.0000 48493.5037 0.0000 48493.5037 48493.5037 0.0000 LINE MINIMIZER BRACKET: DX 0.000133367 0.00101892 DU -2.69401 190.407 DUDX -49067.8 8383.07 327850 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 1937.2067 4480.7141 4791.1197 809.2436 -48.6057 -1053.9128 0.0000 37577.6553 0.0000 48493.4209 0.0000 48493.4209 48493.4209 0.0000 LINE MINIMIZER BRACKET: DX 0.00011381 1.95575e-05 DU -2.77679 0.0827803 DUDX -49067.8 74.168 8383.07 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 1937.2886 4480.8782 4790.9090 809.1674 -48.6043 -1053.8706 0.0000 37577.6794 0.0000 48493.4477 0.0000 48493.4477 48493.4477 0.0000 LINE MINIMIZER BRACKET: DX 1.1381e-05 1.95575e-05 DU -0.026731 0.0827803 DUDX -4782.32 74.168 8383.07 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 1937.2147 4480.7304 4791.0966 809.2359 -48.6056 -1053.9086 0.0000 37577.6578 0.0000 48493.4211 0.0000 48493.4211 48493.4211 0.0000 LINE MINIMIZER BRACKET: DX 1.1381e-06 1.95575e-05 DU -0.000196265 0.0827803 DUDX -410.793 74.168 8383.07 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 1937.2079 4480.7165 4791.1162 809.2424 -48.6057 -1053.9122 0.0000 37577.6557 0.0000 48493.4209 0.0000 48493.4209 48493.4209 0.0000 LINE MINIMIZER BRACKET: DX 9.66961e-07 1.71136e-07 DU -0.000235443 3.91778e-05 DUDX -410.793 1.25413 74.168 LINE MINIMIZER REDUCING GRADIENT FROM 42869 TO 42.869 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 1929.4741 4479.3754 4954.6186 818.8016 -48.6665 -1042.7672 0.0000 37575.3187 0.0000 48666.1547 0.0000 48666.1547 48666.1547 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129751 DU 0 172.734 DUDX -42869 -42869 288099 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 1934.6050 4479.6481 4791.2746 809.4248 -48.6132 -1053.4223 0.0000 37577.3677 0.0000 48490.2847 0.0000 48490.2847 48490.2847 0.0000 LINE MINIMIZER BRACKET: DX 0.000158024 0.00113949 DU -3.13622 175.87 DUDX -42869 3122.27 288099 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 1934.8446 4479.7440 4790.9876 809.3934 -48.6125 -1053.4821 0.0000 37577.3965 0.0000 48490.2716 0.0000 48490.2716 48490.2716 0.0000 LINE MINIMIZER BRACKET: DX 0.000142221 1.58024e-05 DU -3.1493 0.0130838 DUDX -42869 -1456.79 3122.27 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 1934.7677 4479.7132 4791.0726 809.4031 -48.6127 -1053.4633 0.0000 37577.3873 0.0000 48490.2679 0.0000 48490.2679 48490.2679 0.0000 LINE MINIMIZER BRACKET: DX 5.0379e-06 1.07645e-05 DU -0.00368987 0.0167737 DUDX -1456.79 3.83321 3122.27 LINE MINIMIZER REDUCING GRADIENT FROM 50732.3 TO 50.7323 PRESSURE: 1030 0 0 0 0 0 0 0 0 0 GPRESSURE: 1030 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1030 1924.1429 4476.8421 4943.9766 820.7754 -48.7054 -1049.4520 0.0000 37575.0755 0.0000 48642.6550 0.0000 48642.6550 48642.6550 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108129 DU 0 152.387 DUDX -50732.3 -50732.3 302318 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 1931.6474 4478.3542 4792.4132 809.8318 -48.6251 -1053.7481 0.0000 37577.0779 0.0000 48486.9512 0.0000 48486.9512 48486.9512 0.0000 LINE MINIMIZER BRACKET: DX 0.000143106 0.000938183 DU -3.31667 155.704 DUDX -50732.3 4391.49 302318 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 1931.9360 4478.4771 4791.9877 809.7731 -48.6239 -1053.7310 0.0000 37577.1088 0.0000 48486.9277 0.0000 48486.9277 48486.9277 0.0000 LINE MINIMIZER BRACKET: DX 0.000128795 1.43106e-05 DU -3.34015 0.0234851 DUDX -50732.3 -1116.87 4391.49 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 1931.8772 4478.4520 4792.0686 809.7847 -48.6241 -1053.7347 0.0000 37577.1025 0.0000 48486.9261 0.0000 48486.9261 48486.9261 0.0000 LINE MINIMIZER BRACKET: DX 2.89762e-06 1.1413e-05 DU -0.00164229 0.0251274 DUDX -1116.87 -1.16155 4391.49 LINE MINIMIZER REDUCING GRADIENT FROM 57831.9 TO 57.8319 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 1939.4897 4476.5024 4885.1276 818.3326 -48.6862 -1057.3012 0.0000 37574.9030 0.0000 48588.3678 0.0000 48588.3678 48588.3678 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000867285 DU 0 101.442 DUDX -57831.9 -57831.9 287275 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 1931.3585 4477.2490 4790.5970 810.3740 -48.6345 -1054.9254 0.0000 37576.7350 0.0000 48482.7535 0.0000 48482.7535 48482.7535 0.0000 LINE MINIMIZER BRACKET: DX 0.000143472 0.000723814 DU -4.17258 105.614 DUDX -57831.9 -73.6024 287275 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 1931.3628 4476.7761 4792.4086 810.7946 -48.6398 -1055.4353 0.0000 37576.5502 0.0000 48483.8172 0.0000 48483.8172 48483.8172 0.0000 LINE MINIMIZER BRACKET: DX 0.000143472 7.23814e-05 DU -4.17258 1.06366 DUDX -57831.9 -73.6024 29485.5 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 1931.3509 4477.1977 4790.7005 810.4123 -48.6351 -1054.9791 0.0000 37576.7165 0.0000 48482.7637 0.0000 48482.7637 48482.7637 0.0000 LINE MINIMIZER BRACKET: DX 0.000143472 7.23814e-06 DU -4.17258 0.010178 DUDX -57831.9 -73.6024 2875.14 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 1931.3576 4477.2438 4790.6066 810.3778 -48.6346 -1054.9308 0.0000 37576.7332 0.0000 48482.7536 0.0000 48482.7536 48482.7536 0.0000 LINE MINIMIZER BRACKET: DX 0.000143472 7.23814e-07 DU -4.17258 9.28339e-05 DUDX -57831.9 -73.6024 221.174 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 1931.3583 4477.2480 4790.5988 810.3747 -48.6345 -1054.9264 0.0000 37576.7346 0.0000 48482.7535 0.0000 48482.7535 48482.7535 0.0000 LINE MINIMIZER BRACKET: DX 0.000143472 1.31959e-07 DU -4.17258 1.22315e-05 DUDX -57831.9 -73.6024 -19.863 PRESSURE: 1040 0 0 0 0 0 0 0 0 0 GPRESSURE: 1040 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1040 1931.3585 4477.2490 4790.5970 810.3740 -48.6345 -1054.9254 0.0000 37576.7350 0.0000 48482.7535 0.0000 48482.7535 48482.7535 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 64824.7 TO 64.8247 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 1946.4087 4473.5162 4884.4842 817.5685 -48.6961 -1082.7395 0.0000 37574.6203 0.0000 48565.1623 0.0000 48565.1623 48565.1623 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000720537 DU 0 82.4088 DUDX -64824.7 -64824.7 284466 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 1932.5885 4475.7461 4792.1746 810.8468 -48.6458 -1060.5282 0.0000 37576.3491 0.0000 48478.5310 0.0000 48478.5310 48478.5310 0.0000 LINE MINIMIZER BRACKET: DX 0.000130328 0.000590209 DU -4.22252 86.6313 DUDX -64824.7 337.177 284466 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 1932.4361 4475.8799 4791.7071 810.7830 -48.6447 -1059.9795 0.0000 37576.3876 0.0000 48478.5696 0.0000 48478.5696 48478.5696 0.0000 LINE MINIMIZER BRACKET: DX 1.30328e-05 0.000590209 DU -0.0385957 86.6313 DUDX -6256.01 337.177 284466 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 1932.5730 4475.7593 4792.1247 810.8402 -48.6457 -1060.4735 0.0000 37576.3530 0.0000 48478.5310 0.0000 48478.5310 48478.5310 0.0000 LINE MINIMIZER BRACKET: DX 1.30328e-06 0.000590209 DU -1.65741e-05 86.6313 DUDX -322.727 337.177 284466 LINE MINIMIZER REDUCING GRADIENT FROM 63487.4 TO 63.4874 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 1960.4707 4473.1134 4881.8164 814.7984 -48.6621 -1088.0162 0.0000 37574.2371 0.0000 48567.7577 0.0000 48567.7577 48567.7577 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000690888 DU 0 89.2267 DUDX -63487.4 -63487.4 317423 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 1935.9669 4474.8691 4791.3926 810.8323 -48.6486 -1065.5486 0.0000 37576.0014 0.0000 48474.8650 0.0000 48474.8650 48474.8650 0.0000 LINE MINIMIZER BRACKET: DX 0.000113849 0.000577039 DU -3.66599 92.8927 DUDX -63487.4 -543.073 317423 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 1937.8681 4474.4878 4793.3547 810.9263 -48.6500 -1068.0391 0.0000 37575.8236 0.0000 48475.7713 0.0000 48475.7713 48475.7713 0.0000 LINE MINIMIZER BRACKET: DX 0.000113849 5.77039e-05 DU -3.66599 0.906277 DUDX -63487.4 -543.073 31997.9 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 1936.1515 4474.8288 4791.5174 810.8387 -48.6487 -1065.8001 0.0000 37575.9836 0.0000 48474.8713 0.0000 48474.8713 48474.8713 0.0000 LINE MINIMIZER BRACKET: DX 0.000113849 5.77039e-06 DU -3.66599 0.00622198 DUDX -63487.4 -543.073 2698.48 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 1935.9977 4474.8623 4791.4124 810.8334 -48.6486 -1065.5907 0.0000 37575.9983 0.0000 48474.8647 0.0000 48474.8647 48474.8647 0.0000 LINE MINIMIZER BRACKET: DX 9.6641e-07 4.80398e-06 DU -0.000327 0.00654898 DUDX -543.073 -0.432382 2698.48 LINE MINIMIZER REDUCING GRADIENT FROM 60511.7 TO 60.5117 PRESSURE: 1050 0 0 0 0 0 0 0 0 0 GPRESSURE: 1050 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1050 1958.0671 4469.2393 4854.6899 817.1568 -48.6992 -1085.7001 0.0000 37573.8849 0.0000 48538.6387 0.0000 48538.6387 48538.6387 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000676952 DU 0 63.774 DUDX -60511.7 -60511.7 243146 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 1939.1001 4473.1436 4790.5206 811.2701 -48.6587 -1070.0974 0.0000 37575.5820 0.0000 48470.8603 0.0000 48470.8603 48470.8603 0.0000 LINE MINIMIZER BRACKET: DX 0.00013238 0.000544572 DU -4.00437 67.7783 DUDX -60511.7 229.071 243146 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 1938.7632 4473.3019 4790.3173 811.2090 -48.6577 -1069.6594 0.0000 37575.6236 0.0000 48470.8979 0.0000 48470.8979 48470.8979 0.0000 LINE MINIMIZER BRACKET: DX 1.3238e-05 0.000544572 DU -0.0375993 67.7783 DUDX -5897.35 229.071 243146 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 1939.0661 4473.1593 4790.4973 811.2639 -48.6586 -1070.0537 0.0000 37575.5863 0.0000 48470.8606 0.0000 48470.8606 48470.8606 0.0000 LINE MINIMIZER BRACKET: DX 1.3238e-06 0.000544572 DU -0.000249648 67.7783 DUDX -383.951 229.071 243146 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 1939.0908 4473.1479 4790.5141 811.2684 -48.6586 -1070.0854 0.0000 37575.5832 0.0000 48470.8604 0.0000 48470.8604 48470.8604 0.0000 LINE MINIMIZER BRACKET: DX 3.63033e-07 0.000544572 DU -2.85049e-05 67.7783 DUDX 60.9509 229.071 243146 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 1939.1001 4473.1436 4790.5206 811.2701 -48.6587 -1070.0974 0.0000 37575.5820 0.0000 48470.8603 0.0000 48470.8603 48470.8603 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 59297.6 TO 59.2976 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 1947.2204 4467.0138 4857.0777 813.1929 -48.6776 -1074.6863 0.0000 37573.4358 0.0000 48534.5767 0.0000 48534.5767 48534.5767 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000654779 DU 0 63.7164 DUDX -59297.6 -59297.6 248629 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 1939.6797 4471.6275 4789.7959 811.0199 -48.6624 -1071.4464 0.0000 37575.1730 0.0000 48467.1872 0.0000 48467.1872 48467.1872 0.0000 LINE MINIMIZER BRACKET: DX 0.000123962 0.000530816 DU -3.67317 67.3895 DUDX -59297.6 290.875 248629 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 1939.6015 4471.7715 4789.5856 811.0321 -48.6621 -1071.3215 0.0000 37575.2139 0.0000 48467.2209 0.0000 48467.2209 48467.2209 0.0000 LINE MINIMIZER BRACKET: DX 1.23962e-05 0.000530816 DU -0.0337223 67.3895 DUDX -5726.99 290.875 248629 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 1939.6717 4471.6418 4789.7720 811.0210 -48.6624 -1071.4340 0.0000 37575.1771 0.0000 48467.1872 0.0000 48467.1872 48467.1872 0.0000 LINE MINIMIZER BRACKET: DX 1.23962e-06 0.000530816 DU -1.8788e-05 67.3895 DUDX -311.239 290.875 248629 LINE MINIMIZER REDUCING GRADIENT FROM 71339.6 TO 71.3396 PRESSURE: 1060 0 0 0 0 0 0 0 0 0 GPRESSURE: 1060 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1060 1930.4671 4460.5368 4845.6633 814.0069 -48.6941 -1067.6470 0.0000 37573.0030 0.0000 48507.3360 0.0000 48507.3360 48507.3360 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000531101 DU 0 40.1489 DUDX -71339.6 -71339.6 214738 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 1936.3943 4468.4090 4791.7725 811.0945 -48.6703 -1070.9715 0.0000 37574.6463 0.0000 48462.6747 0.0000 48462.6747 48462.6747 0.0000 LINE MINIMIZER BRACKET: DX 0.000128929 0.000402172 DU -4.51243 44.6613 DUDX -71339.6 1370.56 214738 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 1936.6919 4468.7169 4791.2283 811.0679 -48.6695 -1071.0309 0.0000 37574.6993 0.0000 48462.7039 0.0000 48462.7039 48462.7039 0.0000 LINE MINIMIZER BRACKET: DX 1.28929e-05 0.000402172 DU -0.0291817 44.6613 DUDX -5898.9 1370.56 214738 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 1936.4499 4468.4668 4791.6641 811.0891 -48.6702 -1070.9830 0.0000 37574.6563 0.0000 48462.6731 0.0000 48462.6731 48462.6731 0.0000 LINE MINIMIZER BRACKET: DX 1.04616e-05 2.43132e-06 DU -0.0308497 0.00166795 DUDX -5898.9 0.12619 1370.56 LINE MINIMIZER REDUCING GRADIENT FROM 68977.9 TO 68.9779 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 1924.1177 4456.4904 4828.8127 813.7556 -48.6742 -1051.1910 0.0000 37572.4057 0.0000 48495.7169 0.0000 48495.7169 48495.7169 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000531134 DU 0 33.0438 DUDX -68977.9 -68977.9 187132 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 1932.3370 4464.9020 4790.3639 811.2692 -48.6715 -1066.2971 0.0000 37574.0615 0.0000 48457.9650 0.0000 48457.9650 48457.9650 0.0000 LINE MINIMIZER BRACKET: DX 0.00013963 0.000391504 DU -4.70803 37.7518 DUDX -68977.9 1508.72 187132 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 1932.7204 4465.2452 4790.1258 811.2342 -48.6714 -1066.7821 0.0000 37574.1209 0.0000 48457.9930 0.0000 48457.9930 48457.9930 0.0000 LINE MINIMIZER BRACKET: DX 1.3963e-05 0.000391504 DU -0.0279332 37.7518 DUDX -5516.34 1508.72 187132 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 1932.4189 4464.9755 4790.3058 811.2614 -48.6715 -1066.4017 0.0000 37574.0743 0.0000 48457.9628 0.0000 48457.9628 48457.9628 0.0000 LINE MINIMIZER BRACKET: DX 1.09615e-05 3.00155e-06 DU -0.0302055 0.00227229 DUDX -5516.34 -0.308632 1508.72 LINE MINIMIZER REDUCING GRADIENT FROM 89632.2 TO 89.6322 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 1918.2707 4457.1700 4825.3191 814.6088 -48.6901 -1053.7809 0.0000 37571.7923 0.0000 48484.6899 0.0000 48484.6899 48484.6899 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000402653 DU 0 26.7271 DUDX -89632.2 -89632.2 212397 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 1927.4966 4462.1924 4790.1738 811.5750 -48.6770 -1063.2480 0.0000 37573.4156 0.0000 48452.9283 0.0000 48452.9283 48452.9283 0.0000 LINE MINIMIZER BRACKET: DX 0.000115668 0.000286985 DU -5.03447 31.7616 DUDX -89632.2 2365.76 212397 PRESSURE: 1070 0 0 0 0 0 0 0 0 0 GPRESSURE: 1070 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1070 1927.9580 4462.4513 4789.8004 811.5194 -48.6764 -1063.5803 0.0000 37573.4813 0.0000 48452.9537 0.0000 48452.9537 48452.9537 0.0000 LINE MINIMIZER BRACKET: DX 1.15668e-05 0.000286985 DU -0.0253629 31.7616 DUDX -6759.69 2365.76 212397 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 1927.6156 4462.2591 4790.0687 811.5601 -48.6768 -1063.3346 0.0000 37573.4326 0.0000 48452.9248 0.0000 48452.9248 48452.9248 0.0000 LINE MINIMIZER BRACKET: DX 8.56534e-06 3.00146e-06 DU -0.0289007 0.00353775 DUDX -6759.69 0.209568 2365.76 LINE MINIMIZER REDUCING GRADIENT FROM 76698.3 TO 76.6983 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 1922.9054 4462.1015 4829.5375 809.7243 -48.6768 -1065.7317 0.0000 37571.0970 0.0000 48480.9571 0.0000 48480.9571 48480.9571 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000466065 DU 0 28.0323 DUDX -76698.3 -76698.3 193127 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 1925.3870 4461.8460 4790.5033 810.5918 -48.6770 -1064.4652 0.0000 37572.7749 0.0000 48447.9606 0.0000 48447.9606 48447.9606 0.0000 LINE MINIMIZER BRACKET: DX 0.000130609 0.000335456 DU -4.96419 32.9965 DUDX -76698.3 788.533 193127 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 1925.5784 4461.8744 4790.0803 810.6726 -48.6770 -1064.3683 0.0000 37572.8406 0.0000 48448.0010 0.0000 48448.0010 48448.0010 0.0000 LINE MINIMIZER BRACKET: DX 1.30609e-05 0.000335456 DU -0.0404376 32.9965 DUDX -6974.55 788.533 193127 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 1925.4061 4461.8487 4790.4565 810.5998 -48.6770 -1064.4555 0.0000 37572.7816 0.0000 48447.9601 0.0000 48447.9601 48447.9601 0.0000 LINE MINIMIZER BRACKET: DX 1.17353e-05 1.3256e-06 DU -0.040912 0.000474415 DUDX -6974.55 0.832619 788.533 LINE MINIMIZER REDUCING GRADIENT FROM 79950.5 TO 79.9505 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 1931.7492 4457.1853 4832.6852 815.7615 -48.7191 -1079.8411 0.0000 37570.3908 0.0000 48479.2119 0.0000 48479.2119 48479.2119 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000445436 DU 0 31.2518 DUDX -79950.5 -79950.5 211809 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 1926.1836 4460.1440 4791.1747 811.3295 -48.6884 -1068.9807 0.0000 37572.1419 0.0000 48443.3045 0.0000 48443.3045 48443.3045 0.0000 LINE MINIMIZER BRACKET: DX 0.000118622 0.000326814 DU -4.65559 35.9074 DUDX -79950.5 1519.11 211809 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 1926.0767 4460.2996 4790.7475 811.2348 -48.6873 -1068.5423 0.0000 37572.2057 0.0000 48443.3348 0.0000 48443.3348 48443.3348 0.0000 LINE MINIMIZER BRACKET: DX 1.18622e-05 0.000326814 DU -0.030316 35.9074 DUDX -6630.4 1519.11 211809 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 1926.1632 4460.1728 4791.0891 811.3115 -48.6882 -1068.8992 0.0000 37572.1538 0.0000 48443.3028 0.0000 48443.3028 48443.3028 0.0000 LINE MINIMIZER BRACKET: DX 9.65105e-06 2.21116e-06 DU -0.0319878 0.00167174 DUDX -6630.4 0.568815 1519.11 LINE MINIMIZER REDUCING GRADIENT FROM 81888.3 TO 81.8883 PRESSURE: 1080 0 0 0 0 0 0 0 0 0 GPRESSURE: 1080 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1080 1945.1157 4451.7864 4823.9737 817.4552 -48.7170 -1082.5258 0.0000 37569.6789 0.0000 48476.7671 0.0000 48476.7671 48476.7671 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000436543 DU 0 33.4643 DUDX -81888.3 -81888.3 233642 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 1929.9404 4457.5870 4788.7408 812.3958 -48.6959 -1072.8122 0.0000 37571.5115 0.0000 48438.6674 0.0000 48438.6674 48438.6674 0.0000 LINE MINIMIZER BRACKET: DX 0.000112737 0.000323807 DU -4.63548 38.0997 DUDX -81888.3 -50.5092 233642 LINE MINIMIZER REDUCING GRADIENT FROM 57010.7 TO 57.0107 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 1938.3737 4450.6020 4857.9390 820.1106 -48.7227 -1085.9616 0.0000 37568.9687 0.0000 48501.3097 0.0000 48501.3097 48501.3097 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000637562 DU 0 62.6424 DUDX -57010.7 -57010.7 243745 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 1930.5464 4455.9326 4789.0661 813.0977 -48.7009 -1075.6324 0.0000 37571.0420 0.0000 48435.3515 0.0000 48435.3515 48435.3515 0.0000 LINE MINIMIZER BRACKET: DX 0.000117052 0.00052051 DU -3.31588 65.9583 DUDX -57010.7 613.747 243745 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 1930.4672 4456.0905 4788.7781 813.0128 -48.7004 -1075.3587 0.0000 37571.0889 0.0000 48435.3784 0.0000 48435.3784 48435.3784 0.0000 LINE MINIMIZER BRACKET: DX 1.17052e-05 0.00052051 DU -0.0269293 65.9583 DUDX -5211.14 613.747 243745 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 1930.5379 4455.9491 4789.0330 813.0886 -48.7009 -1075.6036 0.0000 37571.0470 0.0000 48435.3511 0.0000 48435.3511 48435.3511 0.0000 LINE MINIMIZER BRACKET: DX 1.04727e-05 1.23252e-06 DU -0.0272877 0.000358409 DUDX -5211.14 -0.0547828 613.747 LINE MINIMIZER REDUCING GRADIENT FROM 66199.8 TO 66.1998 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 1932.1370 4452.0181 4847.9111 814.5338 -48.6972 -1075.1970 0.0000 37568.4386 0.0000 48491.1443 0.0000 48491.1443 48491.1443 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000556466 DU 0 55.7932 DUDX -66199.8 -66199.8 267941 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 1929.6650 4454.7724 4788.3604 812.8163 -48.7003 -1075.8366 0.0000 37570.5254 0.0000 48431.6027 0.0000 48431.6027 48431.6027 0.0000 LINE MINIMIZER BRACKET: DX 0.000110649 0.000445817 DU -3.74842 59.5416 DUDX -66199.8 -1153.95 267941 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 1929.4802 4454.3547 4789.8004 812.7826 -48.7001 -1075.8865 0.0000 37570.3157 0.0000 48432.1471 0.0000 48432.1471 48432.1471 0.0000 LINE MINIMIZER BRACKET: DX 0.000110649 4.45817e-05 DU -3.74842 0.544434 DUDX -66199.8 -1153.95 25615 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 1929.6422 4454.7292 4788.4597 812.8110 -48.7003 -1075.8427 0.0000 37570.5045 0.0000 48431.6035 0.0000 48431.6035 48431.6035 0.0000 LINE MINIMIZER BRACKET: DX 0.000110649 4.45817e-06 DU -3.74842 0.000813727 DUDX -66199.8 -1153.95 1512.04 PRESSURE: 1090 0 0 0 0 0 0 0 0 0 GPRESSURE: 1090 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1090 1929.6551 4454.7537 4788.4021 812.8139 -48.7003 -1075.8393 0.0000 37570.5164 0.0000 48431.6016 0.0000 48431.6016 48431.6016 0.0000 LINE MINIMIZER BRACKET: DX 1.92465e-06 2.53352e-06 DU -0.00106225 0.00187598 DUDX -1153.95 -3.33937 1512.04 LINE MINIMIZER REDUCING GRADIENT FROM 51060.8 TO 51.0608 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 1918.1445 4444.3997 4856.6086 822.3035 -48.7476 -1058.5228 0.0000 37567.8415 0.0000 48502.0274 0.0000 48502.0274 48502.0274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000735417 DU 0 70.4258 DUDX -51060.8 -51060.8 230895 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 1926.4913 4452.5463 4787.5528 813.7183 -48.7087 -1073.2443 0.0000 37570.0484 0.0000 48428.4042 0.0000 48428.4042 48428.4042 0.0000 LINE MINIMIZER BRACKET: DX 0.000127878 0.000607539 DU -3.19742 73.6232 DUDX -51060.8 1212.33 230895 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 1926.7859 4452.7595 4787.3881 813.6133 -48.7079 -1073.5116 0.0000 37570.0952 0.0000 48428.4224 0.0000 48428.4224 48428.4224 0.0000 LINE MINIMIZER BRACKET: DX 1.27878e-05 0.000607539 DU -0.0182114 73.6232 DUDX -4051.35 1212.33 230895 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 1926.5586 4452.5952 4787.5100 813.6939 -48.7085 -1073.3059 0.0000 37570.0591 0.0000 48428.4024 0.0000 48428.4024 48428.4024 0.0000 LINE MINIMIZER BRACKET: DX 9.84765e-06 2.94012e-06 DU -0.0200662 0.00185486 DUDX -4051.35 1.72155 1212.33 LINE MINIMIZER REDUCING GRADIENT FROM 67394.9 TO 67.3949 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 1915.0038 4442.0576 4841.7736 816.0171 -48.7312 -1050.7223 0.0000 37567.2894 0.0000 48482.6880 0.0000 48482.6880 48482.6880 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000568169 DU 0 54.2856 DUDX -67394.9 -67394.9 251527 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 1922.9176 4450.0127 4786.3007 813.6149 -48.7134 -1069.1103 0.0000 37569.4829 0.0000 48424.5051 0.0000 48424.5051 48424.5051 0.0000 LINE MINIMIZER BRACKET: DX 0.000117503 0.000450666 DU -3.89729 58.1829 DUDX -67394.9 1161.61 251527 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 1923.2522 4450.2615 4786.1218 813.6097 -48.7129 -1069.5409 0.0000 37569.5405 0.0000 48424.5319 0.0000 48424.5319 48424.5319 0.0000 LINE MINIMIZER BRACKET: DX 1.17503e-05 0.000450666 DU -0.0267902 58.1829 DUDX -5711.01 1161.61 251527 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 1922.9736 4450.0545 4786.2658 813.6138 -48.7133 -1069.1831 0.0000 37569.4926 0.0000 48424.5039 0.0000 48424.5039 48424.5039 0.0000 LINE MINIMIZER BRACKET: DX 9.76726e-06 1.98299e-06 DU -0.0279784 0.0011882 DUDX -5711.01 1.9395 1161.61 LINE MINIMIZER REDUCING GRADIENT FROM 64513 TO 64.513 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 1913.4209 4442.3777 4846.9554 816.9152 -48.7498 -1064.2610 0.0000 37566.6183 0.0000 48473.2767 0.0000 48473.2767 48473.2767 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000609148 DU 0 48.7728 DUDX -64513 -64513 211120 PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1100 1919.5696 4447.7544 4787.7375 813.6856 -48.7216 -1068.5430 0.0000 37568.8474 0.0000 48420.3300 0.0000 48420.3300 48420.3300 0.0000 LINE MINIMIZER BRACKET: DX 0.000135904 0.000473244 DU -4.17389 52.9467 DUDX -64513 2919.12 211120 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 1919.8771 4447.9696 4787.2566 813.6601 -48.7208 -1068.6188 0.0000 37568.9118 0.0000 48420.3357 0.0000 48420.3357 48420.3357 0.0000 LINE MINIMIZER BRACKET: DX 1.35904e-05 0.000473244 DU -0.00574874 52.9467 DUDX -3768.13 2919.12 211120 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 1919.7030 4447.8480 4787.5185 813.6740 -48.7212 -1068.5764 0.0000 37568.8755 0.0000 48420.3213 0.0000 48420.3213 48420.3213 0.0000 LINE MINIMIZER BRACKET: DX 7.65522e-06 5.93513e-06 DU -0.0144733 0.00872451 DUDX -3768.13 0.892858 2919.12 LINE MINIMIZER REDUCING GRADIENT FROM 79168.2 TO 79.1682 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 1926.5390 4441.7138 4844.8954 816.6459 -48.7450 -1072.2125 0.0000 37565.8713 0.0000 48474.7079 0.0000 48474.7079 48474.7079 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000508157 DU 0 54.3866 DUDX -79168.2 -79168.2 275479 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 1920.1197 4446.0197 4786.8182 813.6372 -48.7264 -1069.7895 0.0000 37568.2329 0.0000 48416.3118 0.0000 48416.3118 48416.3118 0.0000 LINE MINIMIZER BRACKET: DX 0.000108031 0.000400125 DU -4.00949 58.3961 DUDX -79168.2 4533.21 275479 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 1920.0527 4446.1902 4786.5482 813.6240 -48.7259 -1069.6788 0.0000 37568.2970 0.0000 48416.3073 0.0000 48416.3073 48416.3073 0.0000 LINE MINIMIZER BRACKET: DX 9.72281e-05 1.08031e-05 DU -4.01401 0.00451415 DUDX -79168.2 -3713.15 4533.21 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 1920.0821 4446.1132 4786.6603 813.6295 -48.7262 -1069.7289 0.0000 37568.2682 0.0000 48416.2983 0.0000 48416.2983 48416.2983 0.0000 LINE MINIMIZER BRACKET: DX 4.85519e-06 5.94793e-06 DU -0.00895907 0.0134732 DUDX -3713.15 -2.71669 4533.21 LINE MINIMIZER REDUCING GRADIENT FROM 60239.4 TO 60.2394 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 1941.9159 4436.7954 4840.8929 827.7626 -48.7902 -1090.2908 0.0000 37565.1955 0.0000 48473.4814 0.0000 48473.4814 48473.4814 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00067291 DU 0 57.1831 DUDX -60239.4 -60239.4 209743 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 1923.4831 4443.5278 4785.2085 815.8139 -48.7395 -1074.4419 0.0000 37567.6268 0.0000 48412.4786 0.0000 48412.4786 48412.4786 0.0000 LINE MINIMIZER BRACKET: DX 0.000139568 0.000533341 DU -3.81973 61.0028 DUDX -60239.4 5032.7 209743 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 1923.1163 4443.7716 4785.0175 815.5762 -48.7382 -1073.9812 0.0000 37567.6908 0.0000 48412.4529 0.0000 48412.4529 48412.4529 0.0000 LINE MINIMIZER BRACKET: DX 0.000125611 1.39568e-05 DU -3.8454 0.0256662 DUDX -60239.4 -1357.28 5032.7 PRESSURE: 1110 0 0 0 0 0 0 0 0 0 GPRESSURE: 1110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1110 1923.1937 4443.7195 4785.0519 815.6263 -48.7385 -1074.0792 0.0000 37567.6771 0.0000 48412.4508 0.0000 48412.4508 48412.4508 0.0000 LINE MINIMIZER BRACKET: DX 2.96336e-06 1.09934e-05 DU -0.00211272 0.0277789 DUDX -1357.28 2.42619 5032.7 LINE MINIMIZER REDUCING GRADIENT FROM 78585.6 TO 78.5856 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 1948.8085 4438.1345 4828.2063 821.2365 -48.7562 -1099.9130 0.0000 37564.6124 0.0000 48452.3291 0.0000 48452.3291 48452.3291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000510178 DU 0 39.8784 DUDX -78585.6 -78585.6 223188 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 1928.1903 4441.6244 4784.2991 816.4846 -48.7431 -1081.0946 0.0000 37566.9043 0.0000 48407.6651 0.0000 48407.6651 48407.6651 0.0000 LINE MINIMIZER BRACKET: DX 0.000127886 0.000382292 DU -4.78572 44.6641 DUDX -78585.6 3323.49 223188 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 1927.6477 4441.8133 4784.0020 816.3817 -48.7427 -1080.4094 0.0000 37566.9814 0.0000 48407.6740 0.0000 48407.6740 48407.6740 0.0000 LINE MINIMIZER BRACKET: DX 1.27886e-05 0.000382292 DU -0.00896442 44.6641 DUDX -4741.59 3323.49 223188 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 1927.9651 4441.7019 4784.1665 816.4417 -48.7429 -1080.8121 0.0000 37566.9362 0.0000 48407.6563 0.0000 48407.6563 48407.6563 0.0000 LINE MINIMIZER BRACKET: DX 7.50805e-06 5.28056e-06 DU -0.0177557 0.00879128 DUDX -4741.59 -2.44573 3323.49 LINE MINIMIZER REDUCING GRADIENT FROM 64583.2 TO 64.5832 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 1933.0066 4440.3828 4866.9656 826.0000 -48.7624 -1103.6049 0.0000 37563.9181 0.0000 48477.9058 0.0000 48477.9058 48477.9058 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000613112 DU 0 70.2495 DUDX -64583.2 -64583.2 271062 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 1927.8581 4440.9606 4785.7486 817.4902 -48.7466 -1085.3725 0.0000 37566.3886 0.0000 48404.3269 0.0000 48404.3269 48404.3269 0.0000 LINE MINIMIZER BRACKET: DX 0.000110505 0.000502606 DU -3.32936 73.5789 DUDX -64583.2 4201.49 271062 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 1927.8489 4441.0251 4785.3020 817.3708 -48.7462 -1084.9256 0.0000 37566.4432 0.0000 48404.3182 0.0000 48404.3182 48404.3182 0.0000 LINE MINIMIZER BRACKET: DX 9.94549e-05 1.10505e-05 DU -3.3381 0.00873816 DUDX -64583.2 -2632.77 4201.49 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 1927.8519 4441.0000 4785.4662 817.4163 -48.7464 -1085.0977 0.0000 37566.4222 0.0000 48404.3126 0.0000 48404.3126 48404.3126 0.0000 LINE MINIMIZER BRACKET: DX 4.24907e-06 6.80147e-06 DU -0.00558653 0.0143247 DUDX -2632.77 -3.10117 4201.49 LINE MINIMIZER REDUCING GRADIENT FROM 58777.9 TO 58.7779 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 1918.2229 4440.4347 4852.0239 824.9790 -48.7384 -1084.7404 0.0000 37563.3846 0.0000 48465.5663 0.0000 48465.5663 48465.5663 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000664902 DU 0 61.2537 DUDX -58777.9 -58777.9 241244 PRESSURE: 1120 0 0 0 0 0 0 0 0 0 GPRESSURE: 1120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1120 1924.8130 4440.3594 4785.3883 818.2571 -48.7450 -1085.4192 0.0000 37565.8268 0.0000 48400.4803 0.0000 48400.4803 48400.4803 0.0000 LINE MINIMIZER BRACKET: DX 0.000129493 0.000535409 DU -3.83227 65.0859 DUDX -58777.9 -186.024 241244 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 1923.7209 4440.1703 4787.2029 818.6925 -48.7444 -1085.4971 0.0000 37565.5812 0.0000 48401.1262 0.0000 48401.1262 48401.1262 0.0000 LINE MINIMIZER BRACKET: DX 0.000129493 5.35409e-05 DU -3.83227 0.645896 DUDX -58777.9 -186.024 24326.3 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 1924.6994 4440.3385 4785.5209 818.2983 -48.7449 -1085.4285 0.0000 37565.8021 0.0000 48400.4858 0.0000 48400.4858 48400.4858 0.0000 LINE MINIMIZER BRACKET: DX 0.000129493 5.35409e-06 DU -3.83227 0.0055165 DUDX -58777.9 -186.024 2260.9 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 1924.8016 4440.3573 4785.4011 818.2611 -48.7450 -1085.4202 0.0000 37565.8244 0.0000 48400.4804 0.0000 48400.4804 48400.4804 0.0000 LINE MINIMIZER BRACKET: DX 0.000129493 5.35409e-07 DU -3.83227 3.17334e-05 DUDX -58777.9 -186.024 58.6122 LINE MINIMIZER REDUCING GRADIENT FROM 59950.2 TO 59.9502 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 1905.5979 4433.0915 4851.1984 833.0802 -48.7665 -1073.1617 0.0000 37562.7632 0.0000 48463.8031 0.0000 48463.8031 48463.8031 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000643335 DU 0 63.3228 DUDX -59950.2 -59950.2 249245 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 1920.0774 4438.4731 4785.1015 820.3345 -48.7492 -1083.6749 0.0000 37565.2412 0.0000 48396.8037 0.0000 48396.8037 48396.8037 0.0000 LINE MINIMIZER BRACKET: DX 0.000121759 0.000521577 DU -3.6767 66.9995 DUDX -59950.2 -72.3714 249245 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 1918.2075 4437.7389 4786.8116 821.3288 -48.7510 -1082.8456 0.0000 37564.9919 0.0000 48397.4821 0.0000 48397.4821 48397.4821 0.0000 LINE MINIMIZER BRACKET: DX 0.000121759 5.21577e-05 DU -3.6767 0.678496 DUDX -59950.2 -72.3714 26128.2 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 1919.8862 4438.3977 4785.2223 820.4311 -48.7494 -1083.5941 0.0000 37565.2162 0.0000 48396.8101 0.0000 48396.8101 48396.8101 0.0000 LINE MINIMIZER BRACKET: DX 0.000121759 5.21577e-06 DU -3.6767 0.00642067 DUDX -59950.2 -72.3714 2536.74 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 1920.0582 4438.4655 4785.1131 820.3442 -48.7492 -1083.6668 0.0000 37565.2388 0.0000 48396.8038 0.0000 48396.8038 48396.8038 0.0000 LINE MINIMIZER BRACKET: DX 0.000121759 5.21577e-07 DU -3.6767 0.000101788 DUDX -59950.2 -72.3714 188.414 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 1920.0748 4438.4721 4785.1031 820.3358 -48.7492 -1083.6738 0.0000 37565.2409 0.0000 48396.8037 0.0000 48396.8037 48396.8037 0.0000 LINE MINIMIZER BRACKET: DX 0.000121759 7.05487e-08 DU -3.6767 3.77907e-05 DUDX -59950.2 -72.3714 -37.0989 PRESSURE: 1130 0 0 0 0 0 0 0 0 0 GPRESSURE: 1130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1130 1920.0774 4438.4731 4785.1015 820.3345 -48.7492 -1083.6749 0.0000 37565.2412 0.0000 48396.8037 0.0000 48396.8037 48396.8037 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 67303.9 TO 67.3039 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 1908.8566 4431.3046 4858.8904 824.9063 -48.7462 -1072.3730 0.0000 37562.1412 0.0000 48464.9801 0.0000 48464.9801 48464.9801 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000568386 DU 0 68.1764 DUDX -67303.9 -67303.9 309911 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 1916.9340 4436.7766 4785.1389 820.5984 -48.7489 -1082.1253 0.0000 37564.6806 0.0000 48393.2543 0.0000 48393.2543 48393.2543 0.0000 LINE MINIMIZER BRACKET: DX 0.000102148 0.000466238 DU -3.5494 71.7258 DUDX -67303.9 -1744.23 309911 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 1915.6633 4436.0634 4787.0360 820.7960 -48.7487 -1081.3483 0.0000 37564.4252 0.0000 48393.8869 0.0000 48393.8869 48393.8869 0.0000 LINE MINIMIZER BRACKET: DX 0.000102148 4.66238e-05 DU -3.5494 0.632608 DUDX -67303.9 -1744.23 28942.8 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 1916.8023 4436.7036 4785.2749 820.6159 -48.7489 -1082.0496 0.0000 37564.6549 0.0000 48393.2531 0.0000 48393.2531 48393.2531 0.0000 LINE MINIMIZER BRACKET: DX 4.66238e-06 4.19614e-05 DU -0.00111697 0.633725 DUDX -1744.23 1307.08 28942.8 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 1916.8578 4436.7344 4785.2160 820.6084 -48.7489 -1082.0816 0.0000 37564.6658 0.0000 48393.2519 0.0000 48393.2519 48393.2519 0.0000 LINE MINIMIZER BRACKET: DX 2.69228e-06 1.9701e-06 DU -0.00239624 0.00127927 DUDX -1744.23 17.2228 1307.08 LINE MINIMIZER REDUCING GRADIENT FROM 51182.4 TO 51.1824 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 1917.9659 4432.4005 4861.3014 829.2533 -48.7887 -1092.3445 0.0000 37561.5521 0.0000 48461.3400 0.0000 48461.3400 48461.3400 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000736677 DU 0 68.0882 DUDX -51182.4 -51182.4 227312 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 1915.9480 4435.4768 4785.9850 821.4580 -48.7562 -1084.3224 0.0000 37564.1074 0.0000 48389.8967 0.0000 48389.8967 48389.8967 0.0000 LINE MINIMIZER BRACKET: DX 0.000131277 0.000605401 DU -3.3552 71.4434 DUDX -51182.4 342.456 227312 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 1916.0177 4435.5930 4785.6552 821.3592 -48.7555 -1084.1064 0.0000 37564.1632 0.0000 48389.9264 0.0000 48389.9264 48389.9264 0.0000 LINE MINIMIZER BRACKET: DX 1.31277e-05 0.000605401 DU -0.0297831 71.4434 DUDX -4878.43 342.456 227312 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 1915.9548 4435.4883 4785.9495 821.4480 -48.7561 -1084.3009 0.0000 37564.1130 0.0000 48389.8966 0.0000 48389.8966 48389.8966 0.0000 LINE MINIMIZER BRACKET: DX 1.18149e-05 1.31277e-06 DU -0.029857 7.39968e-05 DUDX -4878.43 -180.151 342.456 PRESSURE: 1140 0 0 0 0 0 0 0 0 0 GPRESSURE: 1140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1140 1915.9522 4435.4839 4785.9630 821.4518 -48.7561 -1084.3090 0.0000 37564.1109 0.0000 48389.8965 0.0000 48389.8965 48389.8965 0.0000 LINE MINIMIZER BRACKET: DX 4.99954e-07 8.12813e-07 DU -8.93069e-05 0.000163304 DUDX -180.151 18.8655 342.456 LINE MINIMIZER REDUCING GRADIENT FROM 70355 TO 70.355 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 1934.2403 4431.0921 4848.8363 825.7481 -48.7717 -1101.6498 0.0000 37560.9542 0.0000 48450.4495 0.0000 48450.4495 48450.4495 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000531017 DU 0 60.553 DUDX -70355 -70355 293832 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 1918.2623 4434.1570 4785.4902 821.6658 -48.7593 -1087.9928 0.0000 37563.5050 0.0000 48386.3282 0.0000 48386.3282 48386.3282 0.0000 LINE MINIMIZER BRACKET: DX 0.000101308 0.000429709 DU -3.56827 64.1213 DUDX -70355 175.782 293832 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 1918.0064 4434.2793 4785.2709 821.6319 -48.7590 -1087.6325 0.0000 37563.5656 0.0000 48386.3625 0.0000 48386.3625 48386.3625 0.0000 LINE MINIMIZER BRACKET: DX 1.01308e-05 0.000429709 DU -0.0343059 64.1213 DUDX -6938.83 175.782 293832 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 1918.2364 4434.1692 4785.4656 821.6623 -48.7593 -1087.9568 0.0000 37563.5110 0.0000 48386.3283 0.0000 48386.3283 48386.3283 0.0000 LINE MINIMIZER BRACKET: DX 1.01308e-06 0.000429709 DU -0.000123574 64.1213 DUDX -536.034 175.782 293832 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 1918.2546 4434.1606 4785.4829 821.6648 -48.7593 -1087.9822 0.0000 37563.5068 0.0000 48386.3282 0.0000 48386.3282 48386.3282 0.0000 LINE MINIMIZER BRACKET: DX 7.14043e-07 2.99033e-07 DU -0.000146897 2.33233e-05 DUDX -536.034 -34.3347 175.782 LINE MINIMIZER REDUCING GRADIENT FROM 51068.6 TO 51.0686 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 1939.9141 4421.9926 4851.5980 836.1789 -48.7765 -1111.8647 0.0000 37560.3199 0.0000 48449.3622 0.0000 48449.3622 48449.3622 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000723447 DU 0 63.034 DUDX -51068.6 -51068.6 208588 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 1921.2688 4431.4189 4785.3846 823.7146 -48.7627 -1092.7957 0.0000 37562.9144 0.0000 48383.1429 0.0000 48383.1429 48383.1429 0.0000 LINE MINIMIZER BRACKET: DX 0.000133668 0.000589779 DU -3.18531 66.2193 DUDX -51068.6 3280.4 208588 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 1920.9473 4431.6834 4785.1202 823.4957 -48.7624 -1092.3226 0.0000 37562.9735 0.0000 48383.1350 0.0000 48383.1350 48383.1350 0.0000 LINE MINIMIZER BRACKET: DX 0.000120301 1.33668e-05 DU -3.19319 0.00788212 DUDX -51068.6 -2111.85 3280.4 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 1921.0724 4431.5797 4785.2163 823.5809 -48.7625 -1092.5078 0.0000 37562.9504 0.0000 48383.1295 0.0000 48383.1295 48383.1295 0.0000 LINE MINIMIZER BRACKET: DX 5.22456e-06 8.14221e-06 DU -0.00549358 0.0133757 DUDX -2111.85 -2.60703 3280.4 LINE MINIMIZER REDUCING GRADIENT FROM 66990.2 TO 66.9902 PRESSURE: 1150 0 0 0 0 0 0 0 0 0 GPRESSURE: 1150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1150 1938.6147 4419.0594 4843.9238 831.6039 -48.7354 -1108.6469 0.0000 37559.7518 0.0000 48435.5714 0.0000 48435.5714 48435.5714 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000546439 DU 0 52.4419 DUDX -66990.2 -66990.2 243206 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 1923.5737 4428.5303 4785.6193 824.6235 -48.7572 -1096.2744 0.0000 37562.2891 0.0000 48379.6044 0.0000 48379.6044 48379.6044 0.0000 LINE MINIMIZER BRACKET: DX 0.000112316 0.000434123 DU -3.52509 55.967 DUDX -66990.2 3888.71 243206 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 1923.2979 4428.8245 4785.2838 824.5046 -48.7577 -1095.9082 0.0000 37562.3552 0.0000 48379.6000 0.0000 48379.6000 48379.6000 0.0000 LINE MINIMIZER BRACKET: DX 0.000101084 1.12316e-05 DU -3.52949 0.00440263 DUDX -66990.2 -3099.03 3888.71 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 1923.4196 4428.6936 4785.4247 824.5570 -48.7575 -1096.0710 0.0000 37562.3259 0.0000 48379.5923 0.0000 48379.5923 48379.5923 0.0000 LINE MINIMIZER BRACKET: DX 4.98522e-06 6.24635e-06 DU -0.00774077 0.0121434 DUDX -3099.03 5.96478 3888.71 LINE MINIMIZER REDUCING GRADIENT FROM 58200.1 TO 58.2001 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 1918.0602 4420.2198 4841.7595 835.7479 -48.7519 -1101.1949 0.0000 37559.1740 0.0000 48425.0145 0.0000 48425.0145 48425.0145 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000622817 DU 0 45.4222 DUDX -58200.1 -58200.1 190102 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 1920.9984 4426.2208 4786.8614 826.4990 -48.7565 -1097.6105 0.0000 37561.6225 0.0000 48375.8350 0.0000 48375.8350 48375.8350 0.0000 LINE MINIMIZER BRACKET: DX 0.000138214 0.000484603 DU -3.75725 49.1795 DUDX -58200.1 3480.96 190102 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 1921.2090 4426.4533 4786.4076 826.2897 -48.7566 -1097.4670 0.0000 37561.6927 0.0000 48375.8288 0.0000 48375.8288 48375.8288 0.0000 LINE MINIMIZER BRACKET: DX 0.000124392 1.38214e-05 DU -3.76353 0.00627985 DUDX -58200.1 -2584.59 3480.96 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 1921.1186 4426.3541 4786.5923 826.3783 -48.7566 -1097.5283 0.0000 37561.6629 0.0000 48375.8212 0.0000 48375.8212 48375.8212 0.0000 LINE MINIMIZER BRACKET: DX 5.87745e-06 7.9439e-06 DU -0.00751557 0.0137954 DUDX -2584.59 -1.9684 3480.96 LINE MINIMIZER REDUCING GRADIENT FROM 67605.1 TO 67.6051 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 1907.2207 4420.7390 4849.2621 832.2904 -48.7324 -1085.6911 0.0000 37558.5296 0.0000 48433.6183 0.0000 48433.6183 48433.6183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000531985 DU 0 57.7971 DUDX -67605.1 -67605.1 269017 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 1917.2645 4424.8242 4786.9926 826.8900 -48.7521 -1095.7149 0.0000 37561.0584 0.0000 48372.5625 0.0000 48372.5625 48372.5625 0.0000 LINE MINIMIZER BRACKET: DX 0.000102028 0.000429956 DU -3.2587 61.0558 DUDX -67605.1 3530.42 269017 PRESSURE: 1160 0 0 0 0 0 0 0 0 0 GPRESSURE: 1160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1160 1917.6245 4424.9677 4786.6848 826.8251 -48.7526 -1095.9059 0.0000 37561.1188 0.0000 48372.5625 0.0000 48372.5625 48372.5625 0.0000 LINE MINIMIZER BRACKET: DX 9.18256e-05 1.02028e-05 DU -3.25879 8.30801e-05 DUDX -67605.1 -3519.02 3530.42 LINE MINIMIZER REDUCING GRADIENT FROM 42150.4 TO 42.1504 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 1891.0473 4416.0525 4885.0511 842.8512 -48.7723 -1075.6268 0.0000 37558.0434 0.0000 48468.6464 0.0000 48468.6464 48468.6464 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000886109 DU 0 96.0839 DUDX -42150.4 -42150.4 243080 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 1913.0251 4423.4091 4786.8431 828.4250 -48.7555 -1093.5540 0.0000 37560.6855 0.0000 48370.0783 0.0000 48370.0783 48370.0783 0.0000 LINE MINIMIZER BRACKET: DX 0.000124017 0.000762092 DU -2.48415 98.5681 DUDX -42150.4 2109.31 243080 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 1913.4722 4423.5606 4786.6145 828.2550 -48.7552 -1093.7963 0.0000 37560.7289 0.0000 48370.0797 0.0000 48370.0797 48370.0797 0.0000 LINE MINIMIZER BRACKET: DX 1.24017e-05 0.000762092 DU -0.00141266 98.5681 DUDX -2318.15 2109.31 243080 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 1913.2369 4423.4808 4786.7288 828.3441 -48.7554 -1093.6692 0.0000 37560.7060 0.0000 48370.0721 0.0000 48370.0721 48370.0721 0.0000 LINE MINIMIZER BRACKET: DX 6.51854e-06 5.88313e-06 DU -0.00764413 0.00623148 DUDX -2318.15 9.21958 2109.31 LINE MINIMIZER REDUCING GRADIENT FROM 48166.9 TO 48.1669 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 1893.3115 4415.6551 4848.2341 838.1319 -48.7594 -1076.9312 0.0000 37557.6650 0.0000 48427.3071 0.0000 48427.3071 48427.3071 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000729234 DU 0 57.235 DUDX -48166.9 -48166.9 207535 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 1908.4031 4421.5472 4786.5888 829.6049 -48.7563 -1090.9014 0.0000 37560.1243 0.0000 48366.6106 0.0000 48366.6106 48366.6106 0.0000 LINE MINIMIZER BRACKET: DX 0.000138666 0.000590568 DU -3.46146 60.6964 DUDX -48166.9 -1392.85 207535 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 1906.4930 4420.7889 4788.1704 830.2231 -48.7567 -1089.6635 0.0000 37559.8771 0.0000 48367.1323 0.0000 48367.1323 48367.1323 0.0000 LINE MINIMIZER BRACKET: DX 0.000138666 5.90568e-05 DU -3.46146 0.521719 DUDX -48166.9 -1392.85 19104.2 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 1908.2081 4421.4697 4786.7022 829.6645 -48.7563 -1090.7792 0.0000 37560.0996 0.0000 48366.6084 0.0000 48366.6084 48366.6084 0.0000 LINE MINIMIZER BRACKET: DX 5.90568e-06 5.31511e-05 DU -0.00221038 0.523929 DUDX -1392.85 644.19 19104.2 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 1908.2696 4421.4942 4786.6653 829.6456 -48.7563 -1090.8179 0.0000 37560.1075 0.0000 48366.6078 0.0000 48366.6078 48366.6078 0.0000 LINE MINIMIZER BRACKET: DX 4.03799e-06 1.86769e-06 DU -0.0027878 0.000577416 DUDX -1392.85 -0.364082 644.19 LINE MINIMIZER REDUCING GRADIENT FROM 70860.3 TO 70.8603 PRESSURE: 1170 0 0 0 0 0 0 0 0 0 GPRESSURE: 1170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1170 1898.8445 4414.5501 4835.2413 843.6807 -48.7816 -1091.0684 0.0000 37557.1109 0.0000 48409.5775 0.0000 48409.5775 48409.5775 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000492411 DU 0 42.9697 DUDX -70860.3 -70860.3 247629 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 1905.1649 4419.4455 4786.2469 832.2343 -48.7622 -1091.2087 0.0000 37559.4321 0.0000 48362.5528 0.0000 48362.5528 48362.5528 0.0000 LINE MINIMIZER BRACKET: DX 0.000110332 0.000382079 DU -4.05506 47.0248 DUDX -70860.3 -2049.03 247629 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 1904.2228 4418.8031 4787.5771 833.2045 -48.7642 -1091.2987 0.0000 37559.1988 0.0000 48362.9434 0.0000 48362.9434 48362.9434 0.0000 LINE MINIMIZER BRACKET: DX 0.000110332 3.82079e-05 DU -4.05506 0.390628 DUDX -70860.3 -2049.03 22550.8 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 1905.0676 4419.3797 4786.3451 832.3296 -48.7624 -1091.2187 0.0000 37559.4087 0.0000 48362.5496 0.0000 48362.5496 48362.5496 0.0000 LINE MINIMIZER BRACKET: DX 3.82079e-06 3.43871e-05 DU -0.00317602 0.393804 DUDX -2049.03 395.018 22550.8 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 1905.0832 4419.3903 4786.3288 832.3142 -48.7624 -1091.2171 0.0000 37559.4125 0.0000 48362.5494 0.0000 48362.5494 48362.5494 0.0000 LINE MINIMIZER BRACKET: DX 3.20539e-06 6.15398e-07 DU -0.003325 0.00014898 DUDX -2049.03 1.11725 395.018 LINE MINIMIZER REDUCING GRADIENT FROM 69778.9 TO 69.7789 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 1918.5756 4413.3256 4817.0700 838.4887 -48.7540 -1106.3614 0.0000 37556.4146 0.0000 48388.7590 0.0000 48388.7590 48388.7590 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00049664 DU 0 26.2096 DUDX -69778.9 -69778.9 180862 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 1907.9725 4417.1197 4784.7665 833.5851 -48.7602 -1095.8424 0.0000 37558.5546 0.0000 48357.3958 0.0000 48357.3958 48357.3958 0.0000 LINE MINIMIZER BRACKET: DX 0.000141388 0.000355252 DU -5.15361 31.3632 DUDX -69778.9 -2264.59 180862 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 1908.8173 4416.6186 4785.6164 833.9617 -48.7597 -1096.9651 0.0000 37558.3396 0.0000 48357.6288 0.0000 48357.6288 48357.6288 0.0000 LINE MINIMIZER BRACKET: DX 0.000141388 3.55252e-05 DU -5.15361 0.232991 DUDX -69778.9 -2264.59 15417.3 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 1908.0783 4417.0539 4784.8470 833.6321 -48.7602 -1095.9874 0.0000 37558.5271 0.0000 48357.3908 0.0000 48357.3908 48357.3908 0.0000 LINE MINIMIZER BRACKET: DX 4.55908e-06 3.09661e-05 DU -0.00507479 0.238066 DUDX -2264.59 -8.58384 15417.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 129164 TO 129.164 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 1917.5037 4407.8153 4980.5624 844.3817 -48.7668 -1103.7370 0.0000 37558.5205 0.0000 48556.2798 0.0000 48556.2798 48556.2798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00040732 DU 0 198.889 DUDX -129164 -129164 833115 PRESSURE: 1180 0 0 0 0 0 0 0 0 0 GPRESSURE: 1180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1180 1908.6607 4416.3459 4783.8184 834.1060 -48.7608 -1097.1548 0.0000 37558.5260 0.0000 48355.5414 0.0000 48355.5414 48355.5414 0.0000 LINE MINIMIZER BRACKET: DX 4.26034e-05 0.000364716 DU -1.84938 200.738 DUDX -129164 42793.7 833115 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 1908.5075 4416.5300 4783.4159 833.9672 -48.7606 -1096.8728 0.0000 37558.5263 0.0000 48355.3134 0.0000 48355.3134 48355.3134 0.0000 LINE MINIMIZER BRACKET: DX 3.20286e-05 1.05748e-05 DU -2.07734 0.227961 DUDX -129164 258.655 42793.7 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 1908.4622 4416.5847 4783.3792 833.9279 -48.7606 -1096.7864 0.0000 37558.5263 0.0000 48355.3333 0.0000 48355.3333 48355.3333 0.0000 LINE MINIMIZER BRACKET: DX 3.20286e-06 1.05748e-05 DU -0.0198968 0.227961 DUDX -12700.4 258.655 42793.7 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 1908.5029 4416.5355 4783.4105 833.9632 -48.7606 -1096.8642 0.0000 37558.5263 0.0000 48355.3135 0.0000 48355.3135 48355.3135 0.0000 LINE MINIMIZER BRACKET: DX 3.20286e-07 1.05748e-05 DU -0.000134904 0.227961 DUDX -1035.83 258.655 42793.7 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 1908.5066 4416.5310 4783.4149 833.9664 -48.7606 -1096.8712 0.0000 37558.5263 0.0000 48355.3134 0.0000 48355.3134 48355.3134 0.0000 LINE MINIMIZER BRACKET: DX 6.09274e-08 1.05748e-05 DU -2.46029e-07 0.227961 DUDX 12.4326 258.655 42793.7 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 1908.5075 4416.5300 4783.4159 833.9672 -48.7606 -1096.8728 0.0000 37558.5263 0.0000 48355.3134 0.0000 48355.3134 48355.3134 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 18569.5 TO 18.5695 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 1999.5369 4408.3765 5007.3767 838.4039 -48.6966 -1132.3476 0.0000 37558.3999 0.0000 48631.0496 0.0000 48631.0496 48631.0496 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238205 DU 0 275.736 DUDX -18569.5 -18569.5 240721 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 1913.7060 4414.4525 4785.0452 832.9930 -48.7540 -1101.6680 0.0000 37558.5128 0.0000 48354.2875 0.0000 48354.2875 48354.2875 0.0000 LINE MINIMIZER BRACKET: DX 0.000238205 0.00214385 DU -1.02593 276.762 DUDX -18569.5 9866.3 240721 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 1911.7974 4415.1444 4783.9105 833.2950 -48.7563 -1100.0317 0.0000 37558.5175 0.0000 48353.8768 0.0000 48353.8768 48353.8768 0.0000 LINE MINIMIZER BRACKET: DX 0.000155295 8.291e-05 DU -1.43661 0.410684 DUDX -18569.5 29.9799 9866.3 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 1911.4517 4415.2777 4783.7650 833.3559 -48.7567 -1099.7213 0.0000 37558.5184 0.0000 48353.8907 0.0000 48353.8907 48353.8907 0.0000 LINE MINIMIZER BRACKET: DX 1.55295e-05 8.291e-05 DU -0.013917 0.410684 DUDX -1819.76 29.9799 9866.3 PRESSURE: 1190 0 0 0 0 0 0 0 0 0 GPRESSURE: 1190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1190 1911.7627 4415.1576 4783.8950 833.3010 -48.7563 -1100.0007 0.0000 37558.5176 0.0000 48353.8769 0.0000 48353.8769 48353.8769 0.0000 LINE MINIMIZER BRACKET: DX 1.55295e-06 8.291e-05 DU -9.18155e-05 0.410684 DUDX -154.891 29.9799 9866.3 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 1911.7916 4415.1466 4783.9079 833.2960 -48.7563 -1100.0265 0.0000 37558.5175 0.0000 48353.8768 0.0000 48353.8768 48353.8768 0.0000 LINE MINIMIZER BRACKET: DX 1.2917e-06 2.61255e-07 DU -0.000100175 8.35923e-06 DUDX -154.891 -1.11955 29.9799 LINE MINIMIZER REDUCING GRADIENT FROM 16167.7 TO 16.1677 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 2012.6350 4417.6919 4984.2705 833.4321 -48.6915 -1135.1240 0.0000 37558.4151 0.0000 48622.6292 0.0000 48622.6292 48622.6292 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238806 DU 0 268.752 DUDX -16167.7 -16167.7 231528 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 1916.0074 4413.7821 4786.2691 832.3593 -48.7497 -1105.0038 0.0000 37558.5068 0.0000 48353.1713 0.0000 48353.1713 48353.1713 0.0000 LINE MINIMIZER BRACKET: DX 0.000238806 0.00214925 DU -0.705456 269.458 DUDX -16167.7 10282.8 231528 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 1914.2150 4414.2694 4784.8656 832.6981 -48.7523 -1103.1119 0.0000 37558.5110 0.0000 48352.6949 0.0000 48352.6949 48352.6949 0.0000 LINE MINIMIZER BRACKET: DX 0.00014605 9.27557e-05 DU -1.1819 0.476445 DUDX -16167.7 -7.18894 10282.8 LINE MINIMIZER REDUCING GRADIENT FROM 14426 TO 14.426 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 1972.9298 4417.6441 5018.5523 836.7929 -48.6733 -1093.9452 0.0000 37558.3653 0.0000 48661.6659 0.0000 48661.6659 48661.6659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232704 DU 0 308.971 DUDX -14426 -14426 249696 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 1915.8735 4413.2175 4785.9137 831.7173 -48.7441 -1103.2344 0.0000 37558.4958 0.0000 48353.2393 0.0000 48353.2393 48353.2393 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000232704 DU 0 0.544388 DUDX -14426 -14426 19019.5 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 1914.8128 4413.7805 4784.5838 832.2339 -48.7488 -1103.1923 0.0000 37558.5044 0.0000 48351.9744 0.0000 48351.9744 48351.9744 0.0000 LINE MINIMIZER BRACKET: DX 0.000100117 0.000132587 DU -0.720516 1.2649 DUDX -14426 24.0096 19019.5 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 1914.7452 4413.8269 4784.5620 832.2775 -48.7491 -1103.1861 0.0000 37558.5050 0.0000 48351.9813 0.0000 48351.9813 48351.9813 0.0000 LINE MINIMIZER BRACKET: DX 1.00117e-05 0.000132587 DU -0.00692824 1.2649 DUDX -1418.16 24.0096 19019.5 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 1914.8060 4413.7851 4784.5811 832.2382 -48.7488 -1103.1917 0.0000 37558.5045 0.0000 48351.9745 0.0000 48351.9745 48351.9745 0.0000 LINE MINIMIZER BRACKET: DX 1.00117e-06 0.000132587 DU -8.14425e-05 1.2649 DUDX -120.17 24.0096 19019.5 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 1914.8121 4413.7810 4784.5835 832.2344 -48.7488 -1103.1922 0.0000 37558.5044 0.0000 48351.9744 0.0000 48351.9744 48351.9744 0.0000 LINE MINIMIZER BRACKET: DX 1.14077e-07 0.000132587 DU -6.40291e-06 1.2649 DUDX 7.58172 24.0096 19019.5 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 1914.8128 4413.7805 4784.5838 832.2339 -48.7488 -1103.1923 0.0000 37558.5044 0.0000 48351.9744 0.0000 48351.9744 48351.9744 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 22906.9 TO 22.9069 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 1940.5940 4416.2986 4912.2731 841.4179 -48.7427 -1075.7727 0.0000 37558.3502 0.0000 48544.4183 0.0000 48544.4183 48544.4183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145616 DU 0 192.444 DUDX -22906.9 -22906.9 277431 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 1913.9980 4412.5914 4783.3916 832.4528 -48.7480 -1101.1903 0.0000 37558.4884 0.0000 48350.9839 0.0000 48350.9839 48350.9839 0.0000 LINE MINIMIZER BRACKET: DX 0.000145616 0.00131055 DU -0.990475 193.434 DUDX -22906.9 9284.89 277431 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 1914.1558 4412.9018 4783.3977 832.3730 -48.7482 -1101.7846 0.0000 37558.4930 0.0000 48350.7886 0.0000 48350.7886 48350.7886 0.0000 LINE MINIMIZER BRACKET: DX 0.000103593 4.20228e-05 DU -1.18581 0.195336 DUDX -22906.9 6.66668 9284.89 LINE MINIMIZER REDUCING GRADIENT FROM 12159.4 TO 12.1594 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 1894.1001 4422.0284 4892.7285 835.4645 -48.8018 -1056.3267 0.0000 37558.2757 0.0000 48497.4687 0.0000 48497.4687 48497.4687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00240455 DU 0 146.68 DUDX -12159.4 -12159.4 135624 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 1910.3574 4412.5977 4783.1069 831.8963 -48.7535 -1098.0958 0.0000 37558.4708 0.0000 48349.5799 0.0000 48349.5799 48349.5799 0.0000 LINE MINIMIZER BRACKET: DX 0.000240455 0.0021641 DU -1.20871 147.889 DUDX -12159.4 2134.47 135624 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 1910.8982 4412.6257 4782.9969 831.9566 -48.7527 -1098.6571 0.0000 37558.4741 0.0000 48349.5417 0.0000 48349.5417 48349.5417 0.0000 LINE MINIMIZER BRACKET: DX 0.00020462 3.5835e-05 DU -1.24684 0.0381312 DUDX -12159.4 -6.53881 2134.47 LINE MINIMIZER REDUCING GRADIENT FROM 23972 TO 23.972 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 1892.8313 4419.3279 5001.3145 835.3962 -48.7941 -1072.1289 0.0000 37558.2115 0.0000 48586.1584 0.0000 48586.1584 48586.1584 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136921 DU 0 236.617 DUDX -23972 -23972 310073 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 1907.6539 4412.6276 4784.8899 831.4481 -48.7568 -1096.8435 0.0000 37558.4473 0.0000 48349.4665 0.0000 48349.4665 48349.4665 0.0000 LINE MINIMIZER BRACKET: DX 0.000136921 0.00123229 DU -0.0752603 236.692 DUDX -23972 22924.7 310073 PRESSURE: 1210 0 0 0 0 0 0 0 0 0 GPRESSURE: 1210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1210 1909.1980 4412.6097 4783.2718 831.6673 -48.7548 -1097.7519 0.0000 37558.4603 0.0000 48348.7004 0.0000 48348.7004 48348.7004 0.0000 LINE MINIMIZER BRACKET: DX 7.00633e-05 6.68573e-05 DU -0.841286 0.766026 DUDX -23972 -13.3834 22924.7 LINE MINIMIZER REDUCING GRADIENT FROM 18830.9 TO 18.8309 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 1915.9841 4421.7963 4877.2889 824.9284 -48.7227 -1087.3094 0.0000 37558.0926 0.0000 48462.0582 0.0000 48462.0582 48462.0582 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00144672 DU 0 113.358 DUDX -18830.9 -18830.9 174502 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 1908.5053 4412.7324 4783.2645 830.3639 -48.7516 -1097.1591 0.0000 37558.4231 0.0000 48347.3784 0.0000 48347.3784 48347.3784 0.0000 LINE MINIMIZER BRACKET: DX 0.000144672 0.00130204 DU -1.32201 114.68 DUDX -18830.9 579.625 174502 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 1908.5607 4412.7121 4783.1713 830.4880 -48.7519 -1097.2229 0.0000 37558.4268 0.0000 48347.3841 0.0000 48347.3841 48347.3841 0.0000 LINE MINIMIZER BRACKET: DX 1.44672e-05 0.00130204 DU -0.00569209 114.68 DUDX -1368 579.625 174502 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 1908.5215 4412.7261 4783.2346 830.4007 -48.7517 -1097.1782 0.0000 37558.4242 0.0000 48347.3772 0.0000 48347.3772 48347.3772 0.0000 LINE MINIMIZER BRACKET: DX 1.01584e-05 4.30878e-06 DU -0.00696616 0.00127407 DUDX -1368 -0.573095 579.625 LINE MINIMIZER REDUCING GRADIENT FROM 20011.6 TO 20.0116 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 1931.2931 4410.9568 4849.3113 837.6012 -48.7789 -1094.9345 0.0000 37557.9950 0.0000 48443.4440 0.0000 48443.4440 48443.4440 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011973 DU 0 96.0668 DUDX -20011.6 -20011.6 172070 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 1909.6362 4412.0265 4781.5662 830.7907 -48.7545 -1097.4040 0.0000 37558.3808 0.0000 48346.2420 0.0000 48346.2420 48346.2420 0.0000 LINE MINIMIZER BRACKET: DX 0.00011973 0.00107757 DU -1.13517 97.202 DUDX -20011.6 1024.72 172070 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 1909.5131 4412.0913 4781.6446 830.7482 -48.7542 -1097.3859 0.0000 37558.3852 0.0000 48346.2423 0.0000 48346.2423 48346.2423 0.0000 LINE MINIMIZER BRACKET: DX 1.1973e-05 0.00107757 DU -0.000315638 97.202 DUDX -1071.73 1024.72 172070 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 1909.5759 4412.0579 4781.6020 830.7699 -48.7543 -1097.3953 0.0000 37558.3830 0.0000 48346.2391 0.0000 48346.2391 48346.2391 0.0000 LINE MINIMIZER BRACKET: DX 6.13666e-06 5.83636e-06 DU -0.003186 0.00287037 DUDX -1071.73 3.00992 1024.72 LINE MINIMIZER REDUCING GRADIENT FROM 19252.8 TO 19.2528 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 1935.6036 4410.9562 4873.6843 831.4475 -48.7582 -1105.0527 0.0000 37557.9040 0.0000 48455.7848 0.0000 48455.7848 48455.7848 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111425 DU 0 109.546 DUDX -19252.8 -19252.8 205469 PRESSURE: 1220 0 0 0 0 0 0 0 0 0 GPRESSURE: 1220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1220 1911.2100 4411.4698 4781.4194 830.3206 -48.7547 -1098.5195 0.0000 37558.3347 0.0000 48345.4803 0.0000 48345.4803 48345.4803 0.0000 LINE MINIMIZER BRACKET: DX 0.000111425 0.00100283 DU -0.758844 110.305 DUDX -19252.8 5612.62 205469 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 1910.8219 4411.5935 4781.2639 830.4117 -48.7547 -1098.2725 0.0000 37558.3456 0.0000 48345.4095 0.0000 48345.4095 48345.4095 0.0000 LINE MINIMIZER BRACKET: DX 8.62546e-05 2.51706e-05 DU -0.829588 0.0707436 DUDX -19252.8 8.18488 5612.62 LINE MINIMIZER REDUCING GRADIENT FROM 18700.8 TO 18.7008 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 1923.8032 4412.3988 4843.9272 825.9128 -48.7699 -1112.4207 0.0000 37557.8487 0.0000 48402.7000 0.0000 48402.7000 48402.7000 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104208 DU 0 57.2905 DUDX -18700.8 -18700.8 125182 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 1911.4981 4411.1421 4782.9873 829.4841 -48.7566 -1100.4262 0.0000 37558.2822 0.0000 48344.2111 0.0000 48344.2111 48344.2111 0.0000 LINE MINIMIZER BRACKET: DX 0.000132249 0.000909829 DU -1.19841 58.4889 DUDX -18700.8 549.379 125182 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 1911.4176 4411.1801 4782.7302 829.5721 -48.7564 -1100.2155 0.0000 37558.2885 0.0000 48344.2165 0.0000 48344.2165 48344.2165 0.0000 LINE MINIMIZER BRACKET: DX 1.32249e-05 0.000909829 DU -0.00539643 58.4889 DUDX -1367.84 549.379 125182 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 1911.4747 4411.1529 4782.9116 829.5092 -48.7565 -1100.3659 0.0000 37558.2841 0.0000 48344.2101 0.0000 48344.2101 48344.2101 0.0000 LINE MINIMIZER BRACKET: DX 9.43065e-06 3.79428e-06 DU -0.00640201 0.00100558 DUDX -1367.84 -0.485773 549.379 LINE MINIMIZER REDUCING GRADIENT FROM 14558.6 TO 14.5586 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 1911.6749 4416.3060 4832.1289 826.6557 -48.7638 -1085.6611 0.0000 37557.7175 0.0000 48410.0580 0.0000 48410.0580 48410.0580 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00121823 DU 0 65.8479 DUDX -14558.6 -14558.6 117283 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 1910.8811 4411.3117 4781.9569 828.8220 -48.7573 -1099.1101 0.0000 37558.2236 0.0000 48343.3280 0.0000 48343.3280 48343.3280 0.0000 LINE MINIMIZER BRACKET: DX 0.000129248 0.00108898 DU -0.882113 66.73 DUDX -14558.6 872.385 117283 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 1910.9338 4411.2917 4781.9810 828.8864 -48.7572 -1099.2389 0.0000 37558.2296 0.0000 48343.3266 0.0000 48343.3266 48343.3266 0.0000 LINE MINIMIZER BRACKET: DX 0.000116324 1.29248e-05 DU -0.88352 0.00140629 DUDX -14558.6 -660.24 872.385 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 1910.9110 4411.3002 4781.9688 828.8586 -48.7572 -1099.1837 0.0000 37558.2271 0.0000 48343.3248 0.0000 48343.3248 48343.3248 0.0000 LINE MINIMIZER BRACKET: DX 5.54811e-06 7.37673e-06 DU -0.00176197 0.00316826 DUDX -660.24 -2.03539 872.385 LINE MINIMIZER REDUCING GRADIENT FROM 21563.9 TO 21.5639 PRESSURE: 1230 0 0 0 0 0 0 0 0 0 GPRESSURE: 1230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1230 1899.1794 4416.6133 4819.0744 828.8360 -48.7770 -1077.0208 0.0000 37557.6537 0.0000 48395.5591 0.0000 48395.5591 48395.5591 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000774194 DU 0 52.2342 DUDX -21563.9 -21563.9 148164 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 1908.8080 4411.5892 4780.7614 828.6282 -48.7596 -1096.8023 0.0000 37558.1574 0.0000 48342.3823 0.0000 48342.3823 48342.3823 0.0000 LINE MINIMIZER BRACKET: DX 9.37551e-05 0.000680439 DU -0.942502 53.1767 DUDX -21563.9 1387.58 148164 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 1909.0098 4411.5560 4780.8050 828.6482 -48.7594 -1097.0441 0.0000 37558.1644 0.0000 48342.3801 0.0000 48342.3801 48342.3801 0.0000 LINE MINIMIZER BRACKET: DX 8.43796e-05 9.37551e-06 DU -0.944758 0.00225629 DUDX -21563.9 -887.483 1387.58 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 1908.9302 4411.5689 4780.7858 828.6403 -48.7594 -1096.9491 0.0000 37558.1617 0.0000 48342.3784 0.0000 48342.3784 48342.3784 0.0000 LINE MINIMIZER BRACKET: DX 3.68775e-06 5.68776e-06 DU -0.00165914 0.00391543 DUDX -887.483 7.95661 1387.58 LINE MINIMIZER REDUCING GRADIENT FROM 14312.8 TO 14.3128 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 1888.3501 4420.5803 4813.2114 821.9938 -48.7281 -1078.9014 0.0000 37557.5879 0.0000 48374.0940 0.0000 48374.0940 48374.0940 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106735 DU 0 31.7156 DUDX -14312.8 -14312.8 72898.3 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 1904.8202 4412.5557 4781.5419 827.2199 -48.7543 -1094.2967 0.0000 37558.0681 0.0000 48341.1548 0.0000 48341.1548 48341.1548 0.0000 LINE MINIMIZER BRACKET: DX 0.000173492 0.000893855 DU -1.22363 32.9392 DUDX -14312.8 188.873 72898.3 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 1905.2181 4412.4487 4781.3855 827.3559 -48.7548 -1094.5668 0.0000 37558.0775 0.0000 48341.1641 0.0000 48341.1641 48341.1641 0.0000 LINE MINIMIZER BRACKET: DX 1.73492e-05 0.000893855 DU -0.00927169 32.9392 DUDX -1256.47 188.873 72898.3 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 1904.8720 4412.5416 4781.5204 827.2376 -48.7543 -1094.3320 0.0000 37558.0694 0.0000 48341.1546 0.0000 48341.1546 48341.1546 0.0000 LINE MINIMIZER BRACKET: DX 1.5084e-05 2.2652e-06 DU -0.00949386 0.000222167 DUDX -1256.47 0.223788 188.873 LINE MINIMIZER REDUCING GRADIENT FROM 18573.2 TO 18.5732 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 1890.6156 4418.0810 4826.4093 825.7687 -48.7435 -1084.0742 0.0000 37557.4963 0.0000 48385.5532 0.0000 48385.5532 48385.5532 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000778354 DU 0 44.3986 DUDX -18573.2 -18573.2 123164 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 1902.5896 4412.9630 4781.9416 826.8578 -48.7529 -1093.2563 0.0000 37557.9988 0.0000 48340.3417 0.0000 48340.3417 48340.3417 0.0000 LINE MINIMIZER BRACKET: DX 9.55931e-05 0.000682761 DU -0.812917 45.2115 DUDX -18573.2 1500.84 123164 PRESSURE: 1240 0 0 0 0 0 0 0 0 0 GPRESSURE: 1240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1240 1902.8113 4412.9177 4781.8281 826.8931 -48.7531 -1093.3661 0.0000 37558.0057 0.0000 48340.3367 0.0000 48340.3367 48340.3367 0.0000 LINE MINIMIZER BRACKET: DX 8.60338e-05 9.55931e-06 DU -0.817859 0.00494272 DUDX -18573.2 -488.456 1500.84 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 1902.7573 4412.9287 4781.8542 826.8845 -48.7530 -1093.3395 0.0000 37558.0040 0.0000 48340.3361 0.0000 48340.3361 48340.3361 0.0000 LINE MINIMIZER BRACKET: DX 2.32185e-06 7.23746e-06 DU -0.000596392 0.00553911 DUDX -488.456 -4.86537 1500.84 LINE MINIMIZER REDUCING GRADIENT FROM 18658.2 TO 18.6582 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 1903.3122 4418.0333 4803.1442 825.1469 -48.7273 -1089.5185 0.0000 37557.4110 0.0000 48368.8019 0.0000 48368.8019 48368.8019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000738321 DU 0 28.4657 DUDX -18658.2 -18658.2 94898.2 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 1902.2471 4413.3969 4781.0344 826.3398 -48.7488 -1092.9534 0.0000 37557.9071 0.0000 48339.2231 0.0000 48339.2231 48339.2231 0.0000 LINE MINIMIZER BRACKET: DX 0.00012039 0.000617931 DU -1.11298 29.5787 DUDX -18658.2 158.564 94898.2 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 1902.2877 4413.3437 4781.0400 826.3896 -48.7492 -1092.9961 0.0000 37557.9168 0.0000 48339.2326 0.0000 48339.2326 48339.2326 0.0000 LINE MINIMIZER BRACKET: DX 1.2039e-05 0.000617931 DU -0.00943725 29.5787 DUDX -1720.34 158.564 94898.2 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 1902.2511 4413.3915 4781.0342 826.3447 -48.7488 -1092.9577 0.0000 37557.9081 0.0000 48339.2231 0.0000 48339.2231 48339.2231 0.0000 LINE MINIMIZER BRACKET: DX 1.08351e-05 1.2039e-06 DU -0.00946522 2.79745e-05 DUDX -1720.34 -29.2941 158.564 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 1902.2499 4413.3930 4781.0343 826.3434 -48.7488 -1092.9565 0.0000 37557.9078 0.0000 48339.2231 0.0000 48339.2231 48339.2231 0.0000 LINE MINIMIZER BRACKET: DX 3.35682e-07 8.68218e-07 DU -2.8801e-05 5.67755e-05 DUDX -29.2941 23.0869 158.564 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 1902.2501 4413.3928 4781.0343 826.3435 -48.7488 -1092.9566 0.0000 37557.9078 0.0000 48339.2231 0.0000 48339.2231 48339.2231 0.0000 LINE MINIMIZER BRACKET: DX 3.00095e-07 3.55872e-08 DU -3.23371e-05 3.53608e-06 DUDX -29.2941 17.5338 23.0869 LINE MINIMIZER REDUCING GRADIENT FROM 12963.9 TO 12.9639 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 1916.4052 4416.7142 4810.2401 824.0519 -48.7110 -1108.1475 0.0000 37557.3145 0.0000 48367.8675 0.0000 48367.8675 48367.8675 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000997276 DU 0 28.6444 DUDX -12963.9 -12963.9 69314.6 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 1903.8794 4413.6158 4781.5085 825.7304 -48.7429 -1095.5777 0.0000 37557.8153 0.0000 48338.2288 0.0000 48338.2288 48338.2288 0.0000 LINE MINIMIZER BRACKET: DX 0.000155069 0.000842207 DU -0.994288 29.6387 DUDX -12963.9 138.479 69314.6 PRESSURE: 1250 0 0 0 0 0 0 0 0 0 GPRESSURE: 1250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1250 1903.7071 4413.5886 4781.3925 825.7874 -48.7435 -1095.3199 0.0000 37557.8245 0.0000 48338.2368 0.0000 48338.2368 48338.2368 0.0000 LINE MINIMIZER BRACKET: DX 1.55069e-05 0.000842207 DU -0.00801367 29.6387 DUDX -1171.05 138.479 69314.6 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 1903.8611 4413.6129 4781.4956 825.7363 -48.7429 -1095.5505 0.0000 37557.8162 0.0000 48338.2286 0.0000 48338.2286 48338.2286 0.0000 LINE MINIMIZER BRACKET: DX 1.38683e-05 1.63857e-06 DU -0.00816701 0.00015334 DUDX -1171.05 0.118541 138.479 LINE MINIMIZER REDUCING GRADIENT FROM 20092.9 TO 20.0929 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 1924.3002 4416.5032 4813.6076 824.5338 -48.7002 -1109.2457 0.0000 37557.2032 0.0000 48378.2021 0.0000 48378.2021 48378.2021 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000644182 DU 0 39.9735 DUDX -20092.9 -20092.9 142254 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 1905.8872 4413.7445 4780.9341 825.2958 -48.7377 -1097.4221 0.0000 37557.7411 0.0000 48337.4429 0.0000 48337.4429 48337.4429 0.0000 LINE MINIMIZER BRACKET: DX 7.87833e-05 0.000565399 DU -0.785711 40.7592 DUDX -20092.9 162.437 142254 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 1905.6787 4413.7285 4780.9332 825.3362 -48.7382 -1097.2374 0.0000 37557.7486 0.0000 48337.4496 0.0000 48337.4496 48337.4496 0.0000 LINE MINIMIZER BRACKET: DX 7.87833e-06 0.000565399 DU -0.00670043 40.7592 DUDX -1867.42 162.437 142254 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 1905.8663 4413.7428 4780.9334 825.2998 -48.7377 -1097.4036 0.0000 37557.7418 0.0000 48337.4429 0.0000 48337.4429 48337.4429 0.0000 LINE MINIMIZER BRACKET: DX 7.0905e-06 7.87833e-07 DU -0.00676512 6.46878e-05 DUDX -1867.42 -40.5767 162.437 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 1905.8698 4413.7431 4780.9335 825.2991 -48.7377 -1097.4067 0.0000 37557.7417 0.0000 48337.4429 0.0000 48337.4429 48337.4429 0.0000 LINE MINIMIZER BRACKET: DX 7.0905e-06 1.30283e-07 DU -0.00676512 1.63791e-05 DUDX -1867.42 -40.5767 -7.00489 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 1905.8663 4413.7428 4780.9334 825.2998 -48.7377 -1097.4036 0.0000 37557.7418 0.0000 48337.4429 0.0000 48337.4429 48337.4429 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 12044.1 TO 12.0441 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 1919.2155 4412.6343 4805.6691 828.7220 -48.7381 -1104.7413 0.0000 37557.1234 0.0000 48369.8849 0.0000 48369.8849 48369.8849 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102793 DU 0 32.442 DUDX -12044.1 -12044.1 73827.5 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 1907.2181 4413.4068 4780.0252 825.6236 -48.7378 -1098.5896 0.0000 37557.6561 0.0000 48336.6024 0.0000 48336.6024 48336.6024 0.0000 LINE MINIMIZER BRACKET: DX 0.000141963 0.000885969 DU -0.840441 33.2825 DUDX -12044.1 195.348 73827.5 PRESSURE: 1260 0 0 0 0 0 0 0 0 0 GPRESSURE: 1260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1260 1907.0758 4413.4378 4780.0523 825.5890 -48.7378 -1098.4735 0.0000 37557.6646 0.0000 48336.6083 0.0000 48336.6083 48336.6083 0.0000 LINE MINIMIZER BRACKET: DX 1.41963e-05 0.000885969 DU -0.00588301 33.2825 DUDX -1026.05 195.348 73827.5 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 1907.1952 4413.4117 4780.0286 825.6180 -48.7378 -1098.5710 0.0000 37557.6575 0.0000 48336.6022 0.0000 48336.6022 48336.6022 0.0000 LINE MINIMIZER BRACKET: DX 1.19223e-05 2.27405e-06 DU -0.00611216 0.000229153 DUDX -1026.05 -0.260157 195.348 LINE MINIMIZER REDUCING GRADIENT FROM 14624.6 TO 14.6246 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 1910.4043 4416.3286 4805.7609 822.8521 -48.7101 -1101.2008 0.0000 37557.0472 0.0000 48362.4823 0.0000 48362.4823 48362.4823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0008123 DU 0 25.8801 DUDX -14624.6 -14624.6 78014.6 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 1907.1362 4413.6095 4780.3121 824.9111 -48.7335 -1099.1300 0.0000 37557.5612 0.0000 48335.6667 0.0000 48335.6667 48335.6667 0.0000 LINE MINIMIZER BRACKET: DX 0.000127779 0.000684522 DU -0.935449 26.8156 DUDX -14624.6 -5.09502 78014.6 LINE MINIMIZER REDUCING GRADIENT FROM 17090.8 TO 17.0908 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 1900.8892 4416.3697 4816.5590 822.6110 -48.7159 -1096.7628 0.0000 37556.9676 0.0000 48367.9178 0.0000 48367.9178 48367.9178 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000677874 DU 0 32.251 DUDX -17090.8 -17090.8 109087 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 1905.8681 4413.8101 4781.0450 824.4103 -48.7312 -1098.9682 0.0000 37557.4825 0.0000 48334.9166 0.0000 48334.9166 48334.9166 0.0000 LINE MINIMIZER BRACKET: DX 8.95765e-05 0.000588297 DU -0.750112 33.0012 DUDX -17090.8 343.238 109087 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 1905.9888 4413.7878 4780.9146 824.4577 -48.7314 -1098.9864 0.0000 37557.4904 0.0000 48334.9214 0.0000 48334.9214 48334.9214 0.0000 LINE MINIMIZER BRACKET: DX 8.95765e-06 0.000588297 DU -0.00474474 33.0012 DUDX -1399.63 343.238 109087 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 1905.8917 4413.8057 4781.0184 824.4196 -48.7312 -1098.9718 0.0000 37557.4840 0.0000 48334.9163 0.0000 48334.9163 48334.9163 0.0000 LINE MINIMIZER BRACKET: DX 7.19655e-06 1.76109e-06 DU -0.00506698 0.000322241 DUDX -1399.63 0.617357 343.238 LINE MINIMIZER REDUCING GRADIENT FROM 14249.9 TO 14.2499 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 1898.1836 4416.8591 4792.8234 822.9853 -48.7114 -1086.8318 0.0000 37556.8683 0.0000 48352.1766 0.0000 48352.1766 48352.1766 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000795238 DU 0 17.2602 DUDX -14249.9 -14249.9 57200 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 1903.8310 4414.1634 4779.9879 823.9332 -48.7273 -1096.7470 0.0000 37557.3616 0.0000 48333.8029 0.0000 48333.8029 48333.8029 0.0000 LINE MINIMIZER BRACKET: DX 0.000157589 0.000637649 DU -1.11345 18.3737 DUDX -14249.9 107.432 57200 PRESSURE: 1270 0 0 0 0 0 0 0 0 0 GPRESSURE: 1270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1270 1904.0251 4414.1221 4780.0152 823.9773 -48.7277 -1096.9735 0.0000 37557.3739 0.0000 48333.8125 0.0000 48333.8125 48333.8125 0.0000 LINE MINIMIZER BRACKET: DX 1.57589e-05 0.000637649 DU -0.00963839 18.3737 DUDX -1325.17 107.432 57200 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 1903.8503 4414.1592 4779.9898 823.9376 -48.7274 -1096.7697 0.0000 37557.3629 0.0000 48333.8028 0.0000 48333.8028 48333.8028 0.0000 LINE MINIMIZER BRACKET: DX 1.4183e-05 1.57589e-06 DU -0.00969656 5.81653e-05 DUDX -1325.17 -35.7937 107.432 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 1903.8456 4414.1603 4779.9893 823.9365 -48.7274 -1096.7641 0.0000 37557.3625 0.0000 48333.8028 0.0000 48333.8028 48333.8028 0.0000 LINE MINIMIZER BRACKET: DX 3.87928e-07 1.18797e-06 DU -3.91725e-05 9.73377e-05 DUDX -35.7937 -0.535997 107.432 LINE MINIMIZER REDUCING GRADIENT FROM 14267.3 TO 14.2673 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 1898.5113 4414.0780 4806.6845 824.3563 -48.7159 -1091.8729 0.0000 37556.7025 0.0000 48359.7438 0.0000 48359.7438 48359.7438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000780603 DU 0 25.941 DUDX -14267.3 -14267.3 76664.2 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 1902.6936 4414.0212 4780.0831 823.8297 -48.7257 -1096.1550 0.0000 37557.2632 0.0000 48333.0101 0.0000 48333.0101 48333.0101 0.0000 LINE MINIMIZER BRACKET: DX 0.000117234 0.000663369 DU -0.792653 26.7337 DUDX -14267.3 704.088 76664.2 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 1902.8032 4414.0331 4780.0074 823.8376 -48.7258 -1096.2179 0.0000 37557.2731 0.0000 48333.0106 0.0000 48333.0106 48333.0106 0.0000 LINE MINIMIZER BRACKET: DX 1.17234e-05 0.000663369 DU -0.000455824 26.7337 DUDX -781.837 704.088 76664.2 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 1902.7454 4414.0268 4780.0454 823.8334 -48.7258 -1096.1849 0.0000 37557.2678 0.0000 48333.0081 0.0000 48333.0081 48333.0081 0.0000 LINE MINIMIZER BRACKET: DX 6.16847e-06 5.55496e-06 DU -0.00244784 0.00199201 DUDX -781.837 0.357615 704.088 LINE MINIMIZER REDUCING GRADIENT FROM 20684.2 TO 20.6842 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 1903.9572 4414.5644 4794.5299 822.9403 -48.7019 -1096.6185 0.0000 37556.5612 0.0000 48347.2326 0.0000 48347.2326 48347.2326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000534418 DU 0 14.2245 DUDX -20684.2 -20684.2 72800.9 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 1902.5970 4413.9121 4779.9661 823.3825 -48.7206 -1096.4305 0.0000 37557.1130 0.0000 48331.8195 0.0000 48331.8195 48331.8195 0.0000 LINE MINIMIZER BRACKET: DX 0.000116848 0.00041757 DU -1.18857 15.4131 DUDX -20684.2 298.327 72800.9 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 1902.6013 4413.9177 4779.8906 823.4211 -48.7211 -1096.4097 0.0000 37557.1284 0.0000 48331.8282 0.0000 48331.8282 48331.8282 0.0000 LINE MINIMIZER BRACKET: DX 1.16848e-05 0.00041757 DU -0.00871204 15.4131 DUDX -1788.5 298.327 72800.9 PRESSURE: 1280 0 0 0 0 0 0 0 0 0 GPRESSURE: 1280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1280 1902.5975 4413.9128 4779.9542 823.3879 -48.7207 -1096.4276 0.0000 37557.1151 0.0000 48331.8193 0.0000 48331.8193 48331.8193 0.0000 LINE MINIMIZER BRACKET: DX 1.00151e-05 1.66961e-06 DU -0.00898734 0.000275304 DUDX -1788.5 0.308079 298.327 LINE MINIMIZER REDUCING GRADIENT FROM 15894.1 TO 15.8941 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 1910.3462 4413.2440 4792.0509 824.4214 -48.7247 -1104.3762 0.0000 37556.3635 0.0000 48343.3250 0.0000 48343.3250 48343.3250 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000695922 DU 0 11.5058 DUDX -15894.1 -15894.1 47963.8 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 1904.0510 4413.5586 4779.7137 823.5152 -48.7217 -1098.5564 0.0000 37556.9305 0.0000 48330.4908 0.0000 48330.4908 48330.4908 0.0000 LINE MINIMIZER BRACKET: DX 0.000170552 0.00052537 DU -1.32848 12.8343 DUDX -15894.1 271.97 47963.8 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 1903.8926 4413.5885 4779.6415 823.4987 -48.7216 -1098.3488 0.0000 37556.9490 0.0000 48330.4999 0.0000 48330.4999 48330.4999 0.0000 LINE MINIMIZER BRACKET: DX 1.70552e-05 0.00052537 DU -0.00910788 12.8343 DUDX -1332.35 271.97 47963.8 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 1904.0241 4413.5636 4779.7000 823.5123 -48.7217 -1098.5214 0.0000 37556.9337 0.0000 48330.4905 0.0000 48330.4905 48330.4905 0.0000 LINE MINIMIZER BRACKET: DX 1.41777e-05 2.8775e-06 DU -0.00940082 0.000292938 DUDX -1332.35 1.4988 271.97 LINE MINIMIZER REDUCING GRADIENT FROM 23924 TO 23.924 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 1914.1160 4416.1386 4793.2362 822.8447 -48.7124 -1106.9018 0.0000 37556.1412 0.0000 48346.8625 0.0000 48346.8625 48346.8625 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000465174 DU 0 16.372 DUDX -23924 -23924 92144 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 1905.7301 4413.8968 4778.9437 823.1405 -48.7198 -1100.3753 0.0000 37556.7729 0.0000 48329.3888 0.0000 48329.3888 48329.3888 0.0000 LINE MINIMIZER BRACKET: DX 9.41215e-05 0.000371053 DU -1.10171 17.4737 DUDX -23924 475.86 92144 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 1905.5519 4413.8592 4778.9371 823.1722 -48.7200 -1100.1935 0.0000 37556.7889 0.0000 48329.3957 0.0000 48329.3957 48329.3957 0.0000 LINE MINIMIZER BRACKET: DX 9.41215e-06 0.000371053 DU -0.00695076 17.4737 DUDX -1952.32 475.86 92144 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 1905.6951 4413.8893 4778.9410 823.1466 -48.7199 -1100.3397 0.0000 37556.7760 0.0000 48329.3884 0.0000 48329.3884 48329.3884 0.0000 LINE MINIMIZER BRACKET: DX 7.568e-06 1.84414e-06 DU -0.0073501 0.000399343 DUDX -1952.32 0.348564 475.86 LINE MINIMIZER REDUCING GRADIENT FROM 21913.9 TO 21.9139 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 1911.9919 4416.7472 4790.0343 822.5989 -48.7183 -1107.7233 0.0000 37555.9436 0.0000 48340.8744 0.0000 48340.8744 48340.8744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000511643 DU 0 11.486 DUDX -21913.9 -21913.9 66709.7 PRESSURE: 1290 0 0 0 0 0 0 0 0 0 GPRESSURE: 1290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1290 1906.8122 4414.3553 4778.5183 822.8020 -48.7195 -1102.3350 0.0000 37556.5700 0.0000 48328.0032 0.0000 48328.0032 48328.0032 0.0000 LINE MINIMIZER BRACKET: DX 0.000126367 0.000385276 DU -1.38516 12.8712 DUDX -21913.9 -1.18144 66709.7 LINE MINIMIZER REDUCING GRADIENT FROM 15892.3 TO 15.8923 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 1907.8434 4414.6767 4792.6086 824.8451 -48.7185 -1098.0388 0.0000 37555.6520 0.0000 48348.8684 0.0000 48348.8684 48348.8684 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000722359 DU 0 20.8652 DUDX -15892.3 -15892.3 73599.2 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 1906.6196 4414.2519 4777.1940 822.9699 -48.7194 -1101.7433 0.0000 37556.4067 0.0000 48326.9794 0.0000 48326.9794 48326.9794 0.0000 LINE MINIMIZER BRACKET: DX 0.00012819 0.000594169 DU -1.02379 21.8889 DUDX -15892.3 -62.0885 73599.2 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 1906.5848 4414.2276 4777.1386 823.0761 -48.7193 -1101.4443 0.0000 37556.3310 0.0000 48327.1946 0.0000 48327.1946 48327.1946 0.0000 LINE MINIMIZER BRACKET: DX 0.00012819 5.94169e-05 DU -1.02379 0.215165 DUDX -15892.3 -62.0885 7309.09 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 1906.6146 4414.2488 4777.1725 822.9797 -48.7194 -1101.7141 0.0000 37556.3991 0.0000 48326.9812 0.0000 48326.9812 48326.9812 0.0000 LINE MINIMIZER BRACKET: DX 0.00012819 5.94169e-06 DU -1.02379 0.00177978 DUDX -15892.3 -62.0885 674.252 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 1906.6191 4414.2516 4777.1917 822.9709 -48.7194 -1101.7404 0.0000 37556.4060 0.0000 48326.9794 0.0000 48326.9794 48326.9794 0.0000 LINE MINIMIZER BRACKET: DX 0.00012819 5.94169e-07 DU -1.02379 1.49722e-06 DUDX -15892.3 -62.0885 11.5369 LINE MINIMIZER REDUCING GRADIENT FROM 20156.3 TO 20.1563 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 1901.1137 4411.9634 4799.0037 824.9650 -48.7207 -1096.4702 0.0000 37555.4310 0.0000 48347.2859 0.0000 48347.2859 48347.2859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000580505 DU 0 20.3064 DUDX -20156.3 -20156.3 88774.8 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 1905.2002 4413.6795 4777.3746 823.1569 -48.7197 -1101.0030 0.0000 37556.2272 0.0000 48325.9157 0.0000 48325.9157 48325.9157 0.0000 LINE MINIMIZER BRACKET: DX 0.000106107 0.000474398 DU -1.06368 21.3701 DUDX -20156.3 123.248 88774.8 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 1905.3339 4413.7336 4777.2788 823.1347 -48.7196 -1101.0812 0.0000 37556.2451 0.0000 48325.9252 0.0000 48325.9252 48325.9252 0.0000 LINE MINIMIZER BRACKET: DX 1.06107e-05 0.000474398 DU -0.00948417 21.3701 DUDX -1907.77 123.248 88774.8 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 1905.2135 4413.6849 4777.3642 823.1546 -48.7197 -1101.0108 0.0000 37556.2291 0.0000 48325.9158 0.0000 48325.9158 48325.9158 0.0000 LINE MINIMIZER BRACKET: DX 1.06107e-06 0.000474398 DU -3.95425e-05 21.3701 DUDX -79.867 123.248 88774.8 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1300 1905.2053 4413.6816 4777.3706 823.1560 -48.7197 -1101.0060 0.0000 37556.2279 0.0000 48325.9157 0.0000 48325.9157 48325.9157 0.0000 LINE MINIMIZER BRACKET: DX 6.53711e-07 4.07361e-07 DU -9.54087e-05 5.58661e-05 DUDX -79.867 45.2684 123.248 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 1905.2063 4413.6820 4777.3698 823.1559 -48.7197 -1101.0066 0.0000 37556.2280 0.0000 48325.9157 0.0000 48325.9157 48325.9157 0.0000 LINE MINIMIZER BRACKET: DX 7.73789e-08 4.07361e-07 DU -3.45953e-05 5.58661e-05 DUDX 30.4563 45.2684 123.248 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 1905.2053 4413.6816 4777.3706 823.1560 -48.7197 -1101.0060 0.0000 37556.2279 0.0000 48325.9157 0.0000 48325.9157 48325.9157 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 19762.2 TO 19.7622 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 1900.7727 4413.2164 4797.8281 822.6589 -48.6950 -1096.1359 0.0000 37555.1692 0.0000 48344.8144 0.0000 48344.8144 48344.8144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000606048 DU 0 18.8987 DUDX -19762.2 -19762.2 82562.1 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 1903.8696 4413.3517 4777.6870 822.7974 -48.7149 -1100.2720 0.0000 37556.0221 0.0000 48324.7409 0.0000 48324.7409 48324.7409 0.0000 LINE MINIMIZER BRACKET: DX 0.000117545 0.000488503 DU -1.17476 20.0734 DUDX -19762.2 -190.141 82562.1 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 1903.3806 4413.2488 4778.3308 822.6852 -48.7130 -1099.9374 0.0000 37555.9366 0.0000 48324.9316 0.0000 48324.9316 48324.9316 0.0000 LINE MINIMIZER BRACKET: DX 0.000117545 4.88503e-05 DU -1.17476 0.190712 DUDX -19762.2 -190.141 8003.46 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 1903.8190 4413.3405 4777.7378 822.7852 -48.7147 -1100.2394 0.0000 37556.0135 0.0000 48324.7420 0.0000 48324.7420 48324.7420 0.0000 LINE MINIMIZER BRACKET: DX 0.000117545 4.88503e-06 DU -1.17476 0.00107157 DUDX -19762.2 -190.141 627.757 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 1903.8579 4413.3491 4777.6986 822.7946 -48.7149 -1100.2645 0.0000 37556.0200 0.0000 48324.7408 0.0000 48324.7408 48324.7408 0.0000 LINE MINIMIZER BRACKET: DX 1.13412e-06 3.7509e-06 DU -0.000141062 0.00121263 DUDX -190.141 -0.284809 627.757 LINE MINIMIZER REDUCING GRADIENT FROM 16740.2 TO 16.7402 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 1905.3305 4409.2852 4793.5030 825.2336 -48.7163 -1096.1300 0.0000 37554.8406 0.0000 48343.3466 0.0000 48343.3466 48343.3466 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000748618 DU 0 18.6058 DUDX -16740.2 -16740.2 65558.8 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 1903.6719 4412.3237 4776.9531 823.0984 -48.7153 -1099.6207 0.0000 37555.7821 0.0000 48323.4933 0.0000 48323.4933 48323.4933 0.0000 LINE MINIMIZER BRACKET: DX 0.000150648 0.000597971 DU -1.24748 19.8533 DUDX -16740.2 165.617 65558.8 PRESSURE: 1310 0 0 0 0 0 0 0 0 0 GPRESSURE: 1310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1310 1903.6795 4412.4216 4776.9373 823.0638 -48.7152 -1099.6893 0.0000 37555.8060 0.0000 48323.5036 0.0000 48323.5036 48323.5036 0.0000 LINE MINIMIZER BRACKET: DX 1.50648e-05 0.000597971 DU -0.0102707 19.8533 DUDX -1521.3 165.617 65558.8 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 1903.6726 4412.3335 4776.9506 823.0949 -48.7153 -1099.6276 0.0000 37555.7845 0.0000 48323.4931 0.0000 48323.4931 48323.4931 0.0000 LINE MINIMIZER BRACKET: DX 1.35583e-05 1.50648e-06 DU -0.0104442 0.000173468 DUDX -1521.3 -3.03076 165.617 LINE MINIMIZER REDUCING GRADIENT FROM 21358.8 TO 21.3588 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 1911.9794 4409.6256 4799.8985 825.1391 -48.6919 -1100.4584 0.0000 37554.4971 0.0000 48351.9895 0.0000 48351.9895 48351.9895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000608734 DU 0 28.4963 DUDX -21358.8 -21358.8 112215 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 1904.5349 4411.6985 4776.1372 823.1641 -48.7117 -1099.9078 0.0000 37555.5823 0.0000 48322.4975 0.0000 48322.4975 48322.4975 0.0000 LINE MINIMIZER BRACKET: DX 9.53615e-05 0.000513373 DU -0.995614 29.4919 DUDX -21358.8 463.964 112215 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 1904.4413 4411.7585 4776.1426 823.1529 -48.7120 -1099.8822 0.0000 37555.6024 0.0000 48322.5034 0.0000 48322.5034 48322.5034 0.0000 LINE MINIMIZER BRACKET: DX 9.53615e-06 0.000513373 DU -0.00586715 29.4919 DUDX -1714.04 463.964 112215 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 1904.5147 4411.7113 4776.1369 823.1616 -48.7118 -1099.9023 0.0000 37555.5866 0.0000 48322.4970 0.0000 48322.4970 48322.4970 0.0000 LINE MINIMIZER BRACKET: DX 7.48632e-06 2.04983e-06 DU -0.00636486 0.00049771 DUDX -1714.04 -4.08552 463.964 LINE MINIMIZER REDUCING GRADIENT FROM 21728.8 TO 21.7288 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 1912.6958 4408.6229 4793.6983 824.6710 -48.6815 -1108.7687 0.0000 37554.2079 0.0000 48336.4459 0.0000 48336.4459 48336.4459 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000622677 DU 0 13.9489 DUDX -21728.8 -21728.8 65789.7 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 1905.8314 4410.5663 4776.9202 823.2957 -48.7044 -1102.3059 0.0000 37555.2464 0.0000 48320.8497 0.0000 48320.8497 48320.8497 0.0000 LINE MINIMIZER BRACKET: DX 0.000153297 0.000469381 DU -1.64729 15.5961 DUDX -21728.8 204.172 65789.7 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 1905.6792 4410.6696 4776.7361 823.2753 -48.7052 -1102.0720 0.0000 37555.2803 0.0000 48320.8633 0.0000 48320.8633 48320.8633 0.0000 LINE MINIMIZER BRACKET: DX 1.53297e-05 0.000469381 DU -0.013598 15.5961 DUDX -1979.8 204.172 65789.7 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 1905.8159 4410.5766 4776.9008 823.2936 -48.7045 -1102.2825 0.0000 37555.2498 0.0000 48320.8496 0.0000 48320.8496 48320.8496 0.0000 LINE MINIMIZER BRACKET: DX 1.37967e-05 1.53297e-06 DU -0.0137132 0.000115196 DUDX -1979.8 -14.1256 204.172 LINE MINIMIZER REDUCING GRADIENT FROM 17061.4 TO 17.0614 PRESSURE: 1320 0 0 0 0 0 0 0 0 0 GPRESSURE: 1320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1320 1911.5595 4409.2929 4802.6134 827.7140 -48.6731 -1099.5748 0.0000 37553.7319 0.0000 48356.6638 0.0000 48356.6638 48356.6638 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849141 DU 0 35.8141 DUDX -17061.4 -17061.4 98619.1 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 1906.1824 4410.1618 4775.6081 823.6685 -48.7001 -1102.1111 0.0000 37555.0305 0.0000 48319.8400 0.0000 48319.8400 48319.8400 0.0000 LINE MINIMIZER BRACKET: DX 0.000122282 0.000726859 DU -1.00958 36.8237 DUDX -17061.4 519.966 98619.1 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 1906.1387 4410.1998 4775.6585 823.6269 -48.7005 -1102.1315 0.0000 37555.0524 0.0000 48319.8444 0.0000 48319.8444 48319.8444 0.0000 LINE MINIMIZER BRACKET: DX 1.22282e-05 0.000726859 DU -0.00435468 36.8237 DUDX -1229.55 519.966 98619.1 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 1906.1693 4410.1730 4775.6212 823.6561 -48.7002 -1102.1172 0.0000 37555.0370 0.0000 48319.8391 0.0000 48319.8391 48319.8391 0.0000 LINE MINIMIZER BRACKET: DX 8.59939e-06 3.62878e-06 DU -0.00525569 0.000901017 DUDX -1229.55 1.01345 519.966 LINE MINIMIZER REDUCING GRADIENT FROM 21655.5 TO 21.6555 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 1902.2127 4409.1584 4806.2724 827.8125 -48.6834 -1095.8443 0.0000 37553.4308 0.0000 48354.3592 0.0000 48354.3592 48354.3592 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000708311 DU 0 34.52 DUDX -21655.5 -21655.5 113703 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 1904.9748 4409.7262 4775.2414 824.0540 -48.6977 -1101.3685 0.0000 37554.7890 0.0000 48318.7191 0.0000 48318.7191 48318.7191 0.0000 LINE MINIMIZER BRACKET: DX 0.000108954 0.000599357 DU -1.12005 35.6401 DUDX -21655.5 1030.76 113703 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 1905.0846 4409.7662 4775.1903 824.0100 -48.6980 -1101.4468 0.0000 37554.8138 0.0000 48318.7202 0.0000 48318.7202 48318.7202 0.0000 LINE MINIMIZER BRACKET: DX 1.08954e-05 0.000599357 DU -0.00109177 35.6401 DUDX -1218.93 1030.76 113703 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 1905.0246 4409.7443 4775.2157 824.0338 -48.6979 -1101.4043 0.0000 37554.8003 0.0000 48318.7165 0.0000 48318.7165 48318.7165 0.0000 LINE MINIMIZER BRACKET: DX 5.93037e-06 4.96503e-06 DU -0.00364276 0.00255099 DUDX -1218.93 6.15014 1030.76 LINE MINIMIZER REDUCING GRADIENT FROM 18327.1 TO 18.3271 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 1893.1906 4413.9109 4811.0809 824.3943 -48.6505 -1091.8953 0.0000 37553.0653 0.0000 48355.0961 0.0000 48355.0961 48355.0961 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000903245 DU 0 36.3796 DUDX -18327.1 -18327.1 99327.2 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 1902.5038 4409.9795 4775.5552 823.7051 -48.6906 -1100.1744 0.0000 37554.5280 0.0000 48317.4068 0.0000 48317.4068 48317.4068 0.0000 LINE MINIMIZER BRACKET: DX 0.000141236 0.000762009 DU -1.30973 37.6893 DUDX -18327.1 -193.748 99327.2 PRESSURE: 1330 0 0 0 0 0 0 0 0 0 GPRESSURE: 1330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1330 1901.2463 4410.1706 4776.5405 823.5865 -48.6866 -1099.4715 0.0000 37554.3813 0.0000 48317.7670 0.0000 48317.7670 48317.7670 0.0000 LINE MINIMIZER BRACKET: DX 0.000141236 7.62009e-05 DU -1.30973 0.3602 DUDX -18327.1 -193.748 9653.32 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 1902.3749 4409.9966 4775.6284 823.6914 -48.6902 -1100.1053 0.0000 37554.5134 0.0000 48317.4091 0.0000 48317.4091 48317.4091 0.0000 LINE MINIMIZER BRACKET: DX 0.000141236 7.62009e-06 DU -1.30973 0.00229594 DUDX -18327.1 -193.748 788.996 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 1902.4785 4409.9828 4775.5691 823.7024 -48.6905 -1100.1609 0.0000 37554.5252 0.0000 48317.4067 0.0000 48317.4067 48317.4067 0.0000 LINE MINIMIZER BRACKET: DX 1.49114e-06 6.12895e-06 DU -0.000113934 0.00240988 DUDX -193.748 -1.47389 788.996 LINE MINIMIZER REDUCING GRADIENT FROM 18950.1 TO 18.9501 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 1892.3512 4409.7827 4811.6548 825.9673 -48.6824 -1085.2657 0.0000 37552.6210 0.0000 48358.4289 0.0000 48358.4289 48358.4289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000960418 DU 0 41.0222 DUDX -18950.1 -18950.1 101299 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 1900.1273 4409.5397 4775.2276 823.7763 -48.6894 -1098.1672 0.0000 37554.2314 0.0000 48316.0457 0.0000 48316.0457 48316.0457 0.0000 LINE MINIMIZER BRACKET: DX 0.000147577 0.000812842 DU -1.361 42.3832 DUDX -18950.1 488.557 101299 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 1900.3494 4409.5774 4775.1619 823.7643 -48.6895 -1098.3714 0.0000 37554.2608 0.0000 48316.0528 0.0000 48316.0528 48316.0528 0.0000 LINE MINIMIZER BRACKET: DX 1.47577e-05 0.000812842 DU -0.00711019 42.3832 DUDX -1450.04 488.557 101299 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 1900.1829 4409.5491 4775.2090 823.7732 -48.6894 -1098.2187 0.0000 37554.2389 0.0000 48316.0449 0.0000 48316.0449 48316.0449 0.0000 LINE MINIMIZER BRACKET: DX 1.10426e-05 3.71512e-06 DU -0.00793862 0.000828424 DUDX -1450.04 0.672393 488.557 LINE MINIMIZER REDUCING GRADIENT FROM 25582 TO 25.582 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 1900.2582 4412.7278 4820.3083 825.9243 -48.6580 -1089.2500 0.0000 37552.1805 0.0000 48373.4911 0.0000 48373.4911 48373.4911 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00076943 DU 0 57.4462 DUDX -25582 -25582 172375 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 1899.4383 4409.5474 4774.1765 823.6911 -48.6856 -1097.3484 0.0000 37553.9749 0.0000 48314.7943 0.0000 48314.7943 48314.7943 0.0000 LINE MINIMIZER BRACKET: DX 9.81795e-05 0.00067125 DU -1.25055 58.6968 DUDX -25582 147.846 172375 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 1899.5028 4409.5422 4774.1895 823.6946 -48.6859 -1097.4390 0.0000 37554.0013 0.0000 48314.8056 0.0000 48314.8056 48314.8056 0.0000 LINE MINIMIZER BRACKET: DX 9.81795e-06 0.00067125 DU -0.0112459 58.6968 DUDX -2434.65 147.846 172375 PRESSURE: 1340 0 0 0 0 0 0 0 0 0 GPRESSURE: 1340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1340 1899.4446 4409.5468 4774.1769 823.6914 -48.6856 -1097.3575 0.0000 37553.9776 0.0000 48314.7943 0.0000 48314.7943 48314.7943 0.0000 LINE MINIMIZER BRACKET: DX 8.83615e-06 9.81795e-07 DU -0.0112818 3.58388e-05 DUDX -2434.65 -110.473 147.846 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 1899.4422 4409.5470 4774.1767 823.6913 -48.6856 -1097.3540 0.0000 37553.9766 0.0000 48314.7943 0.0000 48314.7943 48314.7943 0.0000 LINE MINIMIZER BRACKET: DX 3.68977e-07 6.12818e-07 DU -5.05443e-06 4.08932e-05 DUDX -110.473 -13.3933 147.846 LINE MINIMIZER REDUCING GRADIENT FROM 21818.6 TO 21.8186 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 1907.6100 4410.7186 4817.2514 825.8117 -48.6559 -1109.8095 0.0000 37551.9906 0.0000 48354.9168 0.0000 48354.9168 48354.9168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000882642 DU 0 40.1226 DUDX -21818.6 -21818.6 112326 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 1899.9957 4409.2492 4775.0099 823.6538 -48.6809 -1099.6564 0.0000 37553.6532 0.0000 48313.2245 0.0000 48313.2245 48313.2245 0.0000 LINE MINIMIZER BRACKET: DX 0.000143127 0.000739515 DU -1.56976 41.6923 DUDX -21818.6 -90.649 112326 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 1900.3983 4409.1692 4776.3701 823.6924 -48.6785 -1100.8030 0.0000 37553.4863 0.0000 48313.6348 0.0000 48313.6348 48313.6348 0.0000 LINE MINIMIZER BRACKET: DX 0.000143127 7.39515e-05 DU -1.56976 0.410276 DUDX -21818.6 -90.649 11192.9 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 1900.0324 4409.2389 4775.1174 823.6558 -48.6807 -1099.7724 0.0000 37553.6364 0.0000 48313.2279 0.0000 48313.2279 48313.2279 0.0000 LINE MINIMIZER BRACKET: DX 0.000143127 7.39515e-06 DU -1.56976 0.00339847 DUDX -21818.6 -90.649 1036.16 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 1899.9994 4409.2481 4775.0204 823.6539 -48.6809 -1099.6680 0.0000 37553.6514 0.0000 48313.2244 0.0000 48313.2244 48313.2244 0.0000 LINE MINIMIZER BRACKET: DX 7.39515e-07 6.65564e-06 DU -0.000154727 0.00355319 DUDX -90.649 22.0156 1036.16 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 1899.9990 4409.2482 4775.0194 823.6539 -48.6809 -1099.6668 0.0000 37553.6516 0.0000 48313.2244 0.0000 48313.2244 48313.2244 0.0000 LINE MINIMIZER BRACKET: DX 6.65564e-07 7.39515e-08 DU -0.000161156 6.42851e-06 DUDX -90.649 10.7491 22.0156 LINE MINIMIZER REDUCING GRADIENT FROM 22175.6 TO 22.1756 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 1924.4289 4403.5784 4804.8361 830.1611 -48.6585 -1112.0249 0.0000 37551.6869 0.0000 48354.0080 0.0000 48354.0080 48354.0080 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000849242 DU 0 40.7836 DUDX -22175.6 -22175.6 119372 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 1903.0124 4407.9522 4773.5914 824.3547 -48.6775 -1101.8684 0.0000 37553.3399 0.0000 48311.7047 0.0000 48311.7047 48311.7047 0.0000 LINE MINIMIZER BRACKET: DX 0.000134136 0.000715106 DU -1.51968 42.3033 DUDX -22175.6 -419.411 119372 PRESSURE: 1350 0 0 0 0 0 0 0 0 0 GPRESSURE: 1350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1350 1904.7484 4407.3231 4773.7511 824.7769 -48.6757 -1103.0036 0.0000 37553.1739 0.0000 48312.0941 0.0000 48312.0941 48312.0941 0.0000 LINE MINIMIZER BRACKET: DX 0.000134136 7.15106e-05 DU -1.51968 0.389458 DUDX -22175.6 -419.411 11327.5 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 1903.1819 4407.8873 4773.5784 824.3953 -48.6773 -1101.9831 0.0000 37553.3233 0.0000 48311.7059 0.0000 48311.7059 48311.7059 0.0000 LINE MINIMIZER BRACKET: DX 0.000134136 7.15106e-06 DU -1.51968 0.0011823 DUDX -22175.6 -419.411 751.002 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 1903.0731 4407.9288 4773.5860 824.3692 -48.6774 -1101.9095 0.0000 37553.3339 0.0000 48311.7041 0.0000 48311.7041 48311.7041 0.0000 LINE MINIMIZER BRACKET: DX 2.56457e-06 4.58648e-06 DU -0.000573001 0.0017553 DUDX -419.411 0.218742 751.002 LINE MINIMIZER REDUCING GRADIENT FROM 26823.1 TO 26.8231 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 1924.7305 4400.0394 4823.6544 830.1546 -48.6664 -1116.6054 0.0000 37551.4076 0.0000 48364.7148 0.0000 48364.7148 48364.7148 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000690584 DU 0 53.0107 DUDX -26823.1 -26823.1 177163 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 1905.2276 4406.6608 4773.4342 824.8069 -48.6761 -1104.0454 0.0000 37553.0833 0.0000 48310.4913 0.0000 48310.4913 48310.4913 0.0000 LINE MINIMIZER BRACKET: DX 8.94123e-05 0.000601172 DU -1.21284 54.2235 DUDX -26823.1 -211.042 177163 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 1906.7844 4405.8497 4774.4392 825.1530 -48.6752 -1105.4421 0.0000 37552.9150 0.0000 48311.0240 0.0000 48311.0240 48311.0240 0.0000 LINE MINIMIZER BRACKET: DX 8.94123e-05 6.01172e-05 DU -1.21284 0.532724 DUDX -26823.1 -211.042 17964 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 1905.3793 4406.5782 4773.4943 824.8397 -48.6761 -1104.1865 0.0000 37553.0665 0.0000 48310.4955 0.0000 48310.4955 48310.4955 0.0000 LINE MINIMIZER BRACKET: DX 8.94123e-05 6.01172e-06 DU -1.21284 0.00421003 DUDX -26823.1 -211.042 1597.53 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 1905.2451 4406.6513 4773.4407 824.8107 -48.6761 -1104.0618 0.0000 37553.0814 0.0000 48310.4912 0.0000 48310.4912 48310.4912 0.0000 LINE MINIMIZER BRACKET: DX 6.96073e-07 5.31565e-06 DU -5.47491e-05 0.00426478 DUDX -211.042 -1.7461 1597.53 LINE MINIMIZER REDUCING GRADIENT FROM 22652 TO 22.652 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 1918.0753 4407.2704 4807.0497 823.8485 -48.6280 -1116.7184 0.0000 37551.1930 0.0000 48342.0905 0.0000 48342.0905 48342.0905 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000802047 DU 0 31.5993 DUDX -22652 -22652 103522 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 1906.6875 4406.4353 4773.9376 824.2986 -48.6675 -1106.6479 0.0000 37552.7352 0.0000 48308.7787 0.0000 48308.7787 48308.7787 0.0000 LINE MINIMIZER BRACKET: DX 0.000146397 0.00065565 DU -1.71251 33.3118 DUDX -22652 -650.145 103522 PRESSURE: 1360 0 0 0 0 0 0 0 0 0 GPRESSURE: 1360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1360 1907.4626 4406.3868 4774.9478 824.1165 -48.6637 -1107.7660 0.0000 37552.5805 0.0000 48309.0644 0.0000 48309.0644 48309.0644 0.0000 LINE MINIMIZER BRACKET: DX 0.000146397 6.5565e-05 DU -1.71251 0.285697 DUDX -22652 -650.145 9379.71 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 1906.7614 4406.4291 4774.0164 824.2791 -48.6672 -1106.7609 0.0000 37552.7198 0.0000 48308.7778 0.0000 48308.7778 48308.7778 0.0000 LINE MINIMIZER BRACKET: DX 6.5565e-06 5.90085e-05 DU -0.000914738 0.286612 DUDX -650.145 348.06 9379.71 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 1906.7350 4406.4313 4773.9877 824.2860 -48.6673 -1106.7206 0.0000 37552.7252 0.0000 48308.7773 0.0000 48308.7773 48308.7773 0.0000 LINE MINIMIZER BRACKET: DX 4.21629e-06 2.3402e-06 DU -0.00140041 0.000485667 DUDX -650.145 -8.35142 348.06 LINE MINIMIZER REDUCING GRADIENT FROM 25829.6 TO 25.8296 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 1905.9987 4404.9465 4806.7563 824.9758 -48.6525 -1108.1366 0.0000 37550.8892 0.0000 48336.7774 0.0000 48336.7774 48336.7774 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000692271 DU 0 28.0001 DUDX -25829.6 -25829.6 106144 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 1905.8818 4405.9091 4774.6087 824.1408 -48.6646 -1107.2216 0.0000 37552.3659 0.0000 48307.0203 0.0000 48307.0203 48307.0203 0.0000 LINE MINIMIZER BRACKET: DX 0.000134898 0.000557373 DU -1.75704 29.7571 DUDX -25829.6 -152.532 106144 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 1905.6290 4405.7263 4775.6774 824.1202 -48.6634 -1107.3970 0.0000 37552.2176 0.0000 48307.3101 0.0000 48307.3101 48307.3101 0.0000 LINE MINIMIZER BRACKET: DX 0.000134898 5.57373e-05 DU -1.75704 0.289804 DUDX -25829.6 -152.532 10561.9 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 1905.8539 4405.8900 4774.6941 824.1377 -48.6645 -1107.2399 0.0000 37552.3511 0.0000 48307.0223 0.0000 48307.0223 48307.0223 0.0000 LINE MINIMIZER BRACKET: DX 0.000134898 5.57373e-06 DU -1.75704 0.00208296 DUDX -25829.6 -152.532 916.623 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 1905.8778 4405.9063 4774.6208 824.1403 -48.6646 -1107.2242 0.0000 37552.3638 0.0000 48307.0202 0.0000 48307.0202 48307.0202 0.0000 LINE MINIMIZER BRACKET: DX 8.07775e-07 4.76595e-06 DU -4.96403e-05 0.0021326 DUDX -152.532 2.3818 916.623 LINE MINIMIZER REDUCING GRADIENT FROM 38730.5 TO 38.7305 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 1902.1571 4403.2612 4794.0979 826.9830 -48.6383 -1099.6294 0.0000 37550.5379 0.0000 48328.7695 0.0000 48328.7695 48328.7695 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000456838 DU 0 21.7493 DUDX -38730.5 -38730.5 133073 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 1904.5100 4405.1371 4773.3415 824.4989 -48.6589 -1105.7497 0.0000 37551.9525 0.0000 48305.0314 0.0000 48305.0314 48305.0314 0.0000 LINE MINIMIZER BRACKET: DX 0.000102466 0.000354372 DU -1.98882 23.7381 DUDX -38730.5 -15.184 133073 LINE MINIMIZER REDUCING GRADIENT FROM 41249.8 TO 41.2498 PRESSURE: 1370 0 0 0 0 0 0 0 0 0 GPRESSURE: 1370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1370 1897.0432 4399.6538 4780.3217 828.1791 -48.6341 -1099.8063 0.0000 37550.1400 0.0000 48306.8973 0.0000 48306.8973 48306.8973 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00042539 DU 0 1.86594 DUDX -41249.8 -41249.8 50166.7 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 1900.6476 4402.4165 4772.7858 825.9640 -48.6479 -1103.2399 0.0000 37551.1310 0.0000 48301.0570 0.0000 48301.0570 48301.0570 0.0000 LINE MINIMIZER BRACKET: DX 0.000192251 0.000233139 DU -3.97435 5.84029 DUDX -41249.8 -47.7591 50166.7 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 1900.2332 4402.1136 4773.1346 826.1639 -48.6466 -1102.9160 0.0000 37551.0317 0.0000 48301.1144 0.0000 48301.1144 48301.1144 0.0000 LINE MINIMIZER BRACKET: DX 0.000192251 2.33139e-05 DU -3.97435 0.057336 DUDX -41249.8 -47.7591 4965.93 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 1900.6056 4402.3859 4772.8166 825.9838 -48.6478 -1103.2077 0.0000 37551.1211 0.0000 48301.0575 0.0000 48301.0575 48301.0575 0.0000 LINE MINIMIZER BRACKET: DX 0.000192251 2.33139e-06 DU -3.97435 0.000472682 DUDX -41249.8 -47.7591 453.481 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 1900.6434 4402.4134 4772.7888 825.9660 -48.6479 -1103.2367 0.0000 37551.1300 0.0000 48301.0570 0.0000 48301.0570 48301.0570 0.0000 LINE MINIMIZER BRACKET: DX 2.33139e-07 2.09825e-06 DU -7.31579e-06 0.000479998 DUDX -47.7591 2.36322 453.481 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 76718.5 TO 76.7185 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 1919.2790 4405.6355 5108.4054 833.5847 -48.6491 -1110.1230 0.0000 37551.1025 0.0000 48659.2349 0.0000 48659.2349 48659.2349 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00076565 DU 0 358.178 DUDX -76718.5 -76718.5 884089 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 1901.5189 4402.9032 4772.4624 825.2640 -48.6480 -1104.6509 0.0000 37551.1267 0.0000 48299.9763 0.0000 48299.9763 48299.9763 0.0000 LINE MINIMIZER BRACKET: DX 7.6565e-05 0.000689085 DU -1.08076 359.259 DUDX -76718.5 48316.6 884089 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 1901.1540 4402.7201 4771.5362 825.4909 -48.6480 -1104.1224 0.0000 37551.1279 0.0000 48299.2587 0.0000 48299.2587 48299.2587 0.0000 LINE MINIMIZER BRACKET: DX 4.6938e-05 2.9627e-05 DU -1.79838 0.717614 DUDX -76718.5 70.7127 48316.6 LINE MINIMIZER REDUCING GRADIENT FROM 27020.4 TO 27.0204 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 1984.8793 4423.4650 5428.9095 842.8837 -48.7192 -1149.0448 0.0000 37551.0762 0.0000 49033.4498 0.0000 49033.4498 49033.4498 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00236871 DU 0 734.191 DUDX -27020.4 -27020.4 598911 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 1903.1372 4403.2991 4779.5782 824.0230 -48.6551 -1110.9004 0.0000 37551.1215 0.0000 48301.6034 0.0000 48301.6034 48301.6034 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000236871 DU 0 2.34479 DUDX -27020.4 -27020.4 46785.6 PRESSURE: 1380 0 0 0 0 0 0 0 0 0 GPRESSURE: 1380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1380 1901.7149 4402.8956 4772.8027 824.8649 -48.6506 -1106.6652 0.0000 37551.1256 0.0000 48298.0878 0.0000 48298.0878 48298.0878 0.0000 LINE MINIMIZER BRACKET: DX 8.66802e-05 0.000150191 DU -1.17088 3.51567 DUDX -27020.4 5.38005 46785.6 LINE MINIMIZER REDUCING GRADIENT FROM 17489.9 TO 17.4899 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 2021.0084 4425.7954 5005.7556 830.8386 -48.6890 -1149.3251 0.0000 37551.0155 0.0000 48636.3994 0.0000 48636.3994 48636.3994 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00270075 DU 0 338.312 DUDX -17489.9 -17489.9 249762 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 1905.0018 4402.9879 4775.7647 824.3026 -48.6543 -1112.7942 0.0000 37551.1133 0.0000 48297.7217 0.0000 48297.7217 48297.7217 0.0000 LINE MINIMIZER BRACKET: DX 0.000270075 0.00243068 DU -0.366073 338.678 DUDX -17489.9 14599 249762 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 1903.2593 4402.8876 4773.7235 824.5241 -48.6526 -1110.0466 0.0000 37551.1188 0.0000 48296.8141 0.0000 48296.8141 48296.8141 0.0000 LINE MINIMIZER BRACKET: DX 0.00014651 0.000123565 DU -1.27367 0.907597 DUDX -17489.9 51.9011 14599 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 1903.0794 4402.8822 4773.5576 824.5544 -48.6524 -1109.7146 0.0000 37551.1195 0.0000 48296.8261 0.0000 48296.8261 48296.8261 0.0000 LINE MINIMIZER BRACKET: DX 1.4651e-05 0.000123565 DU -0.0120059 0.907597 DUDX -1688.12 51.9011 14599 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 1903.2411 4402.8870 4773.7062 824.5271 -48.6526 -1110.0135 0.0000 37551.1189 0.0000 48296.8142 0.0000 48296.8142 48296.8142 0.0000 LINE MINIMIZER BRACKET: DX 1.4651e-06 0.000123565 DU -0.000112412 0.907597 DUDX -121.957 51.9011 14599 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 1903.2556 4402.8875 4773.7200 824.5247 -48.6526 -1110.0399 0.0000 37551.1188 0.0000 48296.8141 0.0000 48296.8141 48296.8141 0.0000 LINE MINIMIZER BRACKET: DX 1.16952e-06 2.95583e-07 DU -0.000124879 1.24661e-05 DUDX -121.957 16.8279 51.9011 LINE MINIMIZER REDUCING GRADIENT FROM 17512.4 TO 17.5124 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 1992.9236 4412.9725 4879.9422 843.9395 -48.8170 -1102.2651 0.0000 37551.0376 0.0000 48529.7333 0.0000 48529.7333 48529.7333 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223067 DU 0 232.919 DUDX -17512.4 -17512.4 217967 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 1905.5197 4401.9784 4771.0683 825.5437 -48.6693 -1110.7173 0.0000 37551.1100 0.0000 48295.8336 0.0000 48295.8336 48295.8336 0.0000 LINE MINIMIZER BRACKET: DX 0.000223067 0.00200761 DU -0.980447 233.9 DUDX -17512.4 8597.72 217967 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 1904.6038 4402.2331 4771.5751 825.1817 -48.6638 -1110.5286 0.0000 37551.1130 0.0000 48295.5144 0.0000 48295.5144 48295.5144 0.0000 LINE MINIMIZER BRACKET: DX 0.000149263 7.38039e-05 DU -1.2997 0.319252 DUDX -17512.4 40.8374 8597.72 PRESSURE: 1390 0 0 0 0 0 0 0 0 0 GPRESSURE: 1390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1390 1904.4386 4402.2902 4771.7218 825.1115 -48.6626 -1110.4861 0.0000 37551.1136 0.0000 48295.5268 0.0000 48295.5268 48295.5268 0.0000 LINE MINIMIZER BRACKET: DX 1.49263e-05 7.38039e-05 DU -0.01239 0.319252 DUDX -1699.43 40.8374 8597.72 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 1904.5870 4402.2387 4771.5891 825.1746 -48.6636 -1110.5244 0.0000 37551.1130 0.0000 48295.5145 0.0000 48295.5145 48295.5145 0.0000 LINE MINIMIZER BRACKET: DX 1.49263e-06 7.38039e-05 DU -7.10347e-05 0.319252 DUDX -133.042 40.8374 8597.72 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 1904.5999 4402.2344 4771.5784 825.1801 -48.6637 -1110.5276 0.0000 37551.1129 0.0000 48295.5144 0.0000 48295.5144 48295.5144 0.0000 LINE MINIMIZER BRACKET: DX 1.14797e-06 3.44663e-07 DU -0.000106208 3.51738e-05 DUDX -133.042 0.690094 40.8374 LINE MINIMIZER REDUCING GRADIENT FROM 13212.6 TO 13.2126 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 1900.7132 4428.2668 4873.6900 825.9723 -48.7447 -1100.8022 0.0000 37551.1483 0.0000 48430.2438 0.0000 48430.2438 48430.2438 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00210366 DU 0 134.729 DUDX -13212.6 -13212.6 141646 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 1901.8978 4403.7726 4771.5772 824.6227 -48.6718 -1109.9732 0.0000 37551.1158 0.0000 48294.3411 0.0000 48294.3411 48294.3411 0.0000 LINE MINIMIZER BRACKET: DX 0.000210366 0.0018933 DU -1.17324 135.903 DUDX -13212.6 2075.6 141646 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 1902.2341 4403.5501 4771.4464 824.6901 -48.6707 -1110.0538 0.0000 37551.1155 0.0000 48294.3116 0.0000 48294.3116 48294.3116 0.0000 LINE MINIMIZER BRACKET: DX 0.000181838 2.85283e-05 DU -1.20275 0.0295164 DUDX -13212.6 -3.62391 2075.6 LINE MINIMIZER REDUCING GRADIENT FROM 18080.9 TO 18.0809 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 1882.1136 4411.9752 4891.2237 829.2201 -48.7632 -1091.1572 0.0000 37551.1606 0.0000 48425.7728 0.0000 48425.7728 48425.7728 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00126206 DU 0 131.461 DUDX -18080.9 -18080.9 206792 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 1899.0385 4403.7363 4772.6418 824.5257 -48.6799 -1108.6401 0.0000 37551.1195 0.0000 48293.7418 0.0000 48293.7418 48293.7418 0.0000 LINE MINIMIZER BRACKET: DX 0.000126206 0.00113585 DU -0.569794 132.031 DUDX -18080.9 9007.35 206792 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 1900.0739 4403.6586 4771.9371 824.5637 -48.6769 -1109.1226 0.0000 37551.1182 0.0000 48293.5521 0.0000 48293.5521 48293.5521 0.0000 LINE MINIMIZER BRACKET: DX 8.41718e-05 4.2034e-05 DU -0.759536 0.189742 DUDX -18080.9 16.9372 9007.35 LINE MINIMIZER REDUCING GRADIENT FROM 22044.2 TO 22.0442 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 1886.4994 4403.1020 4801.4269 828.2578 -48.7473 -1086.2917 0.0000 37551.1469 0.0000 48335.3940 0.0000 48335.3940 48335.3940 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000900945 DU 0 41.8419 DUDX -22044.2 -22044.2 114116 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1400 1896.5977 4402.6868 4771.4409 824.7870 -48.6882 -1105.9787 0.0000 37551.1225 0.0000 48291.9680 0.0000 48291.9680 48291.9680 0.0000 LINE MINIMIZER BRACKET: DX 0.000144996 0.000755948 DU -1.58404 43.426 DUDX -22044.2 179.055 114116 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 1896.9233 4402.7688 4771.3983 824.7582 -48.6871 -1106.3021 0.0000 37551.1221 0.0000 48291.9815 0.0000 48291.9815 48291.9815 0.0000 LINE MINIMIZER BRACKET: DX 1.44996e-05 0.000755948 DU -0.0134748 43.426 DUDX -2038.88 179.055 114116 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 1896.6300 4402.6949 4771.4357 824.7840 -48.6881 -1106.0111 0.0000 37551.1225 0.0000 48291.9680 0.0000 48291.9680 48291.9680 0.0000 LINE MINIMIZER BRACKET: DX 1.30497e-05 1.44996e-06 DU -0.0135199 4.5191e-05 DUDX -2038.88 -42.6924 179.055 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 1896.6207 4402.6925 4771.4372 824.7849 -48.6881 -1106.0018 0.0000 37551.1225 0.0000 48291.9679 0.0000 48291.9679 48291.9679 0.0000 LINE MINIMIZER BRACKET: DX 4.19056e-07 1.03091e-06 DU -8.80933e-05 0.000133284 DUDX -42.6924 21.3962 179.055 LINE MINIMIZER REDUCING GRADIENT FROM 20047.5 TO 20.0475 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 1896.1664 4399.7396 4792.4343 828.0487 -48.7445 -1103.6676 0.0000 37551.1849 0.0000 48315.1617 0.0000 48315.1617 48315.1617 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000877478 DU 0 23.1938 DUDX -20047.5 -20047.5 73265.9 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 1895.2535 4401.1864 4771.8831 825.1733 -48.7003 -1105.8736 0.0000 37551.1357 0.0000 48290.0580 0.0000 48290.0580 48290.0580 0.0000 LINE MINIMIZER BRACKET: DX 0.000189235 0.000688243 DU -1.90989 25.1037 DUDX -20047.5 -117.009 73265.9 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 1894.9274 4400.7572 4772.5985 825.3576 -48.7048 -1105.7760 0.0000 37551.1406 0.0000 48290.3004 0.0000 48290.3004 48290.3004 0.0000 LINE MINIMIZER BRACKET: DX 0.000189235 6.88243e-05 DU -1.90989 0.242427 DUDX -20047.5 -117.009 7162.51 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 1895.2168 4401.1406 4771.9413 825.1906 -48.7008 -1105.8651 0.0000 37551.1362 0.0000 48290.0597 0.0000 48290.0597 48290.0597 0.0000 LINE MINIMIZER BRACKET: DX 0.000189235 6.88243e-06 DU -1.90989 0.00174483 DUDX -20047.5 -117.009 610.238 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 1895.2477 4401.1791 4771.8921 825.1760 -48.7004 -1105.8723 0.0000 37551.1357 0.0000 48290.0579 0.0000 48290.0579 48290.0579 0.0000 LINE MINIMIZER BRACKET: DX 1.0867e-06 5.79573e-06 DU -7.77595e-05 0.00182259 DUDX -117.009 -2.19132 610.238 LINE MINIMIZER REDUCING GRADIENT FROM 18039.9 TO 18.0399 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 1915.6235 4397.0965 4794.6776 828.1636 -48.7281 -1121.1485 0.0000 37551.1967 0.0000 48316.8813 0.0000 48316.8813 48316.8813 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000881389 DU 0 26.8234 DUDX -18039.9 -18039.9 77905.9 PRESSURE: 1410 0 0 0 0 0 0 0 0 0 GPRESSURE: 1410 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1410 1898.1549 4399.8618 4771.7370 825.4328 -48.7056 -1109.0264 0.0000 37551.1468 0.0000 48288.6013 0.0000 48288.6013 48288.6013 0.0000 LINE MINIMIZER BRACKET: DX 0.000164011 0.000717378 DU -1.45667 28.2801 DUDX -18039.9 247.231 77905.9 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 1897.8461 4399.9821 4771.6598 825.4010 -48.7051 -1108.7175 0.0000 37551.1458 0.0000 48288.6122 0.0000 48288.6122 48288.6122 0.0000 LINE MINIMIZER BRACKET: DX 1.64011e-05 0.000717378 DU -0.0109054 28.2801 DUDX -1573.57 247.231 77905.9 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 1898.1128 4399.8779 4771.7253 825.4284 -48.7055 -1108.9847 0.0000 37551.1467 0.0000 48288.6010 0.0000 48288.6010 48288.6010 0.0000 LINE MINIMIZER BRACKET: DX 1.41784e-05 2.22269e-06 DU -0.0111889 0.000283494 DUDX -1573.57 0.578796 247.231 LINE MINIMIZER REDUCING GRADIENT FROM 18497.9 TO 18.4979 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 1924.2258 4392.4875 4790.7528 829.4946 -48.7597 -1126.3965 0.0000 37551.2061 0.0000 48313.0106 0.0000 48313.0106 48313.0106 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000787045 DU 0 24.4097 DUDX -18497.9 -18497.9 78972.3 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 1902.1508 4397.9329 4771.4579 825.8488 -48.7157 -1112.5537 0.0000 37551.1575 0.0000 48287.2785 0.0000 48287.2785 48287.2785 0.0000 LINE MINIMIZER BRACKET: DX 0.000147021 0.000640024 DU -1.32248 25.7321 DUDX -18497.9 444.557 78972.3 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 1901.7296 4398.1158 4771.4024 825.7995 -48.7147 -1112.2034 0.0000 37551.1565 0.0000 48287.2858 0.0000 48287.2858 48287.2858 0.0000 LINE MINIMIZER BRACKET: DX 1.47021e-05 0.000640024 DU -0.00729348 25.7321 DUDX -1432.89 444.557 78972.3 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 1902.0509 4397.9759 4771.4431 825.8370 -48.7154 -1112.4711 0.0000 37551.1573 0.0000 48287.2777 0.0000 48287.2777 48287.2777 0.0000 LINE MINIMIZER BRACKET: DX 1.12279e-05 3.47419e-06 DU -0.0080513 0.000757828 DUDX -1432.89 1.23666 444.557 LINE MINIMIZER REDUCING GRADIENT FROM 20525 TO 20.525 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 1919.5758 4395.2083 4809.5742 825.1034 -48.7478 -1127.0552 0.0000 37551.2050 0.0000 48324.8636 0.0000 48324.8636 48324.8636 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000666136 DU 0 37.5859 DUDX -20525 -20525 131720 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 1903.8076 4397.3262 4771.9354 825.5236 -48.7198 -1114.6639 0.0000 37551.1635 0.0000 48286.3726 0.0000 48286.3726 48286.3726 0.0000 LINE MINIMIZER BRACKET: DX 8.8841e-05 0.000577295 DU -0.90512 38.491 DUDX -20525 160.358 131720 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 1903.6240 4397.3873 4771.8218 825.5519 -48.7194 -1114.4481 0.0000 37551.1629 0.0000 48286.3804 0.0000 48286.3804 48286.3804 0.0000 LINE MINIMIZER BRACKET: DX 8.8841e-06 0.000577295 DU -0.00782035 38.491 DUDX -1910.6 160.358 131720 PRESSURE: 1420 0 0 0 0 0 0 0 0 0 GPRESSURE: 1420 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1420 1903.7892 4397.3323 4771.9234 825.5264 -48.7197 -1114.6424 0.0000 37551.1634 0.0000 48286.3725 0.0000 48286.3725 48286.3725 0.0000 LINE MINIMIZER BRACKET: DX 7.99569e-06 8.8841e-07 DU -0.00789923 7.88764e-05 DUDX -1910.6 -46.7497 160.358 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 1903.7924 4397.3312 4771.9255 825.5259 -48.7198 -1114.6461 0.0000 37551.1635 0.0000 48286.3726 0.0000 48286.3726 48286.3726 0.0000 LINE MINIMIZER BRACKET: DX 7.99569e-06 1.5322e-07 DU -0.00789923 5.01536e-05 DUDX -1910.6 -46.7497 -11.031 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 1903.7892 4397.3323 4771.9234 825.5264 -48.7197 -1114.6424 0.0000 37551.1634 0.0000 48286.3725 0.0000 48286.3725 48286.3725 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 20632.2 TO 20.6322 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 1907.7243 4396.5695 4798.4856 823.6217 -48.7576 -1122.0629 0.0000 37551.1917 0.0000 48306.7723 0.0000 48306.7723 48306.7723 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000627772 DU 0 20.3997 DUDX -20632.2 -20632.2 85781.1 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 1903.7885 4396.8014 4773.4511 824.9575 -48.7272 -1116.3324 0.0000 37551.1688 0.0000 48285.1077 0.0000 48285.1077 48285.1077 0.0000 LINE MINIMIZER BRACKET: DX 0.000121898 0.000505874 DU -1.2648 21.6645 DUDX -20632.2 -100.654 85781.1 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 1903.8959 4396.6354 4774.5955 824.7496 -48.7303 -1116.9982 0.0000 37551.1710 0.0000 48285.3189 0.0000 48285.3189 48285.3189 0.0000 LINE MINIMIZER BRACKET: DX 0.000121898 5.05874e-05 DU -1.2648 0.211166 DUDX -20632.2 -100.654 8452.68 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 1903.7964 4396.7834 4773.5520 824.9360 -48.7275 -1116.3999 0.0000 37551.1690 0.0000 48285.1094 0.0000 48285.1094 48285.1094 0.0000 LINE MINIMIZER BRACKET: DX 0.000121898 5.05874e-06 DU -1.2648 0.00166127 DUDX -20632.2 -100.654 753.877 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 1903.7894 4396.7993 4773.4628 824.9550 -48.7272 -1116.3403 0.0000 37551.1688 0.0000 48285.1077 0.0000 48285.1077 48285.1077 0.0000 LINE MINIMIZER BRACKET: DX 5.93383e-07 4.46536e-06 DU -2.63247e-05 0.00168759 DUDX -100.654 -0.428199 753.877 LINE MINIMIZER REDUCING GRADIENT FROM 21447.9 TO 21.4479 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 1902.6771 4395.7970 4776.7246 827.5012 -48.7710 -1107.7343 0.0000 37551.1377 0.0000 48297.3323 0.0000 48297.3323 48297.3323 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000572056 DU 0 12.2245 DUDX -21447.9 -21447.9 64411.3 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 1902.6632 4396.0628 4771.4530 825.3372 -48.7383 -1114.3741 0.0000 37551.1608 0.0000 48283.5646 0.0000 48283.5646 48283.5646 0.0000 LINE MINIMIZER BRACKET: DX 0.000143276 0.00042878 DU -1.54313 13.7677 DUDX -21447.9 -76.2508 64411.3 PRESSURE: 1430 0 0 0 0 0 0 0 0 0 GPRESSURE: 1430 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1430 1902.4361 4395.9056 4771.2166 825.4846 -48.7416 -1113.7611 0.0000 37551.1585 0.0000 48283.6988 0.0000 48283.6988 48283.6988 0.0000 LINE MINIMIZER BRACKET: DX 0.000143276 4.2878e-05 DU -1.54313 0.134245 DUDX -21447.9 -76.2508 6338.7 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 1902.6382 4396.0458 4771.4217 825.3512 -48.7386 -1114.3133 0.0000 37551.1605 0.0000 48283.5656 0.0000 48283.5656 48283.5656 0.0000 LINE MINIMIZER BRACKET: DX 0.000143276 4.2878e-06 DU -1.54313 0.000997862 DUDX -21447.9 -76.2508 564.859 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 1902.6601 4396.0607 4771.4490 825.3389 -48.7383 -1114.3666 0.0000 37551.1607 0.0000 48283.5645 0.0000 48283.5645 48283.5645 0.0000 LINE MINIMIZER BRACKET: DX 5.2909e-07 3.75871e-06 DU -7.91637e-05 0.00107703 DUDX -76.2508 2.85385 564.859 LINE MINIMIZER REDUCING GRADIENT FROM 14436.8 TO 14.4368 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 1895.6171 4395.8690 4780.0706 828.2150 -48.7643 -1108.3399 0.0000 37551.0473 0.0000 48293.7148 0.0000 48293.7148 48293.7148 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000800897 DU 0 10.1503 DUDX -14436.8 -14436.8 39893.9 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 1900.0415 4395.5915 4771.0882 825.8791 -48.7453 -1112.9646 0.0000 37551.1303 0.0000 48282.0207 0.0000 48282.0207 48282.0207 0.0000 LINE MINIMIZER BRACKET: DX 0.000213246 0.000587651 DU -1.54384 11.6941 DUDX -14436.8 -35.168 39893.9 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 1899.4147 4395.5156 4771.3263 826.0566 -48.7472 -1112.5526 0.0000 37551.1220 0.0000 48282.1355 0.0000 48282.1355 48282.1355 0.0000 LINE MINIMIZER BRACKET: DX 0.000213246 5.87651e-05 DU -1.54384 0.114848 DUDX -14436.8 -35.168 3941.77 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 1899.9769 4395.5829 4771.1055 825.8963 -48.7455 -1112.9239 0.0000 37551.1295 0.0000 48282.0216 0.0000 48282.0216 48282.0216 0.0000 LINE MINIMIZER BRACKET: DX 0.000213246 5.87651e-06 DU -1.54384 0.000937732 DUDX -14436.8 -35.168 362.366 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 1900.0350 4395.5907 4771.0899 825.8808 -48.7453 -1112.9606 0.0000 37551.1302 0.0000 48282.0207 0.0000 48282.0207 48282.0207 0.0000 LINE MINIMIZER BRACKET: DX 5.87651e-07 5.28886e-06 DU -6.76417e-06 0.000944497 DUDX -35.168 4.58384 362.366 LINE MINIMIZER REDUCING GRADIENT FROM 15714.5 TO 15.7145 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 1901.0251 4396.2452 4789.7841 825.3960 -48.7634 -1114.2676 0.0000 37550.9183 0.0000 48300.3376 0.0000 48300.3376 48300.3376 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000704532 DU 0 18.317 DUDX -15714.5 -15714.5 67507.6 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 1899.6588 4395.4869 4771.2992 825.6431 -48.7488 -1113.4523 0.0000 37551.0902 0.0000 48280.9770 0.0000 48280.9770 48280.9770 0.0000 LINE MINIMIZER BRACKET: DX 0.000132708 0.000571824 DU -1.04369 19.3607 DUDX -15714.5 -5.26907 67507.6 LINE MINIMIZER REDUCING GRADIENT FROM 26045.1 TO 26.0451 PRESSURE: 1440 0 0 0 0 0 0 0 0 0 GPRESSURE: 1440 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1440 1905.0623 4394.1127 4793.8555 827.1625 -48.7863 -1119.2919 0.0000 37550.8247 0.0000 48302.9394 0.0000 48302.9394 48302.9394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000457471 DU 0 21.9624 DUDX -26045.1 -26045.1 120162 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 1900.0575 4394.9844 4771.6497 825.6694 -48.7554 -1114.7081 0.0000 37551.0433 0.0000 48279.9408 0.0000 48279.9408 48279.9408 0.0000 LINE MINIMIZER BRACKET: DX 8.04479e-05 0.000377023 DU -1.03617 22.9986 DUDX -26045.1 277.413 120162 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 1900.0069 4395.0297 4771.5442 825.6621 -48.7548 -1114.5869 0.0000 37551.0479 0.0000 48279.9491 0.0000 48279.9491 48279.9491 0.0000 LINE MINIMIZER BRACKET: DX 8.04479e-06 0.000377023 DU -0.00829559 22.9986 DUDX -2352.1 277.413 120162 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 1900.0520 4394.9892 4771.6378 825.6686 -48.7554 -1114.6953 0.0000 37551.0438 0.0000 48279.9407 0.0000 48279.9407 48279.9407 0.0000 LINE MINIMIZER BRACKET: DX 7.19206e-06 8.52725e-07 DU -0.00842531 0.000129726 DUDX -2352.1 -1.26241 277.413 LINE MINIMIZER REDUCING GRADIENT FROM 15975.6 TO 15.9756 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 1910.5193 4392.5782 4789.4332 828.0172 -48.7803 -1123.1811 0.0000 37550.6838 0.0000 48299.2702 0.0000 48299.2702 48299.2702 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000720332 DU 0 19.3296 DUDX -15975.6 -15975.6 68527.1 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 1901.4717 4394.2471 4771.5870 825.8729 -48.7601 -1116.5060 0.0000 37550.9764 0.0000 48278.8890 0.0000 48278.8890 48278.8890 0.0000 LINE MINIMIZER BRACKET: DX 0.000134405 0.000585927 DU -1.05162 20.3812 DUDX -15975.6 290.457 68527.1 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 1901.3185 4394.3153 4771.5207 825.8476 -48.7596 -1116.3297 0.0000 37550.9831 0.0000 48278.8959 0.0000 48278.8959 48278.8959 0.0000 LINE MINIMIZER BRACKET: DX 1.34405e-05 0.000585927 DU -0.00690019 20.3812 DUDX -1326.43 290.457 68527.1 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 1901.4438 4394.2594 4771.5738 825.8683 -48.7600 -1116.4742 0.0000 37550.9775 0.0000 48278.8885 0.0000 48278.8885 48278.8885 0.0000 LINE MINIMIZER BRACKET: DX 1.10122e-05 2.42826e-06 DU -0.00738498 0.000484792 DUDX -1326.43 -1.49993 290.457 LINE MINIMIZER REDUCING GRADIENT FROM 16044.8 TO 16.0448 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 1906.8194 4391.0900 4792.5719 828.2181 -48.7668 -1125.9493 0.0000 37550.5345 0.0000 48294.5179 0.0000 48294.5179 48294.5179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000702144 DU 0 15.6294 DUDX -16044.8 -16044.8 60037.3 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 1902.0208 4393.3072 4772.7688 826.1689 -48.7614 -1118.6708 0.0000 37550.8845 0.0000 48277.7180 0.0000 48277.7180 48277.7180 0.0000 LINE MINIMIZER BRACKET: DX 0.000147056 0.000555088 DU -1.17054 16.7999 DUDX -16044.8 112.679 60037.3 PRESSURE: 1450 0 0 0 0 0 0 0 0 0 GPRESSURE: 1450 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1450 1901.9501 4393.3955 4772.5721 826.1342 -48.7613 -1118.4562 0.0000 37550.8939 0.0000 48277.7282 0.0000 48277.7282 48277.7282 0.0000 LINE MINIMIZER BRACKET: DX 1.47056e-05 0.000555088 DU -0.0102303 16.7999 DUDX -1499.69 112.679 60037.3 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 1902.0136 4393.3159 4772.7483 826.1654 -48.7614 -1118.6494 0.0000 37550.8855 0.0000 48277.7180 0.0000 48277.7180 48277.7180 0.0000 LINE MINIMIZER BRACKET: DX 1.32351e-05 1.47056e-06 DU -0.01027 3.96922e-05 DUDX -1499.69 -48.5207 112.679 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 1902.0159 4393.3131 4772.7549 826.1665 -48.7614 -1118.6563 0.0000 37550.8851 0.0000 48277.7179 0.0000 48277.7179 48277.7179 0.0000 LINE MINIMIZER BRACKET: DX 4.72461e-07 9.98103e-07 DU -5.04347e-05 9.01269e-05 DUDX -48.5207 3.27011 112.679 LINE MINIMIZER REDUCING GRADIENT FROM 21559.3 TO 21.5593 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 1904.1214 4390.4785 4787.5085 828.8284 -48.7626 -1116.9797 0.0000 37550.3779 0.0000 48295.5725 0.0000 48295.5725 48295.5725 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000514906 DU 0 17.8546 DUDX -21559.3 -21559.3 89303.5 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 1901.9158 4392.5366 4772.2256 826.5098 -48.7617 -1118.5419 0.0000 37550.7878 0.0000 48276.6720 0.0000 48276.6720 48276.6720 0.0000 LINE MINIMIZER BRACKET: DX 9.87023e-05 0.000416204 DU -1.04594 18.9005 DUDX -21559.3 337.151 89303.5 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 1901.9152 4392.6093 4772.2051 826.4718 -48.7617 -1118.5578 0.0000 37550.7974 0.0000 48276.6793 0.0000 48276.6793 48276.6793 0.0000 LINE MINIMIZER BRACKET: DX 9.87023e-06 0.000416204 DU -0.0073367 18.9005 DUDX -1844.89 337.151 89303.5 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 1901.9155 4392.5479 4772.2214 826.5038 -48.7617 -1118.5445 0.0000 37550.7893 0.0000 48276.6717 0.0000 48276.6717 48276.6717 0.0000 LINE MINIMIZER BRACKET: DX 8.33027e-06 1.53996e-06 DU -0.00764745 0.00031075 DUDX -1844.89 -3.15948 337.151 LINE MINIMIZER REDUCING GRADIENT FROM 20930.2 TO 20.9302 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 1896.5649 4388.6673 4783.4351 831.2390 -48.7869 -1108.6294 0.0000 37550.2432 0.0000 48292.7333 0.0000 48292.7333 48292.7333 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000524595 DU 0 16.0616 DUDX -20930.2 -20930.2 81880.6 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 1900.2883 4391.4687 4771.4198 827.2039 -48.7669 -1116.7319 0.0000 37550.6782 0.0000 48275.5601 0.0000 48275.5601 48275.5601 0.0000 LINE MINIMIZER BRACKET: DX 0.000106503 0.000418092 DU -1.11158 17.1732 DUDX -20930.2 51.9535 81880.6 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 1900.4388 4391.5699 4771.4289 827.1279 -48.7663 -1116.9177 0.0000 37550.6893 0.0000 48275.5707 0.0000 48275.5707 48275.5707 0.0000 LINE MINIMIZER BRACKET: DX 1.06503e-05 0.000418092 DU -0.0105829 17.1732 DUDX -2045.32 51.9535 81880.6 PRESSURE: 1460 0 0 0 0 0 0 0 0 0 GPRESSURE: 1460 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1460 1900.3032 4391.4787 4771.4200 827.1962 -48.7668 -1116.7505 0.0000 37550.6792 0.0000 48275.5601 0.0000 48275.5601 48275.5601 0.0000 LINE MINIMIZER BRACKET: DX 9.58526e-06 1.06503e-06 DU -0.0105844 1.53831e-06 DUDX -2045.32 -157.761 51.9535 LINE MINIMIZER REDUCING GRADIENT FROM 14612 TO 14.612 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 1887.9534 4389.0141 4790.3158 826.2956 -48.7731 -1106.0357 0.0000 37550.0784 0.0000 48288.8484 0.0000 48288.8484 48288.8484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000754196 DU 0 13.2883 DUDX -14612 -14612 49951.5 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 1896.8211 4390.5920 4772.8621 826.8313 -48.7683 -1114.5746 0.0000 37550.5428 0.0000 48274.3063 0.0000 48274.3063 48274.3063 0.0000 LINE MINIMIZER BRACKET: DX 0.000170957 0.000583239 DU -1.25376 14.542 DUDX -14612 -44.4949 49951.5 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 1895.7238 4390.3335 4773.7345 826.7284 -48.7688 -1113.7985 0.0000 37550.4962 0.0000 48274.4490 0.0000 48274.4490 48274.4490 0.0000 LINE MINIMIZER BRACKET: DX 0.000170957 5.83239e-05 DU -1.25376 0.142684 DUDX -14612 -44.4949 4939.6 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 1896.7093 4390.5651 4772.9406 826.8206 -48.7683 -1114.4978 0.0000 37550.5381 0.0000 48274.3075 0.0000 48274.3075 48274.3075 0.0000 LINE MINIMIZER BRACKET: DX 0.000170957 5.83239e-06 DU -1.25376 0.00121335 DUDX -14612 -44.4949 453.612 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 1896.8099 4390.5893 4772.8698 826.8303 -48.7683 -1114.5670 0.0000 37550.5423 0.0000 48274.3063 0.0000 48274.3063 48274.3063 0.0000 LINE MINIMIZER BRACKET: DX 5.83239e-07 5.24915e-06 DU -1.67736e-05 0.00123013 DUDX -44.4949 5.3127 453.612 LINE MINIMIZER REDUCING GRADIENT FROM 15095.4 TO 15.0954 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 1890.4062 4383.3735 4808.1422 831.9948 -48.7888 -1105.6314 0.0000 37549.8676 0.0000 48309.3641 0.0000 48309.3641 48309.3641 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000725966 DU 0 35.0578 DUDX -15095.4 -15095.4 109044 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 1895.6547 4389.5374 4773.2054 827.2154 -48.7708 -1113.6421 0.0000 37550.4617 0.0000 48273.6617 0.0000 48273.6617 48273.6617 0.0000 LINE MINIMIZER BRACKET: DX 8.64436e-05 0.000639523 DU -0.644601 35.7024 DUDX -15095.4 192.688 109044 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 1895.7655 4389.6403 4773.1239 827.1740 -48.7705 -1113.7363 0.0000 37550.4698 0.0000 48273.6667 0.0000 48273.6667 48273.6667 0.0000 LINE MINIMIZER BRACKET: DX 8.64436e-06 0.000639523 DU -0.00500923 35.7024 DUDX -1338.65 192.688 109044 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 1895.6685 4389.5502 4773.1946 827.2102 -48.7707 -1113.6539 0.0000 37550.4628 0.0000 48273.6616 0.0000 48273.6616 48273.6616 0.0000 LINE MINIMIZER BRACKET: DX 7.56579e-06 1.07856e-06 DU -0.0050715 6.22702e-05 DUDX -1338.65 1.60227 192.688 LINE MINIMIZER REDUCING GRADIENT FROM 15897.1 TO 15.8971 PRESSURE: 1470 0 0 0 0 0 0 0 0 0 GPRESSURE: 1470 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1470 1901.0487 4381.5471 4782.3090 833.7323 -48.7854 -1106.3382 0.0000 37549.7147 0.0000 48293.2282 0.0000 48293.2282 48293.2282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000692271 DU 0 19.5665 DUDX -15897.1 -15897.1 72640.9 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 1895.9799 4387.7704 4771.6841 828.1791 -48.7734 -1112.5024 0.0000 37550.3278 0.0000 48272.6655 0.0000 48272.6655 48272.6655 0.0000 LINE MINIMIZER BRACKET: DX 0.000124601 0.00056767 DU -0.996177 20.5627 DUDX -15897.1 -78.8049 72640.9 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 1896.2174 4387.0089 4771.4516 828.6504 -48.7747 -1111.9537 0.0000 37550.2663 0.0000 48272.8662 0.0000 48272.8662 48272.8662 0.0000 LINE MINIMIZER BRACKET: DX 0.000124601 5.6767e-05 DU -0.996177 0.200704 DUDX -15897.1 -78.8049 7151.99 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 1896.0009 4387.6928 4771.6480 828.2254 -48.7736 -1112.4482 0.0000 37550.3217 0.0000 48272.6672 0.0000 48272.6672 48272.6672 0.0000 LINE MINIMIZER BRACKET: DX 0.000124601 5.6767e-06 DU -0.996177 0.00169595 DUDX -15897.1 -78.8049 643.639 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 1895.9821 4387.7623 4771.6802 828.1840 -48.7734 -1112.4968 0.0000 37550.3272 0.0000 48272.6655 0.0000 48272.6655 48272.6655 0.0000 LINE MINIMIZER BRACKET: DX 0.000124601 5.92422e-07 DU -0.996177 2.6218e-05 DUDX -15897.1 -78.8049 -3.41732 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 1895.9799 4387.7704 4771.6841 828.1791 -48.7734 -1112.5024 0.0000 37550.3278 0.0000 48272.6655 0.0000 48272.6655 48272.6655 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 9987 TO 9.987 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 1909.2993 4386.1287 4789.9635 831.6378 -48.7982 -1122.7486 0.0000 37549.5530 0.0000 48295.0354 0.0000 48295.0354 48295.0354 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112575 DU 0 22.37 DUDX -9987 -9987 49844 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 1897.4612 4387.1456 4771.6139 828.5238 -48.7776 -1114.4446 0.0000 37550.1981 0.0000 48271.7203 0.0000 48271.7203 48271.7203 0.0000 LINE MINIMIZER BRACKET: DX 0.00018827 0.000937476 DU -0.945143 23.3151 DUDX -9987 -48.1586 49844 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 1898.3107 4386.8868 4772.0439 828.7306 -48.7797 -1115.3773 0.0000 37550.1334 0.0000 48271.9483 0.0000 48271.9483 48271.9483 0.0000 LINE MINIMIZER BRACKET: DX 0.00018827 9.37476e-05 DU -0.945143 0.22799 DUDX -9987 -48.1586 4915.98 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 1897.5428 4387.1181 4771.6430 828.5435 -48.7778 -1114.5389 0.0000 37550.1915 0.0000 48271.7221 0.0000 48271.7221 48271.7221 0.0000 LINE MINIMIZER BRACKET: DX 0.00018827 9.37476e-06 DU -0.945143 0.0017848 DUDX -9987 -48.1586 447.827 PRESSURE: 1480 0 0 0 0 0 0 0 0 0 GPRESSURE: 1480 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1480 1897.4694 4387.1428 4771.6167 828.5258 -48.7777 -1114.4542 0.0000 37550.1974 0.0000 48271.7202 0.0000 48271.7202 48271.7202 0.0000 LINE MINIMIZER BRACKET: DX 9.46324e-07 8.42843e-06 DU -7.89661e-05 0.00186376 DUDX -48.1586 1.90362 447.827 LINE MINIMIZER REDUCING GRADIENT FROM 17908 TO 17.908 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 1913.4428 4387.9951 4817.1051 828.3931 -48.7861 -1124.8471 0.0000 37549.3948 0.0000 48322.6975 0.0000 48322.6975 48322.6975 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000765285 DU 0 50.9773 DUDX -17908 -17908 149240 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 1898.6421 4387.0623 4771.3910 828.2948 -48.7786 -1115.7284 0.0000 37550.1121 0.0000 48270.9952 0.0000 48270.9952 48270.9952 0.0000 LINE MINIMIZER BRACKET: DX 8.10738e-05 0.000684211 DU -0.725006 51.7023 DUDX -17908 51.6023 149240 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 1898.5192 4387.0685 4771.3595 828.3156 -48.7785 -1115.6028 0.0000 37550.1206 0.0000 48271.0022 0.0000 48271.0022 48271.0022 0.0000 LINE MINIMIZER BRACKET: DX 8.10738e-06 0.000684211 DU -0.00693649 51.7023 DUDX -1751.23 51.6023 149240 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 1898.6297 4387.0629 4771.3873 828.2969 -48.7786 -1115.7159 0.0000 37550.1129 0.0000 48270.9952 0.0000 48270.9952 48270.9952 0.0000 LINE MINIMIZER BRACKET: DX 8.10738e-07 0.000684211 DU -1.12625e-05 51.7023 DUDX -128.736 51.6023 149240 LINE MINIMIZER REDUCING GRADIENT FROM 13752.9 TO 13.7529 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 1906.4825 4386.0399 4821.5419 832.4912 -48.8181 -1121.2235 0.0000 37549.2946 0.0000 48325.8085 0.0000 48325.8085 48325.8085 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001033 DU 0 54.8132 DUDX -13752.9 -13752.9 116913 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 1898.8916 4386.7236 4771.4398 828.4489 -48.7827 -1116.4673 0.0000 37550.0285 0.0000 48270.2823 0.0000 48270.2823 48270.2823 0.0000 LINE MINIMIZER BRACKET: DX 0.000106314 0.00092669 DU -0.71292 55.5261 DUDX -13752.9 331.615 116913 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 1898.8598 4386.7552 4771.3801 828.4307 -48.7823 -1116.3941 0.0000 37550.0369 0.0000 48270.2863 0.0000 48270.2863 48270.2863 0.0000 LINE MINIMIZER BRACKET: DX 1.06314e-05 0.00092669 DU -0.0039299 55.5261 DUDX -1074.41 331.615 116913 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 1898.8839 4386.7310 4771.4246 828.4445 -48.7826 -1116.4501 0.0000 37550.0305 0.0000 48270.2819 0.0000 48270.2819 48270.2819 0.0000 LINE MINIMIZER BRACKET: DX 8.11774e-06 2.51371e-06 DU -0.00436285 0.00043296 DUDX -1074.41 -0.770193 331.615 LINE MINIMIZER REDUCING GRADIENT FROM 11273.5 TO 11.2735 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 1895.4363 4386.2502 4798.3714 834.4995 -48.8300 -1108.7497 0.0000 37549.1798 0.0000 48306.1576 0.0000 48306.1576 48306.1576 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0012992 DU 0 35.8757 DUDX -11273.5 -11273.5 66203.4 PRESSURE: 1490 0 0 0 0 0 0 0 0 0 GPRESSURE: 1490 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1490 1897.5723 4386.2334 4770.9160 828.9844 -48.7895 -1115.6003 0.0000 37549.9068 0.0000 48269.2232 0.0000 48269.2232 48269.2232 0.0000 LINE MINIMIZER BRACKET: DX 0.000188321 0.00111088 DU -1.05873 36.9344 DUDX -11273.5 30.6724 66203.4 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 1897.6912 4386.2766 4770.8990 828.9253 -48.7888 -1115.6893 0.0000 37549.9192 0.0000 48269.2332 0.0000 48269.2332 48269.2332 0.0000 LINE MINIMIZER BRACKET: DX 1.88321e-05 0.00111088 DU -0.0100544 36.9344 DUDX -1100.06 30.6724 66203.4 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 1897.5841 4386.2377 4770.9136 828.9784 -48.7895 -1115.6092 0.0000 37549.9080 0.0000 48269.2232 0.0000 48269.2232 48269.2232 0.0000 LINE MINIMIZER BRACKET: DX 1.88321e-06 0.00111088 DU -5.19794e-06 36.9344 DUDX -82.4011 30.6724 66203.4 LINE MINIMIZER REDUCING GRADIENT FROM 17921.4 TO 17.9214 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 1888.3631 4384.0488 4830.5118 836.1271 -48.8368 -1109.2883 0.0000 37549.0218 0.0000 48329.9475 0.0000 48329.9475 48329.9475 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00089904 DU 0 60.7244 DUDX -17921.4 -17921.4 142891 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 1895.9987 4385.6891 4771.4960 829.4213 -48.7944 -1115.1826 0.0000 37549.8149 0.0000 48268.4428 0.0000 48268.4428 48268.4428 0.0000 LINE MINIMIZER BRACKET: DX 9.42611e-05 0.000804779 DU -0.780358 61.5047 DUDX -17921.4 1328.23 142891 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 1896.1507 4385.7407 4771.3720 829.3735 -48.7939 -1115.2278 0.0000 37549.8241 0.0000 48268.4392 0.0000 48268.4392 48268.4392 0.0000 LINE MINIMIZER BRACKET: DX 8.4835e-05 9.42611e-06 DU -0.78393 0.00357189 DUDX -17921.4 -586.594 1328.23 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 1896.1044 4385.7249 4771.4081 829.3879 -48.7941 -1115.2141 0.0000 37549.8213 0.0000 48268.4384 0.0000 48268.4384 48268.4384 0.0000 LINE MINIMIZER BRACKET: DX 2.86335e-06 6.56276e-06 DU -0.000845492 0.00441738 DUDX -586.594 -4.65408 1328.23 LINE MINIMIZER REDUCING GRADIENT FROM 16970.9 TO 16.9709 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 1893.7957 4382.0767 4813.1041 832.5773 -48.8089 -1107.6406 0.0000 37548.8468 0.0000 48313.9511 0.0000 48313.9511 48313.9511 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000984895 DU 0 45.5127 DUDX -16970.9 -16970.9 107647 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 1895.0064 4384.7911 4771.5571 829.5472 -48.7961 -1114.4627 0.0000 37549.6900 0.0000 48267.3330 0.0000 48267.3330 48267.3330 0.0000 LINE MINIMIZER BRACKET: DX 0.000132274 0.000852621 DU -1.10539 46.6181 DUDX -16970.9 250.442 107647 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 1895.1052 4384.8783 4771.4644 829.5275 -48.7959 -1114.5415 0.0000 37549.7031 0.0000 48267.3410 0.0000 48267.3410 48267.3410 0.0000 LINE MINIMIZER BRACKET: DX 1.32274e-05 0.000852621 DU -0.00799848 46.6181 DUDX -1469.78 250.442 107647 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1500 1895.0207 4384.8038 4771.5424 829.5443 -48.7961 -1114.4743 0.0000 37549.6919 0.0000 48267.3327 0.0000 48267.3327 48267.3327 0.0000 LINE MINIMIZER BRACKET: DX 1.12905e-05 1.93695e-06 DU -0.00828773 0.000289249 DUDX -1469.78 -1.42297 250.442 LINE MINIMIZER REDUCING GRADIENT FROM 16050.3 TO 16.0503 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 1907.1956 4374.9468 4809.9858 842.7191 -48.8524 -1111.5245 0.0000 37548.6176 0.0000 48323.0880 0.0000 48323.0880 48323.0880 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00109211 DU 0 55.7553 DUDX -16050.3 -16050.3 113848 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 1895.6595 4383.1189 4770.3987 830.7363 -48.8029 -1114.3380 0.0000 37549.5629 0.0000 48266.3354 0.0000 48266.3354 48266.3354 0.0000 LINE MINIMIZER BRACKET: DX 0.000130611 0.000961504 DU -0.997329 56.7526 DUDX -16050.3 733.227 113848 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 1895.5855 4383.2813 4770.4384 830.6122 -48.8022 -1114.3543 0.0000 37549.5759 0.0000 48266.3367 0.0000 48266.3367 48266.3367 0.0000 LINE MINIMIZER BRACKET: DX 1.30611e-05 0.000961504 DU -0.00134225 56.7526 DUDX -932.824 733.227 113848 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 1895.6267 4383.1900 4770.4141 830.6817 -48.8026 -1114.3452 0.0000 37549.5686 0.0000 48266.3333 0.0000 48266.3333 48266.3333 0.0000 LINE MINIMIZER BRACKET: DX 7.33334e-06 5.72777e-06 DU -0.00339916 0.00205691 DUDX -932.824 2.94759 733.227 LINE MINIMIZER REDUCING GRADIENT FROM 15959 TO 15.959 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 1920.1293 4376.0747 4838.1662 836.4589 -48.8127 -1129.2513 0.0000 37548.4055 0.0000 48341.1704 0.0000 48341.1704 48341.1704 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113128 DU 0 74.8371 DUDX -15959 -15959 146075 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 1897.3127 4382.0934 4770.5654 830.9401 -48.8036 -1116.1018 0.0000 37549.4519 0.0000 48265.4581 0.0000 48265.4581 48265.4581 0.0000 LINE MINIMIZER BRACKET: DX 0.000113128 0.00101816 DU -0.875253 75.7124 DUDX -15959 514.723 146075 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 1897.1364 4382.1992 4770.4837 830.9111 -48.8035 -1115.9288 0.0000 37549.4637 0.0000 48265.4617 0.0000 48265.4617 48265.4617 0.0000 LINE MINIMIZER BRACKET: DX 1.13128e-05 0.00101816 DU -0.0035993 75.7124 DUDX -1140.24 514.723 146075 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 1897.2581 4382.1260 4770.5385 830.9310 -48.8036 -1116.0484 0.0000 37549.4555 0.0000 48265.4571 0.0000 48265.4571 48265.4571 0.0000 LINE MINIMIZER BRACKET: DX 7.81716e-06 3.49568e-06 DU -0.00456411 0.000964819 DUDX -1140.24 3.19137 514.723 LINE MINIMIZER REDUCING GRADIENT FROM 19440 TO 19.44 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 1920.7594 4377.7944 4833.8287 836.8982 -48.8071 -1143.5121 0.0000 37548.2970 0.0000 48325.2585 0.0000 48325.2585 48325.2585 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00089907 DU 0 59.8014 DUDX -19440 -19440 149962 PRESSURE: 1510 0 0 0 0 0 0 0 0 0 GPRESSURE: 1510 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1510 1899.1622 4381.2067 4771.8215 831.2677 -48.8041 -1119.5024 0.0000 37549.3240 0.0000 48264.4757 0.0000 48264.4757 48264.4757 0.0000 LINE MINIMIZER BRACKET: DX 0.000101669 0.000797401 DU -0.981421 60.7828 DUDX -19440 145.652 149962 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 1898.9631 4381.2937 4771.6251 831.2302 -48.8040 -1119.1611 0.0000 37549.3371 0.0000 48264.4842 0.0000 48264.4842 48264.4842 0.0000 LINE MINIMIZER BRACKET: DX 1.01669e-05 0.000797401 DU -0.00848958 60.7828 DUDX -1815.83 145.652 149962 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 1899.1422 4381.2154 4771.8012 831.2639 -48.8041 -1119.4683 0.0000 37549.3254 0.0000 48264.4757 0.0000 48264.4757 48264.4757 0.0000 LINE MINIMIZER BRACKET: DX 1.01669e-06 0.000797401 DU -4.07336e-05 60.7828 DUDX -50.519 145.652 149962 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 1899.1544 4381.2101 4771.8135 831.2663 -48.8041 -1119.4891 0.0000 37549.3245 0.0000 48264.4757 0.0000 48264.4757 48264.4757 0.0000 LINE MINIMIZER BRACKET: DX 3.98681e-07 0.000797401 DU -7.58766e-06 60.7828 DUDX 68.7259 145.652 149962 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 1899.1622 4381.2067 4771.8215 831.2677 -48.8041 -1119.5024 0.0000 37549.3240 0.0000 48264.4757 0.0000 48264.4757 48264.4757 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 12295 TO 12.295 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 1922.7494 4382.6529 4806.6612 841.0090 -48.7929 -1134.1362 0.0000 37548.1120 0.0000 48318.2554 0.0000 48318.2554 48318.2554 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134929 DU 0 53.7797 DUDX -12295 -12295 92771.2 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 1901.2147 4380.9714 4770.3052 832.1161 -48.8028 -1121.5087 0.0000 37549.1807 0.0000 48263.4764 0.0000 48263.4764 48263.4764 0.0000 LINE MINIMIZER BRACKET: DX 0.000159048 0.00119024 DU -0.999249 54.779 DUDX -12295 -243.025 92771.2 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 1902.8779 4380.8668 4770.1314 832.8021 -48.8019 -1122.9603 0.0000 37549.0735 0.0000 48263.9895 0.0000 48263.9895 48263.9895 0.0000 LINE MINIMIZER BRACKET: DX 0.000159048 0.000119024 DU -0.999249 0.51307 DUDX -12295 -243.025 8877.14 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 1901.3761 4380.9581 4770.2506 832.1827 -48.8028 -1121.6558 0.0000 37549.1699 0.0000 48263.4789 0.0000 48263.4789 48263.4789 0.0000 LINE MINIMIZER BRACKET: DX 0.000159048 1.19024e-05 DU -0.999249 0.00244135 DUDX -12295 -243.025 665.365 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 1901.2584 4380.9677 4770.2896 832.1341 -48.8028 -1121.5486 0.0000 37549.1777 0.0000 48263.4760 0.0000 48263.4760 48263.4760 0.0000 LINE MINIMIZER BRACKET: DX 3.22734e-06 8.6751e-06 DU -0.000410521 0.00285187 DUDX -243.025 3.20074 665.365 LINE MINIMIZER REDUCING GRADIENT FROM 19627.7 TO 19.6277 PRESSURE: 1520 0 0 0 0 0 0 0 0 0 GPRESSURE: 1520 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1520 1911.7560 4385.1181 4829.8002 844.0558 -48.8109 -1131.9522 0.0000 37547.9602 0.0000 48337.9272 0.0000 48337.9272 48337.9272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000876675 DU 0 74.4512 DUDX -19627.7 -19627.7 182165 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 1901.7063 4381.0593 4769.5483 832.9311 -48.8037 -1122.8158 0.0000 37549.0555 0.0000 48262.6810 0.0000 48262.6810 48262.6810 0.0000 LINE MINIMIZER BRACKET: DX 8.76675e-05 0.000789008 DU -0.79501 75.2462 DUDX -19627.7 1546.18 182165 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 1901.6555 4381.0469 4769.5542 832.8474 -48.8036 -1122.6914 0.0000 37549.0678 0.0000 48262.6768 0.0000 48262.6768 48262.6768 0.0000 LINE MINIMIZER BRACKET: DX 7.89008e-05 8.76675e-06 DU -0.799196 0.00418605 DUDX -19627.7 -585.493 1546.18 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 1901.6694 4381.0502 4769.5511 832.8704 -48.8036 -1122.7257 0.0000 37549.0644 0.0000 48262.6761 0.0000 48262.6761 48262.6761 0.0000 LINE MINIMIZER BRACKET: DX 2.41437e-06 6.35238e-06 DU -0.000723668 0.00490971 DUDX -585.493 1.29552 1546.18 LINE MINIMIZER REDUCING GRADIENT FROM 15476 TO 15.476 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 1899.3215 4388.7160 4818.8790 832.6741 -48.7816 -1125.5855 0.0000 37547.8142 0.0000 48313.0378 0.0000 48313.0378 48313.0378 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00108013 DU 0 50.3617 DUDX -15476 -15476 109164 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 1900.5770 4381.6071 4770.0538 832.5847 -48.8010 -1123.3105 0.0000 37548.9082 0.0000 48261.6192 0.0000 48261.6192 48261.6192 0.0000 LINE MINIMIZER BRACKET: DX 0.000134587 0.000945544 DU -1.05687 51.4185 DUDX -15476 -204.471 109164 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 1899.9456 4382.0665 4771.3542 832.4276 -48.7991 -1123.6824 0.0000 37548.7984 0.0000 48262.1108 0.0000 48262.1108 48262.1108 0.0000 LINE MINIMIZER BRACKET: DX 0.000134587 9.45544e-05 DU -1.05687 0.491551 DUDX -15476 -204.471 10612.7 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 1900.5088 4381.6505 4770.1485 832.5674 -48.8008 -1123.3491 0.0000 37548.8972 0.0000 48261.6224 0.0000 48261.6224 48261.6224 0.0000 LINE MINIMIZER BRACKET: DX 0.000134587 9.45544e-06 DU -1.05687 0.00314435 DUDX -15476 -204.471 874.228 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 1900.5639 4381.6153 4770.0712 832.5814 -48.8010 -1123.3179 0.0000 37548.9060 0.0000 48261.6190 0.0000 48261.6190 48261.6190 0.0000 LINE MINIMIZER BRACKET: DX 1.8001e-06 7.65534e-06 DU -0.000234926 0.00337928 DUDX -204.471 0.834354 874.228 LINE MINIMIZER REDUCING GRADIENT FROM 13718 TO 13.718 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 1891.0331 4379.3564 4830.5421 840.2742 -48.8053 -1116.0803 0.0000 37547.6070 0.0000 48323.9273 0.0000 48323.9273 48323.9273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118373 DU 0 62.3083 DUDX -13718 -13718 112800 PRESSURE: 1530 0 0 0 0 0 0 0 0 0 GPRESSURE: 1530 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1530 1898.9066 4381.0592 4770.6096 833.0710 -48.8015 -1122.7963 0.0000 37548.7713 0.0000 48260.8200 0.0000 48260.8200 48260.8200 0.0000 LINE MINIMIZER BRACKET: DX 0.000122359 0.00106137 DU -0.799004 63.1073 DUDX -13718 654.822 112800 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 1899.0654 4381.1116 4770.4926 833.0187 -48.8015 -1122.8508 0.0000 37548.7848 0.0000 48260.8207 0.0000 48260.8207 48260.8207 0.0000 LINE MINIMIZER BRACKET: DX 1.22359e-05 0.00106137 DU -0.000733271 63.1073 DUDX -781.3 654.822 112800 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 1898.9792 4381.0831 4770.5543 833.0470 -48.8015 -1122.8213 0.0000 37548.7774 0.0000 48260.8181 0.0000 48260.8181 48260.8181 0.0000 LINE MINIMIZER BRACKET: DX 6.63092e-06 5.60501e-06 DU -0.00261162 0.00187835 DUDX -781.3 -2.96905 654.822 LINE MINIMIZER REDUCING GRADIENT FROM 20659.5 TO 20.6595 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 1893.5149 4376.2381 4809.6575 839.3105 -48.7805 -1111.0943 0.0000 37547.4282 0.0000 48306.2743 0.0000 48306.2743 48306.2743 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000775206 DU 0 45.4562 DUDX -20659.5 -20659.5 134531 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 1897.4689 4380.0652 4770.4366 833.5684 -48.7989 -1121.5381 0.0000 37548.6013 0.0000 48259.8034 0.0000 48259.8034 48259.8034 0.0000 LINE MINIMIZER BRACKET: DX 0.000100984 0.000674223 DU -1.01471 46.4709 DUDX -20659.5 538.634 134531 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 1897.6092 4380.1618 4770.3753 833.5122 -48.7992 -1121.6697 0.0000 37548.6187 0.0000 48259.8085 0.0000 48259.8085 48259.8085 0.0000 LINE MINIMIZER BRACKET: DX 1.00984e-05 0.000674223 DU -0.00506473 46.4709 DUDX -1575.13 538.634 134531 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 1897.5050 4380.0901 4770.4192 833.5538 -48.7990 -1121.5722 0.0000 37548.6057 0.0000 48259.8026 0.0000 48259.8026 48259.8026 0.0000 LINE MINIMIZER BRACKET: DX 7.48373e-06 2.61462e-06 DU -0.00589938 0.000834652 DUDX -1575.13 -8.49714 538.634 LINE MINIMIZER REDUCING GRADIENT FROM 12451.1 TO 12.4511 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 1895.4854 4375.7158 4816.5703 841.2488 -48.7646 -1123.8755 0.0000 37547.2071 0.0000 48303.5873 0.0000 48303.5873 48303.5873 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00125264 DU 0 43.7847 DUDX -12451.1 -12451.1 79162.6 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 1896.5988 4379.1538 4771.2280 834.2700 -48.7945 -1122.0522 0.0000 37548.4215 0.0000 48258.8253 0.0000 48258.8253 48258.8253 0.0000 LINE MINIMIZER BRACKET: DX 0.000164505 0.00108814 DU -0.977291 44.762 DUDX -12451.1 539.943 79162.6 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 1896.6807 4379.2426 4771.0712 834.1942 -48.7950 -1122.0066 0.0000 37548.4399 0.0000 48258.8271 0.0000 48258.8271 48258.8271 0.0000 LINE MINIMIZER BRACKET: DX 1.64505e-05 0.00108814 DU -0.00179019 44.762 DUDX -750.994 539.943 79162.6 PRESSURE: 1540 0 0 0 0 0 0 0 0 0 GPRESSURE: 1540 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1540 1896.6326 4379.1906 4771.1607 834.2384 -48.7947 -1122.0333 0.0000 37548.4291 0.0000 48258.8234 0.0000 48258.8234 48258.8234 0.0000 LINE MINIMIZER BRACKET: DX 9.60491e-06 6.84554e-06 DU -0.00366101 0.00187082 DUDX -750.994 2.98235 539.943 LINE MINIMIZER REDUCING GRADIENT FROM 20825.5 TO 20.8255 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 1905.8742 4375.1371 4832.5828 839.2321 -48.7417 -1127.5075 0.0000 37546.9752 0.0000 48323.5523 0.0000 48323.5523 48323.5523 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000822567 DU 0 64.7289 DUDX -20825.5 -20825.5 167102 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 1897.1140 4378.5620 4771.1915 834.4408 -48.7893 -1122.7961 0.0000 37548.2765 0.0000 48257.9995 0.0000 48257.9995 48257.9995 0.0000 LINE MINIMIZER BRACKET: DX 8.60675e-05 0.000736499 DU -0.823889 65.5528 DUDX -20825.5 1626.72 167102 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 1897.0608 4378.6228 4771.1143 834.4170 -48.7898 -1122.7218 0.0000 37548.2918 0.0000 48257.9951 0.0000 48257.9951 48257.9951 0.0000 LINE MINIMIZER BRACKET: DX 7.74607e-05 8.60675e-06 DU -0.828339 0.00444978 DUDX -20825.5 -603.474 1626.72 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 1897.0750 4378.6064 4771.1335 834.4233 -48.7897 -1122.7419 0.0000 37548.2876 0.0000 48257.9944 0.0000 48257.9944 48257.9944 0.0000 LINE MINIMIZER BRACKET: DX 2.31772e-06 6.28902e-06 DU -0.000713865 0.00516364 DUDX -603.474 -2.52033 1626.72 LINE MINIMIZER REDUCING GRADIENT FROM 15069.3 TO 15.0693 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 1913.4974 4373.0241 4807.2024 842.1837 -48.7850 -1136.2306 0.0000 37546.7971 0.0000 48297.6890 0.0000 48297.6890 48297.6890 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111758 DU 0 39.6947 DUDX -15069.3 -15069.3 82922.4 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 1898.7285 4377.4199 4771.0947 835.2773 -48.7891 -1125.0006 0.0000 37548.0650 0.0000 48256.7956 0.0000 48256.7956 48256.7956 0.0000 LINE MINIMIZER BRACKET: DX 0.000166454 0.000951122 DU -1.19874 40.8934 DUDX -15069.3 620.039 82922.4 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 1898.5507 4377.5331 4771.0082 835.1869 -48.7891 -1124.7787 0.0000 37548.0872 0.0000 48256.7982 0.0000 48256.7982 48256.7982 0.0000 LINE MINIMIZER BRACKET: DX 1.66454e-05 0.000951122 DU -0.00256934 40.8934 DUDX -936.309 620.039 82922.4 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 1898.6570 4377.4651 4771.0576 835.2409 -48.7891 -1124.9119 0.0000 37548.0739 0.0000 48256.7935 0.0000 48256.7935 48256.7935 0.0000 LINE MINIMIZER BRACKET: DX 9.98163e-06 6.66376e-06 DU -0.00466119 0.00209185 DUDX -936.309 -2.6698 620.039 LINE MINIMIZER REDUCING GRADIENT FROM 18921.2 TO 18.9212 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 1912.8561 4377.3763 4828.3648 836.1512 -48.7800 -1138.9105 0.0000 37546.5850 0.0000 48313.6430 0.0000 48313.6430 48313.6430 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000882258 DU 0 56.8495 DUDX -18921.2 -18921.2 141742 PRESSURE: 1550 0 0 0 0 0 0 0 0 0 GPRESSURE: 1550 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1550 1899.5718 4377.2453 4771.6185 835.0639 -48.7881 -1126.7279 0.0000 37547.9043 0.0000 48255.8877 0.0000 48255.8877 48255.8877 0.0000 LINE MINIMIZER BRACKET: DX 0.000100131 0.000782127 DU -0.90587 57.7553 DUDX -18921.2 818.212 141742 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 1899.4723 4377.2649 4771.4898 835.0783 -48.7882 -1126.5490 0.0000 37547.9212 0.0000 48255.8893 0.0000 48255.8893 48255.8893 0.0000 LINE MINIMIZER BRACKET: DX 1.00131e-05 0.000782127 DU -0.00166032 57.7553 DUDX -1151.91 818.212 141742 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 1899.5302 4377.2534 4771.5630 835.0698 -48.7881 -1126.6536 0.0000 37547.9113 0.0000 48255.8859 0.0000 48255.8859 48255.8859 0.0000 LINE MINIMIZER BRACKET: DX 5.85019e-06 4.16292e-06 DU -0.00337682 0.0017165 DUDX -1151.91 -0.696504 818.212 LINE MINIMIZER REDUCING GRADIENT FROM 18593.5 TO 18.5935 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 1902.0199 4378.8988 4822.4487 838.0905 -48.8118 -1137.5870 0.0000 37546.4466 0.0000 48301.5059 0.0000 48301.5059 48301.5059 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000892982 DU 0 45.6199 DUDX -18593.5 -18593.5 118898 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 1899.1200 4377.2401 4772.5861 835.1960 -48.7914 -1128.2841 0.0000 37547.7154 0.0000 48254.7822 0.0000 48254.7822 48254.7822 0.0000 LINE MINIMIZER BRACKET: DX 0.000119141 0.000773841 DU -1.10379 46.7237 DUDX -18593.5 82.0378 118898 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 1899.1508 4377.2382 4772.4033 835.1795 -48.7911 -1128.1234 0.0000 37547.7350 0.0000 48254.7923 0.0000 48254.7923 48254.7923 0.0000 LINE MINIMIZER BRACKET: DX 1.19141e-05 0.000773841 DU -0.0101741 46.7237 DUDX -1790.3 82.0378 118898 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 1899.1230 4377.2399 4772.5670 835.1943 -48.7913 -1128.2680 0.0000 37547.7173 0.0000 48254.7821 0.0000 48254.7821 48254.7821 0.0000 LINE MINIMIZER BRACKET: DX 1.07227e-05 1.19141e-06 DU -0.010201 2.6859e-05 DUDX -1790.3 -105.233 82.0378 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 1899.1218 4377.2400 4772.5748 835.1950 -48.7914 -1128.2746 0.0000 37547.7165 0.0000 48254.7821 0.0000 48254.7821 48254.7821 0.0000 LINE MINIMIZER BRACKET: DX 4.90604e-07 7.00806e-07 DU -6.45796e-05 9.14387e-05 DUDX -105.233 -28.1191 82.0378 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 1899.1216 4377.2400 4772.5759 835.1951 -48.7914 -1128.2756 0.0000 37547.7164 0.0000 48254.7821 0.0000 48254.7821 48254.7821 0.0000 LINE MINIMIZER BRACKET: DX 4.90604e-07 7.00806e-08 DU -6.45796e-05 8.50741e-06 DUDX -105.233 -28.1191 -17.1036 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 1899.1218 4377.2400 4772.5748 835.1950 -48.7914 -1128.2746 0.0000 37547.7165 0.0000 48254.7821 0.0000 48254.7821 48254.7821 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17780.6 TO 17.7806 PRESSURE: 1560 0 0 0 0 0 0 0 0 0 GPRESSURE: 1560 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1560 1897.4000 4375.5826 4797.8365 840.4899 -48.8060 -1119.8286 0.0000 37546.2269 0.0000 48288.9014 0.0000 48288.9014 48288.9014 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000933981 DU 0 34.1193 DUDX -17780.6 -17780.6 90339.3 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 1898.2489 4376.8028 4770.9433 835.7617 -48.7939 -1127.0178 0.0000 37547.4719 0.0000 48253.4169 0.0000 48253.4169 48253.4169 0.0000 LINE MINIMIZER BRACKET: DX 0.000152884 0.000781097 DU -1.36518 35.4845 DUDX -17780.6 -42.9735 90339.3 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 1897.8920 4376.6047 4770.9822 836.0959 -48.7951 -1126.3568 0.0000 37547.3470 0.0000 48253.7697 0.0000 48253.7697 48253.7697 0.0000 LINE MINIMIZER BRACKET: DX 0.000152884 7.81097e-05 DU -1.36518 0.352855 DUDX -17780.6 -42.9735 9085.05 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 1898.2105 4376.7822 4770.9205 835.7937 -48.7940 -1126.9523 0.0000 37547.4594 0.0000 48253.4201 0.0000 48253.4201 48253.4201 0.0000 LINE MINIMIZER BRACKET: DX 0.000152884 7.81097e-06 DU -1.36518 0.00319989 DUDX -17780.6 -42.9735 868.389 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 1898.2450 4376.8007 4770.9408 835.7649 -48.7939 -1127.0113 0.0000 37547.4706 0.0000 48253.4168 0.0000 48253.4168 48253.4168 0.0000 LINE MINIMIZER BRACKET: DX 7.81097e-07 7.02988e-06 DU -5.20367e-05 0.00325193 DUDX -42.9735 48.1456 868.389 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 1898.2459 4376.8012 4770.9413 835.7642 -48.7939 -1127.0127 0.0000 37547.4709 0.0000 48253.4169 0.0000 48253.4169 48253.4169 0.0000 LINE MINIMIZER BRACKET: DX 1.6384e-07 7.02988e-06 DU -2.0832e-05 0.00325193 DUDX 29.0324 48.1456 868.389 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 1898.2450 4376.8007 4770.9408 835.7649 -48.7939 -1127.0113 0.0000 37547.4706 0.0000 48253.4168 0.0000 48253.4168 48253.4168 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 29740.5 TO 29.7405 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 1890.1379 4370.0949 4811.6846 845.1187 -48.8229 -1116.8925 0.0000 37545.9891 0.0000 48297.3099 0.0000 48297.3099 48297.3099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000623744 DU 0 43.8931 DUDX -29740.5 -29740.5 163015 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 1896.7062 4375.7566 4769.9962 836.8296 -48.7983 -1125.6660 0.0000 37547.2497 0.0000 48252.0740 0.0000 48252.0740 48252.0740 0.0000 LINE MINIMIZER BRACKET: DX 9.26497e-05 0.000531095 DU -1.34283 45.2359 DUDX -29740.5 792.35 163015 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 1896.8549 4375.8603 4769.9769 836.7178 -48.7978 -1125.8030 0.0000 37547.2719 0.0000 48252.0809 0.0000 48252.0809 48252.0809 0.0000 LINE MINIMIZER BRACKET: DX 9.26497e-06 0.000531095 DU -0.00689785 45.2359 DUDX -2268.91 792.35 163015 PRESSURE: 1570 0 0 0 0 0 0 0 0 0 GPRESSURE: 1570 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1570 1896.7444 4375.7833 4769.9888 836.8007 -48.7982 -1125.7014 0.0000 37547.2555 0.0000 48252.0732 0.0000 48252.0732 48252.0732 0.0000 LINE MINIMIZER BRACKET: DX 6.87662e-06 2.38835e-06 DU -0.00773177 0.000833928 DUDX -2268.91 3.1523 792.35 LINE MINIMIZER REDUCING GRADIENT FROM 28864.2 TO 28.8642 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 1887.8823 4368.8503 4783.0970 837.3978 -48.7958 -1120.3528 0.0000 37545.7704 0.0000 48253.8492 0.0000 48253.8492 48253.8492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000646572 DU 0 1.77601 DUDX -28864.2 -28864.2 34437.4 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 1892.1838 4372.4293 4771.9873 836.8755 -48.7973 -1123.4603 0.0000 37546.5761 0.0000 48247.7944 0.0000 48247.7944 48247.7944 0.0000 LINE MINIMIZER BRACKET: DX 0.000295194 0.000351377 DU -4.27873 6.05474 DUDX -28864.2 -35.9041 34437.4 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 1891.6983 4372.0512 4772.6712 836.9064 -48.7972 -1123.1714 0.0000 37546.4952 0.0000 48247.8537 0.0000 48247.8537 48247.8537 0.0000 LINE MINIMIZER BRACKET: DX 0.000295194 3.51377e-05 DU -4.27873 0.0593001 DUDX -28864.2 -35.9041 3421.08 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 1892.1347 4372.3913 4772.0514 836.8784 -48.7973 -1123.4316 0.0000 37546.5680 0.0000 48247.7949 0.0000 48247.7949 48247.7949 0.0000 LINE MINIMIZER BRACKET: DX 0.000295194 3.51377e-06 DU -4.27873 0.000444669 DUDX -28864.2 -35.9041 309.715 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 1892.1783 4372.4251 4771.9943 836.8759 -48.7973 -1123.4572 0.0000 37546.5752 0.0000 48247.7944 0.0000 48247.7944 48247.7944 0.0000 LINE MINIMIZER BRACKET: DX 3.8829e-07 3.12548e-06 DU -7.99565e-05 0.000524626 DUDX -35.9041 2.28748 309.715 LINE MINIMIZER REDUCING GRADIENT FROM 110337 TO 110.337 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 1890.4178 4360.8399 4909.3118 846.7357 -48.8220 -1126.0783 0.0000 37545.0937 0.0000 48377.4986 0.0000 48377.4986 48377.4986 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000433709 DU 0 129.704 DUDX -110337 -110337 567643 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 1891.5739 4370.9954 4771.8326 837.4546 -48.8007 -1124.1193 0.0000 37546.3745 0.0000 48245.3111 0.0000 48245.3111 48245.3111 0.0000 LINE MINIMIZER BRACKET: DX 5.8445e-05 0.000375264 DU -2.48329 132.188 DUDX -110337 24923.5 567643 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 1891.6773 4371.2645 4771.3011 837.3250 -48.8000 -1124.0041 0.0000 37546.4116 0.0000 48245.1754 0.0000 48245.1754 48245.1754 0.0000 LINE MINIMIZER BRACKET: DX 4.7641e-05 1.0804e-05 DU -2.61898 0.135685 DUDX -110337 173.594 24923.5 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 1891.7241 4371.3825 4771.1471 837.2711 -48.7998 -1123.9523 0.0000 37546.4279 0.0000 48245.2006 0.0000 48245.2006 48245.2006 0.0000 LINE MINIMIZER BRACKET: DX 4.7641e-06 1.0804e-05 DU -0.0252099 0.135685 DUDX -10795.2 173.594 24923.5 PRESSURE: 1580 0 0 0 0 0 0 0 0 0 GPRESSURE: 1580 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1580 1891.6819 4371.2763 4771.2835 837.3195 -48.8000 -1123.9990 0.0000 37546.4132 0.0000 48245.1755 0.0000 48245.1755 48245.1755 0.0000 LINE MINIMIZER BRACKET: DX 4.7641e-07 1.0804e-05 DU -0.00016401 0.135685 DUDX -921.897 173.594 24923.5 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 1891.6781 4371.2665 4771.2981 837.3241 -48.8000 -1124.0032 0.0000 37546.4118 0.0000 48245.1753 0.0000 48245.1753 48245.1753 0.0000 LINE MINIMIZER BRACKET: DX 3.9656e-07 7.98502e-08 DU -0.000199221 3.52108e-05 DUDX -921.897 -9.9973 173.594 LINE MINIMIZER REDUCING GRADIENT FROM 24532 TO 24.532 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 1946.0044 4363.6964 5027.3453 844.8417 -48.7659 -1148.8448 0.0000 37544.8804 0.0000 48529.1575 0.0000 48529.1575 48529.1575 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00193801 DU 0 283.982 DUDX -24532 -24532 280425 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 1895.4592 4370.2315 4771.6202 836.7623 -48.7966 -1127.2568 0.0000 37546.2575 0.0000 48244.2772 0.0000 48244.2772 48244.2772 0.0000 LINE MINIMIZER BRACKET: DX 0.000193801 0.00174421 DU -0.898158 284.88 DUDX -24532 15109.1 280425 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 1893.9689 4370.6220 4770.6983 836.9382 -48.7979 -1126.0320 0.0000 37546.3165 0.0000 48243.7139 0.0000 48243.7139 48243.7139 0.0000 LINE MINIMIZER BRACKET: DX 0.000119646 7.41547e-05 DU -1.46147 0.563316 DUDX -24532 54.4668 15109.1 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 1893.7335 4370.6857 4770.6418 836.9711 -48.7981 -1125.8321 0.0000 37546.3260 0.0000 48243.7278 0.0000 48243.7278 48243.7278 0.0000 LINE MINIMIZER BRACKET: DX 1.19646e-05 7.41547e-05 DU -0.0139467 0.563316 DUDX -2389.94 54.4668 15109.1 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 1893.9453 4370.6284 4770.6915 836.9414 -48.7980 -1126.0121 0.0000 37546.3175 0.0000 48243.7140 0.0000 48243.7140 48243.7140 0.0000 LINE MINIMIZER BRACKET: DX 1.19646e-06 7.41547e-05 DU -0.000118394 0.563316 DUDX -189.801 54.4668 15109.1 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 1893.9647 4370.6231 4770.6970 836.9388 -48.7979 -1126.0285 0.0000 37546.3167 0.0000 48243.7139 0.0000 48243.7139 48243.7139 0.0000 LINE MINIMIZER BRACKET: DX 2.12382e-07 7.41547e-05 DU -6.53206e-07 0.563316 DUDX 11.11 54.4668 15109.1 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 1893.9689 4370.6220 4770.6983 836.9382 -48.7979 -1126.0320 0.0000 37546.3165 0.0000 48243.7139 0.0000 48243.7139 48243.7139 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 28257.2 TO 28.2572 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 1968.0112 4363.3866 4971.7542 847.4702 -48.8017 -1169.5326 0.0000 37544.8788 0.0000 48477.1666 0.0000 48477.1666 48477.1666 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016166 DU 0 233.453 DUDX -28257.2 -28257.2 262052 PRESSURE: 1590 0 0 0 0 0 0 0 0 0 GPRESSURE: 1590 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1590 1898.1519 4369.1165 4772.3282 837.1367 -48.7983 -1131.3552 0.0000 37546.1718 0.0000 48242.7516 0.0000 48242.7516 48242.7516 0.0000 LINE MINIMIZER BRACKET: DX 0.00016166 0.00145494 DU -0.962251 234.415 DUDX -28257.2 16042.2 262052 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 1896.5436 4369.6484 4771.0608 837.0349 -48.7982 -1129.4400 0.0000 37546.2245 0.0000 48242.2740 0.0000 48242.2740 48242.2740 0.0000 LINE MINIMIZER BRACKET: DX 0.000102705 5.89553e-05 DU -1.43986 0.477608 DUDX -28257.2 108.962 16042.2 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 1896.2731 4369.7431 4770.9183 837.0205 -48.7981 -1129.1033 0.0000 37546.2337 0.0000 48242.2873 0.0000 48242.2873 48242.2873 0.0000 LINE MINIMIZER BRACKET: DX 1.02705e-05 5.89553e-05 DU -0.0132894 0.477608 DUDX -2695.93 108.962 16042.2 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 1896.5164 4369.6579 4771.0455 837.0334 -48.7981 -1129.4064 0.0000 37546.2254 0.0000 48242.2740 0.0000 48242.2740 48242.2740 0.0000 LINE MINIMIZER BRACKET: DX 1.02705e-06 5.89553e-05 DU -1.92113e-05 0.477608 DUDX -171.163 108.962 16042.2 LINE MINIMIZER REDUCING GRADIENT FROM 24618.9 TO 24.6189 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 1966.8546 4364.7099 4984.1550 843.2660 -48.7526 -1155.6559 0.0000 37544.8506 0.0000 48499.4277 0.0000 48499.4277 48499.4277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00179322 DU 0 257.154 DUDX -24618.9 -24618.9 280418 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 1900.0053 4368.2567 4772.1957 836.5518 -48.7936 -1133.0097 0.0000 37546.0869 0.0000 48241.2930 0.0000 48241.2930 48241.2930 0.0000 LINE MINIMIZER BRACKET: DX 0.000179322 0.0016139 DU -0.981012 258.135 DUDX -24618.9 13533.7 280418 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 1898.6726 4368.7339 4771.1715 836.6917 -48.7952 -1131.7520 0.0000 37546.1362 0.0000 48240.8586 0.0000 48240.8586 48240.8586 0.0000 LINE MINIMIZER BRACKET: DX 0.000115471 6.3851e-05 DU -1.41539 0.434375 DUDX -24618.9 51.0125 13533.7 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 1898.4422 4368.8228 4771.0584 836.7207 -48.7955 -1131.5216 0.0000 37546.1451 0.0000 48240.8722 0.0000 48240.8722 48240.8722 0.0000 LINE MINIMIZER BRACKET: DX 1.15471e-05 6.3851e-05 DU -0.0135573 0.434375 DUDX -2400.95 51.0125 13533.7 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 1898.6494 4368.7427 4771.1592 836.6946 -48.7953 -1131.7290 0.0000 37546.1371 0.0000 48240.8587 0.0000 48240.8587 48240.8587 0.0000 LINE MINIMIZER BRACKET: DX 1.15471e-06 6.3851e-05 DU -9.62919e-05 0.434375 DUDX -194.009 51.0125 13533.7 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 1898.6682 4368.7356 4771.1691 836.6923 -48.7952 -1131.7476 0.0000 37546.1363 0.0000 48240.8586 0.0000 48240.8586 48240.8586 0.0000 LINE MINIMIZER BRACKET: DX 9.35578e-07 2.19136e-07 DU -0.000142226 4.59343e-05 DUDX -194.009 4.51665 51.0125 LINE MINIMIZER REDUCING GRADIENT FROM 21653.9 TO 21.6539 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1600 1927.5169 4357.1501 4988.7806 857.2455 -48.8441 -1122.6873 0.0000 37544.8837 0.0000 48504.0455 0.0000 48504.0455 48504.0455 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001872 DU 0 263.187 DUDX -21653.9 -21653.9 250161 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 1898.6763 4366.7658 4771.7616 837.7365 -48.8001 -1131.4832 0.0000 37546.0101 0.0000 48240.6671 0.0000 48240.6671 48240.6671 0.0000 LINE MINIMIZER BRACKET: DX 0.0001872 0.0016848 DU -0.191479 263.378 DUDX -21653.9 19430.9 250161 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 1898.5927 4367.6821 4770.6741 837.2040 -48.7978 -1131.6265 0.0000 37546.0700 0.0000 48239.7987 0.0000 48239.7987 48239.7987 0.0000 LINE MINIMIZER BRACKET: DX 9.8281e-05 8.89195e-05 DU -1.05993 0.868448 DUDX -21653.9 49.4098 19430.9 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 1898.5923 4367.7855 4770.6430 837.1492 -48.7975 -1131.6404 0.0000 37546.0766 0.0000 48239.8088 0.0000 48239.8088 48239.8088 0.0000 LINE MINIMIZER BRACKET: DX 9.8281e-06 8.89195e-05 DU -0.0100908 0.868448 DUDX -2110.51 49.4098 19430.9 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 1898.5925 4367.6924 4770.6702 837.1985 -48.7978 -1131.6279 0.0000 37546.0707 0.0000 48239.7987 0.0000 48239.7987 48239.7987 0.0000 LINE MINIMIZER BRACKET: DX 9.8281e-07 8.89195e-05 DU -3.86756e-05 0.868448 DUDX -166.449 49.4098 19430.9 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 1898.5926 4367.6849 4770.6730 837.2025 -48.7978 -1131.6269 0.0000 37546.0702 0.0000 48239.7987 0.0000 48239.7987 48239.7987 0.0000 LINE MINIMIZER BRACKET: DX 7.09266e-07 2.73544e-07 DU -3.89282e-05 2.52585e-07 DUDX -166.449 -10.6669 49.4098 LINE MINIMIZER REDUCING GRADIENT FROM 17895.3 TO 17.8953 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 1890.9218 4360.9397 5053.1835 852.7277 -48.8414 -1071.4789 0.0000 37544.8000 0.0000 48582.2524 0.0000 48582.2524 48582.2524 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00222061 DU 0 342.454 DUDX -17895.3 -17895.3 296080 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 1895.6116 4366.2124 4770.2699 837.3036 -48.8021 -1126.5608 0.0000 37545.9421 0.0000 48239.9766 0.0000 48239.9766 48239.9766 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000222061 DU 0 0.177936 DUDX -17895.3 -17895.3 19542.8 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 1897.1041 4366.9588 4769.5937 837.2082 -48.7999 -1129.2277 0.0000 37546.0089 0.0000 48238.8461 0.0000 48238.8461 48238.8461 0.0000 LINE MINIMIZER BRACKET: DX 0.000106272 0.000115789 DU -0.952578 1.13051 DUDX -17895.3 -12.9562 19542.8 LINE MINIMIZER REDUCING GRADIENT FROM 14857.5 TO 14.8575 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 1858.0172 4365.0125 4992.7944 846.8891 -48.9148 -1065.6281 0.0000 37544.8608 0.0000 48493.0311 0.0000 48493.0311 48493.0311 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00243358 DU 0 254.185 DUDX -14857.5 -14857.5 191506 PRESSURE: 1610 0 0 0 0 0 0 0 0 0 GPRESSURE: 1610 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1610 1891.2516 4366.0302 4771.3615 837.1328 -48.8114 -1124.3046 0.0000 37545.8930 0.0000 48238.5530 0.0000 48238.5530 48238.5530 0.0000 LINE MINIMIZER BRACKET: DX 0.000243358 0.00219022 DU -0.293074 254.478 DUDX -14857.5 12545.9 191506 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 1893.8678 4366.4346 4769.8714 837.1336 -48.8061 -1126.5883 0.0000 37545.9458 0.0000 48237.8588 0.0000 48237.8588 48237.8588 0.0000 LINE MINIMIZER BRACKET: DX 0.000132336 0.000111022 DU -0.987323 0.694248 DUDX -14857.5 -26.4944 12545.9 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 1893.6021 4366.3927 4769.9686 837.1310 -48.8066 -1126.3628 0.0000 37545.9405 0.0000 48237.8654 0.0000 48237.8654 48237.8654 0.0000 LINE MINIMIZER BRACKET: DX 0.000132336 1.11022e-05 DU -0.987323 0.00662916 DUDX -14857.5 -26.4944 1226.77 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 1893.8412 4366.4304 4769.8806 837.1333 -48.8062 -1126.5658 0.0000 37545.9453 0.0000 48237.8588 0.0000 48237.8588 48237.8588 0.0000 LINE MINIMIZER BRACKET: DX 0.000132336 1.11022e-06 DU -0.987323 3.75416e-05 DUDX -14857.5 -26.4944 98.7821 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 1893.8620 4366.4337 4769.8734 837.1335 -48.8061 -1126.5834 0.0000 37545.9457 0.0000 48237.8588 0.0000 48237.8588 48237.8588 0.0000 LINE MINIMIZER BRACKET: DX 2.43866e-07 8.66353e-07 DU -1.57783e-05 5.33199e-05 DUDX -26.4944 1.0223 98.7821 LINE MINIMIZER REDUCING GRADIENT FROM 22554.7 TO 22.5547 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 1871.7373 4374.5975 4970.4863 836.7150 -48.8806 -1077.1757 0.0000 37544.7100 0.0000 48472.1898 0.0000 48472.1898 48472.1898 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016193 DU 0 234.331 DUDX -22554.7 -22554.7 304218 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 1889.6431 4366.3137 4770.5987 836.0306 -48.8137 -1122.7240 0.0000 37545.8210 0.0000 48236.8695 0.0000 48236.8695 48236.8695 0.0000 LINE MINIMIZER BRACKET: DX 0.00016193 0.00145737 DU -0.989225 235.32 DUDX -22554.7 10500.3 304218 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 1890.9280 4366.3285 4769.9107 836.3547 -48.8113 -1123.9686 0.0000 37545.8605 0.0000 48236.6025 0.0000 48236.6025 48236.6025 0.0000 LINE MINIMIZER BRACKET: DX 0.000110744 5.11854e-05 DU -1.2562 0.266978 DUDX -22554.7 -50.9167 10500.3 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 1890.7975 4366.3261 4769.9602 836.3213 -48.8115 -1123.8452 0.0000 37545.8565 0.0000 48236.6049 0.0000 48236.6049 48236.6049 0.0000 LINE MINIMIZER BRACKET: DX 0.000110744 5.11854e-06 DU -1.2562 0.0023446 DUDX -22554.7 -50.9167 1000.43 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 1890.9149 4366.3283 4769.9154 836.3514 -48.8113 -1123.9563 0.0000 37545.8600 0.0000 48236.6025 0.0000 48236.6025 48236.6025 0.0000 LINE MINIMIZER BRACKET: DX 5.11854e-07 4.60669e-06 DU -8.56245e-05 0.00243022 DUDX -50.9167 54.1782 1000.43 PRESSURE: 1620 0 0 0 0 0 0 0 0 0 GPRESSURE: 1620 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1620 1890.9165 4366.3283 4769.9148 836.3518 -48.8113 -1123.9578 0.0000 37545.8601 0.0000 48236.6025 0.0000 48236.6025 48236.6025 0.0000 LINE MINIMIZER BRACKET: DX 6.26099e-08 4.60669e-06 DU -4.32947e-05 0.00243022 DUDX 41.3226 54.1782 1000.43 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 1890.9149 4366.3283 4769.9154 836.3514 -48.8113 -1123.9563 0.0000 37545.8600 0.0000 48236.6025 0.0000 48236.6025 48236.6025 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 17041.5 TO 17.0415 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 1905.7020 4371.7924 4953.6382 847.6454 -48.9212 -1125.5593 0.0000 37544.5961 0.0000 48448.8936 0.0000 48448.8936 48448.8936 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00191886 DU 0 212.291 DUDX -17041.5 -17041.5 203289 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 1891.0654 4366.3419 4769.9909 836.6177 -48.8223 -1124.7607 0.0000 37545.7326 0.0000 48236.1656 0.0000 48236.1656 48236.1656 0.0000 LINE MINIMIZER BRACKET: DX 0.000191886 0.00172698 DU -0.436896 212.728 DUDX -17041.5 12547.6 203289 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 1890.9656 4366.3228 4769.3602 836.4774 -48.8177 -1124.4379 0.0000 37545.7865 0.0000 48235.6569 0.0000 48235.6569 48235.6569 0.0000 LINE MINIMIZER BRACKET: DX 0.000110679 8.12075e-05 DU -0.945552 0.508656 DUDX -17041.5 -16.609 12547.6 LINE MINIMIZER REDUCING GRADIENT FROM 21246.4 TO 21.2464 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 1935.6565 4379.3868 4872.8255 838.6943 -48.8710 -1154.6343 0.0000 37544.4626 0.0000 48367.5204 0.0000 48367.5204 48367.5204 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142617 DU 0 131.864 DUDX -21246.4 -21246.4 198762 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 1894.2390 4367.0015 4768.0974 836.0315 -48.8231 -1127.9025 0.0000 37545.6533 0.0000 48234.2971 0.0000 48234.2971 48234.2971 0.0000 LINE MINIMIZER BRACKET: DX 0.000142617 0.00128355 DU -1.3598 133.223 DUDX -21246.4 2201.39 198762 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 1893.8996 4366.9273 4768.1026 836.0694 -48.8225 -1127.5606 0.0000 37545.6667 0.0000 48234.2826 0.0000 48234.2826 48234.2826 0.0000 LINE MINIMIZER BRACKET: DX 0.000128355 1.42617e-05 DU -1.37433 0.0145311 DUDX -21246.4 -148.465 2201.39 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 1893.9334 4366.9347 4768.1009 836.0656 -48.8226 -1127.5948 0.0000 37545.6653 0.0000 48234.2825 0.0000 48234.2825 48234.2825 0.0000 LINE MINIMIZER BRACKET: DX 1.42617e-06 1.28355e-05 DU -0.000109948 0.014641 DUDX -148.465 86.5006 2201.39 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 1893.9245 4366.9327 4768.1013 836.0666 -48.8226 -1127.5857 0.0000 37545.6657 0.0000 48234.2824 0.0000 48234.2824 48234.2824 0.0000 LINE MINIMIZER BRACKET: DX 1.04912e-06 3.77045e-07 DU -0.000151898 4.19503e-05 DUDX -148.465 24.3806 86.5006 PRESSURE: 1630 0 0 0 0 0 0 0 0 0 GPRESSURE: 1630 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1630 1893.9220 4366.9322 4768.1015 836.0669 -48.8226 -1127.5832 0.0000 37545.6658 0.0000 48234.2825 0.0000 48234.2825 48234.2825 0.0000 LINE MINIMIZER BRACKET: DX 1.04912e-07 3.77045e-07 DU -3.03295e-05 4.19503e-05 DUDX 7.096 24.3806 86.5006 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 1893.9245 4366.9327 4768.1013 836.0666 -48.8226 -1127.5857 0.0000 37545.6657 0.0000 48234.2824 0.0000 48234.2824 48234.2824 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 23598.5 TO 23.5985 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 1931.0316 4378.2673 4874.0065 838.0874 -48.8997 -1168.6263 0.0000 37544.3431 0.0000 48348.2099 0.0000 48348.2099 48348.2099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120953 DU 0 113.927 DUDX -23598.5 -23598.5 190331 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 1896.6170 4367.5840 4768.5860 835.7845 -48.8303 -1132.2440 0.0000 37545.5324 0.0000 48233.0296 0.0000 48233.0296 48233.0296 0.0000 LINE MINIMIZER BRACKET: DX 0.000121161 0.00108837 DU -1.25283 115.18 DUDX -23598.5 2865.53 190331 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 1896.3138 4367.5083 4768.4066 835.8092 -48.8295 -1131.7446 0.0000 37545.5468 0.0000 48233.0107 0.0000 48233.0107 48233.0107 0.0000 LINE MINIMIZER BRACKET: DX 0.000108016 1.31455e-05 DU -1.27175 0.0189163 DUDX -23598.5 11.7084 2865.53 LINE MINIMIZER REDUCING GRADIENT FROM 22727.2 TO 22.7272 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 1918.1554 4377.2774 4870.1983 833.1593 -48.8714 -1149.8758 0.0000 37544.1909 0.0000 48344.2342 0.0000 48344.2342 48344.2342 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119274 DU 0 111.223 DUDX -22727.2 -22727.2 193583 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 1897.6564 4368.0452 4768.6123 834.9867 -48.8337 -1134.0490 0.0000 37545.4106 0.0000 48231.8285 0.0000 48231.8285 48231.8285 0.0000 LINE MINIMIZER BRACKET: DX 0.000119274 0.00107346 DU -1.18222 112.406 DUDX -22727.2 2824.64 193583 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 1897.4983 4367.9811 4768.4655 835.0713 -48.8333 -1133.7988 0.0000 37545.4257 0.0000 48231.8097 0.0000 48231.8097 48231.8097 0.0000 LINE MINIMIZER BRACKET: DX 0.000106048 1.3226e-05 DU -1.20099 0.018767 DUDX -22727.2 16.1389 2824.64 LINE MINIMIZER REDUCING GRADIENT FROM 21338.2 TO 21.3382 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 1890.4504 4370.0451 4847.5361 838.3560 -48.8950 -1120.5142 0.0000 37544.0769 0.0000 48321.0553 0.0000 48321.0553 48321.0553 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120466 DU 0 89.2456 DUDX -21338.2 -21338.2 153489 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 1895.8833 4367.8059 4768.1440 835.0411 -48.8402 -1132.7445 0.0000 37545.2743 0.0000 48230.5640 0.0000 48230.5640 48230.5640 0.0000 LINE MINIMIZER BRACKET: DX 0.000134693 0.00106997 DU -1.24571 90.4913 DUDX -21338.2 2720.75 153489 PRESSURE: 1640 0 0 0 0 0 0 0 0 0 GPRESSURE: 1640 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1640 1896.0564 4367.8210 4768.0443 835.0388 -48.8394 -1132.8697 0.0000 37545.2915 0.0000 48230.5430 0.0000 48230.5430 48230.5430 0.0000 LINE MINIMIZER BRACKET: DX 0.000119385 1.53086e-05 DU -1.26672 0.0210032 DUDX -21338.2 23.9402 2720.75 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 1896.1933 4367.8336 4767.9905 835.0380 -48.8388 -1132.9663 0.0000 37545.3049 0.0000 48230.5553 0.0000 48230.5553 48230.5553 0.0000 LINE MINIMIZER BRACKET: DX 1.19385e-05 1.53086e-05 DU -0.0122922 0.0210032 DUDX -2086.36 23.9402 2720.75 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 1896.0700 4367.8222 4768.0380 835.0387 -48.8393 -1132.8794 0.0000 37545.2928 0.0000 48230.5431 0.0000 48230.5431 48230.5431 0.0000 LINE MINIMIZER BRACKET: DX 1.19385e-06 1.53086e-05 DU -7.54199e-05 0.0210032 DUDX -186.809 23.9402 2720.75 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 1896.0583 4367.8212 4768.0434 835.0388 -48.8394 -1132.8710 0.0000 37545.2916 0.0000 48230.5429 0.0000 48230.5429 48230.5429 0.0000 LINE MINIMIZER BRACKET: DX 1.0298e-06 1.64043e-07 DU -0.000169437 9.40171e-05 DUDX -186.809 -5.01446 23.9402 LINE MINIMIZER REDUCING GRADIENT FROM 21031.9 TO 21.0319 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 1871.1006 4372.0666 4849.9039 832.9360 -48.8321 -1095.0134 0.0000 37543.9571 0.0000 48326.1188 0.0000 48326.1188 48326.1188 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116187 DU 0 95.576 DUDX -21031.9 -21031.9 169226 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 1892.8594 4367.9350 4767.4868 834.3106 -48.8386 -1129.4512 0.0000 37545.1552 0.0000 48229.4571 0.0000 48229.4571 48229.4571 0.0000 LINE MINIMIZER BRACKET: DX 0.000118287 0.00104358 DU -1.08576 96.6617 DUDX -21031.9 2571.86 169226 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 1893.2022 4367.9192 4767.4335 834.3840 -48.8387 -1129.8301 0.0000 37545.1700 0.0000 48229.4403 0.0000 48229.4403 48229.4403 0.0000 LINE MINIMIZER BRACKET: DX 0.000105342 1.29444e-05 DU -1.10263 0.0168658 DUDX -21031.9 19.6452 2571.86 LINE MINIMIZER REDUCING GRADIENT FROM 21904.5 TO 21.9045 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 1859.6945 4371.5614 4824.0679 832.0683 -48.8307 -1095.4246 0.0000 37543.8839 0.0000 48287.0208 0.0000 48287.0208 48287.0208 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106666 DU 0 57.5805 DUDX -21904.5 -21904.5 121223 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 1887.3955 4367.9879 4767.9879 833.6660 -48.8375 -1125.2918 0.0000 37544.9837 0.0000 48227.8917 0.0000 48227.8917 48227.8917 0.0000 LINE MINIMIZER BRACKET: DX 0.000153944 0.000912713 DU -1.54859 59.1291 DUDX -21904.5 1685.36 121223 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 1887.9616 4367.9743 4767.8035 833.7316 -48.8376 -1125.7520 0.0000 37545.0023 0.0000 48227.8837 0.0000 48227.8837 48227.8837 0.0000 LINE MINIMIZER BRACKET: DX 0.000138549 1.53944e-05 DU -1.55658 0.00799514 DUDX -21904.5 -645.303 1685.36 PRESSURE: 1650 0 0 0 0 0 0 0 0 0 GPRESSURE: 1650 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1650 1887.8045 4367.9779 4767.8517 833.7133 -48.8376 -1125.6246 0.0000 37544.9971 0.0000 48227.8823 0.0000 48227.8823 48227.8823 0.0000 LINE MINIMIZER BRACKET: DX 4.26478e-06 1.11296e-05 DU -0.00141217 0.00940731 DUDX -645.303 1.06681 1685.36 LINE MINIMIZER REDUCING GRADIENT FROM 24896.9 TO 24.8969 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 1874.7784 4370.6698 4835.8105 831.1459 -48.8055 -1105.1438 0.0000 37543.6929 0.0000 48302.1482 0.0000 48302.1482 48302.1482 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000911384 DU 0 74.2659 DUDX -24896.9 -24896.9 176521 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 1885.6599 4367.9943 4767.5612 832.9443 -48.8338 -1123.5209 0.0000 37544.8440 0.0000 48226.6490 0.0000 48226.6490 48226.6490 0.0000 LINE MINIMIZER BRACKET: DX 0.000106645 0.000804739 DU -1.23323 75.4992 DUDX -24896.9 1721.94 176521 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 1885.8670 4367.9892 4767.4828 833.0154 -48.8342 -1123.7347 0.0000 37544.8592 0.0000 48226.6447 0.0000 48226.6447 48226.6447 0.0000 LINE MINIMIZER BRACKET: DX 9.59805e-05 1.06645e-05 DU -1.23759 0.00435429 DUDX -24896.9 -925.909 1721.94 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 1885.7950 4367.9909 4767.5073 832.9906 -48.8340 -1123.6606 0.0000 37544.8540 0.0000 48226.6431 0.0000 48226.6431 48226.6431 0.0000 LINE MINIMIZER BRACKET: DX 3.70046e-06 6.96404e-06 DU -0.00161954 0.00597383 DUDX -925.909 -6.67261 1721.94 LINE MINIMIZER REDUCING GRADIENT FROM 22759.2 TO 22.7592 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 1897.0443 4367.2107 4817.4597 833.8241 -48.8303 -1132.5649 0.0000 37543.5361 0.0000 48277.6797 0.0000 48277.6797 48277.6797 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968659 DU 0 51.0367 DUDX -22759.2 -22759.2 122496 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 1886.7751 4367.5112 4767.4822 832.7666 -48.8335 -1125.3106 0.0000 37544.6544 0.0000 48225.0453 0.0000 48225.0453 48225.0453 0.0000 LINE MINIMIZER BRACKET: DX 0.000146102 0.000822558 DU -1.59777 52.6344 DUDX -22759.2 867.066 122496 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 1886.6657 4367.5534 4767.3573 832.7832 -48.8335 -1125.1506 0.0000 37544.6743 0.0000 48225.0498 0.0000 48225.0498 48225.0498 0.0000 LINE MINIMIZER BRACKET: DX 1.46102e-05 0.000822558 DU -0.00454686 52.6344 DUDX -1488.62 867.066 122496 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 1886.7345 4367.5266 4767.4330 832.7725 -48.8335 -1125.2519 0.0000 37544.6617 0.0000 48225.0430 0.0000 48225.0430 48225.0430 0.0000 LINE MINIMIZER BRACKET: DX 9.23453e-06 5.37563e-06 DU -0.00685627 0.00230941 DUDX -1488.62 0.57818 867.066 LINE MINIMIZER REDUCING GRADIENT FROM 26251.8 TO 26.2518 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 1915.5187 4372.0572 4824.8838 828.7421 -48.7943 -1149.7128 0.0000 37543.3150 0.0000 48286.0096 0.0000 48286.0096 48286.0096 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000821711 DU 0 60.9667 DUDX -26251.8 -26251.8 170358 PRESSURE: 1660 0 0 0 0 0 0 0 0 0 GPRESSURE: 1660 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1660 1889.8639 4367.8122 4767.3050 831.7967 -48.8284 -1128.7818 0.0000 37544.4850 0.0000 48223.6527 0.0000 48223.6527 48223.6527 0.0000 LINE MINIMIZER BRACKET: DX 0.000107377 0.000714333 DU -1.39028 62.3569 DUDX -26251.8 405.025 170358 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 1889.5425 4367.7795 4767.2121 831.8882 -48.8289 -1128.4333 0.0000 37544.5028 0.0000 48223.6628 0.0000 48223.6628 48223.6628 0.0000 LINE MINIMIZER BRACKET: DX 1.07377e-05 0.000714333 DU -0.0101422 62.3569 DUDX -2271.59 405.025 170358 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 1889.8156 4367.8073 4767.2896 831.8103 -48.8285 -1128.7295 0.0000 37544.4877 0.0000 48223.6524 0.0000 48223.6524 48223.6524 0.0000 LINE MINIMIZER BRACKET: DX 9.12645e-06 1.61129e-06 DU -0.0104506 0.000308444 DUDX -2271.59 3.28621 405.025 LINE MINIMIZER REDUCING GRADIENT FROM 24652.1 TO 24.6521 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 1917.8019 4371.9218 4817.3787 830.1871 -48.8127 -1157.4385 0.0000 37543.1429 0.0000 48274.1811 0.0000 48274.1811 48274.1811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000860588 DU 0 50.5287 DUDX -24652.1 -24652.1 137748 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 1893.3050 4368.0969 4767.3632 831.2018 -48.8262 -1133.3235 0.0000 37544.2881 0.0000 48222.1053 0.0000 48222.1053 48222.1053 0.0000 LINE MINIMIZER BRACKET: DX 0.000127242 0.000733346 DU -1.54706 52.0758 DUDX -24652.1 373.001 137748 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 1892.9459 4368.0630 4767.2388 831.2567 -48.8264 -1132.8696 0.0000 37544.3080 0.0000 48222.1165 0.0000 48222.1165 48222.1165 0.0000 LINE MINIMIZER BRACKET: DX 1.27242e-05 0.000733346 DU -0.011166 52.0758 DUDX -2138.55 373.001 137748 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 1893.2513 4368.0918 4767.3430 831.2099 -48.8262 -1133.2559 0.0000 37544.2911 0.0000 48222.1050 0.0000 48222.1050 48222.1050 0.0000 LINE MINIMIZER BRACKET: DX 1.08265e-05 1.89762e-06 DU -0.0115255 0.000359407 DUDX -2138.55 -1.64006 373.001 LINE MINIMIZER REDUCING GRADIENT FROM 25340.7 TO 25.3407 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 1912.4370 4371.2287 4813.9674 830.3878 -48.7998 -1142.4676 0.0000 37542.9391 0.0000 48279.6926 0.0000 48279.6926 48279.6926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000828968 DU 0 57.5876 DUDX -25340.7 -25340.7 161089 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 1895.1695 4368.2167 4766.0985 830.6681 -48.8227 -1134.7243 0.0000 37544.1096 0.0000 48220.7154 0.0000 48220.7154 48220.7154 0.0000 LINE MINIMIZER BRACKET: DX 0.000110783 0.000718185 DU -1.38955 58.9771 DUDX -25340.7 297.198 161089 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 1894.9687 4368.2001 4766.1173 830.7163 -48.8231 -1134.5808 0.0000 37544.1278 0.0000 48220.7264 0.0000 48220.7264 48220.7264 0.0000 LINE MINIMIZER BRACKET: DX 1.10783e-05 0.000718185 DU -0.0109456 58.9771 DUDX -2276.28 297.198 161089 PRESSURE: 1670 0 0 0 0 0 0 0 0 0 GPRESSURE: 1670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1670 1895.1462 4368.2148 4766.0995 830.6736 -48.8228 -1134.7078 0.0000 37544.1118 0.0000 48220.7153 0.0000 48220.7153 48220.7153 0.0000 LINE MINIMIZER BRACKET: DX 9.79743e-06 1.28089e-06 DU -0.0110535 0.000107835 DUDX -2276.28 -0.417109 297.198 LINE MINIMIZER REDUCING GRADIENT FROM 22806.7 TO 22.8067 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 1886.9017 4367.3759 4829.2141 832.7227 -48.8273 -1124.7493 0.0000 37542.8056 0.0000 48285.4435 0.0000 48285.4435 48285.4435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000914668 DU 0 64.7281 DUDX -22806.7 -22806.7 154523 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 1893.5589 4367.8916 4766.1334 830.5854 -48.8234 -1133.7859 0.0000 37543.9519 0.0000 48219.5118 0.0000 48219.5118 48219.5118 0.0000 LINE MINIMIZER BRACKET: DX 0.000111466 0.000803202 DU -1.20351 65.9317 DUDX -22806.7 1206.09 154523 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 1893.7103 4367.9213 4766.0277 830.5897 -48.8233 -1133.8817 0.0000 37543.9679 0.0000 48219.5118 0.0000 48219.5118 48219.5118 0.0000 LINE MINIMIZER BRACKET: DX 0.000100319 1.11466e-05 DU -1.20354 3.14131e-05 DUDX -22806.7 -1191.75 1206.09 LINE MINIMIZER REDUCING GRADIENT FROM 17860 TO 17.86 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 1862.1356 4372.0239 4839.3415 827.9780 -48.8025 -1101.3431 0.0000 37542.6955 0.0000 48294.0289 0.0000 48294.0289 48294.0289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122816 DU 0 74.5172 DUDX -17860 -17860 134152 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 1889.3617 4368.1082 4766.6641 829.8287 -48.8210 -1130.6508 0.0000 37543.8225 0.0000 48218.3134 0.0000 48218.3134 48218.3134 0.0000 LINE MINIMIZER BRACKET: DX 0.000139653 0.00108851 DU -1.19838 75.7156 DUDX -17860 690.626 134152 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 1889.7878 4368.0863 4766.5066 829.8993 -48.8212 -1130.9790 0.0000 37543.8370 0.0000 48218.3166 0.0000 48218.3166 48218.3166 0.0000 LINE MINIMIZER BRACKET: DX 1.39653e-05 0.00108851 DU -0.00320927 75.7156 DUDX -1161.69 690.626 134152 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 1889.5213 4368.0999 4766.6025 829.8550 -48.8211 -1130.7741 0.0000 37543.8279 0.0000 48218.3116 0.0000 48218.3116 48218.3116 0.0000 LINE MINIMIZER BRACKET: DX 8.72598e-06 5.23927e-06 DU -0.00503162 0.00182235 DUDX -1161.69 -4.16891 690.626 LINE MINIMIZER REDUCING GRADIENT FROM 23726.5 TO 23.7265 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 1856.9022 4369.5548 4826.8994 830.9608 -48.8309 -1098.6935 0.0000 37542.5645 0.0000 48279.3573 0.0000 48279.3573 48279.3573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000885121 DU 0 61.0457 DUDX -23726.5 -23726.5 151132 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 1884.4653 4367.9985 4767.1829 829.6779 -48.8224 -1127.1036 0.0000 37543.6653 0.0000 48217.0640 0.0000 48217.0640 48217.0640 0.0000 LINE MINIMIZER BRACKET: DX 0.000113279 0.000771842 DU -1.24759 62.2933 DUDX -23726.5 1643.36 151132 PRESSURE: 1680 0 0 0 0 0 0 0 0 0 GPRESSURE: 1680 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1680 1884.9593 4368.0050 4767.0212 829.6911 -48.8223 -1127.4762 0.0000 37543.6816 0.0000 48217.0597 0.0000 48217.0597 48217.0597 0.0000 LINE MINIMIZER BRACKET: DX 0.000101951 1.13279e-05 DU -1.25191 0.00431877 DUDX -23726.5 -876.678 1643.36 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 1884.7869 4368.0026 4767.0749 829.6864 -48.8223 -1127.3465 0.0000 37543.6760 0.0000 48217.0580 0.0000 48217.0580 48217.0580 0.0000 LINE MINIMIZER BRACKET: DX 3.94733e-06 7.38057e-06 DU -0.001666 0.00598477 DUDX -876.678 1.96143 1643.36 LINE MINIMIZER REDUCING GRADIENT FROM 18228.6 TO 18.2286 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 1883.2726 4369.4238 4814.1358 831.9301 -48.8047 -1115.6812 0.0000 37542.3824 0.0000 48276.6589 0.0000 48276.6589 48276.6589 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00113717 DU 0 59.6009 DUDX -18228.6 -18228.6 117922 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 1883.9658 4367.9614 4765.6789 829.5672 -48.8201 -1126.0733 0.0000 37543.5081 0.0000 48215.7880 0.0000 48215.7880 48215.7880 0.0000 LINE MINIMIZER BRACKET: DX 0.000146723 0.000990448 DU -1.27002 60.8709 DUDX -18228.6 882.566 117922 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 1884.0396 4367.9626 4765.7125 829.5734 -48.8203 -1126.2037 0.0000 37543.5249 0.0000 48215.7891 0.0000 48215.7891 48215.7891 0.0000 LINE MINIMIZER BRACKET: DX 1.46723e-05 0.000990448 DU -0.0010855 60.8709 DUDX -1018.1 882.566 117922 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 1883.9996 4367.9619 4765.6915 829.5699 -48.8202 -1126.1335 0.0000 37543.5159 0.0000 48215.7850 0.0000 48215.7850 48215.7850 0.0000 LINE MINIMIZER BRACKET: DX 7.90355e-06 6.76874e-06 DU -0.0040189 0.0029334 DUDX -1018.1 6.08274 882.566 LINE MINIMIZER REDUCING GRADIENT FROM 27072.3 TO 27.0723 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 1899.6174 4369.4921 4804.1982 830.6737 -48.8199 -1143.6791 0.0000 37542.2343 0.0000 48253.7167 0.0000 48253.7167 48253.7167 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000756186 DU 0 37.9317 DUDX -27072.3 -27072.3 119399 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 1886.0249 4367.9530 4765.7049 829.4607 -48.8203 -1129.5051 0.0000 37543.2902 0.0000 48214.1082 0.0000 48214.1082 48214.1082 0.0000 LINE MINIMIZER BRACKET: DX 0.00013253 0.000623656 DU -1.67679 39.6085 DUDX -27072.3 1654.71 119399 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 1885.8089 4367.9487 4765.5632 829.4655 -48.8203 -1129.1736 0.0000 37543.3127 0.0000 48214.1052 0.0000 48214.1052 48214.1052 0.0000 LINE MINIMIZER BRACKET: DX 0.000119277 1.3253e-05 DU -1.67988 0.00308811 DUDX -27072.3 -1185.31 1654.71 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 1885.8988 4367.9504 4765.6186 829.4633 -48.8203 -1129.3123 0.0000 37543.3033 0.0000 48214.1019 0.0000 48214.1019 48214.1019 0.0000 LINE MINIMIZER BRACKET: DX 5.53784e-06 7.71514e-06 DU -0.00328519 0.00637329 DUDX -1185.31 2.42876 1654.71 LINE MINIMIZER REDUCING GRADIENT FROM 30076.3 TO 30.0763 PRESSURE: 1690 0 0 0 0 0 0 0 0 0 GPRESSURE: 1690 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1690 1912.8038 4372.5270 4797.2964 827.0617 -48.8143 -1161.1834 0.0000 37542.0093 0.0000 48241.7006 0.0000 48241.7006 48241.7006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0006755 DU 0 27.5987 DUDX -30076.3 -30076.3 108861 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 1891.0200 4368.6080 4766.1226 828.5372 -48.8191 -1136.4955 0.0000 37543.0276 0.0000 48212.0008 0.0000 48212.0008 48212.0008 0.0000 LINE MINIMIZER BRACKET: DX 0.000143209 0.000532291 DU -2.1011 29.6998 DUDX -30076.3 677.539 108861 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 1890.4939 4368.5348 4765.9165 828.6196 -48.8192 -1135.7877 0.0000 37543.0552 0.0000 48212.0130 0.0000 48212.0130 48212.0130 0.0000 LINE MINIMIZER BRACKET: DX 1.43209e-05 0.000532291 DU -0.0122619 29.6998 DUDX -2380.65 677.539 108861 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 1890.9035 4368.5917 4766.0741 828.5552 -48.8191 -1136.3393 0.0000 37543.0337 0.0000 48211.9997 0.0000 48211.9997 48211.9997 0.0000 LINE MINIMIZER BRACKET: DX 1.11578e-05 3.16314e-06 DU -0.0133199 0.00105792 DUDX -2380.65 2.47403 677.539 LINE MINIMIZER REDUCING GRADIENT FROM 37516.5 TO 37.5165 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 1913.8909 4366.4619 4795.9997 830.5236 -48.8517 -1162.0680 0.0000 37541.7277 0.0000 48237.6842 0.0000 48237.6842 48237.6842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000539185 DU 0 25.6844 DUDX -37516.5 -37516.5 126570 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 1895.5008 4367.9267 4766.1384 828.7390 -48.8264 -1142.3654 0.0000 37542.7447 0.0000 48209.8578 0.0000 48209.8578 48209.8578 0.0000 LINE MINIMIZER BRACKET: DX 0.000118778 0.000420408 DU -2.14194 27.8264 DUDX -37516.5 1346.9 126570 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 1895.0293 4367.9884 4765.9571 828.7140 -48.8257 -1141.7720 0.0000 37542.7735 0.0000 48209.8646 0.0000 48209.8646 48209.8646 0.0000 LINE MINIMIZER BRACKET: DX 1.18778e-05 0.000420408 DU -0.0068637 27.8264 DUDX -2508.29 1346.9 126570 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 1895.3356 4367.9482 4766.0706 828.7301 -48.8262 -1142.1580 0.0000 37542.7548 0.0000 48209.8550 0.0000 48209.8550 48209.8550 0.0000 LINE MINIMIZER BRACKET: DX 7.72188e-06 4.15588e-06 DU -0.0096243 0.0027606 DUDX -2508.29 -0.974995 1346.9 LINE MINIMIZER REDUCING GRADIENT FROM 37545.7 TO 37.5457 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 1906.8534 4363.4956 4781.2796 830.9837 -48.8354 -1149.3329 0.0000 37541.4160 0.0000 48225.8599 0.0000 48225.8599 48225.8599 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00053695 DU 0 16.0049 DUDX -37545.7 -37545.7 95724.2 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 1898.0368 4366.4142 4764.4312 829.0054 -48.8289 -1144.3718 0.0000 37542.3801 0.0000 48207.0670 0.0000 48207.0670 48207.0670 0.0000 LINE MINIMIZER BRACKET: DX 0.000149661 0.000387289 DU -2.78802 18.7929 DUDX -37545.7 290.641 95724.2 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1700 1897.7491 4366.5574 4764.3878 828.9656 -48.8287 -1144.1578 0.0000 37542.4174 0.0000 48207.0909 0.0000 48207.0909 48207.0909 0.0000 LINE MINIMIZER BRACKET: DX 1.49661e-05 0.000387289 DU -0.0238619 18.7929 DUDX -3490.6 290.641 95724.2 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 1898.0078 4366.4284 4764.4248 829.0013 -48.8289 -1144.3505 0.0000 37542.3838 0.0000 48207.0668 0.0000 48207.0668 48207.0668 0.0000 LINE MINIMIZER BRACKET: DX 1.34695e-05 1.49661e-06 DU -0.0240804 0.000218519 DUDX -3490.6 -87.3774 290.641 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 1898.0133 4366.4258 4764.4260 829.0021 -48.8289 -1144.3545 0.0000 37542.3831 0.0000 48207.0668 0.0000 48207.0668 48207.0668 0.0000 LINE MINIMIZER BRACKET: DX 1.34695e-05 2.80157e-07 DU -0.0240804 1.23595e-05 DUDX -3490.6 -87.3774 -16.6126 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 1898.0078 4366.4284 4764.4248 829.0013 -48.8289 -1144.3505 0.0000 37542.3838 0.0000 48207.0668 0.0000 48207.0668 48207.0668 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 51943.4 TO 51.9434 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 1893.1378 4362.2873 4784.8847 830.7497 -48.8395 -1142.6805 0.0000 37541.0476 0.0000 48220.5872 0.0000 48220.5872 48220.5872 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000388077 DU 0 13.5204 DUDX -51943.4 -51943.4 118777 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 1896.0014 4364.9079 4764.9304 829.2072 -48.8323 -1144.1131 0.0000 37541.9822 0.0000 48204.0837 0.0000 48204.0837 48204.0837 0.0000 LINE MINIMIZER BRACKET: DX 0.000116141 0.000271936 DU -2.98311 16.5035 DUDX -51943.4 562.064 118777 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 1896.1811 4365.0492 4764.6596 829.1742 -48.8319 -1144.1469 0.0000 37542.0223 0.0000 48204.1075 0.0000 48204.1075 48204.1075 0.0000 LINE MINIMIZER BRACKET: DX 1.16141e-05 0.000271936 DU -0.0238491 16.5035 DUDX -4679.85 562.064 118777 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 1896.0205 4364.9229 4764.8989 829.2035 -48.8322 -1144.1168 0.0000 37541.9865 0.0000 48204.0833 0.0000 48204.0833 48204.0833 0.0000 LINE MINIMIZER BRACKET: DX 1.03662e-05 1.2479e-06 DU -0.0242276 0.000378497 DUDX -4679.85 -0.920431 562.064 LINE MINIMIZER REDUCING GRADIENT FROM 45973.6 TO 45.9736 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 1883.0780 4364.7420 4783.9891 829.3894 -48.8303 -1131.3103 0.0000 37540.6213 0.0000 48221.6792 0.0000 48221.6792 48221.6792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000436212 DU 0 17.5959 DUDX -45973.6 -45973.6 126171 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 1891.9951 4364.6042 4764.1331 828.9006 -48.8319 -1141.0216 0.0000 37541.6214 0.0000 48201.4009 0.0000 48201.4009 48201.4009 0.0000 LINE MINIMIZER BRACKET: DX 0.000116174 0.000320038 DU -2.68244 20.2783 DUDX -45973.6 -95.0599 126171 PRESSURE: 1710 0 0 0 0 0 0 0 0 0 GPRESSURE: 1710 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1710 1890.9595 4364.5509 4764.6692 828.8618 -48.8318 -1140.1293 0.0000 37541.5210 0.0000 48201.6015 0.0000 48201.6015 48201.6015 0.0000 LINE MINIMIZER BRACKET: DX 0.000116174 3.20038e-05 DU -2.68244 0.200601 DUDX -45973.6 -95.0599 12631.9 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 1891.8901 4364.5982 4764.1722 828.8958 -48.8319 -1140.9331 0.0000 37541.6114 0.0000 48201.4027 0.0000 48201.4027 48201.4027 0.0000 LINE MINIMIZER BRACKET: DX 0.000116174 3.20038e-06 DU -2.68244 0.00183212 DUDX -45973.6 -95.0599 1176.67 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 1891.9846 4364.6036 4764.1369 828.9001 -48.8319 -1141.0128 0.0000 37541.6204 0.0000 48201.4009 0.0000 48201.4009 48201.4009 0.0000 LINE MINIMIZER BRACKET: DX 0.000116174 3.20038e-07 DU -2.68244 1.6737e-05 DUDX -45973.6 -95.0599 32.1011 LINE MINIMIZER REDUCING GRADIENT FROM 39092.1 TO 39.0921 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 1879.6835 4360.8195 4794.4649 831.9277 -48.8555 -1126.6779 0.0000 37540.2038 0.0000 48231.5659 0.0000 48231.5659 48231.5659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000510708 DU 0 30.165 DUDX -39092.1 -39092.1 152160 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 1889.1082 4363.7250 4763.3884 829.2152 -48.8368 -1138.4913 0.0000 37541.3371 0.0000 48199.4459 0.0000 48199.4459 48199.4459 0.0000 LINE MINIMIZER BRACKET: DX 0.000101697 0.000409011 DU -1.95502 32.1201 DUDX -39092.1 679.496 152160 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 1889.3863 4363.8101 4763.3073 829.1771 -48.8363 -1138.7508 0.0000 37541.3653 0.0000 48199.4592 0.0000 48199.4592 48199.4592 0.0000 LINE MINIMIZER BRACKET: DX 1.01697e-05 0.000409011 DU -0.0133047 32.1201 DUDX -3304.2 679.496 152160 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 1889.1556 4363.7395 4763.3721 829.2086 -48.8367 -1138.5357 0.0000 37541.3419 0.0000 48199.4452 0.0000 48199.4452 48199.4452 0.0000 LINE MINIMIZER BRACKET: DX 8.43153e-06 1.73821e-06 DU -0.0139449 0.000640209 DUDX -3304.2 -1.37092 679.496 LINE MINIMIZER REDUCING GRADIENT FROM 30844.4 TO 30.8444 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 1891.0452 4360.4403 4789.2321 831.0987 -48.8328 -1134.5150 0.0000 37539.8332 0.0000 48228.3016 0.0000 48228.3016 48228.3016 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000642676 DU 0 28.8564 DUDX -30844.4 -30844.4 119375 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 1889.0595 4362.8824 4762.0074 829.2167 -48.8361 -1137.9325 0.0000 37541.0333 0.0000 48197.4306 0.0000 48197.4306 48197.4306 0.0000 LINE MINIMIZER BRACKET: DX 0.000130854 0.000511822 DU -2.01458 30.871 DUDX -30844.4 102.64 119375 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 1889.0581 4362.9638 4761.9902 829.2073 -48.8361 -1137.9978 0.0000 37541.0641 0.0000 48197.4496 0.0000 48197.4496 48197.4496 0.0000 LINE MINIMIZER BRACKET: DX 1.30854e-05 0.000511822 DU -0.0189814 30.871 DUDX -3003.15 102.64 119375 PRESSURE: 1720 0 0 0 0 0 0 0 0 0 GPRESSURE: 1720 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1720 1889.0592 4362.8905 4762.0041 829.2157 -48.8361 -1137.9391 0.0000 37541.0364 0.0000 48197.4307 0.0000 48197.4307 48197.4307 0.0000 LINE MINIMIZER BRACKET: DX 1.30854e-06 0.000511822 DU -7.51543e-05 30.871 DUDX -207.999 102.64 119375 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 1889.0594 4362.8850 4762.0063 829.2164 -48.8361 -1137.9346 0.0000 37541.0343 0.0000 48197.4306 0.0000 48197.4306 48197.4306 0.0000 LINE MINIMIZER BRACKET: DX 4.19519e-07 0.000511822 DU -3.51964e-06 30.871 DUDX 3.04746 102.64 119375 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 1889.0595 4362.8824 4762.0074 829.2167 -48.8361 -1137.9325 0.0000 37541.0333 0.0000 48197.4306 0.0000 48197.4306 48197.4306 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 37834.8 TO 37.8348 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 1898.1866 4358.7438 4785.0451 830.4683 -48.8426 -1148.6680 0.0000 37539.4958 0.0000 48214.4289 0.0000 48214.4289 48214.4289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000515035 DU 0 16.9983 DUDX -37834.8 -37834.8 100873 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 1890.8399 4361.5421 4762.4770 829.2695 -48.8380 -1141.0405 0.0000 37540.6211 0.0000 48194.8710 0.0000 48194.8710 48194.8710 0.0000 LINE MINIMIZER BRACKET: DX 0.000137539 0.000377496 DU -2.55964 19.5579 DUDX -37834.8 591.726 100873 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 1890.6404 4361.6685 4762.2387 829.2548 -48.8378 -1140.7376 0.0000 37540.6623 0.0000 48194.8892 0.0000 48194.8892 48194.8892 0.0000 LINE MINIMIZER BRACKET: DX 1.37539e-05 0.000377496 DU -0.0181734 19.5579 DUDX -3241.31 591.726 100873 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 1890.8087 4361.5615 4762.4374 829.2671 -48.8379 -1140.9938 0.0000 37540.6275 0.0000 48194.8703 0.0000 48194.8703 48194.8703 0.0000 LINE MINIMIZER BRACKET: DX 1.16268e-05 2.12711e-06 DU -0.018828 0.000654641 DUDX -3241.31 -0.797144 591.726 LINE MINIMIZER REDUCING GRADIENT FROM 46219.9 TO 46.2199 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 1905.1935 4360.1326 4780.1123 829.5562 -48.8301 -1153.6003 0.0000 37539.0652 0.0000 48211.6295 0.0000 48211.6295 48211.6295 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000418508 DU 0 16.7592 DUDX -46219.9 -46219.9 123908 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 1894.0535 4360.9397 4761.5207 829.0437 -48.8360 -1144.6173 0.0000 37540.2073 0.0000 48192.3115 0.0000 48192.3115 48192.3115 0.0000 LINE MINIMIZER BRACKET: DX 0.000112116 0.000306392 DU -2.55885 19.318 DUDX -46219.9 540.382 123908 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 1893.7090 4360.9941 4761.4225 829.0560 -48.8362 -1144.2630 0.0000 37540.2493 0.0000 48192.3316 0.0000 48192.3316 48192.3316 0.0000 LINE MINIMIZER BRACKET: DX 1.12116e-05 0.000306392 DU -0.0201484 19.318 DUDX -4122.6 540.382 123908 PRESSURE: 1730 0 0 0 0 0 0 0 0 0 GPRESSURE: 1730 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1730 1894.0134 4360.9459 4761.5072 829.0450 -48.8360 -1144.5764 0.0000 37540.2122 0.0000 48192.3112 0.0000 48192.3112 48192.3112 0.0000 LINE MINIMIZER BRACKET: DX 9.91565e-06 1.29595e-06 DU -0.0204457 0.000297364 DUDX -4122.6 1.64256 540.382 LINE MINIMIZER REDUCING GRADIENT FROM 40120.8 TO 40.1208 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 1900.7239 4358.0843 4781.9577 830.3375 -48.8433 -1154.2178 0.0000 37538.6556 0.0000 48206.6980 0.0000 48206.6980 48206.6980 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000476332 DU 0 14.3868 DUDX -40120.8 -40120.8 96277.4 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 1895.4105 4359.9055 4761.7909 829.1656 -48.8383 -1147.5267 0.0000 37539.7665 0.0000 48189.6740 0.0000 48189.6740 48189.6740 0.0000 LINE MINIMIZER BRACKET: DX 0.000135877 0.000340455 DU -2.63722 17.024 DUDX -40120.8 1123.33 96277.4 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 1895.2522 4360.0016 4761.5541 829.1444 -48.8381 -1147.2388 0.0000 37539.8110 0.0000 48189.6864 0.0000 48189.6864 48189.6864 0.0000 LINE MINIMIZER BRACKET: DX 1.35877e-05 0.000340455 DU -0.012403 17.024 DUDX -2948.82 1123.33 96277.4 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 1895.3664 4359.9318 4761.7210 829.1596 -48.8383 -1147.4474 0.0000 37539.7787 0.0000 48189.6718 0.0000 48189.6718 48189.6718 0.0000 LINE MINIMIZER BRACKET: DX 9.83956e-06 3.74814e-06 DU -0.0145936 0.00219056 DUDX -2948.82 1.39778 1123.33 LINE MINIMIZER REDUCING GRADIENT FROM 46121.6 TO 46.1216 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 1891.8954 4359.2012 4780.1781 830.2626 -48.8337 -1147.5518 0.0000 37538.2331 0.0000 48203.3849 0.0000 48203.3849 48203.3849 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000410022 DU 0 13.7132 DUDX -46121.6 -46121.6 109526 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 1893.9533 4359.4726 4761.6199 829.1484 -48.8371 -1147.6891 0.0000 37539.3292 0.0000 48186.9971 0.0000 48186.9971 48186.9971 0.0000 LINE MINIMIZER BRACKET: DX 0.000118837 0.000291185 DU -2.67464 16.3878 DUDX -46121.6 953.489 109526 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 1894.0796 4359.5096 4761.4230 829.1371 -48.8373 -1147.6727 0.0000 37539.3741 0.0000 48187.0135 0.0000 48187.0135 48187.0135 0.0000 LINE MINIMIZER BRACKET: DX 1.18837e-05 0.000291185 DU -0.0163411 16.3878 DUDX -3708.34 953.489 109526 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 1893.9789 4359.4800 4761.5759 829.1459 -48.8372 -1147.6859 0.0000 37539.3383 0.0000 48186.9959 0.0000 48186.9959 48186.9959 0.0000 LINE MINIMIZER BRACKET: DX 9.45066e-06 2.43302e-06 DU -0.0175551 0.00121405 DUDX -3708.34 0.0727135 953.489 LINE MINIMIZER REDUCING GRADIENT FROM 47174.7 TO 47.1747 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 1878.1319 4357.5781 4779.9573 831.2036 -48.8576 -1139.7234 0.0000 37537.8239 0.0000 48196.1138 0.0000 48196.1138 48196.1138 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000396693 DU 0 9.11786 DUDX -47174.7 -47174.7 90259.6 PRESSURE: 1740 0 0 0 0 0 0 0 0 0 GPRESSURE: 1740 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1740 1888.1829 4358.5879 4762.8208 829.5960 -48.8442 -1145.2549 0.0000 37538.8275 0.0000 48183.9159 0.0000 48183.9159 48183.9159 0.0000 LINE MINIMIZER BRACKET: DX 0.000133367 0.000263326 DU -3.08005 12.1979 DUDX -47174.7 799.531 90259.6 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 1888.7411 4358.6657 4762.4645 829.5397 -48.8435 -1145.5091 0.0000 37538.8785 0.0000 48183.9368 0.0000 48183.9368 48183.9368 0.0000 LINE MINIMIZER BRACKET: DX 1.33367e-05 0.000263326 DU -0.0209385 12.1979 DUDX -3943.79 799.531 90259.6 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 1888.2767 4358.6008 4762.7571 829.5863 -48.8441 -1145.2980 0.0000 37538.8361 0.0000 48183.9150 0.0000 48183.9150 48183.9150 0.0000 LINE MINIMIZER BRACKET: DX 1.10866e-05 2.25005e-06 DU -0.0218102 0.00087166 DUDX -3943.79 0.267438 799.531 LINE MINIMIZER REDUCING GRADIENT FROM 45001 TO 45.001 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 1872.3850 4359.2915 4775.0571 831.7944 -48.8537 -1131.5594 0.0000 37537.3294 0.0000 48195.4443 0.0000 48195.4443 48195.4443 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000411189 DU 0 11.5293 DUDX -45001 -45001 99469.8 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 1882.9262 4358.5779 4761.4102 829.9793 -48.8473 -1141.3317 0.0000 37538.3702 0.0000 48181.0849 0.0000 48181.0849 48181.0849 0.0000 LINE MINIMIZER BRACKET: DX 0.00012667 0.000284519 DU -2.83013 14.3594 DUDX -45001 331.288 99469.8 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 1883.4430 4358.5708 4761.3363 829.9284 -48.8470 -1141.7389 0.0000 37538.4168 0.0000 48181.1095 0.0000 48181.1095 48181.1095 0.0000 LINE MINIMIZER BRACKET: DX 1.2667e-05 0.000284519 DU -0.0245826 14.3594 DUDX -4200.13 331.288 99469.8 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 1882.9777 4358.5771 4761.4008 829.9741 -48.8472 -1141.3725 0.0000 37538.3749 0.0000 48181.0848 0.0000 48181.0848 48181.0848 0.0000 LINE MINIMIZER BRACKET: DX 1.14003e-05 1.2667e-06 DU -0.0246617 7.91559e-05 DUDX -4200.13 -121.699 331.288 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 1882.9607 4358.5774 4761.4038 829.9758 -48.8472 -1141.3590 0.0000 37538.3733 0.0000 48181.0847 0.0000 48181.0847 48181.0847 0.0000 LINE MINIMIZER BRACKET: DX 4.18472e-07 8.48226e-07 DU -0.000132807 0.000211963 DUDX -121.699 27.9557 331.288 LINE MINIMIZER REDUCING GRADIENT FROM 53370.3 TO 53.3703 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 1871.6584 4357.9334 4775.2072 832.3258 -48.8706 -1134.5619 0.0000 37536.8917 0.0000 48190.5840 0.0000 48190.5840 48190.5840 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00034322 DU 0 9.49931 DUDX -53370.3 -53370.3 107516 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 1878.7729 4358.1384 4760.9707 830.5038 -48.8551 -1139.3393 0.0000 37537.8838 0.0000 48178.0753 0.0000 48178.0753 48178.0753 0.0000 LINE MINIMIZER BRACKET: DX 0.000113006 0.000230213 DU -3.00939 12.5087 DUDX -53370.3 161.951 107516 PRESSURE: 1750 0 0 0 0 0 0 0 0 0 GPRESSURE: 1750 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1750 1879.1711 4358.1723 4760.7927 830.4401 -48.8543 -1139.5508 0.0000 37537.9327 0.0000 48178.1037 0.0000 48178.1037 48178.1037 0.0000 LINE MINIMIZER BRACKET: DX 1.13006e-05 0.000230213 DU -0.0284444 12.5087 DUDX -5201.46 161.951 107516 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 1878.8125 4358.1417 4760.9507 830.4974 -48.8550 -1139.3605 0.0000 37537.8886 0.0000 48178.0754 0.0000 48178.0754 48178.0754 0.0000 LINE MINIMIZER BRACKET: DX 1.13006e-06 0.000230213 DU -7.80152e-05 12.5087 DUDX -374.375 161.951 107516 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 1878.7868 4358.1396 4760.9636 830.5016 -48.8551 -1139.3467 0.0000 37537.8854 0.0000 48178.0752 0.0000 48178.0752 48178.0752 0.0000 LINE MINIMIZER BRACKET: DX 7.33906e-07 3.96158e-07 DU -0.000182113 0.000104098 DUDX -374.375 -26.0645 161.951 LINE MINIMIZER REDUCING GRADIENT FROM 37914 TO 37.914 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 1884.2133 4358.7869 4777.6727 831.8244 -48.8664 -1148.3257 0.0000 37536.4322 0.0000 48191.7374 0.0000 48191.7374 48191.7374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000477504 DU 0 13.6622 DUDX -37914 -37914 96478.9 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 1879.8517 4358.1191 4760.3627 830.5888 -48.8585 -1142.0967 0.0000 37537.4698 0.0000 48175.4369 0.0000 48175.4369 48175.4369 0.0000 LINE MINIMIZER BRACKET: DX 0.000136068 0.000341436 DU -2.6383 16.3005 DUDX -37914 -634.445 96478.9 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 1880.1792 4358.1399 4760.8693 830.6462 -48.8593 -1142.7629 0.0000 37537.3657 0.0000 48175.5781 0.0000 48175.5781 48175.5781 0.0000 LINE MINIMIZER BRACKET: DX 0.000136068 3.41436e-05 DU -2.6383 0.14125 DUDX -37914 -634.445 8917.47 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 1879.8834 4358.1207 4760.4013 830.5939 -48.8586 -1142.1638 0.0000 37537.4593 0.0000 48175.4363 0.0000 48175.4363 48175.4363 0.0000 LINE MINIMIZER BRACKET: DX 3.41436e-06 3.07292e-05 DU -0.000589548 0.141839 DUDX -634.445 317.701 8917.47 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 1879.8731 4358.1201 4760.3885 830.5923 -48.8585 -1142.1421 0.0000 37537.4627 0.0000 48175.4361 0.0000 48175.4361 48175.4361 0.0000 LINE MINIMIZER BRACKET: DX 2.30831e-06 1.10605e-06 DU -0.000742055 0.000152506 DUDX -634.445 9.18482 317.701 LINE MINIMIZER REDUCING GRADIENT FROM 49369.1 TO 49.3691 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 1892.5763 4357.0635 4782.7181 831.9305 -48.8812 -1160.7752 0.0000 37536.0408 0.0000 48190.6727 0.0000 48190.6727 48190.6727 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000363243 DU 0 15.2366 DUDX -49369.1 -49369.1 134087 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 1882.8587 4357.6563 4760.9783 830.6962 -48.8648 -1147.4434 0.0000 37537.0770 0.0000 48172.9583 0.0000 48172.9583 48172.9583 0.0000 LINE MINIMIZER BRACKET: DX 9.81929e-05 0.00026505 DU -2.47786 17.7144 DUDX -49369.1 -790.265 134087 PRESSURE: 1760 0 0 0 0 0 0 0 0 0 GPRESSURE: 1760 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1760 1883.7216 4357.5539 4761.8168 830.7565 -48.8665 -1148.8406 0.0000 37536.9730 0.0000 48173.1147 0.0000 48173.1147 48173.1147 0.0000 LINE MINIMIZER BRACKET: DX 9.81929e-05 2.6505e-05 DU -2.47786 0.15643 DUDX -49369.1 -790.265 12615.7 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 1882.9439 4357.6456 4761.0490 830.7016 -48.8650 -1147.5838 0.0000 37537.0666 0.0000 48172.9580 0.0000 48172.9580 48172.9580 0.0000 LINE MINIMIZER BRACKET: DX 2.6505e-06 2.38545e-05 DU -0.000310181 0.15674 DUDX -790.265 545.48 12615.7 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 1882.9088 4357.6500 4761.0195 830.6994 -48.8649 -1147.5260 0.0000 37537.0709 0.0000 48172.9577 0.0000 48172.9577 48172.9577 0.0000 LINE MINIMIZER BRACKET: DX 1.55935e-06 1.09115e-06 DU -0.000573246 0.000263066 DUDX -790.265 -4.55327 545.48 LINE MINIMIZER REDUCING GRADIENT FROM 35483.6 TO 35.4836 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 1900.9960 4358.4735 4774.8269 831.4953 -48.8607 -1165.5239 0.0000 37535.6605 0.0000 48187.0676 0.0000 48187.0676 48187.0676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000500557 DU 0 14.1099 DUDX -35483.6 -35483.6 93837.8 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 1887.4673 4357.6694 4759.5996 830.6454 -48.8639 -1152.7827 0.0000 37536.6765 0.0000 48170.4115 0.0000 48170.4115 48170.4115 0.0000 LINE MINIMIZER BRACKET: DX 0.000139477 0.00036108 DU -2.54622 16.6561 DUDX -35483.6 -789.428 93837.8 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 1888.7080 4357.7012 4759.8765 830.6651 -48.8636 -1154.1130 0.0000 37536.5745 0.0000 48170.5488 0.0000 48170.5488 48170.5488 0.0000 LINE MINIMIZER BRACKET: DX 0.000139477 3.6108e-05 DU -2.54622 0.13729 DUDX -35483.6 -789.428 8411.55 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 1887.5903 4357.6721 4759.6151 830.6467 -48.8639 -1152.9163 0.0000 37536.6662 0.0000 48170.4102 0.0000 48170.4102 48170.4102 0.0000 LINE MINIMIZER BRACKET: DX 3.6108e-06 3.24972e-05 DU -0.00128803 0.138578 DUDX -789.428 126.961 8411.55 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 1887.5741 4357.6717 4759.6129 830.6465 -48.8639 -1152.8988 0.0000 37536.6675 0.0000 48170.4101 0.0000 48170.4101 48170.4101 0.0000 LINE MINIMIZER BRACKET: DX 3.1369e-06 4.739e-07 DU -0.00134096 5.29309e-05 DUDX -789.428 6.64072 126.961 LINE MINIMIZER REDUCING GRADIENT FROM 43618.5 TO 43.6185 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 1896.8031 4354.7673 4785.3888 832.3047 -48.8722 -1164.6275 0.0000 37535.2853 0.0000 48191.0494 0.0000 48191.0494 48191.0494 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000404842 DU 0 20.6393 DUDX -43618.5 -43618.5 144025 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 1889.2934 4356.8590 4759.7448 830.7620 -48.8659 -1155.7893 0.0000 37536.3476 0.0000 48168.3516 0.0000 48168.3516 48168.3516 0.0000 LINE MINIMIZER BRACKET: DX 9.33334e-05 0.000311509 DU -2.05854 22.6978 DUDX -43618.5 -283.329 144025 PRESSURE: 1770 0 0 0 0 0 0 0 0 0 GPRESSURE: 1770 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1770 1889.9217 4356.6070 4760.5618 830.8358 -48.8666 -1156.7291 0.0000 37536.2410 0.0000 48168.5716 0.0000 48168.5716 48168.5716 0.0000 LINE MINIMIZER BRACKET: DX 9.33334e-05 3.11509e-05 DU -2.05854 0.219985 DUDX -43618.5 -283.329 14421.2 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 1889.3550 4356.8334 4759.8089 830.7686 -48.8660 -1155.8838 0.0000 37536.3369 0.0000 48168.3530 0.0000 48168.3530 48168.3530 0.0000 LINE MINIMIZER BRACKET: DX 9.33334e-05 3.11509e-06 DU -2.05854 0.00136398 DUDX -43618.5 -283.329 1182.88 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 1889.3055 4356.8540 4759.7571 830.7632 -48.8659 -1155.8079 0.0000 37536.3455 0.0000 48168.3515 0.0000 48168.3515 48168.3515 0.0000 LINE MINIMIZER BRACKET: DX 6.11899e-07 2.50319e-06 DU -8.99128e-05 0.00145389 DUDX -283.329 4.59835 1182.88 LINE MINIMIZER REDUCING GRADIENT FROM 36958.8 TO 36.9588 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 1886.5467 4353.3348 4773.9478 832.1238 -48.8606 -1154.1141 0.0000 37534.9800 0.0000 48177.9586 0.0000 48177.9586 48177.9586 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00047593 DU 0 9.60706 DUDX -36958.8 -36958.8 77617.2 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 1887.8934 4355.5198 4759.5527 830.9240 -48.8643 -1155.4440 0.0000 37535.9024 0.0000 48165.4841 0.0000 48165.4841 48165.4841 0.0000 LINE MINIMIZER BRACKET: DX 0.000153906 0.000322024 DU -2.86746 12.4745 DUDX -36958.8 -190.021 77617.2 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 1887.6607 4355.2645 4760.0864 830.9911 -48.8640 -1155.3457 0.0000 37535.8099 0.0000 48165.6030 0.0000 48165.6030 48165.6030 0.0000 LINE MINIMIZER BRACKET: DX 0.000153906 3.22024e-05 DU -2.86746 0.118903 DUDX -36958.8 -190.021 7576.06 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 1887.8691 4355.4939 4759.5971 830.9302 -48.8643 -1155.4345 0.0000 37535.8931 0.0000 48165.4847 0.0000 48165.4847 48165.4847 0.0000 LINE MINIMIZER BRACKET: DX 0.000153906 3.22024e-06 DU -2.86746 0.000618895 DUDX -36958.8 -190.021 585.766 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 1887.8873 4355.5134 4759.5636 830.9256 -48.8643 -1155.4416 0.0000 37535.9000 0.0000 48165.4839 0.0000 48165.4839 48165.4839 0.0000 LINE MINIMIZER BRACKET: DX 8.00495e-07 2.41975e-06 DU -0.000114619 0.000733514 DUDX -190.021 2.80712 585.766 LINE MINIMIZER REDUCING GRADIENT FROM 52081.9 TO 52.0819 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 1876.6391 4350.6037 4779.2469 833.0057 -48.8751 -1147.9147 0.0000 37534.5584 0.0000 48177.2640 0.0000 48177.2640 48177.2640 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00033755 DU 0 11.78 DUDX -52081.9 -52081.9 118234 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 1884.0122 4353.8877 4760.4272 831.3113 -48.8677 -1153.3751 0.0000 37535.4969 0.0000 48162.8923 0.0000 48162.8923 48162.8923 0.0000 LINE MINIMIZER BRACKET: DX 0.000101058 0.000236491 DU -2.5916 14.3716 DUDX -52081.9 764.198 118234 PRESSURE: 1780 0 0 0 0 0 0 0 0 0 GPRESSURE: 1780 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1780 1884.3802 4354.0443 4760.1424 831.2634 -48.8674 -1153.5889 0.0000 37535.5371 0.0000 48162.9112 0.0000 48162.9112 48162.9112 0.0000 LINE MINIMIZER BRACKET: DX 1.01058e-05 0.000236491 DU -0.0188906 14.3716 DUDX -4506.31 764.198 118234 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 1884.0653 4353.9103 4760.3831 831.3042 -48.8677 -1153.4062 0.0000 37535.5027 0.0000 48162.8917 0.0000 48162.8917 48162.8917 0.0000 LINE MINIMIZER BRACKET: DX 8.63955e-06 1.46629e-06 DU -0.0195044 0.000613796 DUDX -4506.31 -0.100169 764.198 LINE MINIMIZER REDUCING GRADIENT FROM 46442.6 TO 46.4426 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 1872.3237 4350.9227 4771.6222 833.7959 -48.8755 -1141.4304 0.0000 37534.1662 0.0000 48172.5248 0.0000 48172.5248 48172.5248 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000378991 DU 0 9.63308 DUDX -46442.6 -46442.6 95658.2 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 1879.8800 4352.8322 4759.0632 831.8645 -48.8703 -1149.7621 0.0000 37535.0693 0.0000 48160.0769 0.0000 48160.0769 48160.0769 0.0000 LINE MINIMIZER BRACKET: DX 0.000122469 0.000256522 DU -2.81487 12.4479 DUDX -46442.6 418.641 95658.2 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 1880.2818 4352.9352 4758.9790 831.7978 -48.8701 -1150.1361 0.0000 37535.1126 0.0000 48160.1004 0.0000 48160.1004 48160.1004 0.0000 LINE MINIMIZER BRACKET: DX 1.22469e-05 0.000256522 DU -0.0235313 12.4479 DUDX -4248.46 418.641 95658.2 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 1879.9201 4352.8425 4759.0526 831.8577 -48.8703 -1149.7996 0.0000 37535.0738 0.0000 48160.0768 0.0000 48160.0768 48160.0768 0.0000 LINE MINIMIZER BRACKET: DX 1.10222e-05 1.22469e-06 DU -0.0236128 8.15268e-05 DUDX -4248.46 -47.7771 418.641 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 1879.9117 4352.8403 4759.0548 831.8591 -48.8703 -1149.7917 0.0000 37535.0728 0.0000 48160.0767 0.0000 48160.0767 48160.0767 0.0000 LINE MINIMIZER BRACKET: DX 2.55855e-07 9.68835e-07 DU -4.47371e-05 0.000126264 DUDX -47.7771 49.6697 418.641 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 1879.9126 4352.8406 4759.0546 831.8590 -48.8703 -1149.7926 0.0000 37535.0729 0.0000 48160.0767 0.0000 48160.0767 48160.0767 0.0000 LINE MINIMIZER BRACKET: DX 2.27554e-07 2.83005e-08 DU -5.9485e-05 1.47479e-05 DUDX -47.7771 38.891 49.6697 LINE MINIMIZER REDUCING GRADIENT FROM 49657.9 TO 49.6579 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 1871.1608 4347.6416 4772.0216 834.5472 -48.9044 -1144.8111 0.0000 37533.7481 0.0000 48165.4038 0.0000 48165.4038 48165.4038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000354938 DU 0 5.32708 DUDX -49657.9 -49657.9 76516.6 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 1876.2478 4350.7478 4759.4827 832.6687 -48.8835 -1148.0571 0.0000 37534.5627 0.0000 48156.7689 0.0000 48156.7689 48156.7689 0.0000 LINE MINIMIZER BRACKET: DX 0.00013628 0.000218658 DU -3.30776 8.63484 DUDX -49657.9 871.483 76516.6 PRESSURE: 1790 0 0 0 0 0 0 0 0 0 GPRESSURE: 1790 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1790 1876.5973 4350.9518 4759.1761 832.5749 -48.8822 -1148.2404 0.0000 37534.6136 0.0000 48156.7910 0.0000 48156.7910 48156.7910 0.0000 LINE MINIMIZER BRACKET: DX 1.3628e-05 0.000218658 DU -0.0220492 8.63484 DUDX -4108.91 871.483 76516.6 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 1876.3087 4350.7834 4759.4249 832.6521 -48.8833 -1148.0893 0.0000 37534.5715 0.0000 48156.7678 0.0000 48156.7678 48156.7678 0.0000 LINE MINIMIZER BRACKET: DX 1.12426e-05 2.38542e-06 DU -0.023153 0.00110382 DUDX -4108.91 1.15488 871.483 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 76126 TO 76.126 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 1898.7380 4349.5098 4986.0834 839.1423 -48.8611 -1162.4804 0.0000 37534.5417 0.0000 48396.6737 0.0000 48396.6737 48396.6737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000566095 DU 0 239.906 DUDX -76126 -76126 779058 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 1878.0879 4350.8752 4758.6816 832.3355 -48.8810 -1149.9180 0.0000 37534.5681 0.0000 48155.7492 0.0000 48155.7492 48155.7492 0.0000 LINE MINIMIZER BRACKET: DX 5.66095e-05 0.000509485 DU -1.01866 240.924 DUDX -76126 40275.6 779058 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 1877.4614 4350.8503 4758.2357 832.4161 -48.8818 -1149.2957 0.0000 37534.5693 0.0000 48155.3553 0.0000 48155.3553 48155.3553 0.0000 LINE MINIMIZER BRACKET: DX 3.70456e-05 1.95639e-05 DU -1.41256 0.393898 DUDX -76126 -18.9566 40275.6 LINE MINIMIZER REDUCING GRADIENT FROM 16652.9 TO 16.6529 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 2163.6022 4387.9822 5559.1620 872.9199 -48.9917 -1273.9660 0.0000 37534.4378 0.0000 49195.1464 0.0000 49195.1464 49195.1464 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00476894 DU 0 1039.79 DUDX -16652.9 -16652.9 436202 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 1891.4019 4350.0153 4767.3221 831.1332 -48.8927 -1166.2703 0.0000 37534.5536 0.0000 48159.2632 0.0000 48159.2632 48159.2632 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000476894 DU 0 3.90787 DUDX -16652.9 -16652.9 32896.2 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 1881.7699 4350.4611 4759.3812 831.8518 -48.8854 -1155.1127 0.0000 37534.5639 0.0000 48154.0297 0.0000 48154.0297 48154.0297 0.0000 LINE MINIMIZER BRACKET: DX 0.000159809 0.000317085 DU -1.32563 5.2335 DUDX -16652.9 47.566 32896.2 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 1881.3226 4350.4950 4759.1800 831.9022 -48.8851 -1154.5369 0.0000 37534.5644 0.0000 48154.0422 0.0000 48154.0422 48154.0422 0.0000 LINE MINIMIZER BRACKET: DX 1.59809e-05 0.000317085 DU -0.0125391 5.2335 DUDX -1618.22 47.566 32896.2 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 1881.7250 4350.4644 4759.3602 831.8568 -48.8854 -1155.0552 0.0000 37534.5640 0.0000 48154.0297 0.0000 48154.0297 48154.0297 0.0000 LINE MINIMIZER BRACKET: DX 1.59809e-06 0.000317085 DU -9.13638e-05 5.2335 DUDX -118.969 47.566 32896.2 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1800 1881.7597 4350.4618 4759.3764 831.8530 -48.8854 -1155.0997 0.0000 37534.5639 0.0000 48154.0296 0.0000 48154.0296 48154.0296 0.0000 LINE MINIMIZER BRACKET: DX 1.23521e-06 3.62887e-07 DU -0.000112493 2.11292e-05 DUDX -118.969 9.75095 47.566 LINE MINIMIZER REDUCING GRADIENT FROM 15298 TO 15.298 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 2074.3041 4386.0318 4967.2975 843.8588 -49.0445 -1223.0077 0.0000 37534.5119 0.0000 48533.9518 0.0000 48533.9518 48533.9518 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323218 DU 0 379.922 DUDX -15298 -15298 243633 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 1890.9514 4350.8234 4758.8657 831.4906 -48.9015 -1164.1965 0.0000 37534.5574 0.0000 48153.5906 0.0000 48153.5906 48153.5906 0.0000 LINE MINIMIZER BRACKET: DX 0.000323218 0.00290897 DU -0.439081 380.361 DUDX -15298 12531.5 243633 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 1886.5269 4350.5735 4758.4608 831.6089 -48.8942 -1160.1610 0.0000 37534.5603 0.0000 48152.6752 0.0000 48152.6752 48152.6752 0.0000 LINE MINIMIZER BRACKET: DX 0.000177415 0.000145804 DU -1.35445 0.915364 DUDX -15298 13.4534 12531.5 LINE MINIMIZER REDUCING GRADIENT FROM 15121 TO 15.121 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 1929.8938 4372.5050 4911.3838 837.5588 -48.9659 -1179.0866 0.0000 37534.6624 0.0000 48357.9512 0.0000 48357.9512 48357.9512 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224598 DU 0 205.276 DUDX -15121 -15121 193025 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 1886.4171 4351.1045 4760.0299 831.3311 -48.9014 -1162.8231 0.0000 37534.5699 0.0000 48151.7281 0.0000 48151.7281 48151.7281 0.0000 LINE MINIMIZER BRACKET: DX 0.000224598 0.00202138 DU -0.947103 206.223 DUDX -15121 6689.85 193025 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 1886.3460 4350.9027 4759.2118 831.3952 -48.8992 -1162.0257 0.0000 37534.5669 0.0000 48151.4976 0.0000 48151.4976 48151.4976 0.0000 LINE MINIMIZER BRACKET: DX 0.000155717 6.88808e-05 DU -1.17754 0.230437 DUDX -15121 -1.02262 6689.85 LINE MINIMIZER REDUCING GRADIENT FROM 13817.2 TO 13.8172 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 1862.0491 4344.9654 4830.0444 844.1255 -48.9989 -1106.0390 0.0000 37534.6729 0.0000 48260.8194 0.0000 48260.8194 48260.8194 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181985 DU 0 109.322 DUDX -13817.2 -13817.2 129762 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 1882.1790 4349.2852 4758.1920 832.0878 -48.9092 -1157.0127 0.0000 37534.5771 0.0000 48150.3992 0.0000 48150.3992 48150.3992 0.0000 LINE MINIMIZER BRACKET: DX 0.000181985 0.00163787 DU -1.09845 110.42 DUDX -13817.2 1701.06 129762 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 1882.6182 4349.4520 4758.2089 832.0051 -48.9081 -1157.5700 0.0000 37534.5760 0.0000 48150.3821 0.0000 48150.3821 48150.3821 0.0000 LINE MINIMIZER BRACKET: DX 0.00016198 2.00057e-05 DU -1.11554 0.017091 DUDX -13817.2 7.99091 1701.06 LINE MINIMIZER REDUCING GRADIENT FROM 15200.8 TO 15.2008 PRESSURE: 1810 0 0 0 0 0 0 0 0 0 GPRESSURE: 1810 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1810 1845.7417 4343.3291 4800.2555 834.8928 -48.9650 -1102.9523 0.0000 37534.6801 0.0000 48206.9819 0.0000 48206.9819 48206.9819 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135837 DU 0 56.5998 DUDX -15200.8 -15200.8 96660.9 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 1876.2434 4347.6898 4758.4669 831.9940 -48.9157 -1151.0276 0.0000 37534.5896 0.0000 48149.0405 0.0000 48149.0405 48149.0405 0.0000 LINE MINIMIZER BRACKET: DX 0.000181546 0.00117683 DU -1.34163 57.9414 DUDX -15200.8 389.689 96660.9 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 1876.8610 4347.8530 4758.3628 831.9894 -48.9149 -1151.6920 0.0000 37534.5882 0.0000 48149.0474 0.0000 48149.0474 48149.0474 0.0000 LINE MINIMIZER BRACKET: DX 1.81546e-05 0.00117683 DU -0.00696604 57.9414 DUDX -1160.89 389.689 96660.9 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 1876.3986 4347.7307 4758.4390 831.9927 -48.9155 -1151.1952 0.0000 37534.5892 0.0000 48149.0395 0.0000 48149.0395 48149.0395 0.0000 LINE MINIMIZER BRACKET: DX 1.35808e-05 4.57376e-06 DU -0.00792155 0.000955513 DUDX -1160.89 -0.777348 389.689 LINE MINIMIZER REDUCING GRADIENT FROM 23185.3 TO 23.1853 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 1861.4058 4345.2113 4830.4180 832.1183 -48.9342 -1124.8794 0.0000 37534.6956 0.0000 48230.0352 0.0000 48230.0352 48230.0352 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000813841 DU 0 80.9957 DUDX -23185.3 -23185.3 205023 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 1874.0623 4346.9828 4758.8220 831.6673 -48.9174 -1148.9403 0.0000 37534.5996 0.0000 48148.2763 0.0000 48148.2763 48148.2763 0.0000 LINE MINIMIZER BRACKET: DX 8.13841e-05 0.000732457 DU -0.76324 81.759 DUDX -23185.3 4283.02 205023 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 1874.4163 4347.0930 4758.6449 831.7128 -48.9171 -1149.2992 0.0000 37534.5980 0.0000 48148.2487 0.0000 48148.2487 48148.2487 0.0000 LINE MINIMIZER BRACKET: DX 6.86265e-05 1.27576e-05 DU -0.790807 0.0275678 DUDX -23185.3 35.3803 4283.02 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 1874.6086 4347.1534 4758.5675 831.7381 -48.9169 -1149.4914 0.0000 37534.5971 0.0000 48148.2563 0.0000 48148.2563 48148.2563 0.0000 LINE MINIMIZER BRACKET: DX 6.86265e-06 1.27576e-05 DU -0.00761879 0.0275678 DUDX -2258.82 35.3803 4283.02 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 1874.4355 4347.0990 4758.6366 831.7153 -48.9171 -1149.3184 0.0000 37534.5979 0.0000 48148.2487 0.0000 48148.2487 48148.2487 0.0000 LINE MINIMIZER BRACKET: DX 6.86265e-07 1.27576e-05 DU -2.71719e-05 0.0275678 DUDX -193.75 35.3803 4283.02 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 1874.4208 4347.0944 4758.6429 831.7134 -48.9171 -1149.3037 0.0000 37534.5980 0.0000 48148.2487 0.0000 48148.2487 48148.2487 0.0000 LINE MINIMIZER BRACKET: DX 1.61924e-07 1.27576e-05 DU -3.86255e-06 0.0275678 DUDX -18.6771 35.3803 4283.02 LINE MINIMIZER REDUCING GRADIENT FROM 17177 TO 17.177 PRESSURE: 1820 0 0 0 0 0 0 0 0 0 GPRESSURE: 1820 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1820 1890.3231 4341.3817 4789.9687 832.3947 -48.9504 -1162.7645 0.0000 37534.7159 0.0000 48177.0692 0.0000 48177.0692 48177.0692 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000970163 DU 0 28.8205 DUDX -17177 -17177 76419.5 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 1876.1773 4345.2439 4760.2114 831.4618 -48.9232 -1152.0640 0.0000 37534.6192 0.0000 48146.7264 0.0000 48146.7264 48146.7264 0.0000 LINE MINIMIZER BRACKET: DX 0.000177721 0.000792442 DU -1.52232 30.3428 DUDX -17177 41.4969 76419.5 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 1875.9785 4345.4127 4759.9699 831.4793 -48.9226 -1151.7940 0.0000 37534.6170 0.0000 48146.7409 0.0000 48146.7409 48146.7409 0.0000 LINE MINIMIZER BRACKET: DX 1.77721e-05 0.000792442 DU -0.014498 30.3428 DUDX -1679.07 41.4969 76419.5 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 1876.1572 4345.2606 4760.1864 831.4635 -48.9231 -1152.0371 0.0000 37534.6190 0.0000 48146.7265 0.0000 48146.7265 48146.7265 0.0000 LINE MINIMIZER BRACKET: DX 1.77721e-06 0.000792442 DU -0.00010831 30.3428 DUDX -130.547 41.4969 76419.5 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 1876.1732 4345.2473 4760.2063 831.4621 -48.9232 -1152.0585 0.0000 37534.6191 0.0000 48146.7264 0.0000 48146.7264 48146.7264 0.0000 LINE MINIMIZER BRACKET: DX 1.41725e-06 3.59959e-07 DU -0.0001293 2.099e-05 DUDX -130.547 6.65116 41.4969 LINE MINIMIZER REDUCING GRADIENT FROM 17200.3 TO 17.2003 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 1917.2745 4334.2523 4772.9860 836.5276 -48.9573 -1173.7890 0.0000 37534.6993 0.0000 48172.9934 0.0000 48172.9934 48172.9934 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000876535 DU 0 26.267 DUDX -17200.3 -17200.3 75889.2 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 1882.7385 4342.6439 4758.6432 832.0932 -48.9294 -1156.4421 0.0000 37534.6335 0.0000 48145.3809 0.0000 48145.3809 48145.3809 0.0000 LINE MINIMIZER BRACKET: DX 0.000159821 0.000716713 DU -1.34547 27.6125 DUDX -17200.3 323.818 75889.2 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 1882.0634 4342.8923 4758.7188 832.0242 -48.9288 -1156.0123 0.0000 37534.6321 0.0000 48145.3896 0.0000 48145.3896 48145.3896 0.0000 LINE MINIMIZER BRACKET: DX 1.59821e-05 0.000716713 DU -0.00873205 27.6125 DUDX -1418.18 323.818 75889.2 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 1882.6126 4342.6900 4758.6560 832.0803 -48.9293 -1156.3623 0.0000 37534.6333 0.0000 48145.3804 0.0000 48145.3804 48145.3804 0.0000 LINE MINIMIZER BRACKET: DX 1.30084e-05 2.9737e-06 DU -0.00919567 0.000463628 DUDX -1418.18 -0.125364 323.818 LINE MINIMIZER REDUCING GRADIENT FROM 13782.9 TO 13.7829 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 1909.4770 4339.7548 4772.6617 832.0331 -48.9652 -1178.2438 0.0000 37534.7207 0.0000 48161.4383 0.0000 48161.4383 48161.4383 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000985923 DU 0 16.0579 DUDX -13782.9 -13782.9 46478.2 PRESSURE: 1830 0 0 0 0 0 0 0 0 0 GPRESSURE: 1830 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1830 1887.9464 4341.4140 4758.6866 831.7966 -48.9376 -1161.7411 0.0000 37534.6531 0.0000 48143.8180 0.0000 48143.8180 48143.8180 0.0000 LINE MINIMIZER BRACKET: DX 0.000225953 0.000759969 DU -1.56243 17.6203 DUDX -13782.9 -39.739 46478.2 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 1889.8502 4341.0655 4759.1189 831.7376 -48.9404 -1163.5007 0.0000 37534.6598 0.0000 48143.9909 0.0000 48143.9909 48143.9909 0.0000 LINE MINIMIZER BRACKET: DX 0.000225953 7.59969e-05 DU -1.56243 0.172901 DUDX -13782.9 -39.739 4592.16 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 1888.1343 4341.3774 4758.7202 831.7898 -48.9379 -1161.9182 0.0000 37534.6537 0.0000 48143.8194 0.0000 48143.8194 48143.8194 0.0000 LINE MINIMIZER BRACKET: DX 0.000225953 7.59969e-06 DU -1.56243 0.0014026 DUDX -13782.9 -39.739 423.23 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 1887.9652 4341.4104 4758.6898 831.7959 -48.9376 -1161.7588 0.0000 37534.6531 0.0000 48143.8180 0.0000 48143.8180 48143.8180 0.0000 LINE MINIMIZER BRACKET: DX 7.59969e-07 6.83972e-06 DU -5.92027e-05 0.0014618 DUDX -39.739 6.55564 423.23 LINE MINIMIZER REDUCING GRADIENT FROM 13106.9 TO 13.1069 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 1883.3684 4339.6975 4776.8628 833.9488 -48.9921 -1157.4125 0.0000 37534.7276 0.0000 48162.2006 0.0000 48162.2006 48162.2006 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000944386 DU 0 18.3826 DUDX -13106.9 -13106.9 52389.9 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 1886.4089 4340.5776 4759.0786 831.9276 -48.9486 -1161.1503 0.0000 37534.6679 0.0000 48142.5617 0.0000 48142.5617 48142.5617 0.0000 LINE MINIMIZER BRACKET: DX 0.000190009 0.000754377 DU -1.25626 19.6389 DUDX -13106.9 -101.967 52389.9 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 1885.8793 4340.3153 4759.6838 832.0219 -48.9530 -1160.8716 0.0000 37534.6739 0.0000 48142.7496 0.0000 48142.7496 48142.7496 0.0000 LINE MINIMIZER BRACKET: DX 0.000190009 7.54377e-05 DU -1.25626 0.187924 DUDX -13106.9 -101.967 5085.25 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 1886.3537 4340.5496 4759.1276 831.9360 -48.9491 -1161.1234 0.0000 37534.6686 0.0000 48142.5629 0.0000 48142.5629 48142.5629 0.0000 LINE MINIMIZER BRACKET: DX 0.000190009 7.54377e-06 DU -1.25626 0.0012201 DUDX -13106.9 -101.967 416.133 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 1886.3982 4340.5721 4759.0879 831.9292 -48.9487 -1161.1451 0.0000 37534.6681 0.0000 48142.5616 0.0000 48142.5616 48142.5616 0.0000 LINE MINIMIZER BRACKET: DX 1.45849e-06 6.08529e-06 DU -5.28214e-05 0.00127292 DUDX -101.967 -1.8097 416.133 LINE MINIMIZER REDUCING GRADIENT FROM 22819.2 TO 22.8192 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 1872.5104 4342.3039 4797.8931 833.4870 -48.9739 -1147.0535 0.0000 37534.7111 0.0000 48184.8782 0.0000 48184.8782 48184.8782 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000599644 DU 0 42.3165 DUDX -22819.2 -22819.2 165734 PRESSURE: 1840 0 0 0 0 0 0 0 0 0 GPRESSURE: 1840 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1840 1884.2239 4340.5696 4758.8821 831.9242 -48.9518 -1159.6242 0.0000 37534.6731 0.0000 48141.6970 0.0000 48141.6970 48141.6970 0.0000 LINE MINIMIZER BRACKET: DX 7.32606e-05 0.000526383 DU -0.864675 43.1812 DUDX -22819.2 -694.9 165734 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 1882.7435 4340.6055 4759.5583 831.9526 -48.9540 -1158.4969 0.0000 37534.6768 0.0000 48142.0858 0.0000 48142.0858 48142.0858 0.0000 LINE MINIMIZER BRACKET: DX 7.32606e-05 5.26383e-05 DU -0.864675 0.38884 DUDX -22819.2 -694.9 15506.8 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 1884.0728 4340.5718 4758.9185 831.9258 -48.9520 -1159.5128 0.0000 37534.6735 0.0000 48141.6976 0.0000 48141.6976 48141.6976 0.0000 LINE MINIMIZER BRACKET: DX 7.32606e-05 5.26383e-06 DU -0.864675 0.000610717 DUDX -22819.2 -694.9 914.703 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 1884.1591 4340.5705 4758.8969 831.9249 -48.9519 -1159.5765 0.0000 37534.6733 0.0000 48141.6962 0.0000 48141.6962 48141.6962 0.0000 LINE MINIMIZER BRACKET: DX 2.25536e-06 3.00847e-06 DU -0.000777662 0.00138838 DUDX -694.9 -5.5482 914.703 LINE MINIMIZER REDUCING GRADIENT FROM 17745.3 TO 17.7453 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 1864.9287 4343.3018 4779.8765 834.4114 -48.9822 -1144.3845 0.0000 37534.6777 0.0000 48163.8294 0.0000 48163.8294 48163.8294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000727932 DU 0 22.1332 DUDX -17745.3 -17745.3 78714.4 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 1879.8861 4340.7158 4759.0472 832.1806 -48.9575 -1157.0475 0.0000 37534.6739 0.0000 48140.4985 0.0000 48140.4985 48140.4985 0.0000 LINE MINIMIZER BRACKET: DX 0.000134134 0.000593798 DU -1.19773 23.3309 DUDX -17745.3 -96.6713 78714.4 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 1878.0993 4340.8317 4759.6465 832.3227 -48.9600 -1155.8889 0.0000 37534.6743 0.0000 48140.7256 0.0000 48140.7256 48140.7256 0.0000 LINE MINIMIZER BRACKET: DX 0.000134134 5.93798e-05 DU -1.19773 0.227157 DUDX -17745.3 -96.6713 7748.13 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 1879.7045 4340.7259 4759.0924 832.1940 -48.9578 -1156.9328 0.0000 37534.6739 0.0000 48140.5002 0.0000 48140.5002 48140.5002 0.0000 LINE MINIMIZER BRACKET: DX 0.000134134 5.93798e-06 DU -1.19773 0.00171159 DUDX -17745.3 -96.6713 686.987 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 1879.8632 4340.7170 4759.0527 832.1823 -48.9576 -1157.0331 0.0000 37534.6739 0.0000 48140.4984 0.0000 48140.4984 48140.4984 0.0000 LINE MINIMIZER BRACKET: DX 7.45659e-07 5.19232e-06 DU -7.3975e-05 0.00178557 DUDX -96.6713 1.72579 686.987 LINE MINIMIZER REDUCING GRADIENT FROM 15964.3 TO 15.9643 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 1875.3370 4344.1103 4775.6247 836.7030 -48.9982 -1150.4063 0.0000 37534.5926 0.0000 48166.9630 0.0000 48166.9630 48166.9630 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000761548 DU 0 26.4646 DUDX -15964.3 -15964.3 84497 PRESSURE: 1850 0 0 0 0 0 0 0 0 0 GPRESSURE: 1850 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1850 1878.5577 4340.9489 4757.9166 832.6238 -48.9640 -1156.1873 0.0000 37534.6609 0.0000 48139.5566 0.0000 48139.5566 48139.5566 0.0000 LINE MINIMIZER BRACKET: DX 0.000119861 0.000641687 DU -0.941794 27.4064 DUDX -15964.3 225.606 84497 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 1878.6782 4340.9206 4757.9660 832.5751 -48.9634 -1156.2752 0.0000 37534.6622 0.0000 48139.5635 0.0000 48139.5635 48139.5635 0.0000 LINE MINIMIZER BRACKET: DX 1.19861e-05 0.000641687 DU -0.0069036 27.4064 DUDX -1387.35 225.606 84497 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 1878.5745 4340.9449 4757.9227 832.6169 -48.9639 -1156.1997 0.0000 37534.6611 0.0000 48139.5564 0.0000 48139.5564 48139.5564 0.0000 LINE MINIMIZER BRACKET: DX 1.02993e-05 1.68676e-06 DU -0.00710615 0.000202541 DUDX -1387.35 -1.29764 225.606 LINE MINIMIZER REDUCING GRADIENT FROM 11699.4 TO 11.6994 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 1890.8439 4343.9185 4790.4229 834.0916 -48.9998 -1177.5519 0.0000 37534.4664 0.0000 48167.1915 0.0000 48167.1915 48167.1915 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00097788 DU 0 27.6351 DUDX -11699.4 -11699.4 66969 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 1879.8696 4341.1335 4759.0671 832.5821 -48.9692 -1159.5810 0.0000 37534.6323 0.0000 48138.7343 0.0000 48138.7343 48138.7343 0.0000 LINE MINIMIZER BRACKET: DX 0.000143152 0.000834728 DU -0.822119 28.4572 DUDX -11699.4 203.762 66969 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 1879.7323 4341.1108 4758.8955 832.5816 -48.9687 -1159.2469 0.0000 37534.6352 0.0000 48138.7399 0.0000 48138.7399 48138.7399 0.0000 LINE MINIMIZER BRACKET: DX 1.43152e-05 0.000834728 DU -0.00562318 28.4572 DUDX -983.408 203.762 66969 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 1879.8460 4341.1296 4759.0369 832.5820 -48.9691 -1159.5240 0.0000 37534.6328 0.0000 48138.7340 0.0000 48138.7340 48138.7340 0.0000 LINE MINIMIZER BRACKET: DX 1.18705e-05 2.44471e-06 DU -0.00585618 0.000232996 DUDX -983.408 1.07548 203.762 LINE MINIMIZER REDUCING GRADIENT FROM 17956.5 TO 17.9565 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 1900.0857 4343.2876 4791.1729 832.7198 -48.9857 -1183.7012 0.0000 37534.3582 0.0000 48168.9373 0.0000 48168.9373 48168.9373 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000628864 DU 0 30.2033 DUDX -17956.5 -17956.5 110984 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 1882.1761 4341.2630 4759.6100 832.4260 -48.9714 -1163.1100 0.0000 37534.5952 0.0000 48137.9888 0.0000 48137.9888 48137.9888 0.0000 LINE MINIMIZER BRACKET: DX 8.55666e-05 0.000543297 DU -0.745239 30.9485 DUDX -17956.5 510.68 110984 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 1881.9371 4341.2474 4759.4967 832.4390 -48.9712 -1162.7557 0.0000 37534.5991 0.0000 48137.9924 0.0000 48137.9924 48137.9924 0.0000 LINE MINIMIZER BRACKET: DX 8.55666e-06 0.000543297 DU -0.00361123 30.9485 DUDX -1328.33 510.68 110984 PRESSURE: 1860 0 0 0 0 0 0 0 0 0 GPRESSURE: 1860 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1860 1882.1106 4341.2586 4759.5778 832.4295 -48.9714 -1163.0131 0.0000 37534.5963 0.0000 48137.9882 0.0000 48137.9882 48137.9882 0.0000 LINE MINIMIZER BRACKET: DX 6.21419e-06 2.34246e-06 DU -0.00416528 0.000554058 DUDX -1328.33 7.42521 510.68 LINE MINIMIZER REDUCING GRADIENT FROM 13617.2 TO 13.6172 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 1898.6761 4338.6965 4767.3778 836.4952 -49.0036 -1177.2178 0.0000 37534.2498 0.0000 48149.2741 0.0000 48149.2741 48149.2741 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000792764 DU 0 11.2859 DUDX -13617.2 -13617.2 41781.5 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 1885.5710 4340.2884 4758.8726 833.1859 -48.9793 -1166.7701 0.0000 37534.5114 0.0000 48136.6799 0.0000 48136.6799 48136.6799 0.0000 LINE MINIMIZER BRACKET: DX 0.000193787 0.000598977 DU -1.30829 12.5942 DUDX -13617.2 95.3949 41781.5 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 1885.2078 4340.3754 4758.8662 833.1033 -48.9785 -1166.4028 0.0000 37534.5198 0.0000 48136.6913 0.0000 48136.6913 48136.6913 0.0000 LINE MINIMIZER BRACKET: DX 1.93787e-05 0.000598977 DU -0.0113417 12.5942 DUDX -1270.89 95.3949 41781.5 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 1885.5345 4340.2970 4758.8712 833.1776 -48.9792 -1166.7334 0.0000 37534.5122 0.0000 48136.6798 0.0000 48136.6798 48136.6798 0.0000 LINE MINIMIZER BRACKET: DX 1.74408e-05 1.93787e-06 DU -0.011469 0.000127306 DUDX -1270.89 -41.1832 95.3949 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 1885.5416 4340.2953 4758.8715 833.1792 -48.9793 -1166.7405 0.0000 37534.5120 0.0000 48136.6798 0.0000 48136.6798 48136.6798 0.0000 LINE MINIMIZER BRACKET: DX 1.74408e-05 3.73363e-07 DU -0.011469 1.27334e-05 DUDX -1270.89 -41.1832 -14.8683 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 1885.5345 4340.2970 4758.8712 833.1776 -48.9792 -1166.7334 0.0000 37534.5122 0.0000 48136.6798 0.0000 48136.6798 48136.6798 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 13626.8 TO 13.6268 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 1880.9414 4339.7131 4772.8621 834.1862 -48.9751 -1160.5296 0.0000 37534.1293 0.0000 48152.3275 0.0000 48152.3275 48152.3275 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000770935 DU 0 15.6477 DUDX -13626.8 -13626.8 53579.5 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 1884.2318 4339.9319 4758.4776 833.1908 -48.9785 -1165.6522 0.0000 37534.4350 0.0000 48135.6364 0.0000 48135.6364 48135.6364 0.0000 LINE MINIMIZER BRACKET: DX 0.000154838 0.000616098 DU -1.04346 16.6912 DUDX -13626.8 137.608 53579.5 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 1884.3535 4339.9628 4758.4433 833.1851 -48.9785 -1165.7640 0.0000 37534.4427 0.0000 48135.6449 0.0000 48135.6449 48135.6449 0.0000 LINE MINIMIZER BRACKET: DX 1.54838e-05 0.000616098 DU -0.00853401 16.6912 DUDX -1235.51 137.608 53579.5 PRESSURE: 1870 0 0 0 0 0 0 0 0 0 GPRESSURE: 1870 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1870 1884.2439 4339.9349 4758.4734 833.1902 -48.9785 -1165.6634 0.0000 37534.4358 0.0000 48135.6363 0.0000 48135.6363 48135.6363 0.0000 LINE MINIMIZER BRACKET: DX 1.39354e-05 1.54838e-06 DU -0.00859244 5.84284e-05 DUDX -1235.51 0.336321 137.608 LINE MINIMIZER REDUCING GRADIENT FROM 22774.1 TO 22.7741 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 1865.3821 4337.8482 4788.6689 834.9707 -48.9860 -1149.6681 0.0000 37534.0458 0.0000 48162.2617 0.0000 48162.2617 48162.2617 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000505846 DU 0 26.6254 DUDX -22774.1 -22774.1 124907 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 1881.0748 4339.4089 4759.1284 833.2171 -48.9796 -1163.4445 0.0000 37534.3767 0.0000 48134.7819 0.0000 48134.7819 48134.7819 0.0000 LINE MINIMIZER BRACKET: DX 7.63843e-05 0.000429462 DU -0.854393 27.4798 DUDX -22774.1 399.122 124907 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 1881.3866 4339.4581 4758.9988 833.2105 -48.9795 -1163.6695 0.0000 37534.3826 0.0000 48134.7876 0.0000 48134.7876 48134.7876 0.0000 LINE MINIMIZER BRACKET: DX 7.63843e-06 0.000429462 DU -0.00573491 27.4798 DUDX -1916.67 399.122 124907 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 1881.1289 4339.4174 4759.1049 833.2159 -48.9796 -1163.4836 0.0000 37534.3777 0.0000 48134.7816 0.0000 48134.7816 48134.7816 0.0000 LINE MINIMIZER BRACKET: DX 6.31283e-06 1.3256e-06 DU -0.00602331 0.000288405 DUDX -1916.67 -2.7188 399.122 LINE MINIMIZER REDUCING GRADIENT FROM 12694.5 TO 12.6945 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 1852.9594 4335.6906 4777.2438 833.9685 -48.9933 -1134.1573 0.0000 37533.9524 0.0000 48150.6642 0.0000 48150.6642 48150.6642 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000886948 DU 0 15.8826 DUDX -12694.5 -12694.5 48869.5 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 1874.7067 4338.3054 4759.9187 833.1736 -48.9825 -1157.8100 0.0000 37534.2892 0.0000 48133.6012 0.0000 48133.6012 48133.6012 0.0000 LINE MINIMIZER BRACKET: DX 0.000183967 0.000702981 DU -1.18041 17.063 DUDX -12694.5 -117.489 48869.5 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 1872.3332 4337.9275 4760.6319 833.1847 -48.9836 -1155.5863 0.0000 37534.2555 0.0000 48133.7629 0.0000 48133.7629 48133.7629 0.0000 LINE MINIMIZER BRACKET: DX 0.000183967 7.02981e-05 DU -1.18041 0.161709 DUDX -12694.5 -117.489 4719.55 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 1874.4674 4338.2665 4759.9800 833.1740 -48.9826 -1157.5890 0.0000 37534.2859 0.0000 48133.6021 0.0000 48133.6021 48133.6021 0.0000 LINE MINIMIZER BRACKET: DX 0.000183967 7.02981e-06 DU -1.18041 0.000922272 DUDX -12694.5 -117.489 365.47 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 1874.6502 4338.2962 4759.9330 833.1737 -48.9825 -1157.7578 0.0000 37534.2884 0.0000 48133.6011 0.0000 48133.6011 48133.6011 0.0000 LINE MINIMIZER BRACKET: DX 1.6606e-06 5.36921e-06 DU -9.07481e-05 0.00101302 DUDX -117.489 -3.41868 365.47 LINE MINIMIZER REDUCING GRADIENT FROM 13125.5 TO 13.1255 PRESSURE: 1880 0 0 0 0 0 0 0 0 0 GPRESSURE: 1880 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1880 1861.2004 4332.5238 4802.0069 839.1428 -49.0195 -1139.9470 0.0000 37533.8426 0.0000 48179.7500 0.0000 48179.7500 48179.7500 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0008491 DU 0 46.1489 DUDX -13125.5 -13125.5 119345 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 1872.9703 4337.5483 4759.9051 833.5163 -48.9862 -1156.1389 0.0000 37534.2436 0.0000 48133.0585 0.0000 48133.0585 48133.0585 0.0000 LINE MINIMIZER BRACKET: DX 8.491e-05 0.00076419 DU -0.542597 46.6915 DUDX -13125.5 372.781 119345 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 1873.1350 4337.6214 4759.8655 833.4795 -48.9858 -1156.3024 0.0000 37534.2481 0.0000 48133.0612 0.0000 48133.0612 48133.0612 0.0000 LINE MINIMIZER BRACKET: DX 8.491e-06 0.00076419 DU -0.00266194 46.6915 DUDX -984.037 372.781 119345 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 1873.0150 4337.5681 4759.8934 833.5062 -48.9861 -1156.1834 0.0000 37534.2449 0.0000 48133.0582 0.0000 48133.0582 48133.0582 0.0000 LINE MINIMIZER BRACKET: DX 6.1849e-06 2.30611e-06 DU -0.00300133 0.000339387 DUDX -984.037 4.13832 372.781 LINE MINIMIZER REDUCING GRADIENT FROM 11281.9 TO 11.2819 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 1885.4113 4334.4145 4782.2708 838.1697 -49.0108 -1157.1253 0.0000 37533.7694 0.0000 48167.8997 0.0000 48167.8997 48167.8997 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000979343 DU 0 34.8415 DUDX -11281.9 -11281.9 82933.8 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 1873.9675 4336.9410 4758.8330 833.8709 -48.9891 -1156.4289 0.0000 37534.1873 0.0000 48132.3816 0.0000 48132.3816 48132.3816 0.0000 LINE MINIMIZER BRACKET: DX 0.000117897 0.000861446 DU -0.676538 35.518 DUDX -11281.9 -173.74 82933.8 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 1874.7572 4336.5258 4758.6964 834.1707 -48.9913 -1156.5854 0.0000 37534.1455 0.0000 48132.7189 0.0000 48132.7189 48132.7189 0.0000 LINE MINIMIZER BRACKET: DX 0.000117897 8.61446e-05 DU -0.676538 0.337254 DUDX -11281.9 -173.74 8009.07 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 1874.0429 4336.8978 4758.7950 833.8996 -48.9893 -1156.4454 0.0000 37534.1832 0.0000 48132.3838 0.0000 48132.3838 48132.3838 0.0000 LINE MINIMIZER BRACKET: DX 0.000117897 8.61446e-06 DU -0.676538 0.0021247 DUDX -11281.9 -173.74 642.153 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 1873.9830 4336.9320 4758.8247 833.8768 -48.9891 -1156.4324 0.0000 37534.1865 0.0000 48132.3816 0.0000 48132.3816 48132.3816 0.0000 LINE MINIMIZER BRACKET: DX 1.78013e-06 6.83433e-06 DU -6.8138e-05 0.00219284 DUDX -173.74 -5.18544 642.153 LINE MINIMIZER REDUCING GRADIENT FROM 8138.77 TO 8.13877 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 1905.4534 4333.8650 4801.4569 839.7396 -49.0356 -1182.6865 0.0000 37533.7190 0.0000 48182.5118 0.0000 48182.5118 48182.5118 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135112 DU 0 50.1302 DUDX -8138.77 -8138.77 81823.5 PRESSURE: 1890 0 0 0 0 0 0 0 0 0 GPRESSURE: 1890 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1890 1876.5579 4336.3761 4758.9346 834.1966 -48.9938 -1159.3213 0.0000 37534.1395 0.0000 48131.8897 0.0000 48131.8897 48131.8897 0.0000 LINE MINIMIZER BRACKET: DX 0.000135112 0.00121601 DU -0.491845 50.6221 DUDX -8138.77 867.913 81823.5 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 1876.2947 4336.4292 4758.8824 834.1619 -48.9933 -1159.0350 0.0000 37534.1442 0.0000 48131.8841 0.0000 48131.8841 48131.8841 0.0000 LINE MINIMIZER BRACKET: DX 0.000121601 1.35112e-05 DU -0.497438 0.00559328 DUDX -8138.77 -35.1474 867.913 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 1876.3210 4336.4239 4758.8872 834.1654 -48.9934 -1159.0637 0.0000 37534.1438 0.0000 48131.8842 0.0000 48131.8842 48131.8842 0.0000 LINE MINIMIZER BRACKET: DX 0.000121601 1.35112e-06 DU -0.497438 0.000108165 DUDX -8138.77 -35.1474 55.1364 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 1876.2988 4336.4284 4758.8831 834.1625 -48.9933 -1159.0394 0.0000 37534.1441 0.0000 48131.8841 0.0000 48131.8841 48131.8841 0.0000 LINE MINIMIZER BRACKET: DX 2.06108e-07 1.14502e-06 DU -2.77769e-05 0.000135942 DUDX -35.1474 -21.3753 55.1364 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 1876.3010 4336.4280 4758.8835 834.1627 -48.9933 -1159.0418 0.0000 37534.1441 0.0000 48131.8841 0.0000 48131.8841 48131.8841 0.0000 LINE MINIMIZER BRACKET: DX 2.06108e-07 1.14502e-07 DU -2.77769e-05 2.29265e-08 DUDX -35.1474 -21.3753 -13.7243 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 1876.2988 4336.4284 4758.8831 834.1625 -48.9933 -1159.0394 0.0000 37534.1441 0.0000 48131.8841 0.0000 48131.8841 48131.8841 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 8563.35 TO 8.56335 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 1913.6974 4331.8765 4810.0567 836.7413 -49.0165 -1186.9757 0.0000 37533.6695 0.0000 48190.0493 0.0000 48190.0493 48190.0493 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129043 DU 0 58.1652 DUDX -8563.35 -8563.35 96253.6 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 1879.4181 4335.7515 4759.1592 834.1945 -48.9957 -1162.1361 0.0000 37534.0964 0.0000 48131.4879 0.0000 48131.4879 48131.4879 0.0000 LINE MINIMIZER BRACKET: DX 0.000129043 0.00116139 DU -0.396215 58.5614 DUDX -8563.35 2424.2 96253.6 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 1878.7181 4335.8966 4759.0027 834.1831 -48.9952 -1161.4589 0.0000 37534.1070 0.0000 48131.4535 0.0000 48131.4535 48131.4535 0.0000 LINE MINIMIZER BRACKET: DX 0.000100576 2.84667e-05 DU -0.430653 0.0344378 DUDX -8563.35 -0.109616 2424.2 LINE MINIMIZER REDUCING GRADIENT FROM 8712.07 TO 8.71207 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 1901.1976 4327.3411 4803.1774 840.2648 -49.0368 -1177.1710 0.0000 37533.6620 0.0000 48179.4350 0.0000 48179.4350 48179.4350 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127309 DU 0 47.9816 DUDX -8712.07 -8712.07 81796.1 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1900 1880.3782 4334.7737 4759.4386 834.5443 -48.9994 -1163.2415 0.0000 37534.0622 0.0000 48130.9562 0.0000 48130.9562 48130.9562 0.0000 LINE MINIMIZER BRACKET: DX 0.000127309 0.00114578 DU -0.497256 48.4788 DUDX -8712.07 886.509 81796.1 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 1880.2064 4334.8834 4759.3533 834.5056 -48.9989 -1163.0654 0.0000 37534.0667 0.0000 48130.9510 0.0000 48130.9510 48130.9510 0.0000 LINE MINIMIZER BRACKET: DX 0.000114578 1.27309e-05 DU -0.502449 0.00519294 DUDX -8712.07 -69.3966 886.509 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 1880.2235 4334.8724 4759.3614 834.5095 -48.9990 -1163.0830 0.0000 37534.0663 0.0000 48130.9510 0.0000 48130.9510 48130.9510 0.0000 LINE MINIMIZER BRACKET: DX 0.000114578 1.27309e-06 DU -0.502449 1.26833e-05 DUDX -8712.07 -69.3966 26.2348 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 1880.2139 4334.8786 4759.3568 834.5073 -48.9990 -1163.0731 0.0000 37534.0665 0.0000 48130.9510 0.0000 48130.9510 48130.9510 0.0000 LINE MINIMIZER BRACKET: DX 5.56633e-07 7.16455e-07 DU -1.334e-05 2.60233e-05 DUDX -69.3966 -27.5825 26.2348 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 1880.2160 4334.8772 4759.3578 834.5078 -48.9990 -1163.0752 0.0000 37534.0664 0.0000 48130.9510 0.0000 48130.9510 48130.9510 0.0000 LINE MINIMIZER BRACKET: DX 5.56633e-07 1.54618e-07 DU -1.334e-05 8.49544e-06 DUDX -69.3966 -27.5825 -15.968 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 1880.2139 4334.8786 4759.3568 834.5073 -48.9990 -1163.0731 0.0000 37534.0665 0.0000 48130.9510 0.0000 48130.9510 48130.9510 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6835.08 TO 6.83508 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 1870.5948 4330.7980 4792.0546 840.8123 -49.0355 -1146.8250 0.0000 37533.6740 0.0000 48172.0733 0.0000 48172.0733 48172.0733 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164521 DU 0 41.1223 DUDX -6835.08 -6835.08 55366.5 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 1878.6160 4334.1430 4759.1382 834.9375 -49.0029 -1161.4882 0.0000 37534.0241 0.0000 48130.3676 0.0000 48130.3676 48130.3676 0.0000 LINE MINIMIZER BRACKET: DX 0.000176642 0.00146856 DU -0.583355 41.7056 DUDX -6835.08 220.409 55366.5 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 1878.7698 4334.2133 4759.1177 834.8917 -49.0025 -1161.6484 0.0000 37534.0284 0.0000 48130.3700 0.0000 48130.3700 48130.3700 0.0000 LINE MINIMIZER BRACKET: DX 1.76642e-05 0.00146856 DU -0.00238487 41.7056 DUDX -482.395 220.409 55366.5 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 1878.6636 4334.1647 4759.1308 834.9232 -49.0028 -1161.5379 0.0000 37534.0253 0.0000 48130.3670 0.0000 48130.3670 48130.3670 0.0000 LINE MINIMIZER BRACKET: DX 1.21871e-05 5.47708e-06 DU -0.00303814 0.00065327 DUDX -482.395 2.56221 220.409 LINE MINIMIZER REDUCING GRADIENT FROM 12313.4 TO 12.3134 PRESSURE: 1910 0 0 0 0 0 0 0 0 0 GPRESSURE: 1910 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1910 1851.7314 4330.7294 4832.3923 843.4347 -49.0561 -1135.7788 0.0000 37533.6476 0.0000 48207.1004 0.0000 48207.1004 48207.1004 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00111405 DU 0 76.7335 DUDX -12313.4 -12313.4 137330 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 1875.4244 4333.5515 4759.8614 835.4091 -49.0081 -1159.2230 0.0000 37533.9873 0.0000 48130.0025 0.0000 48130.0025 48130.0025 0.0000 LINE MINIMIZER BRACKET: DX 0.000111405 0.00100264 DU -0.364456 77.0979 DUDX -12313.4 5717.29 137330 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 1876.4415 4333.7404 4759.4467 835.2448 -49.0064 -1159.9655 0.0000 37533.9995 0.0000 48129.9009 0.0000 48129.9009 48129.9009 0.0000 LINE MINIMIZER BRACKET: DX 7.59754e-05 3.54295e-05 DU -0.466072 0.101615 DUDX -12313.4 18.1741 5717.29 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 1876.6612 4333.7816 4759.3798 835.2107 -49.0061 -1160.1239 0.0000 37534.0021 0.0000 48129.9055 0.0000 48129.9055 48129.9055 0.0000 LINE MINIMIZER BRACKET: DX 7.59754e-06 3.54295e-05 DU -0.00456319 0.101615 DUDX -1208.57 18.1741 5717.29 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 1876.4634 4333.7445 4759.4396 835.2414 -49.0064 -1159.9813 0.0000 37533.9997 0.0000 48129.9009 0.0000 48129.9009 48129.9009 0.0000 LINE MINIMIZER BRACKET: DX 7.59754e-07 3.54295e-05 DU -1.66459e-05 0.101615 DUDX -104.43 18.1741 5717.29 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 1876.4465 4333.7413 4759.4451 835.2440 -49.0064 -1159.9690 0.0000 37533.9995 0.0000 48129.9009 0.0000 48129.9009 48129.9009 0.0000 LINE MINIMIZER BRACKET: DX 5.87516e-07 1.72238e-07 DU -6.43402e-05 4.76943e-05 DUDX -104.43 -9.61904 18.1741 LINE MINIMIZER REDUCING GRADIENT FROM 7358.99 TO 7.35899 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 1847.4747 4331.7019 4820.5818 837.9614 -49.0282 -1125.9228 0.0000 37533.5518 0.0000 48196.3206 0.0000 48196.3206 48196.3206 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192946 DU 0 66.4198 DUDX -7358.99 -7358.99 74706.3 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 1872.9622 4333.2301 4759.9126 835.2307 -49.0086 -1156.9784 0.0000 37533.9544 0.0000 48129.3031 0.0000 48129.3031 48129.3031 0.0000 LINE MINIMIZER BRACKET: DX 0.000192946 0.00173651 DU -0.597778 67.0176 DUDX -7358.99 1161.45 74706.3 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 1873.4296 4333.2958 4759.7728 835.2288 -49.0083 -1157.3914 0.0000 37533.9605 0.0000 48129.2878 0.0000 48129.2878 48129.2878 0.0000 LINE MINIMIZER BRACKET: DX 0.000166641 2.63048e-05 DU -0.613093 0.0153149 DUDX -7358.99 0.47135 1161.45 LINE MINIMIZER REDUCING GRADIENT FROM 10880.2 TO 10.8802 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 1861.8492 4325.3103 4824.6129 846.8330 -49.0749 -1136.4902 0.0000 37533.4706 0.0000 48206.5108 0.0000 48206.5108 48206.5108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133507 DU 0 77.2231 DUDX -10880.2 -10880.2 120073 PRESSURE: 1920 0 0 0 0 0 0 0 0 0 GPRESSURE: 1920 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1920 1871.6168 4332.1200 4759.8168 835.9635 -49.0150 -1155.6145 0.0000 37533.9112 0.0000 48128.7989 0.0000 48128.7989 48128.7989 0.0000 LINE MINIMIZER BRACKET: DX 0.000133507 0.00120157 DU -0.48892 77.712 DUDX -10880.2 3553.64 120073 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 1872.0497 4332.4018 4759.6639 835.7734 -49.0134 -1156.0584 0.0000 37533.9233 0.0000 48128.7404 0.0000 48128.7404 48128.7404 0.0000 LINE MINIMIZER BRACKET: DX 0.000100632 3.2875e-05 DU -0.547392 0.0584716 DUDX -10880.2 0.905006 3553.64 LINE MINIMIZER REDUCING GRADIENT FROM 9388.51 TO 9.38851 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 1893.7628 4326.3163 4827.2621 844.5032 -49.0520 -1165.5660 0.0000 37533.3738 0.0000 48210.6002 0.0000 48210.6002 48210.6002 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00160422 DU 0 81.8599 DUDX -9388.51 -9388.51 110401 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 1873.5017 4331.3893 4759.4156 836.2848 -49.0173 -1157.2426 0.0000 37533.8681 0.0000 48128.1997 0.0000 48128.1997 48128.1997 0.0000 LINE MINIMIZER BRACKET: DX 0.000160422 0.0014438 DU -0.5407 82.4006 DUDX -9388.51 2668.29 110401 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 1873.1671 4331.6052 4759.3368 836.1650 -49.0164 -1156.9855 0.0000 37533.8803 0.0000 48128.1525 0.0000 48128.1525 48128.1525 0.0000 LINE MINIMIZER BRACKET: DX 0.00012498 3.54419e-05 DU -0.58787 0.0471705 DUDX -9388.51 -6.05496 2668.29 LINE MINIMIZER REDUCING GRADIENT FROM 11085.5 TO 11.0855 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 1910.6667 4329.1764 4833.2741 844.0235 -49.0431 -1196.3393 0.0000 37533.3089 0.0000 48205.0671 0.0000 48205.0671 48205.0671 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00141569 DU 0 76.9146 DUDX -11085.5 -11085.5 117880 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 1876.1431 4330.8858 4760.3707 836.5788 -49.0190 -1161.2782 0.0000 37533.8228 0.0000 48127.5039 0.0000 48127.5039 48127.5039 0.0000 LINE MINIMIZER BRACKET: DX 0.000141569 0.00127412 DU -0.6486 77.5632 DUDX -11085.5 1948.1 117880 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 1875.6883 4330.9864 4760.1272 836.5118 -49.0187 -1160.6430 0.0000 37533.8314 0.0000 48127.4834 0.0000 48127.4834 48127.4834 0.0000 LINE MINIMIZER BRACKET: DX 0.000120451 2.11185e-05 DU -0.669135 0.0205346 DUDX -11085.5 -5.92727 1948.1 LINE MINIMIZER REDUCING GRADIENT FROM 9597.62 TO 9.59762 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 1922.4145 4329.4965 4866.2745 845.7094 -49.0014 -1195.7524 0.0000 37533.1810 0.0000 48252.3221 0.0000 48252.3221 48252.3221 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171514 DU 0 124.839 DUDX -9597.62 -9597.62 152798 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 1879.5450 4330.4231 4760.1291 836.9794 -49.0169 -1164.5943 0.0000 37533.7658 0.0000 48127.2313 0.0000 48127.2313 48127.2313 0.0000 LINE MINIMIZER BRACKET: DX 0.000171514 0.00154363 DU -0.252127 125.091 DUDX -9597.62 6720.14 152798 PRESSURE: 1930 0 0 0 0 0 0 0 0 0 GPRESSURE: 1930 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1930 1877.9408 4330.6428 4759.8468 836.7759 -49.0176 -1162.9855 0.0000 37533.7927 0.0000 48126.9958 0.0000 48126.9958 48126.9958 0.0000 LINE MINIMIZER BRACKET: DX 0.000101149 7.03649e-05 DU -0.487573 0.235446 DUDX -9597.62 -18.9472 6720.14 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 1878.0998 4330.6201 4759.8573 836.7955 -49.0176 -1163.1471 0.0000 37533.7900 0.0000 48126.9980 0.0000 48126.9980 48126.9980 0.0000 LINE MINIMIZER BRACKET: DX 0.000101149 7.03649e-06 DU -0.487573 0.00222609 DUDX -9597.62 -18.9472 652.409 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 1877.9567 4330.6405 4759.8477 836.7779 -49.0176 -1163.0017 0.0000 37533.7924 0.0000 48126.9958 0.0000 48126.9958 48126.9958 0.0000 LINE MINIMIZER BRACKET: DX 7.03649e-07 6.33284e-06 DU -2.0338e-06 0.00222813 DUDX -18.9472 48.1613 652.409 LINE MINIMIZER REDUCING GRADIENT FROM 10000.4 TO 10.0004 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 1910.6487 4323.3714 4836.6406 856.0049 -49.0342 -1179.5533 0.0000 37533.0826 0.0000 48231.1607 0.0000 48231.1607 48231.1607 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00171865 DU 0 104.165 DUDX -10000.4 -10000.4 127913 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 1880.3887 4329.3299 4759.1267 838.1428 -49.0193 -1165.1881 0.0000 37533.7209 0.0000 48126.5017 0.0000 48126.5017 48126.5017 0.0000 LINE MINIMIZER BRACKET: DX 0.000171865 0.00154678 DU -0.494114 104.659 DUDX -10000.4 4271.11 127913 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 1879.6424 4329.7080 4759.1440 837.7217 -49.0188 -1164.5474 0.0000 37533.7422 0.0000 48126.3922 0.0000 48126.3922 48126.3922 0.0000 LINE MINIMIZER BRACKET: DX 0.000120504 5.13602e-05 DU -0.603641 0.109527 DUDX -10000.4 -6.93461 4271.11 LINE MINIMIZER REDUCING GRADIENT FROM 8436.28 TO 8.43628 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 1881.5393 4321.5216 4896.3633 847.4642 -48.9920 -1150.9340 0.0000 37532.9178 0.0000 48279.8803 0.0000 48279.8803 48279.8803 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00220003 DU 0 153.488 DUDX -8436.28 -8436.28 141649 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 1878.7479 4328.3161 4760.2701 838.1072 -49.0162 -1163.7716 0.0000 37533.6591 0.0000 48126.3126 0.0000 48126.3126 48126.3126 0.0000 LINE MINIMIZER BRACKET: DX 0.000220003 0.00198003 DU -0.0796024 153.568 DUDX -8436.28 7736.72 141649 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 1879.1452 4328.9651 4759.3663 837.9066 -49.0174 -1164.1580 0.0000 37533.6988 0.0000 48125.9066 0.0000 48125.9066 48125.9066 0.0000 LINE MINIMIZER BRACKET: DX 0.000114916 0.000105087 DU -0.485601 0.405998 DUDX -8436.28 -6.60828 7736.72 LINE MINIMIZER REDUCING GRADIENT FROM 10204.2 TO 10.2042 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 1853.1748 4320.0425 4898.5316 849.5636 -49.0185 -1131.0296 0.0000 37532.7609 0.0000 48274.0253 0.0000 48274.0253 48274.0253 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00194078 DU 0 148.119 DUDX -10204.2 -10204.2 152632 PRESSURE: 1940 0 0 0 0 0 0 0 0 0 GPRESSURE: 1940 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1940 1875.2203 4327.3022 4761.7749 838.4326 -49.0176 -1161.5964 0.0000 37533.6043 0.0000 48125.7203 0.0000 48125.7203 48125.7203 0.0000 LINE MINIMIZER BRACKET: DX 0.000194078 0.0017467 DU -0.186292 148.305 DUDX -10204.2 8281.94 152632 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 1876.9426 4328.0266 4760.3481 838.1780 -49.0175 -1162.7643 0.0000 37533.6466 0.0000 48125.3601 0.0000 48125.3601 48125.3601 0.0000 LINE MINIMIZER BRACKET: DX 0.000107118 8.696e-05 DU -0.546505 0.360213 DUDX -10204.2 0.784924 8281.94 LINE MINIMIZER REDUCING GRADIENT FROM 9079 TO 9.079 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 1855.9432 4322.2399 4883.5934 853.1730 -48.9867 -1113.9169 0.0000 37532.4537 0.0000 48284.4996 0.0000 48284.4996 48284.4996 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00236053 DU 0 159.14 DUDX -9079 -9079 137434 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 1873.2430 4326.5854 4760.3345 838.9709 -49.0146 -1158.5289 0.0000 37533.5265 0.0000 48125.1168 0.0000 48125.1168 48125.1168 0.0000 LINE MINIMIZER BRACKET: DX 0.000236053 0.00212448 DU -0.243227 159.383 DUDX -9079 7012.03 137434 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 1874.8124 4327.1904 4759.9774 838.6053 -49.0159 -1160.3927 0.0000 37533.5787 0.0000 48124.7557 0.0000 48124.7557 48124.7557 0.0000 LINE MINIMIZER BRACKET: DX 0.000133148 0.000102905 DU -0.604351 0.361123 DUDX -9079 1.86485 7012.03 LINE MINIMIZER REDUCING GRADIENT FROM 9870.21 TO 9.87021 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 1873.9536 4320.1183 4916.1708 864.0314 -48.9949 -1141.0755 0.0000 37532.2660 0.0000 48316.4699 0.0000 48316.4699 48316.4699 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215124 DU 0 191.714 DUDX -9870.21 -9870.21 164560 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 1873.2783 4325.6719 4760.4898 840.2784 -49.0138 -1158.9840 0.0000 37533.4466 0.0000 48125.1671 0.0000 48125.1671 48125.1671 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000215124 DU 0 0.411367 DUDX -9870.21 -9870.21 13606.8 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 1874.1312 4326.5340 4759.6774 839.2785 -49.0150 -1159.8167 0.0000 37533.5234 0.0000 48124.3127 0.0000 48124.3127 48124.3127 0.0000 LINE MINIMIZER BRACKET: DX 9.01053e-05 0.000125019 DU -0.442962 0.854329 DUDX -9870.21 25.362 13606.8 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 1874.1968 4326.5983 4759.6739 839.2094 -49.0151 -1159.8752 0.0000 37533.5289 0.0000 48124.3170 0.0000 48124.3170 48124.3170 0.0000 LINE MINIMIZER BRACKET: DX 9.01053e-06 0.000125019 DU -0.00420938 0.854329 DUDX -960.846 25.362 13606.8 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 1874.1377 4326.5404 4759.6767 839.2716 -49.0150 -1159.8226 0.0000 37533.5240 0.0000 48124.3128 0.0000 48124.3128 48124.3128 0.0000 LINE MINIMIZER BRACKET: DX 9.01053e-07 0.000125019 DU -6.35237e-05 0.854329 DUDX -73.2206 25.362 13606.8 PRESSURE: 1950 0 0 0 0 0 0 0 0 0 GPRESSURE: 1950 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1950 1874.1320 4326.5348 4759.6773 839.2776 -49.0150 -1159.8175 0.0000 37533.5235 0.0000 48124.3128 0.0000 48124.3128 48124.3128 0.0000 LINE MINIMIZER BRACKET: DX 1.19196e-07 0.000125019 DU -4.24366e-05 0.854329 DUDX 12.3215 25.362 13606.8 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 1874.1312 4326.5340 4759.6774 839.2785 -49.0150 -1159.8167 0.0000 37533.5234 0.0000 48124.3127 0.0000 48124.3127 48124.3127 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 8954.94 TO 8.95494 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 1906.7397 4326.0025 4852.6816 851.1769 -48.9227 -1178.5306 0.0000 37532.1175 0.0000 48241.2649 0.0000 48241.2649 48241.2649 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00226227 DU 0 116.952 DUDX -8954.94 -8954.94 107597 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 1876.1299 4325.7526 4759.9275 839.9188 -49.0059 -1162.3653 0.0000 37533.3820 0.0000 48123.7396 0.0000 48123.7396 48123.7396 0.0000 LINE MINIMIZER BRACKET: DX 0.000226227 0.00203604 DU -0.573101 117.525 DUDX -8954.94 3863.8 107597 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 1875.4969 4325.9718 4759.6223 839.7122 -49.0087 -1161.6119 0.0000 37533.4246 0.0000 48123.6072 0.0000 48123.6072 48123.6072 0.0000 LINE MINIMIZER BRACKET: DX 0.000157907 6.83195e-05 DU -0.705497 0.132395 DUDX -8954.94 8.4067 3863.8 LINE MINIMIZER REDUCING GRADIENT FROM 10174.7 TO 10.1747 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 1915.9379 4326.7069 4897.2475 852.2577 -48.9828 -1199.4162 0.0000 37532.0079 0.0000 48275.7589 0.0000 48275.7589 48275.7589 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192289 DU 0 152.152 DUDX -10174.7 -10174.7 149633 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 1878.3630 4325.4012 4761.4248 840.2917 -49.0062 -1166.1169 0.0000 37533.2822 0.0000 48123.6398 0.0000 48123.6398 48123.6398 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000192289 DU 0 0.0325343 DUDX -10174.7 -10174.7 10454.7 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 1876.8743 4325.6743 4760.1045 839.9758 -49.0074 -1163.8487 0.0000 37533.3545 0.0000 48123.1274 0.0000 48123.1274 48123.1274 0.0000 LINE MINIMIZER BRACKET: DX 9.4572e-05 9.77172e-05 DU -0.479884 0.512419 DUDX -10174.7 15.0445 10454.7 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 1876.7338 4325.7026 4760.0209 839.9476 -49.0076 -1163.6268 0.0000 37533.3616 0.0000 48123.1321 0.0000 48123.1321 48123.1321 0.0000 LINE MINIMIZER BRACKET: DX 9.4572e-06 9.77172e-05 DU -0.00471718 0.512419 DUDX -1000.73 15.0445 10454.7 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 1876.8602 4325.6771 4760.0958 839.9730 -49.0075 -1163.8265 0.0000 37533.3553 0.0000 48123.1274 0.0000 48123.1274 48123.1274 0.0000 LINE MINIMIZER BRACKET: DX 9.4572e-07 9.77172e-05 DU -8.31558e-05 0.512419 DUDX -86.4959 15.0445 10454.7 PRESSURE: 1960 0 0 0 0 0 0 0 0 0 GPRESSURE: 1960 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1960 1876.8729 4325.6746 4760.1036 839.9756 -49.0074 -1163.8465 0.0000 37533.3547 0.0000 48123.1274 0.0000 48123.1274 48123.1274 0.0000 LINE MINIMIZER BRACKET: DX 9.4572e-08 9.77172e-05 DU -4.07825e-05 0.512419 DUDX 4.89079 15.0445 10454.7 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 1876.8743 4325.6743 4760.1045 839.9758 -49.0074 -1163.8487 0.0000 37533.3545 0.0000 48123.1274 0.0000 48123.1274 48123.1274 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 10280.6 TO 10.2806 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 1916.5144 4328.9316 4864.9284 843.8518 -48.9902 -1196.0031 0.0000 37531.9134 0.0000 48241.1463 0.0000 48241.1463 48241.1463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183863 DU 0 118.019 DUDX -10280.6 -10280.6 134678 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 1879.7992 4325.4545 4761.0052 839.8225 -49.0058 -1167.6399 0.0000 37533.2097 0.0000 48122.6456 0.0000 48122.6456 48122.6456 0.0000 LINE MINIMIZER BRACKET: DX 0.000183863 0.00165477 DU -0.481777 118.501 DUDX -10280.6 5041.58 134678 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 1878.8116 4325.5135 4760.4646 839.8596 -49.0063 -1166.4072 0.0000 37533.2573 0.0000 48122.4931 0.0000 48122.4931 48122.4931 0.0000 LINE MINIMIZER BRACKET: DX 0.000123371 6.04916e-05 DU -0.634291 0.152514 DUDX -10280.6 -0.503919 5041.58 LINE MINIMIZER REDUCING GRADIENT FROM 7804.16 TO 7.80416 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 1886.9262 4322.5749 4886.2413 851.8803 -49.0384 -1174.1287 0.0000 37531.8659 0.0000 48256.3214 0.0000 48256.3214 48256.3214 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232715 DU 0 133.828 DUDX -7804.16 -7804.16 112209 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 1878.5091 4324.8022 4761.9602 840.4424 -49.0096 -1167.4777 0.0000 37533.1175 0.0000 48122.3440 0.0000 48122.3440 48122.3440 0.0000 LINE MINIMIZER BRACKET: DX 0.000232715 0.00209444 DU -0.149097 133.977 DUDX -7804.16 6521.04 112209 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 1878.6164 4325.1150 4760.9340 840.1586 -49.0081 -1166.9986 0.0000 37533.1812 0.0000 48121.9984 0.0000 48121.9984 48121.9984 0.0000 LINE MINIMIZER BRACKET: DX 0.000126767 0.000105948 DU -0.494654 0.345558 DUDX -7804.16 0.650076 6521.04 LINE MINIMIZER REDUCING GRADIENT FROM 13148.9 TO 13.1489 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 1872.7201 4325.6080 4854.0688 847.9179 -49.0126 -1150.5971 0.0000 37531.8210 0.0000 48232.5261 0.0000 48232.5261 48232.5261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00151168 DU 0 110.528 DUDX -13148.9 -13148.9 154084 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 1876.7121 4324.7874 4761.0185 840.4684 -49.0086 -1165.6736 0.0000 37533.0444 0.0000 48121.3484 0.0000 48121.3484 48121.3484 0.0000 LINE MINIMIZER BRACKET: DX 0.000151168 0.00136051 DU -0.649972 111.178 DUDX -13148.9 4571.08 154084 PRESSURE: 1970 0 0 0 0 0 0 0 0 0 GPRESSURE: 1970 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1970 1877.1749 4324.8638 4760.7928 840.3787 -49.0085 -1166.0217 0.0000 37533.0796 0.0000 48121.2596 0.0000 48121.2596 48121.2596 0.0000 LINE MINIMIZER BRACKET: DX 0.00011222 3.89482e-05 DU -0.738864 0.0888925 DUDX -13148.9 -4.966 4571.08 LINE MINIMIZER REDUCING GRADIENT FROM 10626.9 TO 10.6269 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 1850.3537 4327.0780 4863.3691 854.6288 -49.0585 -1136.9670 0.0000 37531.8215 0.0000 48241.2257 0.0000 48241.2257 48241.2257 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00181597 DU 0 119.966 DUDX -10626.9 -10626.9 132109 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 1873.4337 4324.8141 4760.9164 841.2439 -49.0136 -1163.5196 0.0000 37532.9532 0.0000 48120.8281 0.0000 48120.8281 48120.8281 0.0000 LINE MINIMIZER BRACKET: DX 0.000181597 0.00163437 DU -0.431455 120.398 DUDX -10626.9 5878.82 132109 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 1874.7390 4324.8252 4760.5876 840.9204 -49.0118 -1164.4207 0.0000 37532.9982 0.0000 48120.6380 0.0000 48120.6380 48120.6380 0.0000 LINE MINIMIZER BRACKET: DX 0.000116932 6.46645e-05 DU -0.621539 0.190083 DUDX -10626.9 -1.10618 5878.82 LINE MINIMIZER REDUCING GRADIENT FROM 12728.1 TO 12.7281 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 1849.9134 4326.4956 4849.4416 846.6554 -49.0326 -1135.3003 0.0000 37531.7813 0.0000 48219.9544 0.0000 48219.9544 48219.9544 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148044 DU 0 99.3164 DUDX -12728.1 -12728.1 141722 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 1871.5363 4324.8636 4760.4861 841.0670 -49.0139 -1161.8449 0.0000 37532.8759 0.0000 48119.9702 0.0000 48119.9702 48119.9702 0.0000 LINE MINIMIZER BRACKET: DX 0.000148044 0.0013324 DU -0.667798 99.9841 DUDX -12728.1 3722.69 141722 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 1872.2464 4324.8525 4760.3270 841.0255 -49.0134 -1162.4335 0.0000 37532.9035 0.0000 48119.9079 0.0000 48119.9079 48119.9079 0.0000 LINE MINIMIZER BRACKET: DX 0.000114576 3.34684e-05 DU -0.730118 0.0623193 DUDX -12728.1 -3.73709 3722.69 LINE MINIMIZER REDUCING GRADIENT FROM 13471.4 TO 13.4714 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 1855.7061 4316.2301 4819.4735 847.1787 -49.0596 -1152.1358 0.0000 37531.7304 0.0000 48169.1234 0.0000 48169.1234 48169.1234 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137 DU 0 49.2155 DUDX -13471.4 -13471.4 80744.1 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 1869.6274 4323.5841 4761.4755 841.5126 -49.0198 -1161.2135 0.0000 37532.7428 0.0000 48118.7092 0.0000 48118.7092 48118.7092 0.0000 LINE MINIMIZER BRACKET: DX 0.00018682 0.00118318 DU -1.19871 50.4142 DUDX -13471.4 630.514 80744.1 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 1869.8842 4323.7097 4761.2564 841.4586 -49.0192 -1161.3381 0.0000 37532.7590 0.0000 48118.7106 0.0000 48118.7106 48118.7106 0.0000 LINE MINIMIZER BRACKET: DX 1.8682e-05 0.00118318 DU -0.0014327 50.4142 DUDX -776.818 630.514 80744.1 PRESSURE: 1980 0 0 0 0 0 0 0 0 0 GPRESSURE: 1980 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1980 1869.7417 4323.6400 4761.3750 841.4884 -49.0196 -1161.2691 0.0000 37532.7501 0.0000 48118.7066 0.0000 48118.7066 48118.7066 0.0000 LINE MINIMIZER BRACKET: DX 1.03539e-05 8.32805e-06 DU -0.00400988 0.00257718 DUDX -776.818 3.28343 630.514 LINE MINIMIZER REDUCING GRADIENT FROM 34527.8 TO 34.5278 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 1874.0620 4313.2658 4882.8856 845.9250 -49.0331 -1160.6684 0.0000 37531.5750 0.0000 48238.0119 0.0000 48238.0119 48238.0119 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00090168 DU 0 119.305 DUDX -34527.8 -34527.8 269341 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 1869.8840 4322.6243 4761.1703 841.4016 -49.0210 -1161.4208 0.0000 37532.6278 0.0000 48117.2662 0.0000 48117.2662 48117.2662 0.0000 LINE MINIMIZER BRACKET: DX 9.33008e-05 0.000808379 DU -1.44039 120.746 DUDX -34527.8 3636.37 269341 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 1869.8666 4322.7267 4761.0413 841.4042 -49.0209 -1161.4078 0.0000 37532.6401 0.0000 48117.2501 0.0000 48117.2501 48117.2501 0.0000 LINE MINIMIZER BRACKET: DX 8.39708e-05 9.33008e-06 DU -1.45652 0.0161219 DUDX -34527.8 -170.939 3636.37 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 1869.8683 4322.7164 4761.0527 841.4039 -49.0209 -1161.4091 0.0000 37532.6388 0.0000 48117.2501 0.0000 48117.2501 48117.2501 0.0000 LINE MINIMIZER BRACKET: DX 9.33008e-07 8.39708e-06 DU -1.35607e-05 0.0161354 DUDX -170.939 209.993 3636.37 LINE MINIMIZER REDUCING GRADIENT FROM 26982.7 TO 26.9827 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 1889.1611 4311.9980 4849.9526 849.7514 -49.0633 -1180.2010 0.0000 37531.5050 0.0000 48203.1038 0.0000 48203.1038 48203.1038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011295 DU 0 85.8537 DUDX -26982.7 -26982.7 162294 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 1871.7510 4321.1748 4761.3190 841.9516 -49.0265 -1164.1981 0.0000 37532.4895 0.0000 48115.4614 0.0000 48115.4614 48115.4614 0.0000 LINE MINIMIZER BRACKET: DX 0.000147956 0.000981541 DU -1.78865 87.6423 DUDX -26982.7 2732.11 162294 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 1871.5540 4321.3274 4761.1180 841.8886 -49.0260 -1163.9237 0.0000 37532.5044 0.0000 48115.4428 0.0000 48115.4428 48115.4428 0.0000 LINE MINIMIZER BRACKET: DX 0.00013316 1.47956e-05 DU -1.80728 0.0186224 DUDX -26982.7 -216.741 2732.11 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 1871.5736 4321.3121 4761.1363 841.8949 -49.0260 -1163.9512 0.0000 37532.5030 0.0000 48115.4428 0.0000 48115.4428 48115.4428 0.0000 LINE MINIMIZER BRACKET: DX 1.47956e-06 1.3316e-05 DU -3.32139e-05 0.0186556 DUDX -216.741 78.4367 2732.11 LINE MINIMIZER REDUCING GRADIENT FROM 32524.4 TO 32.5244 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 1899.8952 4313.4522 4849.9030 843.0733 -49.0263 -1183.9688 0.0000 37531.3876 0.0000 48204.7161 0.0000 48204.7161 48204.7161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000929001 DU 0 89.2734 DUDX -32524.4 -32524.4 208892 PRESSURE: 1990 0 0 0 0 0 0 0 0 0 GPRESSURE: 1990 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1990 1874.3389 4320.1658 4761.1987 841.5042 -49.0262 -1166.8633 0.0000 37532.3612 0.0000 48113.6793 0.0000 48113.6793 48113.6793 0.0000 LINE MINIMIZER BRACKET: DX 0.000117459 0.000811542 DU -1.76347 91.0368 DUDX -32524.4 2449.29 208892 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 1874.0518 4320.2786 4761.0327 841.5359 -49.0261 -1166.5771 0.0000 37532.3753 0.0000 48113.6710 0.0000 48113.6710 48113.6710 0.0000 LINE MINIMIZER BRACKET: DX 0.000105713 1.17459e-05 DU -1.77182 0.00835386 DUDX -32524.4 -1031.15 2449.29 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 1874.1365 4320.2452 4761.0781 841.5263 -49.0261 -1166.6619 0.0000 37532.3711 0.0000 48113.6691 0.0000 48113.6691 48113.6691 0.0000 LINE MINIMIZER BRACKET: DX 3.47566e-06 8.27023e-06 DU -0.00181005 0.0101639 DUDX -1031.15 -0.672364 2449.29 LINE MINIMIZER REDUCING GRADIENT FROM 31077 TO 31.077 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 1892.3629 4307.2160 4848.7646 849.6481 -49.0773 -1179.6480 0.0000 37531.3168 0.0000 48200.5829 0.0000 48200.5829 48200.5829 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000963937 DU 0 86.9137 DUDX -31077 -31077 190618 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 1875.5717 4318.3627 4761.3928 842.0684 -49.0328 -1168.6384 0.0000 37532.2353 0.0000 48111.9596 0.0000 48111.9596 48111.9596 0.0000 LINE MINIMIZER BRACKET: DX 0.000123539 0.000840398 DU -1.70956 88.6233 DUDX -31077 3325.43 190618 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 1875.4163 4318.5484 4761.1963 842.0068 -49.0321 -1168.4449 0.0000 37532.2489 0.0000 48111.9396 0.0000 48111.9396 48111.9396 0.0000 LINE MINIMIZER BRACKET: DX 0.000111185 1.23539e-05 DU -1.72951 0.0199466 DUDX -31077 -91.0987 3325.43 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 1875.4317 4318.5298 4761.2143 842.0129 -49.0322 -1168.4643 0.0000 37532.2475 0.0000 48111.9396 0.0000 48111.9396 48111.9396 0.0000 LINE MINIMIZER BRACKET: DX 1.23539e-06 1.11185e-05 DU -3.37786e-05 0.0199804 DUDX -91.0987 250.874 3325.43 LINE MINIMIZER REDUCING GRADIENT FROM 27775.7 TO 27.7757 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 1879.1547 4305.0880 4866.5275 850.4081 -49.0763 -1157.3599 0.0000 37531.2220 0.0000 48225.9642 0.0000 48225.9642 48225.9642 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00105715 DU 0 114.025 DUDX -27775.7 -27775.7 228134 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 1875.3185 4317.0606 4760.2743 842.3210 -49.0368 -1167.5521 0.0000 37532.1418 0.0000 48110.5273 0.0000 48110.5273 48110.5273 0.0000 LINE MINIMIZER BRACKET: DX 0.000108243 0.000948911 DU -1.41231 115.437 DUDX -27775.7 1693.99 228134 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 1875.3248 4317.2067 4760.2388 842.2843 -49.0363 -1167.6456 0.0000 37532.1524 0.0000 48110.5250 0.0000 48110.5250 48110.5250 0.0000 LINE MINIMIZER BRACKET: DX 9.74187e-05 1.08243e-05 DU -1.41464 0.00232773 DUDX -27775.7 -1254.03 1693.99 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 65.3804, 0.0321428/step Wall: 65.6883, 0.0323262/step, 0 hours remaining, 92.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1875.3248 4317.2067 4760.2388 842.2843 -49.0363 -1167.6456 0.0000 37532.1524 0.0000 48110.5250 0.0000 48110.5250 48110.5250 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.000 seconds, 92.898 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.000 seconds, 92.898 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 500000 steps PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1875.3248 4317.2067 4760.2388 842.2843 -49.0363 -1167.6456 0.0000 37532.1524 7125.6095 55236.1345 296.2956 48110.5250 55224.3576 296.2956 PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 3286.9165 6264.6344 5198.4252 1020.9147 -51.2501 -819.1798 0.0000 37576.8232 4275.4314 56752.7155 177.7801 52477.2841 56780.8968 169.2360 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 3483.6654 6266.7944 5280.7330 1054.0530 -50.9069 -875.5673 0.0000 37588.9396 5025.6635 57773.3747 208.9761 52747.7113 57812.6396 195.3710 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 3352.9805 6414.3636 5372.7410 1058.9523 -52.0378 -785.3886 0.0000 37593.1464 5563.2411 58517.9985 231.3296 52954.7574 58569.6352 217.1199 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 3702.7360 6502.5916 5365.9470 1080.9698 -50.1846 -806.1110 0.0000 37611.2537 5672.3825 59079.5850 235.8678 53407.2026 59113.0629 231.7818 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 3623.5358 6650.5382 5411.6637 1096.0998 -50.5404 -866.0174 0.0000 37617.7131 5919.4974 59402.4901 246.1433 53482.9927 59442.7147 242.1978 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 3731.0148 6614.3475 5428.9918 1123.8383 -50.2708 -852.0292 0.0000 37624.4615 6111.3575 59731.7114 254.1212 53620.3538 59775.2049 250.7914 PRESSURE: 2700 0 0 0 0 0 0 0 0 0 GPRESSURE: 2700 0 0 0 0 0 0 0 0 0 PRESSAVG: 2700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2700 0 0 0 0 0 0 0 0 0 ENERGY: 2700 3706.2561 6697.5259 5386.0606 1106.3204 -48.5806 -800.7393 0.0000 37628.1623 6236.5608 59911.5661 259.3274 53675.0052 59951.8638 256.9105 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 3762.4854 6758.0667 5480.3496 1118.5431 -48.8175 -907.6811 0.0000 37660.9447 6288.4385 60112.3294 261.4846 53823.8910 60161.6612 260.0223 PRESSURE: 2900 0 0 0 0 0 0 0 0 0 GPRESSURE: 2900 0 0 0 0 0 0 0 0 0 PRESSAVG: 2900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2900 0 0 0 0 0 0 0 0 0 ENERGY: 2900 3794.2549 6728.7677 5486.2969 1137.6114 -48.4387 -911.2159 0.0000 37672.6822 6328.5717 60188.5301 263.1534 53859.9584 60239.8926 264.5994 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 85.7951, 0.0203612/step Wall: 86.1899, 0.0204385/step, 2.83301 hours remaining, 93.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 3862.2083 6690.8788 5428.4609 1156.6537 -48.0012 -875.4981 0.0000 37656.4508 6427.6859 60298.8390 267.2747 53871.1530 60347.8109 266.8018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.000 seconds, 93.609 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.000 seconds, 93.609 MB of memory in use PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 3869.7288 6780.8195 5413.6831 1156.9842 -47.6384 -913.9234 0.0000 37655.4215 6490.5601 60405.6354 269.8891 53915.0753 60459.0992 270.3068 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 3894.5449 6807.2115 5487.0063 1123.7948 -47.8955 -925.4191 0.0000 37628.3490 6549.9386 60517.5305 272.3582 53967.5919 60570.8398 272.8941 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 3860.6440 6862.2471 5462.9054 1138.6082 -49.0541 -874.6479 0.0000 37636.8450 6625.8220 60663.3697 275.5136 54037.5477 60717.7032 275.3404 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 3931.1367 6871.5337 5517.9426 1179.5795 -48.9454 -922.6038 0.0000 37631.9501 6652.2997 60812.8931 276.6146 54160.5934 60872.8226 278.2578 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 ENERGY: 3500 3888.5410 6873.2308 5469.4369 1168.5983 -46.1177 -887.4828 0.0000 37619.7781 6760.3178 60846.3026 281.1062 54085.9847 60902.2109 281.9034 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 3970.2500 6843.9124 5491.3296 1178.0720 -47.4614 -907.8921 0.0000 37607.6011 6712.5922 60848.4037 279.1216 54135.8115 60903.0217 281.9864 PRESSURE: 3700 0 0 0 0 0 0 0 0 0 GPRESSURE: 3700 0 0 0 0 0 0 0 0 0 PRESSAVG: 3700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3700 0 0 0 0 0 0 0 0 0 ENERGY: 3700 3999.3437 6886.8718 5477.9326 1153.7399 -46.8049 -948.6298 0.0000 37560.7784 6805.2737 60888.5054 282.9755 54083.2317 60943.6340 282.5094 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 3973.6097 6812.3194 5445.1100 1194.7286 -47.9917 -879.8940 0.0000 37561.2109 6867.7000 60926.7929 285.5713 54059.0929 60984.7346 284.7923 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 3943.0927 6844.3110 5536.3085 1101.7561 -47.6642 -848.5278 0.0000 37567.2930 6930.1466 61026.7158 288.1679 54096.5693 61076.6899 286.8129 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 106.09, 0.020295/step Wall: 106.565, 0.020375/step, 2.81854 hours remaining, 93.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 3881.8041 6905.7429 5469.0133 1212.1550 -47.3267 -888.6138 0.0000 37567.5101 7019.2336 61119.5184 291.8723 54100.2848 61175.4718 288.2788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.000 seconds, 93.836 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.000 seconds, 93.836 MB of memory in use PRESSURE: 4100 0 0 0 0 0 0 0 0 0 GPRESSURE: 4100 0 0 0 0 0 0 0 0 0 PRESSAVG: 4100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4100 0 0 0 0 0 0 0 0 0 ENERGY: 4100 4079.3060 6901.5232 5530.5038 1163.8657 -45.6936 -901.1998 0.0000 37529.1031 6947.0404 61204.4488 288.8704 54257.4085 61263.7400 290.7048 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 ENERGY: 4200 4010.3950 6938.8821 5514.8383 1150.5638 -47.7348 -929.9660 0.0000 37545.2474 6989.4627 61171.6884 290.6344 54182.2257 61231.3905 292.6863 LDB: ============= START OF LOAD BALANCING ============== 112.814 LDB: ============== END OF LOAD BALANCING =============== 112.817 LDB: =============== DONE WITH MIGRATION ================ 112.818 PRESSURE: 4300 0 0 0 0 0 0 0 0 0 GPRESSURE: 4300 0 0 0 0 0 0 0 0 0 PRESSAVG: 4300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4300 0 0 0 0 0 0 0 0 0 ENERGY: 4300 4037.0596 6693.1471 5522.2872 1180.3423 -46.3410 -940.1234 0.0000 37579.9878 7081.5776 61107.9373 294.4647 54026.3597 61167.8438 292.1525 LDB: ============= START OF LOAD BALANCING ============== 114.866 LDB: ============== END OF LOAD BALANCING =============== 114.866 LDB: =============== DONE WITH MIGRATION ================ 114.866 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 4062.9976 6874.0378 5461.8251 1133.6816 -46.3482 -955.9009 0.0000 37591.5832 7021.1086 61142.9847 291.9503 54121.8761 61200.8708 290.9870 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 ENERGY: 4500 4099.0028 6965.8797 5451.7821 1126.0872 -47.3963 -1005.1710 0.0000 37582.5875 6941.8084 61114.5804 288.6529 54172.7720 61174.9388 292.3795 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 ENERGY: 4600 4049.8134 6900.9147 5474.3173 1159.2215 -47.0847 -969.5073 0.0000 37561.0449 7173.6947 61302.4145 298.2951 54128.7198 61361.6617 294.0132 PRESSURE: 4700 0 0 0 0 0 0 0 0 0 GPRESSURE: 4700 0 0 0 0 0 0 0 0 0 PRESSAVG: 4700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4700 0 0 0 0 0 0 0 0 0 ENERGY: 4700 4097.3434 6958.4863 5495.0990 1174.3311 -48.1852 -942.5464 0.0000 37527.6683 7076.9884 61339.1849 294.2739 54262.1965 61391.6716 295.5115 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 4056.1909 6977.7371 5461.4631 1140.4126 -48.2128 -887.7041 0.0000 37532.8429 7031.7961 61264.5258 292.3947 54232.7297 61324.7054 296.6443 PRESSURE: 4900 0 0 0 0 0 0 0 0 0 GPRESSURE: 4900 0 0 0 0 0 0 0 0 0 PRESSAVG: 4900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4900 0 0 0 0 0 0 0 0 0 ENERGY: 4900 4009.5716 6997.4792 5451.9429 1205.7605 -45.7963 -1008.1447 0.0000 37540.1485 7107.5582 61258.5199 295.5450 54150.9617 61319.4498 295.4850 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 TIMING: 5000 CPU: 126.416, 0.020326/step Wall: 126.997, 0.0204317/step, 2.82071 hours remaining, 94.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 3998.9393 6895.9384 5451.6054 1105.4582 -46.8248 -837.2232 0.0000 37513.3841 7221.2629 61302.5404 300.2731 54081.2775 61365.9438 296.4440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.000 seconds, 94.000 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.000 seconds, 94.000 MB of memory in use PRESSURE: 5100 0 0 0 0 0 0 0 0 0 GPRESSURE: 5100 0 0 0 0 0 0 0 0 0 PRESSAVG: 5100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5100 0 0 0 0 0 0 0 0 0 ENERGY: 5100 4040.4536 6893.2692 5429.4224 1204.4414 -46.4803 -895.8208 0.0000 37482.1369 7185.6797 61293.1021 298.7935 54107.4224 61351.3431 296.8524 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 4069.5199 6935.6116 5480.6260 1167.3382 -48.1377 -988.5265 0.0000 37498.7742 7184.8575 61300.0631 298.7593 54115.2056 61363.2685 297.1976 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 4122.8281 6847.3984 5534.4154 1187.3736 -46.9172 -1022.4904 0.0000 37522.9266 7077.6607 61223.1952 294.3018 54145.5345 61291.1720 296.8342 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 ENERGY: 5400 4089.3065 6809.5438 5461.3714 1174.7362 -46.9429 -907.8967 0.0000 37509.1675 7142.9343 61232.2199 297.0160 54089.2857 61297.9934 296.6428 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 ENERGY: 5500 4050.2894 6863.4663 5517.8780 1175.8846 -45.6162 -993.3444 0.0000 37502.1468 7149.0153 61219.7198 297.2689 54070.7045 61280.9128 296.8434 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 4034.9577 6941.5762 5452.1149 1186.9398 -43.5264 -1051.7374 0.0000 37498.2844 7200.0347 61218.6438 299.3904 54018.6092 61285.1838 297.7019 PRESSURE: 5700 0 0 0 0 0 0 0 0 0 GPRESSURE: 5700 0 0 0 0 0 0 0 0 0 PRESSAVG: 5700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5700 0 0 0 0 0 0 0 0 0 ENERGY: 5700 3985.8995 6891.0721 5525.8894 1154.5428 -43.0511 -886.2557 0.0000 37460.3309 7169.6468 61258.0745 298.1268 54088.4278 61325.2493 298.4064 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 ENERGY: 5800 4069.4480 6918.1780 5541.9729 1198.4907 -45.8773 -1010.4657 0.0000 37462.8535 7138.8716 61273.4716 296.8471 54134.6000 61338.8504 299.2622 PRESSURE: 5900 0 0 0 0 0 0 0 0 0 GPRESSURE: 5900 0 0 0 0 0 0 0 0 0 PRESSAVG: 5900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5900 0 0 0 0 0 0 0 0 0 ENERGY: 5900 4131.9105 6845.2335 5563.8055 1198.3241 -46.5587 -1089.8604 0.0000 37491.5772 7170.1278 61264.5595 298.1468 54094.4317 61329.6378 299.5094 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 146.826, 0.02041/step Wall: 147.483, 0.0204861/step, 2.82253 hours remaining, 94.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 4081.7937 6865.1799 5528.3123 1175.3740 -44.6326 -987.3249 0.0000 37490.3219 7228.7448 61337.7690 300.5842 54109.0241 61398.0820 299.9755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.000 seconds, 94.238 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100 0 0 0 0 0 0 0 0 0 GPRESSURE: 6100 0 0 0 0 0 0 0 0 0 PRESSAVG: 6100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6100 0 0 0 0 0 0 0 0 0 ENERGY: 6100 4091.3377 6952.6344 5492.5884 1150.3930 -44.5190 -1020.2884 0.0000 37479.2309 7252.9888 61354.3658 301.5923 54101.3771 61413.8135 300.3585 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 ENERGY: 6200 4138.6480 6927.5689 5469.5600 1150.3667 -44.5811 -997.7842 0.0000 37438.0296 7190.7564 61272.5642 299.0046 54081.8079 61337.6679 299.8999 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 4077.0886 6876.9771 5496.4524 1187.2592 -46.4723 -980.4635 0.0000 37459.0045 7067.9051 61137.7512 293.8962 54069.8461 61199.9502 297.4399 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 4028.5959 6972.8299 5502.3182 1190.2560 -46.5923 -999.4083 0.0000 37472.1847 7097.6042 61217.7885 295.1311 54120.1843 61280.7139 296.3856 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 ENERGY: 6500 4099.4253 6760.8495 5505.5875 1181.6811 -47.3931 -967.3000 0.0000 37483.2895 7224.9656 61241.1054 300.4270 54016.1398 61310.8603 298.6296 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 4087.9555 6885.0410 5512.6641 1198.1968 -47.0756 -1041.0779 0.0000 37485.3801 7167.4861 61248.5702 298.0369 54081.0841 61314.7463 300.1571 PRESSURE: 6700 0 0 0 0 0 0 0 0 0 GPRESSURE: 6700 0 0 0 0 0 0 0 0 0 PRESSAVG: 6700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6700 0 0 0 0 0 0 0 0 0 ENERGY: 6700 4002.4388 6973.0396 5536.5764 1184.6279 -45.7628 -963.7401 0.0000 37459.9063 7168.6815 61315.7675 298.0866 54147.0860 61377.6934 299.1623 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 4024.4018 6879.2518 5529.6956 1176.2557 -47.7085 -1034.7139 0.0000 37466.3723 7287.0108 61280.5656 303.0070 53993.5548 61344.2220 299.5152 PRESSURE: 6900 0 0 0 0 0 0 0 0 0 GPRESSURE: 6900 0 0 0 0 0 0 0 0 0 PRESSAVG: 6900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6900 0 0 0 0 0 0 0 0 0 ENERGY: 6900 4037.8297 6972.8607 5515.5073 1151.6984 -48.0253 -1015.0860 0.0000 37464.5640 7074.4624 61153.8111 294.1689 54079.3487 61210.5353 300.3444 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 167.18, 0.0203543/step Wall: 167.914, 0.0204317/step, 2.80936 hours remaining, 94.238281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 3973.9568 6944.4601 5541.7572 1189.4202 -49.4802 -1025.3558 0.0000 37473.3961 7169.5754 61217.7298 298.1238 54048.1544 61274.3209 300.0669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.000 seconds, 94.238 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100 0 0 0 0 0 0 0 0 0 GPRESSURE: 7100 0 0 0 0 0 0 0 0 0 PRESSAVG: 7100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7100 0 0 0 0 0 0 0 0 0 ENERGY: 7100 3996.7133 6949.9921 5490.3122 1179.1481 -47.2981 -1014.7976 0.0000 37420.2263 7070.8509 61045.1472 294.0187 53974.2963 61102.9566 297.9758 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 3970.3935 6805.3151 5538.4585 1168.2784 -47.6754 -972.9060 0.0000 37419.3057 7130.9177 61012.0875 296.5164 53881.1698 61077.6834 295.7550 PRESSURE: 7300 0 0 0 0 0 0 0 0 0 GPRESSURE: 7300 0 0 0 0 0 0 0 0 0 PRESSAVG: 7300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7300 0 0 0 0 0 0 0 0 0 ENERGY: 7300 4007.6897 6921.2122 5518.9821 1128.2444 -45.7208 -1064.6422 0.0000 37436.9230 7152.5923 61055.2808 297.4176 53902.6884 61123.9870 295.1500 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 ENERGY: 7400 3962.7873 6877.6125 5517.7343 1176.2540 -46.6871 -978.2795 0.0000 37420.6359 7116.0949 61046.1523 295.9000 53930.0574 61111.4675 296.5484 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 ENERGY: 7500 3928.0606 6897.8312 5528.5120 1197.3116 -46.7175 -961.7522 0.0000 37396.9804 7140.7338 61080.9599 296.9245 53940.2260 61139.7276 297.1226 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 4040.6377 6882.0720 5527.1691 1127.2921 -47.0540 -975.0925 0.0000 37403.8948 7051.8255 61010.7447 293.2276 53958.9192 61071.8835 296.4052 PRESSURE: 7700 0 0 0 0 0 0 0 0 0 GPRESSURE: 7700 0 0 0 0 0 0 0 0 0 PRESSAVG: 7700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7700 0 0 0 0 0 0 0 0 0 ENERGY: 7700 3916.3148 6914.2643 5537.8081 1163.4936 -47.8508 -961.9801 0.0000 37393.3043 7063.1357 60978.4899 293.6979 53915.3541 61042.2896 295.5002 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 ENERGY: 7800 4018.4929 6906.1020 5454.3795 1130.9799 -47.8028 -970.1208 0.0000 37401.0180 7039.5433 60932.5919 292.7168 53893.0487 60990.2729 295.3883 PRESSURE: 7900 0 0 0 0 0 0 0 0 0 GPRESSURE: 7900 0 0 0 0 0 0 0 0 0 PRESSAVG: 7900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7900 0 0 0 0 0 0 0 0 0 ENERGY: 7900 3969.2277 6808.8150 5534.7111 1185.2637 -47.2706 -969.1291 0.0000 37404.4425 7082.8521 60968.9124 294.5177 53886.0603 61029.0500 294.1097 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 187.563, 0.0203821/step Wall: 188.387, 0.0204728/step, 2.80932 hours remaining, 94.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 4090.2371 6877.3275 5489.5347 1172.9068 -47.2975 -1049.1196 0.0000 37416.7825 7030.7268 60981.0982 292.3502 53950.3714 61037.6841 295.6956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.000 seconds, 94.375 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8100 0 0 0 0 0 0 0 0 0 GPRESSURE: 8100 0 0 0 0 0 0 0 0 0 PRESSAVG: 8100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8100 0 0 0 0 0 0 0 0 0 ENERGY: 8100 4018.9753 6917.0800 5477.7167 1148.8076 -44.1648 -1045.7478 0.0000 37419.8911 7162.5547 61055.1128 297.8319 53892.5581 61119.3502 297.3530 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 ENERGY: 8200 4100.6551 6835.4058 5493.8475 1197.6264 -44.9128 -1060.6875 0.0000 37434.3480 7155.1454 61111.4278 297.5238 53956.2825 61170.8821 297.9141 LDB: ============= START OF LOAD BALANCING ============== 194.642 LDB: ============== END OF LOAD BALANCING =============== 194.645 LDB: =============== DONE WITH MIGRATION ================ 194.646 PRESSURE: 8300 0 0 0 0 0 0 0 0 0 GPRESSURE: 8300 0 0 0 0 0 0 0 0 0 PRESSAVG: 8300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8300 0 0 0 0 0 0 0 0 0 ENERGY: 8300 4039.3918 6851.4680 5487.8852 1168.2775 -43.7841 -1005.2444 0.0000 37436.6834 7120.9911 61055.6684 296.1036 53934.6773 61119.4389 298.4178 LDB: ============= START OF LOAD BALANCING ============== 196.692 LDB: ============== END OF LOAD BALANCING =============== 196.692 LDB: =============== DONE WITH MIGRATION ================ 196.692 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 3955.2173 6888.3819 5506.0549 1165.8649 -43.6451 -1047.5249 0.0000 37446.3660 7199.0717 61069.7866 299.3503 53870.7149 61130.5325 298.6673 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 ENERGY: 8500 3980.7655 6847.0303 5549.5222 1193.8579 -44.1162 -979.0777 0.0000 37439.0567 7133.2191 61120.2578 296.6121 53987.0387 61178.6715 299.2750 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 ENERGY: 8600 4045.9457 6946.8271 5515.5477 1156.2650 -43.0300 -1038.9058 0.0000 37419.3444 7129.0101 61131.0041 296.4370 54001.9940 61198.8264 298.2300 PRESSURE: 8700 0 0 0 0 0 0 0 0 0 GPRESSURE: 8700 0 0 0 0 0 0 0 0 0 PRESSAVG: 8700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8700 0 0 0 0 0 0 0 0 0 ENERGY: 8700 3976.0422 6936.9172 5476.5510 1197.8342 -43.1514 -990.1439 0.0000 37412.8007 7150.2641 61117.1142 297.3208 53966.8501 61180.0198 299.6007 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 3987.9597 6897.7549 5506.0831 1205.9456 -43.7026 -1031.7689 0.0000 37452.9864 7085.7653 61061.0236 294.6388 53975.2583 61131.0223 300.2227 PRESSURE: 8900 0 0 0 0 0 0 0 0 0 GPRESSURE: 8900 0 0 0 0 0 0 0 0 0 PRESSAVG: 8900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8900 0 0 0 0 0 0 0 0 0 ENERGY: 8900 4043.3514 6941.9843 5471.6040 1192.9599 -46.1832 -1162.9977 0.0000 37450.4280 7223.8318 61114.9784 300.3799 53891.1467 61183.9720 299.3184 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 207.867, 0.0203042/step Wall: 208.783, 0.0203957/step, 2.79308 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 3997.6755 6833.2475 5489.5944 1190.9877 -46.8250 -1068.7981 0.0000 37424.3472 7247.3915 61067.6209 301.3596 53820.2294 61138.1023 300.2279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.000 seconds, 94.531 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100 0 0 0 0 0 0 0 0 0 GPRESSURE: 9100 0 0 0 0 0 0 0 0 0 PRESSAVG: 9100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9100 0 0 0 0 0 0 0 0 0 ENERGY: 9100 3912.2223 6996.5731 5461.8230 1148.7595 -46.7074 -1069.0805 0.0000 37418.7163 7247.5676 61069.8740 301.3669 53822.3064 61135.6136 299.9394 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 4015.2965 6904.0908 5429.7009 1186.4929 -44.9776 -1012.4871 0.0000 37406.2059 7201.5655 61085.8878 299.4540 53884.3223 61152.0749 300.2173 PRESSURE: 9300 0 0 0 0 0 0 0 0 0 GPRESSURE: 9300 0 0 0 0 0 0 0 0 0 PRESSAVG: 9300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9300 0 0 0 0 0 0 0 0 0 ENERGY: 9300 3960.6365 6929.9108 5451.8918 1179.2343 -44.9026 -1026.8176 0.0000 37395.1507 7187.6761 61032.7801 298.8765 53845.1039 61093.4094 299.3899 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 ENERGY: 9400 3994.5150 6994.6918 5480.4054 1206.5104 -43.6100 -1017.7844 0.0000 37376.0066 7111.5180 61102.2529 295.7097 53990.7348 61163.1153 299.8343 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 ENERGY: 9500 4056.8794 6856.2268 5424.2459 1185.7417 -42.3911 -1082.5742 0.0000 37389.5522 7298.5690 61086.2497 303.4876 53787.6807 61148.9095 299.8786 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 4013.4687 6827.4949 5510.0748 1161.9715 -45.4753 -1075.2627 0.0000 37392.6372 7225.6317 61010.5407 300.4547 53784.9090 61083.5948 299.8384 PRESSURE: 9700 0 0 0 0 0 0 0 0 0 GPRESSURE: 9700 0 0 0 0 0 0 0 0 0 PRESSAVG: 9700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9700 0 0 0 0 0 0 0 0 0 ENERGY: 9700 4060.1210 6866.8643 5473.7745 1211.5851 -46.5801 -1121.9699 0.0000 37407.8439 7139.3669 60991.0056 296.8677 53851.6387 61058.0710 298.6949 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 ENERGY: 9800 4004.1975 6905.3434 5424.8842 1148.3628 -44.5105 -998.7564 0.0000 37398.6885 7203.8731 61042.0825 299.5500 53838.2094 61101.1366 298.2142 PRESSURE: 9900 0 0 0 0 0 0 0 0 0 GPRESSURE: 9900 0 0 0 0 0 0 0 0 0 PRESSAVG: 9900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9900 0 0 0 0 0 0 0 0 0 ENERGY: 9900 4006.2542 6853.5867 5485.2729 1209.1651 -43.0285 -1013.5908 0.0000 37408.3635 7181.7014 61087.7245 298.6280 53906.0231 61151.9802 298.6315 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 228.2, 0.0203327/step Wall: 229.191, 0.0204076/step, 2.78904 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 4008.5070 6795.9677 5512.5445 1242.4675 -43.7221 -1022.3985 0.0000 37386.2497 7147.6629 61027.2787 297.2127 53879.6158 61090.7428 299.8357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.000 seconds, 94.531 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10100 0 0 0 0 0 0 0 0 0 GPRESSURE: 10100 0 0 0 0 0 0 0 0 0 PRESSAVG: 10100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10100 0 0 0 0 0 0 0 0 0 ENERGY: 10100 4044.5067 6848.5163 5496.1410 1181.0613 -44.5884 -1039.8000 0.0000 37397.9180 7078.8135 60962.5685 294.3498 53883.7550 61021.9847 298.9407 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 ENERGY: 10200 4062.0385 6861.3149 5472.7307 1193.3384 -43.8924 -1066.2772 0.0000 37367.9360 7148.5741 60995.7629 297.2505 53847.1888 61060.2708 298.6902 PRESSURE: 10300 0 0 0 0 0 0 0 0 0 GPRESSURE: 10300 0 0 0 0 0 0 0 0 0 PRESSAVG: 10300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10300 0 0 0 0 0 0 0 0 0 ENERGY: 10300 4099.2397 6968.3982 5428.1351 1182.3132 -44.8523 -1114.4168 0.0000 37361.1897 7144.9674 61024.9742 297.1006 53880.0068 61082.9242 300.1695 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 4097.4830 6856.9256 5457.4950 1182.2033 -44.3650 -1106.1405 0.0000 37345.6028 7184.6919 60973.8962 298.7524 53789.2042 61038.9933 299.8304 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 ENERGY: 10500 3962.0313 6903.3014 5473.8374 1210.9804 -45.2732 -1025.1217 0.0000 37302.7486 7194.4655 60976.9697 299.1588 53782.5041 61039.3860 299.5415 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 ENERGY: 10600 3982.4862 6867.4110 5471.8022 1186.5734 -46.8344 -1026.7806 0.0000 37318.0944 7198.6865 60951.4386 299.3343 53752.7521 61013.5232 299.7038 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 3959.0657 6781.9942 5484.6223 1184.1956 -44.1388 -1025.8062 0.0000 37307.3276 7252.0656 60899.3260 301.5539 53647.2604 60964.5885 299.5014 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 4019.3271 6917.4518 5462.4205 1235.8722 -43.4681 -1109.7948 0.0000 37333.2753 7084.2460 60899.3301 294.5757 53815.0840 60961.4009 299.5471 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 3963.8717 6851.6405 5437.9654 1223.1192 -42.4507 -1030.8125 0.0000 37329.0990 7067.4609 60799.8935 293.8777 53732.4326 60859.9044 297.0302 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 TIMING: 11000 CPU: 248.56, 0.0203601/step Wall: 249.627, 0.0204368/step, 2.78735 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 3929.7480 6909.3479 5484.7057 1206.8608 -44.6977 -1099.5782 0.0000 37360.7133 7078.1939 60825.2937 294.3240 53747.0998 60894.9896 296.5299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 3930.0586 6888.7333 5478.5405 1199.8637 -43.3784 -1072.3667 0.0000 37347.0293 7161.8760 60890.3563 297.8037 53728.4804 60951.0336 296.6378 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 3919.5664 6850.3170 5462.6239 1225.1105 -43.8288 -1081.8620 0.0000 37319.0970 7195.0074 60846.0316 299.1813 53651.0242 60914.0396 298.1562 PRESSURE: 11300 0 0 0 0 0 0 0 0 0 GPRESSURE: 11300 0 0 0 0 0 0 0 0 0 PRESSAVG: 11300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11300 0 0 0 0 0 0 0 0 0 ENERGY: 11300 3994.0188 6976.9236 5451.7899 1195.6252 -43.8880 -1101.8606 0.0000 37323.1686 7213.2379 61009.0155 299.9394 53795.7775 61072.7655 298.5606 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 ENERGY: 11400 3917.9889 6920.6443 5489.1482 1203.1786 -43.4366 -1002.0554 0.0000 37313.2867 7187.9399 60986.6947 298.8874 53798.7547 61055.7509 301.0430 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 ENERGY: 11500 3956.5993 6845.2238 5460.3465 1210.9459 -42.7009 -1039.4194 0.0000 37354.2419 7277.0487 61022.2859 302.5928 53745.2372 61087.1242 300.5361 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 3984.3310 6933.2801 5475.2807 1190.9743 -43.9923 -1098.9148 0.0000 37346.9300 7185.1747 60973.0637 298.7725 53787.8890 61035.0920 300.4951 PRESSURE: 11700 0 0 0 0 0 0 0 0 0 GPRESSURE: 11700 0 0 0 0 0 0 0 0 0 PRESSAVG: 11700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11700 0 0 0 0 0 0 0 0 0 ENERGY: 11700 3957.3131 6805.5173 5473.9574 1229.2139 -44.6168 -1096.1218 0.0000 37344.9493 7217.8930 60888.1054 300.1330 53670.2124 60954.0821 299.2232 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 ENERGY: 11800 3994.4237 6758.2880 5512.1384 1171.4227 -45.1066 -1110.7822 0.0000 37339.0347 7179.1691 60798.5878 298.5227 53619.4186 60857.3624 298.7145 PRESSURE: 11900 0 0 0 0 0 0 0 0 0 GPRESSURE: 11900 0 0 0 0 0 0 0 0 0 PRESSAVG: 11900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11900 0 0 0 0 0 0 0 0 0 ENERGY: 11900 3904.4766 6980.9423 5460.4425 1179.0036 -45.0794 -1144.2099 0.0000 37312.3045 7115.5917 60763.4719 295.8791 53647.8802 60826.6104 295.6898 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 268.892, 0.0203327/step Wall: 270.061, 0.0204338/step, 2.78126 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 4012.1182 6799.8465 5466.8194 1193.7242 -44.7514 -1056.6683 0.0000 37289.9740 7105.7761 60766.8387 295.4709 53661.0626 60822.5637 297.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 3972.8899 6844.1423 5488.7043 1197.3188 -45.9480 -1073.1923 0.0000 37297.8323 7121.4757 60803.2230 296.1237 53681.7473 60865.0938 297.4124 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 ENERGY: 12200 3974.5268 6918.5649 5487.9169 1178.8817 -45.3893 -1081.5528 0.0000 37301.7312 7187.9940 60922.6735 298.8897 53734.6795 60981.0141 298.4764 LDB: ============= START OF LOAD BALANCING ============== 276.31 LDB: ============== END OF LOAD BALANCING =============== 276.314 LDB: =============== DONE WITH MIGRATION ================ 276.315 PRESSURE: 12300 0 0 0 0 0 0 0 0 0 GPRESSURE: 12300 0 0 0 0 0 0 0 0 0 PRESSAVG: 12300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12300 0 0 0 0 0 0 0 0 0 ENERGY: 12300 4055.3727 6865.3128 5450.0699 1191.6339 -45.4373 -1025.7494 0.0000 37316.9770 7208.4845 61016.6641 299.7417 53808.1796 61075.3837 301.3769 LDB: ============= START OF LOAD BALANCING ============== 278.369 LDB: ============== END OF LOAD BALANCING =============== 278.369 LDB: =============== DONE WITH MIGRATION ================ 278.37 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 3979.1271 6903.8569 5536.9071 1155.5383 -44.7740 -1122.1027 0.0000 37328.6985 7254.0769 60991.3282 301.6375 53737.2512 61053.7946 302.4616 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 ENERGY: 12500 4025.3528 6853.4656 5539.9357 1204.3027 -45.1155 -1174.6951 0.0000 37332.8548 7301.1400 61037.2410 303.5945 53736.1010 61098.8463 302.9737 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 ENERGY: 12600 4017.1381 6906.8804 5518.0968 1180.2671 -44.0101 -1109.2761 0.0000 37306.8047 7224.3361 61000.2372 300.4009 53775.9011 61061.7439 302.0802 PRESSURE: 12700 0 0 0 0 0 0 0 0 0 GPRESSURE: 12700 0 0 0 0 0 0 0 0 0 PRESSAVG: 12700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12700 0 0 0 0 0 0 0 0 0 ENERGY: 12700 4035.1298 6759.1852 5498.9306 1215.8996 -43.1637 -1113.8293 0.0000 37306.4988 7204.7887 60863.4397 299.5881 53658.6510 60926.0834 300.4370 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 3930.9075 6914.1864 5495.1128 1214.7032 -43.4394 -1133.5504 0.0000 37280.6821 7161.6925 60820.2946 297.7960 53658.6021 60879.7755 298.3397 PRESSURE: 12900 0 0 0 0 0 0 0 0 0 GPRESSURE: 12900 0 0 0 0 0 0 0 0 0 PRESSAVG: 12900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12900 0 0 0 0 0 0 0 0 0 ENERGY: 12900 4008.0397 6877.9818 5538.7163 1187.6747 -42.3292 -1156.2697 0.0000 37255.2242 7205.9049 60874.9428 299.6345 53669.0379 60940.7110 298.7388 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 289.228, 0.0203354/step Wall: 290.477, 0.0204161/step, 2.77319 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 3967.1576 6855.1199 5520.2977 1219.9073 -43.2693 -1103.7745 0.0000 37270.3699 7190.3724 60876.1810 298.9886 53685.8086 60933.7643 300.2299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 3970.4039 6784.9969 5530.5486 1214.8125 -43.8145 -1119.0897 0.0000 37303.9429 7220.0644 60861.8648 300.2232 53641.8005 60933.2066 299.4927 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 3953.8234 6848.6601 5497.2410 1184.7160 -43.4839 -1123.7058 0.0000 37302.1667 7264.3191 60883.7366 302.0634 53619.4175 60945.9001 299.9839 PRESSURE: 13300 0 0 0 0 0 0 0 0 0 GPRESSURE: 13300 0 0 0 0 0 0 0 0 0 PRESSAVG: 13300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13300 0 0 0 0 0 0 0 0 0 ENERGY: 13300 3976.6283 6932.6959 5523.8598 1203.9005 -43.6910 -1163.4505 0.0000 37301.0198 7210.7918 60941.7547 299.8377 53730.9629 61004.6828 301.5235 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 ENERGY: 13400 3967.7492 6951.7692 5522.0423 1201.9392 -44.1038 -1070.6525 0.0000 37286.3887 7191.4350 61006.5673 299.0328 53815.1323 61065.7546 302.1158 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 ENERGY: 13500 4018.5565 6903.0113 5440.1423 1171.7872 -44.1283 -1136.0845 0.0000 37264.9385 7294.1125 60912.3355 303.3023 53618.2230 60971.5785 302.0158 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 3909.3302 6929.7102 5418.9274 1190.5564 -45.6983 -1110.0928 0.0000 37294.7544 7272.6448 60860.1324 302.4096 53587.4876 60921.5218 301.5425 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 3956.2599 6868.2215 5484.4420 1165.4653 -44.7581 -1129.9569 0.0000 37313.8327 7235.5352 60849.0415 300.8665 53613.5064 60911.7892 300.5794 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 3925.1158 6790.3440 5522.4710 1218.2742 -45.8049 -1153.3668 0.0000 37281.3226 7281.2100 60819.5660 302.7658 53538.3560 60886.6252 300.1380 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 3972.9937 6883.1489 5438.3665 1177.3216 -46.4139 -1176.2923 0.0000 37286.4049 7273.5675 60809.0970 302.4480 53535.5294 60869.9726 299.1567 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 TIMING: 14000 CPU: 309.56, 0.0203319/step Wall: 310.885, 0.0204082/step, 2.76644 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 3961.1441 6816.9000 5459.9765 1210.4956 -45.4298 -1157.7175 0.0000 37306.9651 7244.9268 60797.2608 301.2571 53552.3340 60854.7832 299.1444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 3967.8699 6789.4263 5467.7723 1178.4188 -44.2149 -1129.2454 0.0000 37281.7567 7238.0105 60749.7941 300.9695 53511.7836 60817.4187 299.7766 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 ENERGY: 14200 4064.1401 6815.4378 5461.7378 1164.3725 -44.2251 -1129.7729 0.0000 37306.8156 7103.2683 60741.7740 295.3666 53638.5058 60802.2737 298.4586 PRESSURE: 14300 0 0 0 0 0 0 0 0 0 GPRESSURE: 14300 0 0 0 0 0 0 0 0 0 PRESSAVG: 14300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14300 0 0 0 0 0 0 0 0 0 ENERGY: 14300 3933.5028 6854.2306 5516.4106 1126.6271 -44.1450 -1178.0311 0.0000 37307.0601 7171.5524 60687.2075 298.2060 53515.6551 60752.4271 297.4213 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 3944.3839 6860.6006 5458.9451 1202.6105 -42.9004 -1120.3515 0.0000 37307.1515 7160.6292 60771.0689 297.7518 53610.4398 60834.2338 298.2198 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 ENERGY: 14500 4062.6323 6751.9043 5471.4410 1204.4121 -43.6612 -1161.7286 0.0000 37314.5765 7098.1797 60697.7561 295.1551 53599.5764 60755.1504 297.2494 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 ENERGY: 14600 4037.7152 6799.8242 5495.6309 1174.8197 -45.0016 -1168.3271 0.0000 37328.4339 7111.0608 60734.1560 295.6907 53623.0952 60795.7207 297.2591 PRESSURE: 14700 0 0 0 0 0 0 0 0 0 GPRESSURE: 14700 0 0 0 0 0 0 0 0 0 PRESSAVG: 14700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14700 0 0 0 0 0 0 0 0 0 ENERGY: 14700 4019.3042 6883.0216 5452.2775 1182.3107 -45.1972 -1157.8970 0.0000 37301.8081 7122.1733 60757.8012 296.1528 53635.6279 60819.9979 297.5715 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 4005.9102 6764.8474 5498.8392 1216.2782 -45.2632 -1080.2279 0.0000 37286.3840 7105.1404 60751.9085 295.4445 53646.7680 60807.8408 297.7454 PRESSURE: 14900 0 0 0 0 0 0 0 0 0 GPRESSURE: 14900 0 0 0 0 0 0 0 0 0 PRESSAVG: 14900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14900 0 0 0 0 0 0 0 0 0 ENERGY: 14900 3986.2461 6828.8325 5497.6318 1205.8611 -43.5357 -1194.9673 0.0000 37270.2742 7207.7088 60758.0516 299.7095 53550.3428 60819.3133 299.1033 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 329.871, 0.0203112/step Wall: 331.286, 0.0204006/step, 2.75974 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 3996.6683 6864.0964 5484.8623 1162.2718 -41.6388 -1169.8080 0.0000 37268.6333 7249.9932 60815.0787 301.4677 53565.0854 60880.3625 299.5088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 4101.4628 6763.8848 5458.3657 1232.6022 -44.4930 -1101.4979 0.0000 37236.4428 7115.5579 60762.3253 295.8777 53646.7674 60825.8521 300.0811 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 3991.9684 6754.6037 5490.7712 1192.4158 -45.4748 -1097.9559 0.0000 37242.6694 7178.2153 60707.2132 298.4831 53528.9979 60770.0269 298.5110 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 3982.1249 6770.3287 5510.7075 1220.9729 -44.9083 -1115.2551 0.0000 37237.2806 7140.7883 60702.0394 296.9268 53561.2511 60769.4029 298.6725 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 4087.5127 6706.5631 5431.6898 1249.2630 -43.4087 -1090.6611 0.0000 37247.9939 7119.5602 60708.5128 296.0441 53588.9526 60771.4197 298.1616 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 ENERGY: 15500 3999.4772 6746.7484 5477.7253 1171.1800 -45.3962 -1132.4403 0.0000 37266.0513 7077.3721 60560.7178 294.2898 53483.3457 60634.7759 296.8377 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 3989.2537 6793.2046 5479.9415 1185.7756 -43.9436 -1146.2246 0.0000 37273.9348 7037.5801 60569.5220 292.6352 53531.9420 60630.4652 295.0840 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 3904.6125 6836.5092 5436.9403 1190.2735 -44.7558 -1160.3431 0.0000 37278.2473 7097.7004 60539.1843 295.1351 53441.4839 60603.1160 295.8026 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 ENERGY: 15800 3984.4024 6808.2624 5426.6516 1211.0128 -45.2712 -1133.8725 0.0000 37255.2927 7094.1517 60600.6300 294.9876 53506.4782 60668.6159 296.5502 PRESSURE: 15900 0 0 0 0 0 0 0 0 0 GPRESSURE: 15900 0 0 0 0 0 0 0 0 0 PRESSAVG: 15900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15900 0 0 0 0 0 0 0 0 0 ENERGY: 15900 3997.0385 6725.8465 5503.2992 1152.8491 -45.4614 -1107.9423 0.0000 37275.7026 7172.1238 60673.4560 298.2298 53501.3322 60730.5881 296.9367 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 350.217, 0.0203462/step Wall: 351.72, 0.0204339/step, 2.75858 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 3976.7381 6870.7000 5449.6707 1165.6897 -45.5331 -1182.4866 0.0000 37257.2729 7155.6724 60647.7240 297.5457 53492.0517 60713.1957 296.5892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 4040.2417 6701.5442 5431.7608 1212.3304 -45.4884 -1102.7287 0.0000 37299.9226 7128.8798 60666.4624 296.4316 53537.5825 60731.2119 297.6330 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 ENERGY: 16200 3924.6029 6863.4099 5418.2849 1229.0177 -45.1267 -1160.0079 0.0000 37302.7639 7130.7255 60663.6702 296.5084 53532.9447 60724.0249 297.2579 LDB: ============= START OF LOAD BALANCING ============== 357.983 LDB: ============== END OF LOAD BALANCING =============== 357.983 LDB: =============== DONE WITH MIGRATION ================ 357.983 PRESSURE: 16300 0 0 0 0 0 0 0 0 0 GPRESSURE: 16300 0 0 0 0 0 0 0 0 0 PRESSAVG: 16300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16300 0 0 0 0 0 0 0 0 0 ENERGY: 16300 3942.3655 6765.2619 5459.9000 1178.0453 -45.7257 -1188.3131 0.0000 37272.1777 7327.3891 60711.1007 304.6860 53383.7116 60777.8595 297.2909 LDB: ============= START OF LOAD BALANCING ============== 360.04 LDB: ============== END OF LOAD BALANCING =============== 360.04 LDB: =============== DONE WITH MIGRATION ================ 360.04 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 3994.2017 6786.7067 5442.4185 1194.1153 -45.7850 -1109.8689 0.0000 37269.6239 7178.2669 60709.6791 298.4852 53531.4121 60765.2698 298.4975 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 ENERGY: 16500 4010.8680 6749.6407 5466.6789 1227.1589 -45.4453 -1123.1808 0.0000 37262.1142 7102.1350 60649.9696 295.3195 53547.8346 60716.8435 298.0715 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 4096.0248 6628.4566 5482.3824 1205.4716 -45.5302 -1080.6478 0.0000 37250.6501 7140.6531 60677.4605 296.9212 53536.8073 60740.8877 297.7404 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 3932.9679 6767.0904 5436.2707 1211.6563 -45.2944 -1103.3312 0.0000 37261.9994 7144.0529 60605.4121 297.0625 53461.3592 60672.0136 297.5173 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 4066.4198 6676.2088 5457.7879 1187.5496 -44.4368 -1037.9877 0.0000 37253.4446 7093.2217 60652.2080 294.9489 53558.9863 60712.0270 296.5373 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 4079.7345 6691.7925 5467.1788 1238.1087 -45.0705 -1151.3502 0.0000 37260.8128 7162.7928 60703.9993 297.8418 53541.2065 60763.7980 296.8432 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 370.609, 0.0203921/step Wall: 372.188, 0.0204685/step, 2.75756 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 4088.2990 6795.5529 5413.7389 1211.7449 -43.3424 -1125.8329 0.0000 37246.9114 7210.2115 60797.2833 299.8135 53587.0718 60862.8093 299.1598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 3911.4924 6888.8915 5427.3462 1171.8075 -44.6198 -1097.4839 0.0000 37264.3916 7249.1943 60771.0197 301.4345 53521.8254 60833.3896 299.5432 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 3946.4592 6832.8599 5488.3695 1216.5296 -47.3739 -1076.4668 0.0000 37260.6987 7157.3354 60778.4115 297.6149 53621.0761 60844.3317 299.9868 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 4033.6780 6819.7242 5494.8595 1178.2017 -44.4964 -1099.1356 0.0000 37255.0314 7097.8120 60735.6747 295.1398 53637.8627 60796.5081 298.3190 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 3915.5380 6878.7723 5521.4192 1258.0099 -45.5772 -1182.0873 0.0000 37259.3071 7182.0287 60787.4107 298.6417 53605.3820 60853.2434 299.0067 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 ENERGY: 17500 4021.7037 6730.6908 5515.3878 1152.5542 -44.5501 -1065.6935 0.0000 37242.6631 7209.6856 60762.4416 299.7917 53552.7560 60824.4239 300.7425 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 3986.6902 6836.4212 5517.1007 1219.1622 -42.2754 -1091.5139 0.0000 37261.9671 7102.3576 60789.9095 295.3288 53687.5520 60860.3090 300.0231 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 3993.3086 6846.9699 5512.5721 1185.2003 -42.4091 -1221.3469 0.0000 37246.2096 7331.3908 60851.8954 304.8524 53520.5045 60916.9826 300.6812 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 3968.3660 6831.5035 5544.9145 1212.9657 -42.9389 -1143.7449 0.0000 37246.5013 7256.2725 60873.8397 301.7288 53617.5672 60938.3003 301.4670 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 4038.4653 6748.0063 5541.2610 1174.2559 -45.2172 -1107.7819 0.0000 37230.8127 7235.9784 60815.7805 300.8850 53579.8021 60877.2002 300.1281 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 390.978, 0.0203688/step Wall: 392.632, 0.0204437/step, 2.74854 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 3939.8358 6882.6340 5574.3066 1131.4327 -44.8807 -1064.9924 0.0000 37221.1963 7192.6590 60832.1914 299.0837 53639.5324 60897.0608 301.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 3954.9290 6851.6355 5555.2278 1179.4452 -43.6353 -1133.2515 0.0000 37241.1576 7177.0440 60782.5522 298.4344 53605.5083 60849.9179 299.7988 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 4024.2605 6801.7565 5537.1189 1191.8389 -43.2347 -1156.0563 0.0000 37252.3155 7226.8973 60834.8967 300.5074 53607.9994 60898.6863 301.5322 PRESSURE: 18300 0 0 0 0 0 0 0 0 0 GPRESSURE: 18300 0 0 0 0 0 0 0 0 0 PRESSAVG: 18300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18300 0 0 0 0 0 0 0 0 0 ENERGY: 18300 4025.3695 6752.4965 5513.3332 1217.5433 -43.0657 -1096.0672 0.0000 37242.9523 7277.2333 60889.7952 302.6004 53612.5619 60959.0275 301.5558 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 3992.5863 6809.2190 5528.9868 1197.4259 -43.9261 -1140.2776 0.0000 37253.8111 7244.9296 60842.7550 301.2572 53597.8254 60901.6817 301.4731 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 ENERGY: 18500 3924.7720 6882.3765 5542.3279 1169.3555 -43.2682 -1158.0173 0.0000 37262.9066 7211.4970 60791.9501 299.8670 53580.4531 60861.4278 300.9609 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 ENERGY: 18600 4030.7946 6920.8260 5485.8128 1178.8082 -44.3304 -1152.5479 0.0000 37277.8540 7121.6056 60818.8229 296.1291 53697.2173 60888.6214 300.2758 PRESSURE: 18700 0 0 0 0 0 0 0 0 0 GPRESSURE: 18700 0 0 0 0 0 0 0 0 0 PRESSAVG: 18700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18700 0 0 0 0 0 0 0 0 0 ENERGY: 18700 3941.1873 6785.9973 5505.8892 1212.0430 -42.4601 -1101.4674 0.0000 37277.5746 7361.0767 60939.8406 306.0868 53578.7639 61000.9244 301.9523 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 3971.9870 6937.3752 5527.4309 1142.1355 -42.4549 -1171.1990 0.0000 37287.2250 7255.5159 60908.0155 301.6974 53652.4996 60972.9491 302.0236 PRESSURE: 18900 0 0 0 0 0 0 0 0 0 GPRESSURE: 18900 0 0 0 0 0 0 0 0 0 PRESSAVG: 18900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18900 0 0 0 0 0 0 0 0 0 ENERGY: 18900 3973.0102 6774.2110 5473.5062 1195.6820 -43.1750 -1125.2164 0.0000 37274.6291 7249.9571 60772.6042 301.4662 53522.6471 60834.4711 301.1643 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 411.348, 0.0203696/step Wall: 413.091, 0.0204587/step, 2.74488 hours remaining, 94.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 4026.5291 6741.0255 5505.5697 1215.7776 -45.4694 -1111.2722 0.0000 37284.0302 7188.8517 60805.0422 298.9254 53616.1905 60867.3987 301.3808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 3981.4648 6959.1096 5466.4281 1158.6349 -45.2824 -1184.9846 0.0000 37253.8737 7262.9627 60852.2068 302.0070 53589.2441 60917.6420 301.3835 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 3972.1849 6737.5702 5515.4129 1199.1995 -45.6201 -1099.0368 0.0000 37216.3478 7240.9331 60736.9916 301.0910 53496.0586 60796.6494 301.0558 PRESSURE: 19300 0 0 0 0 0 0 0 0 0 GPRESSURE: 19300 0 0 0 0 0 0 0 0 0 PRESSAVG: 19300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19300 0 0 0 0 0 0 0 0 0 ENERGY: 19300 4026.4456 6611.0333 5487.3355 1230.4577 -46.0118 -1147.8560 0.0000 37239.7645 7299.2247 60700.3935 303.5149 53401.1688 60768.3020 299.8982 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 ENERGY: 19400 3996.2206 6806.9300 5508.5927 1201.9532 -44.6405 -1189.4423 0.0000 37242.7700 7118.4916 60640.8753 295.9997 53522.3837 60706.0080 299.6225 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 ENERGY: 19500 3960.0985 6794.7967 5484.5956 1202.9684 -45.2229 -1093.3798 0.0000 37208.1276 7120.8352 60632.8194 296.0971 53511.9841 60693.8346 298.8930 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 4038.5215 6727.4731 5473.0993 1201.5276 -43.3082 -1129.2274 0.0000 37224.2452 7169.7606 60662.0918 298.1315 53492.3312 60727.6254 297.9554 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 4006.6978 6841.5614 5518.1913 1220.4073 -44.4041 -1178.2561 0.0000 37220.6182 7118.5491 60703.3650 296.0021 53584.8159 60763.5346 298.5398 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 4073.1788 6618.0357 5507.2213 1219.1272 -43.2931 -1123.4159 0.0000 37222.6707 7248.0020 60721.5266 301.3849 53473.5246 60784.5382 300.1601 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 3993.1131 6859.1052 5451.6495 1147.5022 -42.7964 -1165.8972 0.0000 37218.2539 7184.6858 60645.6160 298.7521 53460.9302 60708.4031 298.6849 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 431.71, 0.0203628/step Wall: 433.543, 0.0204527/step, 2.73839 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 4029.3397 6667.8863 5463.4472 1203.0258 -44.2912 -1139.2612 0.0000 37209.0868 7163.8037 60553.0372 297.8838 53389.2334 60613.8792 298.1554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 3984.5901 6817.8503 5471.9130 1219.6722 -45.2040 -1147.4554 0.0000 37199.8974 7082.2160 60583.4796 294.4913 53501.2636 60642.5423 297.8333 PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 ENERGY: 20200 3989.3868 6762.2746 5447.0453 1203.7339 -44.0182 -1162.9456 0.0000 37216.6004 7134.5334 60546.6105 296.6667 53412.0772 60604.1653 297.0272 LDB: ============= START OF LOAD BALANCING ============== 439.796 LDB: ============== END OF LOAD BALANCING =============== 439.796 LDB: =============== DONE WITH MIGRATION ================ 439.796 PRESSURE: 20300 0 0 0 0 0 0 0 0 0 GPRESSURE: 20300 0 0 0 0 0 0 0 0 0 PRESSAVG: 20300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20300 0 0 0 0 0 0 0 0 0 ENERGY: 20300 3937.2715 6791.5420 5432.3667 1207.8580 -42.7410 -1054.1950 0.0000 37220.6756 7175.4213 60668.1990 298.3669 53492.7777 60729.4285 298.2286 LDB: ============= START OF LOAD BALANCING ============== 441.854 LDB: ============== END OF LOAD BALANCING =============== 441.854 LDB: =============== DONE WITH MIGRATION ================ 441.854 PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 3976.0053 6765.3967 5462.5824 1169.1322 -42.8031 -1159.8402 0.0000 37227.2552 7261.3892 60659.1177 301.9416 53397.7285 60730.5540 299.9454 PRESSURE: 20500 0 0 0 0 0 0 0 0 0 GPRESSURE: 20500 0 0 0 0 0 0 0 0 0 PRESSAVG: 20500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20500 0 0 0 0 0 0 0 0 0 ENERGY: 20500 4002.8892 6758.2977 5495.7570 1209.4317 -43.5898 -1129.6470 0.0000 37210.8098 7218.9181 60722.8668 300.1756 53503.9487 60784.0134 300.9759 PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 ENERGY: 20600 4030.4466 6796.8308 5496.9471 1153.4521 -43.6653 -1197.4017 0.0000 37217.7747 7239.2502 60693.6346 301.0210 53454.3844 60759.7422 300.6501 PRESSURE: 20700 0 0 0 0 0 0 0 0 0 GPRESSURE: 20700 0 0 0 0 0 0 0 0 0 PRESSAVG: 20700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20700 0 0 0 0 0 0 0 0 0 ENERGY: 20700 4000.9581 6867.6944 5529.4394 1181.6443 -43.0133 -1251.2274 0.0000 37232.7957 7236.7739 60755.0651 300.9181 53518.2912 60816.0216 301.4661 PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 4036.8926 6750.1247 5496.1133 1178.6063 -44.4465 -1137.7757 0.0000 37219.6836 7246.2350 60745.4334 301.3115 53499.1984 60812.6952 302.0901 PRESSURE: 20900 0 0 0 0 0 0 0 0 0 GPRESSURE: 20900 0 0 0 0 0 0 0 0 0 PRESSAVG: 20900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20900 0 0 0 0 0 0 0 0 0 ENERGY: 20900 3974.7913 6779.3217 5559.2855 1195.7005 -43.8736 -1182.3660 0.0000 37244.6276 7322.4482 60849.9352 304.4805 53527.4870 60919.0540 301.5058 PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 452.101, 0.0203905/step Wall: 454.01, 0.0204661/step, 2.7345 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 3908.6919 6712.0488 5534.2978 1198.2738 -43.6849 -1128.4093 0.0000 37240.0123 7340.3830 60761.6134 305.2263 53421.2304 60826.9079 302.1869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 4012.2003 6816.3546 5474.3667 1178.4014 -41.6017 -1176.4349 0.0000 37230.1725 7200.0583 60693.5172 299.3914 53493.4588 60758.3773 301.3591 PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 ENERGY: 21200 3935.7661 6716.1553 5519.2201 1245.5257 -41.9286 -1180.9302 0.0000 37237.0866 7306.6026 60737.4976 303.8217 53430.8950 60805.8289 301.6868 PRESSURE: 21300 0 0 0 0 0 0 0 0 0 GPRESSURE: 21300 0 0 0 0 0 0 0 0 0 PRESSAVG: 21300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21300 0 0 0 0 0 0 0 0 0 ENERGY: 21300 4039.9587 6763.3122 5530.2099 1168.5896 -42.1371 -1184.7215 0.0000 37233.9917 7272.2485 60781.4521 302.3932 53509.2036 60842.6879 301.9030 PRESSURE: 21400 0 0 0 0 0 0 0 0 0 GPRESSURE: 21400 0 0 0 0 0 0 0 0 0 PRESSAVG: 21400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21400 0 0 0 0 0 0 0 0 0 ENERGY: 21400 3979.2228 6676.3096 5527.5767 1221.2562 -41.5390 -1118.6612 0.0000 37257.9668 7210.4908 60712.6227 299.8252 53502.1319 60774.4435 301.5820 PRESSURE: 21500 0 0 0 0 0 0 0 0 0 GPRESSURE: 21500 0 0 0 0 0 0 0 0 0 PRESSAVG: 21500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21500 0 0 0 0 0 0 0 0 0 ENERGY: 21500 3983.7503 6819.0478 5476.4341 1150.1777 -40.4437 -1260.3857 0.0000 37258.5405 7259.9937 60647.1148 301.8836 53387.1211 60713.9142 300.1214 PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 4007.2234 6770.2867 5493.1864 1171.5168 -42.5721 -1160.5972 0.0000 37243.9009 7229.9342 60712.8791 300.6336 53482.9449 60784.4195 299.8260 PRESSURE: 21700 0 0 0 0 0 0 0 0 0 GPRESSURE: 21700 0 0 0 0 0 0 0 0 0 PRESSAVG: 21700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21700 0 0 0 0 0 0 0 0 0 ENERGY: 21700 4027.2804 6803.6572 5468.1397 1178.4400 -43.1962 -1150.2526 0.0000 37231.0342 7196.1669 60711.2695 299.2295 53515.1026 60771.6042 300.9741 PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 ENERGY: 21800 3972.7645 6784.6782 5570.5082 1197.6581 -41.4944 -1177.4703 0.0000 37221.6609 7259.0678 60787.3729 301.8451 53528.3051 60851.9040 301.1232 PRESSURE: 21900 0 0 0 0 0 0 0 0 0 GPRESSURE: 21900 0 0 0 0 0 0 0 0 0 PRESSAVG: 21900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21900 0 0 0 0 0 0 0 0 0 ENERGY: 21900 3966.3138 6853.5956 5452.1682 1227.2089 -41.9556 -1180.2536 0.0000 37224.4322 7374.2327 60875.7423 306.6338 53501.5096 60941.6323 303.2989 PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 472.485, 0.0203845/step Wall: 474.471, 0.0204611/step, 2.72814 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 3942.1222 6760.1382 5464.6150 1221.8941 -42.8199 -1136.8373 0.0000 37212.4428 7282.4479 60704.0032 302.8173 53421.5552 60767.1666 303.3314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 3963.1947 6786.7155 5510.2692 1178.4207 -43.9621 -1121.4782 0.0000 37229.8287 7219.2163 60722.2049 300.1880 53502.9886 60787.6914 300.9000 PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 ENERGY: 22200 3978.5648 6799.8011 5476.0910 1208.6498 -44.2380 -1152.0143 0.0000 37232.7231 7202.1012 60701.6786 299.4763 53499.5774 60767.1581 301.4758 PRESSURE: 22300 0 0 0 0 0 0 0 0 0 GPRESSURE: 22300 0 0 0 0 0 0 0 0 0 PRESSAVG: 22300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22300 0 0 0 0 0 0 0 0 0 ENERGY: 22300 3929.5535 6765.0608 5494.2427 1211.3236 -45.1374 -1234.1112 0.0000 37243.7994 7281.7563 60646.4879 302.7885 53364.7316 60716.9242 299.5914 PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 3989.7795 6635.8994 5509.1377 1217.9677 -45.0878 -1116.5474 0.0000 37218.3213 7239.3363 60648.8066 301.0246 53409.4703 60711.9084 299.7054 PRESSURE: 22500 0 0 0 0 0 0 0 0 0 GPRESSURE: 22500 0 0 0 0 0 0 0 0 0 PRESSAVG: 22500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22500 0 0 0 0 0 0 0 0 0 ENERGY: 22500 3901.5958 6760.4795 5456.7403 1210.7680 -44.1343 -1141.2964 0.0000 37237.1485 7287.4611 60668.7625 303.0257 53381.3014 60734.3070 299.5712 PRESSURE: 22600 0 0 0 0 0 0 0 0 0 GPRESSURE: 22600 0 0 0 0 0 0 0 0 0 PRESSAVG: 22600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22600 0 0 0 0 0 0 0 0 0 ENERGY: 22600 3891.1654 6789.7670 5499.1728 1235.7823 -44.8382 -1148.3806 0.0000 37180.6228 7357.5086 60760.8000 305.9384 53403.2914 60829.6550 301.4806 PRESSURE: 22700 0 0 0 0 0 0 0 0 0 GPRESSURE: 22700 0 0 0 0 0 0 0 0 0 PRESSAVG: 22700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22700 0 0 0 0 0 0 0 0 0 ENERGY: 22700 4039.4238 6745.3774 5498.6181 1211.9564 -42.9115 -1134.2559 0.0000 37170.3640 7180.3591 60668.9313 298.5722 53488.5722 60734.2462 301.1369 PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 ENERGY: 22800 3884.9923 6733.2752 5545.4891 1209.3658 -44.4795 -1133.0664 0.0000 37179.3553 7252.1742 60627.1060 301.5584 53374.9318 60684.0324 300.1543 PRESSURE: 22900 0 0 0 0 0 0 0 0 0 GPRESSURE: 22900 0 0 0 0 0 0 0 0 0 PRESSAVG: 22900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22900 0 0 0 0 0 0 0 0 0 ENERGY: 22900 3919.2166 6800.7186 5532.2329 1175.5830 -42.0041 -1137.4483 0.0000 37184.1087 7217.4182 60649.8257 300.1132 53432.4075 60713.5018 299.7819 PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 TIMING: 23000 CPU: 492.868, 0.0203827/step Wall: 494.95, 0.0204792/step, 2.72487 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 4033.6173 6802.9054 5497.2049 1207.5557 -40.8259 -1196.6816 0.0000 37162.6746 7174.1769 60640.6275 298.3152 53466.4506 60704.3891 300.3990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 0 0 0 0 0 0 0 0 0 GPRESSURE: 23100 0 0 0 0 0 0 0 0 0 PRESSAVG: 23100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23100 0 0 0 0 0 0 0 0 0 ENERGY: 23100 3883.6037 6742.4677 5504.5609 1215.0964 -41.5986 -1134.7083 0.0000 37165.7605 7239.9189 60575.1012 301.0488 53335.1824 60642.5612 299.5731 PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 ENERGY: 23200 3927.5774 6771.6673 5544.9817 1188.3844 -39.9675 -1180.2323 0.0000 37178.4571 7236.1555 60627.0236 300.8923 53390.8681 60692.0087 299.4515 PRESSURE: 23300 0 0 0 0 0 0 0 0 0 GPRESSURE: 23300 0 0 0 0 0 0 0 0 0 PRESSAVG: 23300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23300 0 0 0 0 0 0 0 0 0 ENERGY: 23300 3925.2347 6779.2079 5523.3544 1184.7259 -41.4845 -1208.2704 0.0000 37198.2217 7244.7852 60605.7749 301.2512 53360.9896 60672.0124 300.4748 PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 PRESSAVG: 23400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23400 0 0 0 0 0 0 0 0 0 ENERGY: 23400 3998.3836 6701.7423 5515.6943 1187.0734 -43.5780 -1190.1643 0.0000 37230.4830 7230.7805 60630.4149 300.6688 53399.6344 60693.3918 300.1172 PRESSURE: 23500 0 0 0 0 0 0 0 0 0 GPRESSURE: 23500 0 0 0 0 0 0 0 0 0 PRESSAVG: 23500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23500 0 0 0 0 0 0 0 0 0 ENERGY: 23500 3978.0197 6831.9704 5497.4278 1185.9783 -44.3176 -1114.2607 0.0000 37216.1928 7085.2574 60636.2680 294.6177 53551.0106 60695.4387 299.9854 PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 ENERGY: 23600 3944.0064 6667.7503 5484.4973 1263.7847 -43.3450 -1183.1556 0.0000 37221.4663 7186.5619 60541.5664 298.8301 53355.0044 60608.5658 299.3928 PRESSURE: 23700 0 0 0 0 0 0 0 0 0 GPRESSURE: 23700 0 0 0 0 0 0 0 0 0 PRESSAVG: 23700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23700 0 0 0 0 0 0 0 0 0 ENERGY: 23700 3927.2726 6674.7760 5489.0139 1204.4210 -44.8053 -1143.5200 0.0000 37219.8527 7176.9807 60503.9916 298.4317 53327.0109 60570.4524 297.6227 PRESSURE: 23800 0 0 0 0 0 0 0 0 0 GPRESSURE: 23800 0 0 0 0 0 0 0 0 0 PRESSAVG: 23800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23800 0 0 0 0 0 0 0 0 0 ENERGY: 23800 3921.3590 6700.3681 5504.8325 1213.7428 -43.2599 -1152.0523 0.0000 37187.6969 7211.0919 60543.7790 299.8502 53332.6870 60608.2602 298.2726 PRESSURE: 23900 0 0 0 0 0 0 0 0 0 GPRESSURE: 23900 0 0 0 0 0 0 0 0 0 PRESSAVG: 23900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23900 0 0 0 0 0 0 0 0 0 ENERGY: 23900 3949.8582 6776.4785 5471.3005 1160.9041 -41.9394 -1134.7661 0.0000 37192.5796 7207.8127 60582.2281 299.7138 53374.4153 60645.7980 300.1006 PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 513.261, 0.0203929/step Wall: 515.42, 0.0204698/step, 2.71793 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 3919.6281 6721.8401 5457.5679 1208.0715 -42.5226 -1145.1433 0.0000 37189.2909 7169.8014 60478.5339 298.1332 53308.7325 60541.5984 298.6722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 3891.5880 6694.3855 5496.4667 1188.8214 -41.9994 -1104.1185 0.0000 37177.4334 7222.7570 60525.3341 300.3352 53302.5771 60584.6032 298.6282 PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 ENERGY: 24200 3897.4641 6830.5815 5471.7510 1201.8288 -44.7785 -1223.5581 0.0000 37193.7400 7152.9841 60480.0129 297.4339 53327.0288 60547.9217 297.7455 LDB: ============= START OF LOAD BALANCING ============== 521.675 LDB: ============== END OF LOAD BALANCING =============== 521.675 LDB: =============== DONE WITH MIGRATION ================ 521.675 PRESSURE: 24300 0 0 0 0 0 0 0 0 0 GPRESSURE: 24300 0 0 0 0 0 0 0 0 0 PRESSAVG: 24300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24300 0 0 0 0 0 0 0 0 0 ENERGY: 24300 3868.8860 6717.6997 5481.1605 1189.2204 -43.0886 -1197.2007 0.0000 37212.8813 7234.8100 60464.3686 300.8364 53229.5585 60531.1528 297.1646 LDB: ============= START OF LOAD BALANCING ============== 523.732 LDB: ============== END OF LOAD BALANCING =============== 523.732 LDB: =============== DONE WITH MIGRATION ================ 523.732 PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 3970.8821 6763.8291 5507.2939 1179.1645 -42.8976 -1207.0267 0.0000 37222.7404 7113.0376 60507.0234 295.7729 53393.9857 60569.7543 297.7937 PRESSURE: 24500 0 0 0 0 0 0 0 0 0 GPRESSURE: 24500 0 0 0 0 0 0 0 0 0 PRESSAVG: 24500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24500 0 0 0 0 0 0 0 0 0 ENERGY: 24500 4013.2360 6752.8624 5508.7163 1237.3530 -43.1026 -1225.9272 0.0000 37201.8010 7181.8325 60626.7713 298.6335 53444.9388 60688.3994 299.2475 PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 ENERGY: 24600 3976.0375 6793.4923 5510.9187 1186.8952 -43.6561 -1187.7240 0.0000 37206.4110 7156.2007 60598.5753 297.5677 53442.3746 60657.6000 299.6782 PRESSURE: 24700 0 0 0 0 0 0 0 0 0 GPRESSURE: 24700 0 0 0 0 0 0 0 0 0 PRESSAVG: 24700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24700 0 0 0 0 0 0 0 0 0 ENERGY: 24700 4023.5353 6869.9467 5469.7343 1134.8693 -42.2952 -1219.4112 0.0000 37197.0378 7206.1602 60639.5772 299.6451 53433.4170 60707.1839 300.4081 PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 3841.9129 6747.0030 5492.5293 1200.9738 -43.4877 -1089.6910 0.0000 37180.2543 7331.7135 60661.2081 304.8658 53329.4946 60728.4691 301.2214 PRESSURE: 24900 0 0 0 0 0 0 0 0 0 GPRESSURE: 24900 0 0 0 0 0 0 0 0 0 PRESSAVG: 24900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24900 0 0 0 0 0 0 0 0 0 ENERGY: 24900 3889.4780 6841.5856 5514.1489 1193.5301 -43.1483 -1151.8165 0.0000 37190.6969 7250.2445 60684.7192 301.4782 53434.4746 60748.8996 302.2866 PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 533.649, 0.0203882/step Wall: 535.889, 0.0204697/step, 2.71224 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 3879.1834 6776.3399 5486.6722 1228.3728 -43.0366 -1125.2481 0.0000 37184.1233 7242.0711 60628.4781 301.1383 53386.4070 60696.9006 300.6780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 3922.5385 6786.1230 5517.8321 1208.5089 -43.4586 -1205.9430 0.0000 37193.1016 7240.6215 60619.3242 301.0780 53378.7026 60686.5442 301.0316 PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 3884.7265 6847.6996 5470.8408 1174.7418 -43.5654 -1135.8990 0.0000 37196.9805 7303.4623 60698.9871 303.6911 53395.5248 60753.1563 303.0172 PRESSURE: 25300 0 0 0 0 0 0 0 0 0 GPRESSURE: 25300 0 0 0 0 0 0 0 0 0 PRESSAVG: 25300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25300 0 0 0 0 0 0 0 0 0 ENERGY: 25300 3963.7863 6773.2027 5506.2957 1152.9830 -44.5246 -1160.4499 0.0000 37179.5080 7237.3584 60608.1597 300.9424 53370.8013 60671.2721 300.1477 PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 ENERGY: 25400 3973.1884 6845.7005 5481.1763 1195.7036 -43.1917 -1200.0480 0.0000 37198.7045 7144.0375 60595.2710 297.0619 53451.2336 60653.8340 300.0781 PRESSURE: 25500 0 0 0 0 0 0 0 0 0 GPRESSURE: 25500 0 0 0 0 0 0 0 0 0 PRESSAVG: 25500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25500 0 0 0 0 0 0 0 0 0 ENERGY: 25500 3989.2695 6879.8543 5514.8305 1184.6737 -42.4542 -1271.8077 0.0000 37194.5670 7198.8822 60647.8152 299.3424 53448.9330 60712.1483 300.1629 PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 3909.3319 6714.7421 5513.2045 1232.0380 -42.9784 -1136.3123 0.0000 37171.8416 7436.9423 60798.8097 309.2414 53361.8674 60866.6195 302.8219 PRESSURE: 25700 0 0 0 0 0 0 0 0 0 GPRESSURE: 25700 0 0 0 0 0 0 0 0 0 PRESSAVG: 25700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25700 0 0 0 0 0 0 0 0 0 ENERGY: 25700 3927.6184 6869.2633 5523.7056 1197.5571 -45.2433 -1158.9340 0.0000 37174.9662 7300.4356 60789.3689 303.5652 53488.9333 60852.6395 305.0811 PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 PRESSAVG: 25800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25800 0 0 0 0 0 0 0 0 0 ENERGY: 25800 3952.0308 6878.3565 5496.6583 1192.3380 -44.0595 -1205.4193 0.0000 37169.3593 7309.8208 60749.0849 303.9555 53439.2641 60812.5084 303.1362 PRESSURE: 25900 0 0 0 0 0 0 0 0 0 GPRESSURE: 25900 0 0 0 0 0 0 0 0 0 PRESSAVG: 25900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25900 0 0 0 0 0 0 0 0 0 ENERGY: 25900 3860.6224 6842.0746 5504.0150 1201.7277 -43.4740 -1165.7814 0.0000 37183.5832 7264.7717 60647.5391 302.0823 53382.7674 60716.1313 302.1084 PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 TIMING: 26000 CPU: 554.358, 0.020709/step Wall: 556.686, 0.0207966/step, 2.74977 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 3919.8007 6790.6639 5500.5882 1221.9224 -43.6468 -1187.2596 0.0000 37192.3998 7255.7492 60650.2179 301.7071 53394.4686 60713.7574 300.3531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 3934.4200 6787.8719 5524.2505 1187.7008 -43.7330 -1184.6723 0.0000 37193.4745 7123.7686 60523.0811 296.2191 53399.3124 60589.8856 299.4882 PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 ENERGY: 26200 3963.5042 6796.1646 5471.1029 1235.9291 -43.9123 -1240.3620 0.0000 37198.8862 7137.7875 60519.1004 296.8020 53381.3129 60583.6878 299.0629 PRESSURE: 26300 0 0 0 0 0 0 0 0 0 GPRESSURE: 26300 0 0 0 0 0 0 0 0 0 PRESSAVG: 26300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26300 0 0 0 0 0 0 0 0 0 ENERGY: 26300 3992.9099 6808.1773 5518.2370 1180.1875 -43.0253 -1180.0788 0.0000 37196.7923 7104.2619 60577.4618 295.4080 53473.1999 60636.4963 299.0434 PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 3885.7966 6804.6051 5469.7545 1210.7214 -42.7359 -1165.3818 0.0000 37201.6711 7250.0475 60614.4786 301.4700 53364.4311 60670.1473 300.6042 PRESSURE: 26500 0 0 0 0 0 0 0 0 0 GPRESSURE: 26500 0 0 0 0 0 0 0 0 0 PRESSAVG: 26500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26500 0 0 0 0 0 0 0 0 0 ENERGY: 26500 3958.3950 6762.2571 5479.5144 1200.4859 -42.7405 -1209.1232 0.0000 37202.8435 7111.0326 60462.6647 295.6895 53351.6321 60523.2122 298.5066 PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 ENERGY: 26600 3945.4585 6775.1937 5512.0986 1149.0686 -40.2079 -1172.9891 0.0000 37173.4921 7143.2112 60485.3256 297.0275 53342.1144 60546.9480 297.6550 PRESSURE: 26700 0 0 0 0 0 0 0 0 0 GPRESSURE: 26700 0 0 0 0 0 0 0 0 0 PRESSAVG: 26700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26700 0 0 0 0 0 0 0 0 0 ENERGY: 26700 3950.0233 6743.1093 5435.5506 1212.1332 -41.6382 -1210.1322 0.0000 37168.8832 7222.3592 60480.2884 300.3187 53257.9292 60538.5364 297.5237 PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 3924.9762 6798.0361 5518.5933 1178.8246 -43.2242 -1219.1466 0.0000 37199.1818 7113.0433 60470.2846 295.7731 53357.2413 60532.4107 298.2573 PRESSURE: 26900 0 0 0 0 0 0 0 0 0 GPRESSURE: 26900 0 0 0 0 0 0 0 0 0 PRESSAVG: 26900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26900 0 0 0 0 0 0 0 0 0 ENERGY: 26900 3881.8751 6721.1148 5507.2224 1228.8497 -45.7460 -1168.3946 0.0000 37185.1820 7151.8431 60461.9465 297.3865 53310.1034 60518.8672 298.0273 PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 575.054, 0.0206953/step Wall: 577.47, 0.0207839/step, 2.74232 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 3943.6756 6674.8797 5512.6694 1232.7644 -42.7567 -1195.0288 0.0000 37192.1267 7195.7346 60514.0648 299.2116 53318.3303 60578.3233 297.5719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 4008.1265 6630.4664 5473.7196 1290.1486 -42.7948 -1170.1021 0.0000 37207.0665 7147.9050 60544.5357 297.2227 53396.6307 60605.2706 299.9025 PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 ENERGY: 27200 3976.7941 6739.5665 5467.6258 1229.8985 -43.1934 -1210.8493 0.0000 37183.9989 7176.0280 60519.8692 298.3921 53343.8411 60581.4772 299.9992 PRESSURE: 27300 0 0 0 0 0 0 0 0 0 GPRESSURE: 27300 0 0 0 0 0 0 0 0 0 PRESSAVG: 27300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27300 0 0 0 0 0 0 0 0 0 ENERGY: 27300 3928.7700 6718.0030 5482.7812 1220.0681 -44.2508 -1173.3537 0.0000 37206.9364 7147.9844 60486.9387 297.2260 53338.9543 60552.0943 298.1696 PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 ENERGY: 27400 3787.8589 6748.8574 5487.7266 1185.7133 -42.4699 -1118.3937 0.0000 37194.3837 7159.9639 60403.6402 297.7242 53243.6763 60462.8903 298.3436 PRESSURE: 27500 0 0 0 0 0 0 0 0 0 GPRESSURE: 27500 0 0 0 0 0 0 0 0 0 PRESSAVG: 27500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27500 0 0 0 0 0 0 0 0 0 ENERGY: 27500 3878.8246 6656.8390 5471.2359 1214.2470 -43.4351 -1202.2664 0.0000 37194.4329 7221.5490 60391.4270 300.2850 53169.8780 60454.4573 297.5005 PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 3944.2626 6657.8735 5494.1458 1207.4117 -41.7915 -1188.1103 0.0000 37187.2604 7141.9433 60402.9955 296.9748 53261.0522 60461.8117 296.5578 PRESSURE: 27700 0 0 0 0 0 0 0 0 0 GPRESSURE: 27700 0 0 0 0 0 0 0 0 0 PRESSAVG: 27700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27700 0 0 0 0 0 0 0 0 0 ENERGY: 27700 3874.6178 6752.9749 5454.0768 1218.5624 -44.3318 -1211.0946 0.0000 37205.1642 7129.3589 60379.3286 296.4515 53249.9698 60441.8065 296.9518 PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 ENERGY: 27800 3986.4530 6735.5279 5463.3179 1202.9989 -44.0478 -1199.8364 0.0000 37214.7035 7034.4820 60393.5989 292.5064 53359.1169 60450.7682 295.9878 PRESSURE: 27900 0 0 0 0 0 0 0 0 0 GPRESSURE: 27900 0 0 0 0 0 0 0 0 0 PRESSAVG: 27900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27900 0 0 0 0 0 0 0 0 0 ENERGY: 27900 3891.2242 6765.7832 5500.0207 1182.3739 -42.8345 -1167.4429 0.0000 37204.9093 7128.5765 60462.6103 296.4190 53334.0339 60526.7711 297.1483 PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 595.385, 0.020331/step Wall: 597.879, 0.0204095/step, 2.68725 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 3880.4524 6762.9361 5533.0160 1206.2022 -43.1239 -1222.1629 0.0000 37212.2979 7140.7010 60470.3187 296.9232 53329.6177 60537.8954 297.6844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 3928.8392 6634.8319 5508.6007 1229.7312 -43.3197 -1128.6021 0.0000 37190.1183 7136.9857 60457.1853 296.7687 53320.1995 60526.4186 298.7349 PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 ENERGY: 28200 3883.4188 6734.8039 5536.1925 1176.8210 -43.3405 -1160.1678 0.0000 37178.6823 7180.9691 60487.3793 298.5976 53306.4103 60553.8672 298.0140 LDB: ============= START OF LOAD BALANCING ============== 604.136 LDB: ============== END OF LOAD BALANCING =============== 604.136 LDB: =============== DONE WITH MIGRATION ================ 604.137 PRESSURE: 28300 0 0 0 0 0 0 0 0 0 GPRESSURE: 28300 0 0 0 0 0 0 0 0 0 PRESSAVG: 28300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28300 0 0 0 0 0 0 0 0 0 ENERGY: 28300 3984.0785 6702.3010 5507.4336 1184.3564 -42.7261 -1208.1491 0.0000 37177.8904 7167.6990 60472.8837 298.0458 53305.1847 60537.3852 298.7713 LDB: ============= START OF LOAD BALANCING ============== 606.195 LDB: ============== END OF LOAD BALANCING =============== 606.195 LDB: =============== DONE WITH MIGRATION ================ 606.195 PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 3858.5310 6729.0669 5517.2145 1180.8815 -42.8554 -1167.7552 0.0000 37158.9979 7134.4193 60368.5003 296.6620 53234.0811 60432.9444 297.5883 PRESSURE: 28500 0 0 0 0 0 0 0 0 0 GPRESSURE: 28500 0 0 0 0 0 0 0 0 0 PRESSAVG: 28500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28500 0 0 0 0 0 0 0 0 0 ENERGY: 28500 3977.4693 6691.5573 5526.6423 1210.9379 -45.3725 -1247.0713 0.0000 37172.8596 7223.2904 60510.3130 300.3574 53287.0226 60575.7046 297.6308 PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 ENERGY: 28600 3949.9841 6706.3020 5484.5320 1218.9579 -45.5851 -1195.3058 0.0000 37179.6225 7127.5932 60426.1010 296.3781 53298.5078 60490.0506 298.9625 PRESSURE: 28700 0 0 0 0 0 0 0 0 0 GPRESSURE: 28700 0 0 0 0 0 0 0 0 0 PRESSAVG: 28700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28700 0 0 0 0 0 0 0 0 0 ENERGY: 28700 3942.9201 6658.7750 5492.8513 1240.2810 -44.9951 -1179.6538 0.0000 37155.5921 7218.2213 60483.9919 300.1466 53265.7705 60549.9329 298.4839 PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 ENERGY: 28800 3982.8473 6758.8707 5454.5180 1199.1827 -44.1581 -1206.8182 0.0000 37186.9776 7286.5229 60617.9427 302.9867 53331.4198 60672.6413 300.8321 PRESSURE: 28900 0 0 0 0 0 0 0 0 0 GPRESSURE: 28900 0 0 0 0 0 0 0 0 0 PRESSAVG: 28900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28900 0 0 0 0 0 0 0 0 0 ENERGY: 28900 3937.8922 6749.2224 5499.8379 1195.7768 -44.1504 -1194.4675 0.0000 37207.9454 7154.8629 60506.9198 297.5120 53352.0569 60571.4905 300.4904 PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 TIMING: 29000 CPU: 615.779, 0.0203944/step Wall: 618.351, 0.0204714/step, 2.68972 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 3929.6205 6750.0233 5472.2049 1189.5912 -43.7701 -1194.9563 0.0000 37184.7829 7186.1975 60473.6940 298.8150 53287.4965 60532.2002 297.2198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 4046.1996 6610.5993 5486.9052 1226.3651 -44.3685 -1214.5700 0.0000 37200.8521 7163.4845 60475.4671 297.8705 53311.9826 60544.2780 298.9357 PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 ENERGY: 29200 3964.3994 6795.1877 5463.6140 1198.1195 -43.8134 -1183.5254 0.0000 37171.7569 7170.7109 60536.4497 298.1710 53365.7388 60603.2445 298.2577 PRESSURE: 29300 0 0 0 0 0 0 0 0 0 GPRESSURE: 29300 0 0 0 0 0 0 0 0 0 PRESSAVG: 29300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29300 0 0 0 0 0 0 0 0 0 ENERGY: 29300 4002.7657 6711.3763 5478.4730 1252.0479 -43.3435 -1234.3827 0.0000 37162.5254 7194.1517 60523.6138 299.1457 53329.4621 60585.1237 300.1747 PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 PRESSAVG: 29400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29400 0 0 0 0 0 0 0 0 0 ENERGY: 29400 3967.2887 6734.7477 5525.0458 1215.7784 -42.9442 -1263.4122 0.0000 37136.4594 7197.8176 60470.7811 299.2982 53272.9635 60534.1143 300.3553 PRESSURE: 29500 0 0 0 0 0 0 0 0 0 GPRESSURE: 29500 0 0 0 0 0 0 0 0 0 PRESSAVG: 29500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29500 0 0 0 0 0 0 0 0 0 ENERGY: 29500 3869.1932 6822.2112 5480.2790 1239.8924 -45.0792 -1240.1370 0.0000 37168.6047 7106.1181 60401.0825 295.4852 53294.9644 60462.6411 298.5067 PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 4026.9510 6712.2515 5517.3206 1159.5982 -45.1137 -1292.9711 0.0000 37195.0914 7104.5727 60377.7006 295.4209 53273.1279 60439.7234 297.3564 PRESSURE: 29700 0 0 0 0 0 0 0 0 0 GPRESSURE: 29700 0 0 0 0 0 0 0 0 0 PRESSAVG: 29700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29700 0 0 0 0 0 0 0 0 0 ENERGY: 29700 3949.5656 6773.9497 5460.8050 1196.8180 -44.7581 -1206.1552 0.0000 37164.0922 7151.7402 60446.0574 297.3822 53294.3172 60501.0400 296.9408 PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 ENERGY: 29800 3905.7207 6589.3064 5539.9727 1241.5287 -44.2981 -1205.8710 0.0000 37185.6772 7154.0807 60366.1173 297.4795 53212.0367 60428.3946 296.9171 PRESSURE: 29900 0 0 0 0 0 0 0 0 0 GPRESSURE: 29900 0 0 0 0 0 0 0 0 0 PRESSAVG: 29900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29900 0 0 0 0 0 0 0 0 0 ENERGY: 29900 3903.7263 6762.5328 5499.7425 1207.1304 -43.0107 -1233.0947 0.0000 37150.0922 7131.9027 60379.0215 296.5573 53247.1188 60445.3726 298.3255 PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 636.112, 0.0203329/step Wall: 638.788, 0.0204376/step, 2.6796 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 3880.4676 6746.1758 5499.7451 1142.4403 -42.7206 -1198.9233 0.0000 37137.7459 7198.8076 60363.7384 299.3393 53164.9308 60426.6726 297.7100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 3866.8273 6667.5556 5419.8427 1229.1246 -42.6182 -1125.8111 0.0000 37152.0534 7134.5067 60301.4811 296.6656 53166.9744 60367.1118 296.1440 PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 ENERGY: 30200 3845.4731 6802.8782 5482.9966 1214.5681 -42.9265 -1213.4174 0.0000 37159.8545 7110.8286 60360.2552 295.6810 53249.4266 60422.8926 295.9525 PRESSURE: 30300 0 0 0 0 0 0 0 0 0 GPRESSURE: 30300 0 0 0 0 0 0 0 0 0 PRESSAVG: 30300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30300 0 0 0 0 0 0 0 0 0 ENERGY: 30300 3911.0871 6848.7307 5500.1767 1178.7773 -42.7753 -1218.5032 0.0000 37152.4788 7147.3664 60477.3386 297.2003 53329.9721 60539.3324 298.9153 PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 3944.7861 6770.9964 5508.4157 1231.3739 -44.5437 -1207.5620 0.0000 37131.2670 7173.5555 60508.2889 298.2893 53334.7335 60571.6606 299.1921 PRESSURE: 30500 0 0 0 0 0 0 0 0 0 GPRESSURE: 30500 0 0 0 0 0 0 0 0 0 PRESSAVG: 30500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30500 0 0 0 0 0 0 0 0 0 ENERGY: 30500 3916.0172 6822.2257 5488.9269 1182.8738 -42.8062 -1188.4254 0.0000 37113.2197 7183.4509 60475.4825 298.7008 53292.0316 60540.6156 299.9029 PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 ENERGY: 30600 3944.4894 6708.1339 5460.9281 1222.7731 -42.1944 -1209.1314 0.0000 37153.2864 7202.7828 60441.0680 299.5046 53238.2852 60504.0233 300.3027 PRESSURE: 30700 0 0 0 0 0 0 0 0 0 GPRESSURE: 30700 0 0 0 0 0 0 0 0 0 PRESSAVG: 30700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30700 0 0 0 0 0 0 0 0 0 ENERGY: 30700 3830.6794 6766.0620 5479.4692 1226.4232 -43.2129 -1139.6109 0.0000 37132.3534 7134.7515 60386.9149 296.6758 53252.1633 60450.6131 298.5925 PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 3850.9865 6700.8226 5462.5030 1185.5631 -44.2593 -1134.1527 0.0000 37120.9371 7245.3301 60387.7304 301.2738 53142.4003 60449.7680 297.5956 PRESSURE: 30900 0 0 0 0 0 0 0 0 0 GPRESSURE: 30900 0 0 0 0 0 0 0 0 0 PRESSAVG: 30900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30900 0 0 0 0 0 0 0 0 0 ENERGY: 30900 3859.9242 6712.7485 5470.8490 1235.3120 -44.4948 -1240.9035 0.0000 37130.6129 7202.5690 60326.6174 299.4958 53124.0484 60384.0764 296.4842 PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 656.472, 0.0203605/step Wall: 659.228, 0.0204396/step, 2.67418 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 4044.1269 6707.3394 5427.5415 1214.2552 -42.3637 -1280.3611 0.0000 37149.1503 7103.6977 60323.3861 295.3845 53219.6885 60384.1999 296.9854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 3894.6320 6698.4683 5440.2691 1231.1897 -42.8544 -1149.3176 0.0000 37135.5647 7172.4137 60380.3655 298.2418 53207.9518 60451.5132 297.8294 PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 3878.7148 6795.7984 5432.4659 1218.6997 -44.1219 -1165.1685 0.0000 37128.0855 7178.3891 60422.8631 298.4903 53244.4740 60480.5037 298.1406 PRESSURE: 31300 0 0 0 0 0 0 0 0 0 GPRESSURE: 31300 0 0 0 0 0 0 0 0 0 PRESSAVG: 31300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31300 0 0 0 0 0 0 0 0 0 ENERGY: 31300 3914.0686 6673.9287 5490.1511 1231.3694 -42.4021 -1139.6854 0.0000 37101.2766 7139.4248 60368.1316 296.8701 53228.7068 60423.6445 297.9823 PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 ENERGY: 31400 3824.8069 6826.6036 5468.5028 1128.6347 -43.1796 -1169.1414 0.0000 37119.1493 7194.0067 60349.3828 299.1397 53155.3762 60406.5994 297.2584 PRESSURE: 31500 0 0 0 0 0 0 0 0 0 GPRESSURE: 31500 0 0 0 0 0 0 0 0 0 PRESSAVG: 31500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31500 0 0 0 0 0 0 0 0 0 ENERGY: 31500 3936.1591 6796.2112 5448.8694 1186.9329 -44.6475 -1239.2074 0.0000 37135.2374 7221.7273 60441.2823 300.2924 53219.5549 60510.0846 297.3034 PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 3972.2767 6692.5553 5458.7085 1215.1663 -44.2770 -1172.0930 0.0000 37121.7071 7254.4069 60498.4507 301.6513 53244.0439 60568.0312 300.0733 PRESSURE: 31700 0 0 0 0 0 0 0 0 0 GPRESSURE: 31700 0 0 0 0 0 0 0 0 0 PRESSAVG: 31700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31700 0 0 0 0 0 0 0 0 0 ENERGY: 31700 3965.5378 6812.7547 5458.5866 1194.3854 -45.5677 -1175.8630 0.0000 37104.3410 7294.1525 60608.3274 303.3040 53314.1749 60674.1192 301.5204 PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 PRESSAVG: 31800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31800 0 0 0 0 0 0 0 0 0 ENERGY: 31800 3866.5739 6841.4439 5500.1371 1224.0948 -44.0458 -1161.1733 0.0000 37090.7368 7183.5087 60501.2762 298.7032 53317.7675 60567.9945 301.2353 PRESSURE: 31900 0 0 0 0 0 0 0 0 0 GPRESSURE: 31900 0 0 0 0 0 0 0 0 0 PRESSAVG: 31900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31900 0 0 0 0 0 0 0 0 0 ENERGY: 31900 3923.4507 6742.2675 5461.3057 1249.0629 -44.6770 -1157.7671 0.0000 37128.8448 7206.0894 60508.5767 299.6421 53302.4873 60580.5052 300.2244 PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 676.8, 0.0203281/step Wall: 679.635, 0.0204066/step, 2.6642 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 3921.5817 6843.8172 5448.0976 1203.5091 -44.0266 -1202.7195 0.0000 37121.5023 7241.6739 60533.4358 301.1218 53291.7619 60599.6128 300.2132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 3990.4090 6809.4146 5475.5205 1180.7258 -43.4681 -1250.5642 0.0000 37105.5319 7189.8854 60457.4550 298.9683 53267.5696 60520.3563 299.8398 PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 ENERGY: 32200 3913.5349 6837.0297 5438.6086 1213.9210 -43.1038 -1179.4994 0.0000 37137.0016 7175.8795 60493.3721 298.3860 53317.4926 60557.4447 299.6325 LDB: ============= START OF LOAD BALANCING ============== 685.88 LDB: ============== END OF LOAD BALANCING =============== 685.88 LDB: =============== DONE WITH MIGRATION ================ 685.88 PRESSURE: 32300 0 0 0 0 0 0 0 0 0 GPRESSURE: 32300 0 0 0 0 0 0 0 0 0 PRESSAVG: 32300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32300 0 0 0 0 0 0 0 0 0 ENERGY: 32300 3964.8998 6713.4858 5481.6034 1212.6380 -41.8840 -1140.7439 0.0000 37140.4962 7108.8551 60439.3505 295.5990 53330.4954 60497.2002 299.1788 LDB: ============= START OF LOAD BALANCING ============== 687.929 LDB: ============== END OF LOAD BALANCING =============== 687.929 LDB: =============== DONE WITH MIGRATION ================ 687.929 PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 3956.3523 6754.4876 5444.2562 1189.2590 -42.2718 -1132.6986 0.0000 37126.7827 7176.3823 60472.5497 298.4069 53296.1674 60529.6239 298.0419 PRESSURE: 32500 0 0 0 0 0 0 0 0 0 GPRESSURE: 32500 0 0 0 0 0 0 0 0 0 PRESSAVG: 32500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32500 0 0 0 0 0 0 0 0 0 ENERGY: 32500 3964.5148 6765.1707 5464.1605 1194.4594 -41.6269 -1199.2010 0.0000 37160.2753 7155.5660 60463.3187 297.5413 53307.7527 60525.1462 299.0709 PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 ENERGY: 32600 3991.8094 6702.9547 5528.8294 1200.2239 -43.6189 -1217.8772 0.0000 37166.5835 7195.0922 60523.9971 299.1849 53328.9049 60591.0922 299.4341 PRESSURE: 32700 0 0 0 0 0 0 0 0 0 GPRESSURE: 32700 0 0 0 0 0 0 0 0 0 PRESSAVG: 32700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32700 0 0 0 0 0 0 0 0 0 ENERGY: 32700 3996.7070 6792.1991 5443.0419 1216.3760 -43.1373 -1244.7624 0.0000 37174.8080 7070.7704 60406.0027 294.0153 53335.2322 60469.2281 297.6080 PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 3957.3125 6816.5314 5483.1091 1184.5027 -44.9074 -1282.0005 0.0000 37145.4262 7128.3472 60388.3210 296.4095 53259.9738 60452.7712 297.2798 PRESSURE: 32900 0 0 0 0 0 0 0 0 0 GPRESSURE: 32900 0 0 0 0 0 0 0 0 0 PRESSAVG: 32900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32900 0 0 0 0 0 0 0 0 0 ENERGY: 32900 3926.5783 6661.1083 5453.1827 1216.8838 -44.5112 -1193.5357 0.0000 37121.7307 7226.6858 60368.1228 300.4986 53141.4369 60429.1766 296.8445 PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 697.104, 0.0203035/step Wall: 700.093, 0.0204583/step, 2.66526 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 3962.9144 6756.6856 5490.5041 1216.5477 -45.8609 -1201.0998 0.0000 37131.0067 7107.1299 60417.8278 295.5272 53310.6978 60478.9195 297.7156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 4006.7170 6702.4535 5478.0091 1188.8749 -46.5938 -1228.4649 0.0000 37140.3497 7235.5045 60476.8500 300.8653 53241.3456 60543.3200 297.4611 PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 ENERGY: 33200 3978.7860 6790.2206 5513.3260 1196.4485 -46.3515 -1196.7129 0.0000 37145.6561 7125.5371 60506.9100 296.2926 53381.3729 60570.8596 300.5399 PRESSURE: 33300 0 0 0 0 0 0 0 0 0 GPRESSURE: 33300 0 0 0 0 0 0 0 0 0 PRESSAVG: 33300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33300 0 0 0 0 0 0 0 0 0 ENERGY: 33300 3999.4866 6661.3858 5478.7927 1210.4994 -45.0270 -1183.4598 0.0000 37150.8344 7222.3672 60494.8792 300.3190 53272.5121 60557.4336 300.5542 PRESSURE: 33400 0 0 0 0 0 0 0 0 0 GPRESSURE: 33400 0 0 0 0 0 0 0 0 0 PRESSAVG: 33400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33400 0 0 0 0 0 0 0 0 0 ENERGY: 33400 3998.2420 6702.0966 5440.3769 1171.0348 -44.9572 -1218.5568 0.0000 37142.9153 7267.7119 60458.8634 302.2045 53191.1516 60522.5492 299.1033 PRESSURE: 33500 0 0 0 0 0 0 0 0 0 GPRESSURE: 33500 0 0 0 0 0 0 0 0 0 PRESSAVG: 33500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33500 0 0 0 0 0 0 0 0 0 ENERGY: 33500 3882.8911 6817.5829 5510.9481 1204.4985 -42.9818 -1186.7055 0.0000 37118.4906 7179.2994 60484.0234 298.5282 53304.7240 60546.7439 298.8673 PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 ENERGY: 33600 4007.2769 6722.0205 5478.7674 1183.7052 -42.2889 -1164.4956 0.0000 37102.8249 7264.8324 60552.6429 302.0848 53287.8105 60618.3925 300.2098 PRESSURE: 33700 0 0 0 0 0 0 0 0 0 GPRESSURE: 33700 0 0 0 0 0 0 0 0 0 PRESSAVG: 33700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33700 0 0 0 0 0 0 0 0 0 ENERGY: 33700 4009.2206 6719.5674 5435.4704 1208.1095 -46.1901 -1178.0719 0.0000 37082.6494 7252.2284 60482.9838 301.5607 53230.7554 60553.2940 300.1920 PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 ENERGY: 33800 3955.9097 6763.1215 5468.0096 1194.9515 -44.0615 -1156.4017 0.0000 37103.6482 7190.7204 60475.8978 299.0031 53285.1774 60542.1485 299.7748 PRESSURE: 33900 0 0 0 0 0 0 0 0 0 GPRESSURE: 33900 0 0 0 0 0 0 0 0 0 PRESSAVG: 33900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33900 0 0 0 0 0 0 0 0 0 ENERGY: 33900 3968.2514 6861.6527 5475.2925 1182.7611 -45.9680 -1197.3877 0.0000 37106.9164 7163.6084 60515.1267 297.8757 53351.5182 60583.3547 300.4418 PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 717.38, 0.0202759/step Wall: 720.46, 0.0203675/step, 2.64778 hours remaining, 94.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 3932.5535 6794.3924 5456.8256 1181.5756 -46.0703 -1112.7814 0.0000 37104.2874 7147.8866 60458.6694 297.2220 53310.7828 60516.3385 299.2223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 3900.0117 6785.0538 5415.9148 1216.1143 -46.1932 -1197.9075 0.0000 37086.9418 7210.7068 60370.6425 299.8341 53159.9357 60436.2991 298.5415 PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 ENERGY: 34200 4021.5983 6781.7554 5422.8168 1170.6439 -44.8373 -1184.0346 0.0000 37098.2360 7141.9303 60408.1090 296.9743 53266.1786 60469.6555 297.1037 PRESSURE: 34300 0 0 0 0 0 0 0 0 0 GPRESSURE: 34300 0 0 0 0 0 0 0 0 0 PRESSAVG: 34300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34300 0 0 0 0 0 0 0 0 0 ENERGY: 34300 4017.6137 6840.8282 5433.0435 1194.4129 -42.9719 -1205.6863 0.0000 37085.7286 7093.5792 60416.5480 294.9638 53322.9688 60477.7004 298.9492 PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 ENERGY: 34400 4025.2532 6697.0528 5400.3016 1206.6268 -43.3405 -1107.6597 0.0000 37093.7680 7183.0123 60455.0145 298.6826 53272.0021 60519.6434 297.8657 PRESSURE: 34500 0 0 0 0 0 0 0 0 0 GPRESSURE: 34500 0 0 0 0 0 0 0 0 0 PRESSAVG: 34500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34500 0 0 0 0 0 0 0 0 0 ENERGY: 34500 3989.5942 6794.9912 5422.4068 1216.8890 -43.6147 -1230.2501 0.0000 37130.6045 7174.5265 60455.1475 298.3297 53280.6210 60518.3940 298.4520 PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 ENERGY: 34600 4017.3981 6767.8594 5442.3491 1201.2051 -43.9131 -1143.1378 0.0000 37121.7246 7085.5988 60449.0840 294.6319 53363.4853 60510.1864 298.5257 PRESSURE: 34700 0 0 0 0 0 0 0 0 0 GPRESSURE: 34700 0 0 0 0 0 0 0 0 0 PRESSAVG: 34700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34700 0 0 0 0 0 0 0 0 0 ENERGY: 34700 3934.7929 6765.2028 5428.9116 1206.8855 -46.0897 -1199.3264 0.0000 37139.9819 7205.0426 60435.4012 299.5986 53230.3587 60496.8134 299.6076 PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 ENERGY: 34800 3977.7231 6730.9171 5387.8867 1194.5991 -44.3012 -1193.8909 0.0000 37149.9719 7323.8819 60526.7876 304.5402 53202.9057 60593.9259 299.9518 PRESSURE: 34900 0 0 0 0 0 0 0 0 0 GPRESSURE: 34900 0 0 0 0 0 0 0 0 0 PRESSAVG: 34900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34900 0 0 0 0 0 0 0 0 0 ENERGY: 34900 3900.0558 6767.4171 5442.6968 1227.2183 -43.0492 -1189.3252 0.0000 37136.1706 7236.6212 60477.8054 300.9117 53241.1842 60551.1983 299.3087 PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 TIMING: 35000 CPU: 737.676, 0.0202964/step Wall: 740.837, 0.0203763/step, 2.64326 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 4041.7235 6798.9714 5465.8913 1189.7732 -45.1273 -1167.3609 0.0000 37109.7844 7080.0568 60473.7125 294.4015 53393.6557 60532.4120 300.3418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 4031.5137 6739.8034 5448.9311 1208.7780 -45.5103 -1165.1285 0.0000 37094.7575 7205.7587 60518.9037 299.6284 53313.1450 60579.8406 299.2286 PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 ENERGY: 35200 4016.6133 6705.5144 5454.4781 1172.8147 -44.8552 -1209.1370 0.0000 37114.0483 7211.2296 60420.7062 299.8559 53209.4766 60482.2239 299.3935 PRESSURE: 35300 0 0 0 0 0 0 0 0 0 GPRESSURE: 35300 0 0 0 0 0 0 0 0 0 PRESSAVG: 35300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35300 0 0 0 0 0 0 0 0 0 ENERGY: 35300 4073.7895 6742.7997 5441.9107 1224.8526 -43.8408 -1226.0383 0.0000 37094.0940 7174.6727 60482.2401 298.3358 53307.5674 60541.6400 298.3860 PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 ENERGY: 35400 4029.7974 6744.7216 5452.3142 1203.1015 -45.3705 -1251.9155 0.0000 37106.0367 7162.9151 60401.6005 297.8469 53238.6854 60472.4540 297.9921 PRESSURE: 35500 0 0 0 0 0 0 0 0 0 GPRESSURE: 35500 0 0 0 0 0 0 0 0 0 PRESSAVG: 35500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35500 0 0 0 0 0 0 0 0 0 ENERGY: 35500 3988.7926 6758.3355 5431.9743 1199.6631 -45.2382 -1178.2330 0.0000 37066.2650 7211.2814 60432.8408 299.8580 53221.5593 60503.2674 298.3832 PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 ENERGY: 35600 4048.5588 6777.3230 5480.1434 1185.3067 -44.4335 -1216.8065 0.0000 37071.5913 7149.8113 60451.4945 297.3020 53301.6833 60507.3138 298.8556 PRESSURE: 35700 0 0 0 0 0 0 0 0 0 GPRESSURE: 35700 0 0 0 0 0 0 0 0 0 PRESSAVG: 35700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35700 0 0 0 0 0 0 0 0 0 ENERGY: 35700 4005.6690 6697.9418 5483.2911 1209.9777 -44.9495 -1217.2311 0.0000 37071.8400 7210.4707 60417.0096 299.8243 53206.5390 60484.6975 299.2341 PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 ENERGY: 35800 4008.0168 6763.5796 5444.9301 1218.5685 -43.7913 -1174.9795 0.0000 37091.9983 7198.3151 60506.6376 299.3189 53308.3225 60567.2649 299.4250 PRESSURE: 35900 0 0 0 0 0 0 0 0 0 GPRESSURE: 35900 0 0 0 0 0 0 0 0 0 PRESSAVG: 35900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35900 0 0 0 0 0 0 0 0 0 ENERGY: 35900 3976.3659 6891.7039 5435.4637 1167.2816 -46.2539 -1172.0466 0.0000 37061.2088 7166.9100 60480.6334 298.0130 53313.7234 60546.2026 300.9671 PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 757.941, 0.0202651/step Wall: 761.181, 0.0203444/step, 2.63347 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 3958.9590 6719.2134 5433.1307 1213.3713 -45.1250 -1172.9044 0.0000 37044.9514 7220.4297 60372.0260 300.2384 53151.5963 60445.3989 299.1292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 3938.3726 6755.0860 5502.8523 1193.9951 -43.4449 -1210.1767 0.0000 37076.3733 7164.2345 60377.2920 297.9017 53213.0575 60445.5185 298.2315 PRESSURE: 36200 0 0 0 0 0 0 0 0 0 GPRESSURE: 36200 0 0 0 0 0 0 0 0 0 PRESSAVG: 36200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36200 0 0 0 0 0 0 0 0 0 ENERGY: 36200 3948.2781 6620.3956 5461.4632 1191.9968 -41.8407 -1077.9752 0.0000 37050.6960 7211.4789 60364.4925 299.8662 53153.0136 60423.8163 297.6146 LDB: ============= START OF LOAD BALANCING ============== 767.425 LDB: ============== END OF LOAD BALANCING =============== 767.425 LDB: =============== DONE WITH MIGRATION ================ 767.425 PRESSURE: 36300 0 0 0 0 0 0 0 0 0 GPRESSURE: 36300 0 0 0 0 0 0 0 0 0 PRESSAVG: 36300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36300 0 0 0 0 0 0 0 0 0 ENERGY: 36300 3951.5147 6726.2952 5503.3020 1216.2125 -43.7345 -1219.9099 0.0000 37077.3934 7063.3865 60274.4600 293.7083 53211.0734 60341.8125 296.1678 LDB: ============= START OF LOAD BALANCING ============== 769.477 LDB: ============== END OF LOAD BALANCING =============== 769.477 LDB: =============== DONE WITH MIGRATION ================ 769.477 PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 3948.5132 6705.0288 5458.0789 1199.9675 -45.5438 -1240.6386 0.0000 37090.9279 7198.9418 60315.2757 299.3449 53116.3339 60376.5161 296.6012 PRESSURE: 36500 0 0 0 0 0 0 0 0 0 GPRESSURE: 36500 0 0 0 0 0 0 0 0 0 PRESSAVG: 36500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36500 0 0 0 0 0 0 0 0 0 ENERGY: 36500 3931.5196 6692.3152 5488.4281 1205.2850 -43.5283 -1191.7190 0.0000 37089.3920 7214.9200 60386.6127 300.0093 53171.6927 60450.6909 296.5982 PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 ENERGY: 36600 3965.4867 6799.4511 5589.9123 1162.1918 -45.2945 -1243.7914 0.0000 37044.1932 7119.3626 60391.5118 296.0359 53272.1493 60459.2345 297.0876 PRESSURE: 36700 0 0 0 0 0 0 0 0 0 GPRESSURE: 36700 0 0 0 0 0 0 0 0 0 PRESSAVG: 36700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36700 0 0 0 0 0 0 0 0 0 ENERGY: 36700 3995.6825 6767.9257 5466.7370 1220.7275 -43.6281 -1192.2174 0.0000 37063.6696 7111.3347 60390.2315 295.7021 53278.8968 60453.3753 297.8268 PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 ENERGY: 36800 4015.3820 6770.2599 5486.2667 1156.3907 -45.9218 -1190.1292 0.0000 37053.6084 7168.5042 60414.3609 298.0793 53245.8567 60480.1533 298.6895 PRESSURE: 36900 0 0 0 0 0 0 0 0 0 GPRESSURE: 36900 0 0 0 0 0 0 0 0 0 PRESSAVG: 36900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36900 0 0 0 0 0 0 0 0 0 ENERGY: 36900 3900.0002 6745.2415 5516.5986 1180.4860 -45.7629 -1226.4486 0.0000 37049.4958 7285.3818 60404.9925 302.9393 53119.6106 60469.8658 298.1670 PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 778.269, 0.0203281/step Wall: 781.601, 0.0204199/step, 2.63757 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 3854.7179 6869.4841 5482.7145 1201.5852 -46.7772 -1198.2296 0.0000 37064.4088 7136.1824 60364.0861 296.7353 53227.9037 60428.2905 298.1252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 3910.8334 6756.1232 5434.9747 1211.7839 -44.2849 -1141.0281 0.0000 37075.2715 7142.6966 60346.3704 297.0061 53203.6739 60410.1653 297.2479 PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 ENERGY: 37200 3899.4890 6715.1206 5514.0789 1190.3190 -43.3992 -1149.1761 0.0000 37074.9652 7135.6240 60337.0214 296.7121 53201.3974 60402.8797 297.0264 PRESSURE: 37300 0 0 0 0 0 0 0 0 0 GPRESSURE: 37300 0 0 0 0 0 0 0 0 0 PRESSAVG: 37300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37300 0 0 0 0 0 0 0 0 0 ENERGY: 37300 3857.2415 6734.7149 5473.0505 1188.6656 -44.3728 -1222.2455 0.0000 37121.8037 7132.0932 60240.9511 296.5652 53108.8579 60303.8852 295.4254 PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 ENERGY: 37400 3908.4496 6700.8507 5453.8488 1184.3533 -43.4742 -1184.5508 0.0000 37094.6753 7185.9274 60300.0803 298.8038 53114.1529 60368.1686 295.1457 PRESSURE: 37500 0 0 0 0 0 0 0 0 0 GPRESSURE: 37500 0 0 0 0 0 0 0 0 0 PRESSAVG: 37500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37500 0 0 0 0 0 0 0 0 0 ENERGY: 37500 3894.3217 6677.9806 5539.7040 1187.6743 -45.9864 -1194.6526 0.0000 37071.7200 7168.2881 60299.0496 298.0703 53130.7616 60367.3989 295.8396 PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 ENERGY: 37600 3909.9238 6673.3666 5508.8397 1233.3177 -44.1433 -1161.1962 0.0000 37074.2201 7195.3472 60389.6757 299.1955 53194.3285 60455.8292 296.3512 PRESSURE: 37700 0 0 0 0 0 0 0 0 0 GPRESSURE: 37700 0 0 0 0 0 0 0 0 0 PRESSAVG: 37700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37700 0 0 0 0 0 0 0 0 0 ENERGY: 37700 3867.5003 6725.9343 5494.9399 1213.6537 -43.7596 -1209.8743 0.0000 37075.8655 7175.5124 60299.7723 298.3707 53124.2599 60359.9750 298.7662 PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 ENERGY: 37800 3807.4782 6784.0145 5496.6569 1229.8004 -43.8356 -1187.3997 0.0000 37044.2043 7158.0919 60289.0110 297.6463 53130.9191 60348.4152 295.8878 PRESSURE: 37900 0 0 0 0 0 0 0 0 0 GPRESSURE: 37900 0 0 0 0 0 0 0 0 0 PRESSAVG: 37900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37900 0 0 0 0 0 0 0 0 0 ENERGY: 37900 3981.3137 6782.7179 5454.6803 1196.7302 -46.3108 -1214.8805 0.0000 37047.9267 7102.3695 60304.5472 295.3293 53202.1776 60369.6054 295.8927 PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 TIMING: 38000 CPU: 798.546, 0.0202769/step Wall: 801.964, 0.0203634/step, 2.62461 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 3928.1967 6761.0720 5463.8118 1232.2995 -46.9431 -1289.0020 0.0000 37054.1215 7198.8645 60302.4209 299.3417 53103.5564 60375.9473 296.2188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 3969.4528 6600.3079 5495.1944 1233.8775 -45.8473 -1151.5072 0.0000 37036.0266 7145.2353 60282.7400 297.1117 53137.5047 60340.4466 297.3665 PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 ENERGY: 38200 3865.2883 6740.3636 5517.4439 1186.1087 -45.9555 -1147.2665 0.0000 37033.5977 7162.6601 60312.2404 297.8363 53149.5803 60379.0605 297.4163 PRESSURE: 38300 0 0 0 0 0 0 0 0 0 GPRESSURE: 38300 0 0 0 0 0 0 0 0 0 PRESSAVG: 38300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38300 0 0 0 0 0 0 0 0 0 ENERGY: 38300 3961.7417 6810.4434 5493.7715 1203.4521 -47.2918 -1165.0876 0.0000 37025.1263 7100.0249 60382.1805 295.2318 53282.1556 60440.0615 297.3825 PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 ENERGY: 38400 4016.7723 6728.0756 5490.3698 1221.4515 -46.2503 -1138.8068 0.0000 37061.1746 7126.4938 60459.2806 296.3324 53332.7867 60525.4101 299.7625 PRESSURE: 38500 0 0 0 0 0 0 0 0 0 GPRESSURE: 38500 0 0 0 0 0 0 0 0 0 PRESSAVG: 38500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38500 0 0 0 0 0 0 0 0 0 ENERGY: 38500 3987.3986 6691.3166 5508.2788 1234.5977 -43.3469 -1148.3997 0.0000 37060.6594 7135.5781 60426.0826 296.7101 53290.5045 60485.5956 298.8816 PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 ENERGY: 38600 4037.5160 6780.1850 5480.8387 1223.7112 -43.7624 -1210.1090 0.0000 37058.3740 7073.0612 60399.8147 294.1106 53326.7535 60461.1896 298.6913 PRESSURE: 38700 0 0 0 0 0 0 0 0 0 GPRESSURE: 38700 0 0 0 0 0 0 0 0 0 PRESSAVG: 38700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38700 0 0 0 0 0 0 0 0 0 ENERGY: 38700 3989.5936 6683.3712 5489.6187 1210.1589 -42.9330 -1253.1509 0.0000 37065.7687 7137.4336 60279.8609 296.7873 53142.4272 60350.2967 297.7357 PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 ENERGY: 38800 3888.2055 6710.5615 5451.7249 1188.1228 -44.9403 -1151.3927 0.0000 37071.0783 7239.1009 60352.4608 301.0148 53113.3600 60417.0412 297.9971 PRESSURE: 38900 0 0 0 0 0 0 0 0 0 GPRESSURE: 38900 0 0 0 0 0 0 0 0 0 PRESSAVG: 38900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38900 0 0 0 0 0 0 0 0 0 ENERGY: 38900 4011.3409 6754.4295 5447.3672 1220.2847 -45.0458 -1308.5454 0.0000 37073.7971 7159.3206 60312.9489 297.6974 53153.6283 60383.1527 297.8305 PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 818.846, 0.0203/step Wall: 822.342, 0.0203778/step, 2.62081 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 3972.9747 6667.9104 5423.0227 1204.1000 -45.1132 -1223.9216 0.0000 37088.3635 7111.2398 60198.5763 295.6981 53087.3365 60264.1409 296.4402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 3906.8699 6792.4482 5493.7420 1213.8188 -44.8592 -1308.5606 0.0000 37087.6619 7068.7616 60209.8826 293.9318 53141.1210 60276.3564 295.6489 PRESSURE: 39200 0 0 0 0 0 0 0 0 0 GPRESSURE: 39200 0 0 0 0 0 0 0 0 0 PRESSAVG: 39200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39200 0 0 0 0 0 0 0 0 0 ENERGY: 39200 3852.5042 6755.0173 5482.2452 1192.6348 -44.1850 -1149.9713 0.0000 37034.9154 7086.0577 60209.2183 294.6510 53123.1605 60271.2914 294.4318 PRESSURE: 39300 0 0 0 0 0 0 0 0 0 GPRESSURE: 39300 0 0 0 0 0 0 0 0 0 PRESSAVG: 39300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39300 0 0 0 0 0 0 0 0 0 ENERGY: 39300 3844.2714 6700.2319 5456.4442 1186.3041 -45.0542 -1180.7026 0.0000 37041.0112 7169.5935 60172.0995 298.1246 53002.5060 60235.6764 295.8649 PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 ENERGY: 39400 3977.0167 6749.5715 5434.7647 1223.6367 -45.6972 -1203.3759 0.0000 37050.2546 7060.5973 60246.7683 293.5923 53186.1710 60303.4918 295.9744 PRESSURE: 39500 0 0 0 0 0 0 0 0 0 GPRESSURE: 39500 0 0 0 0 0 0 0 0 0 PRESSAVG: 39500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39500 0 0 0 0 0 0 0 0 0 ENERGY: 39500 3825.5888 6799.7814 5491.0026 1215.2649 -45.2198 -1207.3690 0.0000 37054.4224 7142.5255 60275.9968 296.9990 53133.4713 60334.4379 295.8569 PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 ENERGY: 39600 3903.8124 6732.6645 5518.8440 1215.4184 -44.8380 -1237.5937 0.0000 37070.1387 7155.5021 60313.9483 297.5386 53158.4462 60367.8189 296.4703 PRESSURE: 39700 0 0 0 0 0 0 0 0 0 GPRESSURE: 39700 0 0 0 0 0 0 0 0 0 PRESSAVG: 39700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39700 0 0 0 0 0 0 0 0 0 ENERGY: 39700 3959.3035 6782.1856 5508.5296 1191.0682 -44.5188 -1155.8836 0.0000 37055.6047 7165.8098 60462.0990 297.9672 53296.2892 60516.8073 298.9429 PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 ENERGY: 39800 3971.9820 6752.6985 5459.6617 1241.4075 -42.9069 -1199.9001 0.0000 37040.6791 7152.3608 60375.9826 297.4080 53223.6218 60435.7902 299.4099 PRESSURE: 39900 0 0 0 0 0 0 0 0 0 GPRESSURE: 39900 0 0 0 0 0 0 0 0 0 PRESSAVG: 39900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39900 0 0 0 0 0 0 0 0 0 ENERGY: 39900 3945.9681 6807.2748 5504.3355 1209.4787 -44.2326 -1217.8688 0.0000 37041.8857 7146.1074 60392.9487 297.1480 53246.8414 60441.0042 299.9292 PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 839.123, 0.0202766/step Wall: 842.695, 0.0203533/step, 2.61201 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 3905.6422 6690.8912 5528.4296 1174.4962 -42.2915 -1126.8573 0.0000 37012.3987 7205.5550 60348.2641 299.6199 53142.7091 60412.4675 298.7115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 3920.1077 6857.1259 5443.2319 1162.0089 -43.8890 -1218.2557 0.0000 36995.0150 7124.1235 60239.4681 296.2338 53115.3447 60304.3999 295.7132 PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 ENERGY: 40200 4010.8647 6700.2279 5478.1516 1243.9953 -42.6606 -1215.6072 0.0000 37008.5920 7049.4894 60233.0530 293.1304 53183.5637 60295.1153 295.8354 LDB: ============= START OF LOAD BALANCING ============== 848.933 LDB: ============== END OF LOAD BALANCING =============== 848.935 LDB: =============== DONE WITH MIGRATION ================ 848.936 PRESSURE: 40300 0 0 0 0 0 0 0 0 0 GPRESSURE: 40300 0 0 0 0 0 0 0 0 0 PRESSAVG: 40300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40300 0 0 0 0 0 0 0 0 0 ENERGY: 40300 3955.6448 6772.6919 5528.9102 1186.2509 -41.5238 -1240.2524 0.0000 37018.3311 7099.5012 60279.5541 295.2100 53180.0529 60340.6535 295.7863 LDB: ============= START OF LOAD BALANCING ============== 850.975 LDB: ============== END OF LOAD BALANCING =============== 850.975 LDB: =============== DONE WITH MIGRATION ================ 850.976 PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 3889.2227 6814.9797 5517.6406 1189.5212 -41.1573 -1161.2783 0.0000 37038.4515 7161.9297 60409.3098 297.8059 53247.3801 60472.5131 297.6776 PRESSURE: 40500 0 0 0 0 0 0 0 0 0 GPRESSURE: 40500 0 0 0 0 0 0 0 0 0 PRESSAVG: 40500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40500 0 0 0 0 0 0 0 0 0 ENERGY: 40500 3888.7024 6789.9041 5590.8696 1154.1348 -42.8331 -1220.2026 0.0000 37047.1586 7224.9707 60432.7046 300.4273 53207.7339 60495.5305 299.1107 PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 ENERGY: 40600 3909.2934 6891.6423 5529.5417 1204.5428 -44.0669 -1127.5812 0.0000 37020.5872 7074.3253 60458.2847 294.1631 53383.9594 60515.4626 299.3303 PRESSURE: 40700 0 0 0 0 0 0 0 0 0 GPRESSURE: 40700 0 0 0 0 0 0 0 0 0 PRESSAVG: 40700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40700 0 0 0 0 0 0 0 0 0 ENERGY: 40700 3998.7652 6757.4604 5504.2463 1208.6587 -43.5092 -1211.2096 0.0000 37070.5273 7236.8638 60521.8029 300.9218 53284.9391 60584.3976 300.7820 PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 ENERGY: 40800 3953.9136 6865.8559 5441.4296 1215.9096 -43.7364 -1210.1342 0.0000 37046.5487 7152.1354 60421.9223 297.3986 53269.7869 60481.6692 300.7977 PRESSURE: 40900 0 0 0 0 0 0 0 0 0 GPRESSURE: 40900 0 0 0 0 0 0 0 0 0 PRESSAVG: 40900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40900 0 0 0 0 0 0 0 0 0 ENERGY: 40900 3958.3026 6852.8336 5452.8374 1210.5684 -44.5131 -1117.3598 0.0000 37008.0780 7174.4346 60495.1817 298.3259 53320.7470 60556.8171 301.0977 PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 TIMING: 41000 CPU: 859.339, 0.0202158/step Wall: 863.011, 0.0203152/step, 2.60148 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 3912.7804 6792.0475 5492.2180 1212.8420 -46.6529 -1121.8730 0.0000 36995.6184 7210.2749 60447.2553 299.8162 53236.9804 60508.8426 300.3431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 3992.9929 6736.9679 5447.7609 1190.1757 -45.3482 -1207.8897 0.0000 37040.4328 7231.0151 60386.1074 300.6786 53155.0923 60453.0842 300.5400 PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 ENERGY: 41200 3938.5991 6814.4420 5479.1873 1189.6634 -44.7515 -1207.8027 0.0000 37061.5156 7173.9521 60404.8055 298.3058 53230.8533 60472.8542 300.2337 PRESSURE: 41300 0 0 0 0 0 0 0 0 0 GPRESSURE: 41300 0 0 0 0 0 0 0 0 0 PRESSAVG: 41300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41300 0 0 0 0 0 0 0 0 0 ENERGY: 41300 3938.5610 6787.4825 5481.0654 1202.7622 -44.1791 -1217.1418 0.0000 37059.8560 7173.9782 60382.3845 298.3069 53208.4063 60445.9005 298.8334 PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 ENERGY: 41400 3910.3874 6795.9384 5515.3085 1235.6025 -43.2526 -1125.8068 0.0000 37038.1329 6999.5272 60325.8376 291.0529 53326.3104 60384.5679 297.9318 PRESSURE: 41500 0 0 0 0 0 0 0 0 0 GPRESSURE: 41500 0 0 0 0 0 0 0 0 0 PRESSAVG: 41500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41500 0 0 0 0 0 0 0 0 0 ENERGY: 41500 3912.6663 6761.0559 5462.4641 1177.3116 -45.9308 -1120.5312 0.0000 37046.5269 7124.1652 60317.7282 296.2356 53193.5629 60382.9779 297.5215 PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 ENERGY: 41600 3970.4573 6849.0468 5466.7843 1133.0716 -43.1852 -1185.4899 0.0000 37041.6459 7096.3722 60328.7030 295.0799 53232.3308 60394.0519 298.2686 PRESSURE: 41700 0 0 0 0 0 0 0 0 0 GPRESSURE: 41700 0 0 0 0 0 0 0 0 0 PRESSAVG: 41700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41700 0 0 0 0 0 0 0 0 0 ENERGY: 41700 3944.9037 6763.2646 5450.7683 1165.2883 -44.5487 -1196.3814 0.0000 37061.8026 7127.0619 60272.1593 296.3560 53145.0973 60337.8192 296.3241 PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 ENERGY: 41800 3953.0031 6778.2546 5467.4469 1164.3846 -43.1909 -1195.2586 0.0000 37070.6038 7111.9978 60307.2413 295.7296 53195.2435 60365.9962 296.7283 PRESSURE: 41900 0 0 0 0 0 0 0 0 0 GPRESSURE: 41900 0 0 0 0 0 0 0 0 0 PRESSAVG: 41900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41900 0 0 0 0 0 0 0 0 0 ENERGY: 41900 3992.8436 6700.0037 5497.8368 1153.1977 -43.8326 -1176.9765 0.0000 37075.1477 7110.1531 60308.3735 295.6529 53198.2204 60369.1035 296.0707 PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 879.542, 0.0202029/step Wall: 883.291, 0.0202804/step, 2.59138 hours remaining, 94.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 3910.5568 6632.7688 5477.2035 1219.3389 -41.7187 -1145.0868 0.0000 37072.9063 7228.2415 60354.2104 300.5633 53125.9689 60416.4588 297.7965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 3911.7775 6762.0779 5502.6230 1162.8853 -42.4394 -1225.1701 0.0000 37069.7860 7236.9793 60378.5196 300.9266 53141.5402 60439.9855 298.3140 PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 ENERGY: 42200 3896.3850 6772.4070 5484.2280 1234.5694 -44.5471 -1220.6862 0.0000 37061.4839 7215.0737 60398.9137 300.0157 53183.8400 60455.9538 298.3140 PRESSURE: 42300 0 0 0 0 0 0 0 0 0 GPRESSURE: 42300 0 0 0 0 0 0 0 0 0 PRESSAVG: 42300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42300 0 0 0 0 0 0 0 0 0 ENERGY: 42300 3914.5660 6863.0762 5494.0479 1163.7318 -45.7459 -1210.1860 0.0000 37075.7553 7275.8552 60531.1005 302.5431 53255.2453 60590.1406 300.4158 PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 ENERGY: 42400 3975.3427 6896.9742 5467.0921 1231.2242 -44.0589 -1198.0955 0.0000 37053.5087 7166.7175 60548.7050 298.0050 53381.9875 60616.7789 301.6557 PRESSURE: 42500 0 0 0 0 0 0 0 0 0 GPRESSURE: 42500 0 0 0 0 0 0 0 0 0 PRESSAVG: 42500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42500 0 0 0 0 0 0 0 0 0 ENERGY: 42500 3939.1538 6723.3563 5469.0986 1224.7037 -44.7194 -1126.2966 0.0000 37027.2224 7308.3569 60520.8756 303.8946 53212.5186 60584.1223 301.4947 PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 ENERGY: 42600 3912.1236 6821.7687 5502.8933 1190.4887 -43.2789 -1170.3541 0.0000 37000.9556 7341.4205 60556.0174 305.2694 53214.5968 60626.6675 302.9200 PRESSURE: 42700 0 0 0 0 0 0 0 0 0 GPRESSURE: 42700 0 0 0 0 0 0 0 0 0 PRESSAVG: 42700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42700 0 0 0 0 0 0 0 0 0 ENERGY: 42700 4001.3479 6913.2197 5456.3737 1186.5958 -44.1655 -1177.2146 0.0000 36980.3143 7274.9806 60591.4519 302.5068 53316.4713 60653.7617 304.0448 PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 ENERGY: 42800 3992.6680 6826.5846 5508.8304 1237.5323 -45.7243 -1181.0542 0.0000 36992.0710 7244.2717 60575.1795 301.2298 53330.9078 60637.2683 302.5105 PRESSURE: 42900 0 0 0 0 0 0 0 0 0 GPRESSURE: 42900 0 0 0 0 0 0 0 0 0 PRESSAVG: 42900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42900 0 0 0 0 0 0 0 0 0 ENERGY: 42900 3932.5558 6865.5850 5439.9327 1194.9864 -44.3293 -1166.2862 0.0000 36988.4380 7294.3143 60505.1966 303.3107 53210.8823 60564.8379 302.7051 PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 899.634, 0.0200928/step Wall: 903.459, 0.0201682/step, 2.57144 hours remaining, 94.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 3973.2278 6764.6639 5454.0187 1211.6307 -45.5086 -1176.0248 0.0000 36992.0418 7335.3387 60509.3882 305.0166 53174.0494 60573.7918 302.3716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 3963.8415 6746.8939 5505.5175 1203.4281 -45.6624 -1126.2166 0.0000 36970.8633 7246.8727 60465.5380 301.3380 53218.6653 60521.9995 303.3059 PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 ENERGY: 43200 3842.7104 6908.7247 5449.1601 1199.9675 -45.4531 -1117.6959 0.0000 36966.9408 7232.1607 60436.5151 300.7262 53204.3544 60497.7818 301.5961 PRESSURE: 43300 0 0 0 0 0 0 0 0 0 GPRESSURE: 43300 0 0 0 0 0 0 0 0 0 PRESSAVG: 43300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43300 0 0 0 0 0 0 0 0 0 ENERGY: 43300 3951.0896 6730.5608 5480.0208 1210.6496 -46.1582 -1177.6269 0.0000 36998.1778 7262.6637 60409.3771 301.9946 53146.7134 60472.8565 301.4899 PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 ENERGY: 43400 4013.2442 6734.7785 5442.2564 1202.3624 -44.5729 -1148.2129 0.0000 37003.2468 7163.7003 60366.8028 297.8795 53203.1025 60428.4776 300.8854 PRESSURE: 43500 0 0 0 0 0 0 0 0 0 GPRESSURE: 43500 0 0 0 0 0 0 0 0 0 PRESSAVG: 43500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43500 0 0 0 0 0 0 0 0 0 ENERGY: 43500 3917.8017 6744.8363 5447.3823 1198.3371 -45.4908 -1133.9073 0.0000 37026.8442 7202.8909 60358.6944 299.5091 53155.8035 60425.4230 299.0269 PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 ENERGY: 43600 3957.0411 6778.5944 5441.4350 1197.7317 -46.5878 -1148.5140 0.0000 37027.2146 7233.4542 60440.3691 300.7800 53206.9149 60500.9057 300.4849 PRESSURE: 43700 0 0 0 0 0 0 0 0 0 GPRESSURE: 43700 0 0 0 0 0 0 0 0 0 PRESSAVG: 43700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43700 0 0 0 0 0 0 0 0 0 ENERGY: 43700 4006.2447 6769.9660 5465.2014 1203.7591 -44.8038 -1210.1678 0.0000 37028.2171 7248.3337 60466.7504 301.3987 53218.4168 60530.4428 301.8447 PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 PRESSAVG: 43800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43800 0 0 0 0 0 0 0 0 0 ENERGY: 43800 4056.7059 6742.8734 5496.5571 1186.0161 -47.1828 -1211.9582 0.0000 37021.6741 7242.5453 60487.2309 301.1580 53244.6856 60552.0041 301.5400 PRESSURE: 43900 0 0 0 0 0 0 0 0 0 GPRESSURE: 43900 0 0 0 0 0 0 0 0 0 PRESSAVG: 43900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43900 0 0 0 0 0 0 0 0 0 ENERGY: 43900 3861.6090 6913.7234 5450.9916 1184.5359 -47.8650 -1186.9398 0.0000 37024.3104 7269.3262 60469.6918 302.2716 53200.3656 60538.4580 301.5306 PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 TIMING: 44000 CPU: 919.715, 0.020081/step Wall: 923.628, 0.020169/step, 2.56595 hours remaining, 94.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 3964.6590 6783.9064 5467.0450 1185.0785 -47.0419 -1134.6139 0.0000 36983.9164 7235.2946 60438.2442 300.8565 53202.9496 60500.9359 301.4079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 4058.6352 6796.1079 5441.0397 1213.4985 -47.7568 -1206.2304 0.0000 36968.4838 7282.9375 60506.7154 302.8376 53223.7779 60570.5996 301.1787 PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 ENERGY: 44200 4014.1351 6915.8507 5468.1262 1161.0164 -46.8292 -1255.8025 0.0000 36966.2288 7137.1558 60359.8813 296.7758 53222.7255 60421.8808 302.5348 LDB: ============= START OF LOAD BALANCING ============== 929.811 LDB: ============== END OF LOAD BALANCING =============== 929.811 LDB: =============== DONE WITH MIGRATION ================ 929.812 PRESSURE: 44300 0 0 0 0 0 0 0 0 0 GPRESSURE: 44300 0 0 0 0 0 0 0 0 0 PRESSAVG: 44300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44300 0 0 0 0 0 0 0 0 0 ENERGY: 44300 4006.9246 6803.7117 5447.9673 1199.2518 -47.1258 -1200.0523 0.0000 36952.9696 7202.0480 60365.6950 299.4741 53163.6470 60428.9322 299.5514 LDB: ============= START OF LOAD BALANCING ============== 931.853 LDB: ============== END OF LOAD BALANCING =============== 931.856 LDB: =============== DONE WITH MIGRATION ================ 931.857 PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 ENERGY: 44400 3956.6368 6732.0646 5460.7306 1185.9109 -46.9861 -1177.8170 0.0000 36977.5171 7242.4588 60330.5157 301.1544 53088.0569 60398.9604 300.1658 PRESSURE: 44500 0 0 0 0 0 0 0 0 0 GPRESSURE: 44500 0 0 0 0 0 0 0 0 0 PRESSAVG: 44500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44500 0 0 0 0 0 0 0 0 0 ENERGY: 44500 3963.8760 6808.9931 5503.4782 1182.8066 -45.3217 -1187.1374 0.0000 36985.3998 7126.3756 60338.4702 296.3275 53212.0946 60400.4898 299.3596 PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 ENERGY: 44600 3910.1002 6796.2789 5425.8464 1222.7362 -45.4484 -1165.7777 0.0000 36979.7373 7217.6558 60341.1286 300.1231 53123.4729 60407.3944 298.4839 PRESSURE: 44700 0 0 0 0 0 0 0 0 0 GPRESSURE: 44700 0 0 0 0 0 0 0 0 0 PRESSAVG: 44700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44700 0 0 0 0 0 0 0 0 0 ENERGY: 44700 3991.9697 6762.8504 5403.3308 1225.2019 -45.1629 -1210.5274 0.0000 36979.0421 7249.5723 60356.2769 301.4502 53106.7045 60417.3750 300.1043 PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 ENERGY: 44800 3966.3261 6770.5840 5455.6642 1229.0893 -45.2535 -1221.0923 0.0000 36976.9631 7272.2333 60404.5142 302.3925 53132.2808 60467.2963 301.3018 PRESSURE: 44900 0 0 0 0 0 0 0 0 0 GPRESSURE: 44900 0 0 0 0 0 0 0 0 0 PRESSAVG: 44900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44900 0 0 0 0 0 0 0 0 0 ENERGY: 44900 3864.3252 6847.1919 5436.9412 1226.3230 -43.9221 -1194.7363 0.0000 36956.2692 7228.5070 60320.8990 300.5743 53092.3920 60386.4203 299.9601 PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 939.884, 0.0201682/step Wall: 943.886, 0.0202581/step, 2.57166 hours remaining, 94.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 3855.8162 6724.8706 5429.3442 1231.8029 -45.2563 -1118.5470 0.0000 36929.9596 7185.7234 60193.7136 298.7953 53007.9902 60261.3259 297.8281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 3896.8497 6665.4281 5447.8594 1216.6092 -43.3981 -1073.1965 0.0000 36937.3661 7191.5896 60239.1075 299.0392 53047.5179 60303.9627 297.7075 PRESSURE: 45200 0 0 0 0 0 0 0 0 0 GPRESSURE: 45200 0 0 0 0 0 0 0 0 0 PRESSAVG: 45200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45200 0 0 0 0 0 0 0 0 0 ENERGY: 45200 3870.9120 6722.6623 5466.3659 1212.3216 -44.5861 -1115.6205 0.0000 36975.9372 7209.2018 60297.1942 299.7716 53087.9923 60359.0852 298.3558 PRESSURE: 45300 0 0 0 0 0 0 0 0 0 GPRESSURE: 45300 0 0 0 0 0 0 0 0 0 PRESSAVG: 45300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45300 0 0 0 0 0 0 0 0 0 ENERGY: 45300 3940.0925 6769.3882 5425.7529 1208.3613 -43.9448 -1179.2473 0.0000 36989.5842 7108.5265 60218.5136 295.5853 53109.9870 60286.8322 297.8747 PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 ENERGY: 45400 3950.5669 6720.2661 5478.3676 1180.5028 -44.2283 -1176.5950 0.0000 36996.2276 7147.0373 60252.1451 297.1866 53105.1078 60313.6496 297.1410 PRESSURE: 45500 0 0 0 0 0 0 0 0 0 GPRESSURE: 45500 0 0 0 0 0 0 0 0 0 PRESSAVG: 45500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45500 0 0 0 0 0 0 0 0 0 ENERGY: 45500 3935.3680 6779.5500 5455.6240 1226.4117 -43.1870 -1221.1403 0.0000 36970.8423 7095.5523 60199.0210 295.0458 53103.4687 60261.1498 296.9403 PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 ENERGY: 45600 3931.0045 6739.7539 5425.4622 1223.1797 -43.5667 -1186.2841 0.0000 36978.4748 7069.6562 60137.6805 293.9690 53068.0243 60199.6571 296.7752 PRESSURE: 45700 0 0 0 0 0 0 0 0 0 GPRESSURE: 45700 0 0 0 0 0 0 0 0 0 PRESSAVG: 45700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45700 0 0 0 0 0 0 0 0 0 ENERGY: 45700 3905.5793 6739.7794 5436.3768 1217.7163 -43.5254 -1177.6835 0.0000 36986.4673 7079.5135 60144.2237 294.3789 53064.7102 60206.1481 296.5828 PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 ENERGY: 45800 4022.4024 6704.7608 5460.7632 1257.9345 -44.0682 -1267.2213 0.0000 36981.0668 7054.8556 60170.4938 293.3536 53115.6382 60234.5220 295.6793 PRESSURE: 45900 0 0 0 0 0 0 0 0 0 GPRESSURE: 45900 0 0 0 0 0 0 0 0 0 PRESSAVG: 45900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45900 0 0 0 0 0 0 0 0 0 ENERGY: 45900 3950.5190 6741.1252 5421.5606 1191.7836 -44.6349 -1198.7673 0.0000 36994.5672 7056.8837 60113.0373 293.4379 53056.1535 60175.0964 295.2749 PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 960.039, 0.0201552/step Wall: 964.115, 0.0202292/step, 2.56236 hours remaining, 94.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 3945.9558 6767.2485 5443.0773 1220.8225 -42.8745 -1194.1086 0.0000 36977.1780 7112.6209 60229.9200 295.7556 53117.2990 60289.4967 296.2302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 3920.7163 6820.0933 5425.2885 1223.4857 -44.7431 -1162.4946 0.0000 36976.6986 7181.5416 60340.5863 298.6214 53159.0448 60402.6048 298.3412 PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 ENERGY: 46200 4005.2730 6708.1037 5449.2382 1243.6666 -44.3309 -1135.5048 0.0000 36966.4009 7143.8095 60336.6562 297.0524 53192.8467 60396.7894 299.2752 PRESSURE: 46300 0 0 0 0 0 0 0 0 0 GPRESSURE: 46300 0 0 0 0 0 0 0 0 0 PRESSAVG: 46300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46300 0 0 0 0 0 0 0 0 0 ENERGY: 46300 3923.0367 6845.5577 5437.7014 1197.1249 -44.5312 -1174.5110 0.0000 36964.8574 7207.4215 60356.6574 299.6975 53149.2359 60415.6989 300.5294 PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 ENERGY: 46400 3956.5849 6712.8429 5434.5776 1211.2598 -43.7705 -1182.7610 0.0000 36969.0650 7196.0111 60253.8098 299.2231 53057.7987 60319.5889 299.1507 PRESSURE: 46500 0 0 0 0 0 0 0 0 0 GPRESSURE: 46500 0 0 0 0 0 0 0 0 0 PRESSAVG: 46500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46500 0 0 0 0 0 0 0 0 0 ENERGY: 46500 3930.1208 6725.8010 5417.9603 1208.4109 -44.9762 -1149.5597 0.0000 36938.5777 7283.4191 60309.7539 302.8576 53026.3347 60372.1855 299.6488 PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 ENERGY: 46600 3907.8233 6765.1979 5435.1216 1205.2693 -44.0206 -1133.9755 0.0000 36923.2059 7226.1216 60284.7436 300.4751 53058.6219 60346.0038 300.3940 PRESSURE: 46700 0 0 0 0 0 0 0 0 0 GPRESSURE: 46700 0 0 0 0 0 0 0 0 0 PRESSAVG: 46700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46700 0 0 0 0 0 0 0 0 0 ENERGY: 46700 4003.9250 6841.8664 5446.0109 1189.5551 -41.6479 -1237.9431 0.0000 36952.1762 7163.3277 60317.2703 297.8640 53153.9426 60377.4482 298.7697 PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 PRESSAVG: 46800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46800 0 0 0 0 0 0 0 0 0 ENERGY: 46800 3996.9516 6825.3316 5409.5404 1159.7641 -42.3712 -1216.5245 0.0000 36947.0345 7201.7717 60281.4983 299.4626 53079.7265 60342.9613 299.4992 PRESSURE: 46900 0 0 0 0 0 0 0 0 0 GPRESSURE: 46900 0 0 0 0 0 0 0 0 0 PRESSAVG: 46900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46900 0 0 0 0 0 0 0 0 0 ENERGY: 46900 3918.9960 6799.1228 5389.8884 1157.5501 -44.3136 -1109.7705 0.0000 36915.5570 7182.4168 60209.4470 298.6578 53027.0302 60272.1058 297.5975 PRESSURE: 47000 0 0 0 0 0 0 0 0 0 GPRESSURE: 47000 0 0 0 0 0 0 0 0 0 PRESSAVG: 47000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47000 0 0 0 0 0 0 0 0 0 TIMING: 47000 CPU: 980.208, 0.0201688/step Wall: 984.36, 0.0202442/step, 2.55865 hours remaining, 94.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 3950.2672 6831.5703 5374.0503 1235.1856 -44.6055 -1195.3043 0.0000 36929.6315 7149.4263 60230.2214 297.2860 53080.7951 60290.5011 298.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 3951.0284 6753.7899 5462.4675 1231.2951 -42.8295 -1161.1320 0.0000 36907.9472 7149.2696 60251.8362 297.2795 53102.5665 60319.0343 298.9212 PRESSURE: 47200 0 0 0 0 0 0 0 0 0 GPRESSURE: 47200 0 0 0 0 0 0 0 0 0 PRESSAVG: 47200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47200 0 0 0 0 0 0 0 0 0 ENERGY: 47200 3986.3085 6801.8604 5475.5948 1202.8390 -44.8579 -1209.1605 0.0000 36949.2912 7128.7127 60290.5881 296.4247 53161.8754 60346.9585 298.8652 PRESSURE: 47300 0 0 0 0 0 0 0 0 0 GPRESSURE: 47300 0 0 0 0 0 0 0 0 0 PRESSAVG: 47300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47300 0 0 0 0 0 0 0 0 0 ENERGY: 47300 3909.1255 6700.2156 5476.6040 1217.0467 -44.4190 -1166.1415 0.0000 36936.2910 7105.1070 60133.8293 295.4431 53028.7223 60197.0756 297.0505 PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 ENERGY: 47400 3899.6954 6629.7952 5445.6500 1264.1398 -46.4049 -1199.4181 0.0000 36936.2495 7209.1761 60138.8829 299.7705 52929.7068 60203.3842 295.3945 PRESSURE: 47500 0 0 0 0 0 0 0 0 0 GPRESSURE: 47500 0 0 0 0 0 0 0 0 0 PRESSAVG: 47500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47500 0 0 0 0 0 0 0 0 0 ENERGY: 47500 3896.1411 6690.8874 5453.4180 1228.3808 -45.9125 -1073.0043 0.0000 36885.7917 7174.8283 60210.5305 298.3422 53035.7021 60274.9061 297.0302 PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 ENERGY: 47600 3876.3459 6778.6517 5425.6617 1186.4655 -44.6889 -1121.2199 0.0000 36908.0148 7071.7955 60081.0264 294.0580 53009.2309 60146.3797 296.2222 PRESSURE: 47700 0 0 0 0 0 0 0 0 0 GPRESSURE: 47700 0 0 0 0 0 0 0 0 0 PRESSAVG: 47700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47700 0 0 0 0 0 0 0 0 0 ENERGY: 47700 3925.7188 6761.2437 5415.4646 1214.0905 -44.4549 -1109.9575 0.0000 36923.0695 7054.3721 60139.5467 293.3335 53085.1746 60204.3026 295.7963 PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 ENERGY: 47800 3926.1131 6811.9696 5390.6122 1180.6264 -44.6555 -1136.2180 0.0000 36916.1090 7002.9958 60047.5525 291.1971 53044.5567 60106.4949 295.5843 PRESSURE: 47900 0 0 0 0 0 0 0 0 0 GPRESSURE: 47900 0 0 0 0 0 0 0 0 0 PRESSAVG: 47900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47900 0 0 0 0 0 0 0 0 0 ENERGY: 47900 3823.3272 6741.4799 5421.8770 1215.7774 -45.0246 -1092.7759 0.0000 36929.6422 7031.0844 60025.3876 292.3651 52994.3032 60083.9675 293.7951 PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 1000.35, 0.0201395/step Wall: 1004.6, 0.0202365/step, 2.55204 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 3858.9233 6646.5515 5453.2253 1203.0530 -42.7713 -1128.0113 0.0000 36960.7918 7080.7247 60032.4869 294.4292 52951.7623 60099.8171 294.4599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 3910.9628 6748.7398 5416.7796 1195.6105 -44.4069 -1146.9177 0.0000 36931.1960 7085.6882 60097.6521 294.6356 53011.9639 60155.0520 294.9703 PRESSURE: 48200 0 0 0 0 0 0 0 0 0 GPRESSURE: 48200 0 0 0 0 0 0 0 0 0 PRESSAVG: 48200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48200 0 0 0 0 0 0 0 0 0 ENERGY: 48200 4005.9438 6723.5231 5464.5548 1191.5442 -42.9336 -1196.1596 0.0000 36923.4916 7066.0160 60135.9803 293.8176 53069.9642 60201.9336 295.5542 LDB: ============= START OF LOAD BALANCING ============== 1010.78 LDB: ============== END OF LOAD BALANCING =============== 1010.78 LDB: =============== DONE WITH MIGRATION ================ 1010.78 PRESSURE: 48300 0 0 0 0 0 0 0 0 0 GPRESSURE: 48300 0 0 0 0 0 0 0 0 0 PRESSAVG: 48300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48300 0 0 0 0 0 0 0 0 0 ENERGY: 48300 3904.9503 6641.9637 5478.8649 1201.5208 -43.7701 -1181.3813 0.0000 36932.2924 7192.0087 60126.4495 299.0566 52934.4407 60192.8282 296.5521 LDB: ============= START OF LOAD BALANCING ============== 1012.82 LDB: ============== END OF LOAD BALANCING =============== 1012.82 LDB: =============== DONE WITH MIGRATION ================ 1012.82 PRESSURE: 48400 0 0 0 0 0 0 0 0 0 GPRESSURE: 48400 0 0 0 0 0 0 0 0 0 PRESSAVG: 48400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48400 0 0 0 0 0 0 0 0 0 ENERGY: 48400 3991.1454 6752.3825 5458.5699 1241.5331 -45.2224 -1142.4844 0.0000 36937.1314 6992.1208 60185.1763 290.7449 53193.0554 60243.6959 296.8934 PRESSURE: 48500 0 0 0 0 0 0 0 0 0 GPRESSURE: 48500 0 0 0 0 0 0 0 0 0 PRESSAVG: 48500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48500 0 0 0 0 0 0 0 0 0 ENERGY: 48500 3979.7243 6721.7595 5405.6335 1198.5728 -44.6111 -1189.9449 0.0000 36942.7171 7246.4607 60260.3118 301.3208 53013.8512 60321.6715 298.9987 PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 ENERGY: 48600 3904.6627 6711.1063 5421.6601 1199.8309 -44.5969 -1121.7975 0.0000 36947.4745 7150.3950 60168.7352 297.3263 53018.3402 60228.3590 298.1224 PRESSURE: 48700 0 0 0 0 0 0 0 0 0 GPRESSURE: 48700 0 0 0 0 0 0 0 0 0 PRESSAVG: 48700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48700 0 0 0 0 0 0 0 0 0 ENERGY: 48700 3899.0725 6736.4158 5421.7576 1195.7767 -45.4585 -1155.8915 0.0000 36959.0752 7111.6213 60122.3692 295.7140 53010.7479 60187.4174 295.6816 PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 ENERGY: 48800 3953.4914 6750.8513 5421.9431 1215.0850 -44.2025 -1221.7268 0.0000 36959.3227 7139.2526 60174.0169 296.8629 53034.7642 60242.8275 297.5090 PRESSURE: 48900 0 0 0 0 0 0 0 0 0 GPRESSURE: 48900 0 0 0 0 0 0 0 0 0 PRESSAVG: 48900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48900 0 0 0 0 0 0 0 0 0 ENERGY: 48900 3926.7343 6780.5484 5421.9542 1195.0981 -45.1920 -1185.0410 0.0000 36946.0389 7200.1753 60240.3161 299.3962 53040.1408 60307.5163 298.2238 PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 1020.45, 0.0200982/step Wall: 1024.78, 0.0201814/step, 2.53949 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 3924.4080 6809.2785 5431.4185 1238.6449 -44.1357 -1190.9513 0.0000 36937.2454 7086.3888 60192.2970 294.6648 53105.9082 60258.2270 297.7617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 3930.8483 6672.0400 5457.4141 1160.8774 -46.7260 -1097.9388 0.0000 36967.8315 7190.6192 60234.9657 298.9989 53044.3464 60296.5763 298.3683 PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 ENERGY: 49200 3922.3523 6783.1281 5468.8881 1214.3786 -47.3716 -1144.8831 0.0000 36965.6920 7085.1430 60247.3275 294.6130 53162.1845 60306.9088 299.3449 PRESSURE: 49300 0 0 0 0 0 0 0 0 0 GPRESSURE: 49300 0 0 0 0 0 0 0 0 0 PRESSAVG: 49300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49300 0 0 0 0 0 0 0 0 0 ENERGY: 49300 3937.5507 6666.8405 5478.5864 1188.8501 -47.0943 -1184.6606 0.0000 36953.0579 7239.7494 60232.8798 301.0418 52993.1305 60295.4843 298.6585 PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 ENERGY: 49400 3992.9760 6708.6661 5443.0245 1192.9574 -47.0294 -1175.8545 0.0000 36937.0687 7153.1516 60204.9605 297.4409 53051.8089 60266.8793 297.6906 PRESSURE: 49500 0 0 0 0 0 0 0 0 0 GPRESSURE: 49500 0 0 0 0 0 0 0 0 0 PRESSAVG: 49500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49500 0 0 0 0 0 0 0 0 0 ENERGY: 49500 4074.9590 6658.3353 5442.6749 1235.3045 -45.0313 -1236.8492 0.0000 36952.6731 7094.9113 60176.9776 295.0192 53082.0663 60235.3656 297.7460 PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 ENERGY: 49600 4023.7887 6719.3953 5431.5577 1205.9234 -45.5312 -1235.5590 0.0000 36971.2129 7096.2381 60167.0259 295.0743 53070.7878 60233.0479 298.0032 PRESSURE: 49700 0 0 0 0 0 0 0 0 0 GPRESSURE: 49700 0 0 0 0 0 0 0 0 0 PRESSAVG: 49700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49700 0 0 0 0 0 0 0 0 0 ENERGY: 49700 3986.2899 6758.5088 5435.6701 1235.0012 -46.2004 -1229.3507 0.0000 36965.3344 7141.0456 60246.2988 296.9375 53105.2533 60301.4324 297.8053 PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 PRESSAVG: 49800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49800 0 0 0 0 0 0 0 0 0 ENERGY: 49800 3972.1032 6682.7922 5458.0513 1211.3240 -46.5174 -1149.5535 0.0000 36932.1069 7040.5282 60100.8350 292.7578 53060.3068 60158.6835 297.9166 PRESSURE: 49900 0 0 0 0 0 0 0 0 0 GPRESSURE: 49900 0 0 0 0 0 0 0 0 0 PRESSAVG: 49900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49900 0 0 0 0 0 0 0 0 0 ENERGY: 49900 3930.3584 6729.4582 5433.4098 1224.0913 -44.7670 -1153.9005 0.0000 36946.3491 7103.7892 60168.7884 295.3883 53064.9992 60226.2412 297.8956 PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 TIMING: 50000 CPU: 1040.61, 0.0201635/step Wall: 1045.02, 0.020239/step, 2.54112 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 3902.7077 6703.8537 5456.5697 1229.8245 -43.8551 -1209.3294 0.0000 36956.3221 7122.1263 60118.2194 296.1508 52996.0932 60184.4300 296.9966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 3872.6897 6749.7578 5416.4462 1184.0218 -45.2887 -1173.9341 0.0000 36937.9016 7220.3975 60161.9918 300.2371 52941.5943 60229.9746 297.2042 PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 ENERGY: 50200 3992.4604 6680.7642 5490.6182 1224.5095 -46.1115 -1248.0595 0.0000 36954.5323 7054.2749 60102.9884 293.3294 53048.7135 60161.4391 296.5714 PRESSURE: 50300 0 0 0 0 0 0 0 0 0 GPRESSURE: 50300 0 0 0 0 0 0 0 0 0 PRESSAVG: 50300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50300 0 0 0 0 0 0 0 0 0 ENERGY: 50300 3927.7406 6709.2620 5427.8921 1263.9101 -45.7616 -1114.9129 0.0000 36941.9752 7139.1181 60249.2237 296.8574 53110.1056 60307.3932 297.6237 PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 ENERGY: 50400 3864.7982 6765.6259 5449.1617 1266.1575 -46.2921 -1169.8577 0.0000 36930.6788 7070.1577 60130.4300 293.9899 53060.2723 60189.1274 298.5127 PRESSURE: 50500 0 0 0 0 0 0 0 0 0 GPRESSURE: 50500 0 0 0 0 0 0 0 0 0 PRESSAVG: 50500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50500 0 0 0 0 0 0 0 0 0 ENERGY: 50500 3917.4478 6722.3599 5419.5383 1232.6038 -45.8807 -1167.4959 0.0000 36950.8610 7168.6337 60198.0680 298.0847 53029.4342 60261.5473 297.5541 PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 ENERGY: 50600 3819.9317 6757.9869 5396.8646 1199.6256 -45.9209 -1099.7567 0.0000 36983.7906 7081.4542 60093.9760 294.4596 53012.5219 60160.6578 296.7592 PRESSURE: 50700 0 0 0 0 0 0 0 0 0 GPRESSURE: 50700 0 0 0 0 0 0 0 0 0 PRESSAVG: 50700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50700 0 0 0 0 0 0 0 0 0 ENERGY: 50700 3949.5752 6774.0764 5421.7372 1183.2478 -44.0840 -1219.3959 0.0000 36982.5893 7155.4180 60203.1641 297.5351 53047.7460 60261.2810 298.0056 PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 ENERGY: 50800 3939.6011 6707.2508 5436.8515 1212.3685 -44.3198 -1182.3433 0.0000 36963.6572 7129.2907 60162.3568 296.4487 53033.0661 60224.0793 297.3277 PRESSURE: 50900 0 0 0 0 0 0 0 0 0 GPRESSURE: 50900 0 0 0 0 0 0 0 0 0 PRESSAVG: 50900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50900 0 0 0 0 0 0 0 0 0 ENERGY: 50900 3889.6134 6718.8729 5430.0495 1222.9019 -44.9760 -1191.0554 0.0000 36949.6743 7241.8525 60216.9331 301.1292 52975.0805 60278.9450 298.7101 PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 1060.77, 0.0201659/step Wall: 1065.26, 0.0202418/step, 2.53585 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 3811.7703 6746.6203 5432.3435 1198.6687 -45.7351 -1112.4263 0.0000 36949.5903 7185.6329 60166.4646 298.7915 52980.8317 60222.9107 298.6201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 3904.0604 6792.5717 5397.2742 1224.8299 -44.9875 -1201.4823 0.0000 36919.1945 7164.7160 60156.1769 297.9218 52991.4609 60219.5583 297.8878 PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 ENERGY: 51200 3944.4469 6686.2292 5395.4926 1233.3438 -44.3874 -1176.8918 0.0000 36915.1652 7156.0556 60109.4540 297.5616 52953.3984 60169.4787 296.9984 PRESSURE: 51300 0 0 0 0 0 0 0 0 0 GPRESSURE: 51300 0 0 0 0 0 0 0 0 0 PRESSAVG: 51300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51300 0 0 0 0 0 0 0 0 0 ENERGY: 51300 3870.7086 6747.7863 5419.5455 1210.0015 -43.7229 -1172.6375 0.0000 36946.0157 7070.5440 60048.2412 294.0059 52977.6972 60106.8241 296.4837 PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 ENERGY: 51400 3933.9293 6705.0600 5407.6888 1193.7892 -43.1491 -1207.4805 0.0000 36943.0623 7069.8644 60002.7644 293.9777 52932.9000 60069.5626 295.0819 PRESSURE: 51500 0 0 0 0 0 0 0 0 0 GPRESSURE: 51500 0 0 0 0 0 0 0 0 0 PRESSAVG: 51500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51500 0 0 0 0 0 0 0 0 0 ENERGY: 51500 3847.1396 6608.3009 5394.1128 1186.6540 -42.6585 -1148.5583 0.0000 36952.6647 7125.2490 59922.9041 296.2806 52797.6551 59990.5857 293.8804 PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 ENERGY: 51600 3957.5149 6627.4795 5442.7932 1185.9252 -41.8734 -1224.7880 0.0000 36970.7797 7041.4329 59959.2640 292.7954 52917.8311 60022.9345 293.3013 PRESSURE: 51700 0 0 0 0 0 0 0 0 0 GPRESSURE: 51700 0 0 0 0 0 0 0 0 0 PRESSAVG: 51700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51700 0 0 0 0 0 0 0 0 0 ENERGY: 51700 3921.0783 6659.6664 5375.0548 1199.1876 -43.4268 -1231.4791 0.0000 36956.4906 7091.0861 59927.6580 294.8601 52836.5719 59990.2928 292.4245 PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 ENERGY: 51800 3884.9357 6723.7532 5445.2213 1213.4959 -43.4221 -1176.4055 0.0000 36931.1729 7073.8783 60052.6299 294.1446 52978.7515 60121.1698 294.5372 PRESSURE: 51900 0 0 0 0 0 0 0 0 0 GPRESSURE: 51900 0 0 0 0 0 0 0 0 0 PRESSAVG: 51900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51900 0 0 0 0 0 0 0 0 0 ENERGY: 51900 3927.0239 6709.2603 5467.4273 1207.5092 -43.1187 -1212.5938 0.0000 36946.0860 6954.7898 59956.3840 289.1927 53001.5942 60017.8705 294.1349 PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 1080.94, 0.0201642/step Wall: 1085.52, 0.0202592/step, 2.5324 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 3953.6645 6732.0220 5377.0921 1197.1092 -42.5600 -1195.8142 0.0000 36931.5284 7065.4235 60018.4656 293.7930 52953.0421 60078.9979 294.4287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 3875.1884 6714.4052 5468.2938 1235.2719 -43.8142 -1209.9882 0.0000 36908.1303 7005.6331 59953.1202 291.3068 52947.4871 60014.6215 294.2345 PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 ENERGY: 52200 3949.2400 6646.7408 5434.6847 1244.1709 -45.7707 -1291.7661 0.0000 36910.5721 7113.3384 59961.2101 295.7854 52847.8718 60028.5557 293.2890 LDB: ============= START OF LOAD BALANCING ============== 1091.73 LDB: ============== END OF LOAD BALANCING =============== 1091.73 LDB: =============== DONE WITH MIGRATION ================ 1091.73 PRESSURE: 52300 0 0 0 0 0 0 0 0 0 GPRESSURE: 52300 0 0 0 0 0 0 0 0 0 PRESSAVG: 52300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52300 0 0 0 0 0 0 0 0 0 ENERGY: 52300 3927.8354 6592.7053 5467.2465 1222.8609 -45.8481 -1206.0350 0.0000 36905.1047 7097.7915 59961.6612 295.1389 52863.8697 60026.0543 294.3267 LDB: ============= START OF LOAD BALANCING ============== 1093.77 LDB: ============== END OF LOAD BALANCING =============== 1093.77 LDB: =============== DONE WITH MIGRATION ================ 1093.77 PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 ENERGY: 52400 3890.2261 6698.3896 5476.4796 1234.9954 -44.8706 -1186.9617 0.0000 36894.1403 7086.5273 60048.9261 294.6705 52962.3988 60103.9140 295.5154 PRESSURE: 52500 0 0 0 0 0 0 0 0 0 GPRESSURE: 52500 0 0 0 0 0 0 0 0 0 PRESSAVG: 52500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52500 0 0 0 0 0 0 0 0 0 ENERGY: 52500 3890.8986 6689.7465 5459.1527 1250.1131 -43.4789 -1089.1391 0.0000 36878.4807 7051.6877 60087.4613 293.2218 53035.7736 60150.4969 295.8562 PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 ENERGY: 52600 3864.2007 6748.3498 5386.4671 1177.4856 -45.8244 -1207.9761 0.0000 36935.9336 7109.0685 59967.7048 295.6078 52858.6363 60027.0834 294.7588 PRESSURE: 52700 0 0 0 0 0 0 0 0 0 GPRESSURE: 52700 0 0 0 0 0 0 0 0 0 PRESSAVG: 52700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52700 0 0 0 0 0 0 0 0 0 ENERGY: 52700 3892.2639 6709.0150 5426.3055 1176.0460 -47.2247 -1083.5417 0.0000 36904.7959 6965.4297 59943.0896 289.6351 52977.6599 59996.3871 293.1380 PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 PRESSAVG: 52800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52800 0 0 0 0 0 0 0 0 0 ENERGY: 52800 4013.6750 6623.8730 5404.2028 1213.4332 -48.4646 -1200.1437 0.0000 36887.8848 7118.6040 60013.0645 296.0043 52894.4605 60072.9236 295.1966 PRESSURE: 52900 0 0 0 0 0 0 0 0 0 GPRESSURE: 52900 0 0 0 0 0 0 0 0 0 PRESSAVG: 52900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52900 0 0 0 0 0 0 0 0 0 ENERGY: 52900 3972.6339 6640.6011 5401.0681 1220.4400 -45.6278 -1133.1967 0.0000 36910.1084 7088.2753 60054.3023 294.7432 52966.0269 60112.5257 295.6096 PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 TIMING: 53000 CPU: 1101.11, 0.0201759/step Wall: 1105.77, 0.0202532/step, 2.52602 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 3915.0450 6637.9457 5407.6392 1207.6749 -46.1893 -1092.6689 0.0000 36896.9799 7099.1292 60025.5557 295.1945 52926.4265 60089.1661 294.7834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 3920.5823 6680.9027 5468.0127 1243.5981 -45.3254 -1163.7016 0.0000 36918.6580 7041.6025 60064.3293 292.8025 53022.7268 60124.9234 295.6227 PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 ENERGY: 53200 3961.6441 6654.2352 5407.2703 1265.0486 -44.5019 -1173.9674 0.0000 36931.0380 7156.0409 60156.8078 297.5610 53000.7669 60217.9621 297.2295 PRESSURE: 53300 0 0 0 0 0 0 0 0 0 GPRESSURE: 53300 0 0 0 0 0 0 0 0 0 PRESSAVG: 53300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53300 0 0 0 0 0 0 0 0 0 ENERGY: 53300 3912.6287 6708.3088 5449.6807 1188.4414 -44.4353 -1152.4722 0.0000 36927.4966 7181.0414 60170.6902 298.6006 52989.6488 60235.4106 298.5582 PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 ENERGY: 53400 3895.9253 6756.5319 5502.1930 1191.2256 -45.8875 -1232.8855 0.0000 36934.4995 7179.3397 60180.9420 298.5298 53001.6023 60243.9535 298.4914 PRESSURE: 53500 0 0 0 0 0 0 0 0 0 GPRESSURE: 53500 0 0 0 0 0 0 0 0 0 PRESSAVG: 53500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53500 0 0 0 0 0 0 0 0 0 ENERGY: 53500 3942.1300 6669.9226 5485.1883 1218.9566 -46.8742 -1148.9869 0.0000 36926.4197 7035.6367 60082.3928 292.5544 53046.7561 60142.7554 297.4355 PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 ENERGY: 53600 3910.4903 6768.2298 5470.5870 1213.3421 -44.9012 -1262.9689 0.0000 36941.0990 7117.9312 60113.8091 295.9764 52995.8780 60179.4587 296.3825 PRESSURE: 53700 0 0 0 0 0 0 0 0 0 GPRESSURE: 53700 0 0 0 0 0 0 0 0 0 PRESSAVG: 53700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53700 0 0 0 0 0 0 0 0 0 ENERGY: 53700 3799.4122 6711.3538 5484.4894 1219.8072 -44.1769 -1167.1020 0.0000 36921.3337 7127.1688 60052.2861 296.3605 52925.1174 60113.8411 296.8593 PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 ENERGY: 53800 3889.3605 6713.7624 5413.4260 1229.8689 -43.5528 -1191.8337 0.0000 36926.3768 7133.9815 60071.3894 296.6438 52937.4080 60136.0550 296.2953 PRESSURE: 53900 0 0 0 0 0 0 0 0 0 GPRESSURE: 53900 0 0 0 0 0 0 0 0 0 PRESSAVG: 53900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53900 0 0 0 0 0 0 0 0 0 ENERGY: 53900 3970.6034 6601.9237 5467.8462 1197.4437 -43.7074 -1169.4014 0.0000 36914.7004 7132.9836 60072.3922 296.6023 52939.4086 60137.6880 296.2158 PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 1121.35, 0.0202382/step Wall: 1126.09, 0.0203152/step, 2.52812 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 3815.4970 6669.9006 5461.5966 1213.2474 -43.9803 -1137.9781 0.0000 36896.4576 7192.8317 60067.5725 299.0909 52874.7408 60127.2129 296.6855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 3912.9238 6670.2662 5485.8217 1205.8255 -44.8846 -1191.2945 0.0000 36878.8910 7134.7135 60052.2625 296.6742 52917.5491 60117.4874 297.0248 PRESSURE: 54200 0 0 0 0 0 0 0 0 0 GPRESSURE: 54200 0 0 0 0 0 0 0 0 0 PRESSAVG: 54200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54200 0 0 0 0 0 0 0 0 0 ENERGY: 54200 3935.4073 6737.8660 5457.3852 1225.5244 -45.1012 -1213.7960 0.0000 36892.8622 7075.6992 60065.8470 294.2203 52990.1479 60132.1218 296.5191 PRESSURE: 54300 0 0 0 0 0 0 0 0 0 GPRESSURE: 54300 0 0 0 0 0 0 0 0 0 PRESSAVG: 54300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54300 0 0 0 0 0 0 0 0 0 ENERGY: 54300 3977.0230 6586.0456 5447.4219 1236.5034 -45.0729 -1131.5849 0.0000 36903.3000 7135.9363 60109.5724 296.7250 52973.6361 60168.0854 296.3886 PRESSURE: 54400 0 0 0 0 0 0 0 0 0 GPRESSURE: 54400 0 0 0 0 0 0 0 0 0 PRESSAVG: 54400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54400 0 0 0 0 0 0 0 0 0 ENERGY: 54400 3939.3471 6669.0083 5450.6214 1221.9066 -45.2298 -1125.6549 0.0000 36891.4897 7116.2394 60117.7278 295.9060 53001.4884 60178.9778 298.5044 PRESSURE: 54500 0 0 0 0 0 0 0 0 0 GPRESSURE: 54500 0 0 0 0 0 0 0 0 0 PRESSAVG: 54500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54500 0 0 0 0 0 0 0 0 0 ENERGY: 54500 3992.5861 6692.3027 5465.9014 1198.5006 -44.9919 -1160.6813 0.0000 36877.1851 7131.3661 60152.1687 296.5350 53020.8026 60204.7755 297.0877 PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 ENERGY: 54600 3891.5862 6671.8694 5479.1404 1264.2861 -43.8314 -1133.7381 0.0000 36866.0154 7167.1740 60162.5020 298.0240 52995.3280 60222.5847 298.6339 PRESSURE: 54700 0 0 0 0 0 0 0 0 0 GPRESSURE: 54700 0 0 0 0 0 0 0 0 0 PRESSAVG: 54700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54700 0 0 0 0 0 0 0 0 0 ENERGY: 54700 3898.7253 6632.1447 5441.3182 1234.7968 -43.6300 -1076.9609 0.0000 36852.1980 7249.3641 60187.9563 301.4416 52938.5922 60253.1507 298.0590 PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 ENERGY: 54800 3943.0583 6726.1295 5448.6109 1197.5656 -46.1009 -1182.8233 0.0000 36846.8174 7241.9317 60175.1890 301.1325 52933.2574 60246.6123 298.4223 PRESSURE: 54900 0 0 0 0 0 0 0 0 0 GPRESSURE: 54900 0 0 0 0 0 0 0 0 0 PRESSAVG: 54900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54900 0 0 0 0 0 0 0 0 0 ENERGY: 54900 3907.5218 6836.1301 5443.3931 1211.2383 -42.9699 -1221.2605 0.0000 36860.6623 7177.9243 60172.6394 298.4710 52994.7151 60234.8194 299.9488 PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 1141.53, 0.0201751/step Wall: 1146.35, 0.0202658/step, 2.51634 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 3950.8191 6700.1562 5463.5935 1237.5796 -43.6082 -1139.8021 0.0000 36864.0098 7081.8394 60114.5872 294.4756 53032.7478 60170.1872 297.8257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 3992.2100 6648.5659 5462.3147 1231.7084 -44.2274 -1232.0516 0.0000 36930.9663 7185.3562 60174.8425 298.7800 52989.4863 60239.1252 298.1109 PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 ENERGY: 55200 3920.7625 6727.4120 5447.7177 1193.8281 -42.8475 -1156.5198 0.0000 36933.4606 7111.9767 60135.7902 295.7288 53023.8135 60186.1651 298.3583 PRESSURE: 55300 0 0 0 0 0 0 0 0 0 GPRESSURE: 55300 0 0 0 0 0 0 0 0 0 PRESSAVG: 55300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55300 0 0 0 0 0 0 0 0 0 ENERGY: 55300 3982.9564 6622.5035 5448.9037 1219.1277 -43.7208 -1147.3664 0.0000 36891.4463 7166.8552 60140.7055 298.0107 52973.8502 60201.8708 297.9213 PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 ENERGY: 55400 3957.4369 6637.6214 5423.6154 1217.6588 -44.4371 -1172.6824 0.0000 36885.5836 7189.6673 60094.4640 298.9593 52904.7967 60156.2525 297.3244 PRESSURE: 55500 0 0 0 0 0 0 0 0 0 GPRESSURE: 55500 0 0 0 0 0 0 0 0 0 PRESSAVG: 55500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55500 0 0 0 0 0 0 0 0 0 ENERGY: 55500 3962.6995 6736.2985 5471.6070 1200.2881 -43.9258 -1188.2114 0.0000 36876.3049 7123.8997 60138.9604 296.2245 53015.0608 60196.6121 297.7941 PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 ENERGY: 55600 4040.6244 6748.0921 5430.4263 1217.3682 -43.4348 -1201.1965 0.0000 36869.2445 7132.8380 60193.9622 296.5962 53061.1242 60252.5757 299.3509 PRESSURE: 55700 0 0 0 0 0 0 0 0 0 GPRESSURE: 55700 0 0 0 0 0 0 0 0 0 PRESSAVG: 55700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55700 0 0 0 0 0 0 0 0 0 ENERGY: 55700 3907.8646 6642.8962 5444.8822 1234.9095 -44.7269 -1179.9845 0.0000 36888.7587 7203.6913 60098.2910 299.5424 52894.5997 60165.7329 298.9598 PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 ENERGY: 55800 3900.2492 6678.8468 5450.7233 1239.7172 -45.7744 -1131.0699 0.0000 36904.8127 7148.1292 60145.6340 297.2320 52997.5048 60213.2171 297.2338 PRESSURE: 55900 0 0 0 0 0 0 0 0 0 GPRESSURE: 55900 0 0 0 0 0 0 0 0 0 PRESSAVG: 55900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55900 0 0 0 0 0 0 0 0 0 ENERGY: 55900 3952.5831 6737.3438 5482.9202 1202.4224 -43.6686 -1212.2024 0.0000 36901.3371 7131.3524 60152.0880 296.5344 53020.7356 60216.9082 297.8037 PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 TIMING: 56000 CPU: 1161.95, 0.0204197/step Wall: 1166.86, 0.0205111/step, 2.54109 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 3940.8244 6724.5127 5470.6142 1200.4949 -43.0248 -1122.1109 0.0000 36899.8867 7215.2538 60286.4509 300.0232 53071.1972 60344.0943 300.1525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 3951.4456 6697.3519 5487.2749 1235.1204 -43.9326 -1097.0908 0.0000 36881.8252 7276.1636 60388.1582 302.5559 53111.9947 60453.8862 301.7173 PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 ENERGY: 56200 3914.1473 6719.8110 5478.4739 1223.0658 -43.7008 -1071.0792 0.0000 36894.9048 7242.1284 60357.7514 301.1407 53115.6230 60415.4954 303.5565 LDB: ============= START OF LOAD BALANCING ============== 1173.13 LDB: ============== END OF LOAD BALANCING =============== 1173.13 LDB: =============== DONE WITH MIGRATION ================ 1173.13 PRESSURE: 56300 0 0 0 0 0 0 0 0 0 GPRESSURE: 56300 0 0 0 0 0 0 0 0 0 PRESSAVG: 56300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56300 0 0 0 0 0 0 0 0 0 ENERGY: 56300 3990.0049 6777.5420 5471.1982 1223.3207 -45.3248 -1189.6269 0.0000 36877.2876 7245.4613 60349.8630 301.2793 53104.4017 60409.0482 302.6421 LDB: ============= START OF LOAD BALANCING ============== 1175.16 LDB: ============== END OF LOAD BALANCING =============== 1175.16 LDB: =============== DONE WITH MIGRATION ================ 1175.16 PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 ENERGY: 56400 4022.2882 6757.8703 5482.9317 1242.5417 -44.8856 -1163.0529 0.0000 36896.0105 7133.2621 60326.9661 296.6138 53193.7040 60380.2638 301.5679 PRESSURE: 56500 0 0 0 0 0 0 0 0 0 GPRESSURE: 56500 0 0 0 0 0 0 0 0 0 PRESSAVG: 56500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56500 0 0 0 0 0 0 0 0 0 ENERGY: 56500 4028.3320 6646.3429 5441.9521 1225.1297 -43.9702 -1191.4278 0.0000 36882.0697 7258.1606 60246.5891 301.8074 52988.4285 60312.5974 301.6750 PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 ENERGY: 56600 3929.1447 6738.1780 5468.3124 1220.0486 -44.4630 -1225.6515 0.0000 36913.0728 7205.4737 60204.1157 299.6165 52998.6420 60267.5384 299.1157 PRESSURE: 56700 0 0 0 0 0 0 0 0 0 GPRESSURE: 56700 0 0 0 0 0 0 0 0 0 PRESSAVG: 56700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56700 0 0 0 0 0 0 0 0 0 ENERGY: 56700 3909.8396 6727.0160 5514.8300 1176.3139 -44.8254 -1231.3449 0.0000 36930.9411 7177.4496 60160.2199 298.4512 52982.7703 60220.6467 298.4892 PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 ENERGY: 56800 3988.9777 6694.8538 5471.9465 1239.2660 -45.0776 -1121.7131 0.0000 36911.4521 7089.5368 60229.2422 294.7957 53139.7053 60287.0783 298.3238 PRESSURE: 56900 0 0 0 0 0 0 0 0 0 GPRESSURE: 56900 0 0 0 0 0 0 0 0 0 PRESSAVG: 56900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56900 0 0 0 0 0 0 0 0 0 ENERGY: 56900 4000.1061 6646.2972 5476.4007 1193.9516 -45.5680 -1210.2134 0.0000 36891.9734 7210.2393 60163.1869 299.8147 52952.9475 60226.0668 300.8370 PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 1182.36, 0.0204086/step Wall: 1187.35, 0.0204849/step, 2.53217 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 4007.6778 6726.4868 5434.8794 1217.5129 -45.6574 -1205.7779 0.0000 36900.4619 7153.1371 60188.7207 297.4403 53035.5835 60250.6769 298.2897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 3957.8190 6782.7898 5416.5333 1211.3988 -45.3859 -1214.2193 0.0000 36905.0814 7156.3897 60170.4067 297.5755 53014.0170 60234.0198 299.1843 PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 ENERGY: 57200 3986.0539 6676.2695 5460.8110 1249.6005 -44.0450 -1180.5085 0.0000 36884.5282 7220.1426 60252.8523 300.2265 53032.7097 60323.6633 299.8196 PRESSURE: 57300 0 0 0 0 0 0 0 0 0 GPRESSURE: 57300 0 0 0 0 0 0 0 0 0 PRESSAVG: 57300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57300 0 0 0 0 0 0 0 0 0 ENERGY: 57300 3944.2508 6674.0687 5552.5770 1235.7609 -45.6647 -1163.3230 0.0000 36904.4897 7099.3329 60201.4923 295.2030 53102.1594 60263.4234 299.4165 PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 ENERGY: 57400 3936.7162 6683.4095 5507.7756 1223.5850 -45.8058 -1210.1046 0.0000 36876.3077 7237.8205 60209.7040 300.9616 52971.8835 60274.4237 299.4913 PRESSURE: 57500 0 0 0 0 0 0 0 0 0 GPRESSURE: 57500 0 0 0 0 0 0 0 0 0 PRESSAVG: 57500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57500 0 0 0 0 0 0 0 0 0 ENERGY: 57500 3945.7763 6629.2006 5500.1361 1222.9647 -44.0434 -1140.7966 0.0000 36866.9418 7206.0019 60186.1814 299.6385 52980.1795 60247.5172 300.1930 PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 ENERGY: 57600 3953.4607 6662.5517 5445.2387 1213.5593 -44.6530 -1163.6793 0.0000 36883.2078 7227.0725 60176.7584 300.5147 52949.6859 60243.3137 300.5902 PRESSURE: 57700 0 0 0 0 0 0 0 0 0 GPRESSURE: 57700 0 0 0 0 0 0 0 0 0 PRESSAVG: 57700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57700 0 0 0 0 0 0 0 0 0 ENERGY: 57700 3882.0539 6779.5816 5469.7514 1208.9960 -46.6981 -1154.9311 0.0000 36853.8700 7142.1679 60134.7917 296.9842 52992.6238 60198.0153 298.9082 PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 ENERGY: 57800 3933.7251 6683.9040 5490.0723 1182.7842 -45.7780 -1129.1400 0.0000 36838.7499 7158.6235 60112.9409 297.6684 52954.3175 60177.4048 298.2011 PRESSURE: 57900 0 0 0 0 0 0 0 0 0 GPRESSURE: 57900 0 0 0 0 0 0 0 0 0 PRESSAVG: 57900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57900 0 0 0 0 0 0 0 0 0 ENERGY: 57900 3938.5907 6739.0361 5463.9670 1226.6869 -45.2852 -1162.9617 0.0000 36873.6601 7134.1263 60167.8200 296.6498 53033.6937 60237.4952 297.2548 PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 1202.79, 0.0204311/step Wall: 1207.86, 0.0205078/step, 2.5293 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 3932.4822 6634.5805 5513.4885 1244.9513 -44.7060 -1191.8705 0.0000 36869.6477 7149.1998 60107.7735 297.2766 52958.5738 60176.2024 298.6673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 3936.9884 6783.1212 5511.2437 1197.3342 -43.2533 -1200.0677 0.0000 36852.8861 6967.2677 60005.5204 289.7115 53038.2526 60064.1092 295.2318 PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 ENERGY: 58200 3964.4328 6647.5392 5529.1141 1203.3578 -42.3304 -1167.9107 0.0000 36846.9676 7025.2248 60006.3953 292.1215 52981.1705 60071.3747 295.5729 PRESSURE: 58300 0 0 0 0 0 0 0 0 0 GPRESSURE: 58300 0 0 0 0 0 0 0 0 0 PRESSAVG: 58300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58300 0 0 0 0 0 0 0 0 0 ENERGY: 58300 3995.8721 6694.4337 5512.2006 1234.6501 -43.1463 -1237.7878 0.0000 36838.2427 7076.7312 60071.1964 294.2632 52994.4652 60131.9730 295.5442 PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 ENERGY: 58400 3949.9007 6619.2092 5479.8324 1254.6504 -44.5798 -1140.4358 0.0000 36844.7541 7168.5638 60131.8950 298.0818 52963.3312 60192.9168 296.7615 PRESSURE: 58500 0 0 0 0 0 0 0 0 0 GPRESSURE: 58500 0 0 0 0 0 0 0 0 0 PRESSAVG: 58500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58500 0 0 0 0 0 0 0 0 0 ENERGY: 58500 3855.3446 6732.9028 5453.8962 1261.2804 -44.9002 -1140.9495 0.0000 36848.2186 7165.3003 60131.0932 297.9461 52965.7930 60196.6380 297.7757 PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 ENERGY: 58600 4018.2365 6721.2377 5480.1043 1195.2555 -44.4912 -1197.7603 0.0000 36849.4608 7110.7855 60132.8289 295.6792 53022.0434 60195.1448 298.1107 PRESSURE: 58700 0 0 0 0 0 0 0 0 0 GPRESSURE: 58700 0 0 0 0 0 0 0 0 0 PRESSAVG: 58700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58700 0 0 0 0 0 0 0 0 0 ENERGY: 58700 3920.8588 6715.6447 5521.9842 1251.9450 -45.8820 -1210.1463 0.0000 36844.3215 7212.7198 60211.4457 299.9178 52998.7259 60268.4809 298.5471 PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 ENERGY: 58800 3974.8497 6677.7565 5497.8816 1172.3372 -45.2889 -1136.0004 0.0000 36869.6779 7175.1145 60186.3280 298.3541 53011.2135 60240.5985 300.0343 PRESSURE: 58900 0 0 0 0 0 0 0 0 0 GPRESSURE: 58900 0 0 0 0 0 0 0 0 0 PRESSAVG: 58900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58900 0 0 0 0 0 0 0 0 0 ENERGY: 58900 3957.8574 6688.3527 5498.6637 1196.0034 -44.8435 -1206.6136 0.0000 36845.9986 7210.4880 60145.9067 299.8250 52935.4187 60207.0765 297.8242 PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 TIMING: 59000 CPU: 1223.03, 0.020239/step Wall: 1228.21, 0.020353/step, 2.50455 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 3967.1769 6764.3568 5488.3221 1224.7303 -45.6096 -1152.7704 0.0000 36816.8397 7165.6943 60228.7399 297.9624 53063.0456 60284.2818 299.4929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 3901.6045 6713.0267 5504.0607 1224.4920 -44.7624 -1187.6488 0.0000 36842.7152 7232.2986 60185.7866 300.7320 52953.4880 60246.7901 299.6920 PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 ENERGY: 59200 3841.4231 6836.6867 5479.7855 1191.7500 -46.4656 -1165.9284 0.0000 36842.9075 7181.4542 60161.6130 298.6178 52980.1588 60224.4130 297.5459 PRESSURE: 59300 0 0 0 0 0 0 0 0 0 GPRESSURE: 59300 0 0 0 0 0 0 0 0 0 PRESSAVG: 59300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59300 0 0 0 0 0 0 0 0 0 ENERGY: 59300 3917.8958 6697.3276 5526.1441 1207.9122 -47.3587 -1160.2592 0.0000 36859.1384 7206.5100 60207.3102 299.6596 53000.8002 60269.2372 299.1533 PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 ENERGY: 59400 3893.2865 6709.0091 5480.2612 1194.9435 -46.4902 -1161.0190 0.0000 36868.5003 7206.1471 60144.6387 299.6445 52938.4915 60207.9730 299.2160 PRESSURE: 59500 0 0 0 0 0 0 0 0 0 GPRESSURE: 59500 0 0 0 0 0 0 0 0 0 PRESSAVG: 59500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59500 0 0 0 0 0 0 0 0 0 ENERGY: 59500 3912.0192 6700.4702 5479.0512 1199.5478 -44.2841 -1155.1264 0.0000 36859.3433 7172.0099 60123.0312 298.2251 52951.0213 60184.6303 299.0555 PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 ENERGY: 59600 3951.3238 6663.2523 5439.0045 1206.2449 -45.7222 -1141.4743 0.0000 36818.5158 7203.7763 60094.9211 299.5460 52891.1449 60158.5816 298.8864 PRESSURE: 59700 0 0 0 0 0 0 0 0 0 GPRESSURE: 59700 0 0 0 0 0 0 0 0 0 PRESSAVG: 59700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59700 0 0 0 0 0 0 0 0 0 ENERGY: 59700 3984.3714 6797.2797 5451.2998 1224.5394 -44.7369 -1263.4492 0.0000 36820.6896 7100.1207 60070.1145 295.2358 52969.9938 60133.5789 296.9711 PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 ENERGY: 59800 3913.2969 6720.2124 5434.6898 1222.1310 -47.2180 -1147.4797 0.0000 36860.0949 7127.4493 60083.1765 296.3721 52955.7272 60148.3331 297.1597 PRESSURE: 59900 0 0 0 0 0 0 0 0 0 GPRESSURE: 59900 0 0 0 0 0 0 0 0 0 PRESSAVG: 59900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59900 0 0 0 0 0 0 0 0 0 ENERGY: 59900 3887.2987 6686.1275 5467.4390 1212.8383 -45.9131 -1191.4559 0.0000 36865.4633 7178.4097 60060.2076 298.4912 52881.7979 60129.8160 297.7998 PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 1243.2, 0.0201744/step Wall: 1248.46, 0.0202501/step, 2.48626 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 3955.6404 6612.0411 5498.8802 1215.4921 -44.8926 -1218.0977 0.0000 36857.1554 7212.4225 60088.6414 299.9055 52876.2188 60151.3977 297.8419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 3865.7895 6645.1175 5463.4749 1254.0399 -45.1243 -1096.6167 0.0000 36820.6064 7164.5256 60071.8128 297.9138 52907.2872 60136.6989 297.3211 PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 ENERGY: 60200 3915.6526 6759.1240 5473.8012 1196.5077 -45.4368 -1248.0370 0.0000 36827.1855 7157.5481 60036.3453 297.6237 52878.7973 60107.3498 297.2792 LDB: ============= START OF LOAD BALANCING ============== 1254.65 LDB: ============== END OF LOAD BALANCING =============== 1254.65 LDB: =============== DONE WITH MIGRATION ================ 1254.65 PRESSURE: 60300 0 0 0 0 0 0 0 0 0 GPRESSURE: 60300 0 0 0 0 0 0 0 0 0 PRESSAVG: 60300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60300 0 0 0 0 0 0 0 0 0 ENERGY: 60300 3969.7862 6656.6602 5507.5314 1254.9417 -45.1536 -1160.9402 0.0000 36821.6456 6971.3568 59975.8281 289.8815 53004.4713 60040.9750 296.3669 LDB: ============= START OF LOAD BALANCING ============== 1256.7 LDB: ============== END OF LOAD BALANCING =============== 1256.7 LDB: =============== DONE WITH MIGRATION ================ 1256.7 PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 ENERGY: 60400 3928.6271 6701.4683 5456.2838 1187.4176 -45.6789 -1184.3240 0.0000 36830.7718 7063.4951 59938.0610 293.7128 52874.5658 59996.3635 294.5203 PRESSURE: 60500 0 0 0 0 0 0 0 0 0 GPRESSURE: 60500 0 0 0 0 0 0 0 0 0 PRESSAVG: 60500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60500 0 0 0 0 0 0 0 0 0 ENERGY: 60500 4024.3326 6582.9335 5455.2927 1224.5289 -45.8032 -1180.0147 0.0000 36818.0153 7083.7103 59962.9953 294.5534 52879.2850 60033.4739 295.7768 PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 ENERGY: 60600 3965.1901 6754.1640 5440.4464 1195.7260 -43.4893 -1241.5671 0.0000 36839.4668 7159.6724 60069.6092 297.7120 52909.9368 60135.2887 295.6141 PRESSURE: 60700 0 0 0 0 0 0 0 0 0 GPRESSURE: 60700 0 0 0 0 0 0 0 0 0 PRESSAVG: 60700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60700 0 0 0 0 0 0 0 0 0 ENERGY: 60700 3858.7041 6765.6306 5474.5282 1237.6628 -42.2672 -1204.2829 0.0000 36841.2233 7188.2486 60119.4475 298.9003 52931.1988 60184.4565 299.4039 PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 ENERGY: 60800 3823.0714 6616.6176 5533.1939 1235.0232 -42.5860 -1213.8707 0.0000 36843.4300 7274.2985 60069.1778 302.4784 52794.8794 60140.0707 297.2332 PRESSURE: 60900 0 0 0 0 0 0 0 0 0 GPRESSURE: 60900 0 0 0 0 0 0 0 0 0 PRESSAVG: 60900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60900 0 0 0 0 0 0 0 0 0 ENERGY: 60900 3922.8343 6723.6674 5440.9955 1226.3110 -45.3375 -1212.3067 0.0000 36826.4561 7201.3041 60083.9244 299.4432 52882.6203 60151.1440 298.9773 PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 1263.42, 0.0202176/step Wall: 1268.75, 0.0202926/step, 2.48584 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 3916.6682 6708.0290 5466.8678 1200.0716 -44.8440 -1133.9460 0.0000 36805.4309 7219.1114 60137.3889 300.1836 52918.2776 60199.2554 298.7172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 3983.4815 6718.7011 5464.6414 1234.3073 -44.6600 -1186.6722 0.0000 36843.3152 7113.3722 60126.4866 295.7868 53013.1144 60188.9044 300.7332 PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 ENERGY: 61200 4000.8420 6754.1574 5418.2807 1206.8491 -44.9719 -1195.0562 0.0000 36864.9362 7155.4531 60160.4904 297.5366 53005.0373 60225.9980 298.7770 PRESSURE: 61300 0 0 0 0 0 0 0 0 0 GPRESSURE: 61300 0 0 0 0 0 0 0 0 0 PRESSAVG: 61300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61300 0 0 0 0 0 0 0 0 0 ENERGY: 61300 3912.3416 6710.3026 5505.2672 1220.8647 -45.3426 -1239.2771 0.0000 36896.8806 7081.6684 60042.7056 294.4685 52961.0372 60106.2962 297.5191 PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 ENERGY: 61400 3886.9186 6596.2206 5465.1416 1238.9006 -46.4270 -1218.8591 0.0000 36875.1672 7202.3557 59999.4182 299.4869 52797.0625 60066.0422 297.5219 PRESSURE: 61500 0 0 0 0 0 0 0 0 0 GPRESSURE: 61500 0 0 0 0 0 0 0 0 0 PRESSAVG: 61500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61500 0 0 0 0 0 0 0 0 0 ENERGY: 61500 3976.4216 6674.9522 5482.7494 1203.8383 -45.4349 -1241.5568 0.0000 36851.7071 7144.0212 60046.6981 297.0612 52902.6769 60109.1972 298.4354 PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 ENERGY: 61600 3891.5054 6688.6086 5474.7700 1212.4029 -45.7497 -1191.3081 0.0000 36837.3471 7249.0684 60116.6447 301.4293 52867.5762 60178.5547 297.9114 PRESSURE: 61700 0 0 0 0 0 0 0 0 0 GPRESSURE: 61700 0 0 0 0 0 0 0 0 0 PRESSAVG: 61700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61700 0 0 0 0 0 0 0 0 0 ENERGY: 61700 3952.9235 6697.1825 5451.6051 1210.8525 -46.0366 -1182.1306 0.0000 36834.5430 7227.5652 60146.5045 300.5351 52918.9393 60208.6212 298.9269 PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 ENERGY: 61800 3953.9700 6739.6341 5448.4012 1182.0634 -45.5316 -1161.2755 0.0000 36827.3994 7168.1474 60112.8084 298.0644 52944.6609 60174.5876 299.3617 PRESSURE: 61900 0 0 0 0 0 0 0 0 0 GPRESSURE: 61900 0 0 0 0 0 0 0 0 0 PRESSAVG: 61900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61900 0 0 0 0 0 0 0 0 0 ENERGY: 61900 3955.5639 6723.2382 5470.6045 1222.9769 -45.5154 -1139.0937 0.0000 36799.8270 7143.9783 60131.5797 297.0594 52987.6014 60193.8718 299.3052 PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 TIMING: 62000 CPU: 1283.64, 0.0202203/step Wall: 1289.06, 0.0203078/step, 2.48206 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 3902.2835 6757.7515 5456.3267 1189.6455 -45.2049 -1181.7115 0.0000 36831.4331 7182.1851 60092.7089 298.6482 52910.5238 60156.1834 299.4950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 3910.4182 6687.1027 5535.4790 1227.1864 -45.4987 -1148.0296 0.0000 36837.9909 7129.0418 60133.6908 296.4384 53004.6489 60198.9018 298.8316 PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 ENERGY: 62200 3879.6162 6752.0009 5485.7432 1233.5438 -45.0302 -1211.0901 0.0000 36839.3738 7157.4706 60091.6283 297.6205 52934.1576 60153.9761 299.0866 PRESSURE: 62300 0 0 0 0 0 0 0 0 0 GPRESSURE: 62300 0 0 0 0 0 0 0 0 0 PRESSAVG: 62300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62300 0 0 0 0 0 0 0 0 0 ENERGY: 62300 3909.3104 6728.6549 5502.7091 1215.0075 -43.8739 -1192.0595 0.0000 36840.3613 7226.0817 60186.1916 300.4735 52960.1099 60256.2217 299.9101 PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 ENERGY: 62400 3953.2884 6767.8862 5435.8421 1196.9483 -43.2646 -1272.5376 0.0000 36878.3350 7283.7533 60200.2513 302.8715 52916.4979 60270.1429 300.5811 PRESSURE: 62500 0 0 0 0 0 0 0 0 0 GPRESSURE: 62500 0 0 0 0 0 0 0 0 0 PRESSAVG: 62500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62500 0 0 0 0 0 0 0 0 0 ENERGY: 62500 3875.9992 6833.8759 5422.8404 1201.2982 -45.3443 -1159.3165 0.0000 36838.5846 7186.1374 60154.0750 298.8125 52967.9375 60221.7993 301.0416 PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 ENERGY: 62600 3848.1859 6697.0115 5448.1206 1204.8419 -46.0251 -1183.2653 0.0000 36847.6504 7271.8581 60088.3780 302.3769 52816.5199 60155.1053 299.9686 PRESSURE: 62700 0 0 0 0 0 0 0 0 0 GPRESSURE: 62700 0 0 0 0 0 0 0 0 0 PRESSAVG: 62700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62700 0 0 0 0 0 0 0 0 0 ENERGY: 62700 3894.5876 6742.1901 5462.8958 1238.6885 -46.4682 -1168.3987 0.0000 36827.6414 7133.7054 60084.8418 296.6323 52951.1364 60151.4504 298.4916 PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 ENERGY: 62800 4040.2160 6628.3047 5525.8278 1226.4541 -44.8131 -1230.8453 0.0000 36832.1362 7123.9652 60101.2456 296.2273 52977.2804 60163.8703 299.2686 PRESSURE: 62900 0 0 0 0 0 0 0 0 0 GPRESSURE: 62900 0 0 0 0 0 0 0 0 0 PRESSAVG: 62900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62900 0 0 0 0 0 0 0 0 0 ENERGY: 62900 3944.8251 6688.1451 5530.8716 1216.2208 -44.4392 -1201.5712 0.0000 36845.2237 7182.4726 60161.7485 298.6601 52979.2759 60233.4998 299.7091 PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 1303.77, 0.0201316/step Wall: 1309.28, 0.0202163/step, 2.46527 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 3902.4276 6669.5893 5447.8952 1204.6038 -44.0459 -1155.2951 0.0000 36842.4719 7199.0212 60066.6679 299.3482 52867.6467 60133.5178 298.4147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 3946.4463 6697.9908 5455.3552 1225.0594 -45.1072 -1261.5221 0.0000 36875.6269 7138.2573 60032.1066 296.8216 52893.8493 60101.8883 298.1012 PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 ENERGY: 63200 3922.7377 6713.1139 5416.9879 1197.5294 -44.2082 -1217.0503 0.0000 36872.7973 7192.2892 60054.1971 299.0683 52861.9078 60126.9455 298.5155 PRESSURE: 63300 0 0 0 0 0 0 0 0 0 GPRESSURE: 63300 0 0 0 0 0 0 0 0 0 PRESSAVG: 63300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63300 0 0 0 0 0 0 0 0 0 ENERGY: 63300 3850.5490 6702.6444 5446.0799 1220.4341 -44.4015 -1137.1958 0.0000 36839.1385 7195.4891 60072.7377 299.2014 52877.2486 60137.6280 298.9149 PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 ENERGY: 63400 3968.7573 6609.5647 5469.9355 1234.1156 -44.2558 -1150.1832 0.0000 36844.3574 7320.8152 60253.1067 304.4126 52932.2915 60322.7252 301.8087 PRESSURE: 63500 0 0 0 0 0 0 0 0 0 GPRESSURE: 63500 0 0 0 0 0 0 0 0 0 PRESSAVG: 63500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63500 0 0 0 0 0 0 0 0 0 ENERGY: 63500 4000.3489 6608.8297 5497.3535 1236.2305 -43.8360 -1199.0106 0.0000 36861.9005 7208.2917 60170.1081 299.7337 52961.8165 60234.0085 300.5122 PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 ENERGY: 63600 3960.3527 6745.3213 5480.6764 1240.3194 -44.0838 -1219.0624 0.0000 36835.9280 7267.9162 60267.3678 302.2130 52999.4516 60336.3073 301.7882 PRESSURE: 63700 0 0 0 0 0 0 0 0 0 GPRESSURE: 63700 0 0 0 0 0 0 0 0 0 PRESSAVG: 63700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63700 0 0 0 0 0 0 0 0 0 ENERGY: 63700 3942.8359 6703.7811 5417.0667 1235.9616 -43.3058 -1225.3567 0.0000 36873.7613 7223.8660 60128.6102 300.3813 52904.7441 60194.6674 301.5548 PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 ENERGY: 63800 3929.6014 6741.0093 5491.2129 1215.3180 -45.2027 -1173.6429 0.0000 36865.9103 7219.9427 60244.1489 300.2182 53024.2062 60304.1296 301.6387 PRESSURE: 63900 0 0 0 0 0 0 0 0 0 GPRESSURE: 63900 0 0 0 0 0 0 0 0 0 PRESSAVG: 63900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63900 0 0 0 0 0 0 0 0 0 ENERGY: 63900 3947.4474 6764.3190 5520.3295 1202.0438 -46.3913 -1280.6111 0.0000 36879.9238 7215.9011 60202.9621 300.0501 52987.0611 60270.3711 300.6160 PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 1323.89, 0.0201182/step Wall: 1329.47, 0.0201954/step, 2.45711 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 3911.5228 6727.8756 5483.5394 1198.5406 -43.6191 -1211.6100 0.0000 36872.3701 7220.3624 60158.9819 300.2356 52938.6195 60219.5736 300.1378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 3990.7394 6671.7291 5435.2389 1166.6150 -43.9041 -1172.6726 0.0000 36854.1982 7123.3227 60025.2666 296.2006 52901.9438 60084.7344 298.7035 PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 ENERGY: 64200 4040.1900 6723.4183 5438.5991 1183.7440 -44.4912 -1192.6379 0.0000 36850.6164 7121.8874 60121.3261 296.1409 52999.4387 60182.1343 298.7502 LDB: ============= START OF LOAD BALANCING ============== 1335.65 LDB: ============== END OF LOAD BALANCING =============== 1335.65 LDB: =============== DONE WITH MIGRATION ================ 1335.65 PRESSURE: 64300 0 0 0 0 0 0 0 0 0 GPRESSURE: 64300 0 0 0 0 0 0 0 0 0 PRESSAVG: 64300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64300 0 0 0 0 0 0 0 0 0 ENERGY: 64300 4041.9999 6696.7016 5447.0643 1186.8545 -43.9171 -1256.3299 0.0000 36868.3874 7215.4239 60156.1844 300.0303 52940.7605 60220.2345 299.5236 LDB: ============= START OF LOAD BALANCING ============== 1337.66 LDB: ============== END OF LOAD BALANCING =============== 1337.66 LDB: =============== DONE WITH MIGRATION ================ 1337.66 PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 ENERGY: 64400 3993.7162 6743.3280 5440.4592 1206.6727 -45.3930 -1253.5346 0.0000 36845.8014 7202.0941 60133.1440 299.4760 52931.0499 60202.2907 299.2748 PRESSURE: 64500 0 0 0 0 0 0 0 0 0 GPRESSURE: 64500 0 0 0 0 0 0 0 0 0 PRESSAVG: 64500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64500 0 0 0 0 0 0 0 0 0 ENERGY: 64500 3954.7692 6711.7240 5389.7763 1261.0499 -45.2452 -1145.5624 0.0000 36843.4543 7164.5399 60134.5061 297.9144 52969.9662 60200.6579 299.4637 PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 ENERGY: 64600 3901.1696 6665.0212 5416.7041 1250.5815 -47.3263 -1157.2151 0.0000 36825.0930 7273.8858 60127.9139 302.4612 52854.0282 60196.6963 299.7392 PRESSURE: 64700 0 0 0 0 0 0 0 0 0 GPRESSURE: 64700 0 0 0 0 0 0 0 0 0 PRESSAVG: 64700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64700 0 0 0 0 0 0 0 0 0 ENERGY: 64700 4001.6735 6676.8610 5432.9251 1238.3086 -44.5911 -1170.0675 0.0000 36812.4364 7178.7872 60126.3331 298.5069 52947.5459 60191.4130 299.9479 PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 ENERGY: 64800 3875.7154 6692.3117 5441.1131 1246.2997 -45.1547 -1161.8196 0.0000 36795.8523 7236.7001 60081.0178 300.9150 52844.3177 60150.4913 300.1603 PRESSURE: 64900 0 0 0 0 0 0 0 0 0 GPRESSURE: 64900 0 0 0 0 0 0 0 0 0 PRESSAVG: 64900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64900 0 0 0 0 0 0 0 0 0 ENERGY: 64900 3992.9120 6706.5251 5448.1465 1234.9492 -45.9342 -1220.2478 0.0000 36828.3818 7252.8217 60197.5545 301.5854 52944.7327 60261.6570 300.2219 PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 TIMING: 65000 CPU: 1344, 0.0201078/step Wall: 1349.66, 0.0201848/step, 2.45021 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 4016.6830 6678.5240 5519.2844 1210.3431 -46.3155 -1246.3163 0.0000 36851.5092 7250.0198 60233.7317 301.4688 52983.7119 60298.4087 301.9641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 3882.1238 6827.7406 5442.5154 1180.4780 -44.2256 -1194.8664 0.0000 36855.1677 7235.2863 60184.2197 300.8562 52948.9334 60250.4912 301.5049 PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 ENERGY: 65200 3974.8655 6757.8457 5461.4137 1223.9250 -44.3106 -1204.1392 0.0000 36838.3291 7234.1683 60242.0975 300.8097 53007.9291 60303.0171 301.9605 PRESSURE: 65300 0 0 0 0 0 0 0 0 0 GPRESSURE: 65300 0 0 0 0 0 0 0 0 0 PRESSAVG: 65300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65300 0 0 0 0 0 0 0 0 0 ENERGY: 65300 3939.3234 6752.4835 5455.8028 1207.5088 -44.1216 -1201.2374 0.0000 36819.4643 7303.4116 60232.6353 303.6890 52929.2237 60296.5134 302.4545 PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 ENERGY: 65400 3942.3006 6672.2820 5450.0594 1227.9035 -42.6924 -1189.0774 0.0000 36813.6877 7309.2421 60183.7055 303.9314 52874.4634 60247.6854 301.8543 PRESSURE: 65500 0 0 0 0 0 0 0 0 0 GPRESSURE: 65500 0 0 0 0 0 0 0 0 0 PRESSAVG: 65500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65500 0 0 0 0 0 0 0 0 0 ENERGY: 65500 3936.5075 6725.2001 5492.2642 1204.7986 -44.3303 -1229.3461 0.0000 36834.6133 7243.1450 60162.8523 301.1830 52919.7073 60223.0318 301.9050 PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 ENERGY: 65600 3941.8447 6697.4408 5430.3768 1207.7662 -44.7407 -1193.8043 0.0000 36834.6415 7215.8031 60089.3280 300.0460 52873.5250 60150.4260 300.0584 PRESSURE: 65700 0 0 0 0 0 0 0 0 0 GPRESSURE: 65700 0 0 0 0 0 0 0 0 0 PRESSAVG: 65700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65700 0 0 0 0 0 0 0 0 0 ENERGY: 65700 3865.1895 6701.6913 5455.3208 1230.8626 -43.4923 -1125.0870 0.0000 36829.7682 7214.3178 60128.5709 299.9843 52914.2531 60189.4010 300.9221 PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 ENERGY: 65800 3953.2710 6718.3307 5453.6377 1169.0145 -42.3826 -1162.9655 0.0000 36842.7462 7244.4622 60176.1143 301.2377 52931.6521 60239.6960 301.5572 PRESSURE: 65900 0 0 0 0 0 0 0 0 0 GPRESSURE: 65900 0 0 0 0 0 0 0 0 0 PRESSAVG: 65900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65900 0 0 0 0 0 0 0 0 0 ENERGY: 65900 3893.7708 6777.5151 5491.0693 1196.6822 -42.5298 -1182.5697 0.0000 36821.2756 7241.6498 60196.8631 301.1208 52955.2133 60261.5152 301.4649 PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 1364.11, 0.0201122/step Wall: 1369.86, 0.0202012/step, 2.44659 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 3943.1744 6726.7277 5488.4531 1165.0810 -41.7901 -1260.4963 0.0000 36837.5643 7246.0611 60104.7752 301.3042 52858.7141 60170.0848 301.5974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 3945.6383 6736.1752 5469.2447 1209.4112 -40.5769 -1168.8369 0.0000 36792.7843 7243.3230 60187.1631 301.1904 52943.8401 60251.6077 300.4359 PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 ENERGY: 66200 3945.4371 6743.6262 5498.3909 1223.7676 -43.2891 -1245.3097 0.0000 36829.6634 7215.3571 60167.6435 300.0275 52952.2864 60232.3240 301.6653 PRESSURE: 66300 0 0 0 0 0 0 0 0 0 GPRESSURE: 66300 0 0 0 0 0 0 0 0 0 PRESSAVG: 66300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66300 0 0 0 0 0 0 0 0 0 ENERGY: 66300 3881.9248 6732.9279 5515.3832 1208.0858 -42.1399 -1244.4484 0.0000 36842.2873 7268.1297 60162.1503 302.2219 52894.0207 60225.5030 300.7894 PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 ENERGY: 66400 3965.0389 6677.0792 5481.0130 1236.5120 -41.6593 -1158.8543 0.0000 36825.4693 7167.8750 60152.4738 298.0531 52984.5988 60222.6843 301.5671 PRESSURE: 66500 0 0 0 0 0 0 0 0 0 GPRESSURE: 66500 0 0 0 0 0 0 0 0 0 PRESSAVG: 66500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66500 0 0 0 0 0 0 0 0 0 ENERGY: 66500 3983.8952 6674.3204 5470.4245 1183.8312 -42.6490 -1139.8410 0.0000 36825.7814 7268.4093 60224.1722 302.2335 52955.7629 60286.3497 302.6605 PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 ENERGY: 66600 4003.8119 6813.3752 5480.2694 1191.7128 -42.8172 -1192.2973 0.0000 36808.2702 7274.8096 60337.1347 302.4996 53062.3251 60399.6313 302.4639 PRESSURE: 66700 0 0 0 0 0 0 0 0 0 GPRESSURE: 66700 0 0 0 0 0 0 0 0 0 PRESSAVG: 66700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66700 0 0 0 0 0 0 0 0 0 ENERGY: 66700 3894.9967 6678.2412 5470.6705 1292.4519 -40.9195 -1178.1103 0.0000 36807.2502 7266.9468 60191.5273 302.1727 52924.5805 60257.2986 303.0386 PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 ENERGY: 66800 3959.5741 6696.8278 5473.4107 1245.6874 -42.9218 -1247.0941 0.0000 36786.3007 7241.9116 60113.6964 301.1317 52871.7848 60182.2172 299.9017 PRESSURE: 66900 0 0 0 0 0 0 0 0 0 GPRESSURE: 66900 0 0 0 0 0 0 0 0 0 PRESSAVG: 66900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66900 0 0 0 0 0 0 0 0 0 ENERGY: 66900 3910.1767 6700.1651 5434.5005 1250.9736 -44.5116 -1161.1788 0.0000 36772.7347 7278.0651 60140.9254 302.6350 52862.8603 60211.1561 301.4986 PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 1384.19, 0.0200783/step Wall: 1390.02, 0.0201654/step, 2.43666 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 3929.1545 6611.2051 5463.6837 1218.0056 -43.6845 -1159.0539 0.0000 36787.6274 7271.5763 60078.5143 302.3652 52806.9380 60145.9098 300.2218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 3937.9313 6694.9379 5518.1102 1260.2792 -43.3043 -1271.4755 0.0000 36803.5618 7257.7917 60157.8323 301.7920 52900.0407 60223.7956 300.1838 PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 ENERGY: 67200 3888.4924 6772.3148 5520.1436 1201.4246 -44.3087 -1210.4915 0.0000 36815.4683 7167.1725 60110.2160 298.0239 52943.0435 60169.4624 299.3937 PRESSURE: 67300 0 0 0 0 0 0 0 0 0 GPRESSURE: 67300 0 0 0 0 0 0 0 0 0 PRESSAVG: 67300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67300 0 0 0 0 0 0 0 0 0 ENERGY: 67300 3932.9522 6620.6326 5492.1925 1219.2027 -43.6482 -1191.0791 0.0000 36828.5220 7227.6529 60086.4277 300.5388 52858.7747 60148.5505 300.9629 PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 ENERGY: 67400 3946.3196 6745.7432 5484.9915 1194.1811 -45.0403 -1231.3340 0.0000 36847.9079 7166.6219 60109.3909 298.0010 52942.7690 60171.6047 299.5781 PRESSURE: 67500 0 0 0 0 0 0 0 0 0 GPRESSURE: 67500 0 0 0 0 0 0 0 0 0 PRESSAVG: 67500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67500 0 0 0 0 0 0 0 0 0 ENERGY: 67500 3909.0334 6628.0068 5531.0635 1212.0209 -44.1921 -1196.5175 0.0000 36853.7030 7255.5996 60148.7175 301.7009 52893.1180 60212.3270 299.1869 PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 ENERGY: 67600 3959.5419 6503.0573 5487.6303 1294.5619 -44.1556 -1218.8050 0.0000 36850.4831 7206.1104 60038.4244 299.6430 52832.3139 60107.5207 298.6153 PRESSURE: 67700 0 0 0 0 0 0 0 0 0 GPRESSURE: 67700 0 0 0 0 0 0 0 0 0 PRESSAVG: 67700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67700 0 0 0 0 0 0 0 0 0 ENERGY: 67700 3984.5452 6584.1699 5520.3450 1209.9889 -43.0641 -1293.9918 0.0000 36859.5550 7235.6185 60057.1666 300.8700 52821.5482 60123.8813 297.9023 PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 ENERGY: 67800 3926.0378 6600.5808 5474.6841 1220.7478 -44.5314 -1197.3232 0.0000 36822.4733 7243.6533 60046.3224 301.2041 52802.6691 60116.0732 298.4029 PRESSURE: 67900 0 0 0 0 0 0 0 0 0 GPRESSURE: 67900 0 0 0 0 0 0 0 0 0 PRESSAVG: 67900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67900 0 0 0 0 0 0 0 0 0 ENERGY: 67900 3936.2300 6717.1857 5445.7883 1230.1711 -43.8088 -1195.4100 0.0000 36820.0503 7146.8957 60057.1022 297.1808 52910.2066 60117.2901 297.9978 PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 TIMING: 68000 CPU: 1404.33, 0.0201413/step Wall: 1410.24, 0.0202142/step, 2.43693 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 3960.4305 6599.9886 5404.3051 1243.6905 -44.1653 -1172.1565 0.0000 36847.7530 7267.0070 60106.8529 302.1752 52839.8459 60172.2655 298.1915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 4045.7730 6676.7728 5465.3770 1172.6055 -45.1519 -1253.9890 0.0000 36827.5104 7222.4968 60111.3945 300.3244 52888.8977 60168.0991 299.8839 PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 ENERGY: 68200 3952.5408 6694.4629 5490.3523 1253.8437 -45.0097 -1212.8674 0.0000 36829.3122 7180.8849 60143.5196 298.5941 52962.6347 60203.0888 300.3711 LDB: ============= START OF LOAD BALANCING ============== 1416.44 LDB: ============== END OF LOAD BALANCING =============== 1416.44 LDB: =============== DONE WITH MIGRATION ================ 1416.44 PRESSURE: 68300 0 0 0 0 0 0 0 0 0 GPRESSURE: 68300 0 0 0 0 0 0 0 0 0 PRESSAVG: 68300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68300 0 0 0 0 0 0 0 0 0 ENERGY: 68300 3971.4515 6654.1848 5493.8221 1188.1738 -43.9337 -1216.7147 0.0000 36820.1247 7218.5740 60085.6826 300.1613 52867.1086 60150.8428 299.3022 LDB: ============= START OF LOAD BALANCING ============== 1418.48 LDB: ============== END OF LOAD BALANCING =============== 1418.48 LDB: =============== DONE WITH MIGRATION ================ 1418.48 PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 ENERGY: 68400 3961.8264 6702.8383 5514.4337 1208.1545 -42.4393 -1283.0257 0.0000 36812.9367 7281.3094 60156.0341 302.7699 52874.7246 60225.9615 300.5349 PRESSURE: 68500 0 0 0 0 0 0 0 0 0 GPRESSURE: 68500 0 0 0 0 0 0 0 0 0 PRESSAVG: 68500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68500 0 0 0 0 0 0 0 0 0 ENERGY: 68500 3970.4672 6641.3738 5455.7981 1282.6627 -44.1144 -1193.9153 0.0000 36787.3672 7234.4769 60134.1162 300.8225 52899.6393 60202.5818 300.0781 PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 ENERGY: 68600 3959.0741 6681.3090 5482.9043 1224.8325 -43.7356 -1182.8506 0.0000 36780.4950 7252.6438 60154.6725 301.5780 52902.0287 60222.5228 300.7867 PRESSURE: 68700 0 0 0 0 0 0 0 0 0 GPRESSURE: 68700 0 0 0 0 0 0 0 0 0 PRESSAVG: 68700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68700 0 0 0 0 0 0 0 0 0 ENERGY: 68700 3869.6818 6729.5571 5495.7405 1249.9304 -42.8559 -1172.0303 0.0000 36764.7478 7330.0539 60224.8252 304.7968 52894.7714 60291.2359 301.8478 PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 ENERGY: 68800 3973.0694 6710.4041 5508.1221 1211.5575 -44.1364 -1171.5334 0.0000 36807.6287 7202.2122 60197.3243 299.4809 52995.1120 60259.9193 301.6543 PRESSURE: 68900 0 0 0 0 0 0 0 0 0 GPRESSURE: 68900 0 0 0 0 0 0 0 0 0 PRESSAVG: 68900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68900 0 0 0 0 0 0 0 0 0 ENERGY: 68900 3916.6195 6690.0608 5440.0065 1212.1823 -42.9629 -1152.0472 0.0000 36815.0166 7223.0268 60101.9025 300.3464 52878.8758 60162.0409 300.5040 PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 1424.46, 0.0201336/step Wall: 1430.44, 0.0202082/step, 2.4306 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 3828.3544 6757.8361 5504.5993 1252.4390 -42.8473 -1160.0550 0.0000 36805.5149 7222.1493 60167.9909 300.3099 52945.8416 60231.2737 299.8278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 3904.7775 6689.7254 5456.4725 1220.2728 -43.8019 -1130.6251 0.0000 36825.1716 7256.1209 60178.1138 301.7225 52921.9928 60243.0704 301.4114 PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 ENERGY: 69200 3933.4980 6784.8317 5529.5724 1240.5364 -44.6304 -1270.2583 0.0000 36828.3790 7245.1198 60247.0486 301.2651 53001.9288 60314.0351 302.1071 PRESSURE: 69300 0 0 0 0 0 0 0 0 0 GPRESSURE: 69300 0 0 0 0 0 0 0 0 0 PRESSAVG: 69300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69300 0 0 0 0 0 0 0 0 0 ENERGY: 69300 3958.4113 6719.9077 5533.6169 1215.0382 -46.1042 -1166.3073 0.0000 36811.7756 7134.3513 60160.6896 296.6591 53026.3383 60223.6571 302.4532 PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 ENERGY: 69400 3998.8800 6677.8982 5466.8249 1219.4124 -43.3377 -1197.3503 0.0000 36811.7391 7193.2789 60127.3457 299.1095 52934.0667 60189.9073 301.3503 PRESSURE: 69500 0 0 0 0 0 0 0 0 0 GPRESSURE: 69500 0 0 0 0 0 0 0 0 0 PRESSAVG: 69500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69500 0 0 0 0 0 0 0 0 0 ENERGY: 69500 3927.6305 6737.9630 5524.9813 1226.5857 -43.7644 -1177.7081 0.0000 36820.7608 7160.0184 60176.4674 297.7264 53016.4489 60239.7607 300.4941 PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 ENERGY: 69600 4005.2183 6741.5813 5507.0304 1217.2618 -44.8241 -1247.5180 0.0000 36847.7864 7095.5492 60122.0853 295.0457 53026.5361 60183.5523 301.0283 PRESSURE: 69700 0 0 0 0 0 0 0 0 0 GPRESSURE: 69700 0 0 0 0 0 0 0 0 0 PRESSAVG: 69700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69700 0 0 0 0 0 0 0 0 0 ENERGY: 69700 3938.9914 6677.5118 5461.1851 1213.8201 -44.0459 -1211.6291 0.0000 36844.3665 7212.0975 60092.2973 299.8920 52880.1999 60162.5879 299.0150 PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 ENERGY: 69800 3990.9655 6688.0546 5482.9192 1158.5478 -43.2141 -1212.3211 0.0000 36800.2557 7172.0469 60037.2545 298.2266 52865.2076 60099.9388 299.0841 PRESSURE: 69900 0 0 0 0 0 0 0 0 0 GPRESSURE: 69900 0 0 0 0 0 0 0 0 0 PRESSAVG: 69900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69900 0 0 0 0 0 0 0 0 0 ENERGY: 69900 3892.0520 6812.4800 5469.7614 1228.1672 -44.7974 -1198.9526 0.0000 36795.5912 7109.7222 60064.0239 295.6350 52954.3017 60133.7153 298.7833 PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 1445.23, 0.0207663/step Wall: 1451.32, 0.0208714/step, 2.50457 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 3956.2668 6677.7971 5494.6178 1202.1164 -44.9690 -1189.9763 0.0000 36818.3439 7214.6288 60128.8254 299.9972 52914.1966 60192.0877 298.8889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 3947.2671 6617.5595 5461.8689 1274.1923 -45.0869 -1214.8404 0.0000 36798.8166 7304.7892 60144.5663 303.7463 52839.7772 60205.4341 301.1762 PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 ENERGY: 70200 3850.3466 6801.4995 5533.6592 1188.5051 -43.6186 -1120.3766 0.0000 36806.6037 7189.2293 60205.8482 298.9411 53016.6189 60265.1752 300.4791 PRESSURE: 70300 0 0 0 0 0 0 0 0 0 GPRESSURE: 70300 0 0 0 0 0 0 0 0 0 PRESSAVG: 70300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70300 0 0 0 0 0 0 0 0 0 ENERGY: 70300 3958.0925 6712.5532 5488.7440 1225.9206 -44.3935 -1228.9319 0.0000 36832.9248 7279.6249 60224.5345 302.6999 52944.9096 60286.3645 302.3350 PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 ENERGY: 70400 3909.5377 6719.7830 5476.9045 1212.6385 -46.3302 -1197.5144 0.0000 36825.9372 7286.1085 60187.0649 302.9695 52900.9564 60253.8908 301.8124 PRESSURE: 70500 0 0 0 0 0 0 0 0 0 GPRESSURE: 70500 0 0 0 0 0 0 0 0 0 PRESSAVG: 70500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70500 0 0 0 0 0 0 0 0 0 ENERGY: 70500 3955.4649 6646.4544 5480.7762 1224.1651 -44.3993 -1207.8413 0.0000 36812.6752 7260.1119 60127.4072 301.8885 52867.2953 60189.4426 300.6989 PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 ENERGY: 70600 3940.5592 6807.3313 5500.1421 1187.5562 -44.2105 -1240.6482 0.0000 36821.5145 7172.7125 60144.9571 298.2543 52972.2446 60209.3533 300.4588 PRESSURE: 70700 0 0 0 0 0 0 0 0 0 GPRESSURE: 70700 0 0 0 0 0 0 0 0 0 PRESSAVG: 70700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70700 0 0 0 0 0 0 0 0 0 ENERGY: 70700 3916.9596 6828.6660 5471.3250 1213.2901 -44.8187 -1175.6925 0.0000 36808.4611 7309.8159 60328.0065 303.9553 53018.1907 60389.6221 301.3154 PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 ENERGY: 70800 3895.1001 6675.5049 5527.7779 1242.8113 -44.7373 -1082.4511 0.0000 36798.9695 7274.0981 60287.0735 302.4701 53012.9754 60348.2154 303.6537 PRESSURE: 70900 0 0 0 0 0 0 0 0 0 GPRESSURE: 70900 0 0 0 0 0 0 0 0 0 PRESSAVG: 70900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70900 0 0 0 0 0 0 0 0 0 ENERGY: 70900 4049.2456 6646.3013 5509.5014 1209.5799 -45.7971 -1177.7358 0.0000 36832.5567 7384.5960 60408.2480 307.0648 53023.6520 60476.3633 304.2300 PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 TIMING: 71000 CPU: 1465.39, 0.0201628/step Wall: 1471.56, 0.02024/step, 2.42318 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 3953.4144 6752.7239 5491.5185 1218.2775 -45.5208 -1222.2178 0.0000 36835.1417 7332.1861 60315.5236 304.8855 52983.3374 60386.9044 306.4383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 3884.5725 6701.8987 5513.1062 1183.4874 -44.3151 -1120.9382 0.0000 36811.2572 7378.8667 60307.9354 306.8265 52929.0687 60368.3586 303.2637 PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 ENERGY: 71200 3922.3613 6673.9866 5511.5262 1224.9593 -45.2657 -1216.2418 0.0000 36834.8667 7252.1285 60158.3212 301.5565 52906.1927 60224.2946 303.5733 PRESSURE: 71300 0 0 0 0 0 0 0 0 0 GPRESSURE: 71300 0 0 0 0 0 0 0 0 0 PRESSAVG: 71300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71300 0 0 0 0 0 0 0 0 0 ENERGY: 71300 3941.5408 6656.7841 5426.3534 1229.7411 -47.1087 -1073.2321 0.0000 36826.3506 7208.1336 60168.5629 299.7271 52960.4293 60226.2018 300.4534 PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 ENERGY: 71400 3879.4471 6733.0361 5485.1324 1196.7116 -47.1395 -1184.2887 0.0000 36838.3725 7215.5055 60116.7770 300.0337 52901.2715 60183.9401 299.4721 PRESSURE: 71500 0 0 0 0 0 0 0 0 0 GPRESSURE: 71500 0 0 0 0 0 0 0 0 0 PRESSAVG: 71500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71500 0 0 0 0 0 0 0 0 0 ENERGY: 71500 3899.5440 6659.9015 5460.3975 1215.5616 -46.0700 -1171.5584 0.0000 36834.4350 7274.9239 60127.1351 302.5044 52852.2112 60200.0794 300.2431 PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 ENERGY: 71600 3860.3654 6745.5807 5483.8490 1226.5933 -47.2100 -1279.2386 0.0000 36868.5068 7249.6131 60108.0598 301.4519 52858.4467 60177.7495 300.8083 PRESSURE: 71700 0 0 0 0 0 0 0 0 0 GPRESSURE: 71700 0 0 0 0 0 0 0 0 0 PRESSAVG: 71700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71700 0 0 0 0 0 0 0 0 0 ENERGY: 71700 3943.0024 6570.1339 5481.1143 1253.1439 -44.3747 -1173.8611 0.0000 36851.8680 7297.1241 60178.1509 303.4275 52881.0268 60240.1380 299.6907 PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 ENERGY: 71800 4014.9567 6812.0333 5486.6913 1169.8384 -45.5584 -1200.8393 0.0000 36872.6691 7157.8815 60267.6725 297.6376 53109.7910 60326.1184 302.1224 PRESSURE: 71900 0 0 0 0 0 0 0 0 0 GPRESSURE: 71900 0 0 0 0 0 0 0 0 0 PRESSAVG: 71900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71900 0 0 0 0 0 0 0 0 0 ENERGY: 71900 3891.4351 6726.5675 5461.8233 1215.0606 -45.1679 -1216.2678 0.0000 36878.1600 7229.9912 60141.6020 300.6360 52911.6108 60204.9109 300.7542 PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 1485.61, 0.0202229/step Wall: 1491.85, 0.0202979/step, 2.42447 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 3919.8190 6811.7143 5456.1032 1233.6283 -45.6518 -1258.1984 0.0000 36839.8595 7234.1975 60191.4715 300.8109 52957.2740 60246.1942 301.1206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 3922.7823 6631.9759 5444.6323 1200.8749 -44.2947 -1172.8536 0.0000 36827.2569 7307.7907 60118.1648 303.8711 52810.3741 60183.1254 300.8814 PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 ENERGY: 72200 3911.4591 6616.1430 5486.9588 1242.3774 -42.7748 -1117.9919 0.0000 36813.0745 7204.6116 60113.8577 299.5807 52909.2461 60173.8200 299.9252 LDB: ============= START OF LOAD BALANCING ============== 1498.05 LDB: ============== END OF LOAD BALANCING =============== 1498.05 LDB: =============== DONE WITH MIGRATION ================ 1498.05 PRESSURE: 72300 0 0 0 0 0 0 0 0 0 GPRESSURE: 72300 0 0 0 0 0 0 0 0 0 PRESSAVG: 72300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72300 0 0 0 0 0 0 0 0 0 ENERGY: 72300 3923.4651 6759.8618 5448.6586 1227.6000 -45.2566 -1239.5060 0.0000 36823.4242 7136.8891 60035.1363 296.7647 52898.2471 60096.3056 299.6248 LDB: ============= START OF LOAD BALANCING ============== 1500.08 LDB: ============== END OF LOAD BALANCING =============== 1500.08 LDB: =============== DONE WITH MIGRATION ================ 1500.08 PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 ENERGY: 72400 3872.3081 6562.2879 5465.4191 1239.4623 -46.5366 -1151.2264 0.0000 36798.4082 7165.3351 59905.4578 297.9475 52740.1227 59969.2574 298.3332 PRESSURE: 72500 0 0 0 0 0 0 0 0 0 GPRESSURE: 72500 0 0 0 0 0 0 0 0 0 PRESSAVG: 72500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72500 0 0 0 0 0 0 0 0 0 ENERGY: 72500 3903.3749 6675.7271 5506.3534 1218.2801 -44.2475 -1210.1747 0.0000 36828.1276 7144.0078 60021.4488 297.0607 52877.4410 60086.3224 297.3219 PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 ENERGY: 72600 3884.8183 6771.3802 5481.9836 1159.7550 -43.9998 -1160.7477 0.0000 36817.5566 7150.1087 60060.8550 297.3144 52910.7462 60123.9347 299.6541 PRESSURE: 72700 0 0 0 0 0 0 0 0 0 GPRESSURE: 72700 0 0 0 0 0 0 0 0 0 PRESSAVG: 72700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72700 0 0 0 0 0 0 0 0 0 ENERGY: 72700 3927.2141 6656.7892 5467.1726 1190.3246 -43.8498 -1153.4694 0.0000 36818.6032 7146.4005 60009.1851 297.1602 52862.7846 60065.3926 298.9457 PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 ENERGY: 72800 3907.2823 6676.5232 5435.4637 1268.5390 -43.9655 -1198.9739 0.0000 36837.5459 7181.2860 60063.7008 298.6108 52882.4147 60124.9281 298.7152 PRESSURE: 72900 0 0 0 0 0 0 0 0 0 GPRESSURE: 72900 0 0 0 0 0 0 0 0 0 PRESSAVG: 72900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72900 0 0 0 0 0 0 0 0 0 ENERGY: 72900 4072.9999 6675.0622 5455.8794 1234.7426 -44.8216 -1300.7944 0.0000 36875.0869 7109.5741 60077.7290 295.6289 52968.1549 60142.8798 298.6802 PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 1505.74, 0.0201222/step Wall: 1512.07, 0.0202157/step, 2.40904 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 3901.3169 6716.5433 5467.7927 1215.0055 -44.9989 -1240.5104 0.0000 36850.6962 7294.0557 60159.9009 303.2999 52865.8452 60228.6594 300.7041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 3976.1768 6794.8643 5392.5530 1201.1627 -44.7545 -1193.6795 0.0000 36820.1460 7145.0788 60091.5476 297.1052 52946.4687 60156.9142 300.3720 PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 ENERGY: 73200 3898.2571 6719.0913 5422.2553 1211.4860 -44.7680 -1174.0000 0.0000 36806.8322 7248.6236 60087.7777 301.4108 52839.1541 60157.4138 299.2080 PRESSURE: 73300 0 0 0 0 0 0 0 0 0 GPRESSURE: 73300 0 0 0 0 0 0 0 0 0 PRESSAVG: 73300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73300 0 0 0 0 0 0 0 0 0 ENERGY: 73300 3902.0729 6675.5716 5375.2179 1232.8439 -44.4342 -1155.6392 0.0000 36852.9956 7290.3643 60128.9928 303.1464 52838.6285 60192.3301 299.7306 PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 ENERGY: 73400 3950.1921 6734.7513 5433.3662 1233.8225 -44.5786 -1203.2597 0.0000 36835.1250 7179.2860 60118.7048 298.5276 52939.4188 60183.8863 299.2144 PRESSURE: 73500 0 0 0 0 0 0 0 0 0 GPRESSURE: 73500 0 0 0 0 0 0 0 0 0 PRESSAVG: 73500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73500 0 0 0 0 0 0 0 0 0 ENERGY: 73500 3933.2854 6741.0467 5407.3520 1203.2376 -43.8345 -1206.3585 0.0000 36842.4947 7274.1099 60151.3333 302.4706 52877.2235 60216.2031 300.2748 PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 ENERGY: 73600 3950.3044 6734.2889 5449.8419 1223.4363 -46.1461 -1239.6847 0.0000 36858.6364 7278.2727 60208.9497 302.6436 52930.6770 60277.5896 301.3839 PRESSURE: 73700 0 0 0 0 0 0 0 0 0 GPRESSURE: 73700 0 0 0 0 0 0 0 0 0 PRESSAVG: 73700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73700 0 0 0 0 0 0 0 0 0 ENERGY: 73700 3871.2280 6848.5449 5435.4765 1181.7227 -46.5268 -1273.8807 0.0000 36847.2533 7219.8680 60083.6859 300.2151 52863.8179 60151.6145 301.0315 PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 ENERGY: 73800 3851.8675 6801.3416 5450.6786 1187.0786 -45.6581 -1258.7257 0.0000 36865.4935 7275.3819 60127.4578 302.5234 52852.0759 60191.7161 299.8894 PRESSURE: 73900 0 0 0 0 0 0 0 0 0 GPRESSURE: 73900 0 0 0 0 0 0 0 0 0 PRESSAVG: 73900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73900 0 0 0 0 0 0 0 0 0 ENERGY: 73900 3870.2926 6728.7047 5463.0561 1218.3217 -44.3139 -1156.4486 0.0000 36831.9986 7184.0581 60095.6693 298.7260 52911.6112 60163.1736 300.4563 PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 TIMING: 74000 CPU: 1525.86, 0.0201256/step Wall: 1532.29, 0.0202189/step, 2.4038 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 4006.9981 6719.1335 5432.3501 1235.0628 -44.7512 -1222.1377 0.0000 36835.1922 7158.2074 60120.0551 297.6511 52961.8477 60186.4320 300.4467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 3924.9294 6766.6593 5458.1823 1203.2705 -43.9061 -1216.5353 0.0000 36840.9026 7235.9334 60169.4360 300.8831 52933.5026 60234.8058 301.5808 PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 ENERGY: 74200 3900.0160 6678.4967 5456.8291 1210.7033 -43.9359 -1215.8658 0.0000 36791.1184 7316.7260 60094.0878 304.2426 52777.3618 60164.2743 300.6321 PRESSURE: 74300 0 0 0 0 0 0 0 0 0 GPRESSURE: 74300 0 0 0 0 0 0 0 0 0 PRESSAVG: 74300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74300 0 0 0 0 0 0 0 0 0 ENERGY: 74300 3969.2409 6789.0713 5464.1150 1231.0945 -44.0832 -1204.1918 0.0000 36782.2246 7193.6383 60181.1097 299.1244 52987.4714 60240.0779 303.2382 PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 ENERGY: 74400 3886.8212 6868.2749 5442.5679 1182.8366 -45.3154 -1261.5889 0.0000 36787.9512 7221.6198 60083.1673 300.2879 52861.5475 60142.2628 300.7789 PRESSURE: 74500 0 0 0 0 0 0 0 0 0 GPRESSURE: 74500 0 0 0 0 0 0 0 0 0 PRESSAVG: 74500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74500 0 0 0 0 0 0 0 0 0 ENERGY: 74500 3911.4973 6721.9143 5411.6131 1212.4325 -43.9748 -1158.4818 0.0000 36774.6459 7147.3083 59976.9547 297.1979 52829.6465 60038.1788 300.1105 PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 ENERGY: 74600 3909.0146 6680.5069 5457.3375 1228.9626 -44.2274 -1210.8363 0.0000 36792.5672 7134.4589 59947.7841 296.6636 52813.3252 60007.9125 297.8832 PRESSURE: 74700 0 0 0 0 0 0 0 0 0 GPRESSURE: 74700 0 0 0 0 0 0 0 0 0 PRESSAVG: 74700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74700 0 0 0 0 0 0 0 0 0 ENERGY: 74700 3869.7714 6663.8070 5475.5612 1244.8108 -45.3433 -1252.9024 0.0000 36820.4062 7177.2528 59953.3636 298.4431 52776.1108 60015.6848 297.4669 PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 ENERGY: 74800 4022.5859 6642.2254 5495.3917 1218.5362 -43.0399 -1237.5461 0.0000 36793.0488 7120.0278 60011.2297 296.0635 52891.2019 60071.2199 298.2780 PRESSURE: 74900 0 0 0 0 0 0 0 0 0 GPRESSURE: 74900 0 0 0 0 0 0 0 0 0 PRESSAVG: 74900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74900 0 0 0 0 0 0 0 0 0 ENERGY: 74900 3907.7632 6688.8993 5500.9033 1231.8845 -41.9079 -1204.0258 0.0000 36787.1059 7166.1371 60036.7594 297.9808 52870.6223 60091.8723 299.4096 PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 1545.94, 0.0200791/step Wall: 1552.44, 0.0201554/step, 2.39065 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 3888.9374 6678.2523 5473.3200 1232.8751 -41.9929 -1203.0544 0.0000 36809.9492 7166.8927 60005.1794 298.0123 52838.2866 60077.1549 298.3921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 3935.9863 6670.6696 5485.5724 1206.2702 -45.7250 -1265.1795 0.0000 36851.8007 7157.1936 59996.5884 297.6090 52839.3947 60062.2293 299.3282 PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 ENERGY: 75200 3869.6704 6681.4673 5464.0227 1234.0248 -46.1794 -1217.3453 0.0000 36809.7694 7228.3715 60023.8014 300.5687 52795.4299 60095.9660 298.3817 PRESSURE: 75300 0 0 0 0 0 0 0 0 0 GPRESSURE: 75300 0 0 0 0 0 0 0 0 0 PRESSAVG: 75300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75300 0 0 0 0 0 0 0 0 0 ENERGY: 75300 3910.9386 6638.2477 5434.9593 1257.9906 -44.6244 -1182.3981 0.0000 36779.4833 7225.7209 60020.3178 300.4585 52794.5968 60084.6099 298.5404 PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 ENERGY: 75400 3962.2377 6680.3306 5503.7833 1262.4956 -44.8086 -1241.4277 0.0000 36792.7470 7138.3443 60053.7022 296.8252 52915.3579 60113.3694 299.6683 PRESSURE: 75500 0 0 0 0 0 0 0 0 0 GPRESSURE: 75500 0 0 0 0 0 0 0 0 0 PRESSAVG: 75500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75500 0 0 0 0 0 0 0 0 0 ENERGY: 75500 3945.7999 6633.4173 5475.4056 1222.8321 -45.7757 -1231.4595 0.0000 36813.7773 7179.3962 59993.3932 298.5322 52813.9969 60060.1944 299.3757 PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 ENERGY: 75600 3886.7284 6705.6307 5452.3464 1214.8853 -45.3007 -1142.3590 0.0000 36792.7892 7133.0562 59997.7765 296.6053 52864.7203 60060.1269 298.9502 PRESSURE: 75700 0 0 0 0 0 0 0 0 0 GPRESSURE: 75700 0 0 0 0 0 0 0 0 0 PRESSAVG: 75700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75700 0 0 0 0 0 0 0 0 0 ENERGY: 75700 3879.8073 6628.0127 5501.6882 1228.5554 -44.2368 -1183.4784 0.0000 36780.5389 7222.7838 60013.6711 300.3363 52790.8872 60083.5001 299.2635 PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 ENERGY: 75800 3959.9595 6755.5986 5450.4410 1165.0394 -44.3854 -1255.2435 0.0000 36812.0221 7212.6808 60056.1125 299.9162 52843.4317 60122.5559 298.8202 PRESSURE: 75900 0 0 0 0 0 0 0 0 0 GPRESSURE: 75900 0 0 0 0 0 0 0 0 0 PRESSAVG: 75900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75900 0 0 0 0 0 0 0 0 0 ENERGY: 75900 3946.7083 6695.1945 5517.3069 1242.9743 -43.9604 -1244.6541 0.0000 36799.0120 7195.4497 60108.0312 299.1997 52912.5815 60171.2313 300.2966 PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 1566.1, 0.0201595/step Wall: 1572.68, 0.0202359/step, 2.39458 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 3894.3309 6697.8453 5498.9248 1214.4055 -41.5847 -1249.3354 0.0000 36792.2599 7234.2454 60041.0917 300.8129 52806.8464 60104.6304 299.7930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 3937.1582 6785.4837 5535.8983 1209.5285 -41.6980 -1206.8662 0.0000 36758.3314 7225.1730 60203.0087 300.4357 52977.8357 60263.3646 300.7339 PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 ENERGY: 76200 3934.7874 6692.5517 5518.9766 1235.4778 -42.9892 -1241.3651 0.0000 36770.2780 7270.6090 60138.3261 302.3250 52867.7172 60208.9572 300.7878 LDB: ============= START OF LOAD BALANCING ============== 1578.89 LDB: ============== END OF LOAD BALANCING =============== 1578.89 LDB: =============== DONE WITH MIGRATION ================ 1578.89 PRESSURE: 76300 0 0 0 0 0 0 0 0 0 GPRESSURE: 76300 0 0 0 0 0 0 0 0 0 PRESSAVG: 76300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76300 0 0 0 0 0 0 0 0 0 ENERGY: 76300 3932.6030 6698.6741 5430.7103 1206.8153 -43.6033 -1163.8393 0.0000 36794.1027 7245.8511 60101.3139 301.2955 52855.4628 60166.3346 300.3121 LDB: ============= START OF LOAD BALANCING ============== 1580.93 LDB: ============== END OF LOAD BALANCING =============== 1580.93 LDB: =============== DONE WITH MIGRATION ================ 1580.93 PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 ENERGY: 76400 3999.6950 6695.3293 5451.1958 1198.8273 -43.3442 -1248.6686 0.0000 36778.5222 7375.0851 60206.6419 306.6693 52831.5568 60271.2583 301.4118 PRESSURE: 76500 0 0 0 0 0 0 0 0 0 GPRESSURE: 76500 0 0 0 0 0 0 0 0 0 PRESSAVG: 76500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76500 0 0 0 0 0 0 0 0 0 ENERGY: 76500 4038.6525 6786.6231 5463.5412 1197.3656 -44.2167 -1182.3553 0.0000 36797.8353 7224.4884 60281.9341 300.4072 53057.4457 60345.3639 303.6199 PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 ENERGY: 76600 3994.3004 6778.3504 5487.4963 1209.3900 -45.6562 -1165.3776 0.0000 36801.0940 7178.8827 60238.4800 298.5108 53059.5973 60297.6524 304.0747 PRESSURE: 76700 0 0 0 0 0 0 0 0 0 GPRESSURE: 76700 0 0 0 0 0 0 0 0 0 PRESSAVG: 76700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76700 0 0 0 0 0 0 0 0 0 ENERGY: 76700 3938.9348 6716.7895 5461.5980 1206.2976 -44.3874 -1265.5539 0.0000 36787.5460 7282.1973 60083.4218 302.8068 52801.2246 60145.8215 301.3671 PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 ENERGY: 76800 3921.7653 6789.3563 5501.8864 1218.5167 -42.6289 -1268.6060 0.0000 36785.3302 7226.7441 60132.3641 300.5010 52905.6200 60198.8848 300.9731 PRESSURE: 76900 0 0 0 0 0 0 0 0 0 GPRESSURE: 76900 0 0 0 0 0 0 0 0 0 PRESSAVG: 76900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76900 0 0 0 0 0 0 0 0 0 ENERGY: 76900 3920.9829 6718.9244 5503.8804 1236.5959 -42.9880 -1209.3264 0.0000 36768.7231 7192.3384 60089.1307 299.0703 52896.7923 60156.4085 299.5731 PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 TIMING: 77000 CPU: 1586.32, 0.0202171/step Wall: 1592.99, 0.0203058/step, 2.39721 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 3893.5146 6752.2952 5467.3735 1174.4055 -44.6003 -1166.6928 0.0000 36770.0049 7207.3973 60053.6980 299.6965 52846.3007 60121.4566 300.7206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 3936.9358 6705.5607 5457.0557 1247.4734 -42.6418 -1228.2248 0.0000 36782.7973 7186.0302 60044.9866 298.8080 52858.9564 60111.8366 299.5806 PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 ENERGY: 77200 3912.0896 6687.5089 5536.1802 1210.3037 -43.4980 -1220.5179 0.0000 36785.7080 7257.7099 60125.4845 301.7886 52867.7746 60190.0101 299.8289 PRESSURE: 77300 0 0 0 0 0 0 0 0 0 GPRESSURE: 77300 0 0 0 0 0 0 0 0 0 PRESSAVG: 77300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77300 0 0 0 0 0 0 0 0 0 ENERGY: 77300 3907.6562 6608.2804 5534.4022 1210.2746 -43.1911 -1110.7346 0.0000 36773.9658 7189.0156 60069.6690 298.9322 52880.6533 60132.2243 299.6879 PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 ENERGY: 77400 3910.3390 6766.3567 5526.0768 1193.4999 -42.9692 -1186.5990 0.0000 36772.2346 7149.1064 60088.0452 297.2727 52938.9388 60149.5090 299.4997 PRESSURE: 77500 0 0 0 0 0 0 0 0 0 GPRESSURE: 77500 0 0 0 0 0 0 0 0 0 PRESSAVG: 77500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77500 0 0 0 0 0 0 0 0 0 ENERGY: 77500 3882.2355 6631.0515 5476.5157 1221.6182 -43.3638 -1159.2011 0.0000 36784.3256 7259.3345 60052.5162 301.8562 52793.1817 60120.3422 300.1230 PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 ENERGY: 77600 3870.5872 6761.6194 5446.6261 1257.7363 -44.3742 -1203.0466 0.0000 36795.4128 7150.3530 60034.9139 297.3245 52884.5610 60102.0700 298.6992 PRESSURE: 77700 0 0 0 0 0 0 0 0 0 GPRESSURE: 77700 0 0 0 0 0 0 0 0 0 PRESSAVG: 77700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77700 0 0 0 0 0 0 0 0 0 ENERGY: 77700 3985.9810 6755.8741 5512.0303 1168.1847 -43.5364 -1293.0206 0.0000 36781.0804 7126.1846 59992.7780 296.3195 52866.5934 60059.6661 299.6033 PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 ENERGY: 77800 3906.9733 6688.0299 5452.7830 1264.9624 -43.5749 -1246.0751 0.0000 36780.6058 7196.3167 60000.0210 299.2358 52803.7043 60067.8287 298.6100 PRESSURE: 77900 0 0 0 0 0 0 0 0 0 GPRESSURE: 77900 0 0 0 0 0 0 0 0 0 PRESSAVG: 77900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77900 0 0 0 0 0 0 0 0 0 ENERGY: 77900 3890.7608 6676.1411 5489.3356 1226.4768 -44.4582 -1206.0320 0.0000 36774.0532 7193.7475 60000.0247 299.1289 52806.2773 60067.6809 298.8696 PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 1606.5, 0.02018/step Wall: 1613.25, 0.0202693/step, 2.38727 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 3898.2254 6602.1785 5499.8546 1259.0687 -43.3539 -1153.1245 0.0000 36778.2746 7151.5031 59992.6264 297.3723 52841.1234 60053.9592 297.5312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 3863.3495 6816.4166 5436.3054 1258.9114 -43.8097 -1227.4657 0.0000 36807.7227 7064.8343 59976.2646 293.7685 52911.4303 60038.3171 297.6992 PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 ENERGY: 78200 3916.8435 6668.3958 5434.1034 1186.2210 -44.3270 -1245.3975 0.0000 36829.9916 7157.5210 59903.3517 297.6226 52745.8307 59970.7395 296.7859 PRESSURE: 78300 0 0 0 0 0 0 0 0 0 GPRESSURE: 78300 0 0 0 0 0 0 0 0 0 PRESSAVG: 78300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78300 0 0 0 0 0 0 0 0 0 ENERGY: 78300 3924.5411 6648.5187 5495.9139 1223.0410 -42.3122 -1290.3920 0.0000 36833.0963 7126.6795 59919.0864 296.3401 52792.4069 59979.9525 296.0336 PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 ENERGY: 78400 3913.9406 6658.1523 5447.2815 1243.0299 -40.1940 -1181.6653 0.0000 36811.0543 7141.8944 59993.4937 296.9728 52851.5993 60054.1874 297.6047 PRESSURE: 78500 0 0 0 0 0 0 0 0 0 GPRESSURE: 78500 0 0 0 0 0 0 0 0 0 PRESSAVG: 78500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78500 0 0 0 0 0 0 0 0 0 ENERGY: 78500 3992.7117 6644.3082 5469.0680 1233.5754 -42.3558 -1233.8150 0.0000 36833.1586 7095.4929 59992.1440 295.0433 52896.6511 60058.5623 298.5911 PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 ENERGY: 78600 3933.6379 6630.4351 5505.4844 1273.5283 -43.3393 -1249.5322 0.0000 36858.3372 7132.5533 60041.1049 296.5844 52908.5515 60102.9292 298.0985 PRESSURE: 78700 0 0 0 0 0 0 0 0 0 GPRESSURE: 78700 0 0 0 0 0 0 0 0 0 PRESSAVG: 78700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78700 0 0 0 0 0 0 0 0 0 ENERGY: 78700 3972.4106 6583.6286 5451.6371 1228.4214 -41.5284 -1276.0221 0.0000 36869.1877 7244.2973 60032.0323 301.2309 52787.7350 60098.2043 298.4907 PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 ENERGY: 78800 3986.7260 6755.8403 5443.5685 1223.5599 -42.3253 -1193.9905 0.0000 36816.1045 7079.0349 60068.5184 294.3590 52989.4835 60131.1188 297.7025 PRESSURE: 78900 0 0 0 0 0 0 0 0 0 GPRESSURE: 78900 0 0 0 0 0 0 0 0 0 PRESSAVG: 78900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78900 0 0 0 0 0 0 0 0 0 ENERGY: 78900 3866.3056 6589.4585 5473.4173 1282.1233 -41.1851 -1166.4514 0.0000 36836.1283 7261.6569 60101.4534 301.9527 52839.7965 60168.5568 299.3250 PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 1626.59, 0.0200929/step Wall: 1633.42, 0.0201689/step, 2.36984 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 3882.7902 6722.2300 5489.7903 1266.1152 -39.4752 -1243.0243 0.0000 36834.2476 7140.9678 60053.6416 296.9343 52912.6739 60111.2973 299.2268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 3945.6323 6656.2374 5460.4387 1220.0474 -39.8432 -1211.3685 0.0000 36792.7483 7173.4851 59997.3776 298.2864 52823.8925 60063.4573 298.4509 PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 ENERGY: 79200 3886.0621 6725.9684 5521.0370 1206.0038 -37.2226 -1254.2652 0.0000 36813.4169 7203.4169 60064.4172 299.5310 52861.0003 60129.9154 299.5445 PRESSURE: 79300 0 0 0 0 0 0 0 0 0 GPRESSURE: 79300 0 0 0 0 0 0 0 0 0 PRESSAVG: 79300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79300 0 0 0 0 0 0 0 0 0 ENERGY: 79300 3934.2234 6666.5706 5427.9620 1252.0360 -37.5316 -1225.1862 0.0000 36798.4254 7212.1768 60028.6763 299.8953 52816.4995 60099.8632 298.3297 PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 ENERGY: 79400 3913.3894 6716.9209 5446.2529 1220.2547 -40.5998 -1231.9115 0.0000 36806.7547 7098.7591 59929.8204 295.1792 52831.0613 59986.6815 297.7997 PRESSURE: 79500 0 0 0 0 0 0 0 0 0 GPRESSURE: 79500 0 0 0 0 0 0 0 0 0 PRESSAVG: 79500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79500 0 0 0 0 0 0 0 0 0 ENERGY: 79500 3891.9062 6625.2975 5493.4648 1217.4967 -41.1995 -1231.1541 0.0000 36784.1221 7135.3523 59875.2859 296.7008 52739.9335 59935.4790 296.8497 PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 ENERGY: 79600 3882.2099 6654.7927 5490.5956 1229.0582 -40.5615 -1228.9267 0.0000 36800.8433 7101.4075 59889.4191 295.2893 52788.0116 59951.7820 296.9402 PRESSURE: 79700 0 0 0 0 0 0 0 0 0 GPRESSURE: 79700 0 0 0 0 0 0 0 0 0 PRESSAVG: 79700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79700 0 0 0 0 0 0 0 0 0 ENERGY: 79700 3840.8889 6772.8177 5501.6643 1197.2269 -42.4227 -1241.0272 0.0000 36804.4223 7091.7315 59925.3018 294.8869 52833.5702 59980.7589 296.1163 PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 ENERGY: 79800 3880.6023 6614.1764 5438.6813 1182.1615 -40.9548 -1223.2284 0.0000 36825.5775 7200.4992 59877.5151 299.4097 52677.0158 59939.0589 296.2426 PRESSURE: 79900 0 0 0 0 0 0 0 0 0 GPRESSURE: 79900 0 0 0 0 0 0 0 0 0 PRESSAVG: 79900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79900 0 0 0 0 0 0 0 0 0 ENERGY: 79900 3867.3920 6686.8219 5455.7161 1235.7187 -41.7928 -1240.2431 0.0000 36819.8500 7166.8742 59950.3370 298.0115 52783.4628 60019.2352 296.2267 PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 TIMING: 80000 CPU: 1646.74, 0.0201472/step Wall: 1653.65, 0.0202255/step, 2.37087 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 3904.0586 6677.3645 5437.1883 1240.3485 -42.1073 -1235.1415 0.0000 36813.2682 7180.5170 59975.4961 298.5788 52794.9791 60037.3723 297.0855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 3915.2941 6645.4753 5467.0762 1231.7164 -41.2717 -1209.9443 0.0000 36829.8790 7123.4643 59961.6893 296.2064 52838.2250 60027.4128 297.0530 PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 ENERGY: 80200 3910.6044 6767.4488 5428.6075 1185.8537 -42.1723 -1365.5139 0.0000 36838.8389 7167.3647 59891.0318 298.0319 52723.6671 59946.1976 296.4427 LDB: ============= START OF LOAD BALANCING ============== 1659.88 LDB: ============== END OF LOAD BALANCING =============== 1659.88 LDB: =============== DONE WITH MIGRATION ================ 1659.88 PRESSURE: 80300 0 0 0 0 0 0 0 0 0 GPRESSURE: 80300 0 0 0 0 0 0 0 0 0 PRESSAVG: 80300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80300 0 0 0 0 0 0 0 0 0 ENERGY: 80300 3894.6776 6683.4218 5520.6379 1215.5068 -39.8397 -1252.6251 0.0000 36820.4515 7075.8113 59918.0421 294.2249 52842.2308 59977.5791 295.0955 LDB: ============= START OF LOAD BALANCING ============== 1661.91 LDB: ============== END OF LOAD BALANCING =============== 1661.91 LDB: =============== DONE WITH MIGRATION ================ 1661.91 PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 ENERGY: 80400 3868.7227 6658.6808 5479.9496 1181.9231 -41.1685 -1189.3813 0.0000 36808.4974 7152.2446 59919.4685 297.4032 52767.2239 59981.3645 296.1608 PRESSURE: 80500 0 0 0 0 0 0 0 0 0 GPRESSURE: 80500 0 0 0 0 0 0 0 0 0 PRESSAVG: 80500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80500 0 0 0 0 0 0 0 0 0 ENERGY: 80500 3917.9821 6733.1598 5436.7096 1227.3782 -41.4975 -1275.1588 0.0000 36808.8764 7207.3656 60014.8154 299.6952 52807.4498 60077.0088 297.7554 PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 ENERGY: 80600 3895.7477 6662.1085 5477.9672 1227.1759 -40.3446 -1156.2310 0.0000 36827.0296 7139.8673 60033.3205 296.8885 52893.4532 60094.6147 298.1078 PRESSURE: 80700 0 0 0 0 0 0 0 0 0 GPRESSURE: 80700 0 0 0 0 0 0 0 0 0 PRESSAVG: 80700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80700 0 0 0 0 0 0 0 0 0 ENERGY: 80700 3896.0895 6643.1697 5434.4520 1221.7255 -41.0759 -1178.3457 0.0000 36820.7002 7255.1212 60051.8365 301.6810 52796.7153 60119.4082 299.6848 PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 ENERGY: 80800 3957.4088 6669.0182 5480.8229 1224.1960 -40.7911 -1240.5294 0.0000 36844.9114 7204.9311 60099.9678 299.5940 52895.0368 60162.4510 299.6134 PRESSURE: 80900 0 0 0 0 0 0 0 0 0 GPRESSURE: 80900 0 0 0 0 0 0 0 0 0 PRESSAVG: 80900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80900 0 0 0 0 0 0 0 0 0 ENERGY: 80900 3933.7526 6659.0251 5463.8391 1231.9893 -41.3477 -1198.9671 0.0000 36815.8082 7289.9756 60154.0751 303.1303 52864.0995 60223.2396 299.9160 PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 1666.95, 0.0202137/step Wall: 1673.97, 0.0203224/step, 2.37659 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 3901.4380 6675.1463 5501.4687 1241.8419 -40.8302 -1220.1192 0.0000 36828.1354 7155.8294 60042.9103 297.5522 52887.0809 60103.4341 300.5338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 3907.3020 6633.9303 5393.0858 1226.5290 -39.8667 -1236.5877 0.0000 36827.4792 7155.7389 59867.6108 297.5485 52711.8719 59929.4188 297.1478 PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 ENERGY: 81200 3947.3473 6624.0065 5449.2735 1224.3144 -41.3655 -1194.5897 0.0000 36827.4807 7149.9414 59986.4086 297.3074 52836.4672 60046.8116 295.8647 PRESSURE: 81300 0 0 0 0 0 0 0 0 0 GPRESSURE: 81300 0 0 0 0 0 0 0 0 0 PRESSAVG: 81300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81300 0 0 0 0 0 0 0 0 0 ENERGY: 81300 3852.4205 6714.8701 5503.7722 1230.2340 -41.1766 -1181.0677 0.0000 36801.0297 7190.8362 60070.9184 299.0079 52880.0822 60133.9617 299.0987 PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 ENERGY: 81400 3978.4555 6638.6804 5545.9666 1214.3857 -39.8993 -1192.2626 0.0000 36800.4529 7105.1775 60050.9566 295.4460 52945.7791 60110.5925 299.7027 PRESSURE: 81500 0 0 0 0 0 0 0 0 0 GPRESSURE: 81500 0 0 0 0 0 0 0 0 0 PRESSAVG: 81500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81500 0 0 0 0 0 0 0 0 0 ENERGY: 81500 3874.4683 6704.2087 5504.4707 1194.9348 -41.0717 -1146.6817 0.0000 36781.4496 7188.6026 60060.3814 298.9150 52871.7788 60117.6386 298.9977 PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 ENERGY: 81600 3882.5015 6699.8552 5507.3502 1207.2764 -42.0439 -1143.5733 0.0000 36782.3497 7195.1312 60088.8470 299.1865 52893.7159 60149.4956 300.2523 PRESSURE: 81700 0 0 0 0 0 0 0 0 0 GPRESSURE: 81700 0 0 0 0 0 0 0 0 0 PRESSAVG: 81700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81700 0 0 0 0 0 0 0 0 0 ENERGY: 81700 3923.1533 6595.3724 5456.4513 1224.3676 -42.1608 -1163.0669 0.0000 36789.2243 7224.1077 60007.4490 300.3914 52783.3413 60072.9353 298.8448 PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 ENERGY: 81800 3894.7438 6624.9721 5564.3998 1213.5844 -41.2354 -1164.2158 0.0000 36780.3399 7199.0462 60071.6350 299.3493 52872.5888 60131.1067 298.7049 PRESSURE: 81900 0 0 0 0 0 0 0 0 0 GPRESSURE: 81900 0 0 0 0 0 0 0 0 0 PRESSAVG: 81900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81900 0 0 0 0 0 0 0 0 0 ENERGY: 81900 3894.6040 6620.8433 5516.7099 1212.5706 -41.4740 -1192.1507 0.0000 36801.6180 7251.7325 60064.4536 301.5401 52812.7211 60129.4456 298.5310 PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 1687.1, 0.0201528/step Wall: 1694.2, 0.0202269/step, 2.3598 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 3917.4588 6722.2753 5499.2875 1234.4175 -42.3825 -1262.4923 0.0000 36807.8386 7246.8729 60123.2756 301.3380 52876.4028 60188.0732 300.1525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 3859.6525 6741.6323 5544.0878 1201.9031 -43.2596 -1194.7992 0.0000 36814.6689 7280.8133 60204.6992 302.7493 52923.8859 60273.2786 302.1203 PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 ENERGY: 82200 3848.3105 6728.6561 5503.6309 1188.5991 -42.2047 -1181.3486 0.0000 36811.0707 7235.0641 60091.7784 300.8470 52856.7142 60152.6355 300.2787 PRESSURE: 82300 0 0 0 0 0 0 0 0 0 GPRESSURE: 82300 0 0 0 0 0 0 0 0 0 PRESSAVG: 82300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82300 0 0 0 0 0 0 0 0 0 ENERGY: 82300 3859.7389 6694.9818 5461.8358 1207.1335 -44.0347 -1179.5648 0.0000 36796.4467 7331.3198 60127.8568 304.8494 52796.5371 60197.1078 300.1370 PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 ENERGY: 82400 3912.6521 6662.5039 5522.5021 1226.4185 -44.6714 -1225.0334 0.0000 36788.8578 7309.7065 60152.9361 303.9507 52843.2296 60223.3976 301.5374 PRESSURE: 82500 0 0 0 0 0 0 0 0 0 GPRESSURE: 82500 0 0 0 0 0 0 0 0 0 PRESSAVG: 82500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82500 0 0 0 0 0 0 0 0 0 ENERGY: 82500 3939.4576 6774.4019 5515.8905 1212.1567 -43.7762 -1213.9203 0.0000 36822.6630 7221.6001 60228.4733 300.2871 53006.8732 60296.2240 303.0439 PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 ENERGY: 82600 4028.0824 6651.5461 5442.4425 1219.0876 -44.3326 -1236.1699 0.0000 36836.5153 7232.1610 60129.3323 300.7262 52897.1713 60187.1260 302.2708 PRESSURE: 82700 0 0 0 0 0 0 0 0 0 GPRESSURE: 82700 0 0 0 0 0 0 0 0 0 PRESSAVG: 82700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82700 0 0 0 0 0 0 0 0 0 ENERGY: 82700 3950.5368 6657.8726 5444.6689 1260.7327 -41.4146 -1179.5815 0.0000 36828.7711 7163.7977 60085.3837 297.8836 52921.5860 60150.7967 299.9366 PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 ENERGY: 82800 3870.0012 6808.8351 5463.6164 1186.7639 -42.2302 -1241.6911 0.0000 36815.8681 7237.0893 60098.2526 300.9312 52861.1633 60167.1650 300.1061 PRESSURE: 82900 0 0 0 0 0 0 0 0 0 GPRESSURE: 82900 0 0 0 0 0 0 0 0 0 PRESSAVG: 82900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82900 0 0 0 0 0 0 0 0 0 ENERGY: 82900 3936.1351 6760.6625 5463.7185 1201.1648 -44.4714 -1267.1324 0.0000 36840.4768 7265.5924 60156.1460 302.1164 52890.5537 60225.5217 300.6661 PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 TIMING: 83000 CPU: 1707.26, 0.0201513/step Wall: 1714.42, 0.0202261/step, 2.35409 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 3952.8109 6793.9125 5432.6780 1223.7098 -44.4633 -1260.4323 0.0000 36827.2195 7145.7073 60071.1425 297.1313 52925.4351 60128.4578 300.4482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 3966.2312 6682.4303 5508.6591 1193.2415 -42.0502 -1250.3472 0.0000 36819.7101 7185.4222 60063.2970 298.7828 52877.8747 60122.1710 299.6104 PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 ENERGY: 83200 3936.0260 6711.7634 5487.8483 1209.8669 -41.6101 -1237.3329 0.0000 36803.9886 7232.2000 60102.7502 300.7279 52870.5502 60166.3932 299.3396 PRESSURE: 83300 0 0 0 0 0 0 0 0 0 GPRESSURE: 83300 0 0 0 0 0 0 0 0 0 PRESSAVG: 83300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83300 0 0 0 0 0 0 0 0 0 ENERGY: 83300 3923.0930 6634.2181 5470.4718 1239.2778 -41.5219 -1266.0684 0.0000 36832.2032 7262.3975 60054.0711 301.9835 52791.6736 60122.0744 299.1145 PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 ENERGY: 83400 3973.1726 6693.3560 5497.7246 1211.3601 -41.4041 -1263.3770 0.0000 36850.3550 7152.8456 60074.0329 297.4282 52921.1873 60136.9672 299.5655 PRESSURE: 83500 0 0 0 0 0 0 0 0 0 GPRESSURE: 83500 0 0 0 0 0 0 0 0 0 PRESSAVG: 83500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83500 0 0 0 0 0 0 0 0 0 ENERGY: 83500 3972.1428 6693.4078 5499.0102 1193.4860 -42.6428 -1215.1112 0.0000 36840.5950 7180.5746 60121.4625 298.5812 52940.8878 60178.7799 300.8127 PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 ENERGY: 83600 3943.1971 6535.6369 5424.2991 1218.8003 -42.3909 -1216.9557 0.0000 36853.0734 7377.4254 60093.0856 306.7666 52715.6602 60159.8695 300.6346 PRESSURE: 83700 0 0 0 0 0 0 0 0 0 GPRESSURE: 83700 0 0 0 0 0 0 0 0 0 PRESSAVG: 83700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83700 0 0 0 0 0 0 0 0 0 ENERGY: 83700 3936.8411 6687.4049 5453.4103 1191.3233 -41.1493 -1232.9749 0.0000 36842.5140 7163.3710 60000.7403 297.8658 52837.3693 60068.5391 299.0858 PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 ENERGY: 83800 3881.4107 6576.6868 5513.9435 1228.3197 -41.2815 -1241.7199 0.0000 36837.6935 7256.6586 60011.7114 301.7449 52755.0528 60074.9735 298.5800 PRESSURE: 83900 0 0 0 0 0 0 0 0 0 GPRESSURE: 83900 0 0 0 0 0 0 0 0 0 PRESSAVG: 83900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83900 0 0 0 0 0 0 0 0 0 ENERGY: 83900 3909.8499 6670.0203 5489.9586 1146.1907 -39.7214 -1207.6595 0.0000 36855.9390 7139.9215 59964.4991 296.8908 52824.5776 60023.8012 297.6291 PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 1727.45, 0.0201997/step Wall: 1734.71, 0.0202876/step, 2.35562 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 3925.1308 6625.1787 5435.3832 1218.8594 -40.7036 -1173.6048 0.0000 36821.0888 7265.1516 60076.4840 302.0980 52811.3324 60134.6706 297.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 3877.4523 6656.7247 5434.3527 1198.6352 -40.5111 -1132.0941 0.0000 36836.0764 7173.7851 60004.4212 298.2989 52830.6361 60062.9762 299.2811 PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 ENERGY: 84200 3917.2966 6793.5056 5399.9268 1163.5086 -41.9423 -1202.3172 0.0000 36832.3184 7184.8726 60047.1691 298.7599 52862.2965 60107.3077 299.6317 LDB: ============= START OF LOAD BALANCING ============== 1740.9 LDB: ============== END OF LOAD BALANCING =============== 1740.91 LDB: =============== DONE WITH MIGRATION ================ 1740.91 PRESSURE: 84300 0 0 0 0 0 0 0 0 0 GPRESSURE: 84300 0 0 0 0 0 0 0 0 0 PRESSAVG: 84300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84300 0 0 0 0 0 0 0 0 0 ENERGY: 84300 3994.4115 6724.7348 5366.1334 1212.8871 -40.7309 -1248.7225 0.0000 36861.6656 7128.2931 59998.6720 296.4072 52870.3789 60064.4238 298.9980 LDB: ============= START OF LOAD BALANCING ============== 1742.95 LDB: ============== END OF LOAD BALANCING =============== 1742.95 LDB: =============== DONE WITH MIGRATION ================ 1742.95 PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 ENERGY: 84400 3869.6862 6686.9252 5421.7642 1188.4873 -41.5358 -1226.0426 0.0000 36858.7779 7210.0009 59968.0633 299.8048 52758.0624 60035.6935 298.6847 PRESSURE: 84500 0 0 0 0 0 0 0 0 0 GPRESSURE: 84500 0 0 0 0 0 0 0 0 0 PRESSAVG: 84500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84500 0 0 0 0 0 0 0 0 0 ENERGY: 84500 3916.8926 6762.9900 5410.9625 1188.6440 -41.5863 -1246.3463 0.0000 36826.8369 7160.6431 59979.0364 297.7524 52818.3933 60039.6446 297.6173 PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 ENERGY: 84600 3930.3920 6712.4006 5485.3357 1186.1797 -39.9031 -1249.3338 0.0000 36827.1471 7096.2675 59948.4857 295.0755 52852.2182 60007.1766 296.7976 PRESSURE: 84700 0 0 0 0 0 0 0 0 0 GPRESSURE: 84700 0 0 0 0 0 0 0 0 0 PRESSAVG: 84700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84700 0 0 0 0 0 0 0 0 0 ENERGY: 84700 3924.0633 6731.4483 5427.6709 1190.1320 -41.3716 -1233.3211 0.0000 36805.2686 7157.3287 59961.2191 297.6146 52803.8904 60023.9584 296.8504 PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 ENERGY: 84800 3881.2898 6635.6234 5478.1613 1202.7032 -41.6185 -1147.2787 0.0000 36791.4269 7123.8535 59924.1610 296.2226 52800.3075 59994.7129 296.8127 PRESSURE: 84900 0 0 0 0 0 0 0 0 0 GPRESSURE: 84900 0 0 0 0 0 0 0 0 0 PRESSAVG: 84900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84900 0 0 0 0 0 0 0 0 0 ENERGY: 84900 3941.6916 6648.5008 5443.9706 1223.3260 -42.4498 -1210.9070 0.0000 36776.2270 7147.2036 59927.5629 297.1936 52780.3593 59988.8356 297.1938 PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 1747.66, 0.0202046/step Wall: 1755.01, 0.0202969/step, 2.35106 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 3918.7590 6678.7597 5509.4905 1179.9924 -39.0700 -1256.4859 0.0000 36798.2219 7192.6758 59982.3435 299.0844 52789.6677 60051.0062 297.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 3898.8653 6606.1126 5469.2502 1252.5411 -38.9314 -1151.2160 0.0000 36782.3867 7157.3339 59976.3425 297.6148 52819.0086 60035.8371 297.7204 PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 ENERGY: 85200 3894.2460 6742.7299 5435.9609 1219.0682 -38.9446 -1241.6211 0.0000 36765.7054 7151.2032 59928.3479 297.3599 52777.1448 59993.2514 298.7417 PRESSURE: 85300 0 0 0 0 0 0 0 0 0 GPRESSURE: 85300 0 0 0 0 0 0 0 0 0 PRESSAVG: 85300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85300 0 0 0 0 0 0 0 0 0 ENERGY: 85300 3914.2458 6683.7753 5473.1755 1210.0074 -41.1461 -1194.0986 0.0000 36752.8286 7110.7743 59909.5622 295.6788 52798.7880 59968.9774 296.6947 PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 ENERGY: 85400 3994.2225 6603.4731 5404.1289 1215.4888 -40.3692 -1184.0491 0.0000 36777.7333 7067.1466 59837.7748 293.8646 52770.6282 59896.6872 296.8628 PRESSURE: 85500 0 0 0 0 0 0 0 0 0 GPRESSURE: 85500 0 0 0 0 0 0 0 0 0 PRESSAVG: 85500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85500 0 0 0 0 0 0 0 0 0 ENERGY: 85500 3916.5559 6630.2890 5430.4116 1224.6871 -39.1477 -1154.1690 0.0000 36766.7640 7149.4098 59924.8007 297.2853 52775.3909 59992.5362 296.0886 PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 ENERGY: 85600 3888.7392 6731.8478 5439.9129 1173.5835 -41.0361 -1190.0101 0.0000 36779.2983 7112.2287 59894.5644 295.7392 52782.3356 59961.5911 296.4026 PRESSURE: 85700 0 0 0 0 0 0 0 0 0 GPRESSURE: 85700 0 0 0 0 0 0 0 0 0 PRESSAVG: 85700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85700 0 0 0 0 0 0 0 0 0 ENERGY: 85700 3964.6736 6688.5193 5457.2733 1219.0548 -39.8051 -1218.2272 0.0000 36787.9004 7196.0785 60055.4676 299.2259 52859.3891 60106.9643 298.5741 PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 ENERGY: 85800 3937.4436 6693.7946 5430.7213 1203.4655 -38.3174 -1129.3706 0.0000 36780.6540 7262.6958 60141.0867 301.9959 52878.3908 60203.1694 301.5307 PRESSURE: 85900 0 0 0 0 0 0 0 0 0 GPRESSURE: 85900 0 0 0 0 0 0 0 0 0 PRESSAVG: 85900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85900 0 0 0 0 0 0 0 0 0 ENERGY: 85900 3926.7119 6713.1387 5472.3010 1226.7931 -40.0861 -1206.8516 0.0000 36785.6599 7167.6248 60045.2917 298.0427 52877.6668 60102.8055 300.4191 PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 TIMING: 86000 CPU: 1767.79, 0.0201298/step Wall: 1775.21, 0.0202053/step, 2.33484 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 3884.7538 6743.4338 5399.2099 1220.1300 -41.7905 -1297.4783 0.0000 36803.4497 7247.5043 59959.2127 301.3642 52711.7084 60023.9507 298.2935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 3908.6022 6645.0763 5458.4805 1216.4551 -41.6478 -1124.0566 0.0000 36782.1421 7149.6658 59994.7178 297.2959 52845.0519 60061.9949 297.8289 PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 ENERGY: 86200 3911.0688 6726.7926 5473.9175 1209.4735 -42.2714 -1269.5404 0.0000 36783.6845 7221.3670 60014.4922 300.2774 52793.1251 60076.7435 298.1990 PRESSURE: 86300 0 0 0 0 0 0 0 0 0 GPRESSURE: 86300 0 0 0 0 0 0 0 0 0 PRESSAVG: 86300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86300 0 0 0 0 0 0 0 0 0 ENERGY: 86300 3886.9254 6738.3507 5474.7753 1246.6057 -41.5175 -1140.7513 0.0000 36765.4528 7140.3104 60070.1516 296.9069 52929.8411 60125.8188 300.0036 PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 ENERGY: 86400 3974.2686 6704.1184 5499.9816 1193.4882 -40.9873 -1210.0743 0.0000 36797.6253 7169.0012 60087.4218 298.0999 52918.4206 60144.1444 300.8158 PRESSURE: 86500 0 0 0 0 0 0 0 0 0 GPRESSURE: 86500 0 0 0 0 0 0 0 0 0 PRESSAVG: 86500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86500 0 0 0 0 0 0 0 0 0 ENERGY: 86500 3943.5085 6744.7193 5439.0672 1189.5625 -42.6551 -1183.6880 0.0000 36793.1815 7118.8026 60002.4985 296.0126 52883.6959 60068.0109 300.5221 PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 ENERGY: 86600 3918.7127 6737.2285 5399.7826 1234.9876 -38.4881 -1217.2362 0.0000 36797.5423 7175.3660 60007.8955 298.3646 52832.5294 60064.9518 298.4205 PRESSURE: 86700 0 0 0 0 0 0 0 0 0 GPRESSURE: 86700 0 0 0 0 0 0 0 0 0 PRESSAVG: 86700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86700 0 0 0 0 0 0 0 0 0 ENERGY: 86700 3959.0420 6655.0454 5459.3890 1213.9938 -38.5680 -1214.3184 0.0000 36822.1468 7187.3550 60044.0857 298.8631 52856.7306 60109.9285 298.3808 PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 ENERGY: 86800 3917.2632 6678.3804 5433.4546 1244.5075 -40.6613 -1158.7254 0.0000 36812.7130 7212.1150 60099.0470 299.8927 52886.9320 60156.7919 301.0278 PRESSURE: 86900 0 0 0 0 0 0 0 0 0 GPRESSURE: 86900 0 0 0 0 0 0 0 0 0 PRESSAVG: 86900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86900 0 0 0 0 0 0 0 0 0 ENERGY: 86900 3899.9160 6692.4384 5506.8097 1192.7080 -41.1660 -1209.5881 0.0000 36846.4348 7163.1078 60050.6606 297.8549 52887.5528 60116.5762 300.3020 PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 1787.87, 0.0200773/step Wall: 1795.37, 0.0201534/step, 2.32324 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 3943.3744 6654.5376 5450.5296 1228.0024 -43.0375 -1235.6329 0.0000 36844.3471 7169.3017 60011.4225 298.1124 52842.1208 60076.6106 298.6107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 4056.0586 6559.3839 5464.6715 1202.5369 -41.7382 -1199.1768 0.0000 36841.7363 7188.6558 60072.1278 298.9172 52883.4720 60138.0115 299.0726 PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 ENERGY: 87200 3946.8382 6609.2340 5449.9118 1217.6694 -43.1611 -1223.2180 0.0000 36818.4984 7202.2021 59977.9749 299.4805 52775.7728 60039.6695 298.8635 PRESSURE: 87300 0 0 0 0 0 0 0 0 0 GPRESSURE: 87300 0 0 0 0 0 0 0 0 0 PRESSAVG: 87300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87300 0 0 0 0 0 0 0 0 0 ENERGY: 87300 3961.6488 6585.6754 5471.7154 1234.5466 -42.3293 -1252.0202 0.0000 36835.5405 7053.3264 59848.1035 293.2900 52794.7771 59912.7890 295.5848 PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 ENERGY: 87400 3880.1554 6649.3928 5456.6558 1226.7600 -42.3913 -1289.3323 0.0000 36827.7785 7090.4193 59799.4382 294.8324 52709.0189 59871.3684 294.6412 PRESSURE: 87500 0 0 0 0 0 0 0 0 0 GPRESSURE: 87500 0 0 0 0 0 0 0 0 0 PRESSAVG: 87500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87500 0 0 0 0 0 0 0 0 0 ENERGY: 87500 3873.2665 6708.3783 5449.7529 1202.1953 -41.5051 -1241.9839 0.0000 36827.8068 7139.5995 59917.5104 296.8774 52777.9108 59986.0552 295.0973 PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 ENERGY: 87600 3969.9793 6530.2841 5475.0575 1218.3839 -40.2805 -1216.2085 0.0000 36849.4240 7133.0720 59919.7119 296.6059 52786.6399 59984.3725 296.1916 PRESSURE: 87700 0 0 0 0 0 0 0 0 0 GPRESSURE: 87700 0 0 0 0 0 0 0 0 0 PRESSAVG: 87700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87700 0 0 0 0 0 0 0 0 0 ENERGY: 87700 3950.5641 6654.1337 5478.2547 1224.0059 -42.1362 -1239.0267 0.0000 36826.5332 7190.0455 60042.3742 298.9750 52852.3287 60107.4030 298.2202 PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 ENERGY: 87800 3897.5285 6753.2680 5490.2384 1225.5931 -42.1571 -1230.1204 0.0000 36818.3374 7183.2993 60095.9873 298.6945 52912.6880 60157.7064 299.7842 PRESSURE: 87900 0 0 0 0 0 0 0 0 0 GPRESSURE: 87900 0 0 0 0 0 0 0 0 0 PRESSAVG: 87900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87900 0 0 0 0 0 0 0 0 0 ENERGY: 87900 3944.5755 6721.0183 5452.3533 1205.9255 -41.8743 -1215.6504 0.0000 36824.8642 7151.8764 60043.0886 297.3879 52891.2122 60105.3030 298.9812 PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 1808, 0.0201345/step Wall: 1815.61, 0.0202375/step, 2.32731 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 3897.4533 6665.6709 5472.0885 1199.0944 -40.1341 -1226.2030 0.0000 36833.8645 7177.3219 59979.1563 298.4459 52801.8345 60048.5865 297.5013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 3904.3564 6618.8674 5465.9007 1215.7892 -40.5399 -1222.7138 0.0000 36829.3192 7203.6184 59974.5977 299.5394 52770.9793 60041.3854 297.8616 PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 ENERGY: 88200 3864.1149 6743.4107 5467.4803 1213.4715 -41.3443 -1231.1817 0.0000 36858.5188 7161.7871 60036.2574 297.8000 52874.4703 60100.4572 298.0751 LDB: ============= START OF LOAD BALANCING ============== 1821.8 LDB: ============== END OF LOAD BALANCING =============== 1821.8 LDB: =============== DONE WITH MIGRATION ================ 1821.8 PRESSURE: 88300 0 0 0 0 0 0 0 0 0 GPRESSURE: 88300 0 0 0 0 0 0 0 0 0 PRESSAVG: 88300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88300 0 0 0 0 0 0 0 0 0 ENERGY: 88300 3895.9568 6665.6475 5455.7361 1175.9935 -41.4160 -1111.1684 0.0000 36828.8642 7256.6758 60126.2894 301.7456 52869.6136 60188.5925 299.7388 LDB: ============= START OF LOAD BALANCING ============== 1823.84 LDB: ============== END OF LOAD BALANCING =============== 1823.84 LDB: =============== DONE WITH MIGRATION ================ 1823.84 PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 ENERGY: 88400 3905.7799 6710.0318 5460.9126 1227.8570 -39.5817 -1190.6089 0.0000 36822.0978 7257.2478 60153.7363 301.7694 52896.4885 60217.9401 300.9263 PRESSURE: 88500 0 0 0 0 0 0 0 0 0 GPRESSURE: 88500 0 0 0 0 0 0 0 0 0 PRESSAVG: 88500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88500 0 0 0 0 0 0 0 0 0 ENERGY: 88500 3963.0963 6749.4302 5468.5874 1192.9953 -40.3111 -1237.9391 0.0000 36814.4415 7174.8090 60085.1095 298.3414 52910.3005 60149.0853 301.0126 PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 ENERGY: 88600 3914.3774 6697.6530 5431.1163 1201.2382 -39.4183 -1172.7597 0.0000 36785.5277 7312.0142 60129.7489 304.0467 52817.7347 60193.0157 300.6465 PRESSURE: 88700 0 0 0 0 0 0 0 0 0 GPRESSURE: 88700 0 0 0 0 0 0 0 0 0 PRESSAVG: 88700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88700 0 0 0 0 0 0 0 0 0 ENERGY: 88700 3881.5593 6749.2408 5497.2017 1227.3091 -39.0188 -1147.8553 0.0000 36768.6425 7151.2539 60088.3331 297.3620 52937.0793 60151.9867 300.9686 PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 ENERGY: 88800 3955.0651 6742.0727 5458.6914 1191.9394 -41.0416 -1172.2819 0.0000 36745.2673 7204.8865 60084.5988 299.5921 52879.7123 60144.4370 300.6964 PRESSURE: 88900 0 0 0 0 0 0 0 0 0 GPRESSURE: 88900 0 0 0 0 0 0 0 0 0 PRESSAVG: 88900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88900 0 0 0 0 0 0 0 0 0 ENERGY: 88900 4006.6389 6716.6618 5487.6885 1204.9912 -41.5394 -1251.6281 0.0000 36790.4126 7220.6055 60133.8312 300.2457 52913.2256 60200.6248 300.7367 PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 TIMING: 89000 CPU: 1828.22, 0.0202158/step Wall: 1835.9, 0.0202946/step, 2.32824 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 3949.8607 6695.7241 5464.5181 1233.2759 -39.8893 -1230.4110 0.0000 36782.6919 7260.5163 60116.2868 301.9053 52855.7705 60186.0742 300.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 3932.7919 6626.3509 5480.8518 1252.1511 -38.6156 -1151.7479 0.0000 36776.1188 7261.4077 60139.3088 301.9424 52877.9011 60204.3883 301.2688 PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 ENERGY: 89200 3981.9465 6775.7120 5500.1161 1187.1671 -40.0940 -1236.9114 0.0000 36781.0502 7168.4879 60117.4743 298.0786 52948.9865 60182.5295 299.8208 PRESSURE: 89300 0 0 0 0 0 0 0 0 0 GPRESSURE: 89300 0 0 0 0 0 0 0 0 0 PRESSAVG: 89300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89300 0 0 0 0 0 0 0 0 0 ENERGY: 89300 3933.9482 6689.2344 5491.9945 1225.1235 -39.8692 -1138.3936 0.0000 36759.2644 7156.7557 60078.0580 297.5908 52921.3023 60136.9152 300.6494 PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 ENERGY: 89400 3980.4947 6838.4304 5424.8540 1215.3342 -37.3037 -1225.5611 0.0000 36764.4268 7155.8916 60116.5667 297.5548 52960.6752 60178.8115 300.9863 PRESSURE: 89500 0 0 0 0 0 0 0 0 0 GPRESSURE: 89500 0 0 0 0 0 0 0 0 0 PRESSAVG: 89500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89500 0 0 0 0 0 0 0 0 0 ENERGY: 89500 3943.9026 6721.4872 5416.0104 1212.2609 -37.5122 -1183.6366 0.0000 36758.7399 7215.6613 60046.9135 300.0402 52831.2522 60104.0187 300.6876 PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 ENERGY: 89600 3905.4648 6728.8507 5454.0824 1227.5030 -38.2954 -1181.9746 0.0000 36760.1904 7263.7274 60119.5487 302.0388 52855.8213 60185.0484 300.5841 PRESSURE: 89700 0 0 0 0 0 0 0 0 0 GPRESSURE: 89700 0 0 0 0 0 0 0 0 0 PRESSAVG: 89700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89700 0 0 0 0 0 0 0 0 0 ENERGY: 89700 4017.7781 6649.4831 5496.0921 1253.8805 -39.9056 -1209.7727 0.0000 36767.4384 7191.6931 60126.6871 299.0435 52934.9939 60188.5253 301.4612 PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 ENERGY: 89800 3951.5068 6625.3872 5465.6264 1243.8901 -41.0065 -1192.8323 0.0000 36789.3658 7312.6548 60154.5924 304.0733 52841.9375 60219.1554 301.8201 PRESSURE: 89900 0 0 0 0 0 0 0 0 0 GPRESSURE: 89900 0 0 0 0 0 0 0 0 0 PRESSAVG: 89900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89900 0 0 0 0 0 0 0 0 0 ENERGY: 89900 3927.4028 6610.7811 5511.0219 1216.0977 -39.8094 -1245.9728 0.0000 36798.9234 7279.0991 60057.5438 302.6780 52778.4447 60121.6289 300.6144 PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 1848.39, 0.0201705/step Wall: 1856.15, 0.0202469/step, 2.31714 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 3879.2071 6618.6308 5474.9367 1235.4743 -39.6873 -1256.4987 0.0000 36830.5931 7342.1876 60084.8437 305.3013 52742.6560 60148.9685 300.6279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 3902.5286 6731.7766 5476.7586 1209.9923 -41.2058 -1224.5482 0.0000 36860.1837 7222.1209 60137.6068 300.3088 52915.4859 60205.5983 299.5690 PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 ENERGY: 90200 3965.2719 6717.4372 5459.8003 1215.8920 -41.9454 -1209.4074 0.0000 36790.2569 7265.9853 60163.2907 302.1327 52897.3054 60231.6863 300.4928 PRESSURE: 90300 0 0 0 0 0 0 0 0 0 GPRESSURE: 90300 0 0 0 0 0 0 0 0 0 PRESSAVG: 90300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90300 0 0 0 0 0 0 0 0 0 ENERGY: 90300 3969.2739 6780.0186 5433.3829 1208.8150 -42.2268 -1206.6879 0.0000 36772.0249 7148.7874 60063.3879 297.2594 52914.6005 60129.9857 300.7336 PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 ENERGY: 90400 3956.0328 6664.2660 5484.5546 1232.3152 -40.9790 -1159.6666 0.0000 36777.4861 7220.6688 60134.6779 300.2484 52914.0091 60201.3661 300.8090 PRESSURE: 90500 0 0 0 0 0 0 0 0 0 GPRESSURE: 90500 0 0 0 0 0 0 0 0 0 PRESSAVG: 90500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90500 0 0 0 0 0 0 0 0 0 ENERGY: 90500 3978.8102 6729.2443 5503.4176 1200.2536 -41.9657 -1274.3229 0.0000 36786.3506 7190.3350 60072.1227 298.9870 52881.7877 60137.7832 300.8562 PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 ENERGY: 90600 3856.1112 6716.9164 5492.3592 1208.9160 -39.6197 -1168.0511 0.0000 36780.4303 7274.4548 60121.5171 302.4849 52847.0623 60182.0011 300.7205 PRESSURE: 90700 0 0 0 0 0 0 0 0 0 GPRESSURE: 90700 0 0 0 0 0 0 0 0 0 PRESSAVG: 90700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90700 0 0 0 0 0 0 0 0 0 ENERGY: 90700 3893.7131 6617.5658 5512.8636 1228.8185 -40.1063 -1174.4691 0.0000 36775.3023 7225.9012 60039.5891 300.4659 52813.6879 60101.7141 300.4705 PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 ENERGY: 90800 3987.7943 6706.4459 5475.9159 1220.4834 -43.4978 -1281.3015 0.0000 36791.6558 7128.0336 59985.5296 296.3964 52857.4960 60050.6120 299.6438 PRESSURE: 90900 0 0 0 0 0 0 0 0 0 GPRESSURE: 90900 0 0 0 0 0 0 0 0 0 PRESSAVG: 90900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90900 0 0 0 0 0 0 0 0 0 ENERGY: 90900 3877.7283 6706.0360 5479.3314 1209.9460 -42.8406 -1235.9288 0.0000 36795.4326 7160.5595 59950.2645 297.7489 52789.7049 60015.7757 298.8565 PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 1868.58, 0.0201917/step Wall: 1876.42, 0.0202693/step, 2.31408 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 3889.6303 6695.6482 5559.8643 1184.6105 -39.9438 -1192.7256 0.0000 36768.0071 7056.6442 59921.7352 293.4279 52865.0911 59979.4336 297.5673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 3927.1247 6590.5402 5446.2149 1215.0303 -41.8005 -1175.0919 0.0000 36770.0179 7177.9172 59909.9528 298.4707 52732.0356 59970.1697 297.2404 PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 ENERGY: 91200 3934.1074 6566.1748 5527.0864 1241.5890 -41.7054 -1204.5877 0.0000 36735.9103 7149.6834 59908.2584 297.2967 52758.5749 59974.2529 297.3678 PRESSURE: 91300 0 0 0 0 0 0 0 0 0 GPRESSURE: 91300 0 0 0 0 0 0 0 0 0 PRESSAVG: 91300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91300 0 0 0 0 0 0 0 0 0 ENERGY: 91300 3915.2286 6654.6611 5474.5700 1220.8917 -41.1294 -1232.9271 0.0000 36769.0242 7131.2509 59891.5701 296.5302 52760.3191 59952.3775 297.7823 PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 ENERGY: 91400 3953.0045 6640.1071 5479.9479 1218.4455 -41.5986 -1235.3604 0.0000 36766.0430 7172.5852 59953.1742 298.2490 52780.5890 60013.5161 297.9187 PRESSURE: 91500 0 0 0 0 0 0 0 0 0 GPRESSURE: 91500 0 0 0 0 0 0 0 0 0 PRESSAVG: 91500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91500 0 0 0 0 0 0 0 0 0 ENERGY: 91500 3855.0484 6664.9778 5418.9812 1209.9179 -39.8407 -1175.3240 0.0000 36777.2976 7228.9569 59940.0151 300.5930 52711.0582 60004.3323 297.9989 PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 ENERGY: 91600 3988.0562 6706.0431 5499.6121 1233.8075 -39.8222 -1247.5456 0.0000 36768.4732 7154.7625 60063.3867 297.5079 52908.6242 60126.3388 299.0257 PRESSURE: 91700 0 0 0 0 0 0 0 0 0 GPRESSURE: 91700 0 0 0 0 0 0 0 0 0 PRESSAVG: 91700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91700 0 0 0 0 0 0 0 0 0 ENERGY: 91700 3869.2446 6622.5117 5476.7541 1224.9990 -38.9050 -1153.2543 0.0000 36751.8719 7363.7840 60117.0061 306.1994 52753.2221 60179.7912 301.0382 PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 ENERGY: 91800 3918.4726 6623.4142 5527.5423 1236.5219 -43.5808 -1185.9020 0.0000 36802.2253 7243.1351 60121.8286 301.1826 52878.6936 60184.3032 301.6260 PRESSURE: 91900 0 0 0 0 0 0 0 0 0 GPRESSURE: 91900 0 0 0 0 0 0 0 0 0 PRESSAVG: 91900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91900 0 0 0 0 0 0 0 0 0 ENERGY: 91900 3960.4462 6595.5025 5471.5508 1210.5852 -43.1594 -1208.3988 0.0000 36806.3534 7246.8281 60039.7080 301.3361 52792.8799 60104.1152 300.0386 PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 TIMING: 92000 CPU: 1888.7, 0.0201201/step Wall: 1896.64, 0.0202214/step, 2.30299 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 3948.4551 6670.5051 5435.8621 1221.8258 -43.0094 -1206.3976 0.0000 36800.2976 7284.1043 60111.6431 302.8861 52827.5387 60174.3179 300.0229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 3882.8572 6752.5317 5431.8207 1209.7684 -41.3866 -1231.8388 0.0000 36809.0435 7297.9983 60110.7944 303.4639 52812.7961 60174.8121 300.8738 PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 ENERGY: 92200 3982.5460 6668.8710 5424.2377 1221.0433 -42.6077 -1212.4527 0.0000 36791.5045 7293.5907 60126.7328 303.2806 52833.1421 60186.4203 301.0020 LDB: ============= START OF LOAD BALANCING ============== 1902.81 LDB: ============== END OF LOAD BALANCING =============== 1902.81 LDB: =============== DONE WITH MIGRATION ================ 1902.81 PRESSURE: 92300 0 0 0 0 0 0 0 0 0 GPRESSURE: 92300 0 0 0 0 0 0 0 0 0 PRESSAVG: 92300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92300 0 0 0 0 0 0 0 0 0 ENERGY: 92300 3880.6206 6817.6114 5424.5238 1170.6163 -43.0387 -1266.7752 0.0000 36807.5188 7272.3822 60063.4592 302.3987 52791.0771 60127.4912 299.9675 LDB: ============= START OF LOAD BALANCING ============== 1904.84 LDB: ============== END OF LOAD BALANCING =============== 1904.84 LDB: =============== DONE WITH MIGRATION ================ 1904.84 PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 ENERGY: 92400 3949.9507 6637.5790 5459.4364 1211.2504 -42.6130 -1206.3762 0.0000 36778.9314 7243.4378 60031.5964 301.1952 52788.1586 60094.0624 299.1766 PRESSURE: 92500 0 0 0 0 0 0 0 0 0 GPRESSURE: 92500 0 0 0 0 0 0 0 0 0 PRESSAVG: 92500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92500 0 0 0 0 0 0 0 0 0 ENERGY: 92500 3941.7147 6467.6081 5546.4379 1246.0436 -44.0550 -1169.4306 0.0000 36785.4006 7255.2055 60028.9248 301.6845 52773.7193 60093.0812 298.7056 PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 ENERGY: 92600 3893.2288 6696.0954 5533.8422 1185.6578 -43.5270 -1196.4300 0.0000 36797.5032 7122.2750 59988.6454 296.1570 52866.3704 60048.9667 298.4017 PRESSURE: 92700 0 0 0 0 0 0 0 0 0 GPRESSURE: 92700 0 0 0 0 0 0 0 0 0 PRESSAVG: 92700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92700 0 0 0 0 0 0 0 0 0 ENERGY: 92700 3952.7547 6635.7632 5487.4402 1275.2633 -42.9913 -1244.3044 0.0000 36800.8033 7156.4813 60021.2103 297.5793 52864.7290 60081.0408 298.7823 PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 ENERGY: 92800 3951.3422 6648.0568 5521.1852 1257.8825 -42.7224 -1271.6348 0.0000 36761.3230 7128.9436 59954.3762 296.4343 52825.4326 60017.8781 299.0211 PRESSURE: 92900 0 0 0 0 0 0 0 0 0 GPRESSURE: 92900 0 0 0 0 0 0 0 0 0 PRESSAVG: 92900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92900 0 0 0 0 0 0 0 0 0 ENERGY: 92900 3930.3228 6635.1604 5472.2497 1196.8000 -44.3427 -1171.1016 0.0000 36768.8400 7124.8121 59912.7407 296.2625 52787.9286 59974.5427 297.2927 PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 1908.69, 0.0199913/step Wall: 1916.71, 0.0200676/step, 2.27991 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 3907.8949 6719.6949 5471.3603 1198.1833 -43.5940 -1251.4386 0.0000 36761.3206 7170.5552 59933.9765 298.1646 52763.4213 60005.8759 297.9695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 3908.9034 6656.1297 5547.3843 1245.8966 -43.6492 -1201.6160 0.0000 36758.9015 7216.7696 60088.7199 300.0862 52871.9503 60153.2464 299.2531 PRESSURE: 93200 0 0 0 0 0 0 0 0 0 GPRESSURE: 93200 0 0 0 0 0 0 0 0 0 PRESSAVG: 93200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93200 0 0 0 0 0 0 0 0 0 ENERGY: 93200 3922.5191 6672.6694 5485.2621 1229.1343 -43.5779 -1201.1455 0.0000 36745.0323 7265.4022 60075.2959 302.1085 52809.8937 60134.7531 300.6669 PRESSURE: 93300 0 0 0 0 0 0 0 0 0 GPRESSURE: 93300 0 0 0 0 0 0 0 0 0 PRESSAVG: 93300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93300 0 0 0 0 0 0 0 0 0 ENERGY: 93300 3924.2052 6709.4472 5521.0570 1228.4893 -43.9143 -1270.7760 0.0000 36763.3535 7155.4319 59987.2938 297.5357 52831.8619 60053.0653 300.6484 PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 ENERGY: 93400 3907.3301 6634.6172 5478.4682 1214.4886 -42.0389 -1156.5947 0.0000 36783.7768 7165.4517 59985.4989 297.9523 52820.0472 60053.2274 299.5562 PRESSURE: 93500 0 0 0 0 0 0 0 0 0 GPRESSURE: 93500 0 0 0 0 0 0 0 0 0 PRESSAVG: 93500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93500 0 0 0 0 0 0 0 0 0 ENERGY: 93500 3897.3647 6712.2466 5458.5928 1200.9357 -39.9549 -1208.6597 0.0000 36792.2182 7214.6185 60027.3619 299.9968 52812.7434 60093.5843 299.2815 PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 ENERGY: 93600 3923.4880 6705.0893 5464.9123 1185.7977 -40.3766 -1138.0168 0.0000 36773.4935 7230.4369 60104.8243 300.6545 52874.3874 60163.0256 301.7228 PRESSURE: 93700 0 0 0 0 0 0 0 0 0 GPRESSURE: 93700 0 0 0 0 0 0 0 0 0 PRESSAVG: 93700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93700 0 0 0 0 0 0 0 0 0 ENERGY: 93700 3930.4476 6701.0544 5508.1978 1171.8243 -40.9322 -1219.8562 0.0000 36788.7793 7204.0804 60043.5954 299.5586 52839.5149 60104.9698 301.1081 PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 ENERGY: 93800 3916.3193 6680.4020 5462.0486 1244.4277 -40.4986 -1160.9562 0.0000 36783.9085 7226.7818 60112.4331 300.5026 52885.6513 60172.0535 300.1398 PRESSURE: 93900 0 0 0 0 0 0 0 0 0 GPRESSURE: 93900 0 0 0 0 0 0 0 0 0 PRESSAVG: 93900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93900 0 0 0 0 0 0 0 0 0 ENERGY: 93900 3873.5060 6618.8657 5467.5603 1224.5402 -41.9829 -1173.7173 0.0000 36784.8323 7262.7939 60016.3981 302.0000 52753.6042 60081.7435 300.2134 PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 1928.71, 0.0200204/step Wall: 1936.8, 0.0200946/step, 2.27739 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 3848.3775 6681.2488 5509.0910 1217.6605 -41.9024 -1207.6726 0.0000 36782.9642 7128.2950 59918.0620 296.4073 52789.7669 59987.3825 298.3202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 3941.8370 6673.7511 5481.1602 1207.1900 -43.2638 -1217.4518 0.0000 36768.8525 7097.8997 59909.9750 295.1434 52812.0753 59970.8580 297.8197 PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 ENERGY: 94200 3785.1041 6649.6867 5496.1074 1226.3617 -43.0477 -1168.6634 0.0000 36759.8243 7198.0333 59903.4064 299.3071 52705.3731 59974.4964 296.3271 PRESSURE: 94300 0 0 0 0 0 0 0 0 0 GPRESSURE: 94300 0 0 0 0 0 0 0 0 0 PRESSAVG: 94300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94300 0 0 0 0 0 0 0 0 0 ENERGY: 94300 3879.4100 6663.3039 5466.8259 1230.6020 -45.0009 -1251.9306 0.0000 36784.0319 7204.3047 59931.5468 299.5679 52727.2422 59993.3179 297.3565 PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 ENERGY: 94400 3872.4212 6722.8432 5445.7543 1235.4797 -43.3696 -1258.6402 0.0000 36765.6069 7138.1423 59878.2379 296.8168 52740.0956 59941.4505 297.9016 PRESSURE: 94500 0 0 0 0 0 0 0 0 0 GPRESSURE: 94500 0 0 0 0 0 0 0 0 0 PRESSAVG: 94500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94500 0 0 0 0 0 0 0 0 0 ENERGY: 94500 3878.7001 6614.7887 5460.6912 1222.0237 -43.1997 -1178.7994 0.0000 36758.7660 7159.5557 59872.5262 297.7072 52712.9705 59931.9340 296.5053 PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 ENERGY: 94600 3955.2517 6650.7624 5461.8506 1203.1160 -43.5240 -1250.1620 0.0000 36772.7219 7155.3021 59905.3187 297.5303 52750.0165 59973.5309 296.5322 PRESSURE: 94700 0 0 0 0 0 0 0 0 0 GPRESSURE: 94700 0 0 0 0 0 0 0 0 0 PRESSAVG: 94700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94700 0 0 0 0 0 0 0 0 0 ENERGY: 94700 3787.7731 6658.9560 5504.6021 1194.5005 -44.4096 -1211.1035 0.0000 36770.2860 7141.9954 59802.6000 296.9770 52660.6047 59869.7666 295.2821 PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 ENERGY: 94800 3928.3814 6697.1261 5466.2499 1163.8913 -42.8756 -1208.4086 0.0000 36763.2411 7076.1382 59843.7437 294.2385 52767.6055 59905.7758 296.0384 PRESSURE: 94900 0 0 0 0 0 0 0 0 0 GPRESSURE: 94900 0 0 0 0 0 0 0 0 0 PRESSAVG: 94900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94900 0 0 0 0 0 0 0 0 0 ENERGY: 94900 3889.0001 6644.6860 5498.8585 1233.9106 -41.0152 -1290.6650 0.0000 36766.1302 7060.7139 59761.6189 293.5972 52700.9051 59819.8823 296.2792 PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 TIMING: 95000 CPU: 1948.74, 0.0200303/step Wall: 1956.92, 0.0201172/step, 2.27436 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 3853.3151 6600.2106 5444.7089 1225.1520 -41.3836 -1218.3300 0.0000 36762.1083 7097.0667 59722.8480 295.1088 52625.7813 59777.8841 293.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 3972.5962 6656.1709 5399.9354 1202.9442 -42.6704 -1203.8038 0.0000 36770.7589 7091.0975 59847.0288 294.8606 52755.9313 59904.2273 295.5212 PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 ENERGY: 95200 3884.8273 6714.1319 5456.6796 1212.6240 -43.3467 -1250.3252 0.0000 36756.3990 7121.0707 59852.0606 296.1069 52730.9899 59913.4481 296.5566 PRESSURE: 95300 0 0 0 0 0 0 0 0 0 GPRESSURE: 95300 0 0 0 0 0 0 0 0 0 PRESSAVG: 95300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95300 0 0 0 0 0 0 0 0 0 ENERGY: 95300 3861.7401 6670.3433 5493.7163 1174.7151 -41.8277 -1195.4035 0.0000 36747.9752 7182.8102 59894.0690 298.6741 52711.2588 59952.6959 297.1272 PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 ENERGY: 95400 3958.4043 6652.4047 5470.4616 1214.4695 -40.6626 -1222.6107 0.0000 36749.6616 7113.4235 59895.5518 295.7889 52782.1283 59959.6598 297.2443 PRESSURE: 95500 0 0 0 0 0 0 0 0 0 GPRESSURE: 95500 0 0 0 0 0 0 0 0 0 PRESSAVG: 95500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95500 0 0 0 0 0 0 0 0 0 ENERGY: 95500 3888.5495 6616.0700 5471.7156 1220.7438 -40.7108 -1177.6441 0.0000 36792.4405 7114.9533 59886.1178 295.8525 52771.1644 59942.7024 297.4284 PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 ENERGY: 95600 3851.2364 6773.6445 5466.4361 1224.2136 -43.1105 -1232.4716 0.0000 36779.9545 7188.9271 60008.8301 298.9285 52819.9029 60071.8853 297.7723 PRESSURE: 95700 0 0 0 0 0 0 0 0 0 GPRESSURE: 95700 0 0 0 0 0 0 0 0 0 PRESSAVG: 95700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95700 0 0 0 0 0 0 0 0 0 ENERGY: 95700 3916.7980 6659.6010 5450.4175 1241.3743 -42.5760 -1194.8744 0.0000 36780.3829 7183.9859 59995.1091 298.7230 52811.1233 60061.2040 299.7589 PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 ENERGY: 95800 4024.1383 6661.3706 5480.8128 1197.9348 -41.0729 -1248.9802 0.0000 36780.8592 7180.2280 60035.2906 298.5668 52855.0626 60104.2223 300.4467 PRESSURE: 95900 0 0 0 0 0 0 0 0 0 GPRESSURE: 95900 0 0 0 0 0 0 0 0 0 PRESSAVG: 95900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95900 0 0 0 0 0 0 0 0 0 ENERGY: 95900 3916.8665 6673.8658 5511.0716 1207.1044 -40.2918 -1175.7866 0.0000 36783.8666 7152.9640 60029.6604 297.4331 52876.6964 60099.8851 300.1063 PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 1968.94, 0.0202035/step Wall: 1977.21, 0.0202934/step, 2.28864 hours remaining, 95.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 3956.7821 6713.6114 5466.7660 1235.8625 -41.4141 -1220.6066 0.0000 36780.3841 7263.5363 60154.9216 302.0309 52891.3854 60209.0391 302.6110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 3875.0499 6752.1615 5493.1512 1205.8890 -40.4422 -1228.4383 0.0000 36754.6190 7312.7044 60124.6946 304.0754 52811.9901 60193.2295 300.1825 PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 ENERGY: 96200 3975.0197 6580.7100 5466.2737 1221.8206 -41.3035 -1206.9750 0.0000 36748.6606 7266.1666 60010.3727 302.1403 52744.2061 60080.1448 299.2514 LDB: ============= START OF LOAD BALANCING ============== 1983.43 LDB: ============== END OF LOAD BALANCING =============== 1983.43 LDB: =============== DONE WITH MIGRATION ================ 1983.44 PRESSURE: 96300 0 0 0 0 0 0 0 0 0 GPRESSURE: 96300 0 0 0 0 0 0 0 0 0 PRESSAVG: 96300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96300 0 0 0 0 0 0 0 0 0 ENERGY: 96300 3965.1456 6756.8941 5454.6893 1223.2025 -41.1487 -1218.2726 0.0000 36766.6004 7105.9283 60013.0388 295.4773 52907.1105 60072.5862 299.1284 LDB: ============= START OF LOAD BALANCING ============== 1985.48 LDB: ============== END OF LOAD BALANCING =============== 1985.48 LDB: =============== DONE WITH MIGRATION ================ 1985.48 PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 ENERGY: 96400 3911.7396 6619.6680 5500.0068 1236.8532 -38.3803 -1222.5770 0.0000 36781.0568 7183.2917 59971.6587 298.6942 52788.3671 60036.9737 298.8544 PRESSURE: 96500 0 0 0 0 0 0 0 0 0 GPRESSURE: 96500 0 0 0 0 0 0 0 0 0 PRESSAVG: 96500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96500 0 0 0 0 0 0 0 0 0 ENERGY: 96500 3882.6998 6643.5367 5437.3697 1251.7346 -41.6238 -1179.4078 0.0000 36792.7699 7147.8609 59934.9401 297.2209 52787.0792 59996.8524 297.8752 PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 ENERGY: 96600 3826.4702 6679.4641 5479.9408 1235.5927 -40.2331 -1188.7595 0.0000 36776.3385 7188.7561 59957.5698 298.9214 52768.8137 60022.9713 297.3362 PRESSURE: 96700 0 0 0 0 0 0 0 0 0 GPRESSURE: 96700 0 0 0 0 0 0 0 0 0 PRESSAVG: 96700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96700 0 0 0 0 0 0 0 0 0 ENERGY: 96700 3845.4697 6765.1784 5537.1939 1204.8045 -40.3267 -1276.7881 0.0000 36800.8908 7116.2005 59952.6231 295.9044 52836.4225 60013.3967 299.0131 PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 ENERGY: 96800 3945.8858 6636.4156 5495.4067 1236.2551 -40.4263 -1259.9648 0.0000 36797.5347 7117.8225 59928.9293 295.9718 52811.1068 59988.2529 297.8816 PRESSURE: 96900 0 0 0 0 0 0 0 0 0 GPRESSURE: 96900 0 0 0 0 0 0 0 0 0 PRESSAVG: 96900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96900 0 0 0 0 0 0 0 0 0 ENERGY: 96900 3896.8972 6616.0828 5493.9242 1225.8337 -41.7579 -1148.8712 0.0000 36782.4399 7128.3422 59952.8910 296.4093 52824.5488 60008.8728 298.2089 PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 1989.13, 0.0201847/step Wall: 1997.47, 0.0202618/step, 2.27945 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 3864.1526 6562.0425 5478.7419 1275.4709 -41.1492 -1200.4970 0.0000 36775.0370 7258.0193 59971.8180 301.8015 52713.7987 60033.2636 298.4051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 3919.6539 6640.9545 5477.7906 1227.9251 -41.4420 -1187.9656 0.0000 36739.0927 7172.6212 59948.6305 298.2505 52776.0093 60014.6244 299.2381 PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 ENERGY: 97200 3940.3846 6636.4954 5451.5007 1223.4545 -42.6991 -1237.9021 0.0000 36758.0509 7210.4357 59939.7205 299.8229 52729.2849 60000.6443 297.7841 PRESSURE: 97300 0 0 0 0 0 0 0 0 0 GPRESSURE: 97300 0 0 0 0 0 0 0 0 0 PRESSAVG: 97300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97300 0 0 0 0 0 0 0 0 0 ENERGY: 97300 3978.4900 6685.7526 5441.5004 1233.5536 -43.1608 -1259.0350 0.0000 36758.5999 7129.0213 59924.7220 296.4375 52795.7008 59990.1610 297.8028 PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 ENERGY: 97400 3951.5564 6676.0541 5484.4579 1214.5404 -42.0087 -1179.5635 0.0000 36759.8089 7088.9974 59953.8428 294.7732 52864.8454 60014.6709 297.7822 PRESSURE: 97500 0 0 0 0 0 0 0 0 0 GPRESSURE: 97500 0 0 0 0 0 0 0 0 0 PRESSAVG: 97500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97500 0 0 0 0 0 0 0 0 0 ENERGY: 97500 3965.9999 6633.3959 5449.3241 1210.8947 -42.0564 -1219.0281 0.0000 36787.9529 7162.6356 59949.1186 297.8352 52786.4830 60016.0540 298.3747 PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 ENERGY: 97600 3955.8991 6614.6410 5453.6243 1201.1888 -40.8520 -1153.8361 0.0000 36781.4712 7137.9372 59950.0736 296.8082 52812.1364 60008.6184 298.4233 PRESSURE: 97700 0 0 0 0 0 0 0 0 0 GPRESSURE: 97700 0 0 0 0 0 0 0 0 0 PRESSAVG: 97700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97700 0 0 0 0 0 0 0 0 0 ENERGY: 97700 3886.2925 6660.8531 5474.7602 1217.4285 -38.6256 -1130.2864 0.0000 36781.4569 7050.2428 59902.1218 293.1618 52851.8791 59966.4986 296.7678 PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 ENERGY: 97800 3911.4243 6740.4008 5491.0304 1213.0066 -38.0423 -1297.1056 0.0000 36788.0588 7090.4009 59899.1738 294.8316 52808.7729 59954.5110 296.0233 PRESSURE: 97900 0 0 0 0 0 0 0 0 0 GPRESSURE: 97900 0 0 0 0 0 0 0 0 0 PRESSAVG: 97900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97900 0 0 0 0 0 0 0 0 0 ENERGY: 97900 3914.6381 6642.9841 5460.0385 1189.8332 -39.6252 -1188.8540 0.0000 36773.3419 7138.8479 59891.2045 296.8461 52752.3566 59955.9687 295.8286 PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 TIMING: 98000 CPU: 2009.05, 0.0199219/step Wall: 2017.47, 0.02/step, 2.24444 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 3917.5958 6675.1491 5496.4702 1196.0052 -41.1636 -1233.6913 0.0000 36791.7524 7156.5628 59958.6806 297.5827 52802.1178 60023.7592 297.1093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 3874.7455 6719.8703 5476.7005 1195.6957 -41.2771 -1276.9419 0.0000 36820.0371 7146.7136 59915.5437 297.1732 52768.8300 59971.3542 298.0371 PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 ENERGY: 98200 3894.6897 6629.0025 5460.2347 1223.5081 -42.5312 -1181.6785 0.0000 36791.0414 7176.9059 59951.1725 298.4286 52774.2666 60012.7476 298.3213 PRESSURE: 98300 0 0 0 0 0 0 0 0 0 GPRESSURE: 98300 0 0 0 0 0 0 0 0 0 PRESSAVG: 98300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98300 0 0 0 0 0 0 0 0 0 ENERGY: 98300 3820.6484 6691.0557 5446.4023 1206.3847 -43.3956 -1157.0092 0.0000 36783.1430 7235.7207 59982.9501 300.8743 52747.2293 60046.0877 298.5656 PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 ENERGY: 98400 3854.5675 6780.6230 5462.2037 1234.2101 -42.3194 -1261.5872 0.0000 36769.5034 7121.0010 59918.2022 296.1040 52797.2012 59977.7894 298.5083 PRESSURE: 98500 0 0 0 0 0 0 0 0 0 GPRESSURE: 98500 0 0 0 0 0 0 0 0 0 PRESSAVG: 98500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98500 0 0 0 0 0 0 0 0 0 ENERGY: 98500 3908.0181 6708.3683 5490.4895 1208.2703 -42.0297 -1256.4703 0.0000 36781.7554 7128.6137 59927.0153 296.4206 52798.4016 59991.9005 297.5685 PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 ENERGY: 98600 3918.5633 6665.4391 5541.0047 1223.9295 -40.9170 -1209.9128 0.0000 36755.5945 7059.2529 59912.9541 293.5364 52853.7012 59971.8197 298.2601 PRESSURE: 98700 0 0 0 0 0 0 0 0 0 GPRESSURE: 98700 0 0 0 0 0 0 0 0 0 PRESSAVG: 98700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98700 0 0 0 0 0 0 0 0 0 ENERGY: 98700 3899.9667 6704.8927 5509.3224 1209.4760 -41.3095 -1216.2187 0.0000 36777.8333 7063.5215 59907.4845 293.7139 52843.9629 59965.0459 297.6786 PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 ENERGY: 98800 3894.8158 6666.3798 5472.7342 1237.9995 -42.4606 -1268.0755 0.0000 36767.3211 7199.0672 59927.7815 299.3501 52728.7143 60001.2230 296.5074 PRESSURE: 98900 0 0 0 0 0 0 0 0 0 GPRESSURE: 98900 0 0 0 0 0 0 0 0 0 PRESSAVG: 98900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98900 0 0 0 0 0 0 0 0 0 ENERGY: 98900 3933.8365 6653.6240 5426.3432 1231.8584 -40.5831 -1183.5484 0.0000 36753.4631 7221.9909 59996.9846 300.3033 52774.9937 60058.9640 298.6146 PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 2029.07, 0.0200194/step Wall: 2037.59, 0.0201198/step, 2.2523 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 3907.1043 6612.4927 5468.5721 1220.8937 -40.3386 -1271.0862 0.0000 36793.2600 7320.3385 60011.2365 304.3928 52690.8980 60076.0948 300.1799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 3859.1279 6675.3559 5501.6132 1219.1549 -40.6643 -1214.3440 0.0000 36775.0455 7185.8271 59961.1161 298.7996 52775.2890 60029.5552 298.4944 PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 ENERGY: 99200 4019.9945 6713.3349 5484.2502 1223.7859 -42.6978 -1282.5734 0.0000 36754.5054 7148.6801 60019.2798 297.2550 52870.5997 60087.9542 298.6409 PRESSURE: 99300 0 0 0 0 0 0 0 0 0 GPRESSURE: 99300 0 0 0 0 0 0 0 0 0 PRESSAVG: 99300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99300 0 0 0 0 0 0 0 0 0 ENERGY: 99300 3912.6671 6601.6937 5472.1953 1194.7374 -40.7539 -1241.0350 0.0000 36789.9632 7292.3421 59981.8099 303.2287 52689.4678 60045.4541 299.2477 PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 ENERGY: 99400 3926.0608 6674.3304 5379.0145 1256.8245 -39.7436 -1194.9134 0.0000 36792.7965 7188.2606 59982.6301 298.9008 52794.3696 60049.9671 298.9234 PRESSURE: 99500 0 0 0 0 0 0 0 0 0 GPRESSURE: 99500 0 0 0 0 0 0 0 0 0 PRESSAVG: 99500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99500 0 0 0 0 0 0 0 0 0 ENERGY: 99500 3912.8653 6601.4927 5463.6598 1221.1503 -40.9300 -1173.4517 0.0000 36780.9939 7184.4599 59950.2403 298.7427 52765.7804 60018.6718 298.0334 PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 ENERGY: 99600 4046.2132 6591.5599 5498.7916 1236.5230 -39.2628 -1213.6093 0.0000 36781.3084 7106.0091 60007.5330 295.4806 52901.5239 60065.8567 298.4764 PRESSURE: 99700 0 0 0 0 0 0 0 0 0 GPRESSURE: 99700 0 0 0 0 0 0 0 0 0 PRESSAVG: 99700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99700 0 0 0 0 0 0 0 0 0 ENERGY: 99700 3974.9035 6597.1614 5480.0469 1278.8813 -40.9698 -1197.6877 0.0000 36786.5871 7209.8135 60088.7362 299.7970 52878.9228 60153.2351 299.5622 PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 ENERGY: 99800 3868.5384 6675.6092 5467.8137 1195.4073 -41.6088 -1150.2026 0.0000 36773.5235 7211.0524 60000.1331 299.8485 52789.0806 60067.2819 300.4026 PRESSURE: 99900 0 0 0 0 0 0 0 0 0 GPRESSURE: 99900 0 0 0 0 0 0 0 0 0 PRESSAVG: 99900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99900 0 0 0 0 0 0 0 0 0 ENERGY: 99900 3902.5570 6700.4610 5423.1451 1239.5462 -41.9611 -1189.8240 0.0000 36796.3915 7139.8059 59970.1216 296.8860 52830.3157 60033.2335 300.2212 PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 2049.24, 0.0201715/step Wall: 2057.84, 0.0202466/step, 2.26088 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 3958.0574 6694.8222 5448.6334 1215.3807 -40.4493 -1239.4568 0.0000 36823.3365 7129.0808 59989.4048 296.4400 52860.3240 60050.6327 298.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100100 0 0 0 0 0 0 0 0 0 ENERGY: 100100 3899.9208 6555.6482 5468.2988 1258.6899 -39.3727 -1226.9012 0.0000 36831.6517 7241.9908 59989.9263 301.1350 52747.9355 60060.5361 298.5149 PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 PRESSAVG: 100200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100200 0 0 0 0 0 0 0 0 0 ENERGY: 100200 4011.2480 6568.7110 5411.0784 1208.0171 -42.2564 -1228.9298 0.0000 36845.8502 7232.7158 60006.4343 300.7493 52773.7185 60068.6013 299.2667 LDB: ============= START OF LOAD BALANCING ============== 2064.02 LDB: ============== END OF LOAD BALANCING =============== 2064.02 LDB: =============== DONE WITH MIGRATION ================ 2064.02 PRESSURE: 100300 0 0 0 0 0 0 0 0 0 GPRESSURE: 100300 0 0 0 0 0 0 0 0 0 PRESSAVG: 100300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100300 0 0 0 0 0 0 0 0 0 ENERGY: 100300 3984.7556 6643.8996 5431.3924 1234.0079 -41.6358 -1192.0017 0.0000 36815.1829 7113.1186 59988.7195 295.7762 52875.6009 60045.0046 299.6305 LDB: ============= START OF LOAD BALANCING ============== 2066.06 LDB: ============== END OF LOAD BALANCING =============== 2066.06 LDB: =============== DONE WITH MIGRATION ================ 2066.06 PRESSURE: 100400 0 0 0 0 0 0 0 0 0 GPRESSURE: 100400 0 0 0 0 0 0 0 0 0 PRESSAVG: 100400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100400 0 0 0 0 0 0 0 0 0 ENERGY: 100400 3971.3669 6602.7098 5446.9774 1201.0469 -42.7311 -1200.7221 0.0000 36779.0212 7257.3518 60015.0210 301.7737 52757.6692 60075.5622 299.2247 PRESSURE: 100500 0 0 0 0 0 0 0 0 0 GPRESSURE: 100500 0 0 0 0 0 0 0 0 0 PRESSAVG: 100500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100500 0 0 0 0 0 0 0 0 0 ENERGY: 100500 3981.6316 6740.9453 5429.3815 1226.7955 -42.0611 -1207.5326 0.0000 36803.4790 7100.0883 60032.7275 295.2344 52932.6392 60093.6474 299.7112 PRESSURE: 100600 0 0 0 0 0 0 0 0 0 GPRESSURE: 100600 0 0 0 0 0 0 0 0 0 PRESSAVG: 100600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100600 0 0 0 0 0 0 0 0 0 ENERGY: 100600 3937.8251 6633.6912 5506.8701 1232.9186 -42.1369 -1197.8636 0.0000 36799.8419 7124.5643 59995.7107 296.2522 52871.1464 60060.6499 298.6165 PRESSURE: 100700 0 0 0 0 0 0 0 0 0 GPRESSURE: 100700 0 0 0 0 0 0 0 0 0 PRESSAVG: 100700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100700 0 0 0 0 0 0 0 0 0 ENERGY: 100700 3955.2198 6731.9492 5476.6337 1196.9777 -42.1488 -1231.4176 0.0000 36794.9034 7121.9274 60004.0449 296.1425 52882.1175 60061.1565 300.2189 PRESSURE: 100800 0 0 0 0 0 0 0 0 0 GPRESSURE: 100800 0 0 0 0 0 0 0 0 0 PRESSAVG: 100800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100800 0 0 0 0 0 0 0 0 0 ENERGY: 100800 3903.8891 6592.1495 5495.0977 1226.7877 -43.0360 -1149.0123 0.0000 36771.3000 7235.0820 60032.2577 300.8477 52797.1757 60100.2426 298.7799 PRESSURE: 100900 0 0 0 0 0 0 0 0 0 GPRESSURE: 100900 0 0 0 0 0 0 0 0 0 PRESSAVG: 100900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100900 0 0 0 0 0 0 0 0 0 ENERGY: 100900 3904.7348 6703.3321 5498.2226 1196.6009 -41.8274 -1240.9284 0.0000 36777.6346 7198.7642 59996.5334 299.3375 52797.7692 60058.0133 299.7816 PRESSURE: 101000 0 0 0 0 0 0 0 0 0 GPRESSURE: 101000 0 0 0 0 0 0 0 0 0 PRESSAVG: 101000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101000 0 0 0 0 0 0 0 0 0 TIMING: 101000 CPU: 2069.39, 0.0201504/step Wall: 2078.07, 0.0202287/step, 2.25325 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 3915.2473 6734.5502 5483.8587 1214.3346 -41.8918 -1219.6754 0.0000 36784.3284 7189.5076 60060.2595 298.9526 52870.7519 60118.0320 300.5205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101100 0 0 0 0 0 0 0 0 0 GPRESSURE: 101100 0 0 0 0 0 0 0 0 0 PRESSAVG: 101100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101100 0 0 0 0 0 0 0 0 0 ENERGY: 101100 3997.0400 6653.4286 5483.6671 1187.0575 -42.4947 -1244.9832 0.0000 36763.0013 7237.0603 60033.7769 300.9300 52796.7166 60094.8334 300.2977 PRESSURE: 101200 0 0 0 0 0 0 0 0 0 GPRESSURE: 101200 0 0 0 0 0 0 0 0 0 PRESSAVG: 101200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101200 0 0 0 0 0 0 0 0 0 ENERGY: 101200 3905.2251 6679.0949 5455.1425 1200.2346 -41.2859 -1169.4251 0.0000 36736.3410 7221.9768 59987.3038 300.3028 52765.3271 60050.1151 299.7683 PRESSURE: 101300 0 0 0 0 0 0 0 0 0 GPRESSURE: 101300 0 0 0 0 0 0 0 0 0 PRESSAVG: 101300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101300 0 0 0 0 0 0 0 0 0 ENERGY: 101300 3860.8230 6769.7481 5487.2574 1194.4686 -42.7103 -1278.1023 0.0000 36766.5715 7197.8974 59955.9535 299.3015 52758.0561 60017.8215 298.9973 PRESSURE: 101400 0 0 0 0 0 0 0 0 0 GPRESSURE: 101400 0 0 0 0 0 0 0 0 0 PRESSAVG: 101400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101400 0 0 0 0 0 0 0 0 0 ENERGY: 101400 3906.4111 6679.9711 5510.3422 1210.7880 -43.4162 -1235.4115 0.0000 36793.2133 7177.6657 59999.5638 298.4602 52821.8981 60064.3876 300.0141 PRESSURE: 101500 0 0 0 0 0 0 0 0 0 GPRESSURE: 101500 0 0 0 0 0 0 0 0 0 PRESSAVG: 101500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101500 0 0 0 0 0 0 0 0 0 ENERGY: 101500 3915.8431 6647.9487 5471.9638 1199.5479 -41.9838 -1176.0909 0.0000 36775.1922 7173.5214 59965.9424 298.2879 52792.4210 60028.1553 298.9765 PRESSURE: 101600 0 0 0 0 0 0 0 0 0 GPRESSURE: 101600 0 0 0 0 0 0 0 0 0 PRESSAVG: 101600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101600 0 0 0 0 0 0 0 0 0 ENERGY: 101600 3904.9546 6625.2413 5489.2470 1224.6938 -40.7203 -1266.6351 0.0000 36792.6440 7283.9361 60013.3615 302.8791 52729.4254 60073.0611 298.9837 PRESSURE: 101700 0 0 0 0 0 0 0 0 0 GPRESSURE: 101700 0 0 0 0 0 0 0 0 0 PRESSAVG: 101700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101700 0 0 0 0 0 0 0 0 0 ENERGY: 101700 3937.9613 6601.5487 5452.5409 1206.0925 -43.2944 -1272.8099 0.0000 36822.1853 7203.0464 59907.2706 299.5156 52704.2243 59975.9900 299.0784 PRESSURE: 101800 0 0 0 0 0 0 0 0 0 GPRESSURE: 101800 0 0 0 0 0 0 0 0 0 PRESSAVG: 101800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101800 0 0 0 0 0 0 0 0 0 ENERGY: 101800 3938.0956 6597.1422 5444.5991 1217.7352 -41.9218 -1217.2270 0.0000 36841.3553 7104.5613 59884.3399 295.4204 52779.7786 59941.3569 296.3137 PRESSURE: 101900 0 0 0 0 0 0 0 0 0 GPRESSURE: 101900 0 0 0 0 0 0 0 0 0 PRESSAVG: 101900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101900 0 0 0 0 0 0 0 0 0 ENERGY: 101900 3907.5033 6603.8982 5437.2208 1240.0893 -39.5831 -1196.4202 0.0000 36823.6903 7124.2513 59900.6498 296.2392 52776.3985 59961.2117 296.9975 PRESSURE: 102000 0 0 0 0 0 0 0 0 0 GPRESSURE: 102000 0 0 0 0 0 0 0 0 0 PRESSAVG: 102000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102000 0 0 0 0 0 0 0 0 0 TIMING: 102000 CPU: 2089.67, 0.0202728/step Wall: 2098.42, 0.0203495/step, 2.26105 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 3918.9231 6622.6570 5459.8145 1212.0725 -40.3066 -1281.5032 0.0000 36822.9869 7212.5777 59927.2219 299.9119 52714.6442 59986.8327 297.5213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102100 0 0 0 0 0 0 0 0 0 GPRESSURE: 102100 0 0 0 0 0 0 0 0 0 PRESSAVG: 102100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102100 0 0 0 0 0 0 0 0 0 ENERGY: 102100 3955.3018 6574.2714 5451.1938 1262.6293 -42.5899 -1191.1294 0.0000 36832.9432 7004.0375 59846.6576 291.2405 52842.6202 59907.6238 297.7338 PRESSURE: 102200 0 0 0 0 0 0 0 0 0 GPRESSURE: 102200 0 0 0 0 0 0 0 0 0 PRESSAVG: 102200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102200 0 0 0 0 0 0 0 0 0 ENERGY: 102200 3908.9254 6659.2475 5440.4672 1226.8743 -42.2492 -1258.6233 0.0000 36805.3746 7132.0173 59872.0337 296.5621 52740.0164 59930.1253 295.9307 PRESSURE: 102300 0 0 0 0 0 0 0 0 0 GPRESSURE: 102300 0 0 0 0 0 0 0 0 0 PRESSAVG: 102300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102300 0 0 0 0 0 0 0 0 0 ENERGY: 102300 3868.6964 6666.1229 5453.8588 1168.6959 -43.7759 -1157.2281 0.0000 36806.6893 7185.1708 59948.2301 298.7723 52763.0592 60010.9799 297.8104 PRESSURE: 102400 0 0 0 0 0 0 0 0 0 GPRESSURE: 102400 0 0 0 0 0 0 0 0 0 PRESSAVG: 102400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102400 0 0 0 0 0 0 0 0 0 ENERGY: 102400 3896.6756 6676.1124 5469.0323 1213.7369 -42.9923 -1231.4750 0.0000 36847.7818 7162.2151 59991.0869 297.8178 52828.8719 60051.8549 298.2646 PRESSURE: 102500 0 0 0 0 0 0 0 0 0 GPRESSURE: 102500 0 0 0 0 0 0 0 0 0 PRESSAVG: 102500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102500 0 0 0 0 0 0 0 0 0 ENERGY: 102500 3921.9070 6662.8093 5425.7970 1217.9698 -43.7112 -1238.7550 0.0000 36840.8891 7117.5650 59904.4708 295.9611 52786.9059 59967.7887 297.7309 PRESSURE: 102600 0 0 0 0 0 0 0 0 0 GPRESSURE: 102600 0 0 0 0 0 0 0 0 0 PRESSAVG: 102600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102600 0 0 0 0 0 0 0 0 0 ENERGY: 102600 3998.6493 6534.9942 5425.5321 1248.5628 -45.0650 -1192.1696 0.0000 36809.2670 7082.9517 59862.7226 294.5219 52779.7709 59920.0442 297.0622 PRESSURE: 102700 0 0 0 0 0 0 0 0 0 GPRESSURE: 102700 0 0 0 0 0 0 0 0 0 PRESSAVG: 102700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102700 0 0 0 0 0 0 0 0 0 ENERGY: 102700 3975.0928 6706.3560 5439.2706 1212.1798 -42.8396 -1172.3746 0.0000 36776.5458 7130.1336 60024.3644 296.4838 52894.2307 60085.0891 297.2731 PRESSURE: 102800 0 0 0 0 0 0 0 0 0 GPRESSURE: 102800 0 0 0 0 0 0 0 0 0 PRESSAVG: 102800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102800 0 0 0 0 0 0 0 0 0 ENERGY: 102800 3921.6865 6659.7576 5442.7480 1206.2708 -43.5694 -1200.7620 0.0000 36767.1842 7190.5526 59943.8683 298.9961 52753.3156 60009.8641 298.6201 PRESSURE: 102900 0 0 0 0 0 0 0 0 0 GPRESSURE: 102900 0 0 0 0 0 0 0 0 0 PRESSAVG: 102900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102900 0 0 0 0 0 0 0 0 0 ENERGY: 102900 3947.4372 6695.3816 5414.9216 1189.6175 -42.3483 -1202.6614 0.0000 36786.6083 7170.7628 59959.7193 298.1732 52788.9565 60020.5851 298.7664 PRESSURE: 103000 0 0 0 0 0 0 0 0 0 GPRESSURE: 103000 0 0 0 0 0 0 0 0 0 PRESSAVG: 103000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103000 0 0 0 0 0 0 0 0 0 TIMING: 103000 CPU: 2109.88, 0.0202153/step Wall: 2118.73, 0.020313/step, 2.25136 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 3832.5430 6666.8059 5483.4226 1220.2750 -41.4623 -1250.5009 0.0000 36818.7689 7241.4807 59971.3330 301.1138 52729.8523 60033.4036 299.1785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103100 0 0 0 0 0 0 0 0 0 GPRESSURE: 103100 0 0 0 0 0 0 0 0 0 PRESSAVG: 103100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103100 0 0 0 0 0 0 0 0 0 ENERGY: 103100 3952.7778 6700.6192 5493.9936 1213.7523 -40.7422 -1312.0273 0.0000 36833.4693 7136.8238 59978.6664 296.7619 52841.8427 60039.0953 299.5765 PRESSURE: 103200 0 0 0 0 0 0 0 0 0 GPRESSURE: 103200 0 0 0 0 0 0 0 0 0 PRESSAVG: 103200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103200 0 0 0 0 0 0 0 0 0 ENERGY: 103200 3958.9936 6664.5243 5431.0624 1204.4911 -41.5212 -1213.8854 0.0000 36782.1681 7303.1662 60088.9992 303.6788 52785.8331 60152.3077 299.3331 PRESSURE: 103300 0 0 0 0 0 0 0 0 0 GPRESSURE: 103300 0 0 0 0 0 0 0 0 0 PRESSAVG: 103300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103300 0 0 0 0 0 0 0 0 0 ENERGY: 103300 3941.1925 6747.4506 5516.4067 1260.8772 -40.6450 -1253.9118 0.0000 36773.0699 7110.2399 60054.6800 295.6565 52944.4401 60118.7723 300.4304 PRESSURE: 103400 0 0 0 0 0 0 0 0 0 GPRESSURE: 103400 0 0 0 0 0 0 0 0 0 PRESSAVG: 103400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103400 0 0 0 0 0 0 0 0 0 ENERGY: 103400 3896.7031 6694.9629 5442.2508 1223.9535 -42.2268 -1204.5931 0.0000 36760.9879 7180.4833 59952.5217 298.5774 52772.0383 60016.9108 299.3418 PRESSURE: 103500 0 0 0 0 0 0 0 0 0 GPRESSURE: 103500 0 0 0 0 0 0 0 0 0 PRESSAVG: 103500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103500 0 0 0 0 0 0 0 0 0 ENERGY: 103500 3915.0776 6738.2520 5544.8407 1270.6270 -41.5074 -1196.0018 0.0000 36745.3069 7106.3639 60082.9589 295.4954 52976.5950 60145.4193 300.6968 PRESSURE: 103600 0 0 0 0 0 0 0 0 0 GPRESSURE: 103600 0 0 0 0 0 0 0 0 0 PRESSAVG: 103600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103600 0 0 0 0 0 0 0 0 0 ENERGY: 103600 3912.8694 6613.2983 5492.0750 1200.3123 -40.8245 -1145.5929 0.0000 36741.2576 7260.9703 60034.3654 301.9242 52773.3951 60101.0301 301.0645 PRESSURE: 103700 0 0 0 0 0 0 0 0 0 GPRESSURE: 103700 0 0 0 0 0 0 0 0 0 PRESSAVG: 103700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103700 0 0 0 0 0 0 0 0 0 ENERGY: 103700 4042.1141 6656.4130 5473.1308 1244.6782 -41.5275 -1240.3240 0.0000 36752.4341 7127.0984 60014.0170 296.3575 52886.9186 60076.7336 299.4018 PRESSURE: 103800 0 0 0 0 0 0 0 0 0 GPRESSURE: 103800 0 0 0 0 0 0 0 0 0 PRESSAVG: 103800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103800 0 0 0 0 0 0 0 0 0 ENERGY: 103800 3962.0930 6716.0116 5453.4186 1196.3466 -40.3196 -1272.5735 0.0000 36772.6718 7274.9602 60062.6087 302.5059 52787.6486 60128.9795 300.3821 PRESSURE: 103900 0 0 0 0 0 0 0 0 0 GPRESSURE: 103900 0 0 0 0 0 0 0 0 0 PRESSAVG: 103900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103900 0 0 0 0 0 0 0 0 0 ENERGY: 103900 3996.2918 6627.7227 5487.6452 1261.3698 -39.6312 -1243.1423 0.0000 36750.0008 7204.3242 60044.5811 299.5687 52840.2568 60106.0505 300.5722 PRESSURE: 104000 0 0 0 0 0 0 0 0 0 GPRESSURE: 104000 0 0 0 0 0 0 0 0 0 PRESSAVG: 104000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104000 0 0 0 0 0 0 0 0 0 TIMING: 104000 CPU: 2130.11, 0.0202294/step Wall: 2139.04, 0.020307/step, 2.24505 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 3869.3840 6701.3065 5520.6701 1209.3889 -40.3806 -1201.4331 0.0000 36757.4401 7223.9818 60040.3579 300.3861 52816.3761 60108.2513 300.2401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104100 0 0 0 0 0 0 0 0 0 GPRESSURE: 104100 0 0 0 0 0 0 0 0 0 PRESSAVG: 104100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104100 0 0 0 0 0 0 0 0 0 ENERGY: 104100 3947.7281 6669.2510 5470.2748 1238.2606 -41.0103 -1249.0114 0.0000 36786.9100 7254.1375 60076.5404 301.6401 52822.4029 60144.3142 300.2030 PRESSURE: 104200 0 0 0 0 0 0 0 0 0 GPRESSURE: 104200 0 0 0 0 0 0 0 0 0 PRESSAVG: 104200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104200 0 0 0 0 0 0 0 0 0 ENERGY: 104200 3922.9952 6673.1967 5499.9133 1243.2650 -41.6228 -1214.1189 0.0000 36783.5894 7241.2833 60108.5011 301.1056 52867.2178 60169.5974 301.4762 LDB: ============= START OF LOAD BALANCING ============== 2145.23 LDB: ============== END OF LOAD BALANCING =============== 2145.23 LDB: =============== DONE WITH MIGRATION ================ 2145.23 PRESSURE: 104300 0 0 0 0 0 0 0 0 0 GPRESSURE: 104300 0 0 0 0 0 0 0 0 0 PRESSAVG: 104300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104300 0 0 0 0 0 0 0 0 0 ENERGY: 104300 4000.6156 6790.0325 5520.4585 1251.5660 -43.6497 -1341.4436 0.0000 36754.1797 7238.6752 60170.4342 300.9971 52931.7590 60236.2204 302.4161 LDB: ============= START OF LOAD BALANCING ============== 2147.28 LDB: ============== END OF LOAD BALANCING =============== 2147.28 LDB: =============== DONE WITH MIGRATION ================ 2147.28 PRESSURE: 104400 0 0 0 0 0 0 0 0 0 GPRESSURE: 104400 0 0 0 0 0 0 0 0 0 PRESSAVG: 104400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104400 0 0 0 0 0 0 0 0 0 ENERGY: 104400 3976.7126 6733.5542 5520.1038 1232.0836 -41.6982 -1178.2896 0.0000 36727.2492 7208.9011 60178.6167 299.7591 52969.7157 60232.6427 303.9433 PRESSURE: 104500 0 0 0 0 0 0 0 0 0 GPRESSURE: 104500 0 0 0 0 0 0 0 0 0 PRESSAVG: 104500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104500 0 0 0 0 0 0 0 0 0 ENERGY: 104500 3932.3193 6632.5806 5479.2282 1261.5740 -40.5120 -1132.7252 0.0000 36745.9204 7278.6535 60157.0388 302.6595 52878.3853 60222.1365 303.0266 PRESSURE: 104600 0 0 0 0 0 0 0 0 0 GPRESSURE: 104600 0 0 0 0 0 0 0 0 0 PRESSAVG: 104600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104600 0 0 0 0 0 0 0 0 0 ENERGY: 104600 3981.7522 6784.3294 5471.7580 1211.1808 -42.4747 -1233.7713 0.0000 36760.0618 7222.9446 60155.7809 300.3430 52932.8362 60216.3378 302.1572 PRESSURE: 104700 0 0 0 0 0 0 0 0 0 GPRESSURE: 104700 0 0 0 0 0 0 0 0 0 PRESSAVG: 104700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104700 0 0 0 0 0 0 0 0 0 ENERGY: 104700 3961.9051 6724.3099 5447.6121 1245.5177 -44.2421 -1230.3364 0.0000 36767.0154 7203.8866 60075.6683 299.5505 52871.7817 60135.0172 301.5666 PRESSURE: 104800 0 0 0 0 0 0 0 0 0 GPRESSURE: 104800 0 0 0 0 0 0 0 0 0 PRESSAVG: 104800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104800 0 0 0 0 0 0 0 0 0 ENERGY: 104800 3985.0927 6712.0617 5400.3582 1231.3584 -42.9305 -1207.7721 0.0000 36753.1523 7208.4364 60039.7571 299.7397 52831.3207 60101.1349 300.0306 PRESSURE: 104900 0 0 0 0 0 0 0 0 0 GPRESSURE: 104900 0 0 0 0 0 0 0 0 0 PRESSAVG: 104900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104900 0 0 0 0 0 0 0 0 0 ENERGY: 104900 3982.6019 6763.1110 5441.5800 1207.5232 -42.0982 -1254.3190 0.0000 36731.5129 7118.3746 59948.2864 295.9948 52829.9118 60007.8077 300.4649 PRESSURE: 105000 0 0 0 0 0 0 0 0 0 GPRESSURE: 105000 0 0 0 0 0 0 0 0 0 PRESSAVG: 105000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105000 0 0 0 0 0 0 0 0 0 TIMING: 105000 CPU: 2150.34, 0.020231/step Wall: 2159.35, 0.0203082/step, 2.23955 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 3930.8604 6739.9396 5429.6180 1193.7426 -42.8928 -1231.5148 0.0000 36756.2142 7305.0272 60080.9943 303.7561 52775.9671 60144.6470 300.1806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105100 0 0 0 0 0 0 0 0 0 GPRESSURE: 105100 0 0 0 0 0 0 0 0 0 PRESSAVG: 105100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105100 0 0 0 0 0 0 0 0 0 ENERGY: 105100 3951.1070 6752.9584 5439.0764 1213.2257 -40.3372 -1205.3953 0.0000 36759.2074 7162.3914 60032.2340 297.8251 52869.8425 60090.4754 300.9552 PRESSURE: 105200 0 0 0 0 0 0 0 0 0 GPRESSURE: 105200 0 0 0 0 0 0 0 0 0 PRESSAVG: 105200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105200 0 0 0 0 0 0 0 0 0 ENERGY: 105200 3966.6815 6717.4799 5426.0230 1241.8884 -41.0857 -1238.0004 0.0000 36750.0293 7197.3233 60020.3392 299.2776 52823.0159 60082.3933 300.5315 PRESSURE: 105300 0 0 0 0 0 0 0 0 0 GPRESSURE: 105300 0 0 0 0 0 0 0 0 0 PRESSAVG: 105300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105300 0 0 0 0 0 0 0 0 0 ENERGY: 105300 3942.8419 6758.2857 5396.1404 1197.6053 -41.4056 -1210.6464 0.0000 36765.6188 7173.4174 59981.8574 298.2836 52808.4400 60048.6833 299.2186 PRESSURE: 105400 0 0 0 0 0 0 0 0 0 GPRESSURE: 105400 0 0 0 0 0 0 0 0 0 PRESSAVG: 105400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105400 0 0 0 0 0 0 0 0 0 ENERGY: 105400 3922.5771 6668.7928 5507.2123 1220.4580 -42.1767 -1246.6480 0.0000 36786.1411 7206.7516 60023.1082 299.6697 52816.3566 60090.3259 299.6261 PRESSURE: 105500 0 0 0 0 0 0 0 0 0 GPRESSURE: 105500 0 0 0 0 0 0 0 0 0 PRESSAVG: 105500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105500 0 0 0 0 0 0 0 0 0 ENERGY: 105500 3898.1724 6753.5438 5477.6380 1223.7946 -41.0757 -1241.2344 0.0000 36775.5326 7176.7678 60023.1391 298.4229 52846.3713 60078.6946 298.8140 PRESSURE: 105600 0 0 0 0 0 0 0 0 0 GPRESSURE: 105600 0 0 0 0 0 0 0 0 0 PRESSAVG: 105600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105600 0 0 0 0 0 0 0 0 0 ENERGY: 105600 3850.7102 6652.1542 5485.0126 1245.0644 -38.8405 -1242.4902 0.0000 36750.7597 7231.7209 59934.0915 300.7079 52702.3706 60002.9352 298.6170 PRESSURE: 105700 0 0 0 0 0 0 0 0 0 GPRESSURE: 105700 0 0 0 0 0 0 0 0 0 PRESSAVG: 105700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105700 0 0 0 0 0 0 0 0 0 ENERGY: 105700 3988.9138 6685.1055 5450.1723 1227.1925 -39.8356 -1246.3337 0.0000 36748.6281 7212.0226 60025.8654 299.8889 52813.8428 60089.2737 299.5232 PRESSURE: 105800 0 0 0 0 0 0 0 0 0 GPRESSURE: 105800 0 0 0 0 0 0 0 0 0 PRESSAVG: 105800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105800 0 0 0 0 0 0 0 0 0 ENERGY: 105800 3989.6673 6727.1593 5414.3844 1207.2213 -40.7152 -1198.1951 0.0000 36786.8656 7224.8941 60111.2817 300.4241 52886.3876 60174.4901 300.4197 PRESSURE: 105900 0 0 0 0 0 0 0 0 0 GPRESSURE: 105900 0 0 0 0 0 0 0 0 0 PRESSAVG: 105900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105900 0 0 0 0 0 0 0 0 0 ENERGY: 105900 3930.9818 6696.1318 5470.0437 1207.3357 -43.2660 -1243.6614 0.0000 36798.9394 7204.5017 60021.0065 299.5761 52816.5048 60087.1170 299.6242 PRESSURE: 106000 0 0 0 0 0 0 0 0 0 GPRESSURE: 106000 0 0 0 0 0 0 0 0 0 PRESSAVG: 106000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106000 0 0 0 0 0 0 0 0 0 TIMING: 106000 CPU: 2170.58, 0.0202403/step Wall: 2179.7, 0.0203569/step, 2.23926 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 3900.6100 6672.2279 5462.3712 1260.5528 -39.7705 -1259.4173 0.0000 36834.3612 7184.2911 60015.2264 298.7357 52830.9352 60081.1832 299.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106100 0 0 0 0 0 0 0 0 0 GPRESSURE: 106100 0 0 0 0 0 0 0 0 0 PRESSAVG: 106100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106100 0 0 0 0 0 0 0 0 0 ENERGY: 106100 3911.0538 6649.2279 5466.7827 1219.6377 -40.3502 -1262.1459 0.0000 36846.0259 7185.0716 59975.3034 298.7682 52790.2318 60038.8707 298.6306 PRESSURE: 106200 0 0 0 0 0 0 0 0 0 GPRESSURE: 106200 0 0 0 0 0 0 0 0 0 PRESSAVG: 106200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106200 0 0 0 0 0 0 0 0 0 ENERGY: 106200 3912.0869 6704.1667 5459.7060 1242.9499 -41.5037 -1237.8745 0.0000 36814.1937 7192.1764 60045.9016 299.0636 52853.7251 60111.7297 299.5945 PRESSURE: 106300 0 0 0 0 0 0 0 0 0 GPRESSURE: 106300 0 0 0 0 0 0 0 0 0 PRESSAVG: 106300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106300 0 0 0 0 0 0 0 0 0 ENERGY: 106300 3929.2405 6619.2620 5437.6181 1206.2071 -41.1436 -1237.5282 0.0000 36786.9381 7172.5527 59873.1466 298.2476 52700.5939 59932.0620 298.2829 PRESSURE: 106400 0 0 0 0 0 0 0 0 0 GPRESSURE: 106400 0 0 0 0 0 0 0 0 0 PRESSAVG: 106400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106400 0 0 0 0 0 0 0 0 0 ENERGY: 106400 3890.7887 6573.9282 5484.6935 1261.7818 -40.4266 -1224.4266 0.0000 36785.2003 7155.8957 59887.4350 297.5550 52731.5393 59952.2615 297.5098 PRESSURE: 106500 0 0 0 0 0 0 0 0 0 GPRESSURE: 106500 0 0 0 0 0 0 0 0 0 PRESSAVG: 106500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106500 0 0 0 0 0 0 0 0 0 ENERGY: 106500 3945.5428 6769.0216 5467.0221 1203.6355 -42.1107 -1321.8646 0.0000 36790.5230 7111.3065 59923.0762 295.7009 52811.7698 59985.1504 297.5746 PRESSURE: 106600 0 0 0 0 0 0 0 0 0 GPRESSURE: 106600 0 0 0 0 0 0 0 0 0 PRESSAVG: 106600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106600 0 0 0 0 0 0 0 0 0 ENERGY: 106600 3904.1621 6720.6135 5437.8152 1187.0259 -41.9828 -1166.5705 0.0000 36765.4930 7182.6338 59989.1904 298.6668 52806.5566 60049.0687 298.4829 PRESSURE: 106700 0 0 0 0 0 0 0 0 0 GPRESSURE: 106700 0 0 0 0 0 0 0 0 0 PRESSAVG: 106700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106700 0 0 0 0 0 0 0 0 0 ENERGY: 106700 3936.3875 6656.8345 5445.8488 1233.4332 -39.8452 -1214.2024 0.0000 36759.9854 7233.2319 60011.6738 300.7708 52778.4418 60079.7364 300.0406 PRESSURE: 106800 0 0 0 0 0 0 0 0 0 GPRESSURE: 106800 0 0 0 0 0 0 0 0 0 PRESSAVG: 106800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106800 0 0 0 0 0 0 0 0 0 ENERGY: 106800 3909.2986 6743.2744 5495.5634 1194.0978 -40.6357 -1246.4091 0.0000 36790.3765 7143.2565 59988.8224 297.0294 52845.5659 60058.7592 299.9966 PRESSURE: 106900 0 0 0 0 0 0 0 0 0 GPRESSURE: 106900 0 0 0 0 0 0 0 0 0 PRESSAVG: 106900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106900 0 0 0 0 0 0 0 0 0 ENERGY: 106900 3851.0301 6757.0843 5466.1116 1200.2505 -38.9563 -1219.0912 0.0000 36754.2892 7208.2547 59978.9730 299.7322 52770.7183 60040.0731 299.1696 PRESSURE: 107000 0 0 0 0 0 0 0 0 0 GPRESSURE: 107000 0 0 0 0 0 0 0 0 0 PRESSAVG: 107000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107000 0 0 0 0 0 0 0 0 0 TIMING: 107000 CPU: 2190.79, 0.0202072/step Wall: 2200, 0.0202993/step, 2.22729 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 3872.1916 6681.4306 5450.2861 1225.2143 -39.5523 -1218.1351 0.0000 36772.7324 7227.8415 59972.0091 300.5466 52744.1676 60033.6017 298.8569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107100 0 0 0 0 0 0 0 0 0 GPRESSURE: 107100 0 0 0 0 0 0 0 0 0 PRESSAVG: 107100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107100 0 0 0 0 0 0 0 0 0 ENERGY: 107100 3969.0725 6682.5931 5481.9441 1232.4194 -41.9432 -1245.7128 0.0000 36810.2207 7190.8788 60079.4725 299.0097 52888.5937 60144.6523 300.5160 PRESSURE: 107200 0 0 0 0 0 0 0 0 0 GPRESSURE: 107200 0 0 0 0 0 0 0 0 0 PRESSAVG: 107200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107200 0 0 0 0 0 0 0 0 0 ENERGY: 107200 3996.5359 6665.5804 5419.1873 1192.2883 -41.0914 -1213.0807 0.0000 36804.0564 7226.0957 60049.5720 300.4740 52823.4763 60112.1026 300.3228 PRESSURE: 107300 0 0 0 0 0 0 0 0 0 GPRESSURE: 107300 0 0 0 0 0 0 0 0 0 PRESSAVG: 107300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107300 0 0 0 0 0 0 0 0 0 ENERGY: 107300 3992.7301 6601.8671 5474.6910 1231.2231 -42.4921 -1275.8771 0.0000 36803.3881 7167.3735 59952.9037 298.0323 52785.5302 60017.0062 298.7864 PRESSURE: 107400 0 0 0 0 0 0 0 0 0 GPRESSURE: 107400 0 0 0 0 0 0 0 0 0 PRESSAVG: 107400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107400 0 0 0 0 0 0 0 0 0 ENERGY: 107400 3903.3760 6689.2424 5447.2249 1193.3228 -40.9597 -1226.0252 0.0000 36803.0235 7192.6530 59961.8578 299.0834 52769.2048 60027.0753 299.1335 PRESSURE: 107500 0 0 0 0 0 0 0 0 0 GPRESSURE: 107500 0 0 0 0 0 0 0 0 0 PRESSAVG: 107500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107500 0 0 0 0 0 0 0 0 0 ENERGY: 107500 3972.9730 6668.5225 5480.5058 1195.6815 -39.8476 -1200.6784 0.0000 36778.3765 7184.1805 60039.7138 298.7311 52855.5333 60100.6072 299.2256 PRESSURE: 107600 0 0 0 0 0 0 0 0 0 GPRESSURE: 107600 0 0 0 0 0 0 0 0 0 PRESSAVG: 107600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107600 0 0 0 0 0 0 0 0 0 ENERGY: 107600 3921.2856 6693.8574 5496.2830 1190.7203 -39.1290 -1207.1366 0.0000 36778.6965 7074.3327 59908.9099 294.1635 52834.5772 59974.6537 297.7707 PRESSURE: 107700 0 0 0 0 0 0 0 0 0 GPRESSURE: 107700 0 0 0 0 0 0 0 0 0 PRESSAVG: 107700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107700 0 0 0 0 0 0 0 0 0 ENERGY: 107700 3911.3966 6675.4397 5469.2663 1249.4734 -38.9274 -1208.2321 0.0000 36785.1478 7040.9010 59884.4653 292.7733 52843.5643 59944.4723 297.7033 PRESSURE: 107800 0 0 0 0 0 0 0 0 0 GPRESSURE: 107800 0 0 0 0 0 0 0 0 0 PRESSAVG: 107800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107800 0 0 0 0 0 0 0 0 0 ENERGY: 107800 4000.2578 6562.0443 5472.5814 1222.1400 -37.5538 -1243.5624 0.0000 36808.1222 7194.9088 59978.9384 299.1772 52784.0295 60038.8990 298.4756 PRESSURE: 107900 0 0 0 0 0 0 0 0 0 GPRESSURE: 107900 0 0 0 0 0 0 0 0 0 PRESSAVG: 107900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107900 0 0 0 0 0 0 0 0 0 ENERGY: 107900 3910.6803 6553.1027 5499.2491 1234.4822 -39.1754 -1214.6327 0.0000 36815.1115 7219.3990 59978.2167 300.1956 52758.8177 60038.0769 299.1194 PRESSURE: 108000 0 0 0 0 0 0 0 0 0 GPRESSURE: 108000 0 0 0 0 0 0 0 0 0 PRESSAVG: 108000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108000 0 0 0 0 0 0 0 0 0 TIMING: 108000 CPU: 2210.88, 0.0200923/step Wall: 2220.17, 0.0201682/step, 2.2073 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 3922.7102 6658.6850 5503.1550 1215.1155 -39.6403 -1225.1131 0.0000 36800.2484 7145.9012 59981.0617 297.1394 52835.1606 60041.0137 299.0676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108100 0 0 0 0 0 0 0 0 0 GPRESSURE: 108100 0 0 0 0 0 0 0 0 0 PRESSAVG: 108100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108100 0 0 0 0 0 0 0 0 0 ENERGY: 108100 3950.3046 6713.7944 5478.2050 1203.3324 -41.5627 -1333.6353 0.0000 36791.3093 7131.2642 59893.0120 296.5308 52761.7478 59955.8327 298.0314 PRESSURE: 108200 0 0 0 0 0 0 0 0 0 GPRESSURE: 108200 0 0 0 0 0 0 0 0 0 PRESSAVG: 108200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108200 0 0 0 0 0 0 0 0 0 ENERGY: 108200 3906.5169 6642.0657 5448.8557 1209.5603 -40.3182 -1169.7808 0.0000 36785.9282 7106.6593 59889.4871 295.5077 52782.8278 59954.9959 295.6714 LDB: ============= START OF LOAD BALANCING ============== 2226.36 LDB: ============== END OF LOAD BALANCING =============== 2226.36 LDB: =============== DONE WITH MIGRATION ================ 2226.36 PRESSURE: 108300 0 0 0 0 0 0 0 0 0 GPRESSURE: 108300 0 0 0 0 0 0 0 0 0 PRESSAVG: 108300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108300 0 0 0 0 0 0 0 0 0 ENERGY: 108300 3965.0507 6734.1879 5431.2197 1225.9898 -39.6101 -1199.2433 0.0000 36780.4991 7063.6313 59961.7250 293.7185 52898.0937 60020.0014 297.9199 LDB: ============= START OF LOAD BALANCING ============== 2228.39 LDB: ============== END OF LOAD BALANCING =============== 2228.39 LDB: =============== DONE WITH MIGRATION ================ 2228.39 PRESSURE: 108400 0 0 0 0 0 0 0 0 0 GPRESSURE: 108400 0 0 0 0 0 0 0 0 0 PRESSAVG: 108400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108400 0 0 0 0 0 0 0 0 0 ENERGY: 108400 3962.3157 6733.7227 5464.7494 1237.5417 -40.4359 -1283.4350 0.0000 36760.2282 7207.3062 60041.9930 299.6927 52834.6869 60105.9215 299.6930 PRESSURE: 108500 0 0 0 0 0 0 0 0 0 GPRESSURE: 108500 0 0 0 0 0 0 0 0 0 PRESSAVG: 108500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108500 0 0 0 0 0 0 0 0 0 ENERGY: 108500 3870.0488 6793.9211 5447.3255 1199.6513 -40.2107 -1259.5884 0.0000 36760.5184 7280.7937 60052.4595 302.7485 52771.6659 60120.4067 300.7783 PRESSURE: 108600 0 0 0 0 0 0 0 0 0 GPRESSURE: 108600 0 0 0 0 0 0 0 0 0 PRESSAVG: 108600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108600 0 0 0 0 0 0 0 0 0 ENERGY: 108600 3991.1912 6667.1789 5441.9750 1250.7691 -39.9848 -1210.0547 0.0000 36769.3882 7226.9401 60097.4030 300.5091 52870.4629 60158.8778 301.6651 PRESSURE: 108700 0 0 0 0 0 0 0 0 0 GPRESSURE: 108700 0 0 0 0 0 0 0 0 0 PRESSAVG: 108700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108700 0 0 0 0 0 0 0 0 0 ENERGY: 108700 3965.3569 6737.9286 5450.9762 1202.4109 -38.6644 -1219.4000 0.0000 36774.7726 7252.0595 60125.4403 301.5537 52873.3808 60184.2674 302.0582 PRESSURE: 108800 0 0 0 0 0 0 0 0 0 GPRESSURE: 108800 0 0 0 0 0 0 0 0 0 PRESSAVG: 108800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108800 0 0 0 0 0 0 0 0 0 ENERGY: 108800 4022.0356 6744.1277 5511.9872 1211.8178 -38.5072 -1278.3503 0.0000 36755.2792 7175.6506 60104.0406 298.3764 52928.3900 60162.2591 302.1219 PRESSURE: 108900 0 0 0 0 0 0 0 0 0 GPRESSURE: 108900 0 0 0 0 0 0 0 0 0 PRESSAVG: 108900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108900 0 0 0 0 0 0 0 0 0 ENERGY: 108900 3946.4841 6651.4861 5516.5291 1224.1851 -37.6896 -1174.4622 0.0000 36743.3166 7313.6680 60183.5171 304.1154 52869.8491 60245.8846 303.4783 PRESSURE: 109000 0 0 0 0 0 0 0 0 0 GPRESSURE: 109000 0 0 0 0 0 0 0 0 0 PRESSAVG: 109000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109000 0 0 0 0 0 0 0 0 0 TIMING: 109000 CPU: 2231.11, 0.0202278/step Wall: 2240.47, 0.0203049/step, 2.21662 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 3946.8777 6722.5099 5446.4006 1202.7979 -42.2465 -1178.7320 0.0000 36752.8266 7322.5395 60172.9738 304.4843 52850.4343 60234.8886 303.5998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109100 0 0 0 0 0 0 0 0 0 GPRESSURE: 109100 0 0 0 0 0 0 0 0 0 PRESSAVG: 109100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109100 0 0 0 0 0 0 0 0 0 ENERGY: 109100 3961.2996 6715.0048 5487.1042 1245.6524 -41.0516 -1188.6125 0.0000 36786.2837 7253.0924 60218.7732 301.5966 52965.6808 60283.8144 303.3606 PRESSURE: 109200 0 0 0 0 0 0 0 0 0 GPRESSURE: 109200 0 0 0 0 0 0 0 0 0 PRESSAVG: 109200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109200 0 0 0 0 0 0 0 0 0 ENERGY: 109200 3949.4761 6624.6102 5460.4971 1241.3070 -40.5352 -1233.0040 0.0000 36782.0895 7308.9198 60093.3605 303.9180 52784.4407 60162.8070 303.0224 PRESSURE: 109300 0 0 0 0 0 0 0 0 0 GPRESSURE: 109300 0 0 0 0 0 0 0 0 0 PRESSAVG: 109300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109300 0 0 0 0 0 0 0 0 0 ENERGY: 109300 3913.1779 6773.6624 5482.6685 1199.9419 -39.2686 -1208.2666 0.0000 36765.1729 7248.8928 60135.9813 301.4220 52887.0884 60199.7892 301.8311 PRESSURE: 109400 0 0 0 0 0 0 0 0 0 GPRESSURE: 109400 0 0 0 0 0 0 0 0 0 PRESSAVG: 109400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109400 0 0 0 0 0 0 0 0 0 ENERGY: 109400 4012.5447 6620.4961 5519.2887 1243.0691 -40.2832 -1231.6695 0.0000 36799.4960 7267.8623 60190.8043 302.2108 52922.9420 60256.3649 302.3189 PRESSURE: 109500 0 0 0 0 0 0 0 0 0 GPRESSURE: 109500 0 0 0 0 0 0 0 0 0 PRESSAVG: 109500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109500 0 0 0 0 0 0 0 0 0 ENERGY: 109500 3916.6146 6805.7817 5507.9129 1242.8114 -38.2963 -1283.6652 0.0000 36813.6529 7283.3788 60248.1907 302.8560 52964.8119 60318.3861 302.9607 PRESSURE: 109600 0 0 0 0 0 0 0 0 0 GPRESSURE: 109600 0 0 0 0 0 0 0 0 0 PRESSAVG: 109600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109600 0 0 0 0 0 0 0 0 0 ENERGY: 109600 4040.4184 6622.4147 5499.3350 1240.2594 -39.5718 -1200.1346 0.0000 36811.1116 7221.1906 60195.0234 300.2701 52973.8327 60259.7096 303.3161 PRESSURE: 109700 0 0 0 0 0 0 0 0 0 GPRESSURE: 109700 0 0 0 0 0 0 0 0 0 PRESSAVG: 109700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109700 0 0 0 0 0 0 0 0 0 ENERGY: 109700 3907.1299 6686.1827 5496.5151 1246.0559 -39.8841 -1184.6836 0.0000 36819.7678 7282.1095 60213.1932 302.8032 52931.0837 60278.5264 302.9449 PRESSURE: 109800 0 0 0 0 0 0 0 0 0 GPRESSURE: 109800 0 0 0 0 0 0 0 0 0 PRESSAVG: 109800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109800 0 0 0 0 0 0 0 0 0 ENERGY: 109800 4008.1810 6781.3615 5464.6271 1227.7338 -40.2254 -1274.7387 0.0000 36799.6509 7271.4475 60238.0379 302.3598 52966.5904 60305.6831 302.7850 PRESSURE: 109900 0 0 0 0 0 0 0 0 0 GPRESSURE: 109900 0 0 0 0 0 0 0 0 0 PRESSAVG: 109900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109900 0 0 0 0 0 0 0 0 0 ENERGY: 109900 3997.3474 6689.7702 5507.9384 1211.0628 -38.8335 -1229.7493 0.0000 36788.3110 7180.7995 60106.6466 298.5905 52925.8471 60168.2212 302.2762 PRESSURE: 110000 0 0 0 0 0 0 0 0 0 GPRESSURE: 110000 0 0 0 0 0 0 0 0 0 PRESSAVG: 110000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110000 0 0 0 0 0 0 0 0 0 TIMING: 110000 CPU: 2251.31, 0.0202055/step Wall: 2260.78, 0.0203041/step, 2.21089 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 3893.1896 6759.2482 5460.0907 1241.2882 -41.1944 -1266.4455 0.0000 36778.6069 7177.1967 60001.9804 298.4407 52824.7836 60067.6932 299.9373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110100 0 0 0 0 0 0 0 0 0 GPRESSURE: 110100 0 0 0 0 0 0 0 0 0 PRESSAVG: 110100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110100 0 0 0 0 0 0 0 0 0 ENERGY: 110100 3939.5765 6706.2178 5387.3618 1232.4302 -42.1470 -1248.4005 0.0000 36789.3828 7209.2059 59973.6275 299.7717 52764.4216 60039.4177 298.5914 PRESSURE: 110200 0 0 0 0 0 0 0 0 0 GPRESSURE: 110200 0 0 0 0 0 0 0 0 0 PRESSAVG: 110200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110200 0 0 0 0 0 0 0 0 0 ENERGY: 110200 4005.1528 6715.6301 5424.2073 1212.4060 -40.2799 -1229.4738 0.0000 36812.7612 7112.0596 60012.4633 295.7322 52900.4037 60067.6607 298.4928 PRESSURE: 110300 0 0 0 0 0 0 0 0 0 GPRESSURE: 110300 0 0 0 0 0 0 0 0 0 PRESSAVG: 110300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110300 0 0 0 0 0 0 0 0 0 ENERGY: 110300 3977.4284 6648.4666 5443.1627 1244.0228 -42.7152 -1260.1384 0.0000 36818.2865 7177.7581 60006.2715 298.4641 52828.5134 60069.8793 298.6853 PRESSURE: 110400 0 0 0 0 0 0 0 0 0 GPRESSURE: 110400 0 0 0 0 0 0 0 0 0 PRESSAVG: 110400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110400 0 0 0 0 0 0 0 0 0 ENERGY: 110400 4002.0764 6679.7724 5443.9455 1252.7919 -41.0530 -1248.5192 0.0000 36811.3263 7090.3442 59990.6845 294.8292 52900.3403 60052.5245 298.6752 PRESSURE: 110500 0 0 0 0 0 0 0 0 0 GPRESSURE: 110500 0 0 0 0 0 0 0 0 0 PRESSAVG: 110500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110500 0 0 0 0 0 0 0 0 0 ENERGY: 110500 3969.2155 6654.2257 5451.8596 1187.5348 -41.6763 -1283.2819 0.0000 36815.2788 7290.1063 60043.2626 303.1357 52753.1563 60109.7780 300.0005 PRESSURE: 110600 0 0 0 0 0 0 0 0 0 GPRESSURE: 110600 0 0 0 0 0 0 0 0 0 PRESSAVG: 110600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110600 0 0 0 0 0 0 0 0 0 ENERGY: 110600 3965.5332 6625.0029 5433.0304 1201.4888 -43.4296 -1199.6728 0.0000 36789.3415 7203.9243 59975.2186 299.5521 52771.2943 60036.5822 298.4229 PRESSURE: 110700 0 0 0 0 0 0 0 0 0 GPRESSURE: 110700 0 0 0 0 0 0 0 0 0 PRESSAVG: 110700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110700 0 0 0 0 0 0 0 0 0 ENERGY: 110700 3867.4061 6713.2343 5463.3406 1247.9154 -41.1624 -1281.3853 0.0000 36815.9547 7195.3989 59980.7025 299.1976 52785.3036 60042.7739 298.5561 PRESSURE: 110800 0 0 0 0 0 0 0 0 0 GPRESSURE: 110800 0 0 0 0 0 0 0 0 0 PRESSAVG: 110800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110800 0 0 0 0 0 0 0 0 0 ENERGY: 110800 3873.6229 6738.1212 5447.2964 1219.8113 -40.4736 -1271.6901 0.0000 36821.4738 7222.9650 60011.1268 300.3439 52788.1618 60083.2117 298.9815 PRESSURE: 110900 0 0 0 0 0 0 0 0 0 GPRESSURE: 110900 0 0 0 0 0 0 0 0 0 PRESSAVG: 110900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110900 0 0 0 0 0 0 0 0 0 ENERGY: 110900 3927.8269 6624.1233 5510.0276 1253.5172 -39.8404 -1220.2897 0.0000 36830.5581 7115.3003 60001.2233 295.8670 52885.9230 60059.3413 298.1161 PRESSURE: 111000 0 0 0 0 0 0 0 0 0 GPRESSURE: 111000 0 0 0 0 0 0 0 0 0 PRESSAVG: 111000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111000 0 0 0 0 0 0 0 0 0 TIMING: 111000 CPU: 2271.52, 0.020206/step Wall: 2281.06, 0.020281/step, 2.20274 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 3907.4013 6684.0240 5410.0819 1223.3679 -41.3843 -1245.2703 0.0000 36832.5007 7297.5715 60068.2928 303.4461 52770.7213 60129.7405 298.9278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111100 0 0 0 0 0 0 0 0 0 GPRESSURE: 111100 0 0 0 0 0 0 0 0 0 PRESSAVG: 111100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111100 0 0 0 0 0 0 0 0 0 ENERGY: 111100 3928.8561 6656.2563 5465.5586 1216.6113 -41.0150 -1201.4379 0.0000 36808.8954 7186.7451 60020.4700 298.8378 52833.7249 60079.9114 299.5882 PRESSURE: 111200 0 0 0 0 0 0 0 0 0 GPRESSURE: 111200 0 0 0 0 0 0 0 0 0 PRESSAVG: 111200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111200 0 0 0 0 0 0 0 0 0 ENERGY: 111200 3970.3426 6652.8100 5448.8270 1215.0147 -40.3186 -1279.7772 0.0000 36798.3426 7252.8297 60018.0707 301.5857 52765.2411 60082.4801 298.5792 PRESSURE: 111300 0 0 0 0 0 0 0 0 0 GPRESSURE: 111300 0 0 0 0 0 0 0 0 0 PRESSAVG: 111300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111300 0 0 0 0 0 0 0 0 0 ENERGY: 111300 3948.6740 6720.7752 5404.2805 1173.8743 -40.8434 -1208.5586 0.0000 36789.9896 7160.0388 59948.2304 297.7273 52788.1916 60011.4509 298.0508 PRESSURE: 111400 0 0 0 0 0 0 0 0 0 GPRESSURE: 111400 0 0 0 0 0 0 0 0 0 PRESSAVG: 111400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111400 0 0 0 0 0 0 0 0 0 ENERGY: 111400 3951.2793 6714.8767 5442.9162 1214.8620 -39.9177 -1255.9790 0.0000 36780.4656 7154.2826 59962.7857 297.4879 52808.5031 60024.6388 300.2311 PRESSURE: 111500 0 0 0 0 0 0 0 0 0 GPRESSURE: 111500 0 0 0 0 0 0 0 0 0 PRESSAVG: 111500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111500 0 0 0 0 0 0 0 0 0 ENERGY: 111500 3905.0961 6783.8436 5475.6050 1220.8484 -39.4418 -1241.2683 0.0000 36784.4684 7225.8214 60114.9728 300.4626 52889.1514 60178.3447 300.2511 PRESSURE: 111600 0 0 0 0 0 0 0 0 0 GPRESSURE: 111600 0 0 0 0 0 0 0 0 0 PRESSAVG: 111600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111600 0 0 0 0 0 0 0 0 0 ENERGY: 111600 3927.4387 6662.4676 5430.7676 1255.0557 -40.1845 -1238.8835 0.0000 36785.0954 7277.3047 60059.0616 302.6034 52781.7569 60126.4368 300.4824 PRESSURE: 111700 0 0 0 0 0 0 0 0 0 GPRESSURE: 111700 0 0 0 0 0 0 0 0 0 PRESSAVG: 111700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111700 0 0 0 0 0 0 0 0 0 ENERGY: 111700 3960.7184 6763.5618 5484.3959 1210.9829 -39.6615 -1254.1865 0.0000 36789.2235 7197.9560 60112.9905 299.3039 52915.0346 60174.2616 301.3648 PRESSURE: 111800 0 0 0 0 0 0 0 0 0 GPRESSURE: 111800 0 0 0 0 0 0 0 0 0 PRESSAVG: 111800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111800 0 0 0 0 0 0 0 0 0 ENERGY: 111800 3922.9207 6743.9864 5383.7249 1237.6418 -38.8075 -1213.0749 0.0000 36786.3333 7273.2944 60096.0191 302.4366 52822.7247 60157.0285 301.0861 PRESSURE: 111900 0 0 0 0 0 0 0 0 0 GPRESSURE: 111900 0 0 0 0 0 0 0 0 0 PRESSAVG: 111900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111900 0 0 0 0 0 0 0 0 0 ENERGY: 111900 3978.4929 6760.8343 5450.2117 1226.4888 -38.7633 -1200.3697 0.0000 36785.4641 7192.3179 60154.6766 299.0695 52962.3588 60214.9691 301.6644 PRESSURE: 112000 0 0 0 0 0 0 0 0 0 GPRESSURE: 112000 0 0 0 0 0 0 0 0 0 PRESSAVG: 112000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112000 0 0 0 0 0 0 0 0 0 TIMING: 112000 CPU: 2291.75, 0.020226/step Wall: 2301.36, 0.020303/step, 2.19949 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 3930.4994 6677.3124 5484.0311 1220.2511 -38.0028 -1206.6472 0.0000 36792.6515 7225.2169 60085.3125 300.4375 52860.0956 60153.0270 302.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112100 0 0 0 0 0 0 0 0 0 GPRESSURE: 112100 0 0 0 0 0 0 0 0 0 PRESSAVG: 112100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112100 0 0 0 0 0 0 0 0 0 ENERGY: 112100 3947.7034 6725.9686 5474.7552 1189.0595 -39.1438 -1195.0004 0.0000 36784.5927 7203.4464 60091.3815 299.5322 52887.9351 60157.1226 301.4635 PRESSURE: 112200 0 0 0 0 0 0 0 0 0 GPRESSURE: 112200 0 0 0 0 0 0 0 0 0 PRESSAVG: 112200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112200 0 0 0 0 0 0 0 0 0 ENERGY: 112200 3917.3490 6716.1842 5491.2668 1228.4386 -38.7020 -1237.1104 0.0000 36782.5839 7103.9202 59963.9303 295.3938 52860.0101 60035.2937 300.1586 LDB: ============= START OF LOAD BALANCING ============== 2307.56 LDB: ============== END OF LOAD BALANCING =============== 2307.56 LDB: =============== DONE WITH MIGRATION ================ 2307.56 PRESSURE: 112300 0 0 0 0 0 0 0 0 0 GPRESSURE: 112300 0 0 0 0 0 0 0 0 0 PRESSAVG: 112300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112300 0 0 0 0 0 0 0 0 0 ENERGY: 112300 3906.4964 6634.8785 5506.5251 1204.9366 -39.2120 -1181.0950 0.0000 36782.4029 7144.8940 59959.8265 297.0975 52814.9326 60021.5380 297.7556 LDB: ============= START OF LOAD BALANCING ============== 2309.59 LDB: ============== END OF LOAD BALANCING =============== 2309.59 LDB: =============== DONE WITH MIGRATION ================ 2309.59 PRESSURE: 112400 0 0 0 0 0 0 0 0 0 GPRESSURE: 112400 0 0 0 0 0 0 0 0 0 PRESSAVG: 112400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112400 0 0 0 0 0 0 0 0 0 ENERGY: 112400 3960.7643 6735.8139 5472.4121 1179.5378 -39.1296 -1256.9064 0.0000 36783.9140 7151.6481 59988.0541 297.3784 52836.4060 60054.3668 299.4907 PRESSURE: 112500 0 0 0 0 0 0 0 0 0 GPRESSURE: 112500 0 0 0 0 0 0 0 0 0 PRESSAVG: 112500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112500 0 0 0 0 0 0 0 0 0 ENERGY: 112500 3941.5924 6571.2785 5455.9783 1225.7478 -40.4424 -1236.1753 0.0000 36800.7311 7212.0885 59930.7989 299.8916 52718.7104 59997.0949 297.5619 PRESSURE: 112600 0 0 0 0 0 0 0 0 0 GPRESSURE: 112600 0 0 0 0 0 0 0 0 0 PRESSAVG: 112600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112600 0 0 0 0 0 0 0 0 0 ENERGY: 112600 3965.2092 6605.7693 5438.9812 1216.1858 -42.3734 -1249.8354 0.0000 36808.5425 7193.7377 59936.2168 299.1285 52742.4792 59997.6250 297.7989 PRESSURE: 112700 0 0 0 0 0 0 0 0 0 GPRESSURE: 112700 0 0 0 0 0 0 0 0 0 PRESSAVG: 112700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112700 0 0 0 0 0 0 0 0 0 ENERGY: 112700 3901.5412 6687.1996 5457.5887 1245.7734 -41.1908 -1209.4405 0.0000 36777.9812 7221.8598 60041.3126 300.2979 52819.4528 60100.8281 299.6522 PRESSURE: 112800 0 0 0 0 0 0 0 0 0 GPRESSURE: 112800 0 0 0 0 0 0 0 0 0 PRESSAVG: 112800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112800 0 0 0 0 0 0 0 0 0 ENERGY: 112800 3939.6760 6670.3198 5494.8248 1255.4460 -40.0338 -1244.7656 0.0000 36787.6364 7229.2764 60092.3800 300.6063 52863.1036 60158.0232 300.7157 PRESSURE: 112900 0 0 0 0 0 0 0 0 0 GPRESSURE: 112900 0 0 0 0 0 0 0 0 0 PRESSAVG: 112900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112900 0 0 0 0 0 0 0 0 0 ENERGY: 112900 3970.2919 6616.2874 5508.3010 1239.2753 -39.9136 -1268.9059 0.0000 36830.5532 7294.4261 60150.3154 303.3153 52855.8893 60214.5104 303.0679 PRESSURE: 113000 0 0 0 0 0 0 0 0 0 GPRESSURE: 113000 0 0 0 0 0 0 0 0 0 PRESSAVG: 113000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113000 0 0 0 0 0 0 0 0 0 TIMING: 113000 CPU: 2311.97, 0.0202262/step Wall: 2321.68, 0.0203218/step, 2.19588 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 3992.9409 6677.9142 5472.8630 1220.2984 -41.7043 -1248.2015 0.0000 36829.3509 7306.1005 60209.5622 303.8008 52903.4616 60270.4719 302.8920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113100 0 0 0 0 0 0 0 0 0 GPRESSURE: 113100 0 0 0 0 0 0 0 0 0 PRESSAVG: 113100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113100 0 0 0 0 0 0 0 0 0 ENERGY: 113100 3870.6295 6766.8469 5502.4087 1249.9281 -39.0725 -1195.1479 0.0000 36796.4445 7253.3547 60205.3919 301.6075 52952.0372 60266.9864 303.5869 PRESSURE: 113200 0 0 0 0 0 0 0 0 0 GPRESSURE: 113200 0 0 0 0 0 0 0 0 0 PRESSAVG: 113200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113200 0 0 0 0 0 0 0 0 0 ENERGY: 113200 3953.9216 6721.8039 5536.7595 1200.4707 -41.0799 -1266.1405 0.0000 36814.0175 7313.1112 60232.8641 304.0923 52919.7528 60299.0585 303.1920 PRESSURE: 113300 0 0 0 0 0 0 0 0 0 GPRESSURE: 113300 0 0 0 0 0 0 0 0 0 PRESSAVG: 113300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113300 0 0 0 0 0 0 0 0 0 ENERGY: 113300 3909.5330 6803.1134 5478.5745 1232.6575 -39.8214 -1236.9608 0.0000 36794.9694 7273.9648 60216.0305 302.4645 52942.0657 60281.8470 303.1434 PRESSURE: 113400 0 0 0 0 0 0 0 0 0 GPRESSURE: 113400 0 0 0 0 0 0 0 0 0 PRESSAVG: 113400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113400 0 0 0 0 0 0 0 0 0 ENERGY: 113400 3915.6915 6722.4759 5456.2256 1209.3799 -38.9098 -1197.7522 0.0000 36792.7161 7263.9325 60123.7595 302.0474 52859.8270 60185.0957 303.1660 PRESSURE: 113500 0 0 0 0 0 0 0 0 0 GPRESSURE: 113500 0 0 0 0 0 0 0 0 0 PRESSAVG: 113500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113500 0 0 0 0 0 0 0 0 0 ENERGY: 113500 3971.2095 6667.7435 5523.1906 1200.8305 -40.0857 -1259.0086 0.0000 36814.1786 7287.9167 60165.9750 303.0447 52878.0582 60231.5401 303.1033 PRESSURE: 113600 0 0 0 0 0 0 0 0 0 GPRESSURE: 113600 0 0 0 0 0 0 0 0 0 PRESSAVG: 113600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113600 0 0 0 0 0 0 0 0 0 ENERGY: 113600 4007.4111 6719.0759 5493.5162 1216.6595 -40.0433 -1240.8519 0.0000 36798.5428 7245.4130 60199.7233 301.2773 52954.3103 60257.9282 302.7281 PRESSURE: 113700 0 0 0 0 0 0 0 0 0 GPRESSURE: 113700 0 0 0 0 0 0 0 0 0 PRESSAVG: 113700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113700 0 0 0 0 0 0 0 0 0 ENERGY: 113700 3982.6275 6627.7312 5457.1098 1215.2056 -40.7510 -1211.0387 0.0000 36780.9754 7371.0339 60182.8936 306.5008 52811.8597 60252.8788 303.4268 PRESSURE: 113800 0 0 0 0 0 0 0 0 0 GPRESSURE: 113800 0 0 0 0 0 0 0 0 0 PRESSAVG: 113800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113800 0 0 0 0 0 0 0 0 0 ENERGY: 113800 3906.7552 6729.6771 5449.1452 1223.8360 -40.6653 -1227.4795 0.0000 36787.8222 7297.9893 60127.0800 303.4635 52829.0907 60194.3205 302.6445 PRESSURE: 113900 0 0 0 0 0 0 0 0 0 GPRESSURE: 113900 0 0 0 0 0 0 0 0 0 PRESSAVG: 113900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113900 0 0 0 0 0 0 0 0 0 ENERGY: 113900 3899.2249 6687.7116 5456.2037 1216.3078 -39.4932 -1233.8206 0.0000 36786.0677 7198.7205 59970.9224 299.3357 52772.2019 60035.7971 300.7577 PRESSURE: 114000 0 0 0 0 0 0 0 0 0 GPRESSURE: 114000 0 0 0 0 0 0 0 0 0 PRESSAVG: 114000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114000 0 0 0 0 0 0 0 0 0 TIMING: 114000 CPU: 2332.26, 0.0202849/step Wall: 2342.06, 0.0203742/step, 2.19589 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 3932.9583 6714.9585 5460.4227 1222.7744 -40.2567 -1270.5414 0.0000 36806.6586 7128.9016 59955.8760 296.4325 52826.9744 60016.7105 297.8885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114100 0 0 0 0 0 0 0 0 0 GPRESSURE: 114100 0 0 0 0 0 0 0 0 0 PRESSAVG: 114100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114100 0 0 0 0 0 0 0 0 0 ENERGY: 114100 3790.3467 6705.9107 5450.5183 1219.3257 -39.1013 -1205.5223 0.0000 36810.3846 7307.7987 60039.6611 303.8714 52731.8625 60106.9649 299.7104 PRESSURE: 114200 0 0 0 0 0 0 0 0 0 GPRESSURE: 114200 0 0 0 0 0 0 0 0 0 PRESSAVG: 114200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114200 0 0 0 0 0 0 0 0 0 ENERGY: 114200 3963.9843 6733.3135 5431.2139 1178.8016 -38.7106 -1163.3520 0.0000 36807.7463 7200.0065 60113.0036 299.3892 52912.9971 60170.8300 300.3955 PRESSURE: 114300 0 0 0 0 0 0 0 0 0 GPRESSURE: 114300 0 0 0 0 0 0 0 0 0 PRESSAVG: 114300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114300 0 0 0 0 0 0 0 0 0 ENERGY: 114300 3936.3176 6804.4104 5441.4267 1243.9644 -39.9355 -1251.9718 0.0000 36811.3562 7091.2765 60036.8446 294.8680 52945.5681 60104.4258 301.4638 PRESSURE: 114400 0 0 0 0 0 0 0 0 0 GPRESSURE: 114400 0 0 0 0 0 0 0 0 0 PRESSAVG: 114400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114400 0 0 0 0 0 0 0 0 0 ENERGY: 114400 3927.1575 6659.7572 5454.0693 1263.0988 -38.8140 -1199.8897 0.0000 36774.8850 7155.0338 59995.2978 297.5192 52840.2640 60058.5504 299.3525 PRESSURE: 114500 0 0 0 0 0 0 0 0 0 GPRESSURE: 114500 0 0 0 0 0 0 0 0 0 PRESSAVG: 114500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114500 0 0 0 0 0 0 0 0 0 ENERGY: 114500 3986.0445 6597.2935 5443.6019 1218.7557 -39.1219 -1153.1797 0.0000 36776.1058 7116.3256 59945.8255 295.9096 52829.4998 60006.3409 298.4601 PRESSURE: 114600 0 0 0 0 0 0 0 0 0 GPRESSURE: 114600 0 0 0 0 0 0 0 0 0 PRESSAVG: 114600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114600 0 0 0 0 0 0 0 0 0 ENERGY: 114600 3959.3657 6642.2956 5465.5421 1239.5529 -39.8743 -1311.7430 0.0000 36795.5143 7125.4439 59876.0974 296.2888 52750.6535 59941.2886 297.5540 PRESSURE: 114700 0 0 0 0 0 0 0 0 0 GPRESSURE: 114700 0 0 0 0 0 0 0 0 0 PRESSAVG: 114700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114700 0 0 0 0 0 0 0 0 0 ENERGY: 114700 3906.8845 6666.4313 5488.0193 1184.7860 -38.8980 -1251.2313 0.0000 36802.8754 7159.6425 59918.5097 297.7108 52758.8671 59977.7731 297.2898 PRESSURE: 114800 0 0 0 0 0 0 0 0 0 GPRESSURE: 114800 0 0 0 0 0 0 0 0 0 PRESSAVG: 114800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114800 0 0 0 0 0 0 0 0 0 ENERGY: 114800 3987.7756 6655.1093 5487.1673 1246.4220 -36.6360 -1232.9453 0.0000 36802.1059 7081.5961 59990.5949 294.4655 52908.9988 60055.2416 298.3752 PRESSURE: 114900 0 0 0 0 0 0 0 0 0 GPRESSURE: 114900 0 0 0 0 0 0 0 0 0 PRESSAVG: 114900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114900 0 0 0 0 0 0 0 0 0 ENERGY: 114900 3946.1055 6709.9491 5427.6917 1224.4335 -38.0806 -1179.9179 0.0000 36762.0246 7104.9916 59957.1974 295.4383 52852.2058 60018.3411 298.8065 PRESSURE: 115000 0 0 0 0 0 0 0 0 0 GPRESSURE: 115000 0 0 0 0 0 0 0 0 0 PRESSAVG: 115000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115000 0 0 0 0 0 0 0 0 0 TIMING: 115000 CPU: 2352.48, 0.0202257/step Wall: 2362.36, 0.0203005/step, 2.1823 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 4002.0913 6667.9789 5435.7508 1216.8411 -41.2457 -1247.4461 0.0000 36779.8443 7202.6197 60016.4341 299.4979 52813.8145 60075.1031 299.2940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115100 0 0 0 0 0 0 0 0 0 GPRESSURE: 115100 0 0 0 0 0 0 0 0 0 PRESSAVG: 115100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115100 0 0 0 0 0 0 0 0 0 ENERGY: 115100 3940.7510 6665.3560 5477.3446 1204.2538 -41.3958 -1190.9108 0.0000 36774.7095 7103.8334 59933.9419 295.3902 52830.1085 60004.6005 298.5579 PRESSURE: 115200 0 0 0 0 0 0 0 0 0 GPRESSURE: 115200 0 0 0 0 0 0 0 0 0 PRESSAVG: 115200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115200 0 0 0 0 0 0 0 0 0 ENERGY: 115200 3941.5799 6667.8474 5496.2134 1212.5693 -41.1462 -1285.9656 0.0000 36802.0827 7153.1829 59946.3638 297.4422 52793.1809 60007.9105 298.5206 PRESSURE: 115300 0 0 0 0 0 0 0 0 0 GPRESSURE: 115300 0 0 0 0 0 0 0 0 0 PRESSAVG: 115300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115300 0 0 0 0 0 0 0 0 0 ENERGY: 115300 3956.5084 6651.2410 5459.0034 1271.6696 -39.7321 -1343.9497 0.0000 36784.8717 7198.5388 59938.1511 299.3282 52739.6123 60001.6372 298.4372 PRESSURE: 115400 0 0 0 0 0 0 0 0 0 GPRESSURE: 115400 0 0 0 0 0 0 0 0 0 PRESSAVG: 115400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115400 0 0 0 0 0 0 0 0 0 ENERGY: 115400 3935.1961 6611.0685 5506.2625 1232.6624 -40.0036 -1199.4958 0.0000 36778.0143 7118.7824 59942.4867 296.0118 52823.7043 60005.5288 298.0309 PRESSURE: 115500 0 0 0 0 0 0 0 0 0 GPRESSURE: 115500 0 0 0 0 0 0 0 0 0 PRESSAVG: 115500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115500 0 0 0 0 0 0 0 0 0 ENERGY: 115500 3974.1883 6709.9052 5453.0864 1191.7466 -38.7179 -1277.8907 0.0000 36786.7900 7129.4220 59928.5300 296.4542 52799.1080 59991.2119 297.7344 PRESSURE: 115600 0 0 0 0 0 0 0 0 0 GPRESSURE: 115600 0 0 0 0 0 0 0 0 0 PRESSAVG: 115600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115600 0 0 0 0 0 0 0 0 0 ENERGY: 115600 3893.7020 6647.3553 5477.3917 1212.1540 -38.0578 -1187.0430 0.0000 36784.3529 7134.0106 59923.8658 296.6450 52789.8552 59985.3791 298.1969 PRESSURE: 115700 0 0 0 0 0 0 0 0 0 GPRESSURE: 115700 0 0 0 0 0 0 0 0 0 PRESSAVG: 115700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115700 0 0 0 0 0 0 0 0 0 ENERGY: 115700 3938.3852 6707.9063 5488.3778 1230.5459 -39.0777 -1274.3210 0.0000 36784.7842 7147.9172 59984.5180 297.2232 52836.6007 60048.0530 298.1550 PRESSURE: 115800 0 0 0 0 0 0 0 0 0 GPRESSURE: 115800 0 0 0 0 0 0 0 0 0 PRESSAVG: 115800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115800 0 0 0 0 0 0 0 0 0 ENERGY: 115800 3930.0522 6679.7446 5488.1619 1218.9455 -39.2484 -1167.4614 0.0000 36772.2762 7203.4980 60085.9686 299.5344 52882.4705 60146.8030 299.1365 PRESSURE: 115900 0 0 0 0 0 0 0 0 0 GPRESSURE: 115900 0 0 0 0 0 0 0 0 0 PRESSAVG: 115900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115900 0 0 0 0 0 0 0 0 0 ENERGY: 115900 3928.3078 6525.8435 5484.1997 1267.2960 -40.1852 -1183.6830 0.0000 36782.4257 7240.1281 60004.3325 301.0575 52764.2044 60067.3137 299.4565 PRESSURE: 116000 0 0 0 0 0 0 0 0 0 GPRESSURE: 116000 0 0 0 0 0 0 0 0 0 PRESSAVG: 116000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116000 0 0 0 0 0 0 0 0 0 TIMING: 116000 CPU: 2372.7, 0.0202161/step Wall: 2382.65, 0.020291/step, 2.17564 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 3989.5671 6663.3267 5478.4558 1221.1363 -40.5801 -1230.3459 0.0000 36790.2563 7153.5496 60025.3659 297.4574 52871.8162 60086.4777 299.7944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116100 0 0 0 0 0 0 0 0 0 GPRESSURE: 116100 0 0 0 0 0 0 0 0 0 PRESSAVG: 116100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116100 0 0 0 0 0 0 0 0 0 ENERGY: 116100 3983.2590 6571.9435 5460.7478 1244.7447 -40.8159 -1207.6363 0.0000 36763.9829 7331.2186 60107.4443 304.8452 52776.2257 60167.1895 300.8455 PRESSURE: 116200 0 0 0 0 0 0 0 0 0 GPRESSURE: 116200 0 0 0 0 0 0 0 0 0 PRESSAVG: 116200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116200 0 0 0 0 0 0 0 0 0 ENERGY: 116200 3931.8789 6683.2251 5395.7889 1233.3720 -39.8247 -1260.5506 0.0000 36778.9417 7213.9177 59936.7490 299.9677 52722.8313 60000.9150 299.7574 LDB: ============= START OF LOAD BALANCING ============== 2388.88 LDB: ============== END OF LOAD BALANCING =============== 2388.88 LDB: =============== DONE WITH MIGRATION ================ 2388.88 PRESSURE: 116300 0 0 0 0 0 0 0 0 0 GPRESSURE: 116300 0 0 0 0 0 0 0 0 0 PRESSAVG: 116300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116300 0 0 0 0 0 0 0 0 0 ENERGY: 116300 4005.1043 6693.3172 5454.4020 1258.3111 -41.6121 -1282.0970 0.0000 36811.2015 7144.3394 60042.9665 297.0745 52898.6271 60104.4376 299.2785 LDB: ============= START OF LOAD BALANCING ============== 2390.9 LDB: ============== END OF LOAD BALANCING =============== 2390.9 LDB: =============== DONE WITH MIGRATION ================ 2390.9 PRESSURE: 116400 0 0 0 0 0 0 0 0 0 GPRESSURE: 116400 0 0 0 0 0 0 0 0 0 PRESSAVG: 116400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116400 0 0 0 0 0 0 0 0 0 ENERGY: 116400 3931.5828 6779.4924 5414.0345 1234.1891 -39.8105 -1191.9342 0.0000 36808.1225 7079.4797 60015.1563 294.3775 52935.6765 60074.8957 299.9080 PRESSURE: 116500 0 0 0 0 0 0 0 0 0 GPRESSURE: 116500 0 0 0 0 0 0 0 0 0 PRESSAVG: 116500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116500 0 0 0 0 0 0 0 0 0 ENERGY: 116500 3948.3849 6680.0673 5403.5053 1216.4831 -43.8396 -1232.1296 0.0000 36825.9760 7228.0472 60026.4947 300.5552 52798.4474 60092.7564 299.5714 PRESSURE: 116600 0 0 0 0 0 0 0 0 0 GPRESSURE: 116600 0 0 0 0 0 0 0 0 0 PRESSAVG: 116600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116600 0 0 0 0 0 0 0 0 0 ENERGY: 116600 3908.4431 6748.8114 5485.2474 1188.0193 -41.1812 -1348.4093 0.0000 36851.9040 7191.0790 59983.9138 299.0180 52792.8348 60052.8828 298.9198 PRESSURE: 116700 0 0 0 0 0 0 0 0 0 GPRESSURE: 116700 0 0 0 0 0 0 0 0 0 PRESSAVG: 116700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116700 0 0 0 0 0 0 0 0 0 ENERGY: 116700 4006.3104 6632.0274 5449.2219 1253.3683 -41.8021 -1188.6400 0.0000 36819.9661 7083.3106 60013.7625 294.5368 52930.4519 60074.7395 299.6320 PRESSURE: 116800 0 0 0 0 0 0 0 0 0 GPRESSURE: 116800 0 0 0 0 0 0 0 0 0 PRESSAVG: 116800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116800 0 0 0 0 0 0 0 0 0 ENERGY: 116800 3895.9776 6698.6600 5439.7657 1266.8142 -41.7258 -1239.0366 0.0000 36814.3924 7168.9587 60003.8062 298.0982 52834.8475 60064.4873 299.1244 PRESSURE: 116900 0 0 0 0 0 0 0 0 0 GPRESSURE: 116900 0 0 0 0 0 0 0 0 0 PRESSAVG: 116900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116900 0 0 0 0 0 0 0 0 0 ENERGY: 116900 3986.4000 6589.9622 5433.2969 1187.2290 -40.7492 -1225.0481 0.0000 36786.4729 7155.6975 59873.2612 297.5468 52717.5636 59937.7046 298.0492 PRESSURE: 117000 0 0 0 0 0 0 0 0 0 GPRESSURE: 117000 0 0 0 0 0 0 0 0 0 PRESSAVG: 117000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117000 0 0 0 0 0 0 0 0 0 TIMING: 117000 CPU: 2392.92, 0.0202246/step Wall: 2402.97, 0.0203217/step, 2.17329 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 3854.0556 6717.8294 5468.7212 1205.7023 -41.0048 -1201.8059 0.0000 36745.0308 7147.3070 59895.8356 297.1979 52748.5286 59961.3874 296.9913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117100 0 0 0 0 0 0 0 0 0 GPRESSURE: 117100 0 0 0 0 0 0 0 0 0 PRESSAVG: 117100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117100 0 0 0 0 0 0 0 0 0 ENERGY: 117100 3899.7430 6646.0581 5486.8122 1223.5747 -40.3549 -1285.9432 0.0000 36798.8627 7129.7637 59858.5163 296.4684 52728.7526 59922.3439 297.3441 PRESSURE: 117200 0 0 0 0 0 0 0 0 0 GPRESSURE: 117200 0 0 0 0 0 0 0 0 0 PRESSAVG: 117200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117200 0 0 0 0 0 0 0 0 0 ENERGY: 117200 3936.5228 6606.5831 5496.1595 1253.0361 -39.9669 -1174.7028 0.0000 36782.5789 7040.9020 59901.1128 292.7734 52860.2108 59956.8953 296.0426 PRESSURE: 117300 0 0 0 0 0 0 0 0 0 GPRESSURE: 117300 0 0 0 0 0 0 0 0 0 PRESSAVG: 117300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117300 0 0 0 0 0 0 0 0 0 ENERGY: 117300 4007.4393 6589.0677 5486.5076 1226.5149 -39.0254 -1174.4876 0.0000 36784.7803 7013.9162 59894.7130 291.6512 52880.7968 59956.1035 297.4216 PRESSURE: 117400 0 0 0 0 0 0 0 0 0 GPRESSURE: 117400 0 0 0 0 0 0 0 0 0 PRESSAVG: 117400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117400 0 0 0 0 0 0 0 0 0 ENERGY: 117400 3912.9990 6661.2089 5481.1195 1198.2948 -38.7048 -1129.9531 0.0000 36778.0726 7107.7576 59970.7947 295.5533 52863.0371 60032.9915 298.0761 PRESSURE: 117500 0 0 0 0 0 0 0 0 0 GPRESSURE: 117500 0 0 0 0 0 0 0 0 0 PRESSAVG: 117500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117500 0 0 0 0 0 0 0 0 0 ENERGY: 117500 3934.9431 6707.8181 5418.5437 1220.4142 -38.5462 -1254.3741 0.0000 36755.8257 7162.2229 59906.8473 297.8181 52744.6244 59970.7183 298.2843 PRESSURE: 117600 0 0 0 0 0 0 0 0 0 GPRESSURE: 117600 0 0 0 0 0 0 0 0 0 PRESSAVG: 117600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117600 0 0 0 0 0 0 0 0 0 ENERGY: 117600 3874.6646 6686.3128 5475.0642 1229.7691 -37.3982 -1222.8748 0.0000 36750.2234 7237.8957 59993.6567 300.9647 52755.7610 60056.3669 298.0704 PRESSURE: 117700 0 0 0 0 0 0 0 0 0 GPRESSURE: 117700 0 0 0 0 0 0 0 0 0 PRESSAVG: 117700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117700 0 0 0 0 0 0 0 0 0 ENERGY: 117700 3850.2923 6702.7678 5459.0320 1189.0202 -39.5703 -1204.1153 0.0000 36729.3530 7217.7966 59904.5764 300.1289 52686.7797 59972.4025 298.8859 PRESSURE: 117800 0 0 0 0 0 0 0 0 0 GPRESSURE: 117800 0 0 0 0 0 0 0 0 0 PRESSAVG: 117800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117800 0 0 0 0 0 0 0 0 0 ENERGY: 117800 3838.7663 6673.3760 5471.8575 1242.2715 -39.9619 -1149.6810 0.0000 36724.3879 7154.0986 59915.1149 297.4803 52761.0164 59978.6628 298.2247 PRESSURE: 117900 0 0 0 0 0 0 0 0 0 GPRESSURE: 117900 0 0 0 0 0 0 0 0 0 PRESSAVG: 117900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117900 0 0 0 0 0 0 0 0 0 ENERGY: 117900 3963.2905 6657.4659 5417.7482 1218.0106 -37.6197 -1192.3464 0.0000 36761.7996 7233.0706 60021.4194 300.7641 52788.3488 60094.1249 298.4973 PRESSURE: 118000 0 0 0 0 0 0 0 0 0 GPRESSURE: 118000 0 0 0 0 0 0 0 0 0 PRESSAVG: 118000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118000 0 0 0 0 0 0 0 0 0 TIMING: 118000 CPU: 2413.22, 0.0202957/step Wall: 2423.42, 0.0204486/step, 2.18118 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 3945.2215 6740.4203 5486.7566 1218.5124 -38.5010 -1258.9881 0.0000 36789.3150 7134.6562 60017.3929 296.6718 52882.7368 60081.6922 299.9585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118100 0 0 0 0 0 0 0 0 0 GPRESSURE: 118100 0 0 0 0 0 0 0 0 0 PRESSAVG: 118100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118100 0 0 0 0 0 0 0 0 0 ENERGY: 118100 3995.7272 6660.6732 5439.4699 1197.0576 -39.2215 -1262.8083 0.0000 36817.5033 7177.9556 59986.3571 298.4723 52808.4015 60045.2020 298.1496 PRESSURE: 118200 0 0 0 0 0 0 0 0 0 GPRESSURE: 118200 0 0 0 0 0 0 0 0 0 PRESSAVG: 118200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118200 0 0 0 0 0 0 0 0 0 ENERGY: 118200 3901.7381 6682.4219 5418.8954 1217.1204 -39.4572 -1205.4351 0.0000 36826.4451 7236.9728 60038.7013 300.9263 52801.7285 60109.2678 298.8676 PRESSURE: 118300 0 0 0 0 0 0 0 0 0 GPRESSURE: 118300 0 0 0 0 0 0 0 0 0 PRESSAVG: 118300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118300 0 0 0 0 0 0 0 0 0 ENERGY: 118300 3912.8776 6690.0068 5483.3778 1229.5081 -40.3855 -1242.1023 0.0000 36819.0831 7213.5945 60065.9600 299.9542 52852.3655 60127.3304 300.6029 PRESSURE: 118400 0 0 0 0 0 0 0 0 0 GPRESSURE: 118400 0 0 0 0 0 0 0 0 0 PRESSAVG: 118400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118400 0 0 0 0 0 0 0 0 0 ENERGY: 118400 3981.0816 6618.4936 5451.8709 1297.9159 -41.9316 -1244.6174 0.0000 36808.5233 7215.7840 60087.1204 300.0453 52871.3364 60149.4717 301.3579 PRESSURE: 118500 0 0 0 0 0 0 0 0 0 GPRESSURE: 118500 0 0 0 0 0 0 0 0 0 PRESSAVG: 118500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118500 0 0 0 0 0 0 0 0 0 ENERGY: 118500 3974.6716 6719.4122 5449.0466 1215.8422 -40.8226 -1240.6560 0.0000 36800.9189 7182.2834 60060.6963 298.6522 52878.4129 60118.0246 301.7779 PRESSURE: 118600 0 0 0 0 0 0 0 0 0 GPRESSURE: 118600 0 0 0 0 0 0 0 0 0 PRESSAVG: 118600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118600 0 0 0 0 0 0 0 0 0 ENERGY: 118600 3949.2604 6678.2271 5473.8637 1214.9829 -41.4391 -1248.8207 0.0000 36801.2860 7235.0880 60062.4484 300.8480 52827.3604 60125.3685 300.2916 PRESSURE: 118700 0 0 0 0 0 0 0 0 0 GPRESSURE: 118700 0 0 0 0 0 0 0 0 0 PRESSAVG: 118700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118700 0 0 0 0 0 0 0 0 0 ENERGY: 118700 3993.0683 6579.8286 5438.5218 1258.6692 -42.5617 -1164.1597 0.0000 36785.5937 7211.2015 60060.1616 299.8547 52848.9601 60122.5152 300.8912 PRESSURE: 118800 0 0 0 0 0 0 0 0 0 GPRESSURE: 118800 0 0 0 0 0 0 0 0 0 PRESSAVG: 118800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118800 0 0 0 0 0 0 0 0 0 ENERGY: 118800 3952.6469 6605.3670 5500.8956 1247.3681 -40.2127 -1255.2331 0.0000 36791.5661 7225.7289 60028.1267 300.4588 52802.3978 60086.3967 301.2515 PRESSURE: 118900 0 0 0 0 0 0 0 0 0 GPRESSURE: 118900 0 0 0 0 0 0 0 0 0 PRESSAVG: 118900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118900 0 0 0 0 0 0 0 0 0 ENERGY: 118900 3988.2017 6683.4623 5456.8092 1263.0835 -40.5855 -1252.9976 0.0000 36772.7576 7175.1543 60045.8855 298.3558 52870.7313 60104.1915 300.1173 PRESSURE: 119000 0 0 0 0 0 0 0 0 0 GPRESSURE: 119000 0 0 0 0 0 0 0 0 0 PRESSAVG: 119000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119000 0 0 0 0 0 0 0 0 0 TIMING: 119000 CPU: 2433.43, 0.0202064/step Wall: 2443.7, 0.0202834/step, 2.15793 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 4009.1116 6680.9746 5486.9760 1216.0115 -40.0596 -1229.6566 0.0000 36752.4062 7229.8739 60105.6375 300.6311 52875.7636 60168.8287 301.3538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119100 0 0 0 0 0 0 0 0 0 GPRESSURE: 119100 0 0 0 0 0 0 0 0 0 PRESSAVG: 119100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119100 0 0 0 0 0 0 0 0 0 ENERGY: 119100 4000.4813 6723.4839 5477.1117 1221.3006 -39.3378 -1263.1150 0.0000 36763.0868 7164.9568 60047.9685 297.9318 52883.0116 60108.8865 299.9567 PRESSURE: 119200 0 0 0 0 0 0 0 0 0 GPRESSURE: 119200 0 0 0 0 0 0 0 0 0 PRESSAVG: 119200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119200 0 0 0 0 0 0 0 0 0 ENERGY: 119200 3944.5160 6663.8994 5434.6174 1236.3709 -37.9195 -1182.2884 0.0000 36768.9577 7274.5195 60102.6729 302.4876 52828.1534 60164.1786 300.4292 PRESSURE: 119300 0 0 0 0 0 0 0 0 0 GPRESSURE: 119300 0 0 0 0 0 0 0 0 0 PRESSAVG: 119300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119300 0 0 0 0 0 0 0 0 0 ENERGY: 119300 3947.7310 6679.0409 5492.9257 1247.5163 -38.2868 -1173.9554 0.0000 36744.5654 7203.7957 60103.3327 299.5468 52899.5370 60166.9756 301.4255 PRESSURE: 119400 0 0 0 0 0 0 0 0 0 GPRESSURE: 119400 0 0 0 0 0 0 0 0 0 PRESSAVG: 119400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119400 0 0 0 0 0 0 0 0 0 ENERGY: 119400 3915.3398 6786.6828 5511.2568 1176.7861 -37.5540 -1197.5541 0.0000 36748.6288 7186.5030 60090.0892 298.8277 52903.5862 60155.3988 301.6888 PRESSURE: 119500 0 0 0 0 0 0 0 0 0 GPRESSURE: 119500 0 0 0 0 0 0 0 0 0 PRESSAVG: 119500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119500 0 0 0 0 0 0 0 0 0 ENERGY: 119500 3977.7249 6755.4713 5526.0658 1228.9927 -37.9865 -1233.4733 0.0000 36771.7233 7194.9045 60183.4227 299.1770 52988.5182 60250.2158 302.3358 PRESSURE: 119600 0 0 0 0 0 0 0 0 0 GPRESSURE: 119600 0 0 0 0 0 0 0 0 0 PRESSAVG: 119600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119600 0 0 0 0 0 0 0 0 0 ENERGY: 119600 3923.9273 6689.6394 5489.7208 1228.0854 -39.1498 -1270.2350 0.0000 36804.3787 7277.8533 60104.2201 302.6262 52826.3668 60170.8350 303.1947 PRESSURE: 119700 0 0 0 0 0 0 0 0 0 GPRESSURE: 119700 0 0 0 0 0 0 0 0 0 PRESSAVG: 119700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119700 0 0 0 0 0 0 0 0 0 ENERGY: 119700 3962.0824 6602.5615 5486.0502 1224.5809 -37.3853 -1235.1886 0.0000 36808.6953 7246.6706 60058.0670 301.3296 52811.3964 60121.5738 300.9248 PRESSURE: 119800 0 0 0 0 0 0 0 0 0 GPRESSURE: 119800 0 0 0 0 0 0 0 0 0 PRESSAVG: 119800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119800 0 0 0 0 0 0 0 0 0 ENERGY: 119800 3937.4189 6730.0843 5460.1562 1208.3113 -37.1788 -1181.0371 0.0000 36813.1001 7208.2581 60139.1129 299.7323 52930.8548 60202.5001 301.0400 PRESSURE: 119900 0 0 0 0 0 0 0 0 0 GPRESSURE: 119900 0 0 0 0 0 0 0 0 0 PRESSAVG: 119900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119900 0 0 0 0 0 0 0 0 0 ENERGY: 119900 3923.7466 6763.9132 5505.9132 1191.1682 -36.1107 -1200.8721 0.0000 36815.2579 7132.6669 60095.6832 296.5891 52963.0163 60154.3761 300.4763 PRESSURE: 120000 0 0 0 0 0 0 0 0 0 GPRESSURE: 120000 0 0 0 0 0 0 0 0 0 PRESSAVG: 120000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120000 0 0 0 0 0 0 0 0 0 TIMING: 120000 CPU: 2453.74, 0.0203116/step Wall: 2464.09, 0.0203881/step, 2.1634 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 3912.8492 6691.3129 5447.7706 1202.7381 -35.8937 -1227.9837 0.0000 36793.6094 7267.4356 60051.8385 302.1930 52784.4029 60118.7114 299.2825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120100 0 0 0 0 0 0 0 0 0 GPRESSURE: 120100 0 0 0 0 0 0 0 0 0 PRESSAVG: 120100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120100 0 0 0 0 0 0 0 0 0 ENERGY: 120100 3912.3731 6645.1033 5476.3184 1215.3379 -34.6892 -1161.6361 0.0000 36778.1372 7220.2249 60051.1695 300.2299 52830.9446 60115.7989 299.9927 PRESSURE: 120200 0 0 0 0 0 0 0 0 0 GPRESSURE: 120200 0 0 0 0 0 0 0 0 0 PRESSAVG: 120200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120200 0 0 0 0 0 0 0 0 0 ENERGY: 120200 3982.4479 6725.2106 5436.7248 1188.5893 -38.2967 -1236.3098 0.0000 36795.6468 7246.7766 60100.7895 301.3340 52854.0129 60163.3099 299.7642 LDB: ============= START OF LOAD BALANCING ============== 2470.32 LDB: ============== END OF LOAD BALANCING =============== 2470.32 LDB: =============== DONE WITH MIGRATION ================ 2470.33 PRESSURE: 120300 0 0 0 0 0 0 0 0 0 GPRESSURE: 120300 0 0 0 0 0 0 0 0 0 PRESSAVG: 120300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120300 0 0 0 0 0 0 0 0 0 ENERGY: 120300 3940.8395 6624.1548 5475.3101 1242.0031 -34.6892 -1197.6489 0.0000 36776.6423 7243.6454 60070.2572 301.2038 52826.6118 60132.4491 301.0958 LDB: ============= START OF LOAD BALANCING ============== 2472.36 LDB: ============== END OF LOAD BALANCING =============== 2472.36 LDB: =============== DONE WITH MIGRATION ================ 2472.37 PRESSURE: 120400 0 0 0 0 0 0 0 0 0 GPRESSURE: 120400 0 0 0 0 0 0 0 0 0 PRESSAVG: 120400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120400 0 0 0 0 0 0 0 0 0 ENERGY: 120400 3899.2132 6745.4439 5436.1868 1241.1127 -36.8897 -1225.4212 0.0000 36801.5910 7228.5109 60089.7477 300.5745 52861.2368 60153.4441 300.4435 PRESSURE: 120500 0 0 0 0 0 0 0 0 0 GPRESSURE: 120500 0 0 0 0 0 0 0 0 0 PRESSAVG: 120500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120500 0 0 0 0 0 0 0 0 0 ENERGY: 120500 3874.7114 6705.9239 5447.4904 1218.7436 -34.2706 -1227.5078 0.0000 36780.1818 7249.6516 60014.9243 301.4535 52765.2727 60079.1746 300.5514 PRESSURE: 120600 0 0 0 0 0 0 0 0 0 GPRESSURE: 120600 0 0 0 0 0 0 0 0 0 PRESSAVG: 120600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120600 0 0 0 0 0 0 0 0 0 ENERGY: 120600 3906.9839 6700.6598 5490.3000 1232.9092 -35.4937 -1282.0296 0.0000 36795.8143 7185.3828 59994.5267 298.7811 52809.1440 60052.4653 300.1927 PRESSURE: 120700 0 0 0 0 0 0 0 0 0 GPRESSURE: 120700 0 0 0 0 0 0 0 0 0 PRESSAVG: 120700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120700 0 0 0 0 0 0 0 0 0 ENERGY: 120700 3894.5086 6652.8742 5491.1186 1269.4223 -36.9780 -1253.7286 0.0000 36781.8508 7110.4613 59909.5291 295.6657 52799.0678 59968.3816 299.2815 PRESSURE: 120800 0 0 0 0 0 0 0 0 0 GPRESSURE: 120800 0 0 0 0 0 0 0 0 0 PRESSAVG: 120800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120800 0 0 0 0 0 0 0 0 0 ENERGY: 120800 3860.2667 6681.4828 5436.7042 1240.3630 -37.0544 -1215.3687 0.0000 36756.5790 7161.3112 59884.2837 297.7802 52722.9726 59949.6420 297.0560 PRESSURE: 120900 0 0 0 0 0 0 0 0 0 GPRESSURE: 120900 0 0 0 0 0 0 0 0 0 PRESSAVG: 120900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120900 0 0 0 0 0 0 0 0 0 ENERGY: 120900 3907.2787 6485.4275 5463.6794 1302.3421 -36.7979 -1091.0642 0.0000 36734.3701 7155.6812 59920.9170 297.5461 52765.2358 59987.7230 298.0178 PRESSURE: 121000 0 0 0 0 0 0 0 0 0 GPRESSURE: 121000 0 0 0 0 0 0 0 0 0 PRESSAVG: 121000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121000 0 0 0 0 0 0 0 0 0 TIMING: 121000 CPU: 2473.93, 0.0201916/step Wall: 2484.39, 0.0202983/step, 2.14824 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 3895.4940 6725.7864 5467.3703 1208.8782 -37.5846 -1145.8554 0.0000 36760.4454 7099.3431 59973.8774 295.2034 52874.5343 60035.6258 299.3216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121100 0 0 0 0 0 0 0 0 0 GPRESSURE: 121100 0 0 0 0 0 0 0 0 0 PRESSAVG: 121100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121100 0 0 0 0 0 0 0 0 0 ENERGY: 121100 3959.4694 6676.9733 5487.4806 1223.3838 -38.8330 -1292.1411 0.0000 36784.4255 7138.2652 59939.0237 296.8219 52800.7584 59997.1161 298.8468 PRESSURE: 121200 0 0 0 0 0 0 0 0 0 GPRESSURE: 121200 0 0 0 0 0 0 0 0 0 PRESSAVG: 121200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121200 0 0 0 0 0 0 0 0 0 ENERGY: 121200 3872.7077 6671.4955 5490.8858 1178.3584 -37.0153 -1233.4329 0.0000 36765.6795 7205.2760 59913.9548 299.6083 52708.6788 59977.6489 298.2694 PRESSURE: 121300 0 0 0 0 0 0 0 0 0 GPRESSURE: 121300 0 0 0 0 0 0 0 0 0 PRESSAVG: 121300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121300 0 0 0 0 0 0 0 0 0 ENERGY: 121300 3983.6277 6537.3710 5507.7555 1229.5297 -36.0478 -1225.6325 0.0000 36748.3599 7080.1882 59825.1517 294.4069 52744.9634 59884.1284 296.6251 PRESSURE: 121400 0 0 0 0 0 0 0 0 0 GPRESSURE: 121400 0 0 0 0 0 0 0 0 0 PRESSAVG: 121400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121400 0 0 0 0 0 0 0 0 0 ENERGY: 121400 3900.2055 6638.9615 5464.7466 1224.0581 -39.4595 -1234.9857 0.0000 36774.0543 7108.8748 59836.4555 295.5998 52727.5807 59896.2217 295.7432 PRESSURE: 121500 0 0 0 0 0 0 0 0 0 GPRESSURE: 121500 0 0 0 0 0 0 0 0 0 PRESSAVG: 121500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121500 0 0 0 0 0 0 0 0 0 ENERGY: 121500 3877.1026 6674.5455 5488.8840 1221.8565 -39.6800 -1309.3707 0.0000 36788.2596 7161.4285 59863.0261 297.7851 52701.5976 59930.1028 296.3248 PRESSURE: 121600 0 0 0 0 0 0 0 0 0 GPRESSURE: 121600 0 0 0 0 0 0 0 0 0 PRESSAVG: 121600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121600 0 0 0 0 0 0 0 0 0 ENERGY: 121600 3913.3336 6626.2007 5426.5257 1233.6144 -39.6110 -1271.7635 0.0000 36778.6366 7204.2291 59871.1656 299.5648 52666.9365 59930.9781 297.3097 PRESSURE: 121700 0 0 0 0 0 0 0 0 0 GPRESSURE: 121700 0 0 0 0 0 0 0 0 0 PRESSAVG: 121700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121700 0 0 0 0 0 0 0 0 0 ENERGY: 121700 3855.3977 6512.8084 5474.5807 1250.7845 -37.5546 -1209.7628 0.0000 36759.0902 7255.9571 59861.3012 301.7157 52605.3441 59922.7432 297.5101 PRESSURE: 121800 0 0 0 0 0 0 0 0 0 GPRESSURE: 121800 0 0 0 0 0 0 0 0 0 PRESSAVG: 121800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121800 0 0 0 0 0 0 0 0 0 ENERGY: 121800 3897.8303 6719.5253 5521.3004 1232.3820 -39.1145 -1236.2305 0.0000 36772.1300 7061.9926 59929.8156 293.6503 52867.8230 59993.3665 297.6228 PRESSURE: 121900 0 0 0 0 0 0 0 0 0 GPRESSURE: 121900 0 0 0 0 0 0 0 0 0 PRESSAVG: 121900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121900 0 0 0 0 0 0 0 0 0 ENERGY: 121900 3880.7600 6712.0373 5452.6224 1223.8359 -40.0597 -1240.9182 0.0000 36780.5817 7144.9646 59913.8241 297.1005 52768.8595 59972.4926 297.6273 PRESSURE: 122000 0 0 0 0 0 0 0 0 0 GPRESSURE: 122000 0 0 0 0 0 0 0 0 0 PRESSAVG: 122000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122000 0 0 0 0 0 0 0 0 0 TIMING: 122000 CPU: 2494.17, 0.0202402/step Wall: 2504.7, 0.0203148/step, 2.14434 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 3869.4762 6659.8258 5447.8047 1229.5903 -38.0421 -1247.0440 0.0000 36792.5028 7147.5292 59861.6430 297.2071 52714.1137 59928.4913 296.1749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122100 0 0 0 0 0 0 0 0 0 GPRESSURE: 122100 0 0 0 0 0 0 0 0 0 PRESSAVG: 122100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122100 0 0 0 0 0 0 0 0 0 ENERGY: 122100 3872.3728 6597.5178 5478.8725 1243.7039 -39.1672 -1203.5114 0.0000 36788.2322 7142.1462 59880.1667 296.9833 52738.0206 59941.6536 297.5253 PRESSURE: 122200 0 0 0 0 0 0 0 0 0 GPRESSURE: 122200 0 0 0 0 0 0 0 0 0 PRESSAVG: 122200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122200 0 0 0 0 0 0 0 0 0 ENERGY: 122200 3889.6166 6727.2560 5436.8882 1254.4280 -37.2724 -1218.7699 0.0000 36760.2556 7064.3698 59876.7719 293.7492 52812.4021 59942.0734 296.6948 PRESSURE: 122300 0 0 0 0 0 0 0 0 0 GPRESSURE: 122300 0 0 0 0 0 0 0 0 0 PRESSAVG: 122300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122300 0 0 0 0 0 0 0 0 0 ENERGY: 122300 3914.0309 6701.8877 5475.4360 1242.4703 -37.0546 -1253.6845 0.0000 36751.7545 7202.9638 59997.8042 299.5122 52794.8404 60061.4176 296.9166 PRESSURE: 122400 0 0 0 0 0 0 0 0 0 GPRESSURE: 122400 0 0 0 0 0 0 0 0 0 PRESSAVG: 122400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122400 0 0 0 0 0 0 0 0 0 ENERGY: 122400 3968.6250 6621.8623 5485.9987 1217.2714 -38.6318 -1270.5080 0.0000 36764.7703 7304.2231 60053.6110 303.7227 52749.3879 60121.7447 300.8617 PRESSURE: 122500 0 0 0 0 0 0 0 0 0 GPRESSURE: 122500 0 0 0 0 0 0 0 0 0 PRESSAVG: 122500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122500 0 0 0 0 0 0 0 0 0 ENERGY: 122500 3910.0773 6629.6794 5478.4173 1232.5663 -38.1478 -1166.7255 0.0000 36752.6255 7195.1168 59993.6094 299.1859 52798.4926 60050.6831 300.2826 PRESSURE: 122600 0 0 0 0 0 0 0 0 0 GPRESSURE: 122600 0 0 0 0 0 0 0 0 0 PRESSAVG: 122600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122600 0 0 0 0 0 0 0 0 0 ENERGY: 122600 3898.6879 6700.1042 5445.2775 1246.3684 -38.9666 -1229.6256 0.0000 36745.4946 7301.9202 60069.2607 303.6270 52767.3405 60129.9288 300.9553 PRESSURE: 122700 0 0 0 0 0 0 0 0 0 GPRESSURE: 122700 0 0 0 0 0 0 0 0 0 PRESSAVG: 122700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122700 0 0 0 0 0 0 0 0 0 ENERGY: 122700 3878.2743 6558.0495 5544.8628 1232.4113 -37.5602 -1187.3995 0.0000 36749.0349 7305.2924 60042.9655 303.7672 52737.6731 60112.0405 301.0013 PRESSURE: 122800 0 0 0 0 0 0 0 0 0 GPRESSURE: 122800 0 0 0 0 0 0 0 0 0 PRESSAVG: 122800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122800 0 0 0 0 0 0 0 0 0 ENERGY: 122800 3937.5268 6640.6069 5502.4015 1199.0435 -36.0734 -1259.2888 0.0000 36771.0736 7232.6547 59987.9450 300.7468 52755.2902 60048.6564 299.8021 PRESSURE: 122900 0 0 0 0 0 0 0 0 0 GPRESSURE: 122900 0 0 0 0 0 0 0 0 0 PRESSAVG: 122900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122900 0 0 0 0 0 0 0 0 0 ENERGY: 122900 3929.5206 6539.3306 5480.1637 1254.4457 -37.5806 -1161.6919 0.0000 36731.4560 7174.2825 59909.9266 298.3195 52735.6441 59975.1365 299.2918 PRESSURE: 123000 0 0 0 0 0 0 0 0 0 GPRESSURE: 123000 0 0 0 0 0 0 0 0 0 PRESSAVG: 123000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123000 0 0 0 0 0 0 0 0 0 TIMING: 123000 CPU: 2514.32, 0.0201535/step Wall: 2524.93, 0.0202289/step, 2.12965 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 3943.3977 6733.1851 5503.3314 1175.7169 -36.8705 -1190.9977 0.0000 36743.6598 7019.0355 59890.4582 291.8641 52871.4227 59955.8313 298.1832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123100 0 0 0 0 0 0 0 0 0 GPRESSURE: 123100 0 0 0 0 0 0 0 0 0 PRESSAVG: 123100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123100 0 0 0 0 0 0 0 0 0 ENERGY: 123100 3970.3406 6643.2825 5492.2046 1217.6927 -36.3807 -1199.4426 0.0000 36735.2566 7125.4432 59948.3970 296.2887 52822.9538 60008.3418 297.0193 PRESSURE: 123200 0 0 0 0 0 0 0 0 0 GPRESSURE: 123200 0 0 0 0 0 0 0 0 0 PRESSAVG: 123200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123200 0 0 0 0 0 0 0 0 0 ENERGY: 123200 3905.8111 6688.4447 5517.9678 1196.2298 -36.1132 -1240.9809 0.0000 36734.7291 7199.0112 59965.0996 299.3478 52766.0884 60027.7947 298.9139 PRESSURE: 123300 0 0 0 0 0 0 0 0 0 GPRESSURE: 123300 0 0 0 0 0 0 0 0 0 PRESSAVG: 123300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123300 0 0 0 0 0 0 0 0 0 ENERGY: 123300 3905.9620 6676.6192 5477.7095 1227.4183 -36.3730 -1234.6172 0.0000 36743.5903 7235.2987 59995.6079 300.8567 52760.3092 60057.5338 299.3505 PRESSURE: 123400 0 0 0 0 0 0 0 0 0 GPRESSURE: 123400 0 0 0 0 0 0 0 0 0 PRESSAVG: 123400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123400 0 0 0 0 0 0 0 0 0 ENERGY: 123400 3888.4013 6608.3690 5449.6356 1251.9262 -35.7373 -1164.2293 0.0000 36728.6323 7107.0558 59834.0534 295.5241 52726.9977 59904.0715 297.6961 PRESSURE: 123500 0 0 0 0 0 0 0 0 0 GPRESSURE: 123500 0 0 0 0 0 0 0 0 0 PRESSAVG: 123500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123500 0 0 0 0 0 0 0 0 0 ENERGY: 123500 3924.5384 6648.3836 5450.6331 1186.8827 -36.2189 -1271.7999 0.0000 36773.9430 7175.3663 59851.7283 298.3646 52676.3620 59912.4516 297.0818 PRESSURE: 123600 0 0 0 0 0 0 0 0 0 GPRESSURE: 123600 0 0 0 0 0 0 0 0 0 PRESSAVG: 123600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123600 0 0 0 0 0 0 0 0 0 ENERGY: 123600 3873.3723 6642.9097 5496.3282 1233.3077 -36.1173 -1170.0830 0.0000 36746.0340 7130.3286 59916.0802 296.4919 52785.7516 59975.0092 297.4056 PRESSURE: 123700 0 0 0 0 0 0 0 0 0 GPRESSURE: 123700 0 0 0 0 0 0 0 0 0 PRESSAVG: 123700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123700 0 0 0 0 0 0 0 0 0 ENERGY: 123700 3876.7977 6632.9979 5448.8722 1245.9094 -37.3449 -1214.7232 0.0000 36758.1575 7180.9352 59891.6017 298.5962 52710.6665 59958.1082 297.9222 PRESSURE: 123800 0 0 0 0 0 0 0 0 0 GPRESSURE: 123800 0 0 0 0 0 0 0 0 0 PRESSAVG: 123800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123800 0 0 0 0 0 0 0 0 0 ENERGY: 123800 3910.1873 6618.4758 5424.4341 1248.2221 -36.7520 -1263.6617 0.0000 36767.9778 7105.6189 59774.5024 295.4644 52668.8834 59836.7527 296.0014 PRESSURE: 123900 0 0 0 0 0 0 0 0 0 GPRESSURE: 123900 0 0 0 0 0 0 0 0 0 PRESSAVG: 123900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123900 0 0 0 0 0 0 0 0 0 ENERGY: 123900 3874.6762 6668.9508 5426.6995 1181.4246 -35.6033 -1233.7849 0.0000 36796.3340 7223.1515 59901.8484 300.3516 52678.6969 59963.6877 297.7402 PRESSURE: 124000 0 0 0 0 0 0 0 0 0 GPRESSURE: 124000 0 0 0 0 0 0 0 0 0 PRESSAVG: 124000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124000 0 0 0 0 0 0 0 0 0 TIMING: 124000 CPU: 2534.58, 0.0202572/step Wall: 2545.28, 0.0203439/step, 2.13611 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 3934.5173 6547.1101 5467.1901 1274.8464 -36.2138 -1315.1471 0.0000 36813.4838 7203.5692 59889.3561 299.5373 52685.7868 59958.0943 297.4637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124100 0 0 0 0 0 0 0 0 0 GPRESSURE: 124100 0 0 0 0 0 0 0 0 0 PRESSAVG: 124100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124100 0 0 0 0 0 0 0 0 0 ENERGY: 124100 3923.6531 6562.0900 5430.9712 1235.2792 -35.4624 -1237.3934 0.0000 36813.0410 7175.3318 59867.5106 298.3632 52692.1788 59928.7279 297.3473 PRESSURE: 124200 0 0 0 0 0 0 0 0 0 GPRESSURE: 124200 0 0 0 0 0 0 0 0 0 PRESSAVG: 124200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124200 0 0 0 0 0 0 0 0 0 ENERGY: 124200 3969.3387 6656.0333 5382.3680 1235.9135 -36.4156 -1290.1203 0.0000 36787.2134 7235.9974 59940.3283 300.8858 52704.3309 60001.0877 298.2554 LDB: ============= START OF LOAD BALANCING ============== 2551.46 LDB: ============== END OF LOAD BALANCING =============== 2551.46 LDB: =============== DONE WITH MIGRATION ================ 2551.46 PRESSURE: 124300 0 0 0 0 0 0 0 0 0 GPRESSURE: 124300 0 0 0 0 0 0 0 0 0 PRESSAVG: 124300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124300 0 0 0 0 0 0 0 0 0 ENERGY: 124300 3912.1539 6651.2437 5437.3774 1216.1250 -36.7090 -1187.6534 0.0000 36771.1678 7130.3884 59894.0938 296.4944 52763.7054 59952.7612 298.9982 LDB: ============= START OF LOAD BALANCING ============== 2553.51 LDB: ============== END OF LOAD BALANCING =============== 2553.52 LDB: =============== DONE WITH MIGRATION ================ 2553.52 PRESSURE: 124400 0 0 0 0 0 0 0 0 0 GPRESSURE: 124400 0 0 0 0 0 0 0 0 0 PRESSAVG: 124400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124400 0 0 0 0 0 0 0 0 0 ENERGY: 124400 3863.3803 6671.6075 5442.6515 1219.1390 -37.0567 -1231.9472 0.0000 36754.5229 7129.5665 59811.8639 296.4602 52682.2973 59876.7978 297.7463 PRESSURE: 124500 0 0 0 0 0 0 0 0 0 GPRESSURE: 124500 0 0 0 0 0 0 0 0 0 PRESSAVG: 124500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124500 0 0 0 0 0 0 0 0 0 ENERGY: 124500 3859.8356 6649.4892 5442.3079 1241.3137 -39.2448 -1240.3983 0.0000 36763.7065 7232.4543 59909.4640 300.7384 52677.0097 59973.8112 297.1288 PRESSURE: 124600 0 0 0 0 0 0 0 0 0 GPRESSURE: 124600 0 0 0 0 0 0 0 0 0 PRESSAVG: 124600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124600 0 0 0 0 0 0 0 0 0 ENERGY: 124600 3945.3651 6619.2253 5430.6330 1228.7664 -40.3233 -1227.2009 0.0000 36759.1067 7217.1786 59932.7509 300.1032 52715.5723 59993.9589 299.6251 PRESSURE: 124700 0 0 0 0 0 0 0 0 0 GPRESSURE: 124700 0 0 0 0 0 0 0 0 0 PRESSAVG: 124700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124700 0 0 0 0 0 0 0 0 0 ENERGY: 124700 3878.0621 6609.9435 5421.5212 1234.0957 -38.6495 -1204.2637 0.0000 36774.0198 7143.2146 59817.9437 297.0277 52674.7291 59882.2945 298.3482 PRESSURE: 124800 0 0 0 0 0 0 0 0 0 GPRESSURE: 124800 0 0 0 0 0 0 0 0 0 PRESSAVG: 124800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124800 0 0 0 0 0 0 0 0 0 ENERGY: 124800 3846.7557 6641.6607 5417.8521 1245.8584 -36.2508 -1245.0589 0.0000 36801.9583 7004.9568 59677.7323 291.2787 52672.7755 59742.3686 294.9190 PRESSURE: 124900 0 0 0 0 0 0 0 0 0 GPRESSURE: 124900 0 0 0 0 0 0 0 0 0 PRESSAVG: 124900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124900 0 0 0 0 0 0 0 0 0 ENERGY: 124900 3827.9862 6622.4693 5446.4046 1188.5745 -37.1911 -1291.1192 0.0000 36811.7301 7096.4006 59665.2549 295.0811 52568.8543 59736.6941 293.2616 PRESSURE: 125000 0 0 0 0 0 0 0 0 0 GPRESSURE: 125000 0 0 0 0 0 0 0 0 0 PRESSAVG: 125000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125000 0 0 0 0 0 0 0 0 0 TIMING: 125000 CPU: 2554.84, 0.0202559/step Wall: 2565.63, 0.0203498/step, 2.13108 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 3879.3026 6578.4732 5451.4871 1209.9327 -36.1535 -1270.1805 0.0000 36795.8378 7206.6933 59815.3926 299.6672 52608.6994 59881.2605 294.8229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125100 0 0 0 0 0 0 0 0 0 GPRESSURE: 125100 0 0 0 0 0 0 0 0 0 PRESSAVG: 125100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125100 0 0 0 0 0 0 0 0 0 ENERGY: 125100 3954.4237 6544.8988 5458.0039 1263.8586 -38.5406 -1251.7628 0.0000 36755.9616 7064.4174 59751.2606 293.7512 52686.8432 59810.2976 296.1706 PRESSURE: 125200 0 0 0 0 0 0 0 0 0 GPRESSURE: 125200 0 0 0 0 0 0 0 0 0 PRESSAVG: 125200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125200 0 0 0 0 0 0 0 0 0 ENERGY: 125200 3963.9497 6691.6850 5431.7431 1232.0164 -38.3467 -1257.5777 0.0000 36751.0800 7086.0075 59860.5572 294.6489 52774.5497 59916.9372 296.2192 PRESSURE: 125300 0 0 0 0 0 0 0 0 0 GPRESSURE: 125300 0 0 0 0 0 0 0 0 0 PRESSAVG: 125300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125300 0 0 0 0 0 0 0 0 0 ENERGY: 125300 3959.6857 6646.8829 5434.0493 1260.3902 -36.9714 -1281.0717 0.0000 36749.1155 7191.0302 59923.1107 299.0159 52732.0805 59990.2047 297.2245 PRESSURE: 125400 0 0 0 0 0 0 0 0 0 GPRESSURE: 125400 0 0 0 0 0 0 0 0 0 PRESSAVG: 125400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125400 0 0 0 0 0 0 0 0 0 ENERGY: 125400 3965.9668 6641.3876 5398.6745 1232.8362 -35.7117 -1199.6678 0.0000 36762.7879 7146.5422 59912.8155 297.1661 52766.2733 59976.5180 298.0963 PRESSURE: 125500 0 0 0 0 0 0 0 0 0 GPRESSURE: 125500 0 0 0 0 0 0 0 0 0 PRESSAVG: 125500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125500 0 0 0 0 0 0 0 0 0 ENERGY: 125500 3908.1904 6710.1201 5468.4687 1222.2037 -35.0175 -1192.3531 0.0000 36746.9786 7140.4081 59968.9989 296.9110 52828.5908 60032.2090 297.6750 PRESSURE: 125600 0 0 0 0 0 0 0 0 0 GPRESSURE: 125600 0 0 0 0 0 0 0 0 0 PRESSAVG: 125600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125600 0 0 0 0 0 0 0 0 0 ENERGY: 125600 3922.0094 6627.3774 5431.1050 1222.1282 -34.9197 -1179.4990 0.0000 36746.7235 7129.4571 59864.3818 296.4556 52734.9247 59931.2350 298.5873 PRESSURE: 125700 0 0 0 0 0 0 0 0 0 GPRESSURE: 125700 0 0 0 0 0 0 0 0 0 PRESSAVG: 125700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125700 0 0 0 0 0 0 0 0 0 ENERGY: 125700 3920.0254 6787.0355 5420.6825 1191.6906 -37.9267 -1279.9391 0.0000 36778.2939 7068.2415 59848.1037 293.9102 52779.8622 59909.3249 296.7355 PRESSURE: 125800 0 0 0 0 0 0 0 0 0 GPRESSURE: 125800 0 0 0 0 0 0 0 0 0 PRESSAVG: 125800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125800 0 0 0 0 0 0 0 0 0 ENERGY: 125800 3893.4301 6697.2717 5471.5988 1207.0081 -37.2614 -1249.0460 0.0000 36764.6277 7114.7480 59862.3770 295.8440 52747.6290 59928.6143 296.2694 PRESSURE: 125900 0 0 0 0 0 0 0 0 0 GPRESSURE: 125900 0 0 0 0 0 0 0 0 0 PRESSAVG: 125900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125900 0 0 0 0 0 0 0 0 0 ENERGY: 125900 3987.5460 6677.1273 5457.8992 1223.8840 -37.7357 -1291.1150 0.0000 36744.2436 7112.8133 59874.6628 295.7636 52761.8495 59939.4574 298.0453 PRESSURE: 126000 0 0 0 0 0 0 0 0 0 GPRESSURE: 126000 0 0 0 0 0 0 0 0 0 PRESSAVG: 126000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126000 0 0 0 0 0 0 0 0 0 TIMING: 126000 CPU: 2574.77, 0.0199312/step Wall: 2585.63, 0.0200063/step, 2.08954 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 3804.4553 6603.0133 5491.0419 1222.4972 -38.9300 -1207.0322 0.0000 36778.3849 7208.4843 59861.9147 299.7417 52653.4304 59931.8254 296.4080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126100 0 0 0 0 0 0 0 0 0 GPRESSURE: 126100 0 0 0 0 0 0 0 0 0 PRESSAVG: 126100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126100 0 0 0 0 0 0 0 0 0 ENERGY: 126100 3858.1004 6675.7654 5432.1333 1205.9210 -38.9040 -1172.0812 0.0000 36765.6958 7121.1212 59847.7519 296.1090 52726.6307 59913.8635 297.3226 PRESSURE: 126200 0 0 0 0 0 0 0 0 0 GPRESSURE: 126200 0 0 0 0 0 0 0 0 0 PRESSAVG: 126200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126200 0 0 0 0 0 0 0 0 0 ENERGY: 126200 3922.6394 6706.3574 5461.7212 1196.0677 -37.5662 -1289.0515 0.0000 36793.7617 7128.0931 59882.0229 296.3989 52753.9298 59946.7455 295.9233 PRESSURE: 126300 0 0 0 0 0 0 0 0 0 GPRESSURE: 126300 0 0 0 0 0 0 0 0 0 PRESSAVG: 126300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126300 0 0 0 0 0 0 0 0 0 ENERGY: 126300 3902.5667 6730.1541 5400.5256 1211.0877 -37.0115 -1215.6034 0.0000 36803.1726 7113.4586 59908.3504 295.7904 52794.8918 59965.0979 297.1548 PRESSURE: 126400 0 0 0 0 0 0 0 0 0 GPRESSURE: 126400 0 0 0 0 0 0 0 0 0 PRESSAVG: 126400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126400 0 0 0 0 0 0 0 0 0 ENERGY: 126400 3971.1692 6562.0361 5483.6450 1220.7293 -38.3252 -1203.5642 0.0000 36780.4016 7167.2406 59943.3324 298.0267 52776.0918 60012.1315 298.0540 PRESSURE: 126500 0 0 0 0 0 0 0 0 0 GPRESSURE: 126500 0 0 0 0 0 0 0 0 0 PRESSAVG: 126500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126500 0 0 0 0 0 0 0 0 0 ENERGY: 126500 3964.9417 6634.2290 5439.7730 1237.4211 -39.9941 -1171.8052 0.0000 36757.4686 7138.1049 59960.1391 296.8152 52822.0342 60016.0934 298.9537 PRESSURE: 126600 0 0 0 0 0 0 0 0 0 GPRESSURE: 126600 0 0 0 0 0 0 0 0 0 PRESSAVG: 126600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126600 0 0 0 0 0 0 0 0 0 ENERGY: 126600 3939.0342 6741.5013 5402.1429 1212.9561 -37.5909 -1246.5065 0.0000 36750.2076 7237.2777 59999.0224 300.9390 52761.7447 60069.8143 299.8770 PRESSURE: 126700 0 0 0 0 0 0 0 0 0 GPRESSURE: 126700 0 0 0 0 0 0 0 0 0 PRESSAVG: 126700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126700 0 0 0 0 0 0 0 0 0 ENERGY: 126700 3915.8788 6674.4868 5420.1822 1227.8740 -37.0991 -1216.1545 0.0000 36762.3091 7210.6955 59958.1728 299.8337 52747.4773 60027.0617 299.6505 PRESSURE: 126800 0 0 0 0 0 0 0 0 0 GPRESSURE: 126800 0 0 0 0 0 0 0 0 0 PRESSAVG: 126800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126800 0 0 0 0 0 0 0 0 0 ENERGY: 126800 3919.4386 6670.6159 5419.5543 1256.7304 -38.4177 -1241.1407 0.0000 36757.0948 7084.0059 59827.8815 294.5657 52743.8756 59888.7945 298.4339 PRESSURE: 126900 0 0 0 0 0 0 0 0 0 GPRESSURE: 126900 0 0 0 0 0 0 0 0 0 PRESSAVG: 126900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126900 0 0 0 0 0 0 0 0 0 ENERGY: 126900 3997.4450 6610.4350 5465.6724 1221.9263 -38.7004 -1264.4715 0.0000 36770.6339 7158.7812 59921.7220 297.6750 52762.9408 59982.3569 297.8788 PRESSURE: 127000 0 0 0 0 0 0 0 0 0 GPRESSURE: 127000 0 0 0 0 0 0 0 0 0 PRESSAVG: 127000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127000 0 0 0 0 0 0 0 0 0 TIMING: 127000 CPU: 2594.98, 0.0202123/step Wall: 2605.92, 0.0202905/step, 2.11359 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 3957.6474 6760.1833 5438.1397 1179.0125 -37.0893 -1258.4607 0.0000 36755.8431 7159.3799 59954.6558 297.6999 52795.2760 60017.1463 298.9201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127100 0 0 0 0 0 0 0 0 0 GPRESSURE: 127100 0 0 0 0 0 0 0 0 0 PRESSAVG: 127100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127100 0 0 0 0 0 0 0 0 0 ENERGY: 127100 3892.0312 6659.2268 5521.1934 1203.9302 -35.9513 -1220.3379 0.0000 36748.2564 7159.2865 59927.6353 297.6960 52768.3488 59989.0416 298.8392 PRESSURE: 127200 0 0 0 0 0 0 0 0 0 GPRESSURE: 127200 0 0 0 0 0 0 0 0 0 PRESSAVG: 127200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127200 0 0 0 0 0 0 0 0 0 ENERGY: 127200 3964.3740 6605.2562 5416.2617 1188.9232 -37.9547 -1149.7494 0.0000 36769.2589 7267.4374 60023.8074 302.1931 52756.3699 60089.4825 300.4345 PRESSURE: 127300 0 0 0 0 0 0 0 0 0 GPRESSURE: 127300 0 0 0 0 0 0 0 0 0 PRESSAVG: 127300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127300 0 0 0 0 0 0 0 0 0 ENERGY: 127300 3996.6775 6675.8504 5434.5914 1265.6666 -38.9664 -1224.3065 0.0000 36775.1196 7172.2591 60056.8917 298.2354 52884.6326 60117.9887 301.6627 PRESSURE: 127400 0 0 0 0 0 0 0 0 0 GPRESSURE: 127400 0 0 0 0 0 0 0 0 0 PRESSAVG: 127400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127400 0 0 0 0 0 0 0 0 0 ENERGY: 127400 3992.5675 6660.7082 5440.1611 1198.8461 -38.9578 -1206.8205 0.0000 36768.3446 7255.9048 60070.7540 301.7136 52814.8492 60133.6036 300.9419 PRESSURE: 127500 0 0 0 0 0 0 0 0 0 GPRESSURE: 127500 0 0 0 0 0 0 0 0 0 PRESSAVG: 127500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127500 0 0 0 0 0 0 0 0 0 ENERGY: 127500 4029.0937 6769.2827 5441.4170 1196.0426 -38.9308 -1255.0617 0.0000 36773.0446 7122.4283 60037.3164 296.1634 52914.8881 60096.0495 300.2831 PRESSURE: 127600 0 0 0 0 0 0 0 0 0 GPRESSURE: 127600 0 0 0 0 0 0 0 0 0 PRESSAVG: 127600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127600 0 0 0 0 0 0 0 0 0 ENERGY: 127600 3950.3541 6655.3393 5425.6382 1272.3175 -38.9540 -1178.1479 0.0000 36761.9162 7228.0061 60076.4696 300.5535 52848.4635 60140.5813 299.8006 PRESSURE: 127700 0 0 0 0 0 0 0 0 0 GPRESSURE: 127700 0 0 0 0 0 0 0 0 0 PRESSAVG: 127700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127700 0 0 0 0 0 0 0 0 0 ENERGY: 127700 3971.8661 6616.1586 5429.8432 1259.5875 -38.4971 -1244.1308 0.0000 36801.0314 7294.3665 60090.2255 303.3129 52795.8589 60150.4733 301.1265 PRESSURE: 127800 0 0 0 0 0 0 0 0 0 GPRESSURE: 127800 0 0 0 0 0 0 0 0 0 PRESSAVG: 127800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127800 0 0 0 0 0 0 0 0 0 ENERGY: 127800 4026.6101 6694.8114 5429.0343 1210.5058 -38.8480 -1234.3953 0.0000 36774.4593 7223.6770 60085.8545 300.3735 52862.1776 60147.1240 302.6340 PRESSURE: 127900 0 0 0 0 0 0 0 0 0 GPRESSURE: 127900 0 0 0 0 0 0 0 0 0 PRESSAVG: 127900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127900 0 0 0 0 0 0 0 0 0 ENERGY: 127900 4000.8412 6671.2937 5456.5556 1212.7200 -39.1286 -1258.2606 0.0000 36791.6411 7210.9790 60046.6414 299.8455 52835.6623 60113.9588 301.6691 PRESSURE: 128000 0 0 0 0 0 0 0 0 0 GPRESSURE: 128000 0 0 0 0 0 0 0 0 0 PRESSAVG: 128000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128000 0 0 0 0 0 0 0 0 0 TIMING: 128000 CPU: 2615.15, 0.0201737/step Wall: 2626.2, 0.0202784/step, 2.1067 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 3903.0167 6678.6550 5407.3318 1199.8725 -39.3508 -1164.4819 0.0000 36789.7588 7312.0562 60086.8584 304.0484 52774.8022 60144.2824 301.2783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128100 0 0 0 0 0 0 0 0 0 GPRESSURE: 128100 0 0 0 0 0 0 0 0 0 PRESSAVG: 128100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128100 0 0 0 0 0 0 0 0 0 ENERGY: 128100 3863.1016 6639.4554 5428.3226 1252.1913 -39.2132 -1204.2075 0.0000 36792.4672 7282.0726 60014.1900 302.8017 52732.1174 60085.9870 300.3820 PRESSURE: 128200 0 0 0 0 0 0 0 0 0 GPRESSURE: 128200 0 0 0 0 0 0 0 0 0 PRESSAVG: 128200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128200 0 0 0 0 0 0 0 0 0 ENERGY: 128200 3986.2938 6577.8634 5439.6230 1220.0553 -37.9020 -1269.9241 0.0000 36779.2028 7359.6951 60054.9073 306.0293 52695.2122 60124.0773 300.7479 LDB: ============= START OF LOAD BALANCING ============== 2632.42 LDB: ============== END OF LOAD BALANCING =============== 2632.42 LDB: =============== DONE WITH MIGRATION ================ 2632.42 PRESSURE: 128300 0 0 0 0 0 0 0 0 0 GPRESSURE: 128300 0 0 0 0 0 0 0 0 0 PRESSAVG: 128300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128300 0 0 0 0 0 0 0 0 0 ENERGY: 128300 3944.1219 6710.7216 5451.7706 1236.0122 -37.4817 -1284.0260 0.0000 36766.4939 7148.0252 59935.6376 297.2277 52787.6124 59998.3750 300.0139 LDB: ============= START OF LOAD BALANCING ============== 2634.47 LDB: ============== END OF LOAD BALANCING =============== 2634.47 LDB: =============== DONE WITH MIGRATION ================ 2634.47 PRESSURE: 128400 0 0 0 0 0 0 0 0 0 GPRESSURE: 128400 0 0 0 0 0 0 0 0 0 PRESSAVG: 128400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128400 0 0 0 0 0 0 0 0 0 ENERGY: 128400 3882.4918 6730.2376 5424.6701 1227.1832 -37.5308 -1207.0500 0.0000 36747.5773 7250.6720 60018.2511 301.4960 52767.5790 60079.6779 299.4662 PRESSURE: 128500 0 0 0 0 0 0 0 0 0 GPRESSURE: 128500 0 0 0 0 0 0 0 0 0 PRESSAVG: 128500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128500 0 0 0 0 0 0 0 0 0 ENERGY: 128500 3972.2634 6688.3194 5427.4330 1212.9847 -38.9904 -1282.6281 0.0000 36764.5261 7292.6334 60036.5414 303.2408 52743.9080 60106.8226 299.6452 PRESSURE: 128600 0 0 0 0 0 0 0 0 0 GPRESSURE: 128600 0 0 0 0 0 0 0 0 0 PRESSAVG: 128600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128600 0 0 0 0 0 0 0 0 0 ENERGY: 128600 3973.8209 6663.9262 5447.0882 1224.0891 -37.9113 -1278.6023 0.0000 36783.1291 7237.2814 60012.8213 300.9392 52775.5399 60073.7423 299.4849 PRESSURE: 128700 0 0 0 0 0 0 0 0 0 GPRESSURE: 128700 0 0 0 0 0 0 0 0 0 PRESSAVG: 128700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128700 0 0 0 0 0 0 0 0 0 ENERGY: 128700 3976.5390 6700.1517 5423.2800 1273.5610 -38.8675 -1309.6670 0.0000 36794.2284 7150.9748 59970.2004 297.3504 52819.2255 60034.0307 299.8538 PRESSURE: 128800 0 0 0 0 0 0 0 0 0 GPRESSURE: 128800 0 0 0 0 0 0 0 0 0 PRESSAVG: 128800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128800 0 0 0 0 0 0 0 0 0 ENERGY: 128800 3963.3338 6666.6682 5483.9680 1231.0867 -38.0225 -1210.4433 0.0000 36769.1679 7183.2261 60048.9849 298.6914 52865.7588 60114.8871 298.6098 PRESSURE: 128900 0 0 0 0 0 0 0 0 0 GPRESSURE: 128900 0 0 0 0 0 0 0 0 0 PRESSAVG: 128900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128900 0 0 0 0 0 0 0 0 0 ENERGY: 128900 3968.2064 6559.5360 5464.9168 1248.6008 -36.8301 -1154.3924 0.0000 36757.1349 7241.0996 60048.2721 301.0979 52807.1725 60107.7421 301.2303 PRESSURE: 129000 0 0 0 0 0 0 0 0 0 GPRESSURE: 129000 0 0 0 0 0 0 0 0 0 PRESSAVG: 129000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129000 0 0 0 0 0 0 0 0 0 TIMING: 129000 CPU: 2635.37, 0.0202149/step Wall: 2646.5, 0.0202945/step, 2.10273 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 4071.6114 6613.4981 5473.0435 1225.0884 -36.7128 -1294.0086 0.0000 36755.9400 7214.2968 60022.7567 299.9834 52808.4599 60088.3099 301.1634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 129100 0 0 0 0 0 0 0 0 0 GPRESSURE: 129100 0 0 0 0 0 0 0 0 0 PRESSAVG: 129100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129100 0 0 0 0 0 0 0 0 0 ENERGY: 129100 3938.8308 6669.8654 5471.7327 1224.2668 -36.5063 -1277.9944 0.0000 36788.5684 7191.5492 59970.3127 299.0375 52778.7635 60032.7736 299.5706 PRESSURE: 129200 0 0 0 0 0 0 0 0 0 GPRESSURE: 129200 0 0 0 0 0 0 0 0 0 PRESSAVG: 129200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129200 0 0 0 0 0 0 0 0 0 ENERGY: 129200 3961.3942 6665.1946 5447.9269 1209.7326 -37.0517 -1269.9932 0.0000 36783.0199 7178.9140 59939.1372 298.5121 52760.2232 59999.2973 298.5912 PRESSURE: 129300 0 0 0 0 0 0 0 0 0 GPRESSURE: 129300 0 0 0 0 0 0 0 0 0 PRESSAVG: 129300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129300 0 0 0 0 0 0 0 0 0 ENERGY: 129300 3967.3300 6654.6968 5443.7189 1232.0176 -34.3830 -1205.4685 0.0000 36760.0470 7085.9858 59903.9447 294.6480 52817.9589 59966.6148 298.7623 PRESSURE: 129400 0 0 0 0 0 0 0 0 0 GPRESSURE: 129400 0 0 0 0 0 0 0 0 0 PRESSAVG: 129400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129400 0 0 0 0 0 0 0 0 0 ENERGY: 129400 3928.8006 6525.9187 5457.4306 1267.3593 -36.4211 -1194.3802 0.0000 36764.0581 7196.7362 59909.5022 299.2532 52712.7660 59974.7827 298.7241 PRESSURE: 129500 0 0 0 0 0 0 0 0 0 GPRESSURE: 129500 0 0 0 0 0 0 0 0 0 PRESSAVG: 129500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129500 0 0 0 0 0 0 0 0 0 ENERGY: 129500 3849.7754 6607.1776 5439.0934 1269.5923 -38.2264 -1215.2332 0.0000 36761.7543 7260.7280 59934.6613 301.9141 52673.9333 60001.6598 299.3026 PRESSURE: 129600 0 0 0 0 0 0 0 0 0 GPRESSURE: 129600 0 0 0 0 0 0 0 0 0 PRESSAVG: 129600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129600 0 0 0 0 0 0 0 0 0 ENERGY: 129600 3930.2772 6539.8858 5453.8903 1258.6034 -38.8521 -1279.2925 0.0000 36796.5828 7213.2288 59874.3237 299.9390 52661.0949 59939.2955 298.2852 PRESSURE: 129700 0 0 0 0 0 0 0 0 0 GPRESSURE: 129700 0 0 0 0 0 0 0 0 0 PRESSAVG: 129700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129700 0 0 0 0 0 0 0 0 0 ENERGY: 129700 4014.0739 6580.8116 5458.1609 1261.8276 -38.5424 -1255.5389 0.0000 36780.8487 7120.5681 59922.2096 296.0860 52801.6414 59984.8502 297.8811 PRESSURE: 129800 0 0 0 0 0 0 0 0 0 GPRESSURE: 129800 0 0 0 0 0 0 0 0 0 PRESSAVG: 129800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129800 0 0 0 0 0 0 0 0 0 ENERGY: 129800 3877.7413 6587.2505 5445.0665 1226.2050 -39.2065 -1258.9807 0.0000 36809.9457 7258.2871 59906.3089 301.8126 52648.0218 59968.5519 298.1682 PRESSURE: 129900 0 0 0 0 0 0 0 0 0 GPRESSURE: 129900 0 0 0 0 0 0 0 0 0 PRESSAVG: 129900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129900 0 0 0 0 0 0 0 0 0 ENERGY: 129900 3864.6195 6629.2282 5453.1394 1235.5849 -37.1714 -1264.3676 0.0000 36807.3345 7148.3930 59836.7607 297.2430 52688.3676 59894.6476 297.1064 PRESSURE: 130000 0 0 0 0 0 0 0 0 0 GPRESSURE: 130000 0 0 0 0 0 0 0 0 0 PRESSAVG: 130000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130000 0 0 0 0 0 0 0 0 0 TIMING: 130000 CPU: 2655.47, 0.0201055/step Wall: 2666.68, 0.0201828/step, 2.08556 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 3943.5979 6582.1153 5448.4100 1193.8498 -38.1903 -1220.1573 0.0000 36786.1031 7077.4928 59773.2214 294.2949 52695.7286 59838.1954 295.4613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130100 0 0 0 0 0 0 0 0 0 GPRESSURE: 130100 0 0 0 0 0 0 0 0 0 PRESSAVG: 130100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130100 0 0 0 0 0 0 0 0 0 ENERGY: 130100 3913.2905 6596.3606 5447.4515 1215.6620 -39.2166 -1278.2811 0.0000 36796.1787 7123.3701 59774.8158 296.2025 52651.4457 59837.6886 295.6652 PRESSURE: 130200 0 0 0 0 0 0 0 0 0 GPRESSURE: 130200 0 0 0 0 0 0 0 0 0 PRESSAVG: 130200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130200 0 0 0 0 0 0 0 0 0 ENERGY: 130200 3900.0388 6601.9460 5443.0026 1195.9647 -40.0748 -1251.9980 0.0000 36793.1878 7142.2163 59784.2834 296.9862 52642.0671 59846.1629 295.4908 PRESSURE: 130300 0 0 0 0 0 0 0 0 0 GPRESSURE: 130300 0 0 0 0 0 0 0 0 0 PRESSAVG: 130300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130300 0 0 0 0 0 0 0 0 0 ENERGY: 130300 3783.9227 6552.0557 5492.6652 1226.1798 -39.1113 -1170.1875 0.0000 36802.1819 7138.1125 59785.8191 296.8155 52647.7066 59849.4270 295.2904 PRESSURE: 130400 0 0 0 0 0 0 0 0 0 GPRESSURE: 130400 0 0 0 0 0 0 0 0 0 PRESSAVG: 130400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130400 0 0 0 0 0 0 0 0 0 ENERGY: 130400 3951.7120 6572.9104 5488.8149 1220.5505 -38.1109 -1221.4258 0.0000 36800.4768 7159.4368 59934.3649 297.7022 52774.9281 59991.6364 297.1439 PRESSURE: 130500 0 0 0 0 0 0 0 0 0 GPRESSURE: 130500 0 0 0 0 0 0 0 0 0 PRESSAVG: 130500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130500 0 0 0 0 0 0 0 0 0 ENERGY: 130500 3966.1077 6561.9305 5439.2285 1224.8807 -35.7218 -1213.5485 0.0000 36804.4767 7137.4590 59884.8129 296.7884 52747.3538 59944.1145 297.8781 PRESSURE: 130600 0 0 0 0 0 0 0 0 0 GPRESSURE: 130600 0 0 0 0 0 0 0 0 0 PRESSAVG: 130600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130600 0 0 0 0 0 0 0 0 0 ENERGY: 130600 4014.7867 6685.6530 5468.1176 1221.1895 -38.6399 -1266.6876 0.0000 36772.2686 7106.5538 59963.2417 295.5033 52856.6878 60028.5601 297.8997 PRESSURE: 130700 0 0 0 0 0 0 0 0 0 GPRESSURE: 130700 0 0 0 0 0 0 0 0 0 PRESSAVG: 130700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130700 0 0 0 0 0 0 0 0 0 ENERGY: 130700 3870.2856 6639.4163 5503.0645 1175.4602 -37.3406 -1255.0973 0.0000 36771.7636 7184.2207 59851.7729 298.7328 52667.5522 59909.6871 297.9163 PRESSURE: 130800 0 0 0 0 0 0 0 0 0 GPRESSURE: 130800 0 0 0 0 0 0 0 0 0 PRESSAVG: 130800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130800 0 0 0 0 0 0 0 0 0 ENERGY: 130800 3961.3071 6618.9518 5501.9850 1244.7635 -39.3759 -1228.6357 0.0000 36764.3890 7039.1943 59862.5790 292.7023 52823.3848 59921.3130 296.7218 PRESSURE: 130900 0 0 0 0 0 0 0 0 0 GPRESSURE: 130900 0 0 0 0 0 0 0 0 0 PRESSAVG: 130900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130900 0 0 0 0 0 0 0 0 0 ENERGY: 130900 3974.2537 6610.0651 5458.1388 1200.2942 -38.9060 -1260.0528 0.0000 36732.1122 7162.0641 59837.9693 297.8115 52675.9052 59898.4485 296.0493 PRESSURE: 131000 0 0 0 0 0 0 0 0 0 GPRESSURE: 131000 0 0 0 0 0 0 0 0 0 PRESSAVG: 131000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131000 0 0 0 0 0 0 0 0 0 TIMING: 131000 CPU: 2675.69, 0.0202185/step Wall: 2686.98, 0.0202967/step, 2.09169 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 3987.3651 6574.7198 5462.4702 1234.5082 -38.8056 -1197.2157 0.0000 36766.3586 7125.8977 59915.2983 296.3076 52789.4007 59980.4788 297.4421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131100 0 0 0 0 0 0 0 0 0 GPRESSURE: 131100 0 0 0 0 0 0 0 0 0 PRESSAVG: 131100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131100 0 0 0 0 0 0 0 0 0 ENERGY: 131100 3928.1902 6624.7563 5451.2732 1260.8604 -37.0874 -1281.4392 0.0000 36775.8930 7221.9477 59944.3943 300.3016 52722.4467 60007.7279 298.9867 PRESSURE: 131200 0 0 0 0 0 0 0 0 0 GPRESSURE: 131200 0 0 0 0 0 0 0 0 0 PRESSAVG: 131200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131200 0 0 0 0 0 0 0 0 0 ENERGY: 131200 3979.0574 6683.6733 5421.6678 1263.4134 -38.1863 -1239.6077 0.0000 36770.4817 7203.4899 60043.9895 299.5340 52840.4997 60104.6710 299.2548 PRESSURE: 131300 0 0 0 0 0 0 0 0 0 GPRESSURE: 131300 0 0 0 0 0 0 0 0 0 PRESSAVG: 131300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131300 0 0 0 0 0 0 0 0 0 ENERGY: 131300 3932.1838 6647.0724 5461.0122 1197.9302 -37.9645 -1252.0341 0.0000 36780.0041 7245.2124 59973.4165 301.2689 52728.2041 60034.6906 301.3810 PRESSURE: 131400 0 0 0 0 0 0 0 0 0 GPRESSURE: 131400 0 0 0 0 0 0 0 0 0 PRESSAVG: 131400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131400 0 0 0 0 0 0 0 0 0 ENERGY: 131400 3983.5508 6729.3410 5411.7287 1226.3992 -37.1822 -1303.8247 0.0000 36764.1554 7201.6327 59975.8009 299.4568 52774.1682 60038.1318 298.8377 PRESSURE: 131500 0 0 0 0 0 0 0 0 0 GPRESSURE: 131500 0 0 0 0 0 0 0 0 0 PRESSAVG: 131500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131500 0 0 0 0 0 0 0 0 0 ENERGY: 131500 3880.3149 6709.1036 5461.9955 1183.3618 -37.6040 -1291.4512 0.0000 36771.9383 7213.8330 59891.4919 299.9641 52677.6589 59956.0550 299.3434 PRESSURE: 131600 0 0 0 0 0 0 0 0 0 GPRESSURE: 131600 0 0 0 0 0 0 0 0 0 PRESSAVG: 131600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131600 0 0 0 0 0 0 0 0 0 ENERGY: 131600 3879.7090 6683.2425 5474.2343 1253.9905 -39.2582 -1248.7383 0.0000 36757.5347 7283.2099 60043.9244 302.8489 52760.7145 60108.4651 299.5445 PRESSURE: 131700 0 0 0 0 0 0 0 0 0 GPRESSURE: 131700 0 0 0 0 0 0 0 0 0 PRESSAVG: 131700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131700 0 0 0 0 0 0 0 0 0 ENERGY: 131700 3961.1625 6653.8542 5411.9793 1245.2122 -39.9258 -1219.3927 0.0000 36759.1128 7295.1406 60067.1431 303.3450 52772.0026 60129.4843 301.5144 PRESSURE: 131800 0 0 0 0 0 0 0 0 0 GPRESSURE: 131800 0 0 0 0 0 0 0 0 0 PRESSAVG: 131800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131800 0 0 0 0 0 0 0 0 0 ENERGY: 131800 3891.3722 6694.8405 5462.3946 1237.9617 -39.3372 -1230.5215 0.0000 36745.0425 7307.5901 60069.3430 303.8627 52761.7529 60136.2914 301.5181 PRESSURE: 131900 0 0 0 0 0 0 0 0 0 GPRESSURE: 131900 0 0 0 0 0 0 0 0 0 PRESSAVG: 131900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131900 0 0 0 0 0 0 0 0 0 ENERGY: 131900 3986.5392 6615.8009 5430.5784 1289.3208 -39.6388 -1246.8741 0.0000 36737.8515 7273.4624 60047.0402 302.4436 52773.5778 60114.2121 300.8511 PRESSURE: 132000 0 0 0 0 0 0 0 0 0 GPRESSURE: 132000 0 0 0 0 0 0 0 0 0 PRESSAVG: 132000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132000 0 0 0 0 0 0 0 0 0 TIMING: 132000 CPU: 2695.94, 0.0202459/step Wall: 2707.37, 0.020389/step, 2.09554 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 3949.7313 6681.2075 5448.6217 1198.0828 -40.0231 -1287.1244 0.0000 36763.0456 7295.8059 60009.3473 303.3727 52713.5415 60073.8967 301.2678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 132100 0 0 0 0 0 0 0 0 0 GPRESSURE: 132100 0 0 0 0 0 0 0 0 0 PRESSAVG: 132100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132100 0 0 0 0 0 0 0 0 0 ENERGY: 132100 3881.7232 6652.4905 5494.6630 1218.5742 -40.1850 -1151.1720 0.0000 36760.4837 7250.7429 60067.3206 301.4989 52816.5777 60126.5519 301.0627 PRESSURE: 132200 0 0 0 0 0 0 0 0 0 GPRESSURE: 132200 0 0 0 0 0 0 0 0 0 PRESSAVG: 132200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132200 0 0 0 0 0 0 0 0 0 ENERGY: 132200 3904.7113 6696.9505 5447.1054 1190.4421 -39.0808 -1239.3035 0.0000 36752.1927 7223.7450 59936.7626 300.3763 52713.0176 60001.8541 300.2125 LDB: ============= START OF LOAD BALANCING ============== 2713.57 LDB: ============== END OF LOAD BALANCING =============== 2713.57 LDB: =============== DONE WITH MIGRATION ================ 2713.57 PRESSURE: 132300 0 0 0 0 0 0 0 0 0 GPRESSURE: 132300 0 0 0 0 0 0 0 0 0 PRESSAVG: 132300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132300 0 0 0 0 0 0 0 0 0 ENERGY: 132300 4041.5352 6704.6847 5406.1155 1255.8722 -39.6220 -1284.3931 0.0000 36736.0017 7126.5140 59946.7082 296.3333 52820.1942 60011.5676 300.0277 LDB: ============= START OF LOAD BALANCING ============== 2715.57 LDB: ============== END OF LOAD BALANCING =============== 2715.57 LDB: =============== DONE WITH MIGRATION ================ 2715.57 PRESSURE: 132400 0 0 0 0 0 0 0 0 0 GPRESSURE: 132400 0 0 0 0 0 0 0 0 0 PRESSAVG: 132400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132400 0 0 0 0 0 0 0 0 0 ENERGY: 132400 3940.7003 6647.1237 5463.5040 1241.6844 -38.5219 -1280.6534 0.0000 36734.7463 7253.9321 59962.5154 301.6315 52708.5833 60028.9984 299.8994 PRESSURE: 132500 0 0 0 0 0 0 0 0 0 GPRESSURE: 132500 0 0 0 0 0 0 0 0 0 PRESSAVG: 132500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132500 0 0 0 0 0 0 0 0 0 ENERGY: 132500 3963.7777 6564.1177 5459.8209 1196.4459 -37.8540 -1189.8961 0.0000 36740.8252 7231.4363 59928.6734 300.6961 52697.2371 59993.8123 299.6592 PRESSURE: 132600 0 0 0 0 0 0 0 0 0 GPRESSURE: 132600 0 0 0 0 0 0 0 0 0 PRESSAVG: 132600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132600 0 0 0 0 0 0 0 0 0 ENERGY: 132600 3991.4342 6766.6280 5479.5850 1239.0194 -38.6217 -1325.7144 0.0000 36779.9077 7073.1384 59965.3766 294.1138 52892.2381 60029.9530 298.7638 PRESSURE: 132700 0 0 0 0 0 0 0 0 0 GPRESSURE: 132700 0 0 0 0 0 0 0 0 0 PRESSAVG: 132700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132700 0 0 0 0 0 0 0 0 0 ENERGY: 132700 3923.4039 6782.9574 5411.1200 1198.7436 -38.7999 -1286.9975 0.0000 36755.1378 7165.2749 59910.8401 297.9450 52745.5652 59969.9213 298.3813 PRESSURE: 132800 0 0 0 0 0 0 0 0 0 GPRESSURE: 132800 0 0 0 0 0 0 0 0 0 PRESSAVG: 132800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132800 0 0 0 0 0 0 0 0 0 ENERGY: 132800 3967.7295 6670.1413 5442.5034 1213.7645 -37.8794 -1225.3764 0.0000 36787.2296 7223.6634 60041.7758 300.3729 52818.1124 60100.7068 300.1701 PRESSURE: 132900 0 0 0 0 0 0 0 0 0 GPRESSURE: 132900 0 0 0 0 0 0 0 0 0 PRESSAVG: 132900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132900 0 0 0 0 0 0 0 0 0 ENERGY: 132900 3928.0258 6738.3708 5417.7143 1227.1361 -40.3642 -1215.9498 0.0000 36777.3424 7163.6691 59995.9446 297.8782 52832.2755 60058.4595 300.3079 PRESSURE: 133000 0 0 0 0 0 0 0 0 0 GPRESSURE: 133000 0 0 0 0 0 0 0 0 0 PRESSAVG: 133000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133000 0 0 0 0 0 0 0 0 0 TIMING: 133000 CPU: 2716.01, 0.0200705/step Wall: 2727.51, 0.0201478/step, 2.06515 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 3926.6228 6589.7261 5477.9318 1250.4577 -38.7151 -1261.3541 0.0000 36775.0363 7144.4434 59864.1489 297.0788 52719.7055 59929.0706 298.1024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133100 0 0 0 0 0 0 0 0 0 GPRESSURE: 133100 0 0 0 0 0 0 0 0 0 PRESSAVG: 133100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133100 0 0 0 0 0 0 0 0 0 ENERGY: 133100 3911.1053 6620.9080 5415.3534 1212.5099 -39.1530 -1249.1124 0.0000 36792.4936 7183.3719 59847.4768 298.6975 52664.1049 59900.8248 297.6030 PRESSURE: 133200 0 0 0 0 0 0 0 0 0 GPRESSURE: 133200 0 0 0 0 0 0 0 0 0 PRESSAVG: 133200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133200 0 0 0 0 0 0 0 0 0 ENERGY: 133200 3848.5275 6566.0840 5422.5534 1231.6795 -39.1110 -1163.7931 0.0000 36816.0455 7217.5428 59899.5286 300.1184 52681.9858 59958.2859 297.8318 PRESSURE: 133300 0 0 0 0 0 0 0 0 0 GPRESSURE: 133300 0 0 0 0 0 0 0 0 0 PRESSAVG: 133300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133300 0 0 0 0 0 0 0 0 0 ENERGY: 133300 3910.2403 6653.0861 5385.6884 1264.5633 -38.5755 -1256.4557 0.0000 36792.9476 7266.9239 59978.4185 302.1717 52711.4945 60042.7827 299.1190 PRESSURE: 133400 0 0 0 0 0 0 0 0 0 GPRESSURE: 133400 0 0 0 0 0 0 0 0 0 PRESSAVG: 133400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133400 0 0 0 0 0 0 0 0 0 ENERGY: 133400 3938.7533 6697.2881 5424.1291 1199.4884 -38.6509 -1244.2763 0.0000 36806.5432 7186.8652 59970.1401 298.8428 52783.2749 60031.5865 299.5293 PRESSURE: 133500 0 0 0 0 0 0 0 0 0 GPRESSURE: 133500 0 0 0 0 0 0 0 0 0 PRESSAVG: 133500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133500 0 0 0 0 0 0 0 0 0 ENERGY: 133500 3905.9640 6627.4174 5472.5781 1275.8022 -38.0291 -1222.9485 0.0000 36812.4813 7181.5525 60014.8179 298.6218 52833.2653 60080.9616 299.8510 PRESSURE: 133600 0 0 0 0 0 0 0 0 0 GPRESSURE: 133600 0 0 0 0 0 0 0 0 0 PRESSAVG: 133600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133600 0 0 0 0 0 0 0 0 0 ENERGY: 133600 3929.3327 6741.8454 5437.5075 1159.8673 -40.7022 -1133.4138 0.0000 36771.1626 7093.4534 59959.0528 294.9585 52865.5994 60021.9901 301.3405 PRESSURE: 133700 0 0 0 0 0 0 0 0 0 GPRESSURE: 133700 0 0 0 0 0 0 0 0 0 PRESSAVG: 133700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133700 0 0 0 0 0 0 0 0 0 ENERGY: 133700 3943.6862 6720.8317 5444.2625 1221.5327 -39.7481 -1267.2561 0.0000 36756.9110 7088.2283 59868.4483 294.7413 52780.2200 59927.1365 298.3421 PRESSURE: 133800 0 0 0 0 0 0 0 0 0 GPRESSURE: 133800 0 0 0 0 0 0 0 0 0 PRESSAVG: 133800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133800 0 0 0 0 0 0 0 0 0 ENERGY: 133800 3939.7032 6579.2348 5395.1967 1246.2309 -35.9961 -1164.0376 0.0000 36741.4366 7231.3253 59933.0939 300.6915 52701.7686 59991.4546 298.1429 PRESSURE: 133900 0 0 0 0 0 0 0 0 0 GPRESSURE: 133900 0 0 0 0 0 0 0 0 0 PRESSAVG: 133900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133900 0 0 0 0 0 0 0 0 0 ENERGY: 133900 3827.6481 6730.5564 5408.7581 1204.9390 -37.2874 -1126.3710 0.0000 36730.1709 7186.8198 59925.2340 298.8409 52738.4142 59984.7531 299.8957 PRESSURE: 134000 0 0 0 0 0 0 0 0 0 GPRESSURE: 134000 0 0 0 0 0 0 0 0 0 PRESSAVG: 134000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134000 0 0 0 0 0 0 0 0 0 TIMING: 134000 CPU: 2736.26, 0.0202543/step Wall: 2747.85, 0.0203319/step, 2.07838 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 3882.8696 6723.2393 5436.3669 1246.7544 -38.3384 -1184.5549 0.0000 36745.8992 7130.9365 59943.1727 296.5171 52812.2362 60000.9560 299.8849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134100 0 0 0 0 0 0 0 0 0 GPRESSURE: 134100 0 0 0 0 0 0 0 0 0 PRESSAVG: 134100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134100 0 0 0 0 0 0 0 0 0 ENERGY: 134100 3955.5550 6695.6555 5439.2198 1228.8876 -36.8641 -1258.0162 0.0000 36763.4244 7137.9388 59925.8009 296.8083 52787.8621 59992.6575 299.0330 PRESSURE: 134200 0 0 0 0 0 0 0 0 0 GPRESSURE: 134200 0 0 0 0 0 0 0 0 0 PRESSAVG: 134200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134200 0 0 0 0 0 0 0 0 0 ENERGY: 134200 3979.6759 6639.6067 5465.2883 1198.2606 -37.9286 -1274.5201 0.0000 36745.0805 7154.0389 59869.5023 297.4778 52715.4634 59929.7875 297.9588 PRESSURE: 134300 0 0 0 0 0 0 0 0 0 GPRESSURE: 134300 0 0 0 0 0 0 0 0 0 PRESSAVG: 134300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134300 0 0 0 0 0 0 0 0 0 ENERGY: 134300 3886.7223 6686.0959 5391.2989 1212.5212 -39.4361 -1164.1282 0.0000 36713.0149 7249.4922 59935.5812 301.4469 52686.0890 60003.3340 298.3430 PRESSURE: 134400 0 0 0 0 0 0 0 0 0 GPRESSURE: 134400 0 0 0 0 0 0 0 0 0 PRESSAVG: 134400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134400 0 0 0 0 0 0 0 0 0 ENERGY: 134400 3958.5617 6676.0703 5430.9291 1203.9759 -38.9060 -1263.3712 0.0000 36729.7116 7186.6353 59883.6068 298.8332 52696.9714 59947.1952 297.8957 PRESSURE: 134500 0 0 0 0 0 0 0 0 0 GPRESSURE: 134500 0 0 0 0 0 0 0 0 0 PRESSAVG: 134500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134500 0 0 0 0 0 0 0 0 0 ENERGY: 134500 3911.7116 6614.9125 5422.6558 1220.4190 -36.4805 -1136.3945 0.0000 36737.2074 7200.4916 59934.5229 299.4094 52734.0313 59989.4446 297.9343 PRESSURE: 134600 0 0 0 0 0 0 0 0 0 GPRESSURE: 134600 0 0 0 0 0 0 0 0 0 PRESSAVG: 134600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134600 0 0 0 0 0 0 0 0 0 ENERGY: 134600 3993.3130 6672.1206 5428.4537 1213.9558 -35.3167 -1222.7195 0.0000 36726.0414 7226.8728 60002.7211 300.5063 52775.8483 60072.5369 300.0907 PRESSURE: 134700 0 0 0 0 0 0 0 0 0 GPRESSURE: 134700 0 0 0 0 0 0 0 0 0 PRESSAVG: 134700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134700 0 0 0 0 0 0 0 0 0 ENERGY: 134700 3937.0922 6787.0047 5451.7456 1222.5207 -36.4512 -1247.7412 0.0000 36704.5335 7150.6473 59969.3516 297.3368 52818.7043 60035.9482 299.0974 PRESSURE: 134800 0 0 0 0 0 0 0 0 0 GPRESSURE: 134800 0 0 0 0 0 0 0 0 0 PRESSAVG: 134800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134800 0 0 0 0 0 0 0 0 0 ENERGY: 134800 3954.7811 6654.6595 5422.0712 1218.1435 -34.8670 -1176.0072 0.0000 36733.1750 7199.9509 59971.9071 299.3869 52771.9562 60033.7366 299.2504 PRESSURE: 134900 0 0 0 0 0 0 0 0 0 GPRESSURE: 134900 0 0 0 0 0 0 0 0 0 PRESSAVG: 134900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134900 0 0 0 0 0 0 0 0 0 ENERGY: 134900 3923.9818 6631.4078 5422.5074 1239.6831 -36.8741 -1171.3789 0.0000 36737.1335 7205.7264 59952.1872 299.6270 52746.4607 60013.3775 299.0868 PRESSURE: 135000 0 0 0 0 0 0 0 0 0 GPRESSURE: 135000 0 0 0 0 0 0 0 0 0 PRESSAVG: 135000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135000 0 0 0 0 0 0 0 0 0 TIMING: 135000 CPU: 2756.44, 0.0201806/step Wall: 2768.11, 0.0202685/step, 2.06626 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 3859.2621 6711.6145 5502.5219 1209.4136 -38.3314 -1242.4172 0.0000 36748.4147 7185.6855 59936.1638 298.7937 52750.4783 60007.2649 299.5880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135100 0 0 0 0 0 0 0 0 0 GPRESSURE: 135100 0 0 0 0 0 0 0 0 0 PRESSAVG: 135100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135100 0 0 0 0 0 0 0 0 0 ENERGY: 135100 3900.3441 6585.7061 5432.2039 1235.4569 -37.3109 -1197.1015 0.0000 36754.6788 7258.6329 59932.6103 301.8270 52673.9774 59993.8856 299.0430 PRESSURE: 135200 0 0 0 0 0 0 0 0 0 GPRESSURE: 135200 0 0 0 0 0 0 0 0 0 PRESSAVG: 135200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135200 0 0 0 0 0 0 0 0 0 ENERGY: 135200 3917.0924 6667.7493 5451.3935 1239.7703 -38.0012 -1227.5414 0.0000 36743.5908 7113.5604 59867.6141 295.7946 52754.0537 59927.8710 298.4977 PRESSURE: 135300 0 0 0 0 0 0 0 0 0 GPRESSURE: 135300 0 0 0 0 0 0 0 0 0 PRESSAVG: 135300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135300 0 0 0 0 0 0 0 0 0 ENERGY: 135300 3898.9572 6652.0697 5464.9090 1239.0548 -36.4598 -1212.8846 0.0000 36764.7791 7122.3697 59892.7951 296.1609 52770.4254 59959.3710 297.0948 PRESSURE: 135400 0 0 0 0 0 0 0 0 0 GPRESSURE: 135400 0 0 0 0 0 0 0 0 0 PRESSAVG: 135400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135400 0 0 0 0 0 0 0 0 0 ENERGY: 135400 3893.1538 6614.3550 5468.9027 1245.7681 -38.6193 -1203.6393 0.0000 36785.6831 7172.2692 59937.8733 298.2358 52765.6041 59997.9811 299.1518 PRESSURE: 135500 0 0 0 0 0 0 0 0 0 GPRESSURE: 135500 0 0 0 0 0 0 0 0 0 PRESSAVG: 135500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135500 0 0 0 0 0 0 0 0 0 ENERGY: 135500 3932.5111 6652.5433 5470.9179 1252.5505 -38.5300 -1296.8260 0.0000 36788.0178 7149.9129 59911.0977 297.3062 52761.1847 59976.0032 298.2597 PRESSURE: 135600 0 0 0 0 0 0 0 0 0 GPRESSURE: 135600 0 0 0 0 0 0 0 0 0 PRESSAVG: 135600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135600 0 0 0 0 0 0 0 0 0 ENERGY: 135600 3910.6871 6534.1606 5467.6168 1218.3886 -37.1813 -1223.1969 0.0000 36755.0790 7158.9687 59784.5226 297.6828 52625.5539 59854.1464 297.6523 PRESSURE: 135700 0 0 0 0 0 0 0 0 0 GPRESSURE: 135700 0 0 0 0 0 0 0 0 0 PRESSAVG: 135700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135700 0 0 0 0 0 0 0 0 0 ENERGY: 135700 3887.6614 6634.0286 5456.8033 1273.0793 -38.6749 -1186.6006 0.0000 36754.1907 7081.4053 59861.8932 294.4575 52780.4879 59923.7793 296.1996 PRESSURE: 135800 0 0 0 0 0 0 0 0 0 GPRESSURE: 135800 0 0 0 0 0 0 0 0 0 PRESSAVG: 135800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135800 0 0 0 0 0 0 0 0 0 ENERGY: 135800 3946.5494 6567.8195 5460.9944 1254.7328 -39.4504 -1249.7897 0.0000 36784.8424 7127.1391 59852.8374 296.3592 52725.6983 59921.5831 296.8895 PRESSURE: 135900 0 0 0 0 0 0 0 0 0 GPRESSURE: 135900 0 0 0 0 0 0 0 0 0 PRESSAVG: 135900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135900 0 0 0 0 0 0 0 0 0 ENERGY: 135900 3980.1391 6611.8743 5456.7652 1254.8586 -39.1466 -1268.4251 0.0000 36778.1242 7087.6454 59861.8352 294.7170 52774.1898 59921.3899 296.7300 PRESSURE: 136000 0 0 0 0 0 0 0 0 0 GPRESSURE: 136000 0 0 0 0 0 0 0 0 0 PRESSAVG: 136000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136000 0 0 0 0 0 0 0 0 0 TIMING: 136000 CPU: 2776.67, 0.0202287/step Wall: 2788.43, 0.0203178/step, 2.06565 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 3933.8732 6640.1338 5429.9634 1223.9590 -38.2248 -1167.0210 0.0000 36779.5977 7231.3815 60033.6628 300.6938 52802.2813 60095.0511 299.8304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136100 0 0 0 0 0 0 0 0 0 GPRESSURE: 136100 0 0 0 0 0 0 0 0 0 PRESSAVG: 136100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136100 0 0 0 0 0 0 0 0 0 ENERGY: 136100 3885.0255 6689.7917 5457.1885 1206.2541 -37.4206 -1226.5217 0.0000 36779.7576 7198.4458 59952.5208 299.3243 52754.0749 60022.0694 300.4870 PRESSURE: 136200 0 0 0 0 0 0 0 0 0 GPRESSURE: 136200 0 0 0 0 0 0 0 0 0 PRESSAVG: 136200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136200 0 0 0 0 0 0 0 0 0 ENERGY: 136200 3925.6359 6635.0000 5452.3810 1225.0489 -37.7267 -1271.0259 0.0000 36752.0237 7275.8731 59957.2100 302.5439 52681.3369 60023.8478 299.9573 LDB: ============= START OF LOAD BALANCING ============== 2794.64 LDB: ============== END OF LOAD BALANCING =============== 2794.64 LDB: =============== DONE WITH MIGRATION ================ 2794.64 PRESSURE: 136300 0 0 0 0 0 0 0 0 0 GPRESSURE: 136300 0 0 0 0 0 0 0 0 0 PRESSAVG: 136300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136300 0 0 0 0 0 0 0 0 0 ENERGY: 136300 3931.1968 6634.9471 5478.4160 1245.2108 -38.1953 -1180.5907 0.0000 36745.1548 7178.7662 59994.9057 298.5060 52816.1395 60056.4892 299.5252 LDB: ============= START OF LOAD BALANCING ============== 2796.68 LDB: ============== END OF LOAD BALANCING =============== 2796.68 LDB: =============== DONE WITH MIGRATION ================ 2796.68 PRESSURE: 136400 0 0 0 0 0 0 0 0 0 GPRESSURE: 136400 0 0 0 0 0 0 0 0 0 PRESSAVG: 136400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136400 0 0 0 0 0 0 0 0 0 ENERGY: 136400 3974.5322 6699.8367 5419.6297 1200.0769 -37.7123 -1239.9451 0.0000 36749.7477 7183.3900 59949.5558 298.6983 52766.1658 60013.1209 300.0223 PRESSURE: 136500 0 0 0 0 0 0 0 0 0 GPRESSURE: 136500 0 0 0 0 0 0 0 0 0 PRESSAVG: 136500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136500 0 0 0 0 0 0 0 0 0 ENERGY: 136500 4006.2787 6714.7528 5445.4852 1246.7949 -38.5654 -1322.9218 0.0000 36769.6623 7154.1493 59975.6360 297.4824 52821.4867 60038.0118 299.3762 PRESSURE: 136600 0 0 0 0 0 0 0 0 0 GPRESSURE: 136600 0 0 0 0 0 0 0 0 0 PRESSAVG: 136600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136600 0 0 0 0 0 0 0 0 0 ENERGY: 136600 3912.6313 6679.3311 5456.3797 1210.8231 -38.4536 -1206.1448 0.0000 36775.2446 7276.1574 60065.9688 302.5557 52789.8114 60126.6125 300.6109 PRESSURE: 136700 0 0 0 0 0 0 0 0 0 GPRESSURE: 136700 0 0 0 0 0 0 0 0 0 PRESSAVG: 136700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136700 0 0 0 0 0 0 0 0 0 ENERGY: 136700 4024.5296 6580.9044 5435.1003 1253.2174 -39.0594 -1260.1694 0.0000 36775.2094 7267.0995 60036.8318 302.1790 52769.7323 60101.3305 301.5758 PRESSURE: 136800 0 0 0 0 0 0 0 0 0 GPRESSURE: 136800 0 0 0 0 0 0 0 0 0 PRESSAVG: 136800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136800 0 0 0 0 0 0 0 0 0 ENERGY: 136800 3868.4906 6686.4508 5457.8070 1250.7313 -36.9259 -1194.1905 0.0000 36769.7830 7232.9456 60035.0918 300.7589 52802.1463 60102.4213 300.6054 PRESSURE: 136900 0 0 0 0 0 0 0 0 0 GPRESSURE: 136900 0 0 0 0 0 0 0 0 0 PRESSAVG: 136900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136900 0 0 0 0 0 0 0 0 0 ENERGY: 136900 3940.3385 6745.3651 5522.2942 1222.5400 -41.2027 -1277.5793 0.0000 36780.8141 7100.6362 59993.2062 295.2572 52892.5700 60054.7292 300.3342 PRESSURE: 137000 0 0 0 0 0 0 0 0 0 GPRESSURE: 137000 0 0 0 0 0 0 0 0 0 PRESSAVG: 137000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137000 0 0 0 0 0 0 0 0 0 TIMING: 137000 CPU: 2796.78, 0.0201102/step Wall: 2808.62, 0.0201872/step, 2.04676 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 3916.4481 6723.7859 5458.5468 1193.9006 -42.6147 -1248.2386 0.0000 36755.2175 7212.5775 59969.6231 299.9119 52757.0457 60032.9756 299.8587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137100 0 0 0 0 0 0 0 0 0 GPRESSURE: 137100 0 0 0 0 0 0 0 0 0 PRESSAVG: 137100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137100 0 0 0 0 0 0 0 0 0 ENERGY: 137100 3924.6328 6570.3838 5478.8608 1220.0466 -41.8363 -1204.3634 0.0000 36757.2051 7202.9878 59907.9172 299.5132 52704.9294 59971.3439 299.1806 PRESSURE: 137200 0 0 0 0 0 0 0 0 0 GPRESSURE: 137200 0 0 0 0 0 0 0 0 0 PRESSAVG: 137200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137200 0 0 0 0 0 0 0 0 0 ENERGY: 137200 3949.6612 6702.1409 5440.5843 1216.8205 -40.6977 -1285.1171 0.0000 36766.6615 7163.5503 59913.6040 297.8733 52750.0536 59971.9751 298.4335 PRESSURE: 137300 0 0 0 0 0 0 0 0 0 GPRESSURE: 137300 0 0 0 0 0 0 0 0 0 PRESSAVG: 137300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137300 0 0 0 0 0 0 0 0 0 ENERGY: 137300 3976.5081 6712.3422 5413.9551 1251.9851 -39.3398 -1312.7454 0.0000 36764.7291 7286.2299 60053.6642 302.9745 52767.4343 60119.3969 299.4747 PRESSURE: 137400 0 0 0 0 0 0 0 0 0 GPRESSURE: 137400 0 0 0 0 0 0 0 0 0 PRESSAVG: 137400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137400 0 0 0 0 0 0 0 0 0 ENERGY: 137400 3936.7858 6548.9763 5465.9894 1274.1294 -39.8208 -1215.9090 0.0000 36744.7078 7275.9329 59990.7917 302.5464 52714.8588 60057.9099 301.7805 PRESSURE: 137500 0 0 0 0 0 0 0 0 0 GPRESSURE: 137500 0 0 0 0 0 0 0 0 0 PRESSAVG: 137500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137500 0 0 0 0 0 0 0 0 0 ENERGY: 137500 3876.9544 6708.7742 5428.4048 1260.3906 -37.7908 -1350.9891 0.0000 36785.7896 7264.7612 59936.2949 302.0818 52671.5337 60006.0893 298.1470 PRESSURE: 137600 0 0 0 0 0 0 0 0 0 GPRESSURE: 137600 0 0 0 0 0 0 0 0 0 PRESSAVG: 137600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137600 0 0 0 0 0 0 0 0 0 ENERGY: 137600 3977.8904 6642.3370 5457.9460 1206.4303 -36.8927 -1205.2936 0.0000 36736.7402 7249.1071 60028.2648 301.4309 52779.1576 60090.6372 300.8738 PRESSURE: 137700 0 0 0 0 0 0 0 0 0 GPRESSURE: 137700 0 0 0 0 0 0 0 0 0 PRESSAVG: 137700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137700 0 0 0 0 0 0 0 0 0 ENERGY: 137700 4014.5200 6634.7829 5431.9578 1277.8212 -36.4935 -1227.7164 0.0000 36748.9337 7174.4994 60018.3051 298.3286 52843.8057 60074.8491 300.7872 PRESSURE: 137800 0 0 0 0 0 0 0 0 0 GPRESSURE: 137800 0 0 0 0 0 0 0 0 0 PRESSAVG: 137800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137800 0 0 0 0 0 0 0 0 0 ENERGY: 137800 3932.0546 6728.8935 5434.9637 1208.2192 -36.9543 -1241.1061 0.0000 36738.6577 7176.1766 59940.9050 298.3983 52764.7284 60004.3688 300.1665 PRESSURE: 137900 0 0 0 0 0 0 0 0 0 GPRESSURE: 137900 0 0 0 0 0 0 0 0 0 PRESSAVG: 137900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137900 0 0 0 0 0 0 0 0 0 ENERGY: 137900 3952.0037 6588.4852 5456.3594 1255.6570 -37.2882 -1251.4147 0.0000 36738.1243 7343.7535 60045.6803 305.3665 52701.9268 60114.4604 300.5704 PRESSURE: 138000 0 0 0 0 0 0 0 0 0 GPRESSURE: 138000 0 0 0 0 0 0 0 0 0 PRESSAVG: 138000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138000 0 0 0 0 0 0 0 0 0 TIMING: 138000 CPU: 2816.98, 0.0202022/step Wall: 2828.9, 0.0202804/step, 2.05058 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 3914.9338 6680.7292 5454.4846 1231.6319 -38.1758 -1206.0394 0.0000 36758.4195 7250.1663 60046.1501 301.4749 52795.9838 60107.1844 301.9927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 138100 0 0 0 0 0 0 0 0 0 GPRESSURE: 138100 0 0 0 0 0 0 0 0 0 PRESSAVG: 138100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138100 0 0 0 0 0 0 0 0 0 ENERGY: 138100 3922.4374 6673.7625 5456.0620 1270.2222 -37.7000 -1263.8941 0.0000 36778.2322 7188.4640 59987.5863 298.9092 52799.1223 60053.4022 301.5857 PRESSURE: 138200 0 0 0 0 0 0 0 0 0 GPRESSURE: 138200 0 0 0 0 0 0 0 0 0 PRESSAVG: 138200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138200 0 0 0 0 0 0 0 0 0 ENERGY: 138200 3931.6132 6741.3839 5473.9379 1233.4324 -38.7973 -1295.2685 0.0000 36752.3942 7196.9855 59995.6813 299.2636 52798.6958 60062.4842 299.9894 PRESSURE: 138300 0 0 0 0 0 0 0 0 0 GPRESSURE: 138300 0 0 0 0 0 0 0 0 0 PRESSAVG: 138300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138300 0 0 0 0 0 0 0 0 0 ENERGY: 138300 3943.0417 6653.5978 5476.5871 1246.5831 -37.5399 -1225.4538 0.0000 36730.4685 7226.5668 60013.8514 300.4936 52787.2846 60076.5538 300.5090 PRESSURE: 138400 0 0 0 0 0 0 0 0 0 GPRESSURE: 138400 0 0 0 0 0 0 0 0 0 PRESSAVG: 138400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138400 0 0 0 0 0 0 0 0 0 ENERGY: 138400 3892.4628 6658.3997 5473.1783 1203.1312 -40.7170 -1144.6046 0.0000 36753.2545 7187.1129 59982.2177 298.8531 52795.1049 60043.3654 300.4539 PRESSURE: 138500 0 0 0 0 0 0 0 0 0 GPRESSURE: 138500 0 0 0 0 0 0 0 0 0 PRESSAVG: 138500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138500 0 0 0 0 0 0 0 0 0 ENERGY: 138500 3927.1689 6694.8362 5469.0524 1239.6700 -40.1165 -1216.9550 0.0000 36784.0818 7201.6170 60059.3548 299.4562 52857.7377 60116.2349 300.1209 PRESSURE: 138600 0 0 0 0 0 0 0 0 0 GPRESSURE: 138600 0 0 0 0 0 0 0 0 0 PRESSAVG: 138600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138600 0 0 0 0 0 0 0 0 0 ENERGY: 138600 4004.6044 6709.8618 5482.0691 1249.1243 -41.5096 -1256.2290 0.0000 36780.3023 7146.2491 60074.4723 297.1539 52928.2232 60136.4661 301.0284 PRESSURE: 138700 0 0 0 0 0 0 0 0 0 GPRESSURE: 138700 0 0 0 0 0 0 0 0 0 PRESSAVG: 138700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138700 0 0 0 0 0 0 0 0 0 ENERGY: 138700 3951.2501 6683.6452 5474.7864 1286.9247 -39.8163 -1219.5697 0.0000 36764.5580 7173.9944 60075.7727 298.3076 52901.7784 60135.0935 302.2011 PRESSURE: 138800 0 0 0 0 0 0 0 0 0 GPRESSURE: 138800 0 0 0 0 0 0 0 0 0 PRESSAVG: 138800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138800 0 0 0 0 0 0 0 0 0 ENERGY: 138800 4022.9206 6702.8710 5461.3352 1251.3611 -40.9783 -1297.8682 0.0000 36750.1173 7205.4452 60055.2039 299.6154 52849.7587 60118.6710 301.0630 PRESSURE: 138900 0 0 0 0 0 0 0 0 0 GPRESSURE: 138900 0 0 0 0 0 0 0 0 0 PRESSAVG: 138900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138900 0 0 0 0 0 0 0 0 0 ENERGY: 138900 3994.5794 6615.4858 5466.0295 1220.6347 -41.7810 -1232.9681 0.0000 36744.6862 7236.6722 60003.3387 300.9138 52766.6665 60065.6060 299.7795 PRESSURE: 139000 0 0 0 0 0 0 0 0 0 GPRESSURE: 139000 0 0 0 0 0 0 0 0 0 PRESSAVG: 139000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139000 0 0 0 0 0 0 0 0 0 TIMING: 139000 CPU: 2837.77, 0.0207847/step Wall: 2849.78, 0.0208856/step, 2.10597 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 3953.6285 6744.2670 5386.5572 1199.3170 -41.4866 -1272.4199 0.0000 36748.4476 7184.4116 59902.7225 298.7407 52718.3109 59969.9669 300.0518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139100 0 0 0 0 0 0 0 0 0 GPRESSURE: 139100 0 0 0 0 0 0 0 0 0 PRESSAVG: 139100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139100 0 0 0 0 0 0 0 0 0 ENERGY: 139100 3889.4673 6613.7821 5415.7055 1258.0714 -39.9269 -1207.8795 0.0000 36759.4912 7245.3051 59934.0163 301.2728 52688.7111 59997.8432 299.2384 PRESSURE: 139200 0 0 0 0 0 0 0 0 0 GPRESSURE: 139200 0 0 0 0 0 0 0 0 0 PRESSAVG: 139200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139200 0 0 0 0 0 0 0 0 0 ENERGY: 139200 3936.0237 6629.1207 5490.2001 1223.5583 -37.9814 -1236.1354 0.0000 36784.4532 7246.3651 60035.6044 301.3169 52789.2393 60098.1703 300.6590 PRESSURE: 139300 0 0 0 0 0 0 0 0 0 GPRESSURE: 139300 0 0 0 0 0 0 0 0 0 PRESSAVG: 139300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139300 0 0 0 0 0 0 0 0 0 ENERGY: 139300 3986.0019 6726.4491 5419.8854 1233.5079 -37.3439 -1287.4866 0.0000 36771.3774 7306.1171 60118.5085 303.8015 52812.3913 60181.4890 302.1938 PRESSURE: 139400 0 0 0 0 0 0 0 0 0 GPRESSURE: 139400 0 0 0 0 0 0 0 0 0 PRESSAVG: 139400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139400 0 0 0 0 0 0 0 0 0 ENERGY: 139400 3995.5598 6608.4132 5490.5257 1187.6693 -40.7820 -1198.3485 0.0000 36767.7941 7267.9935 60078.8251 302.2162 52810.8316 60147.4635 302.0379 PRESSURE: 139500 0 0 0 0 0 0 0 0 0 GPRESSURE: 139500 0 0 0 0 0 0 0 0 0 PRESSAVG: 139500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139500 0 0 0 0 0 0 0 0 0 ENERGY: 139500 3942.5940 6607.1302 5487.6669 1292.2577 -40.4830 -1302.8839 0.0000 36784.7020 7219.9873 59990.9712 300.2200 52770.9839 60055.4348 300.4727 PRESSURE: 139600 0 0 0 0 0 0 0 0 0 GPRESSURE: 139600 0 0 0 0 0 0 0 0 0 PRESSAVG: 139600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139600 0 0 0 0 0 0 0 0 0 ENERGY: 139600 3994.1246 6695.2330 5509.2632 1208.4065 -37.6083 -1309.9981 0.0000 36752.6009 7217.7814 60029.8031 300.1283 52812.0217 60094.2100 298.9435 PRESSURE: 139700 0 0 0 0 0 0 0 0 0 GPRESSURE: 139700 0 0 0 0 0 0 0 0 0 PRESSAVG: 139700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139700 0 0 0 0 0 0 0 0 0 ENERGY: 139700 3969.7156 6582.0387 5489.1530 1259.0536 -38.5047 -1255.7580 0.0000 36756.2157 7277.6795 60039.5936 302.6190 52761.9141 60107.8468 300.8078 PRESSURE: 139800 0 0 0 0 0 0 0 0 0 GPRESSURE: 139800 0 0 0 0 0 0 0 0 0 PRESSAVG: 139800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139800 0 0 0 0 0 0 0 0 0 ENERGY: 139800 3956.2652 6710.4748 5454.5874 1262.4825 -39.5352 -1197.1227 0.0000 36738.4766 7221.8766 60107.5053 300.2986 52885.6287 60176.0297 301.2653 PRESSURE: 139900 0 0 0 0 0 0 0 0 0 GPRESSURE: 139900 0 0 0 0 0 0 0 0 0 PRESSAVG: 139900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139900 0 0 0 0 0 0 0 0 0 ENERGY: 139900 3981.3974 6562.3286 5485.0875 1279.9823 -38.6210 -1219.3222 0.0000 36747.5924 7252.1788 60050.6238 301.5586 52798.4449 60114.0732 302.3380 PRESSURE: 140000 0 0 0 0 0 0 0 0 0 GPRESSURE: 140000 0 0 0 0 0 0 0 0 0 PRESSAVG: 140000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140000 0 0 0 0 0 0 0 0 0 TIMING: 140000 CPU: 2858.01, 0.0202367/step Wall: 2870.1, 0.0203172/step, 2.04301 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 3972.9173 6578.7762 5436.2676 1279.5724 -38.9415 -1203.9669 0.0000 36715.4108 7312.6529 60052.6890 304.0732 52740.0361 60116.1519 302.2423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140100 0 0 0 0 0 0 0 0 0 GPRESSURE: 140100 0 0 0 0 0 0 0 0 0 PRESSAVG: 140100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140100 0 0 0 0 0 0 0 0 0 ENERGY: 140100 3892.9872 6568.3890 5496.2725 1280.7975 -38.7282 -1241.3060 0.0000 36726.1472 7206.1594 59890.7186 299.6450 52684.5592 59956.6277 300.6074 PRESSURE: 140200 0 0 0 0 0 0 0 0 0 GPRESSURE: 140200 0 0 0 0 0 0 0 0 0 PRESSAVG: 140200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140200 0 0 0 0 0 0 0 0 0 ENERGY: 140200 3868.5191 6667.3087 5487.7956 1268.2428 -38.8389 -1252.3372 0.0000 36715.4583 7076.5563 59792.7047 294.2559 52716.1483 59857.4797 297.0305 LDB: ============= START OF LOAD BALANCING ============== 2876.31 LDB: ============== END OF LOAD BALANCING =============== 2876.31 LDB: =============== DONE WITH MIGRATION ================ 2876.31 PRESSURE: 140300 0 0 0 0 0 0 0 0 0 GPRESSURE: 140300 0 0 0 0 0 0 0 0 0 PRESSAVG: 140300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140300 0 0 0 0 0 0 0 0 0 ENERGY: 140300 3938.1011 6610.1446 5451.4446 1245.9033 -38.6360 -1237.8564 0.0000 36733.7565 7144.7491 59847.6067 297.0915 52702.8576 59910.6983 296.8548 LDB: ============= START OF LOAD BALANCING ============== 2878.35 LDB: ============== END OF LOAD BALANCING =============== 2878.35 LDB: =============== DONE WITH MIGRATION ================ 2878.35 PRESSURE: 140400 0 0 0 0 0 0 0 0 0 GPRESSURE: 140400 0 0 0 0 0 0 0 0 0 PRESSAVG: 140400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140400 0 0 0 0 0 0 0 0 0 ENERGY: 140400 3957.1708 6529.3291 5462.9878 1232.6238 -40.5913 -1271.9430 0.0000 36745.7244 7305.9823 59921.2838 303.7959 52615.3016 59987.0503 298.7458 PRESSURE: 140500 0 0 0 0 0 0 0 0 0 GPRESSURE: 140500 0 0 0 0 0 0 0 0 0 PRESSAVG: 140500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140500 0 0 0 0 0 0 0 0 0 ENERGY: 140500 3960.8330 6662.5349 5477.0923 1247.7279 -41.2084 -1204.2208 0.0000 36719.6057 7212.3369 60034.7015 299.9019 52822.3646 60098.0145 299.2163 PRESSURE: 140600 0 0 0 0 0 0 0 0 0 GPRESSURE: 140600 0 0 0 0 0 0 0 0 0 PRESSAVG: 140600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140600 0 0 0 0 0 0 0 0 0 ENERGY: 140600 3982.2988 6709.5679 5463.8764 1228.3974 -40.5414 -1289.8457 0.0000 36724.1911 7233.4105 60011.3551 300.7782 52777.9446 60076.6384 301.5968 PRESSURE: 140700 0 0 0 0 0 0 0 0 0 GPRESSURE: 140700 0 0 0 0 0 0 0 0 0 PRESSAVG: 140700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140700 0 0 0 0 0 0 0 0 0 ENERGY: 140700 3975.7140 6640.8331 5491.3180 1263.6907 -37.9352 -1244.6133 0.0000 36754.3209 7164.2167 60007.5448 297.9010 52843.3281 60069.2986 301.1200 PRESSURE: 140800 0 0 0 0 0 0 0 0 0 GPRESSURE: 140800 0 0 0 0 0 0 0 0 0 PRESSAVG: 140800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140800 0 0 0 0 0 0 0 0 0 ENERGY: 140800 3977.5949 6652.1581 5425.4416 1245.9372 -39.7951 -1270.3076 0.0000 36752.9339 7203.5747 59947.5378 299.5376 52743.9631 60020.3734 300.9066 PRESSURE: 140900 0 0 0 0 0 0 0 0 0 GPRESSURE: 140900 0 0 0 0 0 0 0 0 0 PRESSAVG: 140900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140900 0 0 0 0 0 0 0 0 0 ENERGY: 140900 3982.1638 6683.5186 5389.9491 1253.9565 -40.5023 -1255.0770 0.0000 36730.8672 7199.6669 59944.5428 299.3751 52744.8759 60006.1699 299.1246 PRESSURE: 141000 0 0 0 0 0 0 0 0 0 GPRESSURE: 141000 0 0 0 0 0 0 0 0 0 PRESSAVG: 141000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141000 0 0 0 0 0 0 0 0 0 TIMING: 141000 CPU: 2878.26, 0.0202567/step Wall: 2890.44, 0.0203347/step, 2.03912 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 3943.9404 6647.2523 5473.5071 1301.0890 -41.5280 -1249.8120 0.0000 36722.0250 7140.3953 59936.8690 296.9105 52796.4737 60005.7365 299.7101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141100 0 0 0 0 0 0 0 0 0 GPRESSURE: 141100 0 0 0 0 0 0 0 0 0 PRESSAVG: 141100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141100 0 0 0 0 0 0 0 0 0 ENERGY: 141100 4037.0495 6619.7534 5431.3562 1260.2596 -41.2611 -1245.5333 0.0000 36756.7328 7208.8041 60027.1612 299.7550 52818.3572 60089.0378 301.1121 PRESSURE: 141200 0 0 0 0 0 0 0 0 0 GPRESSURE: 141200 0 0 0 0 0 0 0 0 0 PRESSAVG: 141200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141200 0 0 0 0 0 0 0 0 0 ENERGY: 141200 4092.4811 6595.1295 5500.2287 1237.4049 -41.3108 -1239.5193 0.0000 36769.1450 7143.0963 60056.6553 297.0228 52913.5590 60122.3347 300.3721 PRESSURE: 141300 0 0 0 0 0 0 0 0 0 GPRESSURE: 141300 0 0 0 0 0 0 0 0 0 PRESSAVG: 141300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141300 0 0 0 0 0 0 0 0 0 ENERGY: 141300 4033.0063 6649.2528 5496.2534 1206.1471 -42.0437 -1213.3638 0.0000 36728.4806 7336.7304 60194.4630 305.0744 52857.7326 60256.3862 303.7452 PRESSURE: 141400 0 0 0 0 0 0 0 0 0 GPRESSURE: 141400 0 0 0 0 0 0 0 0 0 PRESSAVG: 141400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141400 0 0 0 0 0 0 0 0 0 ENERGY: 141400 4021.8564 6659.9779 5454.9792 1238.3640 -41.8854 -1227.0818 0.0000 36744.3925 7256.7038 60107.3066 301.7468 52850.6028 60164.3561 303.6602 PRESSURE: 141500 0 0 0 0 0 0 0 0 0 GPRESSURE: 141500 0 0 0 0 0 0 0 0 0 PRESSAVG: 141500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141500 0 0 0 0 0 0 0 0 0 ENERGY: 141500 4027.5655 6692.4368 5529.2952 1283.6903 -41.9561 -1219.3099 0.0000 36737.9134 7230.7066 60240.3419 300.6658 53009.6353 60295.0228 303.9450 PRESSURE: 141600 0 0 0 0 0 0 0 0 0 GPRESSURE: 141600 0 0 0 0 0 0 0 0 0 PRESSAVG: 141600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141600 0 0 0 0 0 0 0 0 0 ENERGY: 141600 4002.1771 6762.6459 5480.1707 1229.4341 -40.3212 -1234.8816 0.0000 36710.4826 7257.7142 60167.4217 301.7888 52909.7075 60228.5057 304.4913 PRESSURE: 141700 0 0 0 0 0 0 0 0 0 GPRESSURE: 141700 0 0 0 0 0 0 0 0 0 PRESSAVG: 141700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141700 0 0 0 0 0 0 0 0 0 ENERGY: 141700 4039.2441 6667.0736 5490.6908 1235.8789 -39.7520 -1236.1607 0.0000 36742.8610 7301.1220 60200.9577 303.5938 52899.8357 60265.1480 304.0936 PRESSURE: 141800 0 0 0 0 0 0 0 0 0 GPRESSURE: 141800 0 0 0 0 0 0 0 0 0 PRESSAVG: 141800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141800 0 0 0 0 0 0 0 0 0 ENERGY: 141800 4031.6759 6689.7721 5498.8977 1259.6338 -42.0019 -1267.6129 0.0000 36759.1423 7210.9613 60140.4683 299.8447 52929.5070 60202.8199 304.4468 PRESSURE: 141900 0 0 0 0 0 0 0 0 0 GPRESSURE: 141900 0 0 0 0 0 0 0 0 0 PRESSAVG: 141900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141900 0 0 0 0 0 0 0 0 0 ENERGY: 141900 3975.6080 6640.3400 5502.7736 1244.3501 -41.6419 -1198.9742 0.0000 36713.1349 7191.8360 60027.4264 299.0495 52835.5905 60092.9640 302.0170 PRESSURE: 142000 0 0 0 0 0 0 0 0 0 GPRESSURE: 142000 0 0 0 0 0 0 0 0 0 PRESSAVG: 142000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142000 0 0 0 0 0 0 0 0 0 TIMING: 142000 CPU: 2898.43, 0.0201718/step Wall: 2910.7, 0.0202598/step, 2.02598 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 3958.6470 6676.7081 5485.4628 1241.2878 -41.1049 -1227.7165 0.0000 36725.8172 7250.6905 60069.7921 301.4967 52819.1015 60130.7033 300.8103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142100 0 0 0 0 0 0 0 0 0 GPRESSURE: 142100 0 0 0 0 0 0 0 0 0 PRESSAVG: 142100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142100 0 0 0 0 0 0 0 0 0 ENERGY: 142100 3995.6375 6699.8272 5501.3899 1280.6369 -41.2050 -1278.5137 0.0000 36719.9732 7154.7403 60032.4862 297.5069 52877.7460 60097.1790 300.7067 PRESSURE: 142200 0 0 0 0 0 0 0 0 0 GPRESSURE: 142200 0 0 0 0 0 0 0 0 0 PRESSAVG: 142200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142200 0 0 0 0 0 0 0 0 0 ENERGY: 142200 4007.7042 6639.2510 5430.7908 1237.2844 -42.0240 -1227.7944 0.0000 36696.1471 7269.5807 60010.9398 302.2822 52741.3591 60079.6689 301.0637 PRESSURE: 142300 0 0 0 0 0 0 0 0 0 GPRESSURE: 142300 0 0 0 0 0 0 0 0 0 PRESSAVG: 142300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142300 0 0 0 0 0 0 0 0 0 ENERGY: 142300 3972.8561 6722.1460 5452.2386 1224.8247 -40.9330 -1201.1834 0.0000 36700.7160 7248.7628 60079.4277 301.4166 52830.6650 60140.4604 302.8796 PRESSURE: 142400 0 0 0 0 0 0 0 0 0 GPRESSURE: 142400 0 0 0 0 0 0 0 0 0 PRESSAVG: 142400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142400 0 0 0 0 0 0 0 0 0 ENERGY: 142400 3993.5586 6649.8997 5485.4869 1235.4541 -40.5593 -1223.4084 0.0000 36651.8360 7325.2347 60077.5025 304.5964 52752.2677 60138.0745 302.4293 PRESSURE: 142500 0 0 0 0 0 0 0 0 0 GPRESSURE: 142500 0 0 0 0 0 0 0 0 0 PRESSAVG: 142500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142500 0 0 0 0 0 0 0 0 0 ENERGY: 142500 4011.3687 6656.2848 5525.3818 1272.8163 -42.1045 -1265.1401 0.0000 36658.6371 7203.3396 60020.5837 299.5278 52817.2441 60086.1815 301.7092 PRESSURE: 142600 0 0 0 0 0 0 0 0 0 GPRESSURE: 142600 0 0 0 0 0 0 0 0 0 PRESSAVG: 142600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142600 0 0 0 0 0 0 0 0 0 ENERGY: 142600 4023.7846 6744.6720 5486.6898 1195.3309 -42.1113 -1243.8016 0.0000 36688.7072 7217.3657 60070.6374 300.1110 52853.2717 60129.3778 301.7524 PRESSURE: 142700 0 0 0 0 0 0 0 0 0 GPRESSURE: 142700 0 0 0 0 0 0 0 0 0 PRESSAVG: 142700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142700 0 0 0 0 0 0 0 0 0 ENERGY: 142700 3918.6442 6671.0185 5564.5549 1243.4390 -39.9092 -1240.8195 0.0000 36702.0080 7327.4497 60146.3857 304.6885 52818.9359 60209.4064 302.6144 PRESSURE: 142800 0 0 0 0 0 0 0 0 0 GPRESSURE: 142800 0 0 0 0 0 0 0 0 0 PRESSAVG: 142800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142800 0 0 0 0 0 0 0 0 0 ENERGY: 142800 3962.6461 6706.4224 5522.7597 1194.2736 -39.7508 -1241.9443 0.0000 36747.6525 7274.1967 60126.2559 302.4742 52852.0592 60194.9745 301.3215 PRESSURE: 142900 0 0 0 0 0 0 0 0 0 GPRESSURE: 142900 0 0 0 0 0 0 0 0 0 PRESSAVG: 142900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142900 0 0 0 0 0 0 0 0 0 ENERGY: 142900 3947.5395 6631.7102 5510.6506 1256.9489 -39.9683 -1177.1761 0.0000 36725.2278 7217.5114 60072.4440 300.1171 52854.9327 60133.5459 302.1498 PRESSURE: 143000 0 0 0 0 0 0 0 0 0 GPRESSURE: 143000 0 0 0 0 0 0 0 0 0 PRESSAVG: 143000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143000 0 0 0 0 0 0 0 0 0 TIMING: 143000 CPU: 2918.68, 0.0202486/step Wall: 2931.04, 0.0203426/step, 2.02861 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 3921.9249 6673.0027 5490.7721 1243.7226 -38.7611 -1214.0170 0.0000 36708.1102 7251.6970 60036.4514 301.5386 52784.7544 60106.2928 302.0307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143100 0 0 0 0 0 0 0 0 0 GPRESSURE: 143100 0 0 0 0 0 0 0 0 0 PRESSAVG: 143100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143100 0 0 0 0 0 0 0 0 0 ENERGY: 143100 3952.3275 6637.3773 5489.6945 1234.7924 -39.1042 -1254.3196 0.0000 36698.0483 7282.5857 60001.4019 302.8230 52718.8161 60069.7867 301.7658 PRESSURE: 143200 0 0 0 0 0 0 0 0 0 GPRESSURE: 143200 0 0 0 0 0 0 0 0 0 PRESSAVG: 143200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143200 0 0 0 0 0 0 0 0 0 ENERGY: 143200 3995.2711 6589.3002 5464.9514 1304.6460 -40.2138 -1215.0791 0.0000 36702.7920 7172.5877 59974.2554 298.2491 52801.6677 60033.5375 299.8263 PRESSURE: 143300 0 0 0 0 0 0 0 0 0 GPRESSURE: 143300 0 0 0 0 0 0 0 0 0 PRESSAVG: 143300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143300 0 0 0 0 0 0 0 0 0 ENERGY: 143300 3996.8184 6635.4751 5458.2341 1253.3267 -40.7926 -1260.8169 0.0000 36712.7923 7266.0717 60021.1087 302.1363 52755.0370 60087.3275 300.4132 PRESSURE: 143400 0 0 0 0 0 0 0 0 0 GPRESSURE: 143400 0 0 0 0 0 0 0 0 0 PRESSAVG: 143400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143400 0 0 0 0 0 0 0 0 0 ENERGY: 143400 4037.9504 6636.0293 5486.1935 1239.4631 -39.5935 -1232.7079 0.0000 36706.4639 7214.9838 60048.7826 300.0120 52833.7988 60110.5524 302.6416 PRESSURE: 143500 0 0 0 0 0 0 0 0 0 GPRESSURE: 143500 0 0 0 0 0 0 0 0 0 PRESSAVG: 143500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143500 0 0 0 0 0 0 0 0 0 ENERGY: 143500 3964.9634 6655.5038 5488.8782 1282.6084 -40.7794 -1207.1128 0.0000 36713.5892 7205.9760 60063.6269 299.6374 52857.6509 60128.8115 301.4710 PRESSURE: 143600 0 0 0 0 0 0 0 0 0 GPRESSURE: 143600 0 0 0 0 0 0 0 0 0 PRESSAVG: 143600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143600 0 0 0 0 0 0 0 0 0 ENERGY: 143600 3930.3955 6681.7685 5474.2627 1227.5153 -38.8267 -1256.4823 0.0000 36722.5786 7204.6104 59945.8220 299.5806 52741.2116 60012.4963 300.7161 PRESSURE: 143700 0 0 0 0 0 0 0 0 0 GPRESSURE: 143700 0 0 0 0 0 0 0 0 0 PRESSAVG: 143700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143700 0 0 0 0 0 0 0 0 0 ENERGY: 143700 3999.2313 6541.8928 5485.4362 1258.3253 -39.7325 -1234.4787 0.0000 36719.3440 7216.2153 59946.2338 300.0632 52730.0185 60010.7355 299.4124 PRESSURE: 143800 0 0 0 0 0 0 0 0 0 GPRESSURE: 143800 0 0 0 0 0 0 0 0 0 PRESSAVG: 143800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143800 0 0 0 0 0 0 0 0 0 ENERGY: 143800 3900.8543 6603.9136 5467.0040 1261.0806 -41.3228 -1211.3063 0.0000 36703.6026 7155.0402 59838.8662 297.5194 52683.8260 59906.8799 298.3019 PRESSURE: 143900 0 0 0 0 0 0 0 0 0 GPRESSURE: 143900 0 0 0 0 0 0 0 0 0 PRESSAVG: 143900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143900 0 0 0 0 0 0 0 0 0 ENERGY: 143900 3950.8545 6689.9235 5448.5817 1274.5535 -41.2229 -1235.3755 0.0000 36693.5473 7188.3716 59969.2336 298.9054 52780.8620 60036.5450 299.8988 PRESSURE: 144000 0 0 0 0 0 0 0 0 0 GPRESSURE: 144000 0 0 0 0 0 0 0 0 0 PRESSAVG: 144000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144000 0 0 0 0 0 0 0 0 0 TIMING: 144000 CPU: 2938.91, 0.0202225/step Wall: 2951.34, 0.0202984/step, 2.01857 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 3898.5370 6833.8220 5405.3392 1240.7984 -41.2249 -1296.4269 0.0000 36716.7963 7154.9267 59912.5679 297.5147 52757.6412 59974.8777 300.8707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144100 0 0 0 0 0 0 0 0 0 GPRESSURE: 144100 0 0 0 0 0 0 0 0 0 PRESSAVG: 144100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144100 0 0 0 0 0 0 0 0 0 ENERGY: 144100 3904.9945 6589.1605 5462.6518 1242.8181 -41.0879 -1192.4510 0.0000 36732.6418 7145.8343 59844.5622 297.1366 52698.7279 59904.7496 298.5099 PRESSURE: 144200 0 0 0 0 0 0 0 0 0 GPRESSURE: 144200 0 0 0 0 0 0 0 0 0 PRESSAVG: 144200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144200 0 0 0 0 0 0 0 0 0 ENERGY: 144200 3996.4365 6670.9366 5433.2882 1251.1076 -40.9434 -1306.1904 0.0000 36742.1932 7199.9465 59946.7747 299.3867 52746.8282 60015.5945 298.6828 LDB: ============= START OF LOAD BALANCING ============== 2957.56 LDB: ============== END OF LOAD BALANCING =============== 2957.56 LDB: =============== DONE WITH MIGRATION ================ 2957.56 PRESSURE: 144300 0 0 0 0 0 0 0 0 0 GPRESSURE: 144300 0 0 0 0 0 0 0 0 0 PRESSAVG: 144300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144300 0 0 0 0 0 0 0 0 0 ENERGY: 144300 3911.6291 6679.4342 5441.1699 1227.2416 -42.4466 -1241.8010 0.0000 36763.3855 7231.5636 59970.1764 300.7014 52738.6128 60028.5880 299.2772 LDB: ============= START OF LOAD BALANCING ============== 2959.58 LDB: ============== END OF LOAD BALANCING =============== 2959.58 LDB: =============== DONE WITH MIGRATION ================ 2959.58 PRESSURE: 144400 0 0 0 0 0 0 0 0 0 GPRESSURE: 144400 0 0 0 0 0 0 0 0 0 PRESSAVG: 144400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144400 0 0 0 0 0 0 0 0 0 ENERGY: 144400 3994.7421 6674.7615 5433.1310 1315.4852 -42.7755 -1292.6265 0.0000 36796.9358 7151.0366 60030.6902 297.3529 52879.6536 60098.2019 299.9458 PRESSURE: 144500 0 0 0 0 0 0 0 0 0 GPRESSURE: 144500 0 0 0 0 0 0 0 0 0 PRESSAVG: 144500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144500 0 0 0 0 0 0 0 0 0 ENERGY: 144500 4011.8004 6578.0435 5454.6902 1267.2065 -42.9060 -1263.6729 0.0000 36789.4726 7153.8468 59948.4811 297.4698 52794.6343 60017.4724 299.5649 PRESSURE: 144600 0 0 0 0 0 0 0 0 0 GPRESSURE: 144600 0 0 0 0 0 0 0 0 0 PRESSAVG: 144600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144600 0 0 0 0 0 0 0 0 0 ENERGY: 144600 3898.1385 6601.9569 5465.3408 1196.9042 -41.8217 -1225.0949 0.0000 36768.7388 7318.5881 59982.7507 304.3200 52664.1626 60041.4819 300.4901 PRESSURE: 144700 0 0 0 0 0 0 0 0 0 GPRESSURE: 144700 0 0 0 0 0 0 0 0 0 PRESSAVG: 144700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144700 0 0 0 0 0 0 0 0 0 ENERGY: 144700 3945.0248 6677.9022 5495.5716 1196.4141 -41.4108 -1221.7622 0.0000 36780.9105 7183.5534 60016.2035 298.7050 52832.6501 60080.3834 300.6809 PRESSURE: 144800 0 0 0 0 0 0 0 0 0 GPRESSURE: 144800 0 0 0 0 0 0 0 0 0 PRESSAVG: 144800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144800 0 0 0 0 0 0 0 0 0 ENERGY: 144800 3938.5569 6671.8961 5420.4251 1230.2389 -42.5931 -1223.5857 0.0000 36754.6994 7201.6337 59951.2714 299.4569 52749.6377 60015.5466 300.6404 PRESSURE: 144900 0 0 0 0 0 0 0 0 0 GPRESSURE: 144900 0 0 0 0 0 0 0 0 0 PRESSAVG: 144900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144900 0 0 0 0 0 0 0 0 0 ENERGY: 144900 3884.7793 6678.1821 5477.7399 1250.7923 -41.8205 -1248.0906 0.0000 36734.0897 7283.6711 60019.3433 302.8681 52735.6722 60087.1085 299.4798 PRESSURE: 145000 0 0 0 0 0 0 0 0 0 GPRESSURE: 145000 0 0 0 0 0 0 0 0 0 PRESSAVG: 145000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145000 0 0 0 0 0 0 0 0 0 TIMING: 145000 CPU: 2959, 0.0200983/step Wall: 2971.51, 0.0201749/step, 2.00068 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 3976.6277 6549.2463 5525.4557 1241.3601 -42.1790 -1236.9012 0.0000 36695.9229 7350.4003 60059.9329 305.6428 52709.5325 60123.2585 301.4644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145100 0 0 0 0 0 0 0 0 0 GPRESSURE: 145100 0 0 0 0 0 0 0 0 0 PRESSAVG: 145100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145100 0 0 0 0 0 0 0 0 0 ENERGY: 145100 3884.0989 6714.1530 5503.2064 1269.7661 -39.1668 -1239.1312 0.0000 36693.3000 7232.7708 60018.9972 300.7516 52786.2264 60082.7296 301.6811 PRESSURE: 145200 0 0 0 0 0 0 0 0 0 GPRESSURE: 145200 0 0 0 0 0 0 0 0 0 PRESSAVG: 145200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145200 0 0 0 0 0 0 0 0 0 ENERGY: 145200 4023.1159 6702.5634 5472.7069 1257.5358 -39.7006 -1257.6416 0.0000 36698.7350 7201.9853 60059.3002 299.4715 52857.3149 60122.7020 301.6492 PRESSURE: 145300 0 0 0 0 0 0 0 0 0 GPRESSURE: 145300 0 0 0 0 0 0 0 0 0 PRESSAVG: 145300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145300 0 0 0 0 0 0 0 0 0 ENERGY: 145300 3922.2791 6610.8276 5464.9036 1238.2172 -39.7149 -1205.2152 0.0000 36692.4081 7293.3485 59977.0540 303.2705 52683.7055 60036.9743 302.9096 PRESSURE: 145400 0 0 0 0 0 0 0 0 0 GPRESSURE: 145400 0 0 0 0 0 0 0 0 0 PRESSAVG: 145400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145400 0 0 0 0 0 0 0 0 0 ENERGY: 145400 3923.0207 6770.2988 5451.7954 1217.6825 -39.6853 -1249.4500 0.0000 36691.9983 7233.3955 59999.0561 300.7776 52765.6605 60065.6580 300.7295 PRESSURE: 145500 0 0 0 0 0 0 0 0 0 GPRESSURE: 145500 0 0 0 0 0 0 0 0 0 PRESSAVG: 145500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145500 0 0 0 0 0 0 0 0 0 ENERGY: 145500 3906.2556 6778.7956 5462.8858 1226.6319 -41.4164 -1209.0960 0.0000 36672.7657 7256.5298 60053.3520 301.7395 52796.8223 60121.8149 301.0217 PRESSURE: 145600 0 0 0 0 0 0 0 0 0 GPRESSURE: 145600 0 0 0 0 0 0 0 0 0 PRESSAVG: 145600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145600 0 0 0 0 0 0 0 0 0 ENERGY: 145600 3948.7946 6752.4028 5445.7053 1236.7515 -42.1633 -1167.9753 0.0000 36666.6755 7223.5678 60063.7588 300.3689 52840.1910 60123.7966 301.6067 PRESSURE: 145700 0 0 0 0 0 0 0 0 0 GPRESSURE: 145700 0 0 0 0 0 0 0 0 0 PRESSAVG: 145700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145700 0 0 0 0 0 0 0 0 0 ENERGY: 145700 3913.5763 6754.5547 5489.3952 1248.8408 -43.3518 -1253.8677 0.0000 36688.4493 7271.4299 60069.0267 302.3591 52797.5968 60136.9370 302.8333 PRESSURE: 145800 0 0 0 0 0 0 0 0 0 GPRESSURE: 145800 0 0 0 0 0 0 0 0 0 PRESSAVG: 145800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145800 0 0 0 0 0 0 0 0 0 ENERGY: 145800 3991.6793 6753.8986 5448.8484 1238.3788 -43.7722 -1189.8442 0.0000 36677.5519 7230.0464 60106.7869 300.6383 52876.7405 60167.3324 302.7569 PRESSURE: 145900 0 0 0 0 0 0 0 0 0 GPRESSURE: 145900 0 0 0 0 0 0 0 0 0 PRESSAVG: 145900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145900 0 0 0 0 0 0 0 0 0 ENERGY: 145900 3863.7128 6766.3073 5425.5857 1244.5280 -44.1476 -1200.1198 0.0000 36692.2015 7195.6578 59943.7257 299.2084 52748.0679 60010.3384 301.8266 PRESSURE: 146000 0 0 0 0 0 0 0 0 0 GPRESSURE: 146000 0 0 0 0 0 0 0 0 0 PRESSAVG: 146000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146000 0 0 0 0 0 0 0 0 0 TIMING: 146000 CPU: 2979.19, 0.0201866/step Wall: 2991.87, 0.0203602/step, 2.0134 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 3880.1590 6686.7677 5510.9894 1259.0597 -42.4805 -1239.4117 0.0000 36716.7181 7242.7402 60014.5418 301.1661 52771.8016 60079.4729 300.1464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146100 0 0 0 0 0 0 0 0 0 GPRESSURE: 146100 0 0 0 0 0 0 0 0 0 PRESSAVG: 146100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146100 0 0 0 0 0 0 0 0 0 ENERGY: 146100 3925.2099 6613.2999 5496.7870 1248.2693 -42.4422 -1247.6170 0.0000 36722.5437 7193.0626 59909.1131 299.1005 52716.0505 59970.5820 300.5488 PRESSURE: 146200 0 0 0 0 0 0 0 0 0 GPRESSURE: 146200 0 0 0 0 0 0 0 0 0 PRESSAVG: 146200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146200 0 0 0 0 0 0 0 0 0 ENERGY: 146200 3870.3002 6608.4570 5449.4262 1275.8508 -42.5569 -1166.7948 0.0000 36694.5708 7244.8483 59934.1016 301.2538 52689.2533 59997.0821 299.7151 PRESSURE: 146300 0 0 0 0 0 0 0 0 0 GPRESSURE: 146300 0 0 0 0 0 0 0 0 0 PRESSAVG: 146300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146300 0 0 0 0 0 0 0 0 0 ENERGY: 146300 3867.0634 6735.4240 5515.5718 1231.7499 -41.7450 -1259.7955 0.0000 36696.0123 7182.2275 59926.5083 298.6499 52744.2808 59994.7132 300.0076 PRESSURE: 146400 0 0 0 0 0 0 0 0 0 GPRESSURE: 146400 0 0 0 0 0 0 0 0 0 PRESSAVG: 146400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146400 0 0 0 0 0 0 0 0 0 ENERGY: 146400 3910.7332 6620.0641 5545.0767 1240.3934 -40.4327 -1248.0145 0.0000 36701.9293 7217.8254 59947.5749 300.1301 52729.7495 60007.8545 300.2110 PRESSURE: 146500 0 0 0 0 0 0 0 0 0 GPRESSURE: 146500 0 0 0 0 0 0 0 0 0 PRESSAVG: 146500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146500 0 0 0 0 0 0 0 0 0 ENERGY: 146500 4011.9249 6618.0561 5459.6936 1250.7286 -39.7382 -1267.6866 0.0000 36689.0279 7170.8151 59892.8215 298.1754 52722.0064 59950.7700 300.2961 PRESSURE: 146600 0 0 0 0 0 0 0 0 0 GPRESSURE: 146600 0 0 0 0 0 0 0 0 0 PRESSAVG: 146600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146600 0 0 0 0 0 0 0 0 0 ENERGY: 146600 3924.0169 6640.1583 5496.3534 1264.9089 -40.2951 -1245.8529 0.0000 36695.4929 7165.0379 59899.8202 297.9351 52734.7823 59965.6436 297.8506 PRESSURE: 146700 0 0 0 0 0 0 0 0 0 GPRESSURE: 146700 0 0 0 0 0 0 0 0 0 PRESSAVG: 146700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146700 0 0 0 0 0 0 0 0 0 ENERGY: 146700 3949.9358 6652.6443 5422.5335 1238.6856 -40.2698 -1232.7360 0.0000 36722.9567 7133.3431 59847.0932 296.6172 52713.7502 59904.8905 298.1907 PRESSURE: 146800 0 0 0 0 0 0 0 0 0 GPRESSURE: 146800 0 0 0 0 0 0 0 0 0 PRESSAVG: 146800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146800 0 0 0 0 0 0 0 0 0 ENERGY: 146800 3869.8941 6635.4387 5438.9867 1238.9150 -39.3214 -1120.1414 0.0000 36732.2423 7179.8700 59935.8840 298.5519 52756.0140 59996.4591 297.5881 PRESSURE: 146900 0 0 0 0 0 0 0 0 0 GPRESSURE: 146900 0 0 0 0 0 0 0 0 0 PRESSAVG: 146900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146900 0 0 0 0 0 0 0 0 0 ENERGY: 146900 3945.6256 6697.0317 5430.0464 1255.5980 -41.2201 -1240.4508 0.0000 36729.1007 7134.9257 59910.6573 296.6830 52775.7316 59967.1161 299.5726 PRESSURE: 147000 0 0 0 0 0 0 0 0 0 GPRESSURE: 147000 0 0 0 0 0 0 0 0 0 PRESSAVG: 147000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147000 0 0 0 0 0 0 0 0 0 TIMING: 147000 CPU: 2999.43, 0.020236/step Wall: 3012.2, 0.0203241/step, 2.00419 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 4037.3752 6668.0627 5413.8100 1244.9064 -41.5477 -1297.2008 0.0000 36698.6811 7225.2139 59949.3009 300.4374 52724.0870 60016.9667 299.9565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 147100 0 0 0 0 0 0 0 0 0 GPRESSURE: 147100 0 0 0 0 0 0 0 0 0 PRESSAVG: 147100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147100 0 0 0 0 0 0 0 0 0 ENERGY: 147100 3931.5241 6623.6473 5435.2017 1270.2187 -41.3549 -1177.8880 0.0000 36659.7903 7250.1723 59951.3114 301.4752 52701.1391 60017.1986 300.3790 PRESSURE: 147200 0 0 0 0 0 0 0 0 0 GPRESSURE: 147200 0 0 0 0 0 0 0 0 0 PRESSAVG: 147200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147200 0 0 0 0 0 0 0 0 0 ENERGY: 147200 3883.2508 6685.8783 5508.3175 1258.2484 -39.8993 -1222.6570 0.0000 36713.4858 7190.6032 59977.2275 298.9982 52786.6244 60043.2192 301.8084 PRESSURE: 147300 0 0 0 0 0 0 0 0 0 GPRESSURE: 147300 0 0 0 0 0 0 0 0 0 PRESSAVG: 147300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147300 0 0 0 0 0 0 0 0 0 ENERGY: 147300 3917.7358 6562.8893 5458.0328 1279.3687 -39.6498 -1170.9264 0.0000 36719.8748 7269.8129 59997.1381 302.2919 52727.3252 60062.2492 301.5963 PRESSURE: 147400 0 0 0 0 0 0 0 0 0 GPRESSURE: 147400 0 0 0 0 0 0 0 0 0 PRESSAVG: 147400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147400 0 0 0 0 0 0 0 0 0 ENERGY: 147400 3904.1825 6720.0538 5475.8875 1257.0418 -40.5304 -1239.9420 0.0000 36730.9085 7197.4826 60005.0843 299.2843 52807.6016 60067.0914 300.4733 PRESSURE: 147500 0 0 0 0 0 0 0 0 0 GPRESSURE: 147500 0 0 0 0 0 0 0 0 0 PRESSAVG: 147500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147500 0 0 0 0 0 0 0 0 0 ENERGY: 147500 3851.9232 6702.0367 5470.1580 1239.1750 -42.1461 -1213.1675 0.0000 36712.4819 7284.4891 60004.9504 302.9021 52720.4613 60067.8867 300.9194 PRESSURE: 147600 0 0 0 0 0 0 0 0 0 GPRESSURE: 147600 0 0 0 0 0 0 0 0 0 PRESSAVG: 147600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147600 0 0 0 0 0 0 0 0 0 ENERGY: 147600 3844.7408 6713.7914 5468.7885 1263.3235 -41.5601 -1223.8374 0.0000 36702.4567 7171.0070 59898.7104 298.1833 52727.7034 59965.3197 299.1018 PRESSURE: 147700 0 0 0 0 0 0 0 0 0 GPRESSURE: 147700 0 0 0 0 0 0 0 0 0 PRESSAVG: 147700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147700 0 0 0 0 0 0 0 0 0 ENERGY: 147700 3860.8378 6580.4963 5530.6115 1233.2989 -42.4929 -1140.1250 0.0000 36672.7107 7271.3543 59966.6917 302.3560 52695.3374 60033.0563 299.3754 PRESSURE: 147800 0 0 0 0 0 0 0 0 0 GPRESSURE: 147800 0 0 0 0 0 0 0 0 0 PRESSAVG: 147800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147800 0 0 0 0 0 0 0 0 0 ENERGY: 147800 3899.7481 6725.1448 5530.1038 1221.5360 -42.5350 -1299.5915 0.0000 36694.6871 7235.7280 59964.8213 300.8746 52729.0932 60022.9548 300.9521 PRESSURE: 147900 0 0 0 0 0 0 0 0 0 GPRESSURE: 147900 0 0 0 0 0 0 0 0 0 PRESSAVG: 147900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147900 0 0 0 0 0 0 0 0 0 ENERGY: 147900 3979.4953 6558.6737 5534.1118 1270.3599 -42.5164 -1236.4358 0.0000 36677.5422 7182.7589 59923.9895 298.6720 52741.2306 59992.7733 300.0753 PRESSURE: 148000 0 0 0 0 0 0 0 0 0 GPRESSURE: 148000 0 0 0 0 0 0 0 0 0 PRESSAVG: 148000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148000 0 0 0 0 0 0 0 0 0 TIMING: 148000 CPU: 3019.61, 0.0201835/step Wall: 3032.46, 0.0202604/step, 1.99227 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 3960.0555 6627.5966 5439.1711 1260.4742 -42.2633 -1222.3009 0.0000 36672.5437 7220.9624 59916.2394 300.2606 52695.2770 59982.0153 299.5850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 148100 0 0 0 0 0 0 0 0 0 GPRESSURE: 148100 0 0 0 0 0 0 0 0 0 PRESSAVG: 148100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148100 0 0 0 0 0 0 0 0 0 ENERGY: 148100 3970.0700 6639.1074 5468.5864 1292.6179 -41.3460 -1248.5129 0.0000 36677.7124 7150.2227 59908.4579 297.3191 52758.2352 59962.0305 299.1231 PRESSURE: 148200 0 0 0 0 0 0 0 0 0 GPRESSURE: 148200 0 0 0 0 0 0 0 0 0 PRESSAVG: 148200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148200 0 0 0 0 0 0 0 0 0 ENERGY: 148200 3872.3704 6627.6182 5461.5543 1251.2615 -40.6272 -1156.4741 0.0000 36670.4303 7103.7192 59789.8524 295.3854 52686.1332 59853.0219 297.8477 LDB: ============= START OF LOAD BALANCING ============== 3038.68 LDB: ============== END OF LOAD BALANCING =============== 3038.68 LDB: =============== DONE WITH MIGRATION ================ 3038.68 PRESSURE: 148300 0 0 0 0 0 0 0 0 0 GPRESSURE: 148300 0 0 0 0 0 0 0 0 0 PRESSAVG: 148300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148300 0 0 0 0 0 0 0 0 0 ENERGY: 148300 3913.8786 6678.1392 5520.2027 1238.8450 -39.9409 -1244.0392 0.0000 36713.7930 7156.4174 59937.2957 297.5767 52780.8783 59995.6961 298.6574 LDB: ============= START OF LOAD BALANCING ============== 3040.71 LDB: ============== END OF LOAD BALANCING =============== 3040.71 LDB: =============== DONE WITH MIGRATION ================ 3040.71 PRESSURE: 148400 0 0 0 0 0 0 0 0 0 GPRESSURE: 148400 0 0 0 0 0 0 0 0 0 PRESSAVG: 148400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148400 0 0 0 0 0 0 0 0 0 ENERGY: 148400 3945.5840 6617.5809 5485.0109 1293.6707 -38.5117 -1274.1830 0.0000 36741.9630 7163.7073 59934.8221 297.8798 52771.1148 59989.9336 298.6682 PRESSURE: 148500 0 0 0 0 0 0 0 0 0 GPRESSURE: 148500 0 0 0 0 0 0 0 0 0 PRESSAVG: 148500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148500 0 0 0 0 0 0 0 0 0 ENERGY: 148500 3843.7225 6659.7520 5474.8162 1257.4826 -37.7548 -1164.8196 0.0000 36730.1866 7215.2577 59978.6432 300.0234 52763.3855 60038.6184 298.9175 PRESSURE: 148600 0 0 0 0 0 0 0 0 0 GPRESSURE: 148600 0 0 0 0 0 0 0 0 0 PRESSAVG: 148600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148600 0 0 0 0 0 0 0 0 0 ENERGY: 148600 3964.5369 6613.6932 5503.2627 1293.7661 -38.3457 -1264.6213 0.0000 36731.8159 7165.6081 59969.7158 297.9589 52804.1077 60031.2578 299.8555 PRESSURE: 148700 0 0 0 0 0 0 0 0 0 GPRESSURE: 148700 0 0 0 0 0 0 0 0 0 PRESSAVG: 148700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148700 0 0 0 0 0 0 0 0 0 ENERGY: 148700 3867.5893 6671.2339 5469.2110 1248.2765 -38.9300 -1175.3416 0.0000 36706.6603 7200.3072 59949.0065 299.4017 52748.6993 60012.6224 298.8906 PRESSURE: 148800 0 0 0 0 0 0 0 0 0 GPRESSURE: 148800 0 0 0 0 0 0 0 0 0 PRESSAVG: 148800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148800 0 0 0 0 0 0 0 0 0 ENERGY: 148800 3880.7420 6643.2031 5482.6380 1250.5846 -40.8593 -1223.6269 0.0000 36685.1846 7215.7820 59893.6481 300.0452 52677.8662 59958.6006 298.7891 PRESSURE: 148900 0 0 0 0 0 0 0 0 0 GPRESSURE: 148900 0 0 0 0 0 0 0 0 0 PRESSAVG: 148900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148900 0 0 0 0 0 0 0 0 0 ENERGY: 148900 3916.1280 6647.7502 5453.8040 1257.4744 -41.1491 -1240.7899 0.0000 36695.7610 7137.8696 59826.8483 296.8054 52688.9788 59888.1677 299.0283 PRESSURE: 149000 0 0 0 0 0 0 0 0 0 GPRESSURE: 149000 0 0 0 0 0 0 0 0 0 PRESSAVG: 149000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149000 0 0 0 0 0 0 0 0 0 TIMING: 149000 CPU: 3039.78, 0.0201709/step Wall: 3052.7, 0.0202469/step, 1.98532 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 3915.7430 6640.4564 5480.3930 1257.3466 -41.9142 -1214.6581 0.0000 36705.0970 7096.0168 59838.4806 295.0651 52742.4638 59897.6637 297.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 149100 0 0 0 0 0 0 0 0 0 GPRESSURE: 149100 0 0 0 0 0 0 0 0 0 PRESSAVG: 149100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149100 0 0 0 0 0 0 0 0 0 ENERGY: 149100 3875.7642 6679.7785 5487.6981 1247.3321 -41.3017 -1230.9941 0.0000 36720.4814 7159.1403 59897.8988 297.6899 52738.7585 59968.3941 297.4681 PRESSURE: 149200 0 0 0 0 0 0 0 0 0 GPRESSURE: 149200 0 0 0 0 0 0 0 0 0 PRESSAVG: 149200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149200 0 0 0 0 0 0 0 0 0 ENERGY: 149200 3915.1292 6682.6776 5517.4819 1239.5618 -39.0568 -1290.5674 0.0000 36703.6533 7158.7038 59887.5835 297.6718 52728.8797 59949.4686 297.9132 PRESSURE: 149300 0 0 0 0 0 0 0 0 0 GPRESSURE: 149300 0 0 0 0 0 0 0 0 0 PRESSAVG: 149300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149300 0 0 0 0 0 0 0 0 0 ENERGY: 149300 3964.0825 6613.9896 5482.7374 1232.1735 -40.6604 -1143.0136 0.0000 36698.5353 7094.9599 59902.8042 295.0212 52807.8443 59958.2162 298.6444 PRESSURE: 149400 0 0 0 0 0 0 0 0 0 GPRESSURE: 149400 0 0 0 0 0 0 0 0 0 PRESSAVG: 149400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149400 0 0 0 0 0 0 0 0 0 ENERGY: 149400 3839.3995 6659.7509 5490.1695 1233.3799 -38.8502 -1219.7964 0.0000 36716.4564 7211.1636 59891.6731 299.8531 52680.5095 59952.9396 297.7794 PRESSURE: 149500 0 0 0 0 0 0 0 0 0 GPRESSURE: 149500 0 0 0 0 0 0 0 0 0 PRESSAVG: 149500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149500 0 0 0 0 0 0 0 0 0 ENERGY: 149500 3878.0804 6645.4902 5470.9313 1219.3397 -41.6157 -1231.8533 0.0000 36738.3177 7163.1951 59841.8854 297.8585 52678.6903 59909.0784 297.4142 PRESSURE: 149600 0 0 0 0 0 0 0 0 0 GPRESSURE: 149600 0 0 0 0 0 0 0 0 0 PRESSAVG: 149600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149600 0 0 0 0 0 0 0 0 0 ENERGY: 149600 3921.9100 6681.7846 5472.7678 1254.7971 -38.2421 -1296.6903 0.0000 36726.9408 7066.6683 59789.9362 293.8448 52723.2679 59855.5705 295.6345 PRESSURE: 149700 0 0 0 0 0 0 0 0 0 GPRESSURE: 149700 0 0 0 0 0 0 0 0 0 PRESSAVG: 149700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149700 0 0 0 0 0 0 0 0 0 ENERGY: 149700 3843.4916 6591.4187 5458.4560 1287.3572 -39.0062 -1236.4125 0.0000 36726.1691 7152.2596 59783.7334 297.4038 52631.4738 59847.3174 296.2664 PRESSURE: 149800 0 0 0 0 0 0 0 0 0 GPRESSURE: 149800 0 0 0 0 0 0 0 0 0 PRESSAVG: 149800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149800 0 0 0 0 0 0 0 0 0 ENERGY: 149800 3947.2670 6622.4072 5477.3905 1259.3677 -39.3203 -1239.6486 0.0000 36712.0389 7039.7778 59779.2801 292.7266 52739.5024 59838.6775 296.4770 PRESSURE: 149900 0 0 0 0 0 0 0 0 0 GPRESSURE: 149900 0 0 0 0 0 0 0 0 0 PRESSAVG: 149900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149900 0 0 0 0 0 0 0 0 0 ENERGY: 149900 3925.5790 6647.6340 5424.3452 1228.4674 -40.2930 -1193.5756 0.0000 36697.3858 7138.7838 59828.3266 296.8435 52689.5428 59890.8800 297.4569 PRESSURE: 150000 0 0 0 0 0 0 0 0 0 GPRESSURE: 150000 0 0 0 0 0 0 0 0 0 PRESSAVG: 150000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150000 0 0 0 0 0 0 0 0 0 TIMING: 150000 CPU: 3060, 0.0202148/step Wall: 3073.07, 0.0203627/step, 1.99101 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 3836.0314 6585.3926 5492.0403 1249.2015 -40.1755 -1219.3368 0.0000 36714.7228 7135.3920 59753.2684 296.7024 52617.8764 59819.4977 296.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150100 0 0 0 0 0 0 0 0 0 GPRESSURE: 150100 0 0 0 0 0 0 0 0 0 PRESSAVG: 150100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150100 0 0 0 0 0 0 0 0 0 ENERGY: 150100 3911.3961 6555.3904 5456.6861 1250.0000 -39.5694 -1210.5259 0.0000 36724.9210 7106.7281 59755.0263 295.5105 52648.2982 59813.9016 296.3225 PRESSURE: 150200 0 0 0 0 0 0 0 0 0 GPRESSURE: 150200 0 0 0 0 0 0 0 0 0 PRESSAVG: 150200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150200 0 0 0 0 0 0 0 0 0 ENERGY: 150200 3871.2728 6577.4273 5458.6372 1266.1903 -39.6172 -1280.3202 0.0000 36740.6964 7121.9200 59716.2066 296.1422 52594.2866 59779.5807 295.0447 PRESSURE: 150300 0 0 0 0 0 0 0 0 0 GPRESSURE: 150300 0 0 0 0 0 0 0 0 0 PRESSAVG: 150300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150300 0 0 0 0 0 0 0 0 0 ENERGY: 150300 3895.7258 6577.1760 5467.3883 1230.8616 -39.4724 -1255.0238 0.0000 36713.9640 7169.1631 59759.7827 298.1067 52590.6196 59818.6156 297.0038 PRESSURE: 150400 0 0 0 0 0 0 0 0 0 GPRESSURE: 150400 0 0 0 0 0 0 0 0 0 PRESSAVG: 150400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150400 0 0 0 0 0 0 0 0 0 ENERGY: 150400 3877.6963 6537.4725 5460.7137 1253.6783 -39.0874 -1184.0463 0.0000 36710.4793 7213.6425 59830.5491 299.9562 52616.9066 59888.7943 296.1167 PRESSURE: 150500 0 0 0 0 0 0 0 0 0 GPRESSURE: 150500 0 0 0 0 0 0 0 0 0 PRESSAVG: 150500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150500 0 0 0 0 0 0 0 0 0 ENERGY: 150500 3902.8534 6438.7192 5482.9964 1253.5893 -37.7936 -1208.8613 0.0000 36727.0075 7205.6298 59764.1407 299.6230 52558.5109 59828.2880 297.6104 PRESSURE: 150600 0 0 0 0 0 0 0 0 0 GPRESSURE: 150600 0 0 0 0 0 0 0 0 0 PRESSAVG: 150600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150600 0 0 0 0 0 0 0 0 0 ENERGY: 150600 3959.5339 6625.4693 5495.7407 1233.3315 -37.5260 -1268.4203 0.0000 36740.3727 7144.6119 59893.1138 297.0858 52748.5019 59952.2059 298.0838 PRESSURE: 150700 0 0 0 0 0 0 0 0 0 GPRESSURE: 150700 0 0 0 0 0 0 0 0 0 PRESSAVG: 150700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150700 0 0 0 0 0 0 0 0 0 ENERGY: 150700 3966.0475 6504.7097 5518.1312 1317.1854 -39.8616 -1281.7967 0.0000 36746.0852 7127.3222 59857.8228 296.3669 52730.5006 59919.7082 297.7223 PRESSURE: 150800 0 0 0 0 0 0 0 0 0 GPRESSURE: 150800 0 0 0 0 0 0 0 0 0 PRESSAVG: 150800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150800 0 0 0 0 0 0 0 0 0 ENERGY: 150800 3889.9041 6544.0500 5540.6445 1259.3944 -37.5047 -1276.7976 0.0000 36731.6277 7157.4417 59808.7601 297.6193 52651.3184 59875.8739 297.2576 PRESSURE: 150900 0 0 0 0 0 0 0 0 0 GPRESSURE: 150900 0 0 0 0 0 0 0 0 0 PRESSAVG: 150900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150900 0 0 0 0 0 0 0 0 0 ENERGY: 150900 3889.9023 6605.0580 5440.3237 1300.1086 -38.0770 -1194.2984 0.0000 36702.9237 7216.4125 59922.3535 300.0714 52705.9410 59988.6958 297.4798 PRESSURE: 151000 0 0 0 0 0 0 0 0 0 GPRESSURE: 151000 0 0 0 0 0 0 0 0 0 PRESSAVG: 151000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151000 0 0 0 0 0 0 0 0 0 TIMING: 151000 CPU: 3080.26, 0.0202613/step Wall: 3093.4, 0.0203381/step, 1.98297 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 3937.4500 6551.2094 5449.3964 1257.3158 -37.3663 -1174.6534 0.0000 36697.4630 7235.1763 59915.9912 300.8516 52680.8149 59982.1083 299.4252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151100 0 0 0 0 0 0 0 0 0 GPRESSURE: 151100 0 0 0 0 0 0 0 0 0 PRESSAVG: 151100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151100 0 0 0 0 0 0 0 0 0 ENERGY: 151100 3915.4069 6579.0821 5533.5248 1271.6623 -37.0213 -1268.5815 0.0000 36712.0766 7170.0015 59876.1514 298.1415 52706.1498 59939.8954 298.7596 PRESSURE: 151200 0 0 0 0 0 0 0 0 0 GPRESSURE: 151200 0 0 0 0 0 0 0 0 0 PRESSAVG: 151200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151200 0 0 0 0 0 0 0 0 0 ENERGY: 151200 3876.7250 6651.7734 5428.3553 1218.6412 -38.0897 -1156.3047 0.0000 36703.1244 7090.1775 59774.4024 294.8223 52684.2250 59838.1957 297.6284 PRESSURE: 151300 0 0 0 0 0 0 0 0 0 GPRESSURE: 151300 0 0 0 0 0 0 0 0 0 PRESSAVG: 151300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151300 0 0 0 0 0 0 0 0 0 ENERGY: 151300 3878.9029 6648.7210 5452.5436 1259.5955 -39.1396 -1200.3093 0.0000 36701.6302 7131.3313 59833.2757 296.5336 52701.9443 59893.6571 297.3505 PRESSURE: 151400 0 0 0 0 0 0 0 0 0 GPRESSURE: 151400 0 0 0 0 0 0 0 0 0 PRESSAVG: 151400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151400 0 0 0 0 0 0 0 0 0 ENERGY: 151400 3891.9683 6624.1756 5496.8635 1183.1889 -39.5237 -1251.2697 0.0000 36703.4268 7213.5560 59822.3857 299.9526 52608.8297 59885.8663 297.1545 PRESSURE: 151500 0 0 0 0 0 0 0 0 0 GPRESSURE: 151500 0 0 0 0 0 0 0 0 0 PRESSAVG: 151500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151500 0 0 0 0 0 0 0 0 0 ENERGY: 151500 3916.2014 6623.1502 5445.0298 1263.6564 -40.9373 -1208.2946 0.0000 36687.4243 7186.0645 59872.2946 298.8095 52686.2301 59936.6992 297.8730 PRESSURE: 151600 0 0 0 0 0 0 0 0 0 GPRESSURE: 151600 0 0 0 0 0 0 0 0 0 PRESSAVG: 151600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151600 0 0 0 0 0 0 0 0 0 ENERGY: 151600 3942.6625 6614.8583 5443.2193 1230.6567 -38.5057 -1203.0699 0.0000 36691.5891 7098.8795 59780.2899 295.1842 52681.4104 59840.4449 298.0770 PRESSURE: 151700 0 0 0 0 0 0 0 0 0 GPRESSURE: 151700 0 0 0 0 0 0 0 0 0 PRESSAVG: 151700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151700 0 0 0 0 0 0 0 0 0 ENERGY: 151700 3822.9941 6664.3980 5500.1114 1232.6938 -39.4409 -1194.6820 0.0000 36670.5983 7175.3449 59832.0176 298.3637 52656.6728 59892.9748 297.3182 PRESSURE: 151800 0 0 0 0 0 0 0 0 0 GPRESSURE: 151800 0 0 0 0 0 0 0 0 0 PRESSAVG: 151800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151800 0 0 0 0 0 0 0 0 0 ENERGY: 151800 3895.3602 6632.9879 5422.5992 1241.6853 -41.5823 -1152.4652 0.0000 36687.6771 7105.9462 59792.2083 295.4780 52686.2621 59855.3349 297.4537 PRESSURE: 151900 0 0 0 0 0 0 0 0 0 GPRESSURE: 151900 0 0 0 0 0 0 0 0 0 PRESSAVG: 151900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151900 0 0 0 0 0 0 0 0 0 ENERGY: 151900 3960.7865 6597.0782 5444.4480 1272.9066 -40.7802 -1243.7571 0.0000 36706.5882 7170.3083 59867.5786 298.1543 52697.2703 59930.8028 297.4483 PRESSURE: 152000 0 0 0 0 0 0 0 0 0 GPRESSURE: 152000 0 0 0 0 0 0 0 0 0 PRESSAVG: 152000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152000 0 0 0 0 0 0 0 0 0 TIMING: 152000 CPU: 3100.42, 0.0201586/step Wall: 3113.64, 0.0202363/step, 1.96742 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 3919.8983 6644.8225 5428.3258 1256.1675 -39.7668 -1256.7178 0.0000 36722.0830 7141.3731 59816.1856 296.9511 52674.8124 59874.3881 298.5826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 152100 0 0 0 0 0 0 0 0 0 GPRESSURE: 152100 0 0 0 0 0 0 0 0 0 PRESSAVG: 152100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152100 0 0 0 0 0 0 0 0 0 ENERGY: 152100 4006.1366 6510.2475 5449.7535 1251.1551 -41.1121 -1176.8050 0.0000 36688.8733 7167.7220 59855.9709 298.0468 52688.2489 59914.1018 297.3709 PRESSURE: 152200 0 0 0 0 0 0 0 0 0 GPRESSURE: 152200 0 0 0 0 0 0 0 0 0 PRESSAVG: 152200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152200 0 0 0 0 0 0 0 0 0 ENERGY: 152200 3879.8924 6699.5447 5468.6307 1228.0913 -39.9198 -1211.1558 0.0000 36685.9511 7141.9484 59852.9831 296.9750 52711.0346 59923.7838 299.0569 LDB: ============= START OF LOAD BALANCING ============== 3119.86 LDB: ============== END OF LOAD BALANCING =============== 3119.86 LDB: =============== DONE WITH MIGRATION ================ 3119.86 PRESSURE: 152300 0 0 0 0 0 0 0 0 0 GPRESSURE: 152300 0 0 0 0 0 0 0 0 0 PRESSAVG: 152300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152300 0 0 0 0 0 0 0 0 0 ENERGY: 152300 3823.2466 6652.6872 5461.9753 1293.6071 -40.7388 -1250.4937 0.0000 36699.6300 7238.9761 59878.8898 301.0096 52639.9137 59947.0300 298.5254 LDB: ============= START OF LOAD BALANCING ============== 3121.91 LDB: ============== END OF LOAD BALANCING =============== 3121.91 LDB: =============== DONE WITH MIGRATION ================ 3121.92 PRESSURE: 152400 0 0 0 0 0 0 0 0 0 GPRESSURE: 152400 0 0 0 0 0 0 0 0 0 PRESSAVG: 152400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152400 0 0 0 0 0 0 0 0 0 ENERGY: 152400 3875.0653 6677.7886 5454.9077 1256.4644 -40.8184 -1241.9734 0.0000 36706.5818 7149.7453 59837.7612 297.2992 52688.0159 59899.7029 297.7887 PRESSURE: 152500 0 0 0 0 0 0 0 0 0 GPRESSURE: 152500 0 0 0 0 0 0 0 0 0 PRESSAVG: 152500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152500 0 0 0 0 0 0 0 0 0 ENERGY: 152500 3843.6633 6569.9499 5451.6830 1266.3326 -42.1254 -1175.5720 0.0000 36708.2299 7212.9419 59835.1032 299.9271 52622.1613 59897.6423 297.5210 PRESSURE: 152600 0 0 0 0 0 0 0 0 0 GPRESSURE: 152600 0 0 0 0 0 0 0 0 0 PRESSAVG: 152600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152600 0 0 0 0 0 0 0 0 0 ENERGY: 152600 3906.8491 6580.1999 5471.5840 1238.1407 -41.6628 -1169.7244 0.0000 36720.4690 7169.4108 59875.2663 298.1170 52705.8555 59938.4252 297.6861 PRESSURE: 152700 0 0 0 0 0 0 0 0 0 GPRESSURE: 152700 0 0 0 0 0 0 0 0 0 PRESSAVG: 152700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152700 0 0 0 0 0 0 0 0 0 ENERGY: 152700 3907.8983 6645.9418 5446.7299 1222.7111 -42.2660 -1165.2650 0.0000 36694.9162 7198.0079 59908.6742 299.3061 52710.6663 59965.6970 298.0723 PRESSURE: 152800 0 0 0 0 0 0 0 0 0 GPRESSURE: 152800 0 0 0 0 0 0 0 0 0 PRESSAVG: 152800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152800 0 0 0 0 0 0 0 0 0 ENERGY: 152800 3922.1458 6589.4913 5447.3374 1264.5694 -39.5459 -1141.9123 0.0000 36684.8916 7136.0645 59863.0418 296.7304 52726.9773 59922.4456 299.8073 PRESSURE: 152900 0 0 0 0 0 0 0 0 0 GPRESSURE: 152900 0 0 0 0 0 0 0 0 0 PRESSAVG: 152900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152900 0 0 0 0 0 0 0 0 0 ENERGY: 152900 3978.6707 6618.6909 5450.2581 1263.2579 -39.8439 -1236.0637 0.0000 36704.1840 7234.1096 59973.2635 300.8073 52739.1540 60041.7178 299.9661 PRESSURE: 153000 0 0 0 0 0 0 0 0 0 GPRESSURE: 153000 0 0 0 0 0 0 0 0 0 PRESSAVG: 153000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153000 0 0 0 0 0 0 0 0 0 TIMING: 153000 CPU: 3120.65, 0.0202347/step Wall: 3134.04, 0.0203939/step, 1.97708 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 3975.9190 6643.6502 5440.5053 1264.2303 -41.6734 -1204.2573 0.0000 36706.9954 7170.8637 59956.2331 298.1774 52785.3694 60014.0762 300.7034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 153100 0 0 0 0 0 0 0 0 0 GPRESSURE: 153100 0 0 0 0 0 0 0 0 0 PRESSAVG: 153100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153100 0 0 0 0 0 0 0 0 0 ENERGY: 153100 4025.5871 6653.0738 5476.1375 1264.1595 -39.9193 -1261.3573 0.0000 36726.4006 7173.9696 60018.0516 298.3065 52844.0819 60085.1943 301.0957 PRESSURE: 153200 0 0 0 0 0 0 0 0 0 GPRESSURE: 153200 0 0 0 0 0 0 0 0 0 PRESSAVG: 153200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153200 0 0 0 0 0 0 0 0 0 ENERGY: 153200 4010.6792 6595.3272 5461.3346 1230.3226 -42.3255 -1193.5270 0.0000 36748.5939 7136.2271 59946.6321 296.7371 52810.4050 60003.9900 301.6103 PRESSURE: 153300 0 0 0 0 0 0 0 0 0 GPRESSURE: 153300 0 0 0 0 0 0 0 0 0 PRESSAVG: 153300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153300 0 0 0 0 0 0 0 0 0 ENERGY: 153300 3897.8413 6647.2170 5466.5609 1225.4498 -42.2702 -1212.8896 0.0000 36743.1433 7264.4783 59989.5307 302.0701 52725.0525 60055.7715 300.0899 PRESSURE: 153400 0 0 0 0 0 0 0 0 0 GPRESSURE: 153400 0 0 0 0 0 0 0 0 0 PRESSAVG: 153400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153400 0 0 0 0 0 0 0 0 0 ENERGY: 153400 3897.9877 6747.0357 5472.8770 1275.8313 -39.8634 -1197.4968 0.0000 36714.4515 7143.7352 60014.5582 297.0493 52870.8230 60072.4500 301.7051 PRESSURE: 153500 0 0 0 0 0 0 0 0 0 GPRESSURE: 153500 0 0 0 0 0 0 0 0 0 PRESSAVG: 153500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153500 0 0 0 0 0 0 0 0 0 ENERGY: 153500 3979.6765 6661.4038 5423.5374 1235.5775 -42.1373 -1175.7025 0.0000 36685.4956 7153.2920 59921.1429 297.4467 52767.8509 59985.2404 300.8184 PRESSURE: 153600 0 0 0 0 0 0 0 0 0 GPRESSURE: 153600 0 0 0 0 0 0 0 0 0 PRESSAVG: 153600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153600 0 0 0 0 0 0 0 0 0 ENERGY: 153600 3837.1362 6673.2984 5486.5096 1190.9244 -40.8325 -1217.6888 0.0000 36699.5152 7226.2711 59855.1337 300.4813 52628.8626 59927.2092 298.5637 PRESSURE: 153700 0 0 0 0 0 0 0 0 0 GPRESSURE: 153700 0 0 0 0 0 0 0 0 0 PRESSAVG: 153700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153700 0 0 0 0 0 0 0 0 0 ENERGY: 153700 3903.4517 6544.8986 5511.1966 1252.6134 -41.3024 -1160.7912 0.0000 36679.6019 7166.1269 59855.7956 297.9804 52689.6687 59912.0067 298.4274 PRESSURE: 153800 0 0 0 0 0 0 0 0 0 GPRESSURE: 153800 0 0 0 0 0 0 0 0 0 PRESSAVG: 153800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153800 0 0 0 0 0 0 0 0 0 ENERGY: 153800 3923.6237 6587.0367 5511.2930 1282.0515 -41.7603 -1179.7461 0.0000 36656.1318 7196.0286 59934.6589 299.2238 52738.6303 59991.1038 299.1525 PRESSURE: 153900 0 0 0 0 0 0 0 0 0 GPRESSURE: 153900 0 0 0 0 0 0 0 0 0 PRESSAVG: 153900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153900 0 0 0 0 0 0 0 0 0 ENERGY: 153900 3956.8097 6680.1517 5464.9695 1268.1250 -40.7045 -1244.6653 0.0000 36675.1334 7183.4542 59943.2736 298.7009 52759.8194 60005.1666 299.8118 PRESSURE: 154000 0 0 0 0 0 0 0 0 0 GPRESSURE: 154000 0 0 0 0 0 0 0 0 0 PRESSAVG: 154000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154000 0 0 0 0 0 0 0 0 0 TIMING: 154000 CPU: 3140.92, 0.0202711/step Wall: 3154.4, 0.02036/step, 1.96813 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 3973.9680 6620.5173 5545.7181 1220.0532 -40.3241 -1259.9790 0.0000 36701.6796 7087.4710 59849.1042 294.7098 52761.6332 59911.5412 299.6359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 154100 0 0 0 0 0 0 0 0 0 GPRESSURE: 154100 0 0 0 0 0 0 0 0 0 PRESSAVG: 154100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154100 0 0 0 0 0 0 0 0 0 ENERGY: 154100 3984.2744 6657.9560 5440.7433 1247.7501 -40.3450 -1293.3266 0.0000 36708.0687 7139.1707 59844.2915 296.8595 52705.1208 59908.8124 297.6689 PRESSURE: 154200 0 0 0 0 0 0 0 0 0 GPRESSURE: 154200 0 0 0 0 0 0 0 0 0 PRESSAVG: 154200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154200 0 0 0 0 0 0 0 0 0 ENERGY: 154200 3906.5429 6621.9736 5471.1246 1258.7447 -41.0524 -1184.2809 0.0000 36674.7405 7199.0820 59906.8752 299.3508 52707.7932 59969.9439 298.8966 PRESSURE: 154300 0 0 0 0 0 0 0 0 0 GPRESSURE: 154300 0 0 0 0 0 0 0 0 0 PRESSAVG: 154300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154300 0 0 0 0 0 0 0 0 0 ENERGY: 154300 3856.5387 6724.4988 5426.9890 1238.7959 -40.8479 -1283.9312 0.0000 36720.0358 7190.7128 59832.7918 299.0028 52642.0790 59899.0041 298.0514 PRESSURE: 154400 0 0 0 0 0 0 0 0 0 GPRESSURE: 154400 0 0 0 0 0 0 0 0 0 PRESSAVG: 154400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154400 0 0 0 0 0 0 0 0 0 ENERGY: 154400 3972.4885 6634.3117 5446.4795 1243.0958 -42.2416 -1220.3895 0.0000 36694.1648 7127.4521 59855.3613 296.3723 52727.9092 59914.8286 299.3668 PRESSURE: 154500 0 0 0 0 0 0 0 0 0 GPRESSURE: 154500 0 0 0 0 0 0 0 0 0 PRESSAVG: 154500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154500 0 0 0 0 0 0 0 0 0 ENERGY: 154500 3915.9548 6664.4415 5438.1086 1281.2813 -43.1474 -1317.3738 0.0000 36706.4510 7218.3849 59864.1010 300.1534 52645.7161 59929.6039 298.8656 PRESSURE: 154600 0 0 0 0 0 0 0 0 0 GPRESSURE: 154600 0 0 0 0 0 0 0 0 0 PRESSAVG: 154600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154600 0 0 0 0 0 0 0 0 0 ENERGY: 154600 3913.9816 6659.9622 5480.9700 1234.5842 -40.8250 -1267.6510 0.0000 36731.5278 7235.6518 59948.2017 300.8714 52712.5499 60002.7204 299.5670 PRESSURE: 154700 0 0 0 0 0 0 0 0 0 GPRESSURE: 154700 0 0 0 0 0 0 0 0 0 PRESSAVG: 154700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154700 0 0 0 0 0 0 0 0 0 ENERGY: 154700 3955.6460 6522.4986 5459.7840 1252.4759 -43.3076 -1178.5456 0.0000 36718.7753 7286.9487 59974.2753 303.0044 52687.3266 60041.8130 300.1052 PRESSURE: 154800 0 0 0 0 0 0 0 0 0 GPRESSURE: 154800 0 0 0 0 0 0 0 0 0 PRESSAVG: 154800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154800 0 0 0 0 0 0 0 0 0 ENERGY: 154800 3921.9401 6596.5211 5492.0230 1269.1407 -41.2918 -1259.1887 0.0000 36750.9963 7222.1107 59952.2514 300.3083 52730.1408 60023.6257 300.6479 PRESSURE: 154900 0 0 0 0 0 0 0 0 0 GPRESSURE: 154900 0 0 0 0 0 0 0 0 0 PRESSAVG: 154900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154900 0 0 0 0 0 0 0 0 0 ENERGY: 154900 3956.4669 6594.2608 5437.6562 1266.3784 -42.2790 -1232.8997 0.0000 36747.0538 7237.5881 59964.2256 300.9519 52726.6374 60027.8288 299.7896 PRESSURE: 155000 0 0 0 0 0 0 0 0 0 GPRESSURE: 155000 0 0 0 0 0 0 0 0 0 PRESSAVG: 155000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155000 0 0 0 0 0 0 0 0 0 TIMING: 155000 CPU: 3161.16, 0.0202417/step Wall: 3174.71, 0.0203179/step, 1.95842 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 3909.3907 6589.2169 5445.3500 1284.1406 -42.8801 -1219.0102 0.0000 36717.8024 7209.9154 59893.9256 299.8012 52684.0102 59955.2805 300.5796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155100 0 0 0 0 0 0 0 0 0 GPRESSURE: 155100 0 0 0 0 0 0 0 0 0 PRESSAVG: 155100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155100 0 0 0 0 0 0 0 0 0 ENERGY: 155100 3954.7525 6612.4627 5457.4131 1289.1674 -42.1308 -1317.6099 0.0000 36767.3565 7155.9207 59877.3322 297.5560 52721.4115 59936.7612 299.4877 PRESSURE: 155200 0 0 0 0 0 0 0 0 0 GPRESSURE: 155200 0 0 0 0 0 0 0 0 0 PRESSAVG: 155200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155200 0 0 0 0 0 0 0 0 0 ENERGY: 155200 3877.0475 6636.7669 5476.2873 1254.2381 -40.8250 -1234.5587 0.0000 36770.6847 7140.9782 59880.6189 296.9347 52739.6408 59944.1272 297.9830 PRESSURE: 155300 0 0 0 0 0 0 0 0 0 GPRESSURE: 155300 0 0 0 0 0 0 0 0 0 PRESSAVG: 155300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155300 0 0 0 0 0 0 0 0 0 ENERGY: 155300 3966.3259 6603.9161 5475.8839 1279.0659 -41.6416 -1272.2951 0.0000 36765.8880 7057.8902 59835.0333 293.4797 52777.1431 59902.1189 297.8540 PRESSURE: 155400 0 0 0 0 0 0 0 0 0 GPRESSURE: 155400 0 0 0 0 0 0 0 0 0 PRESSAVG: 155400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155400 0 0 0 0 0 0 0 0 0 ENERGY: 155400 3920.5260 6602.4252 5414.9980 1209.7095 -40.8936 -1208.9828 0.0000 36746.5868 7161.5193 59805.8884 297.7888 52644.3691 59865.7869 297.3042 PRESSURE: 155500 0 0 0 0 0 0 0 0 0 GPRESSURE: 155500 0 0 0 0 0 0 0 0 0 PRESSAVG: 155500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155500 0 0 0 0 0 0 0 0 0 ENERGY: 155500 3861.2307 6676.4193 5373.2432 1224.1073 -41.0910 -1238.0505 0.0000 36765.5567 7170.4847 59791.9005 298.1616 52621.4158 59854.1760 296.8957 PRESSURE: 155600 0 0 0 0 0 0 0 0 0 GPRESSURE: 155600 0 0 0 0 0 0 0 0 0 PRESSAVG: 155600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155600 0 0 0 0 0 0 0 0 0 ENERGY: 155600 3857.0459 6597.2594 5425.7756 1256.2425 -39.5906 -1233.8646 0.0000 36730.9570 7171.7229 59765.5480 298.2131 52593.8252 59827.2255 297.4116 PRESSURE: 155700 0 0 0 0 0 0 0 0 0 GPRESSURE: 155700 0 0 0 0 0 0 0 0 0 PRESSAVG: 155700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155700 0 0 0 0 0 0 0 0 0 ENERGY: 155700 3891.7909 6641.1780 5424.6814 1247.6973 -39.3100 -1219.2883 0.0000 36711.8794 7080.5980 59739.2266 294.4240 52658.6286 59799.8590 295.9748 PRESSURE: 155800 0 0 0 0 0 0 0 0 0 GPRESSURE: 155800 0 0 0 0 0 0 0 0 0 PRESSAVG: 155800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155800 0 0 0 0 0 0 0 0 0 ENERGY: 155800 3860.1809 6584.0523 5427.0876 1241.6010 -38.1579 -1176.9220 0.0000 36700.2024 7180.5761 59778.6203 298.5812 52598.0442 59844.2217 296.7483 PRESSURE: 155900 0 0 0 0 0 0 0 0 0 GPRESSURE: 155900 0 0 0 0 0 0 0 0 0 PRESSAVG: 155900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155900 0 0 0 0 0 0 0 0 0 ENERGY: 155900 3874.4849 6532.5872 5474.1677 1305.2120 -39.6608 -1215.8082 0.0000 36704.5846 7176.5983 59812.1658 298.4158 52635.5675 59878.9485 296.9673 PRESSURE: 156000 0 0 0 0 0 0 0 0 0 GPRESSURE: 156000 0 0 0 0 0 0 0 0 0 PRESSAVG: 156000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156000 0 0 0 0 0 0 0 0 0 TIMING: 156000 CPU: 3181.46, 0.0203019/step Wall: 3195.09, 0.0203777/step, 1.95852 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 3950.8314 6646.6787 5457.6871 1240.9434 -40.2447 -1179.0381 0.0000 36695.9958 7082.5633 59855.4169 294.5057 52772.8536 59913.9878 299.0367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156100 0 0 0 0 0 0 0 0 0 GPRESSURE: 156100 0 0 0 0 0 0 0 0 0 PRESSAVG: 156100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156100 0 0 0 0 0 0 0 0 0 ENERGY: 156100 3897.7552 6587.8882 5492.1932 1265.7040 -42.1833 -1191.7324 0.0000 36720.9546 7196.6158 59927.1953 299.2482 52730.5795 59991.5454 299.4587 PRESSURE: 156200 0 0 0 0 0 0 0 0 0 GPRESSURE: 156200 0 0 0 0 0 0 0 0 0 PRESSAVG: 156200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156200 0 0 0 0 0 0 0 0 0 ENERGY: 156200 3901.4695 6588.2255 5446.7988 1285.8343 -40.7861 -1214.3105 0.0000 36772.0744 7209.9932 59949.2990 299.8045 52739.3058 60012.2299 300.2852 LDB: ============= START OF LOAD BALANCING ============== 3201.35 LDB: ============== END OF LOAD BALANCING =============== 3201.35 LDB: =============== DONE WITH MIGRATION ================ 3201.35 PRESSURE: 156300 0 0 0 0 0 0 0 0 0 GPRESSURE: 156300 0 0 0 0 0 0 0 0 0 PRESSAVG: 156300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156300 0 0 0 0 0 0 0 0 0 ENERGY: 156300 3947.6612 6549.6191 5503.5214 1250.3244 -41.8586 -1236.3859 0.0000 36735.7683 7183.9480 59892.5979 298.7215 52708.6499 59956.3039 298.6813 LDB: ============= START OF LOAD BALANCING ============== 3203.4 LDB: ============== END OF LOAD BALANCING =============== 3203.4 LDB: =============== DONE WITH MIGRATION ================ 3203.4 PRESSURE: 156400 0 0 0 0 0 0 0 0 0 GPRESSURE: 156400 0 0 0 0 0 0 0 0 0 PRESSAVG: 156400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156400 0 0 0 0 0 0 0 0 0 ENERGY: 156400 3904.3490 6623.1476 5497.6555 1261.3822 -42.2649 -1256.2315 0.0000 36745.8091 7194.8587 59928.7057 299.1751 52733.8470 59995.9893 299.3033 PRESSURE: 156500 0 0 0 0 0 0 0 0 0 GPRESSURE: 156500 0 0 0 0 0 0 0 0 0 PRESSAVG: 156500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156500 0 0 0 0 0 0 0 0 0 ENERGY: 156500 3943.4847 6585.2555 5489.1539 1257.3409 -40.2540 -1156.0371 0.0000 36735.6629 7188.5435 60003.1504 298.9125 52814.6069 60063.2632 300.0101 PRESSURE: 156600 0 0 0 0 0 0 0 0 0 GPRESSURE: 156600 0 0 0 0 0 0 0 0 0 PRESSAVG: 156600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156600 0 0 0 0 0 0 0 0 0 ENERGY: 156600 3949.8677 6666.7485 5471.5226 1250.4703 -38.8363 -1324.5108 0.0000 36761.8157 7145.1635 59882.2410 297.1087 52737.0776 59945.5724 300.6005 PRESSURE: 156700 0 0 0 0 0 0 0 0 0 GPRESSURE: 156700 0 0 0 0 0 0 0 0 0 PRESSAVG: 156700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156700 0 0 0 0 0 0 0 0 0 ENERGY: 156700 3918.9963 6616.5327 5504.1445 1224.5689 -37.7622 -1261.6779 0.0000 36757.4086 7156.3728 59878.5837 297.5748 52722.2109 59942.4602 298.4296 PRESSURE: 156800 0 0 0 0 0 0 0 0 0 GPRESSURE: 156800 0 0 0 0 0 0 0 0 0 PRESSAVG: 156800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156800 0 0 0 0 0 0 0 0 0 ENERGY: 156800 3919.4504 6647.8177 5493.6560 1243.6709 -39.4014 -1236.9047 0.0000 36732.1420 7135.1186 59895.5495 296.6910 52760.4310 59960.5313 298.2404 PRESSURE: 156900 0 0 0 0 0 0 0 0 0 GPRESSURE: 156900 0 0 0 0 0 0 0 0 0 PRESSAVG: 156900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156900 0 0 0 0 0 0 0 0 0 ENERGY: 156900 3867.6024 6586.2072 5471.1694 1253.4820 -38.1465 -1169.9529 0.0000 36724.7260 7163.0295 59858.1170 297.8516 52695.0875 59928.0940 298.7209 PRESSURE: 157000 0 0 0 0 0 0 0 0 0 GPRESSURE: 157000 0 0 0 0 0 0 0 0 0 PRESSAVG: 157000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157000 0 0 0 0 0 0 0 0 0 TIMING: 157000 CPU: 3201.69, 0.0202217/step Wall: 3215.4, 0.0203098/step, 1.94636 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 3911.4208 6668.5265 5493.1422 1253.7060 -38.7843 -1263.9918 0.0000 36718.3657 7203.1298 59945.5151 299.5191 52742.3853 60012.0002 299.2162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 157100 0 0 0 0 0 0 0 0 0 GPRESSURE: 157100 0 0 0 0 0 0 0 0 0 PRESSAVG: 157100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157100 0 0 0 0 0 0 0 0 0 ENERGY: 157100 3909.8926 6629.0121 5552.1462 1247.5397 -38.7181 -1284.2993 0.0000 36735.1110 7115.6951 59866.3792 295.8834 52750.6841 59927.4835 299.7553 PRESSURE: 157200 0 0 0 0 0 0 0 0 0 GPRESSURE: 157200 0 0 0 0 0 0 0 0 0 PRESSAVG: 157200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157200 0 0 0 0 0 0 0 0 0 ENERGY: 157200 3834.7338 6626.2830 5458.6966 1272.8368 -39.9065 -1260.4966 0.0000 36733.1762 7283.8395 59909.1630 302.8751 52625.3235 59974.2594 298.7706 PRESSURE: 157300 0 0 0 0 0 0 0 0 0 GPRESSURE: 157300 0 0 0 0 0 0 0 0 0 PRESSAVG: 157300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157300 0 0 0 0 0 0 0 0 0 ENERGY: 157300 3933.8080 6630.1934 5499.1432 1263.2449 -39.2299 -1270.9440 0.0000 36751.2628 7167.9497 59935.4282 298.0562 52767.4785 59998.9414 299.9710 PRESSURE: 157400 0 0 0 0 0 0 0 0 0 GPRESSURE: 157400 0 0 0 0 0 0 0 0 0 PRESSAVG: 157400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157400 0 0 0 0 0 0 0 0 0 ENERGY: 157400 3845.5471 6533.0339 5508.1900 1306.6583 -38.3600 -1202.3525 0.0000 36704.8085 7243.0730 59900.5983 301.1800 52657.5253 59965.9186 300.1187 PRESSURE: 157500 0 0 0 0 0 0 0 0 0 GPRESSURE: 157500 0 0 0 0 0 0 0 0 0 PRESSAVG: 157500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157500 0 0 0 0 0 0 0 0 0 ENERGY: 157500 3866.8640 6630.7859 5572.2604 1248.0898 -40.5541 -1257.3158 0.0000 36717.3402 7188.4616 59925.9321 298.9091 52737.4705 59986.2327 300.1143 PRESSURE: 157600 0 0 0 0 0 0 0 0 0 GPRESSURE: 157600 0 0 0 0 0 0 0 0 0 PRESSAVG: 157600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157600 0 0 0 0 0 0 0 0 0 ENERGY: 157600 3979.7238 6619.6876 5498.7758 1216.6614 -40.2017 -1203.1009 0.0000 36707.2389 7200.8667 59979.6515 299.4250 52778.7849 60048.4820 300.4273 PRESSURE: 157700 0 0 0 0 0 0 0 0 0 GPRESSURE: 157700 0 0 0 0 0 0 0 0 0 PRESSAVG: 157700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157700 0 0 0 0 0 0 0 0 0 ENERGY: 157700 3912.3570 6589.6201 5468.8003 1210.6735 -40.3226 -1212.8885 0.0000 36727.9143 7210.6372 59866.7912 299.8312 52656.1541 59934.2866 299.6446 PRESSURE: 157800 0 0 0 0 0 0 0 0 0 GPRESSURE: 157800 0 0 0 0 0 0 0 0 0 PRESSAVG: 157800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157800 0 0 0 0 0 0 0 0 0 ENERGY: 157800 4046.5975 6581.2840 5445.9409 1191.8576 -39.8598 -1223.5670 0.0000 36730.0652 7192.4584 59924.7767 299.0753 52732.3183 59987.8339 298.5801 PRESSURE: 157900 0 0 0 0 0 0 0 0 0 GPRESSURE: 157900 0 0 0 0 0 0 0 0 0 PRESSAVG: 157900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157900 0 0 0 0 0 0 0 0 0 ENERGY: 157900 3846.5444 6718.6691 5425.8503 1226.1278 -40.2499 -1238.9280 0.0000 36697.0101 7258.8159 59893.8398 301.8346 52635.0239 59955.7004 300.7289 PRESSURE: 158000 0 0 0 0 0 0 0 0 0 GPRESSURE: 158000 0 0 0 0 0 0 0 0 0 PRESSAVG: 158000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158000 0 0 0 0 0 0 0 0 0 TIMING: 158000 CPU: 3221.82, 0.0201329/step Wall: 3235.62, 0.0202231/step, 1.93243 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 3934.7235 6641.6667 5464.5987 1250.1247 -40.1905 -1214.0385 0.0000 36689.5771 7178.1631 59904.6249 298.4809 52726.4618 59968.6280 300.0232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 158100 0 0 0 0 0 0 0 0 0 GPRESSURE: 158100 0 0 0 0 0 0 0 0 0 PRESSAVG: 158100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158100 0 0 0 0 0 0 0 0 0 ENERGY: 158100 3924.7207 6672.8559 5450.7746 1259.9809 -42.0772 -1208.0447 0.0000 36709.4542 7178.8024 59946.4667 298.5075 52767.6644 60004.6979 299.5869 PRESSURE: 158200 0 0 0 0 0 0 0 0 0 GPRESSURE: 158200 0 0 0 0 0 0 0 0 0 PRESSAVG: 158200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158200 0 0 0 0 0 0 0 0 0 ENERGY: 158200 3954.5887 6680.2653 5415.2401 1275.8066 -38.2343 -1304.1334 0.0000 36733.6612 7146.1971 59863.3912 297.1517 52717.1941 59922.3940 299.7617 PRESSURE: 158300 0 0 0 0 0 0 0 0 0 GPRESSURE: 158300 0 0 0 0 0 0 0 0 0 PRESSAVG: 158300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158300 0 0 0 0 0 0 0 0 0 ENERGY: 158300 3942.8783 6594.8995 5474.6732 1257.4527 -40.7158 -1322.2660 0.0000 36742.4181 7174.8659 59824.2059 298.3438 52649.3400 59889.8016 298.7450 PRESSURE: 158400 0 0 0 0 0 0 0 0 0 GPRESSURE: 158400 0 0 0 0 0 0 0 0 0 PRESSAVG: 158400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158400 0 0 0 0 0 0 0 0 0 ENERGY: 158400 3896.4926 6653.4824 5476.2272 1248.7885 -40.1744 -1288.3995 0.0000 36731.4879 7175.3377 59853.2423 298.3634 52677.9046 59914.9666 298.1911 PRESSURE: 158500 0 0 0 0 0 0 0 0 0 GPRESSURE: 158500 0 0 0 0 0 0 0 0 0 PRESSAVG: 158500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158500 0 0 0 0 0 0 0 0 0 ENERGY: 158500 3950.0057 6579.0792 5486.4737 1249.3582 -38.7430 -1210.5482 0.0000 36720.6059 7155.6069 59891.8382 297.5430 52736.2313 59952.0070 298.9720 PRESSURE: 158600 0 0 0 0 0 0 0 0 0 GPRESSURE: 158600 0 0 0 0 0 0 0 0 0 PRESSAVG: 158600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158600 0 0 0 0 0 0 0 0 0 ENERGY: 158600 3957.1013 6562.9994 5445.7929 1235.4540 -40.3647 -1204.9704 0.0000 36713.0592 7168.1869 59837.2585 298.0661 52669.0716 59899.7594 299.0732 PRESSURE: 158700 0 0 0 0 0 0 0 0 0 GPRESSURE: 158700 0 0 0 0 0 0 0 0 0 PRESSAVG: 158700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158700 0 0 0 0 0 0 0 0 0 ENERGY: 158700 3903.5284 6610.5461 5467.2739 1249.1788 -40.8195 -1203.6003 0.0000 36700.0873 7087.7963 59773.9910 294.7233 52686.1948 59836.7998 298.1507 PRESSURE: 158800 0 0 0 0 0 0 0 0 0 GPRESSURE: 158800 0 0 0 0 0 0 0 0 0 PRESSAVG: 158800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158800 0 0 0 0 0 0 0 0 0 ENERGY: 158800 3962.8174 6504.2933 5394.8069 1247.5553 -38.0752 -1210.2509 0.0000 36741.8557 7163.6217 59766.6243 297.8763 52603.0026 59829.4375 296.6137 PRESSURE: 158900 0 0 0 0 0 0 0 0 0 GPRESSURE: 158900 0 0 0 0 0 0 0 0 0 PRESSAVG: 158900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158900 0 0 0 0 0 0 0 0 0 ENERGY: 158900 3898.1564 6652.3992 5419.9842 1259.5049 -40.3519 -1275.1550 0.0000 36769.2375 7122.3553 59806.1306 296.1603 52683.7752 59871.5457 295.8951 PRESSURE: 159000 0 0 0 0 0 0 0 0 0 GPRESSURE: 159000 0 0 0 0 0 0 0 0 0 PRESSAVG: 159000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159000 0 0 0 0 0 0 0 0 0 TIMING: 159000 CPU: 3242, 0.0201778/step Wall: 3255.88, 0.0202554/step, 1.92989 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 3957.9586 6645.0029 5417.0301 1303.6932 -41.9704 -1307.1829 0.0000 36768.8139 7064.9818 59808.3272 293.7746 52743.3454 59870.3860 297.1094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 159100 0 0 0 0 0 0 0 0 0 GPRESSURE: 159100 0 0 0 0 0 0 0 0 0 PRESSAVG: 159100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159100 0 0 0 0 0 0 0 0 0 ENERGY: 159100 3922.6187 6642.4565 5456.4653 1255.8915 -40.7214 -1340.9542 0.0000 36721.1484 7106.0168 59722.9217 295.4809 52616.9049 59792.3069 296.9081 PRESSURE: 159200 0 0 0 0 0 0 0 0 0 GPRESSURE: 159200 0 0 0 0 0 0 0 0 0 PRESSAVG: 159200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159200 0 0 0 0 0 0 0 0 0 ENERGY: 159200 3849.7946 6652.6287 5391.0012 1207.9009 -39.4504 -1190.7705 0.0000 36716.2366 7077.8316 59665.1727 294.3089 52587.3411 59724.5929 296.2051 PRESSURE: 159300 0 0 0 0 0 0 0 0 0 GPRESSURE: 159300 0 0 0 0 0 0 0 0 0 PRESSAVG: 159300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159300 0 0 0 0 0 0 0 0 0 ENERGY: 159300 3885.4211 6640.3797 5420.3885 1269.2663 -39.2723 -1220.1067 0.0000 36704.5088 7028.0894 59688.6747 292.2406 52660.5854 59744.6077 295.2457 PRESSURE: 159400 0 0 0 0 0 0 0 0 0 GPRESSURE: 159400 0 0 0 0 0 0 0 0 0 PRESSAVG: 159400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159400 0 0 0 0 0 0 0 0 0 ENERGY: 159400 3837.3870 6620.6497 5444.6947 1242.3403 -39.3929 -1266.9100 0.0000 36705.8012 7106.3695 59650.9397 295.4956 52544.5701 59716.4273 295.2224 PRESSURE: 159500 0 0 0 0 0 0 0 0 0 GPRESSURE: 159500 0 0 0 0 0 0 0 0 0 PRESSAVG: 159500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159500 0 0 0 0 0 0 0 0 0 ENERGY: 159500 3829.6522 6507.4820 5452.9007 1227.6642 -39.0926 -1179.3310 0.0000 36705.8505 7056.3354 59561.4613 293.4151 52505.1259 59623.1173 294.1614 PRESSURE: 159600 0 0 0 0 0 0 0 0 0 GPRESSURE: 159600 0 0 0 0 0 0 0 0 0 PRESSAVG: 159600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159600 0 0 0 0 0 0 0 0 0 ENERGY: 159600 3836.4712 6561.1935 5412.6864 1275.8484 -40.3372 -1235.5875 0.0000 36695.8611 7078.4937 59584.6296 294.3365 52506.1359 59644.7450 293.3834 PRESSURE: 159700 0 0 0 0 0 0 0 0 0 GPRESSURE: 159700 0 0 0 0 0 0 0 0 0 PRESSAVG: 159700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159700 0 0 0 0 0 0 0 0 0 ENERGY: 159700 3857.5859 6638.9236 5444.8634 1240.9251 -39.1805 -1339.4399 0.0000 36728.2480 7041.5301 59573.4557 292.7995 52531.9256 59646.0383 293.3871 PRESSURE: 159800 0 0 0 0 0 0 0 0 0 GPRESSURE: 159800 0 0 0 0 0 0 0 0 0 PRESSAVG: 159800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159800 0 0 0 0 0 0 0 0 0 ENERGY: 159800 3920.5707 6399.1047 5476.7804 1258.0948 -40.0769 -1228.3185 0.0000 36731.2770 7032.3678 59549.7999 292.4185 52517.4321 59620.6491 293.7591 PRESSURE: 159900 0 0 0 0 0 0 0 0 0 GPRESSURE: 159900 0 0 0 0 0 0 0 0 0 PRESSAVG: 159900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159900 0 0 0 0 0 0 0 0 0 ENERGY: 159900 3883.4818 6532.0059 5399.0931 1189.2749 -38.4696 -1201.1891 0.0000 36739.9726 7146.7179 59650.8876 297.1734 52504.1697 59711.4366 292.9509 PRESSURE: 160000 0 0 0 0 0 0 0 0 0 GPRESSURE: 160000 0 0 0 0 0 0 0 0 0 PRESSAVG: 160000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160000 0 0 0 0 0 0 0 0 0 TIMING: 160000 CPU: 3262.06, 0.0200677/step Wall: 3276.02, 0.0201457/step, 1.91384 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 3874.4753 6508.2966 5486.3229 1253.2193 -38.2550 -1268.3268 0.0000 36759.0185 7046.3438 59621.0947 292.9996 52574.7509 59680.8208 293.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160100 0 0 0 0 0 0 0 0 0 GPRESSURE: 160100 0 0 0 0 0 0 0 0 0 PRESSAVG: 160100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160100 0 0 0 0 0 0 0 0 0 ENERGY: 160100 3869.8503 6450.9501 5411.9421 1225.6188 -39.8148 -1189.2585 0.0000 36757.5811 7139.9901 59626.8592 296.8936 52486.8691 59683.0527 293.7944 PRESSURE: 160200 0 0 0 0 0 0 0 0 0 GPRESSURE: 160200 0 0 0 0 0 0 0 0 0 PRESSAVG: 160200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160200 0 0 0 0 0 0 0 0 0 ENERGY: 160200 3900.0363 6623.5332 5445.6637 1219.1866 -38.7801 -1266.0493 0.0000 36707.6724 7137.4336 59728.6964 296.7873 52591.2628 59791.0241 296.4748 LDB: ============= START OF LOAD BALANCING ============== 3282.22 LDB: ============== END OF LOAD BALANCING =============== 3282.22 LDB: =============== DONE WITH MIGRATION ================ 3282.22 PRESSURE: 160300 0 0 0 0 0 0 0 0 0 GPRESSURE: 160300 0 0 0 0 0 0 0 0 0 PRESSAVG: 160300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160300 0 0 0 0 0 0 0 0 0 ENERGY: 160300 3822.0489 6586.5338 5454.8126 1289.5308 -39.6730 -1198.6699 0.0000 36695.3446 7167.6839 59777.6117 298.0452 52609.9277 59841.1646 297.1605 LDB: ============= START OF LOAD BALANCING ============== 3284.26 LDB: ============== END OF LOAD BALANCING =============== 3284.26 LDB: =============== DONE WITH MIGRATION ================ 3284.27 PRESSURE: 160400 0 0 0 0 0 0 0 0 0 GPRESSURE: 160400 0 0 0 0 0 0 0 0 0 PRESSAVG: 160400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160400 0 0 0 0 0 0 0 0 0 ENERGY: 160400 3920.7855 6604.5428 5478.9549 1280.0014 -39.9972 -1233.4311 0.0000 36708.9407 7142.3274 59862.1244 296.9908 52719.7970 59926.9753 297.8383 PRESSURE: 160500 0 0 0 0 0 0 0 0 0 GPRESSURE: 160500 0 0 0 0 0 0 0 0 0 PRESSAVG: 160500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160500 0 0 0 0 0 0 0 0 0 ENERGY: 160500 3841.4573 6613.2880 5458.7728 1285.5223 -38.5093 -1194.7389 0.0000 36702.8421 7159.9973 59828.6315 297.7255 52668.6342 59892.7788 298.0539 PRESSURE: 160600 0 0 0 0 0 0 0 0 0 GPRESSURE: 160600 0 0 0 0 0 0 0 0 0 PRESSAVG: 160600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160600 0 0 0 0 0 0 0 0 0 ENERGY: 160600 3928.7354 6728.5717 5433.2904 1214.8006 -39.4532 -1263.6043 0.0000 36699.7509 7130.4987 59832.5901 296.4989 52702.0914 59893.2852 298.5262 PRESSURE: 160700 0 0 0 0 0 0 0 0 0 GPRESSURE: 160700 0 0 0 0 0 0 0 0 0 PRESSAVG: 160700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160700 0 0 0 0 0 0 0 0 0 ENERGY: 160700 3878.1047 6672.8870 5441.4956 1261.4925 -38.1195 -1220.9880 0.0000 36685.6293 7152.1154 59832.6171 297.3978 52680.5017 59894.9940 297.7159 PRESSURE: 160800 0 0 0 0 0 0 0 0 0 GPRESSURE: 160800 0 0 0 0 0 0 0 0 0 PRESSAVG: 160800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160800 0 0 0 0 0 0 0 0 0 ENERGY: 160800 3891.2080 6667.2462 5463.3481 1263.5885 -38.5807 -1270.5973 0.0000 36673.1817 7221.8167 59871.2112 300.2961 52649.3945 59935.3521 298.0762 PRESSURE: 160900 0 0 0 0 0 0 0 0 0 GPRESSURE: 160900 0 0 0 0 0 0 0 0 0 PRESSAVG: 160900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160900 0 0 0 0 0 0 0 0 0 ENERGY: 160900 3920.7623 6634.4997 5485.8455 1280.7949 -40.6933 -1238.4975 0.0000 36675.4640 7106.6700 59824.8457 295.5081 52718.1757 59887.4159 298.8217 PRESSURE: 161000 0 0 0 0 0 0 0 0 0 GPRESSURE: 161000 0 0 0 0 0 0 0 0 0 PRESSAVG: 161000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161000 0 0 0 0 0 0 0 0 0 TIMING: 161000 CPU: 3282.26, 0.0201996/step Wall: 3296.33, 0.0203023/step, 1.92308 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 3848.3943 6631.6105 5439.9340 1210.9993 -37.8705 -1205.8496 0.0000 36667.1122 7203.0715 59757.4016 299.5166 52554.3301 59818.5769 298.5762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161100 0 0 0 0 0 0 0 0 0 GPRESSURE: 161100 0 0 0 0 0 0 0 0 0 PRESSAVG: 161100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161100 0 0 0 0 0 0 0 0 0 ENERGY: 161100 3851.8528 6567.6332 5464.1707 1264.6275 -37.5105 -1249.2172 0.0000 36656.5002 7153.4351 59671.4918 297.4527 52518.0567 59735.7370 297.0902 PRESSURE: 161200 0 0 0 0 0 0 0 0 0 GPRESSURE: 161200 0 0 0 0 0 0 0 0 0 PRESSAVG: 161200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161200 0 0 0 0 0 0 0 0 0 ENERGY: 161200 3809.8787 6554.7850 5481.0153 1257.3390 -38.4247 -1232.6105 0.0000 36681.4686 7191.9995 59705.4509 299.0563 52513.4514 59769.1589 296.3966 PRESSURE: 161300 0 0 0 0 0 0 0 0 0 GPRESSURE: 161300 0 0 0 0 0 0 0 0 0 PRESSAVG: 161300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161300 0 0 0 0 0 0 0 0 0 ENERGY: 161300 3829.2193 6536.7526 5412.2998 1296.0765 -38.3929 -1181.8344 0.0000 36687.8334 7117.0721 59659.0265 295.9406 52541.9544 59718.3976 296.0567 PRESSURE: 161400 0 0 0 0 0 0 0 0 0 GPRESSURE: 161400 0 0 0 0 0 0 0 0 0 PRESSAVG: 161400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161400 0 0 0 0 0 0 0 0 0 ENERGY: 161400 3871.8675 6504.4416 5475.2930 1267.5926 -37.6702 -1256.4102 0.0000 36703.2120 7157.3975 59685.7238 297.6174 52528.3263 59753.3225 295.2222 PRESSURE: 161500 0 0 0 0 0 0 0 0 0 GPRESSURE: 161500 0 0 0 0 0 0 0 0 0 PRESSAVG: 161500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161500 0 0 0 0 0 0 0 0 0 ENERGY: 161500 3906.2960 6545.5634 5458.8069 1200.5904 -38.0818 -1253.1749 0.0000 36708.7931 7087.9712 59616.7642 294.7306 52528.7931 59681.2656 295.5112 PRESSURE: 161600 0 0 0 0 0 0 0 0 0 GPRESSURE: 161600 0 0 0 0 0 0 0 0 0 PRESSAVG: 161600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161600 0 0 0 0 0 0 0 0 0 ENERGY: 161600 3898.1593 6491.4720 5441.1091 1291.2322 -39.7398 -1293.2944 0.0000 36734.2780 7107.4868 59630.7032 295.5421 52523.2164 59689.3693 294.0036 PRESSURE: 161700 0 0 0 0 0 0 0 0 0 GPRESSURE: 161700 0 0 0 0 0 0 0 0 0 PRESSAVG: 161700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161700 0 0 0 0 0 0 0 0 0 ENERGY: 161700 3860.8570 6539.3163 5480.6985 1260.0256 -40.2562 -1258.1998 0.0000 36725.2897 7098.2308 59665.9621 295.1572 52567.7313 59729.6208 294.2703 PRESSURE: 161800 0 0 0 0 0 0 0 0 0 GPRESSURE: 161800 0 0 0 0 0 0 0 0 0 PRESSAVG: 161800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161800 0 0 0 0 0 0 0 0 0 ENERGY: 161800 3824.3270 6574.9463 5441.9369 1298.6036 -39.3488 -1211.5312 0.0000 36723.5693 7066.2261 59678.7293 293.8264 52612.5032 59743.6345 295.0760 PRESSURE: 161900 0 0 0 0 0 0 0 0 0 GPRESSURE: 161900 0 0 0 0 0 0 0 0 0 PRESSAVG: 161900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161900 0 0 0 0 0 0 0 0 0 ENERGY: 161900 3758.7669 6592.9109 5432.6544 1294.6183 -40.2285 -1250.3804 0.0000 36718.2016 7142.2854 59648.8287 296.9891 52506.5433 59714.7135 295.3400 PRESSURE: 162000 0 0 0 0 0 0 0 0 0 GPRESSURE: 162000 0 0 0 0 0 0 0 0 0 PRESSAVG: 162000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162000 0 0 0 0 0 0 0 0 0 TIMING: 162000 CPU: 3302.57, 0.0203006/step Wall: 3316.7, 0.0203756/step, 1.92436 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 3886.7339 6614.4267 5449.5854 1231.9820 -41.0032 -1258.3185 0.0000 36722.9125 7091.5081 59697.8270 294.8776 52606.3188 59758.2940 295.9060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 162100 0 0 0 0 0 0 0 0 0 GPRESSURE: 162100 0 0 0 0 0 0 0 0 0 PRESSAVG: 162100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162100 0 0 0 0 0 0 0 0 0 ENERGY: 162100 3833.9966 6637.3941 5446.2205 1234.6031 -40.1779 -1249.2923 0.0000 36710.5281 7166.9142 59740.1865 298.0132 52573.2723 59811.7348 295.5303 PRESSURE: 162200 0 0 0 0 0 0 0 0 0 GPRESSURE: 162200 0 0 0 0 0 0 0 0 0 PRESSAVG: 162200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162200 0 0 0 0 0 0 0 0 0 ENERGY: 162200 3832.1483 6586.5517 5453.9712 1235.6854 -40.6249 -1241.5648 0.0000 36715.6407 7154.0210 59695.8285 297.4770 52541.8075 59760.0007 296.0895 PRESSURE: 162300 0 0 0 0 0 0 0 0 0 GPRESSURE: 162300 0 0 0 0 0 0 0 0 0 PRESSAVG: 162300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162300 0 0 0 0 0 0 0 0 0 ENERGY: 162300 3829.7082 6668.7431 5523.6793 1248.6114 -38.3983 -1304.1617 0.0000 36709.1936 7147.0670 59784.4426 297.1879 52637.3757 59848.4020 296.4309 PRESSURE: 162400 0 0 0 0 0 0 0 0 0 GPRESSURE: 162400 0 0 0 0 0 0 0 0 0 PRESSAVG: 162400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162400 0 0 0 0 0 0 0 0 0 ENERGY: 162400 3836.6071 6703.9507 5471.4365 1221.2727 -38.0050 -1264.6485 0.0000 36712.1573 7138.0414 59780.8122 296.8126 52642.7708 59841.7841 297.7158 PRESSURE: 162500 0 0 0 0 0 0 0 0 0 GPRESSURE: 162500 0 0 0 0 0 0 0 0 0 PRESSAVG: 162500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162500 0 0 0 0 0 0 0 0 0 ENERGY: 162500 3837.0854 6522.0071 5437.4920 1254.5958 -39.2746 -1168.3004 0.0000 36739.3379 7174.3971 59757.3404 298.3243 52582.9433 59820.6146 296.8304 PRESSURE: 162600 0 0 0 0 0 0 0 0 0 GPRESSURE: 162600 0 0 0 0 0 0 0 0 0 PRESSAVG: 162600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162600 0 0 0 0 0 0 0 0 0 ENERGY: 162600 3848.7427 6661.6108 5457.8353 1237.1568 -38.8477 -1217.4106 0.0000 36721.0828 7030.8193 59700.9894 292.3541 52670.1701 59756.9421 295.5634 PRESSURE: 162700 0 0 0 0 0 0 0 0 0 GPRESSURE: 162700 0 0 0 0 0 0 0 0 0 PRESSAVG: 162700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162700 0 0 0 0 0 0 0 0 0 ENERGY: 162700 3819.1964 6537.3883 5428.9401 1296.6543 -38.8119 -1191.9819 0.0000 36705.1329 7071.5821 59628.1003 294.0491 52556.5182 59690.8827 294.2768 PRESSURE: 162800 0 0 0 0 0 0 0 0 0 GPRESSURE: 162800 0 0 0 0 0 0 0 0 0 PRESSAVG: 162800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162800 0 0 0 0 0 0 0 0 0 ENERGY: 162800 3864.6906 6599.6340 5425.2617 1220.3235 -41.1925 -1243.2989 0.0000 36707.6136 7113.5133 59646.5454 295.7927 52533.0321 59707.2523 294.9900 PRESSURE: 162900 0 0 0 0 0 0 0 0 0 GPRESSURE: 162900 0 0 0 0 0 0 0 0 0 PRESSAVG: 162900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162900 0 0 0 0 0 0 0 0 0 ENERGY: 162900 3901.1083 6570.8284 5403.8502 1235.7676 -40.8585 -1286.6726 0.0000 36710.9572 7184.5306 59679.5113 298.7457 52494.9806 59743.7202 296.0765 PRESSURE: 163000 0 0 0 0 0 0 0 0 0 GPRESSURE: 163000 0 0 0 0 0 0 0 0 0 PRESSAVG: 163000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163000 0 0 0 0 0 0 0 0 0 TIMING: 163000 CPU: 3322.86, 0.0202962/step Wall: 3337.07, 0.0203712/step, 1.91829 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 3875.6359 6615.5811 5438.3510 1215.8686 -38.7062 -1182.1923 0.0000 36722.9052 7096.7089 59744.1520 295.0939 52647.4432 59800.4366 295.4771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 163100 0 0 0 0 0 0 0 0 0 GPRESSURE: 163100 0 0 0 0 0 0 0 0 0 PRESSAVG: 163100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163100 0 0 0 0 0 0 0 0 0 ENERGY: 163100 3894.7512 6712.2890 5425.2905 1208.0029 -38.8165 -1254.6793 0.0000 36707.1032 7116.6051 59770.5461 295.9212 52653.9410 59831.0987 296.9793 PRESSURE: 163200 0 0 0 0 0 0 0 0 0 GPRESSURE: 163200 0 0 0 0 0 0 0 0 0 PRESSAVG: 163200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163200 0 0 0 0 0 0 0 0 0 ENERGY: 163200 3894.6101 6489.5430 5435.3242 1255.3943 -38.7935 -1177.9193 0.0000 36719.7622 7115.9399 59693.8610 295.8936 52577.9211 59758.9727 296.4907 PRESSURE: 163300 0 0 0 0 0 0 0 0 0 GPRESSURE: 163300 0 0 0 0 0 0 0 0 0 PRESSAVG: 163300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163300 0 0 0 0 0 0 0 0 0 ENERGY: 163300 3914.4486 6547.6998 5456.9920 1275.5541 -37.9781 -1181.9286 0.0000 36713.4493 7116.9932 59805.2303 295.9374 52688.2371 59866.9508 297.7454 PRESSURE: 163400 0 0 0 0 0 0 0 0 0 GPRESSURE: 163400 0 0 0 0 0 0 0 0 0 PRESSAVG: 163400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163400 0 0 0 0 0 0 0 0 0 ENERGY: 163400 3913.5498 6606.2290 5415.2691 1254.1710 -38.2733 -1253.5407 0.0000 36731.9918 7240.9493 59870.3459 301.0917 52629.3966 59931.1614 297.8936 PRESSURE: 163500 0 0 0 0 0 0 0 0 0 GPRESSURE: 163500 0 0 0 0 0 0 0 0 0 PRESSAVG: 163500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163500 0 0 0 0 0 0 0 0 0 ENERGY: 163500 3879.6822 6629.2044 5464.0796 1217.1655 -38.1282 -1163.6686 0.0000 36730.6721 7152.4436 59871.4505 297.4114 52719.0070 59927.1986 299.2738 PRESSURE: 163600 0 0 0 0 0 0 0 0 0 GPRESSURE: 163600 0 0 0 0 0 0 0 0 0 PRESSAVG: 163600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163600 0 0 0 0 0 0 0 0 0 ENERGY: 163600 3868.2742 6560.7664 5469.3867 1290.2682 -40.2256 -1228.2078 0.0000 36730.5342 7181.5981 59832.3944 298.6237 52650.7963 59895.6518 298.9739 PRESSURE: 163700 0 0 0 0 0 0 0 0 0 GPRESSURE: 163700 0 0 0 0 0 0 0 0 0 PRESSAVG: 163700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163700 0 0 0 0 0 0 0 0 0 ENERGY: 163700 3923.4081 6639.2916 5401.5932 1268.0121 -42.1624 -1220.5002 0.0000 36699.5342 7095.8794 59765.0559 295.0594 52669.1765 59832.3600 298.2961 PRESSURE: 163800 0 0 0 0 0 0 0 0 0 GPRESSURE: 163800 0 0 0 0 0 0 0 0 0 PRESSAVG: 163800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163800 0 0 0 0 0 0 0 0 0 ENERGY: 163800 3755.5414 6661.0068 5401.0614 1239.6928 -40.9711 -1183.8025 0.0000 36680.9680 7217.0725 59730.5693 300.0988 52513.4968 59797.5110 296.9471 PRESSURE: 163900 0 0 0 0 0 0 0 0 0 GPRESSURE: 163900 0 0 0 0 0 0 0 0 0 PRESSAVG: 163900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163900 0 0 0 0 0 0 0 0 0 ENERGY: 163900 3932.9564 6632.5322 5458.3574 1208.2182 -39.8085 -1258.7574 0.0000 36692.2141 7170.3766 59796.0890 298.1571 52625.7124 59857.0190 297.9110 PRESSURE: 164000 0 0 0 0 0 0 0 0 0 GPRESSURE: 164000 0 0 0 0 0 0 0 0 0 PRESSAVG: 164000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164000 0 0 0 0 0 0 0 0 0 TIMING: 164000 CPU: 3342.98, 0.0201208/step Wall: 3357.28, 0.0202046/step, 1.89698 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 3950.7457 6547.5475 5456.5224 1266.9729 -38.8636 -1150.9699 0.0000 36681.3460 7142.6029 59855.9039 297.0023 52713.3010 59916.7545 298.6916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 164100 0 0 0 0 0 0 0 0 0 GPRESSURE: 164100 0 0 0 0 0 0 0 0 0 PRESSAVG: 164100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164100 0 0 0 0 0 0 0 0 0 ENERGY: 164100 3920.0467 6674.3660 5484.6245 1228.5012 -39.5744 -1233.0855 0.0000 36720.0155 7123.2610 59878.1550 296.1980 52754.8940 59938.8005 299.9884 PRESSURE: 164200 0 0 0 0 0 0 0 0 0 GPRESSURE: 164200 0 0 0 0 0 0 0 0 0 PRESSAVG: 164200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164200 0 0 0 0 0 0 0 0 0 ENERGY: 164200 3920.1246 6634.1097 5531.1310 1201.9423 -40.6008 -1256.1548 0.0000 36734.9251 7110.1825 59835.6595 295.6542 52725.4771 59893.7310 299.5420 LDB: ============= START OF LOAD BALANCING ============== 3363.47 LDB: ============== END OF LOAD BALANCING =============== 3363.48 LDB: =============== DONE WITH MIGRATION ================ 3363.48 PRESSURE: 164300 0 0 0 0 0 0 0 0 0 GPRESSURE: 164300 0 0 0 0 0 0 0 0 0 PRESSAVG: 164300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164300 0 0 0 0 0 0 0 0 0 ENERGY: 164300 3878.5264 6679.1677 5464.9941 1219.0124 -39.3476 -1280.3122 0.0000 36729.5262 7222.8016 59874.3685 300.3371 52651.5669 59935.1933 298.5429 LDB: ============= START OF LOAD BALANCING ============== 3365.51 LDB: ============== END OF LOAD BALANCING =============== 3365.51 LDB: =============== DONE WITH MIGRATION ================ 3365.51 PRESSURE: 164400 0 0 0 0 0 0 0 0 0 GPRESSURE: 164400 0 0 0 0 0 0 0 0 0 PRESSAVG: 164400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164400 0 0 0 0 0 0 0 0 0 ENERGY: 164400 3835.1272 6701.5978 5458.1144 1247.1358 -38.9839 -1204.0660 0.0000 36693.5679 7185.3185 59877.8116 298.7784 52692.4931 59937.1866 299.2065 PRESSURE: 164500 0 0 0 0 0 0 0 0 0 GPRESSURE: 164500 0 0 0 0 0 0 0 0 0 PRESSAVG: 164500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164500 0 0 0 0 0 0 0 0 0 ENERGY: 164500 3858.2759 6688.9061 5478.7210 1282.1480 -39.9595 -1212.7748 0.0000 36687.7033 7184.5046 59927.5245 298.7446 52743.0199 59988.7465 300.5213 PRESSURE: 164600 0 0 0 0 0 0 0 0 0 GPRESSURE: 164600 0 0 0 0 0 0 0 0 0 PRESSAVG: 164600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164600 0 0 0 0 0 0 0 0 0 ENERGY: 164600 3927.9340 6679.8711 5480.1661 1229.9571 -39.9591 -1237.8481 0.0000 36697.6595 7162.7169 59900.4974 297.8386 52737.7805 59967.1210 299.5900 PRESSURE: 164700 0 0 0 0 0 0 0 0 0 GPRESSURE: 164700 0 0 0 0 0 0 0 0 0 PRESSAVG: 164700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164700 0 0 0 0 0 0 0 0 0 ENERGY: 164700 3926.6485 6602.1613 5466.6993 1188.6805 -37.0948 -1157.3428 0.0000 36679.6514 7212.5095 59881.9127 299.9091 52669.4032 59945.2804 299.7183 PRESSURE: 164800 0 0 0 0 0 0 0 0 0 GPRESSURE: 164800 0 0 0 0 0 0 0 0 0 PRESSAVG: 164800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164800 0 0 0 0 0 0 0 0 0 ENERGY: 164800 3872.1322 6531.0290 5449.4011 1275.7772 -37.4198 -1251.2094 0.0000 36697.5578 7302.4282 59839.6963 303.6481 52537.2681 59913.1838 299.6024 PRESSURE: 164900 0 0 0 0 0 0 0 0 0 GPRESSURE: 164900 0 0 0 0 0 0 0 0 0 PRESSAVG: 164900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164900 0 0 0 0 0 0 0 0 0 ENERGY: 164900 3890.9112 6639.6031 5444.0061 1253.0324 -39.1929 -1253.7699 0.0000 36718.3798 7189.8553 59842.8250 298.9671 52652.9698 59908.6035 299.7959 PRESSURE: 165000 0 0 0 0 0 0 0 0 0 GPRESSURE: 165000 0 0 0 0 0 0 0 0 0 PRESSAVG: 165000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165000 0 0 0 0 0 0 0 0 0 TIMING: 165000 CPU: 3363.15, 0.0201691/step Wall: 3377.54, 0.0202592/step, 1.89649 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 3918.9686 6589.1501 5495.1216 1295.8075 -39.6095 -1212.9144 0.0000 36715.5134 7198.2512 59960.2885 299.3162 52762.0373 60019.3735 299.6163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 165100 0 0 0 0 0 0 0 0 0 GPRESSURE: 165100 0 0 0 0 0 0 0 0 0 PRESSAVG: 165100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165100 0 0 0 0 0 0 0 0 0 ENERGY: 165100 3944.7610 6661.5517 5425.0681 1255.4294 -38.8417 -1226.4450 0.0000 36702.5907 7235.9025 59960.0167 300.8818 52724.1142 60020.4055 300.8496 PRESSURE: 165200 0 0 0 0 0 0 0 0 0 GPRESSURE: 165200 0 0 0 0 0 0 0 0 0 PRESSAVG: 165200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165200 0 0 0 0 0 0 0 0 0 ENERGY: 165200 3871.2989 6622.0517 5474.9710 1247.5298 -38.3634 -1171.9081 0.0000 36699.1416 7177.0864 59881.8080 298.4361 52704.7216 59937.2425 300.3194 PRESSURE: 165300 0 0 0 0 0 0 0 0 0 GPRESSURE: 165300 0 0 0 0 0 0 0 0 0 PRESSAVG: 165300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165300 0 0 0 0 0 0 0 0 0 ENERGY: 165300 3931.0246 6668.1437 5411.2295 1219.9248 -37.2209 -1240.6331 0.0000 36723.0507 7200.6981 59876.2174 299.4180 52675.5193 59940.4448 299.3784 PRESSURE: 165400 0 0 0 0 0 0 0 0 0 GPRESSURE: 165400 0 0 0 0 0 0 0 0 0 PRESSAVG: 165400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165400 0 0 0 0 0 0 0 0 0 ENERGY: 165400 3807.4452 6606.7414 5428.4974 1237.6774 -38.0533 -1197.1166 0.0000 36727.4197 7237.4918 59810.1030 300.9479 52572.6112 59880.9270 299.5737 PRESSURE: 165500 0 0 0 0 0 0 0 0 0 GPRESSURE: 165500 0 0 0 0 0 0 0 0 0 PRESSAVG: 165500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165500 0 0 0 0 0 0 0 0 0 ENERGY: 165500 3838.5627 6667.2153 5434.8924 1255.0221 -39.2692 -1258.4364 0.0000 36717.1422 7251.7611 59866.8901 301.5412 52615.1290 59931.6716 298.4224 PRESSURE: 165600 0 0 0 0 0 0 0 0 0 GPRESSURE: 165600 0 0 0 0 0 0 0 0 0 PRESSAVG: 165600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165600 0 0 0 0 0 0 0 0 0 ENERGY: 165600 3828.0426 6652.4374 5490.4531 1289.6948 -39.4120 -1314.1522 0.0000 36700.6663 7178.4649 59786.1950 298.4935 52607.7301 59853.9267 298.8031 PRESSURE: 165700 0 0 0 0 0 0 0 0 0 GPRESSURE: 165700 0 0 0 0 0 0 0 0 0 PRESSAVG: 165700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165700 0 0 0 0 0 0 0 0 0 ENERGY: 165700 3855.2841 6645.7806 5459.5619 1229.9379 -38.9099 -1194.0124 0.0000 36678.1429 7220.2921 59856.0771 300.2327 52635.7849 59920.9647 298.4373 PRESSURE: 165800 0 0 0 0 0 0 0 0 0 GPRESSURE: 165800 0 0 0 0 0 0 0 0 0 PRESSAVG: 165800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165800 0 0 0 0 0 0 0 0 0 ENERGY: 165800 3902.7449 6655.3167 5455.8205 1263.9884 -39.2208 -1246.8792 0.0000 36709.6284 7060.9601 59762.3590 293.6074 52701.3989 59825.1704 298.6067 PRESSURE: 165900 0 0 0 0 0 0 0 0 0 GPRESSURE: 165900 0 0 0 0 0 0 0 0 0 PRESSAVG: 165900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165900 0 0 0 0 0 0 0 0 0 ENERGY: 165900 3859.5461 6634.5498 5460.6066 1233.7860 -37.4433 -1264.1738 0.0000 36704.8591 7140.9558 59732.6865 296.9338 52591.7307 59798.0467 296.4250 PRESSURE: 166000 0 0 0 0 0 0 0 0 0 GPRESSURE: 166000 0 0 0 0 0 0 0 0 0 PRESSAVG: 166000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166000 0 0 0 0 0 0 0 0 0 TIMING: 166000 CPU: 3383.34, 0.0201909/step Wall: 3397.8, 0.0202664/step, 1.89153 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 3977.1135 6619.3730 5431.8285 1243.0229 -37.7904 -1250.9991 0.0000 36677.7122 7029.4129 59689.6737 292.2956 52660.2607 59748.1449 295.4958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166100 0 0 0 0 0 0 0 0 0 GPRESSURE: 166100 0 0 0 0 0 0 0 0 0 PRESSAVG: 166100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166100 0 0 0 0 0 0 0 0 0 ENERGY: 166100 3894.0782 6596.5956 5466.1543 1284.0536 -37.6113 -1248.0551 0.0000 36672.3977 7100.7138 59728.3267 295.2604 52627.6129 59791.3160 296.3221 PRESSURE: 166200 0 0 0 0 0 0 0 0 0 GPRESSURE: 166200 0 0 0 0 0 0 0 0 0 PRESSAVG: 166200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166200 0 0 0 0 0 0 0 0 0 ENERGY: 166200 3933.3700 6578.6356 5442.0051 1249.5198 -39.2339 -1258.2536 0.0000 36727.3427 7103.3619 59736.7476 295.3705 52633.3857 59799.0042 298.2288 PRESSURE: 166300 0 0 0 0 0 0 0 0 0 GPRESSURE: 166300 0 0 0 0 0 0 0 0 0 PRESSAVG: 166300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166300 0 0 0 0 0 0 0 0 0 ENERGY: 166300 3887.5405 6586.8267 5483.1067 1280.9811 -39.0594 -1235.5903 0.0000 36748.2955 7096.8133 59808.9141 295.0982 52712.1008 59867.2404 298.1902 PRESSURE: 166400 0 0 0 0 0 0 0 0 0 GPRESSURE: 166400 0 0 0 0 0 0 0 0 0 PRESSAVG: 166400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166400 0 0 0 0 0 0 0 0 0 ENERGY: 166400 3859.6611 6564.6230 5467.5897 1288.8612 -41.2287 -1204.2934 0.0000 36739.6588 7148.5792 59823.4509 297.2508 52674.8718 59890.3089 299.4284 PRESSURE: 166500 0 0 0 0 0 0 0 0 0 GPRESSURE: 166500 0 0 0 0 0 0 0 0 0 PRESSAVG: 166500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166500 0 0 0 0 0 0 0 0 0 ENERGY: 166500 3879.5143 6611.4904 5456.4040 1236.7384 -40.0105 -1267.0598 0.0000 36751.5905 7196.8399 59825.5073 299.2575 52628.6674 59885.3872 298.4435 PRESSURE: 166600 0 0 0 0 0 0 0 0 0 GPRESSURE: 166600 0 0 0 0 0 0 0 0 0 PRESSAVG: 166600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166600 0 0 0 0 0 0 0 0 0 ENERGY: 166600 3940.0127 6637.6272 5457.3664 1260.9819 -39.3760 -1216.8643 0.0000 36718.2592 7121.0767 59879.0838 296.1072 52758.0070 59941.4037 298.5289 PRESSURE: 166700 0 0 0 0 0 0 0 0 0 GPRESSURE: 166700 0 0 0 0 0 0 0 0 0 PRESSAVG: 166700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166700 0 0 0 0 0 0 0 0 0 ENERGY: 166700 4023.8676 6546.1174 5485.7497 1248.3299 -39.8201 -1227.4864 0.0000 36715.6809 7223.4025 59975.8415 300.3620 52752.4390 60031.2667 301.1092 PRESSURE: 166800 0 0 0 0 0 0 0 0 0 GPRESSURE: 166800 0 0 0 0 0 0 0 0 0 PRESSAVG: 166800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166800 0 0 0 0 0 0 0 0 0 ENERGY: 166800 3939.0154 6582.2929 5463.1661 1306.3694 -39.5180 -1163.6360 0.0000 36703.6738 7191.0797 59982.4433 299.0180 52791.3636 60042.0255 300.5867 PRESSURE: 166900 0 0 0 0 0 0 0 0 0 GPRESSURE: 166900 0 0 0 0 0 0 0 0 0 PRESSAVG: 166900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166900 0 0 0 0 0 0 0 0 0 ENERGY: 166900 3861.6887 6644.5902 5481.0490 1225.0844 -39.7565 -1211.2944 0.0000 36686.4154 7368.9278 60016.7047 306.4133 52647.7769 60080.8214 302.7885 PRESSURE: 167000 0 0 0 0 0 0 0 0 0 GPRESSURE: 167000 0 0 0 0 0 0 0 0 0 PRESSAVG: 167000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167000 0 0 0 0 0 0 0 0 0 TIMING: 167000 CPU: 3403.47, 0.0201263/step Wall: 3418.01, 0.020202/step, 1.8799 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 3889.2688 6699.7562 5437.1223 1229.2301 -40.1743 -1243.3918 0.0000 36714.4443 7366.2649 60052.5205 306.3025 52686.2556 60122.3076 302.0069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 167100 0 0 0 0 0 0 0 0 0 GPRESSURE: 167100 0 0 0 0 0 0 0 0 0 PRESSAVG: 167100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167100 0 0 0 0 0 0 0 0 0 ENERGY: 167100 3934.7870 6653.3366 5447.3751 1244.4031 -40.2837 -1182.7089 0.0000 36721.7390 7237.2100 60015.8582 300.9362 52778.6483 60082.5504 302.7874 PRESSURE: 167200 0 0 0 0 0 0 0 0 0 GPRESSURE: 167200 0 0 0 0 0 0 0 0 0 PRESSAVG: 167200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167200 0 0 0 0 0 0 0 0 0 ENERGY: 167200 3930.0277 6617.9870 5480.8254 1246.2122 -40.2036 -1230.7082 0.0000 36708.6061 7176.0133 59888.7599 298.3915 52712.7465 59957.8284 301.1376 PRESSURE: 167300 0 0 0 0 0 0 0 0 0 GPRESSURE: 167300 0 0 0 0 0 0 0 0 0 PRESSAVG: 167300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167300 0 0 0 0 0 0 0 0 0 ENERGY: 167300 3964.0841 6565.1425 5421.6214 1202.1171 -39.4868 -1242.2719 0.0000 36731.4227 7187.2325 59789.8616 298.8580 52602.6291 59856.0420 297.3257 PRESSURE: 167400 0 0 0 0 0 0 0 0 0 GPRESSURE: 167400 0 0 0 0 0 0 0 0 0 PRESSAVG: 167400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167400 0 0 0 0 0 0 0 0 0 ENERGY: 167400 3877.3295 6618.5928 5452.1286 1264.1309 -38.4766 -1246.3379 0.0000 36728.3643 7152.3812 59808.1127 297.4089 52655.7315 59873.4405 297.8173 PRESSURE: 167500 0 0 0 0 0 0 0 0 0 GPRESSURE: 167500 0 0 0 0 0 0 0 0 0 PRESSAVG: 167500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167500 0 0 0 0 0 0 0 0 0 ENERGY: 167500 3867.8229 6584.7613 5439.8760 1259.4400 -38.8643 -1294.1623 0.0000 36704.7096 7206.1296 59729.7129 299.6438 52523.5833 59792.3476 297.5227 PRESSURE: 167600 0 0 0 0 0 0 0 0 0 GPRESSURE: 167600 0 0 0 0 0 0 0 0 0 PRESSAVG: 167600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167600 0 0 0 0 0 0 0 0 0 ENERGY: 167600 3876.1556 6650.8922 5408.0563 1235.4297 -39.4519 -1124.7317 0.0000 36727.8754 7126.0827 59860.3082 296.3153 52734.2255 59922.1201 298.4075 PRESSURE: 167700 0 0 0 0 0 0 0 0 0 GPRESSURE: 167700 0 0 0 0 0 0 0 0 0 PRESSAVG: 167700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167700 0 0 0 0 0 0 0 0 0 ENERGY: 167700 3912.1337 6631.3318 5455.2519 1245.1791 -39.4617 -1180.0021 0.0000 36722.3779 7136.6515 59883.4622 296.7548 52746.8107 59947.3816 299.5165 PRESSURE: 167800 0 0 0 0 0 0 0 0 0 GPRESSURE: 167800 0 0 0 0 0 0 0 0 0 PRESSAVG: 167800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167800 0 0 0 0 0 0 0 0 0 ENERGY: 167800 3900.4564 6624.7307 5378.6026 1257.5440 -38.3667 -1244.3486 0.0000 36742.8827 7158.4664 59779.9675 297.6619 52621.5011 59838.2762 298.9877 PRESSURE: 167900 0 0 0 0 0 0 0 0 0 GPRESSURE: 167900 0 0 0 0 0 0 0 0 0 PRESSAVG: 167900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167900 0 0 0 0 0 0 0 0 0 ENERGY: 167900 3803.5524 6526.7304 5476.8127 1294.6610 -39.5422 -1181.9284 0.0000 36716.2879 7091.0259 59687.5996 294.8576 52596.5738 59748.4412 296.1430 PRESSURE: 168000 0 0 0 0 0 0 0 0 0 GPRESSURE: 168000 0 0 0 0 0 0 0 0 0 PRESSAVG: 168000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168000 0 0 0 0 0 0 0 0 0 TIMING: 168000 CPU: 3424.28, 0.0208153/step Wall: 3438.93, 0.0209202/step, 1.94093 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 3835.1126 6516.4170 5436.3192 1253.3027 -38.4875 -1228.4074 0.0000 36714.1245 7162.7936 59651.1745 297.8418 52488.3810 59721.1260 295.7738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 168100 0 0 0 0 0 0 0 0 0 GPRESSURE: 168100 0 0 0 0 0 0 0 0 0 PRESSAVG: 168100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168100 0 0 0 0 0 0 0 0 0 ENERGY: 168100 3871.4448 6623.9471 5451.0503 1265.4848 -39.4545 -1251.3237 0.0000 36715.6618 7073.7198 59710.5305 294.1380 52636.8107 59771.2082 295.9289 PRESSURE: 168200 0 0 0 0 0 0 0 0 0 GPRESSURE: 168200 0 0 0 0 0 0 0 0 0 PRESSAVG: 168200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168200 0 0 0 0 0 0 0 0 0 ENERGY: 168200 3909.7479 6602.2215 5416.4331 1250.7642 -39.1536 -1240.4114 0.0000 36715.9613 7165.1480 59780.7110 297.9397 52615.5630 59839.2465 297.5194 LDB: ============= START OF LOAD BALANCING ============== 3445.13 LDB: ============== END OF LOAD BALANCING =============== 3445.13 LDB: =============== DONE WITH MIGRATION ================ 3445.13 PRESSURE: 168300 0 0 0 0 0 0 0 0 0 GPRESSURE: 168300 0 0 0 0 0 0 0 0 0 PRESSAVG: 168300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168300 0 0 0 0 0 0 0 0 0 ENERGY: 168300 3841.3904 6676.0225 5434.1020 1240.0133 -39.6932 -1232.6047 0.0000 36729.5957 7124.5639 59773.3898 296.2522 52648.8260 59838.7362 297.9840 LDB: ============= START OF LOAD BALANCING ============== 3447.15 LDB: ============== END OF LOAD BALANCING =============== 3447.15 LDB: =============== DONE WITH MIGRATION ================ 3447.15 PRESSURE: 168400 0 0 0 0 0 0 0 0 0 GPRESSURE: 168400 0 0 0 0 0 0 0 0 0 PRESSAVG: 168400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168400 0 0 0 0 0 0 0 0 0 ENERGY: 168400 3907.7492 6570.6147 5463.4597 1256.5318 -40.3763 -1240.8722 0.0000 36718.3820 7195.3555 59830.8443 299.1958 52635.4888 59901.8909 298.2744 PRESSURE: 168500 0 0 0 0 0 0 0 0 0 GPRESSURE: 168500 0 0 0 0 0 0 0 0 0 PRESSAVG: 168500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168500 0 0 0 0 0 0 0 0 0 ENERGY: 168500 3861.1080 6599.1015 5480.8376 1263.1863 -39.6184 -1213.8696 0.0000 36683.4631 7123.2299 59757.4385 296.1967 52634.2086 59823.0531 296.8852 PRESSURE: 168600 0 0 0 0 0 0 0 0 0 GPRESSURE: 168600 0 0 0 0 0 0 0 0 0 PRESSAVG: 168600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168600 0 0 0 0 0 0 0 0 0 ENERGY: 168600 3809.2177 6651.5266 5492.7989 1218.4510 -39.8191 -1202.7520 0.0000 36666.3051 7153.5717 59749.2998 297.4584 52595.7281 59811.5861 297.6754 PRESSURE: 168700 0 0 0 0 0 0 0 0 0 GPRESSURE: 168700 0 0 0 0 0 0 0 0 0 PRESSAVG: 168700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168700 0 0 0 0 0 0 0 0 0 ENERGY: 168700 3916.1545 6696.0004 5457.1493 1211.0203 -39.2795 -1211.4934 0.0000 36670.9320 7045.4454 59745.9289 292.9623 52700.4835 59810.4805 296.5946 PRESSURE: 168800 0 0 0 0 0 0 0 0 0 GPRESSURE: 168800 0 0 0 0 0 0 0 0 0 PRESSAVG: 168800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168800 0 0 0 0 0 0 0 0 0 ENERGY: 168800 3912.1636 6625.5448 5444.9223 1245.5108 -39.9572 -1176.6293 0.0000 36677.6452 7169.5302 59858.7303 298.1219 52689.2001 59918.8437 298.0865 PRESSURE: 168900 0 0 0 0 0 0 0 0 0 GPRESSURE: 168900 0 0 0 0 0 0 0 0 0 PRESSAVG: 168900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168900 0 0 0 0 0 0 0 0 0 ENERGY: 168900 3872.5668 6730.9470 5434.6357 1226.5401 -38.8838 -1233.2482 0.0000 36691.3331 7185.1647 59869.0555 298.7721 52683.8908 59933.0618 300.2393 PRESSURE: 169000 0 0 0 0 0 0 0 0 0 GPRESSURE: 169000 0 0 0 0 0 0 0 0 0 PRESSAVG: 169000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169000 0 0 0 0 0 0 0 0 0 TIMING: 169000 CPU: 3444.39, 0.020104/step Wall: 3459.11, 0.0201801/step, 1.86666 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 3950.2701 6616.7461 5412.5209 1242.8317 -39.0132 -1248.5784 0.0000 36715.4597 7120.3146 59770.5515 296.0755 52650.2369 59835.3203 299.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 169100 0 0 0 0 0 0 0 0 0 GPRESSURE: 169100 0 0 0 0 0 0 0 0 0 PRESSAVG: 169100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169100 0 0 0 0 0 0 0 0 0 ENERGY: 169100 3940.1768 6556.3263 5416.2470 1278.0396 -38.7091 -1232.9652 0.0000 36697.5377 7211.9430 59828.5961 299.8855 52616.6531 59894.6793 298.0329 PRESSURE: 169200 0 0 0 0 0 0 0 0 0 GPRESSURE: 169200 0 0 0 0 0 0 0 0 0 PRESSAVG: 169200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169200 0 0 0 0 0 0 0 0 0 ENERGY: 169200 3956.1863 6508.3930 5472.6265 1237.7765 -39.2345 -1169.0568 0.0000 36718.5289 7176.8403 59862.0602 298.4259 52685.2199 59920.7961 299.1926 PRESSURE: 169300 0 0 0 0 0 0 0 0 0 GPRESSURE: 169300 0 0 0 0 0 0 0 0 0 PRESSAVG: 169300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169300 0 0 0 0 0 0 0 0 0 ENERGY: 169300 3954.9156 6589.3150 5463.3827 1241.9555 -38.6034 -1217.3704 0.0000 36723.4818 7077.8681 59794.9448 294.3105 52717.0767 59859.3301 298.9693 PRESSURE: 169400 0 0 0 0 0 0 0 0 0 GPRESSURE: 169400 0 0 0 0 0 0 0 0 0 PRESSAVG: 169400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169400 0 0 0 0 0 0 0 0 0 ENERGY: 169400 3869.8744 6644.8871 5482.1464 1238.4963 -39.4217 -1264.5772 0.0000 36727.7728 7128.2905 59787.4686 296.4071 52659.1781 59852.8374 298.5315 PRESSURE: 169500 0 0 0 0 0 0 0 0 0 GPRESSURE: 169500 0 0 0 0 0 0 0 0 0 PRESSAVG: 169500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169500 0 0 0 0 0 0 0 0 0 ENERGY: 169500 3874.1256 6606.1317 5427.9039 1232.4653 -38.2865 -1197.7996 0.0000 36718.9071 7259.1838 59882.6314 301.8499 52623.4476 59947.2483 298.9021 PRESSURE: 169600 0 0 0 0 0 0 0 0 0 GPRESSURE: 169600 0 0 0 0 0 0 0 0 0 PRESSAVG: 169600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169600 0 0 0 0 0 0 0 0 0 ENERGY: 169600 3908.6614 6662.5509 5417.6489 1267.7033 -39.2650 -1203.6532 0.0000 36694.8207 7094.6245 59803.0914 295.0072 52708.4670 59868.9002 298.4173 PRESSURE: 169700 0 0 0 0 0 0 0 0 0 GPRESSURE: 169700 0 0 0 0 0 0 0 0 0 PRESSAVG: 169700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169700 0 0 0 0 0 0 0 0 0 ENERGY: 169700 3932.2744 6633.1689 5443.6976 1265.4202 -39.2694 -1261.1806 0.0000 36695.4603 7170.7590 59840.3305 298.1730 52669.5715 59899.5434 298.7560 PRESSURE: 169800 0 0 0 0 0 0 0 0 0 GPRESSURE: 169800 0 0 0 0 0 0 0 0 0 PRESSAVG: 169800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169800 0 0 0 0 0 0 0 0 0 ENERGY: 169800 3941.2864 6506.0603 5413.3731 1274.2959 -39.6045 -1256.5182 0.0000 36692.6811 7242.0041 59773.5783 301.1355 52531.5742 59842.7385 298.2334 PRESSURE: 169900 0 0 0 0 0 0 0 0 0 GPRESSURE: 169900 0 0 0 0 0 0 0 0 0 PRESSAVG: 169900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169900 0 0 0 0 0 0 0 0 0 ENERGY: 169900 3903.2535 6598.8846 5453.0186 1258.3522 -41.6437 -1200.6043 0.0000 36690.0807 7073.3002 59734.6420 294.1205 52661.3418 59787.7867 297.7281 PRESSURE: 170000 0 0 0 0 0 0 0 0 0 GPRESSURE: 170000 0 0 0 0 0 0 0 0 0 PRESSAVG: 170000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170000 0 0 0 0 0 0 0 0 0 TIMING: 170000 CPU: 3464.55, 0.0201647/step Wall: 3479.34, 0.0202364/step, 1.86624 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 3933.1517 6617.2026 5404.4260 1257.5320 -41.7371 -1198.7898 0.0000 36699.6039 7129.4434 59800.8326 296.4551 52671.3892 59859.4993 297.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170100 0 0 0 0 0 0 0 0 0 GPRESSURE: 170100 0 0 0 0 0 0 0 0 0 PRESSAVG: 170100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170100 0 0 0 0 0 0 0 0 0 ENERGY: 170100 3943.8115 6719.1314 5419.3696 1195.5876 -41.2112 -1230.4349 0.0000 36702.1264 7157.2324 59865.6128 297.6106 52708.3804 59925.9909 297.8543 PRESSURE: 170200 0 0 0 0 0 0 0 0 0 GPRESSURE: 170200 0 0 0 0 0 0 0 0 0 PRESSAVG: 170200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170200 0 0 0 0 0 0 0 0 0 ENERGY: 170200 3947.2586 6643.4985 5433.2917 1242.7264 -41.2578 -1230.8339 0.0000 36675.5048 7226.5583 59896.7466 300.4933 52670.1883 59961.0883 300.4984 PRESSURE: 170300 0 0 0 0 0 0 0 0 0 GPRESSURE: 170300 0 0 0 0 0 0 0 0 0 PRESSAVG: 170300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170300 0 0 0 0 0 0 0 0 0 ENERGY: 170300 3928.0368 6608.0438 5437.0251 1252.0851 -40.7780 -1210.2581 0.0000 36697.3491 7167.6318 59839.1355 298.0430 52671.5037 59903.9370 299.4995 PRESSURE: 170400 0 0 0 0 0 0 0 0 0 GPRESSURE: 170400 0 0 0 0 0 0 0 0 0 PRESSAVG: 170400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170400 0 0 0 0 0 0 0 0 0 ENERGY: 170400 3962.8291 6650.1560 5425.7458 1235.9177 -42.7572 -1236.7024 0.0000 36681.6657 7129.6508 59806.5055 296.4637 52676.8547 59871.3587 298.1461 PRESSURE: 170500 0 0 0 0 0 0 0 0 0 GPRESSURE: 170500 0 0 0 0 0 0 0 0 0 PRESSAVG: 170500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170500 0 0 0 0 0 0 0 0 0 ENERGY: 170500 3854.5132 6620.1891 5444.5200 1270.4895 -44.9162 -1178.9562 0.0000 36681.0650 7143.6654 59790.5698 297.0464 52646.9044 59853.1402 298.3580 PRESSURE: 170600 0 0 0 0 0 0 0 0 0 GPRESSURE: 170600 0 0 0 0 0 0 0 0 0 PRESSAVG: 170600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170600 0 0 0 0 0 0 0 0 0 ENERGY: 170600 3943.3252 6609.6121 5492.4448 1229.9502 -41.6132 -1206.1199 0.0000 36665.0862 7093.2193 59785.9048 294.9488 52692.6855 59845.0064 297.7287 PRESSURE: 170700 0 0 0 0 0 0 0 0 0 GPRESSURE: 170700 0 0 0 0 0 0 0 0 0 PRESSAVG: 170700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170700 0 0 0 0 0 0 0 0 0 ENERGY: 170700 3973.6843 6547.5470 5452.1924 1268.4259 -40.8172 -1306.1334 0.0000 36698.0215 7189.3783 59782.2988 298.9473 52592.9205 59843.3762 298.5732 PRESSURE: 170800 0 0 0 0 0 0 0 0 0 GPRESSURE: 170800 0 0 0 0 0 0 0 0 0 PRESSAVG: 170800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170800 0 0 0 0 0 0 0 0 0 ENERGY: 170800 3904.2527 6638.9127 5436.9849 1263.5951 -42.9336 -1236.8001 0.0000 36691.9752 7145.5800 59801.5669 297.1260 52655.9868 59865.1597 297.9083 PRESSURE: 170900 0 0 0 0 0 0 0 0 0 GPRESSURE: 170900 0 0 0 0 0 0 0 0 0 PRESSAVG: 170900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170900 0 0 0 0 0 0 0 0 0 ENERGY: 170900 3876.2902 6635.1485 5434.2517 1300.5662 -41.8135 -1230.2798 0.0000 36665.0154 7073.5615 59712.7400 294.1314 52639.1785 59771.1354 297.2901 PRESSURE: 171000 0 0 0 0 0 0 0 0 0 GPRESSURE: 171000 0 0 0 0 0 0 0 0 0 PRESSAVG: 171000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171000 0 0 0 0 0 0 0 0 0 TIMING: 171000 CPU: 3484.71, 0.0201583/step Wall: 3499.57, 0.0202323/step, 1.86025 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 3916.6303 6588.5699 5502.6075 1255.3642 -41.7595 -1265.3334 0.0000 36670.8679 7118.2631 59745.2099 295.9902 52626.9469 59816.1879 296.9860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171100 0 0 0 0 0 0 0 0 0 GPRESSURE: 171100 0 0 0 0 0 0 0 0 0 PRESSAVG: 171100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171100 0 0 0 0 0 0 0 0 0 ENERGY: 171100 3880.3208 6567.1449 5466.0266 1302.7407 -42.4661 -1208.2992 0.0000 36624.0894 7044.8055 59634.3627 292.9357 52589.5572 59693.4878 296.3433 PRESSURE: 171200 0 0 0 0 0 0 0 0 0 GPRESSURE: 171200 0 0 0 0 0 0 0 0 0 PRESSAVG: 171200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171200 0 0 0 0 0 0 0 0 0 ENERGY: 171200 3762.0706 6551.9019 5447.1523 1257.8632 -41.8669 -1161.3093 0.0000 36625.2618 7188.6548 59629.7284 298.9172 52441.0736 59690.3770 294.9451 PRESSURE: 171300 0 0 0 0 0 0 0 0 0 GPRESSURE: 171300 0 0 0 0 0 0 0 0 0 PRESSAVG: 171300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171300 0 0 0 0 0 0 0 0 0 ENERGY: 171300 3875.8404 6635.9799 5409.6165 1257.5448 -40.8218 -1246.0022 0.0000 36659.5953 7135.9962 59687.7492 296.7275 52551.7530 59753.5557 296.3194 PRESSURE: 171400 0 0 0 0 0 0 0 0 0 GPRESSURE: 171400 0 0 0 0 0 0 0 0 0 PRESSAVG: 171400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171400 0 0 0 0 0 0 0 0 0 ENERGY: 171400 3874.6779 6608.4901 5447.4060 1219.3052 -39.2707 -1175.0954 0.0000 36672.0569 7051.9524 59659.5222 293.2328 52607.5698 59716.7969 296.1325 PRESSURE: 171500 0 0 0 0 0 0 0 0 0 GPRESSURE: 171500 0 0 0 0 0 0 0 0 0 PRESSAVG: 171500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171500 0 0 0 0 0 0 0 0 0 ENERGY: 171500 3845.7887 6606.6723 5412.6967 1241.0198 -41.2333 -1205.6611 0.0000 36675.5667 7157.7218 59692.5716 297.6309 52534.8498 59755.1537 295.6957 PRESSURE: 171600 0 0 0 0 0 0 0 0 0 GPRESSURE: 171600 0 0 0 0 0 0 0 0 0 PRESSAVG: 171600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171600 0 0 0 0 0 0 0 0 0 ENERGY: 171600 3887.9162 6674.9423 5407.0454 1231.9731 -41.5140 -1309.9281 0.0000 36669.9858 7115.9695 59636.3903 295.8948 52520.4208 59701.3022 296.2904 PRESSURE: 171700 0 0 0 0 0 0 0 0 0 GPRESSURE: 171700 0 0 0 0 0 0 0 0 0 PRESSAVG: 171700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171700 0 0 0 0 0 0 0 0 0 ENERGY: 171700 3919.3412 6667.2595 5440.7452 1236.8929 -38.9771 -1268.7106 0.0000 36678.3121 7043.1413 59678.0046 292.8665 52634.8632 59744.0803 295.4933 PRESSURE: 171800 0 0 0 0 0 0 0 0 0 GPRESSURE: 171800 0 0 0 0 0 0 0 0 0 PRESSAVG: 171800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171800 0 0 0 0 0 0 0 0 0 ENERGY: 171800 3830.8421 6658.8519 5376.0351 1246.1220 -39.6697 -1213.1915 0.0000 36684.4992 7103.0004 59646.4895 295.3555 52543.4890 59705.0744 295.3171 PRESSURE: 171900 0 0 0 0 0 0 0 0 0 GPRESSURE: 171900 0 0 0 0 0 0 0 0 0 PRESSAVG: 171900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171900 0 0 0 0 0 0 0 0 0 ENERGY: 171900 3869.5628 6628.9203 5406.8028 1235.9135 -39.9606 -1190.4538 0.0000 36662.1095 7154.0756 59726.9701 297.4793 52572.8945 59785.5808 295.5883 PRESSURE: 172000 0 0 0 0 0 0 0 0 0 GPRESSURE: 172000 0 0 0 0 0 0 0 0 0 PRESSAVG: 172000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172000 0 0 0 0 0 0 0 0 0 TIMING: 172000 CPU: 3505.52, 0.0208083/step Wall: 3520.48, 0.0209093/step, 1.91668 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 3943.1355 6620.8808 5407.2089 1223.5507 -41.4053 -1227.5190 0.0000 36691.8376 7137.5390 59755.2281 296.7917 52617.6891 59814.8412 297.5578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 172100 0 0 0 0 0 0 0 0 0 GPRESSURE: 172100 0 0 0 0 0 0 0 0 0 PRESSAVG: 172100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172100 0 0 0 0 0 0 0 0 0 ENERGY: 172100 3907.2430 6625.8509 5426.0912 1247.4515 -43.1345 -1275.2405 0.0000 36707.9168 7164.5593 59760.7377 297.9152 52596.1784 59826.3254 297.6088 PRESSURE: 172200 0 0 0 0 0 0 0 0 0 GPRESSURE: 172200 0 0 0 0 0 0 0 0 0 PRESSAVG: 172200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172200 0 0 0 0 0 0 0 0 0 ENERGY: 172200 3821.5076 6594.7223 5448.5999 1283.0414 -41.9614 -1171.9556 0.0000 36691.8423 7138.6068 59764.4033 296.8361 52625.7966 59824.2382 298.7306 LDB: ============= START OF LOAD BALANCING ============== 3527.1 LDB: ============== END OF LOAD BALANCING =============== 3527.1 LDB: =============== DONE WITH MIGRATION ================ 3527.1 PRESSURE: 172300 0 0 0 0 0 0 0 0 0 GPRESSURE: 172300 0 0 0 0 0 0 0 0 0 PRESSAVG: 172300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172300 0 0 0 0 0 0 0 0 0 ENERGY: 172300 3866.4768 6614.3825 5389.5304 1236.4940 -41.8935 -1187.0703 0.0000 36697.8620 7160.6464 59736.4283 297.7525 52575.7819 59798.9080 297.8604 LDB: ============= START OF LOAD BALANCING ============== 3529.25 LDB: ============== END OF LOAD BALANCING =============== 3529.25 LDB: =============== DONE WITH MIGRATION ================ 3529.25 PRESSURE: 172400 0 0 0 0 0 0 0 0 0 GPRESSURE: 172400 0 0 0 0 0 0 0 0 0 PRESSAVG: 172400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172400 0 0 0 0 0 0 0 0 0 ENERGY: 172400 3902.6723 6553.1878 5434.1844 1251.1591 -42.0396 -1195.2255 0.0000 36705.0998 7114.2026 59723.2409 295.8213 52609.0383 59788.1027 296.9862 PRESSURE: 172500 0 0 0 0 0 0 0 0 0 GPRESSURE: 172500 0 0 0 0 0 0 0 0 0 PRESSAVG: 172500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172500 0 0 0 0 0 0 0 0 0 ENERGY: 172500 3922.8418 6559.5180 5444.7986 1260.0225 -42.4284 -1281.5351 0.0000 36677.3962 7143.0664 59683.6801 297.0215 52540.6137 59746.6122 297.0914 PRESSURE: 172600 0 0 0 0 0 0 0 0 0 GPRESSURE: 172600 0 0 0 0 0 0 0 0 0 PRESSAVG: 172600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172600 0 0 0 0 0 0 0 0 0 ENERGY: 172600 3795.6087 6587.0827 5434.6925 1234.0962 -44.1780 -1183.1972 0.0000 36675.4152 7171.6050 59671.1251 298.2082 52499.5201 59735.0122 296.9747 PRESSURE: 172700 0 0 0 0 0 0 0 0 0 GPRESSURE: 172700 0 0 0 0 0 0 0 0 0 PRESSAVG: 172700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172700 0 0 0 0 0 0 0 0 0 ENERGY: 172700 3922.4632 6609.9012 5403.4353 1254.0157 -44.3612 -1257.8090 0.0000 36703.5036 7090.4766 59681.6254 294.8347 52591.1488 59740.8063 294.9584 PRESSURE: 172800 0 0 0 0 0 0 0 0 0 GPRESSURE: 172800 0 0 0 0 0 0 0 0 0 PRESSAVG: 172800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172800 0 0 0 0 0 0 0 0 0 ENERGY: 172800 3863.9063 6590.9782 5431.7382 1265.0882 -44.5467 -1196.7684 0.0000 36703.9658 7085.6668 59700.0285 294.6348 52614.3617 59760.2886 295.4538 PRESSURE: 172900 0 0 0 0 0 0 0 0 0 GPRESSURE: 172900 0 0 0 0 0 0 0 0 0 PRESSAVG: 172900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172900 0 0 0 0 0 0 0 0 0 ENERGY: 172900 3954.7782 6611.8436 5415.1146 1223.1100 -43.1833 -1222.1849 0.0000 36685.0250 7124.6428 59749.1460 296.2554 52624.5031 59811.0689 296.4534 PRESSURE: 173000 0 0 0 0 0 0 0 0 0 GPRESSURE: 173000 0 0 0 0 0 0 0 0 0 PRESSAVG: 173000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173000 0 0 0 0 0 0 0 0 0 TIMING: 173000 CPU: 3527.03, 0.0215124/step Wall: 3542.08, 0.0215924/step, 1.97331 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 3876.4696 6558.4075 5454.2269 1251.6350 -41.6687 -1201.8980 0.0000 36671.8576 7241.7543 59810.7842 301.1251 52569.0300 59870.7200 297.6814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 173100 0 0 0 0 0 0 0 0 0 GPRESSURE: 173100 0 0 0 0 0 0 0 0 0 PRESSAVG: 173100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173100 0 0 0 0 0 0 0 0 0 ENERGY: 173100 3937.1613 6623.8798 5399.2538 1244.0928 -43.2709 -1233.0634 0.0000 36681.9628 7218.7019 59828.7181 300.1666 52610.0161 59886.5259 298.7338 PRESSURE: 173200 0 0 0 0 0 0 0 0 0 GPRESSURE: 173200 0 0 0 0 0 0 0 0 0 PRESSAVG: 173200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173200 0 0 0 0 0 0 0 0 0 ENERGY: 173200 3909.5288 6597.4513 5425.1368 1283.7144 -41.4450 -1245.8781 0.0000 36691.9731 7179.7292 59800.2106 298.5460 52620.4814 59861.2633 297.7580 PRESSURE: 173300 0 0 0 0 0 0 0 0 0 GPRESSURE: 173300 0 0 0 0 0 0 0 0 0 PRESSAVG: 173300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173300 0 0 0 0 0 0 0 0 0 ENERGY: 173300 3872.2784 6569.1937 5447.0682 1244.3258 -40.7572 -1176.6853 0.0000 36673.7277 7175.8613 59765.0126 298.3852 52589.1513 59826.7500 296.6398 PRESSURE: 173400 0 0 0 0 0 0 0 0 0 GPRESSURE: 173400 0 0 0 0 0 0 0 0 0 PRESSAVG: 173400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173400 0 0 0 0 0 0 0 0 0 ENERGY: 173400 3960.5354 6670.1780 5369.3405 1216.6092 -40.4965 -1200.3024 0.0000 36672.8229 7182.8533 59831.5404 298.6759 52648.6871 59891.2143 299.2678 PRESSURE: 173500 0 0 0 0 0 0 0 0 0 GPRESSURE: 173500 0 0 0 0 0 0 0 0 0 PRESSAVG: 173500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173500 0 0 0 0 0 0 0 0 0 ENERGY: 173500 3875.1958 6671.0205 5446.0337 1206.4690 -40.9409 -1186.9410 0.0000 36666.1743 7139.4260 59776.4374 296.8702 52637.0114 59839.9864 298.1367 PRESSURE: 173600 0 0 0 0 0 0 0 0 0 GPRESSURE: 173600 0 0 0 0 0 0 0 0 0 PRESSAVG: 173600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173600 0 0 0 0 0 0 0 0 0 ENERGY: 173600 3882.3696 6656.0553 5437.2040 1243.5960 -40.0004 -1186.4878 0.0000 36672.5009 7128.1144 59793.3519 296.3998 52665.2375 59850.6853 297.6530 PRESSURE: 173700 0 0 0 0 0 0 0 0 0 GPRESSURE: 173700 0 0 0 0 0 0 0 0 0 PRESSAVG: 173700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173700 0 0 0 0 0 0 0 0 0 ENERGY: 173700 3896.7078 6628.0726 5403.6951 1214.3501 -40.3400 -1182.2995 0.0000 36677.2724 7172.3435 59769.8020 298.2389 52597.4586 59838.7908 298.4828 PRESSURE: 173800 0 0 0 0 0 0 0 0 0 GPRESSURE: 173800 0 0 0 0 0 0 0 0 0 PRESSAVG: 173800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173800 0 0 0 0 0 0 0 0 0 ENERGY: 173800 3952.6458 6558.2051 5370.9855 1289.4020 -41.6638 -1255.7475 0.0000 36692.6504 7236.8659 59803.3434 300.9219 52566.4775 59864.0406 299.1322 PRESSURE: 173900 0 0 0 0 0 0 0 0 0 GPRESSURE: 173900 0 0 0 0 0 0 0 0 0 PRESSAVG: 173900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173900 0 0 0 0 0 0 0 0 0 ENERGY: 173900 3910.4166 6649.3670 5371.8097 1229.0275 -42.8264 -1197.8507 0.0000 36707.6526 7194.7044 59822.3007 299.1687 52627.5963 59879.6352 298.6442 PRESSURE: 174000 0 0 0 0 0 0 0 0 0 GPRESSURE: 174000 0 0 0 0 0 0 0 0 0 PRESSAVG: 174000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174000 0 0 0 0 0 0 0 0 0 TIMING: 174000 CPU: 3548.61, 0.0215764/step Wall: 3563.73, 0.0216569/step, 1.97319 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 3920.0729 6604.0189 5437.3323 1304.4923 -41.3593 -1158.9423 0.0000 36668.3810 7175.6532 59909.6489 298.3765 52733.9957 59972.0768 300.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174100 0 0 0 0 0 0 0 0 0 GPRESSURE: 174100 0 0 0 0 0 0 0 0 0 PRESSAVG: 174100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174100 0 0 0 0 0 0 0 0 0 ENERGY: 174100 3950.2618 6598.8639 5418.7730 1269.0373 -41.0220 -1145.6460 0.0000 36658.7626 7245.1007 59954.1314 301.2643 52709.0307 60022.2463 301.4211 PRESSURE: 174200 0 0 0 0 0 0 0 0 0 GPRESSURE: 174200 0 0 0 0 0 0 0 0 0 PRESSAVG: 174200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174200 0 0 0 0 0 0 0 0 0 ENERGY: 174200 3978.3676 6598.6989 5436.7540 1227.7513 -41.4480 -1242.6747 0.0000 36686.1298 7318.2726 59961.8514 304.3069 52643.5788 60026.1522 301.6024 PRESSURE: 174300 0 0 0 0 0 0 0 0 0 GPRESSURE: 174300 0 0 0 0 0 0 0 0 0 PRESSAVG: 174300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174300 0 0 0 0 0 0 0 0 0 ENERGY: 174300 3848.3272 6637.0958 5495.8597 1220.4129 -41.6219 -1226.0407 0.0000 36684.2888 7158.8747 59777.1963 297.6789 52618.3217 59845.9881 298.7933 PRESSURE: 174400 0 0 0 0 0 0 0 0 0 GPRESSURE: 174400 0 0 0 0 0 0 0 0 0 PRESSAVG: 174400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174400 0 0 0 0 0 0 0 0 0 ENERGY: 174400 3884.4760 6596.5254 5496.7675 1249.5794 -39.8189 -1190.7361 0.0000 36677.9114 7156.1878 59830.8924 297.5671 52674.7046 59897.7560 298.4950 PRESSURE: 174500 0 0 0 0 0 0 0 0 0 GPRESSURE: 174500 0 0 0 0 0 0 0 0 0 PRESSAVG: 174500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174500 0 0 0 0 0 0 0 0 0 ENERGY: 174500 3950.8352 6644.0828 5420.1375 1242.2375 -39.9872 -1235.1165 0.0000 36666.9982 7175.6468 59824.8343 298.3763 52649.1875 59888.7141 298.4711 PRESSURE: 174600 0 0 0 0 0 0 0 0 0 GPRESSURE: 174600 0 0 0 0 0 0 0 0 0 PRESSAVG: 174600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174600 0 0 0 0 0 0 0 0 0 ENERGY: 174600 3898.2932 6607.6251 5460.3433 1243.7677 -41.2694 -1237.9159 0.0000 36691.1115 7132.5077 59754.4631 296.5825 52621.9554 59817.9109 298.3341 PRESSURE: 174700 0 0 0 0 0 0 0 0 0 GPRESSURE: 174700 0 0 0 0 0 0 0 0 0 PRESSAVG: 174700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174700 0 0 0 0 0 0 0 0 0 ENERGY: 174700 3868.2526 6592.1730 5374.6372 1227.2195 -41.8462 -1222.2044 0.0000 36708.4427 7209.8201 59716.4944 299.7973 52506.6743 59777.0231 297.3888 PRESSURE: 174800 0 0 0 0 0 0 0 0 0 GPRESSURE: 174800 0 0 0 0 0 0 0 0 0 PRESSAVG: 174800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174800 0 0 0 0 0 0 0 0 0 ENERGY: 174800 3965.0248 6680.4966 5404.6162 1262.9516 -41.8359 -1287.6123 0.0000 36698.2145 7099.4397 59781.2951 295.2074 52681.8554 59851.5844 297.8221 PRESSURE: 174900 0 0 0 0 0 0 0 0 0 GPRESSURE: 174900 0 0 0 0 0 0 0 0 0 PRESSAVG: 174900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174900 0 0 0 0 0 0 0 0 0 ENERGY: 174900 3816.7342 6590.7606 5417.4537 1250.0538 -42.5259 -1210.0307 0.0000 36716.2261 7233.7582 59772.4301 300.7927 52538.6719 59838.3705 298.1727 PRESSURE: 175000 0 0 0 0 0 0 0 0 0 GPRESSURE: 175000 0 0 0 0 0 0 0 0 0 PRESSAVG: 175000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175000 0 0 0 0 0 0 0 0 0 TIMING: 175000 CPU: 3569.54, 0.0209336/step Wall: 3584.76, 0.0210311/step, 1.91033 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 3819.2115 6671.1497 5436.1905 1227.8518 -41.5853 -1196.8373 0.0000 36731.0315 7112.5084 59759.5207 295.7509 52647.0123 59823.2541 297.4331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175100 0 0 0 0 0 0 0 0 0 GPRESSURE: 175100 0 0 0 0 0 0 0 0 0 PRESSAVG: 175100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175100 0 0 0 0 0 0 0 0 0 ENERGY: 175100 3948.0595 6651.0224 5380.9654 1206.2709 -41.0112 -1209.5457 0.0000 36713.3437 7173.9752 59823.0801 298.3068 52649.1049 59880.8110 297.4673 PRESSURE: 175200 0 0 0 0 0 0 0 0 0 GPRESSURE: 175200 0 0 0 0 0 0 0 0 0 PRESSAVG: 175200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175200 0 0 0 0 0 0 0 0 0 ENERGY: 175200 3843.1197 6635.1980 5420.5628 1270.0524 -41.1337 -1182.0932 0.0000 36695.8940 7156.2262 59797.8261 297.5687 52641.6000 59860.4659 298.0257 PRESSURE: 175300 0 0 0 0 0 0 0 0 0 GPRESSURE: 175300 0 0 0 0 0 0 0 0 0 PRESSAVG: 175300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175300 0 0 0 0 0 0 0 0 0 ENERGY: 175300 3866.3510 6629.6400 5361.7843 1257.9688 -39.6906 -1171.1701 0.0000 36698.1106 7166.1981 59769.1921 297.9834 52602.9940 59827.8492 297.7591 PRESSURE: 175400 0 0 0 0 0 0 0 0 0 GPRESSURE: 175400 0 0 0 0 0 0 0 0 0 PRESSAVG: 175400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175400 0 0 0 0 0 0 0 0 0 ENERGY: 175400 3886.1020 6536.9292 5454.2572 1239.2089 -39.4777 -1192.1658 0.0000 36691.2409 7138.5618 59714.6565 296.8342 52576.0947 59780.7034 296.9971 PRESSURE: 175500 0 0 0 0 0 0 0 0 0 GPRESSURE: 175500 0 0 0 0 0 0 0 0 0 PRESSAVG: 175500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175500 0 0 0 0 0 0 0 0 0 ENERGY: 175500 3929.0873 6626.7839 5451.3693 1197.3397 -38.0217 -1151.6051 0.0000 36674.8654 7042.9873 59732.8063 292.8601 52689.8190 59788.5107 297.1667 PRESSURE: 175600 0 0 0 0 0 0 0 0 0 GPRESSURE: 175600 0 0 0 0 0 0 0 0 0 PRESSAVG: 175600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175600 0 0 0 0 0 0 0 0 0 ENERGY: 175600 3861.9560 6562.4544 5400.5307 1261.6303 -40.8483 -1134.1063 0.0000 36687.3187 7119.7367 59718.6721 296.0514 52598.9355 59776.7442 297.3940 PRESSURE: 175700 0 0 0 0 0 0 0 0 0 GPRESSURE: 175700 0 0 0 0 0 0 0 0 0 PRESSAVG: 175700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175700 0 0 0 0 0 0 0 0 0 ENERGY: 175700 3872.3411 6671.0219 5413.8577 1214.9877 -40.1475 -1290.9899 0.0000 36697.0710 7123.8811 59662.0231 296.2238 52538.1421 59723.2660 297.3115 PRESSURE: 175800 0 0 0 0 0 0 0 0 0 GPRESSURE: 175800 0 0 0 0 0 0 0 0 0 PRESSAVG: 175800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175800 0 0 0 0 0 0 0 0 0 ENERGY: 175800 3832.1570 6581.3009 5439.7762 1286.3413 -39.0024 -1248.4777 0.0000 36691.3849 7194.7630 59738.2431 299.1712 52543.4802 59807.1242 297.0502 PRESSURE: 175900 0 0 0 0 0 0 0 0 0 GPRESSURE: 175900 0 0 0 0 0 0 0 0 0 PRESSAVG: 175900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175900 0 0 0 0 0 0 0 0 0 ENERGY: 175900 3959.7366 6684.3661 5423.2282 1226.0306 -39.3915 -1270.7474 0.0000 36689.2687 7168.2537 59840.7450 298.0689 52672.4913 59899.0886 298.8579 PRESSURE: 176000 0 0 0 0 0 0 0 0 0 GPRESSURE: 176000 0 0 0 0 0 0 0 0 0 PRESSAVG: 176000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176000 0 0 0 0 0 0 0 0 0 TIMING: 176000 CPU: 3589.86, 0.0203185/step Wall: 3605.16, 0.0203981/step, 1.84716 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 3899.0478 6581.1534 5401.6783 1225.1809 -41.2977 -1157.9335 0.0000 36665.6056 7239.2985 59812.7332 301.0230 52573.4348 59881.4347 299.5858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176100 0 0 0 0 0 0 0 0 0 GPRESSURE: 176100 0 0 0 0 0 0 0 0 0 PRESSAVG: 176100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176100 0 0 0 0 0 0 0 0 0 ENERGY: 176100 3911.9807 6685.8286 5414.4248 1249.0984 -43.1777 -1213.2853 0.0000 36679.8665 7174.9279 59859.6640 298.3464 52684.7361 59919.2059 299.8280 PRESSURE: 176200 0 0 0 0 0 0 0 0 0 GPRESSURE: 176200 0 0 0 0 0 0 0 0 0 PRESSAVG: 176200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176200 0 0 0 0 0 0 0 0 0 ENERGY: 176200 3904.7692 6673.3442 5347.6897 1191.2192 -41.8174 -1155.3860 0.0000 36670.5907 7214.4764 59804.8861 299.9909 52590.4097 59861.5572 299.4617 LDB: ============= START OF LOAD BALANCING ============== 3611.43 LDB: ============== END OF LOAD BALANCING =============== 3611.43 LDB: =============== DONE WITH MIGRATION ================ 3611.43 PRESSURE: 176300 0 0 0 0 0 0 0 0 0 GPRESSURE: 176300 0 0 0 0 0 0 0 0 0 PRESSAVG: 176300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176300 0 0 0 0 0 0 0 0 0 ENERGY: 176300 3900.4030 6582.6070 5380.6554 1236.1036 -41.9937 -1224.4245 0.0000 36693.4383 7170.5661 59697.3551 298.1650 52526.7890 59768.8639 297.6500 LDB: ============= START OF LOAD BALANCING ============== 3613.49 LDB: ============== END OF LOAD BALANCING =============== 3613.49 LDB: =============== DONE WITH MIGRATION ================ 3613.49 PRESSURE: 176400 0 0 0 0 0 0 0 0 0 GPRESSURE: 176400 0 0 0 0 0 0 0 0 0 PRESSAVG: 176400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176400 0 0 0 0 0 0 0 0 0 ENERGY: 176400 3959.9927 6569.8199 5385.1826 1243.7343 -42.2323 -1235.3964 0.0000 36717.5300 7080.1949 59678.8257 294.4072 52598.6308 59734.7339 295.6969 PRESSURE: 176500 0 0 0 0 0 0 0 0 0 GPRESSURE: 176500 0 0 0 0 0 0 0 0 0 PRESSAVG: 176500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176500 0 0 0 0 0 0 0 0 0 ENERGY: 176500 3930.4793 6644.8785 5373.4774 1252.0552 -41.2553 -1257.3594 0.0000 36702.4165 7107.7734 59712.4656 295.5540 52604.6922 59780.0954 296.7492 PRESSURE: 176600 0 0 0 0 0 0 0 0 0 GPRESSURE: 176600 0 0 0 0 0 0 0 0 0 PRESSAVG: 176600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176600 0 0 0 0 0 0 0 0 0 ENERGY: 176600 3868.2612 6553.5504 5418.1260 1203.2360 -42.4895 -1240.7168 0.0000 36704.5804 7084.6637 59549.2114 294.5930 52464.5477 59613.2633 294.6362 PRESSURE: 176700 0 0 0 0 0 0 0 0 0 GPRESSURE: 176700 0 0 0 0 0 0 0 0 0 PRESSAVG: 176700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176700 0 0 0 0 0 0 0 0 0 ENERGY: 176700 3922.6810 6642.9065 5357.1991 1233.6851 -42.8576 -1206.2106 0.0000 36679.7240 7055.7325 59642.8601 293.3900 52587.1275 59702.5820 294.8909 PRESSURE: 176800 0 0 0 0 0 0 0 0 0 GPRESSURE: 176800 0 0 0 0 0 0 0 0 0 PRESSAVG: 176800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176800 0 0 0 0 0 0 0 0 0 ENERGY: 176800 3914.5618 6657.7166 5419.6290 1228.3268 -41.8264 -1247.7567 0.0000 36691.8031 7010.3539 59632.8081 291.5031 52622.4542 59691.4115 294.4271 PRESSURE: 176900 0 0 0 0 0 0 0 0 0 GPRESSURE: 176900 0 0 0 0 0 0 0 0 0 PRESSAVG: 176900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176900 0 0 0 0 0 0 0 0 0 ENERGY: 176900 3909.2280 6655.9538 5402.0667 1238.5069 -42.2990 -1297.4496 0.0000 36698.3988 7153.2776 59717.6832 297.4461 52564.4056 59778.0675 297.3339 PRESSURE: 177000 0 0 0 0 0 0 0 0 0 GPRESSURE: 177000 0 0 0 0 0 0 0 0 0 PRESSAVG: 177000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177000 0 0 0 0 0 0 0 0 0 TIMING: 177000 CPU: 3610.25, 0.0203933/step Wall: 3625.63, 0.0204687/step, 1.84787 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 3818.7622 6657.0633 5425.7961 1264.1144 -42.6619 -1251.4447 0.0000 36694.9721 7099.9970 59666.5986 295.2306 52566.6016 59726.1602 297.0409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 177100 0 0 0 0 0 0 0 0 0 GPRESSURE: 177100 0 0 0 0 0 0 0 0 0 PRESSAVG: 177100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177100 0 0 0 0 0 0 0 0 0 ENERGY: 177100 3880.1989 6607.3313 5413.8080 1220.3637 -41.8813 -1275.2396 0.0000 36680.8793 7167.1836 59652.6439 298.0244 52485.4603 59718.5131 296.3493 PRESSURE: 177200 0 0 0 0 0 0 0 0 0 GPRESSURE: 177200 0 0 0 0 0 0 0 0 0 PRESSAVG: 177200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177200 0 0 0 0 0 0 0 0 0 ENERGY: 177200 3885.1010 6607.0504 5446.4002 1251.5082 -42.9660 -1268.3167 0.0000 36700.8618 7143.1837 59722.8226 297.0264 52579.6390 59783.5017 296.7803 PRESSURE: 177300 0 0 0 0 0 0 0 0 0 GPRESSURE: 177300 0 0 0 0 0 0 0 0 0 PRESSAVG: 177300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177300 0 0 0 0 0 0 0 0 0 ENERGY: 177300 3849.3813 6605.5526 5487.0514 1269.6109 -42.5720 -1211.6394 0.0000 36712.8565 7169.5125 59839.7537 298.1212 52670.2412 59897.3807 299.4355 PRESSURE: 177400 0 0 0 0 0 0 0 0 0 GPRESSURE: 177400 0 0 0 0 0 0 0 0 0 PRESSAVG: 177400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177400 0 0 0 0 0 0 0 0 0 ENERGY: 177400 3933.8250 6687.8132 5403.5694 1254.7985 -42.9477 -1226.9446 0.0000 36677.3231 7189.9948 59877.4316 298.9729 52687.4368 59937.1242 300.7219 PRESSURE: 177500 0 0 0 0 0 0 0 0 0 GPRESSURE: 177500 0 0 0 0 0 0 0 0 0 PRESSAVG: 177500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177500 0 0 0 0 0 0 0 0 0 ENERGY: 177500 3973.7133 6572.7387 5460.3497 1244.0804 -42.5469 -1215.4713 0.0000 36664.3085 7166.9045 59824.0769 298.0128 52657.1724 59888.6916 300.9243 PRESSURE: 177600 0 0 0 0 0 0 0 0 0 GPRESSURE: 177600 0 0 0 0 0 0 0 0 0 PRESSAVG: 177600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177600 0 0 0 0 0 0 0 0 0 ENERGY: 177600 3935.9599 6741.4424 5361.8560 1240.6440 -41.2034 -1209.2689 0.0000 36672.6751 7236.5541 59938.6592 300.9089 52702.1051 60003.0433 300.6510 PRESSURE: 177700 0 0 0 0 0 0 0 0 0 GPRESSURE: 177700 0 0 0 0 0 0 0 0 0 PRESSAVG: 177700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177700 0 0 0 0 0 0 0 0 0 ENERGY: 177700 3927.7623 6586.4355 5430.2732 1249.2387 -41.7632 -1174.0925 0.0000 36680.9905 7189.9031 59848.7476 298.9691 52658.8445 59911.2041 300.0717 PRESSURE: 177800 0 0 0 0 0 0 0 0 0 GPRESSURE: 177800 0 0 0 0 0 0 0 0 0 PRESSAVG: 177800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177800 0 0 0 0 0 0 0 0 0 ENERGY: 177800 3977.1735 6692.8093 5426.3303 1288.5134 -41.9558 -1255.7127 0.0000 36700.7576 7202.2624 59990.1782 299.4830 52787.9157 60054.3963 300.8448 PRESSURE: 177900 0 0 0 0 0 0 0 0 0 GPRESSURE: 177900 0 0 0 0 0 0 0 0 0 PRESSAVG: 177900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177900 0 0 0 0 0 0 0 0 0 ENERGY: 177900 3875.8284 6647.9998 5449.8226 1290.3897 -41.3502 -1219.0196 0.0000 36693.2727 7241.8303 59938.7737 301.1283 52696.9433 60006.4651 301.7399 PRESSURE: 178000 0 0 0 0 0 0 0 0 0 GPRESSURE: 178000 0 0 0 0 0 0 0 0 0 PRESSAVG: 178000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178000 0 0 0 0 0 0 0 0 0 TIMING: 178000 CPU: 3630.61, 0.0203561/step Wall: 3646.07, 0.0204336/step, 1.83903 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 3966.2365 6702.1676 5467.0316 1186.3394 -43.0451 -1214.1001 0.0000 36709.6950 7178.2666 59952.5914 298.4852 52774.3248 60019.6483 300.3706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 178100 0 0 0 0 0 0 0 0 0 GPRESSURE: 178100 0 0 0 0 0 0 0 0 0 PRESSAVG: 178100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178100 0 0 0 0 0 0 0 0 0 ENERGY: 178100 3920.0610 6639.6328 5433.8932 1239.4532 -44.0412 -1235.8171 0.0000 36736.5106 7215.3083 59905.0008 300.0255 52689.6925 59961.3694 301.8251 PRESSURE: 178200 0 0 0 0 0 0 0 0 0 GPRESSURE: 178200 0 0 0 0 0 0 0 0 0 PRESSAVG: 178200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178200 0 0 0 0 0 0 0 0 0 ENERGY: 178200 3853.0453 6620.4736 5443.6909 1278.7756 -41.7149 -1215.0873 0.0000 36701.6122 7232.3063 59873.1017 300.7323 52640.7954 59934.9834 301.3701 PRESSURE: 178300 0 0 0 0 0 0 0 0 0 GPRESSURE: 178300 0 0 0 0 0 0 0 0 0 PRESSAVG: 178300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178300 0 0 0 0 0 0 0 0 0 ENERGY: 178300 3845.2232 6574.0589 5471.2086 1232.2333 -40.4801 -1261.6452 0.0000 36693.4102 7232.5667 59746.5758 300.7431 52514.0091 59813.2185 298.6009 PRESSURE: 178400 0 0 0 0 0 0 0 0 0 GPRESSURE: 178400 0 0 0 0 0 0 0 0 0 PRESSAVG: 178400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178400 0 0 0 0 0 0 0 0 0 ENERGY: 178400 3878.0086 6620.6716 5432.2140 1241.0457 -39.1312 -1194.5494 0.0000 36683.0650 7134.5885 59755.9128 296.6690 52621.3242 59821.7987 297.7396 PRESSURE: 178500 0 0 0 0 0 0 0 0 0 GPRESSURE: 178500 0 0 0 0 0 0 0 0 0 PRESSAVG: 178500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178500 0 0 0 0 0 0 0 0 0 ENERGY: 178500 4029.2337 6689.5567 5398.4442 1213.8774 -41.2876 -1260.6679 0.0000 36677.9622 7122.6772 59829.7958 296.1737 52707.1186 59891.1456 298.6669 PRESSURE: 178600 0 0 0 0 0 0 0 0 0 GPRESSURE: 178600 0 0 0 0 0 0 0 0 0 PRESSAVG: 178600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178600 0 0 0 0 0 0 0 0 0 ENERGY: 178600 3857.7750 6615.4529 5432.0142 1279.8061 -39.9498 -1201.3318 0.0000 36677.5211 7146.9474 59768.2351 297.1829 52621.2877 59832.2996 299.9458 PRESSURE: 178700 0 0 0 0 0 0 0 0 0 GPRESSURE: 178700 0 0 0 0 0 0 0 0 0 PRESSAVG: 178700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178700 0 0 0 0 0 0 0 0 0 ENERGY: 178700 3883.5692 6673.1625 5463.8733 1224.2627 -42.1213 -1261.4610 0.0000 36676.1007 7197.9649 59815.3510 299.3043 52617.3861 59881.4698 297.9999 PRESSURE: 178800 0 0 0 0 0 0 0 0 0 GPRESSURE: 178800 0 0 0 0 0 0 0 0 0 PRESSAVG: 178800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178800 0 0 0 0 0 0 0 0 0 ENERGY: 178800 3926.5875 6658.7683 5408.5532 1273.5896 -42.4268 -1301.4868 0.0000 36680.2770 7283.1970 59887.0590 302.8484 52603.8620 59947.1845 298.8367 PRESSURE: 178900 0 0 0 0 0 0 0 0 0 GPRESSURE: 178900 0 0 0 0 0 0 0 0 0 PRESSAVG: 178900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178900 0 0 0 0 0 0 0 0 0 ENERGY: 178900 3957.2832 6554.6264 5424.1343 1286.5142 -41.6210 -1232.1643 0.0000 36665.6291 7224.2024 59838.6042 300.3953 52614.4018 59900.5961 300.8755 PRESSURE: 179000 0 0 0 0 0 0 0 0 0 GPRESSURE: 179000 0 0 0 0 0 0 0 0 0 PRESSAVG: 179000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179000 0 0 0 0 0 0 0 0 0 TIMING: 179000 CPU: 3650.89, 0.0202839/step Wall: 3666.47, 0.0204055/step, 1.83083 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 3971.0451 6602.4846 5379.6135 1275.2944 -41.4754 -1245.9916 0.0000 36692.6549 7186.5224 59820.1480 298.8285 52633.6256 59888.3548 300.3616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 179100 0 0 0 0 0 0 0 0 0 GPRESSURE: 179100 0 0 0 0 0 0 0 0 0 PRESSAVG: 179100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179100 0 0 0 0 0 0 0 0 0 ENERGY: 179100 3935.2762 6668.7407 5380.9981 1245.9693 -42.3767 -1203.0150 0.0000 36683.5893 7168.2453 59837.4273 298.0685 52669.1820 59897.6412 300.0915 PRESSURE: 179200 0 0 0 0 0 0 0 0 0 GPRESSURE: 179200 0 0 0 0 0 0 0 0 0 PRESSAVG: 179200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179200 0 0 0 0 0 0 0 0 0 ENERGY: 179200 3891.6184 6636.0357 5372.9083 1273.7983 -39.8960 -1137.6290 0.0000 36658.7442 7127.0290 59782.6089 296.3547 52655.5798 59848.0367 299.0775 PRESSURE: 179300 0 0 0 0 0 0 0 0 0 GPRESSURE: 179300 0 0 0 0 0 0 0 0 0 PRESSAVG: 179300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179300 0 0 0 0 0 0 0 0 0 ENERGY: 179300 3931.0296 6622.4001 5357.5770 1245.4477 -39.6287 -1181.8409 0.0000 36673.1217 7125.4985 59733.6050 296.2910 52608.1065 59795.2407 298.9103 PRESSURE: 179400 0 0 0 0 0 0 0 0 0 GPRESSURE: 179400 0 0 0 0 0 0 0 0 0 PRESSAVG: 179400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179400 0 0 0 0 0 0 0 0 0 ENERGY: 179400 3934.4079 6605.9436 5366.0104 1250.8546 -40.0711 -1182.3562 0.0000 36670.0590 7144.8967 59749.7448 297.0976 52604.8481 59810.9186 299.1572 PRESSURE: 179500 0 0 0 0 0 0 0 0 0 GPRESSURE: 179500 0 0 0 0 0 0 0 0 0 PRESSAVG: 179500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179500 0 0 0 0 0 0 0 0 0 ENERGY: 179500 3899.0565 6715.1918 5420.7005 1197.7549 -41.0766 -1227.5770 0.0000 36655.4686 7145.7384 59765.2572 297.1326 52619.5188 59823.5405 297.3085 PRESSURE: 179600 0 0 0 0 0 0 0 0 0 GPRESSURE: 179600 0 0 0 0 0 0 0 0 0 PRESSAVG: 179600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179600 0 0 0 0 0 0 0 0 0 ENERGY: 179600 3900.7464 6653.4693 5398.2759 1219.7898 -39.8070 -1240.7631 0.0000 36686.1454 7180.1737 59758.0304 298.5645 52577.8567 59819.2740 297.7956 PRESSURE: 179700 0 0 0 0 0 0 0 0 0 GPRESSURE: 179700 0 0 0 0 0 0 0 0 0 PRESSAVG: 179700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179700 0 0 0 0 0 0 0 0 0 ENERGY: 179700 3905.4612 6595.0325 5389.8101 1268.6340 -39.4184 -1212.0357 0.0000 36671.4706 7221.7849 59800.7393 300.2948 52578.9543 59865.0951 299.0281 PRESSURE: 179800 0 0 0 0 0 0 0 0 0 GPRESSURE: 179800 0 0 0 0 0 0 0 0 0 PRESSAVG: 179800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179800 0 0 0 0 0 0 0 0 0 ENERGY: 179800 3866.8108 6669.2589 5402.2230 1321.8865 -41.2705 -1252.3379 0.0000 36684.1444 7153.7622 59804.4773 297.4663 52650.7151 59868.2852 298.2847 PRESSURE: 179900 0 0 0 0 0 0 0 0 0 GPRESSURE: 179900 0 0 0 0 0 0 0 0 0 PRESSAVG: 179900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179900 0 0 0 0 0 0 0 0 0 ENERGY: 179900 3948.6985 6547.5103 5446.3618 1262.4254 -39.3812 -1226.4436 0.0000 36654.3719 7230.6126 59824.1556 300.6619 52593.5430 59885.4444 299.5392 PRESSURE: 180000 0 0 0 0 0 0 0 0 0 GPRESSURE: 180000 0 0 0 0 0 0 0 0 0 PRESSAVG: 180000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180000 0 0 0 0 0 0 0 0 0 TIMING: 180000 CPU: 3671.23, 0.0203415/step Wall: 3686.89, 0.0204207/step, 1.82652 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 3904.3062 6602.2906 5446.4662 1282.6867 -39.1907 -1177.2245 0.0000 36642.2251 7228.9612 59890.5207 300.5932 52661.5595 59959.1158 301.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180100 0 0 0 0 0 0 0 0 0 GPRESSURE: 180100 0 0 0 0 0 0 0 0 0 PRESSAVG: 180100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180100 0 0 0 0 0 0 0 0 0 ENERGY: 180100 3940.1553 6595.7075 5411.9813 1280.2013 -40.8767 -1200.7632 0.0000 36644.9333 7219.9815 59851.3203 300.2198 52631.3388 59911.8034 300.1928 PRESSURE: 180200 0 0 0 0 0 0 0 0 0 GPRESSURE: 180200 0 0 0 0 0 0 0 0 0 PRESSAVG: 180200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180200 0 0 0 0 0 0 0 0 0 ENERGY: 180200 3933.6026 6607.8309 5420.8422 1264.5258 -39.0005 -1242.9536 0.0000 36647.1120 7336.6868 59928.6461 305.0726 52591.9594 59997.3060 300.7145 LDB: ============= START OF LOAD BALANCING ============== 3693.15 LDB: ============== END OF LOAD BALANCING =============== 3693.15 LDB: =============== DONE WITH MIGRATION ================ 3693.15 PRESSURE: 180300 0 0 0 0 0 0 0 0 0 GPRESSURE: 180300 0 0 0 0 0 0 0 0 0 PRESSAVG: 180300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180300 0 0 0 0 0 0 0 0 0 ENERGY: 180300 4034.5497 6675.5649 5397.3875 1273.6695 -39.7241 -1240.2826 0.0000 36650.7235 7134.2034 59886.0919 296.6530 52751.8885 59945.9945 302.1129 LDB: ============= START OF LOAD BALANCING ============== 3695.21 LDB: ============== END OF LOAD BALANCING =============== 3695.21 LDB: =============== DONE WITH MIGRATION ================ 3695.21 PRESSURE: 180400 0 0 0 0 0 0 0 0 0 GPRESSURE: 180400 0 0 0 0 0 0 0 0 0 PRESSAVG: 180400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180400 0 0 0 0 0 0 0 0 0 ENERGY: 180400 3905.0030 6630.2644 5436.0848 1274.3558 -39.5788 -1245.3073 0.0000 36672.2953 7203.2024 59836.3195 299.5221 52633.1171 59903.3648 300.2192 PRESSURE: 180500 0 0 0 0 0 0 0 0 0 GPRESSURE: 180500 0 0 0 0 0 0 0 0 0 PRESSAVG: 180500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180500 0 0 0 0 0 0 0 0 0 ENERGY: 180500 3946.5336 6626.5989 5442.9109 1249.6227 -39.6095 -1187.5512 0.0000 36653.5796 7106.8416 59798.9267 295.5152 52692.0851 59861.9055 300.7022 PRESSURE: 180600 0 0 0 0 0 0 0 0 0 GPRESSURE: 180600 0 0 0 0 0 0 0 0 0 PRESSAVG: 180600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180600 0 0 0 0 0 0 0 0 0 ENERGY: 180600 3896.4767 6690.3479 5453.3750 1237.0497 -37.9247 -1221.4451 0.0000 36656.6887 7221.5407 59896.1089 300.2846 52674.5682 59953.5971 299.3908 PRESSURE: 180700 0 0 0 0 0 0 0 0 0 GPRESSURE: 180700 0 0 0 0 0 0 0 0 0 PRESSAVG: 180700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180700 0 0 0 0 0 0 0 0 0 ENERGY: 180700 4021.6972 6658.0799 5412.9391 1245.1962 -40.7387 -1218.5009 0.0000 36685.4908 7166.4429 59930.6066 297.9936 52764.1637 59993.0484 301.6889 PRESSURE: 180800 0 0 0 0 0 0 0 0 0 GPRESSURE: 180800 0 0 0 0 0 0 0 0 0 PRESSAVG: 180800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180800 0 0 0 0 0 0 0 0 0 ENERGY: 180800 3894.7365 6688.3377 5372.3057 1244.4078 -40.0459 -1165.2804 0.0000 36685.0370 7176.5842 59856.0824 298.4153 52679.4982 59924.8401 301.1419 PRESSURE: 180900 0 0 0 0 0 0 0 0 0 GPRESSURE: 180900 0 0 0 0 0 0 0 0 0 PRESSAVG: 180900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180900 0 0 0 0 0 0 0 0 0 ENERGY: 180900 4029.9871 6582.8574 5370.5569 1254.3733 -41.0666 -1273.7578 0.0000 36697.4122 7221.0921 59841.4546 300.2660 52620.3625 59907.8330 300.2499 PRESSURE: 181000 0 0 0 0 0 0 0 0 0 GPRESSURE: 181000 0 0 0 0 0 0 0 0 0 PRESSAVG: 181000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181000 0 0 0 0 0 0 0 0 0 TIMING: 181000 CPU: 3691.61, 0.0203753/step Wall: 3707.34, 0.0204508/step, 1.82353 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 3916.9891 6663.3131 5417.7096 1243.7350 -42.4539 -1246.7899 0.0000 36685.4205 7155.5697 59793.4931 297.5414 52637.9234 59852.0415 299.6068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181100 0 0 0 0 0 0 0 0 0 GPRESSURE: 181100 0 0 0 0 0 0 0 0 0 PRESSAVG: 181100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181100 0 0 0 0 0 0 0 0 0 ENERGY: 181100 3878.1600 6699.3797 5391.5846 1248.7678 -42.5438 -1237.3209 0.0000 36708.4016 7197.4803 59843.9092 299.2842 52646.4289 59904.9843 298.9609 PRESSURE: 181200 0 0 0 0 0 0 0 0 0 GPRESSURE: 181200 0 0 0 0 0 0 0 0 0 PRESSAVG: 181200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181200 0 0 0 0 0 0 0 0 0 ENERGY: 181200 3899.3787 6587.3975 5421.9620 1241.6411 -43.4566 -1176.7398 0.0000 36671.6466 7190.3475 59792.1770 298.9876 52601.8295 59857.7321 298.9549 PRESSURE: 181300 0 0 0 0 0 0 0 0 0 GPRESSURE: 181300 0 0 0 0 0 0 0 0 0 PRESSAVG: 181300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181300 0 0 0 0 0 0 0 0 0 ENERGY: 181300 3924.8759 6668.3882 5420.8154 1262.4391 -40.5713 -1218.8171 0.0000 36663.2854 7198.4394 59878.8549 299.3240 52680.4155 59939.0087 299.2375 PRESSURE: 181400 0 0 0 0 0 0 0 0 0 GPRESSURE: 181400 0 0 0 0 0 0 0 0 0 PRESSAVG: 181400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181400 0 0 0 0 0 0 0 0 0 ENERGY: 181400 3914.4441 6693.9604 5376.9384 1239.1757 -40.9010 -1198.8195 0.0000 36656.3577 7222.3334 59863.4894 300.3176 52641.1560 59925.2526 299.4093 PRESSURE: 181500 0 0 0 0 0 0 0 0 0 GPRESSURE: 181500 0 0 0 0 0 0 0 0 0 PRESSAVG: 181500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181500 0 0 0 0 0 0 0 0 0 ENERGY: 181500 3990.7653 6623.9862 5406.0695 1246.7386 -40.8074 -1259.7623 0.0000 36679.6947 7234.8561 59881.5407 300.8383 52646.6847 59943.3587 300.6112 PRESSURE: 181600 0 0 0 0 0 0 0 0 0 GPRESSURE: 181600 0 0 0 0 0 0 0 0 0 PRESSAVG: 181600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181600 0 0 0 0 0 0 0 0 0 ENERGY: 181600 3837.2741 6712.8984 5433.2715 1264.4105 -41.5652 -1258.6175 0.0000 36679.5128 7177.4762 59804.6609 298.4523 52627.1847 59872.9324 299.1815 PRESSURE: 181700 0 0 0 0 0 0 0 0 0 GPRESSURE: 181700 0 0 0 0 0 0 0 0 0 PRESSAVG: 181700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181700 0 0 0 0 0 0 0 0 0 ENERGY: 181700 3914.1272 6642.4764 5435.8267 1257.0545 -41.0666 -1220.1756 0.0000 36670.8217 7146.4824 59805.5466 297.1636 52659.0643 59866.5419 298.9471 PRESSURE: 181800 0 0 0 0 0 0 0 0 0 GPRESSURE: 181800 0 0 0 0 0 0 0 0 0 PRESSAVG: 181800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181800 0 0 0 0 0 0 0 0 0 ENERGY: 181800 3890.2513 6685.0771 5439.7571 1270.7380 -41.5131 -1241.5244 0.0000 36678.8922 7191.9341 59873.6124 299.0535 52681.6782 59942.9166 300.3023 PRESSURE: 181900 0 0 0 0 0 0 0 0 0 GPRESSURE: 181900 0 0 0 0 0 0 0 0 0 PRESSAVG: 181900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181900 0 0 0 0 0 0 0 0 0 ENERGY: 181900 3894.2804 6586.5897 5473.8220 1227.8333 -41.4136 -1262.8083 0.0000 36700.2735 7186.2804 59764.8574 298.8184 52578.5771 59834.9709 299.4477 PRESSURE: 182000 0 0 0 0 0 0 0 0 0 GPRESSURE: 182000 0 0 0 0 0 0 0 0 0 PRESSAVG: 182000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182000 0 0 0 0 0 0 0 0 0 TIMING: 182000 CPU: 3711.96, 0.0203467/step Wall: 3727.79, 0.0204471/step, 1.81752 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 3865.1977 6711.0029 5430.6544 1231.5639 -40.9282 -1228.5921 0.0000 36677.2389 7125.8548 59771.9923 296.3058 52646.1375 59833.6214 296.8481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 182100 0 0 0 0 0 0 0 0 0 GPRESSURE: 182100 0 0 0 0 0 0 0 0 0 PRESSAVG: 182100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182100 0 0 0 0 0 0 0 0 0 ENERGY: 182100 3968.6441 6572.8822 5430.4815 1238.1079 -40.9256 -1209.8928 0.0000 36675.0752 7116.0302 59750.4026 295.8973 52634.3724 59816.2594 298.1246 PRESSURE: 182200 0 0 0 0 0 0 0 0 0 GPRESSURE: 182200 0 0 0 0 0 0 0 0 0 PRESSAVG: 182200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182200 0 0 0 0 0 0 0 0 0 ENERGY: 182200 3883.2988 6622.2624 5469.4489 1228.4977 -41.3798 -1180.0938 0.0000 36652.0027 7152.0782 59786.1151 297.3963 52634.0369 59848.5663 299.0427 PRESSURE: 182300 0 0 0 0 0 0 0 0 0 GPRESSURE: 182300 0 0 0 0 0 0 0 0 0 PRESSAVG: 182300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182300 0 0 0 0 0 0 0 0 0 ENERGY: 182300 3947.4586 6754.3508 5445.5015 1227.8223 -43.1734 -1265.2556 0.0000 36657.2373 7182.0917 59906.0332 298.6443 52723.9414 59967.7929 300.4063 PRESSURE: 182400 0 0 0 0 0 0 0 0 0 GPRESSURE: 182400 0 0 0 0 0 0 0 0 0 PRESSAVG: 182400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182400 0 0 0 0 0 0 0 0 0 ENERGY: 182400 3997.1283 6655.1043 5404.1757 1261.4766 -42.6577 -1271.4777 0.0000 36682.7340 7267.7265 59954.2100 302.2051 52686.4835 60020.2033 301.4520 PRESSURE: 182500 0 0 0 0 0 0 0 0 0 GPRESSURE: 182500 0 0 0 0 0 0 0 0 0 PRESSAVG: 182500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182500 0 0 0 0 0 0 0 0 0 ENERGY: 182500 3897.4565 6721.3212 5384.7998 1234.0491 -42.5290 -1196.9117 0.0000 36667.7548 7158.2352 59824.1759 297.6523 52665.9407 59889.0797 300.4782 PRESSURE: 182600 0 0 0 0 0 0 0 0 0 GPRESSURE: 182600 0 0 0 0 0 0 0 0 0 PRESSAVG: 182600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182600 0 0 0 0 0 0 0 0 0 ENERGY: 182600 3967.6576 6669.0058 5441.2114 1229.7925 -43.9212 -1197.6782 0.0000 36672.4429 7146.4514 59884.9623 297.1623 52738.5108 59945.7529 300.9042 PRESSURE: 182700 0 0 0 0 0 0 0 0 0 GPRESSURE: 182700 0 0 0 0 0 0 0 0 0 PRESSAVG: 182700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182700 0 0 0 0 0 0 0 0 0 ENERGY: 182700 3934.7692 6589.0940 5419.2109 1261.0737 -42.4857 -1279.7385 0.0000 36700.1978 7243.2619 59825.3833 301.1878 52582.1214 59886.8042 300.0484 PRESSURE: 182800 0 0 0 0 0 0 0 0 0 GPRESSURE: 182800 0 0 0 0 0 0 0 0 0 PRESSAVG: 182800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182800 0 0 0 0 0 0 0 0 0 ENERGY: 182800 3912.9459 6514.2044 5427.4638 1268.7365 -43.1571 -1245.2015 0.0000 36708.7450 7266.8722 59810.6092 302.1696 52543.7370 59874.4411 299.4718 PRESSURE: 182900 0 0 0 0 0 0 0 0 0 GPRESSURE: 182900 0 0 0 0 0 0 0 0 0 PRESSAVG: 182900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182900 0 0 0 0 0 0 0 0 0 ENERGY: 182900 3950.5381 6605.3405 5421.2848 1260.3952 -42.5199 -1218.5360 0.0000 36695.8773 7230.9388 59903.3189 300.6754 52672.3801 59965.6450 299.4538 PRESSURE: 183000 0 0 0 0 0 0 0 0 0 GPRESSURE: 183000 0 0 0 0 0 0 0 0 0 PRESSAVG: 183000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183000 0 0 0 0 0 0 0 0 0 TIMING: 183000 CPU: 3732.3, 0.0203448/step Wall: 3748.22, 0.0204276/step, 1.81011 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 3948.4717 6688.7335 5401.7888 1259.8804 -40.2158 -1244.5996 0.0000 36655.3127 7209.1826 59878.5543 299.7708 52669.3717 59941.8749 300.6459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 183100 0 0 0 0 0 0 0 0 0 GPRESSURE: 183100 0 0 0 0 0 0 0 0 0 PRESSAVG: 183100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183100 0 0 0 0 0 0 0 0 0 ENERGY: 183100 3944.8573 6662.4444 5384.6534 1282.7075 -44.0617 -1129.1965 0.0000 36629.1215 7154.6198 59885.1457 297.5019 52730.5260 59948.3786 301.1295 PRESSURE: 183200 0 0 0 0 0 0 0 0 0 GPRESSURE: 183200 0 0 0 0 0 0 0 0 0 PRESSAVG: 183200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183200 0 0 0 0 0 0 0 0 0 ENERGY: 183200 3909.0397 6742.6087 5400.7118 1242.0397 -42.6855 -1251.5493 0.0000 36647.7414 7128.4459 59776.3525 296.4136 52647.9065 59845.1842 299.0013 PRESSURE: 183300 0 0 0 0 0 0 0 0 0 GPRESSURE: 183300 0 0 0 0 0 0 0 0 0 PRESSAVG: 183300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183300 0 0 0 0 0 0 0 0 0 ENERGY: 183300 3899.0173 6644.9369 5463.8807 1282.3305 -41.5444 -1262.9657 0.0000 36656.8264 7119.9191 59762.4008 296.0590 52642.4817 59825.0052 298.3846 PRESSURE: 183400 0 0 0 0 0 0 0 0 0 GPRESSURE: 183400 0 0 0 0 0 0 0 0 0 PRESSAVG: 183400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183400 0 0 0 0 0 0 0 0 0 ENERGY: 183400 3800.0174 6596.6405 5444.5175 1258.5715 -41.8988 -1188.3992 0.0000 36653.8740 7178.1814 59701.5044 298.4817 52523.3230 59756.6369 297.8676 PRESSURE: 183500 0 0 0 0 0 0 0 0 0 GPRESSURE: 183500 0 0 0 0 0 0 0 0 0 PRESSAVG: 183500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183500 0 0 0 0 0 0 0 0 0 ENERGY: 183500 3892.2701 6759.7147 5426.8729 1218.4311 -42.9727 -1259.5009 0.0000 36655.2462 7086.8145 59736.8761 294.6825 52650.0616 59794.7374 297.7611 PRESSURE: 183600 0 0 0 0 0 0 0 0 0 GPRESSURE: 183600 0 0 0 0 0 0 0 0 0 PRESSAVG: 183600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183600 0 0 0 0 0 0 0 0 0 ENERGY: 183600 3847.3041 6728.6839 5387.8685 1262.6337 -44.5669 -1168.5925 0.0000 36660.0584 7094.1582 59767.5474 294.9878 52673.3891 59834.5130 297.8881 PRESSURE: 183700 0 0 0 0 0 0 0 0 0 GPRESSURE: 183700 0 0 0 0 0 0 0 0 0 PRESSAVG: 183700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183700 0 0 0 0 0 0 0 0 0 ENERGY: 183700 3909.8273 6591.4220 5421.0290 1259.9923 -45.0363 -1238.9190 0.0000 36648.6067 7227.2609 59774.1829 300.5225 52546.9220 59835.5316 298.3122 PRESSURE: 183800 0 0 0 0 0 0 0 0 0 GPRESSURE: 183800 0 0 0 0 0 0 0 0 0 PRESSAVG: 183800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183800 0 0 0 0 0 0 0 0 0 ENERGY: 183800 3959.4540 6593.0803 5433.8844 1236.6660 -45.6056 -1223.5373 0.0000 36668.7233 7134.6192 59757.2844 296.6703 52622.6652 59820.1360 297.5807 PRESSURE: 183900 0 0 0 0 0 0 0 0 0 GPRESSURE: 183900 0 0 0 0 0 0 0 0 0 PRESSAVG: 183900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183900 0 0 0 0 0 0 0 0 0 ENERGY: 183900 3915.1062 6646.6159 5416.2831 1238.4150 -44.5164 -1232.2643 0.0000 36636.9853 7152.7579 59729.3826 297.4245 52576.6248 59797.7475 297.4728 PRESSURE: 184000 0 0 0 0 0 0 0 0 0 GPRESSURE: 184000 0 0 0 0 0 0 0 0 0 PRESSAVG: 184000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184000 0 0 0 0 0 0 0 0 0 TIMING: 184000 CPU: 3752.65, 0.0203514/step Wall: 3768.64, 0.0204266/step, 1.80435 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 3922.2856 6496.7192 5448.0689 1246.2724 -43.3326 -1141.4084 0.0000 36635.1004 7171.9608 59735.6664 298.2230 52563.7056 59792.5033 298.1623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 184100 0 0 0 0 0 0 0 0 0 GPRESSURE: 184100 0 0 0 0 0 0 0 0 0 PRESSAVG: 184100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184100 0 0 0 0 0 0 0 0 0 ENERGY: 184100 3917.9181 6529.5409 5485.3521 1265.7061 -43.0394 -1203.3579 0.0000 36652.6794 7254.0405 59858.8396 301.6360 52604.7991 59923.1057 298.5246 PRESSURE: 184200 0 0 0 0 0 0 0 0 0 GPRESSURE: 184200 0 0 0 0 0 0 0 0 0 PRESSAVG: 184200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184200 0 0 0 0 0 0 0 0 0 ENERGY: 184200 3931.9814 6632.0670 5424.6720 1275.3435 -42.5122 -1216.6028 0.0000 36660.7315 7193.0083 59858.6886 299.0982 52665.6803 59924.9402 299.9499 LDB: ============= START OF LOAD BALANCING ============== 3774.9 LDB: ============== END OF LOAD BALANCING =============== 3774.9 LDB: =============== DONE WITH MIGRATION ================ 3774.9 PRESSURE: 184300 0 0 0 0 0 0 0 0 0 GPRESSURE: 184300 0 0 0 0 0 0 0 0 0 PRESSAVG: 184300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184300 0 0 0 0 0 0 0 0 0 ENERGY: 184300 3911.9135 6637.8734 5398.7482 1271.1394 -41.8896 -1243.3779 0.0000 36691.5261 7263.9785 59889.9115 302.0493 52625.9330 59952.9861 299.0759 LDB: ============= START OF LOAD BALANCING ============== 3776.95 LDB: ============== END OF LOAD BALANCING =============== 3776.95 LDB: =============== DONE WITH MIGRATION ================ 3776.95 PRESSURE: 184400 0 0 0 0 0 0 0 0 0 GPRESSURE: 184400 0 0 0 0 0 0 0 0 0 PRESSAVG: 184400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184400 0 0 0 0 0 0 0 0 0 ENERGY: 184400 3937.4481 6468.3061 5376.9125 1297.4474 -42.4184 -1164.7447 0.0000 36681.6931 7161.6959 59716.3399 297.7962 52554.6440 59781.6299 298.6257 PRESSURE: 184500 0 0 0 0 0 0 0 0 0 GPRESSURE: 184500 0 0 0 0 0 0 0 0 0 PRESSAVG: 184500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184500 0 0 0 0 0 0 0 0 0 ENERGY: 184500 3905.9900 6593.1174 5398.3634 1260.3973 -42.2372 -1241.9693 0.0000 36707.8131 7060.4608 59641.9356 293.5866 52581.4747 59699.9153 295.0035 PRESSURE: 184600 0 0 0 0 0 0 0 0 0 GPRESSURE: 184600 0 0 0 0 0 0 0 0 0 PRESSAVG: 184600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184600 0 0 0 0 0 0 0 0 0 ENERGY: 184600 3977.7335 6558.5196 5448.7963 1269.7116 -42.6142 -1282.8856 0.0000 36683.7326 7156.1990 59769.1929 297.5676 52612.9939 59828.2958 296.2954 PRESSURE: 184700 0 0 0 0 0 0 0 0 0 GPRESSURE: 184700 0 0 0 0 0 0 0 0 0 PRESSAVG: 184700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184700 0 0 0 0 0 0 0 0 0 ENERGY: 184700 3946.5770 6664.9739 5432.9750 1235.2267 -42.9765 -1252.4035 0.0000 36680.9088 7082.4796 59747.7610 294.5022 52665.2813 59809.4603 296.1923 PRESSURE: 184800 0 0 0 0 0 0 0 0 0 GPRESSURE: 184800 0 0 0 0 0 0 0 0 0 PRESSAVG: 184800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184800 0 0 0 0 0 0 0 0 0 ENERGY: 184800 3885.8187 6582.2059 5428.4187 1218.7186 -42.9289 -1226.6157 0.0000 36682.4560 7217.7359 59745.8092 300.1264 52528.0733 59817.7357 298.6035 PRESSURE: 184900 0 0 0 0 0 0 0 0 0 GPRESSURE: 184900 0 0 0 0 0 0 0 0 0 PRESSAVG: 184900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184900 0 0 0 0 0 0 0 0 0 ENERGY: 184900 3870.1276 6529.5872 5446.4867 1274.2740 -43.5109 -1207.8100 0.0000 36670.4835 7166.0820 59705.7201 297.9786 52539.6381 59766.2903 297.7001 PRESSURE: 185000 0 0 0 0 0 0 0 0 0 GPRESSURE: 185000 0 0 0 0 0 0 0 0 0 PRESSAVG: 185000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185000 0 0 0 0 0 0 0 0 0 TIMING: 185000 CPU: 3773, 0.0203465/step Wall: 3789.07, 0.0204218/step, 1.79826 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 3956.7328 6642.9963 5412.6001 1227.6339 -41.2262 -1248.5507 0.0000 36648.5751 7096.0289 59694.7903 295.0656 52598.7613 59755.5592 297.5958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185100 0 0 0 0 0 0 0 0 0 GPRESSURE: 185100 0 0 0 0 0 0 0 0 0 PRESSAVG: 185100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185100 0 0 0 0 0 0 0 0 0 ENERGY: 185100 3895.1444 6643.6279 5418.0260 1241.9238 -40.1047 -1203.3692 0.0000 36639.5372 7023.0143 59617.7997 292.0295 52594.7854 59674.4565 295.2958 PRESSURE: 185200 0 0 0 0 0 0 0 0 0 GPRESSURE: 185200 0 0 0 0 0 0 0 0 0 PRESSAVG: 185200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185200 0 0 0 0 0 0 0 0 0 ENERGY: 185200 3942.1011 6594.8311 5420.5726 1262.3118 -41.3543 -1310.3282 0.0000 36658.1694 7179.2085 59705.5121 298.5244 52526.3036 59771.8953 295.7414 PRESSURE: 185300 0 0 0 0 0 0 0 0 0 GPRESSURE: 185300 0 0 0 0 0 0 0 0 0 PRESSAVG: 185300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185300 0 0 0 0 0 0 0 0 0 ENERGY: 185300 3974.3823 6583.4198 5395.6866 1241.0442 -41.4353 -1228.0672 0.0000 36618.1727 7105.3647 59648.5678 295.4538 52543.2032 59712.6815 297.0371 PRESSURE: 185400 0 0 0 0 0 0 0 0 0 GPRESSURE: 185400 0 0 0 0 0 0 0 0 0 PRESSAVG: 185400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185400 0 0 0 0 0 0 0 0 0 ENERGY: 185400 3915.6515 6512.1075 5436.9909 1273.3739 -39.1524 -1240.0657 0.0000 36651.6780 7083.3976 59593.9813 294.5404 52510.5837 59651.7192 295.7846 PRESSURE: 185500 0 0 0 0 0 0 0 0 0 GPRESSURE: 185500 0 0 0 0 0 0 0 0 0 PRESSAVG: 185500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185500 0 0 0 0 0 0 0 0 0 ENERGY: 185500 3868.5202 6603.0676 5449.7774 1223.5934 -38.4942 -1206.8199 0.0000 36677.3386 7108.5415 59685.5246 295.5859 52576.9831 59747.8901 295.5963 PRESSURE: 185600 0 0 0 0 0 0 0 0 0 GPRESSURE: 185600 0 0 0 0 0 0 0 0 0 PRESSAVG: 185600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185600 0 0 0 0 0 0 0 0 0 ENERGY: 185600 3825.4659 6644.6528 5454.5769 1240.5545 -40.6654 -1246.2303 0.0000 36698.5028 7177.6704 59754.5276 298.4604 52576.8572 59822.0154 296.1400 PRESSURE: 185700 0 0 0 0 0 0 0 0 0 GPRESSURE: 185700 0 0 0 0 0 0 0 0 0 PRESSAVG: 185700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185700 0 0 0 0 0 0 0 0 0 ENERGY: 185700 3929.7219 6654.6679 5476.8069 1263.5256 -42.4486 -1270.4722 0.0000 36685.6761 7150.4147 59847.8923 297.3271 52697.4776 59912.1094 298.4196 PRESSURE: 185800 0 0 0 0 0 0 0 0 0 GPRESSURE: 185800 0 0 0 0 0 0 0 0 0 PRESSAVG: 185800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185800 0 0 0 0 0 0 0 0 0 ENERGY: 185800 3918.2664 6702.7982 5381.6978 1268.4759 -44.5173 -1271.8919 0.0000 36691.6004 7131.6935 59778.1231 296.5486 52646.4295 59839.2256 299.3293 PRESSURE: 185900 0 0 0 0 0 0 0 0 0 GPRESSURE: 185900 0 0 0 0 0 0 0 0 0 PRESSAVG: 185900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185900 0 0 0 0 0 0 0 0 0 ENERGY: 185900 3900.9923 6595.4331 5412.4594 1233.9450 -45.0914 -1228.2471 0.0000 36715.6291 7178.1345 59763.2549 298.4797 52585.1205 59825.3121 298.3279 PRESSURE: 186000 0 0 0 0 0 0 0 0 0 GPRESSURE: 186000 0 0 0 0 0 0 0 0 0 PRESSAVG: 186000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186000 0 0 0 0 0 0 0 0 0 TIMING: 186000 CPU: 3793.35, 0.0203506/step Wall: 3809.51, 0.0204467/step, 1.79476 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 3908.0857 6707.0245 5392.4603 1236.8181 -44.4640 -1201.6678 0.0000 36686.6621 7148.1668 59833.0856 297.2336 52684.9188 59891.3738 297.5920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186100 0 0 0 0 0 0 0 0 0 GPRESSURE: 186100 0 0 0 0 0 0 0 0 0 PRESSAVG: 186100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186100 0 0 0 0 0 0 0 0 0 ENERGY: 186100 3973.8697 6583.2471 5401.6597 1231.4809 -43.9591 -1236.9274 0.0000 36669.8884 7212.0652 59791.3246 299.8906 52579.2595 59856.2940 298.6225 PRESSURE: 186200 0 0 0 0 0 0 0 0 0 GPRESSURE: 186200 0 0 0 0 0 0 0 0 0 PRESSAVG: 186200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186200 0 0 0 0 0 0 0 0 0 ENERGY: 186200 3997.3649 6690.2456 5357.9929 1203.8900 -44.5416 -1201.7835 0.0000 36647.6753 7151.3490 59802.1925 297.3659 52650.8435 59866.9913 298.0660 PRESSURE: 186300 0 0 0 0 0 0 0 0 0 GPRESSURE: 186300 0 0 0 0 0 0 0 0 0 PRESSAVG: 186300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186300 0 0 0 0 0 0 0 0 0 ENERGY: 186300 3921.0038 6652.0478 5389.8965 1222.3655 -43.8591 -1192.2165 0.0000 36630.2357 7251.4215 59830.8953 301.5271 52579.4738 59896.1284 299.2591 PRESSURE: 186400 0 0 0 0 0 0 0 0 0 GPRESSURE: 186400 0 0 0 0 0 0 0 0 0 PRESSAVG: 186400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186400 0 0 0 0 0 0 0 0 0 ENERGY: 186400 3943.0831 6569.9549 5436.2776 1266.0392 -42.6754 -1216.2873 0.0000 36632.3580 7197.0113 59785.7614 299.2647 52588.7501 59852.0396 299.1110 PRESSURE: 186500 0 0 0 0 0 0 0 0 0 GPRESSURE: 186500 0 0 0 0 0 0 0 0 0 PRESSAVG: 186500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186500 0 0 0 0 0 0 0 0 0 ENERGY: 186500 3984.2127 6668.1696 5392.3199 1273.1693 -42.6450 -1226.3532 0.0000 36631.8818 7082.7691 59763.5242 294.5143 52680.7551 59820.7742 297.9545 PRESSURE: 186600 0 0 0 0 0 0 0 0 0 GPRESSURE: 186600 0 0 0 0 0 0 0 0 0 PRESSAVG: 186600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186600 0 0 0 0 0 0 0 0 0 ENERGY: 186600 3944.4936 6552.8879 5387.5673 1244.4865 -42.6006 -1128.6053 0.0000 36632.4755 7128.4418 59719.1466 296.4134 52590.7049 59778.3022 298.1827 PRESSURE: 186700 0 0 0 0 0 0 0 0 0 GPRESSURE: 186700 0 0 0 0 0 0 0 0 0 PRESSAVG: 186700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186700 0 0 0 0 0 0 0 0 0 ENERGY: 186700 3895.0138 6640.0791 5423.0222 1245.1177 -42.4399 -1264.0411 0.0000 36667.2480 7092.6412 59656.6411 294.9248 52563.9999 59718.9170 296.1700 PRESSURE: 186800 0 0 0 0 0 0 0 0 0 GPRESSURE: 186800 0 0 0 0 0 0 0 0 0 PRESSAVG: 186800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186800 0 0 0 0 0 0 0 0 0 ENERGY: 186800 3828.1926 6575.4147 5425.5430 1254.8293 -41.6591 -1104.5407 0.0000 36626.4026 7241.8514 59806.0338 301.1292 52564.1824 59868.3548 297.8987 PRESSURE: 186900 0 0 0 0 0 0 0 0 0 GPRESSURE: 186900 0 0 0 0 0 0 0 0 0 PRESSAVG: 186900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186900 0 0 0 0 0 0 0 0 0 ENERGY: 186900 3950.9943 6635.9230 5393.2972 1308.2160 -43.0689 -1227.3555 0.0000 36659.8096 7152.0227 59829.8384 297.3939 52677.8156 59886.2375 301.0772 PRESSURE: 187000 0 0 0 0 0 0 0 0 0 GPRESSURE: 187000 0 0 0 0 0 0 0 0 0 PRESSAVG: 187000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187000 0 0 0 0 0 0 0 0 0 TIMING: 187000 CPU: 3813.75, 0.0204008/step Wall: 3829.99, 0.0204788/step, 1.7919 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 3899.5637 6567.9514 5450.6598 1232.1799 -42.2022 -1190.7600 0.0000 36648.3260 7237.9518 59803.6704 300.9670 52565.7186 59871.8695 299.6546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 187100 0 0 0 0 0 0 0 0 0 GPRESSURE: 187100 0 0 0 0 0 0 0 0 0 PRESSAVG: 187100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187100 0 0 0 0 0 0 0 0 0 ENERGY: 187100 3975.3204 6684.6657 5404.1349 1263.8489 -43.0308 -1276.9286 0.0000 36668.0120 7166.0306 59842.0532 297.9764 52676.0226 59905.8316 299.6518 PRESSURE: 187200 0 0 0 0 0 0 0 0 0 GPRESSURE: 187200 0 0 0 0 0 0 0 0 0 PRESSAVG: 187200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187200 0 0 0 0 0 0 0 0 0 ENERGY: 187200 3946.7942 6678.1679 5394.2055 1261.7671 -41.7385 -1319.8636 0.0000 36669.3723 7262.7014 59851.4062 301.9962 52588.7048 59918.9481 300.0996 PRESSURE: 187300 0 0 0 0 0 0 0 0 0 GPRESSURE: 187300 0 0 0 0 0 0 0 0 0 PRESSAVG: 187300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187300 0 0 0 0 0 0 0 0 0 ENERGY: 187300 3891.0440 6747.1546 5383.0852 1224.6971 -40.8154 -1154.1266 0.0000 36666.3370 7118.7167 59836.0927 296.0090 52717.3760 59901.1995 299.4108 PRESSURE: 187400 0 0 0 0 0 0 0 0 0 GPRESSURE: 187400 0 0 0 0 0 0 0 0 0 PRESSAVG: 187400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187400 0 0 0 0 0 0 0 0 0 ENERGY: 187400 3943.1733 6617.2715 5432.9234 1263.9330 -40.7680 -1255.9676 0.0000 36656.0403 7117.3666 59733.9725 295.9529 52616.6059 59802.6947 298.2529 PRESSURE: 187500 0 0 0 0 0 0 0 0 0 GPRESSURE: 187500 0 0 0 0 0 0 0 0 0 PRESSAVG: 187500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187500 0 0 0 0 0 0 0 0 0 ENERGY: 187500 3925.5049 6659.5304 5395.8804 1202.6984 -40.3241 -1223.1694 0.0000 36676.2287 7196.5592 59792.9084 299.2459 52596.3492 59860.4302 298.6356 PRESSURE: 187600 0 0 0 0 0 0 0 0 0 GPRESSURE: 187600 0 0 0 0 0 0 0 0 0 PRESSAVG: 187600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187600 0 0 0 0 0 0 0 0 0 ENERGY: 187600 3935.2243 6583.1789 5420.2273 1237.1914 -41.8223 -1240.7176 0.0000 36675.8516 7204.0713 59773.2047 299.5582 52569.1334 59840.1957 298.9840 PRESSURE: 187700 0 0 0 0 0 0 0 0 0 GPRESSURE: 187700 0 0 0 0 0 0 0 0 0 PRESSAVG: 187700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187700 0 0 0 0 0 0 0 0 0 ENERGY: 187700 3967.8093 6658.0101 5400.7447 1224.4043 -41.6184 -1323.9866 0.0000 36686.2557 7126.9250 59698.5441 296.3503 52571.6190 59765.2405 298.5692 PRESSURE: 187800 0 0 0 0 0 0 0 0 0 GPRESSURE: 187800 0 0 0 0 0 0 0 0 0 PRESSAVG: 187800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187800 0 0 0 0 0 0 0 0 0 ENERGY: 187800 3928.3771 6673.8439 5431.5310 1211.5228 -42.1623 -1218.9802 0.0000 36666.0984 7153.1657 59803.3964 297.4415 52650.2307 59863.2211 296.8005 PRESSURE: 187900 0 0 0 0 0 0 0 0 0 GPRESSURE: 187900 0 0 0 0 0 0 0 0 0 PRESSAVG: 187900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187900 0 0 0 0 0 0 0 0 0 ENERGY: 187900 3963.9171 6546.1594 5410.7895 1246.1870 -42.4370 -1172.2261 0.0000 36665.3782 7150.7504 59768.5184 297.3410 52617.7681 59829.6522 299.2627 PRESSURE: 188000 0 0 0 0 0 0 0 0 0 GPRESSURE: 188000 0 0 0 0 0 0 0 0 0 PRESSAVG: 188000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188000 0 0 0 0 0 0 0 0 0 TIMING: 188000 CPU: 3834.12, 0.020371/step Wall: 3850.44, 0.0204482/step, 1.78354 hours remaining, 95.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 3936.2354 6738.3723 5403.4927 1220.9271 -42.9671 -1273.4576 0.0000 36647.8486 7079.6131 59710.0646 294.3830 52630.4515 59775.8104 297.2030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 188100 0 0 0 0 0 0 0 0 0 GPRESSURE: 188100 0 0 0 0 0 0 0 0 0 PRESSAVG: 188100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188100 0 0 0 0 0 0 0 0 0 ENERGY: 188100 3928.1603 6742.3478 5405.0344 1257.7466 -44.0251 -1277.0611 0.0000 36644.9260 7224.4550 59881.5840 300.4058 52657.1290 59945.6545 298.8872 PRESSURE: 188200 0 0 0 0 0 0 0 0 0 GPRESSURE: 188200 0 0 0 0 0 0 0 0 0 PRESSAVG: 188200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188200 0 0 0 0 0 0 0 0 0 ENERGY: 188200 3957.2152 6621.5950 5475.8213 1260.8075 -41.9675 -1248.2618 0.0000 36642.5904 7214.9725 59882.7726 300.0115 52667.8001 59947.3349 300.6218 LDB: ============= START OF LOAD BALANCING ============== 3856.7 LDB: ============== END OF LOAD BALANCING =============== 3856.7 LDB: =============== DONE WITH MIGRATION ================ 3856.7 PRESSURE: 188300 0 0 0 0 0 0 0 0 0 GPRESSURE: 188300 0 0 0 0 0 0 0 0 0 PRESSAVG: 188300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188300 0 0 0 0 0 0 0 0 0 ENERGY: 188300 3927.5204 6554.7256 5503.6331 1265.2359 -42.0148 -1189.4317 0.0000 36619.4889 7163.2226 59802.3802 297.8597 52639.1575 59870.0626 300.4204 LDB: ============= START OF LOAD BALANCING ============== 3858.75 LDB: ============== END OF LOAD BALANCING =============== 3858.75 LDB: =============== DONE WITH MIGRATION ================ 3858.75 PRESSURE: 188400 0 0 0 0 0 0 0 0 0 GPRESSURE: 188400 0 0 0 0 0 0 0 0 0 PRESSAVG: 188400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188400 0 0 0 0 0 0 0 0 0 ENERGY: 188400 3958.0371 6655.8516 5452.4716 1276.1284 -44.6703 -1185.5940 0.0000 36639.3807 7076.4331 59828.0382 294.2508 52751.6051 59885.5596 299.6311 PRESSURE: 188500 0 0 0 0 0 0 0 0 0 GPRESSURE: 188500 0 0 0 0 0 0 0 0 0 PRESSAVG: 188500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188500 0 0 0 0 0 0 0 0 0 ENERGY: 188500 3977.0676 6643.1205 5458.0579 1247.5079 -44.3465 -1211.4009 0.0000 36663.5674 7176.8484 59910.4221 298.4262 52733.5737 59972.3356 299.3719 PRESSURE: 188600 0 0 0 0 0 0 0 0 0 GPRESSURE: 188600 0 0 0 0 0 0 0 0 0 PRESSAVG: 188600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188600 0 0 0 0 0 0 0 0 0 ENERGY: 188600 3906.0160 6614.3686 5453.9884 1225.8107 -44.3279 -1214.4896 0.0000 36677.8306 7290.1202 59909.3170 303.1363 52619.1968 59978.2220 301.3786 PRESSURE: 188700 0 0 0 0 0 0 0 0 0 GPRESSURE: 188700 0 0 0 0 0 0 0 0 0 PRESSAVG: 188700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188700 0 0 0 0 0 0 0 0 0 ENERGY: 188700 3875.9407 6623.4601 5499.9146 1242.6652 -41.3380 -1209.0455 0.0000 36675.7262 7222.2083 59889.5317 300.3124 52667.3234 59941.9261 301.5637 PRESSURE: 188800 0 0 0 0 0 0 0 0 0 GPRESSURE: 188800 0 0 0 0 0 0 0 0 0 PRESSAVG: 188800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188800 0 0 0 0 0 0 0 0 0 ENERGY: 188800 3916.3483 6589.6946 5507.5655 1285.6779 -43.3941 -1256.6812 0.0000 36642.5829 7225.5915 59867.3854 300.4531 52641.7939 59936.2975 301.3327 PRESSURE: 188900 0 0 0 0 0 0 0 0 0 GPRESSURE: 188900 0 0 0 0 0 0 0 0 0 PRESSAVG: 188900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188900 0 0 0 0 0 0 0 0 0 ENERGY: 188900 3881.1696 6597.7680 5446.9373 1274.8839 -42.6448 -1210.1823 0.0000 36647.3772 7261.5301 59856.8390 301.9475 52595.3089 59921.6904 301.3225 PRESSURE: 189000 0 0 0 0 0 0 0 0 0 GPRESSURE: 189000 0 0 0 0 0 0 0 0 0 PRESSAVG: 189000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189000 0 0 0 0 0 0 0 0 0 TIMING: 189000 CPU: 3854.47, 0.0203507/step Wall: 3870.88, 0.0204381/step, 1.77698 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 3964.5697 6687.5494 5407.0088 1229.8575 -42.0851 -1204.8506 0.0000 36646.0067 7124.6187 59812.6751 296.2544 52688.0564 59870.7938 299.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189100 0 0 0 0 0 0 0 0 0 GPRESSURE: 189100 0 0 0 0 0 0 0 0 0 PRESSAVG: 189100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189100 0 0 0 0 0 0 0 0 0 ENERGY: 189100 3909.4658 6681.6558 5433.8673 1285.7818 -41.6761 -1209.2785 0.0000 36633.6234 7191.4595 59884.8989 299.0338 52693.4395 59947.2510 300.2597 PRESSURE: 189200 0 0 0 0 0 0 0 0 0 GPRESSURE: 189200 0 0 0 0 0 0 0 0 0 PRESSAVG: 189200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189200 0 0 0 0 0 0 0 0 0 ENERGY: 189200 3948.6467 6591.3571 5448.9854 1278.5663 -40.0792 -1297.9388 0.0000 36651.7237 7205.4715 59786.7327 299.6164 52581.2612 59848.8284 299.6854 PRESSURE: 189300 0 0 0 0 0 0 0 0 0 GPRESSURE: 189300 0 0 0 0 0 0 0 0 0 PRESSAVG: 189300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189300 0 0 0 0 0 0 0 0 0 ENERGY: 189300 3970.0253 6681.3062 5482.1840 1240.4069 -39.8825 -1261.0460 0.0000 36629.9036 7070.7732 59773.6708 294.0154 52702.8976 59831.0871 299.2296 PRESSURE: 189400 0 0 0 0 0 0 0 0 0 GPRESSURE: 189400 0 0 0 0 0 0 0 0 0 PRESSAVG: 189400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189400 0 0 0 0 0 0 0 0 0 ENERGY: 189400 3877.3505 6647.4081 5436.5941 1263.0697 -39.9725 -1235.6837 0.0000 36602.9554 7266.5973 59818.3189 302.1582 52551.7215 59874.2160 298.4894 PRESSURE: 189500 0 0 0 0 0 0 0 0 0 GPRESSURE: 189500 0 0 0 0 0 0 0 0 0 PRESSAVG: 189500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189500 0 0 0 0 0 0 0 0 0 ENERGY: 189500 3952.4128 6706.8955 5449.5083 1266.1131 -40.3203 -1192.9095 0.0000 36603.6606 7119.1611 59864.5217 296.0275 52745.3606 59924.3595 301.3592 PRESSURE: 189600 0 0 0 0 0 0 0 0 0 GPRESSURE: 189600 0 0 0 0 0 0 0 0 0 PRESSAVG: 189600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189600 0 0 0 0 0 0 0 0 0 ENERGY: 189600 3860.4947 6727.2472 5385.3141 1284.0424 -40.4961 -1207.8597 0.0000 36610.2264 7223.2491 59842.2181 300.3557 52618.9690 59905.0424 300.5755 PRESSURE: 189700 0 0 0 0 0 0 0 0 0 GPRESSURE: 189700 0 0 0 0 0 0 0 0 0 PRESSAVG: 189700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189700 0 0 0 0 0 0 0 0 0 ENERGY: 189700 3902.8748 6699.0425 5364.8855 1268.9010 -40.9221 -1167.5573 0.0000 36640.1655 7116.1039 59783.4939 295.9004 52667.3899 59846.7238 299.7950 PRESSURE: 189800 0 0 0 0 0 0 0 0 0 GPRESSURE: 189800 0 0 0 0 0 0 0 0 0 PRESSAVG: 189800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189800 0 0 0 0 0 0 0 0 0 ENERGY: 189800 3980.4661 6722.5414 5367.5576 1222.2508 -39.9412 -1246.7229 0.0000 36654.0735 7087.3553 59747.5807 294.7050 52660.2254 59800.8322 298.5619 PRESSURE: 189900 0 0 0 0 0 0 0 0 0 GPRESSURE: 189900 0 0 0 0 0 0 0 0 0 PRESSAVG: 189900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189900 0 0 0 0 0 0 0 0 0 ENERGY: 189900 3917.5574 6677.0342 5408.5352 1250.4882 -40.4914 -1227.5153 0.0000 36620.1956 7191.6900 59797.4939 299.0434 52605.8040 59866.2630 298.4922 PRESSURE: 190000 0 0 0 0 0 0 0 0 0 GPRESSURE: 190000 0 0 0 0 0 0 0 0 0 PRESSAVG: 190000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190000 0 0 0 0 0 0 0 0 0 TIMING: 190000 CPU: 3874.81, 0.020342/step Wall: 3891.32, 0.02044/step, 1.77146 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 3913.9556 6570.0382 5409.0193 1269.7228 -40.8912 -1139.4673 0.0000 36613.2204 7225.8076 59821.4054 300.4621 52595.5979 59889.2963 299.7771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 190100 0 0 0 0 0 0 0 0 0 GPRESSURE: 190100 0 0 0 0 0 0 0 0 0 PRESSAVG: 190100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190100 0 0 0 0 0 0 0 0 0 ENERGY: 190100 3954.1838 6710.4565 5489.1403 1212.6602 -38.9852 -1282.8136 0.0000 36628.5804 7219.8878 59893.1102 300.2159 52673.2224 59955.7909 300.8877 PRESSURE: 190200 0 0 0 0 0 0 0 0 0 GPRESSURE: 190200 0 0 0 0 0 0 0 0 0 PRESSAVG: 190200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190200 0 0 0 0 0 0 0 0 0 ENERGY: 190200 3870.7219 6683.9918 5442.9052 1244.0518 -39.6263 -1180.1223 0.0000 36644.6789 7198.2179 59864.8190 299.3148 52666.6011 59927.1726 301.1602 PRESSURE: 190300 0 0 0 0 0 0 0 0 0 GPRESSURE: 190300 0 0 0 0 0 0 0 0 0 PRESSAVG: 190300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190300 0 0 0 0 0 0 0 0 0 ENERGY: 190300 3914.1742 6556.5184 5426.1263 1302.4099 -38.2516 -1232.3593 0.0000 36632.4561 7245.4860 59806.5600 301.2803 52561.0740 59868.0009 299.5048 PRESSURE: 190400 0 0 0 0 0 0 0 0 0 GPRESSURE: 190400 0 0 0 0 0 0 0 0 0 PRESSAVG: 190400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190400 0 0 0 0 0 0 0 0 0 ENERGY: 190400 3932.7030 6677.9247 5393.8445 1210.1302 -37.9982 -1171.9270 0.0000 36624.1311 7184.0995 59812.9079 298.7278 52628.8084 59874.1168 298.4888 PRESSURE: 190500 0 0 0 0 0 0 0 0 0 GPRESSURE: 190500 0 0 0 0 0 0 0 0 0 PRESSAVG: 190500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190500 0 0 0 0 0 0 0 0 0 ENERGY: 190500 3958.2633 6645.6148 5470.6306 1247.5438 -39.4169 -1249.3364 0.0000 36662.3490 7139.9449 59835.5931 296.8917 52695.6482 59898.5029 299.0076 PRESSURE: 190600 0 0 0 0 0 0 0 0 0 GPRESSURE: 190600 0 0 0 0 0 0 0 0 0 PRESSAVG: 190600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190600 0 0 0 0 0 0 0 0 0 ENERGY: 190600 3935.7992 6651.4536 5450.6378 1270.3331 -38.2259 -1204.0704 0.0000 36642.0149 7235.6394 59943.5818 300.8709 52707.9424 60007.4042 301.0622 PRESSURE: 190700 0 0 0 0 0 0 0 0 0 GPRESSURE: 190700 0 0 0 0 0 0 0 0 0 PRESSAVG: 190700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190700 0 0 0 0 0 0 0 0 0 ENERGY: 190700 3872.8575 6674.1595 5448.9039 1248.1547 -40.1623 -1198.0359 0.0000 36662.6808 7272.6852 59941.2434 302.4113 52668.5583 60004.4391 302.5941 PRESSURE: 190800 0 0 0 0 0 0 0 0 0 GPRESSURE: 190800 0 0 0 0 0 0 0 0 0 PRESSAVG: 190800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190800 0 0 0 0 0 0 0 0 0 ENERGY: 190800 3984.2391 6674.8110 5413.0982 1204.9725 -41.1875 -1241.8925 0.0000 36674.4298 7283.7681 59952.2386 302.8722 52668.4705 60014.8861 302.1620 PRESSURE: 190900 0 0 0 0 0 0 0 0 0 GPRESSURE: 190900 0 0 0 0 0 0 0 0 0 PRESSAVG: 190900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190900 0 0 0 0 0 0 0 0 0 ENERGY: 190900 4015.9967 6623.1222 5463.4031 1232.6917 -41.2131 -1232.4273 0.0000 36654.0647 7214.4871 59930.1251 299.9913 52715.6380 59992.1830 301.7804 PRESSURE: 191000 0 0 0 0 0 0 0 0 0 GPRESSURE: 191000 0 0 0 0 0 0 0 0 0 PRESSAVG: 191000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191000 0 0 0 0 0 0 0 0 0 TIMING: 191000 CPU: 3895.15, 0.020336/step Wall: 3911.73, 0.0204133/step, 1.76348 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 3959.4800 6654.4380 5458.8485 1238.0542 -40.2383 -1163.8360 0.0000 36641.9221 7131.1916 59879.8599 296.5278 52748.6683 59946.4320 299.2446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191100 0 0 0 0 0 0 0 0 0 GPRESSURE: 191100 0 0 0 0 0 0 0 0 0 PRESSAVG: 191100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191100 0 0 0 0 0 0 0 0 0 ENERGY: 191100 3926.9593 6632.6793 5416.3933 1250.4426 -40.3109 -1249.8757 0.0000 36652.3405 7223.1875 59811.8161 300.3531 52588.6286 59878.6664 299.9958 PRESSURE: 191200 0 0 0 0 0 0 0 0 0 GPRESSURE: 191200 0 0 0 0 0 0 0 0 0 PRESSAVG: 191200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191200 0 0 0 0 0 0 0 0 0 ENERGY: 191200 4028.3111 6563.6615 5437.4161 1277.8851 -40.7768 -1256.8217 0.0000 36641.6609 7208.1016 59859.4378 299.7258 52651.3362 59921.9267 299.8198 PRESSURE: 191300 0 0 0 0 0 0 0 0 0 GPRESSURE: 191300 0 0 0 0 0 0 0 0 0 PRESSAVG: 191300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191300 0 0 0 0 0 0 0 0 0 ENERGY: 191300 3926.5174 6658.2451 5447.2038 1252.0539 -40.6826 -1221.0797 0.0000 36608.4167 7174.4118 59805.0864 298.3249 52630.6746 59869.7804 299.4181 PRESSURE: 191400 0 0 0 0 0 0 0 0 0 GPRESSURE: 191400 0 0 0 0 0 0 0 0 0 PRESSAVG: 191400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191400 0 0 0 0 0 0 0 0 0 ENERGY: 191400 3988.6184 6714.2812 5407.3905 1274.5032 -40.2557 -1211.2527 0.0000 36606.0918 7139.0710 59878.4476 296.8554 52739.3766 59941.7020 301.6372 PRESSURE: 191500 0 0 0 0 0 0 0 0 0 GPRESSURE: 191500 0 0 0 0 0 0 0 0 0 PRESSAVG: 191500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191500 0 0 0 0 0 0 0 0 0 ENERGY: 191500 3918.3029 6682.9809 5429.7584 1277.0387 -39.7628 -1226.4310 0.0000 36623.6464 7190.9581 59856.4916 299.0130 52665.5335 59922.3393 300.8461 PRESSURE: 191600 0 0 0 0 0 0 0 0 0 GPRESSURE: 191600 0 0 0 0 0 0 0 0 0 PRESSAVG: 191600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191600 0 0 0 0 0 0 0 0 0 ENERGY: 191600 3869.0794 6712.4718 5461.0993 1225.9626 -39.2940 -1211.6140 0.0000 36633.5573 7240.4038 59891.6663 301.0690 52651.2625 59958.7228 299.5303 PRESSURE: 191700 0 0 0 0 0 0 0 0 0 GPRESSURE: 191700 0 0 0 0 0 0 0 0 0 PRESSAVG: 191700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191700 0 0 0 0 0 0 0 0 0 ENERGY: 191700 3937.0583 6583.6162 5465.8561 1273.3176 -38.7831 -1253.7632 0.0000 36667.4052 7184.8758 59819.5828 298.7600 52634.7070 59887.3846 300.0771 PRESSURE: 191800 0 0 0 0 0 0 0 0 0 GPRESSURE: 191800 0 0 0 0 0 0 0 0 0 PRESSAVG: 191800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191800 0 0 0 0 0 0 0 0 0 ENERGY: 191800 3977.9070 6745.9018 5443.6294 1223.0434 -41.4043 -1290.5476 0.0000 36669.5001 7141.7118 59869.7417 296.9652 52728.0298 59930.9425 299.1903 PRESSURE: 191900 0 0 0 0 0 0 0 0 0 GPRESSURE: 191900 0 0 0 0 0 0 0 0 0 PRESSAVG: 191900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191900 0 0 0 0 0 0 0 0 0 ENERGY: 191900 3971.5739 6665.2392 5382.3426 1285.0225 -39.6644 -1332.4077 0.0000 36665.6269 7306.7006 59904.4338 303.8257 52597.7331 59967.9341 300.6732 PRESSURE: 192000 0 0 0 0 0 0 0 0 0 GPRESSURE: 192000 0 0 0 0 0 0 0 0 0 PRESSAVG: 192000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192000 0 0 0 0 0 0 0 0 0 TIMING: 192000 CPU: 3915.45, 0.0203001/step Wall: 3932.11, 0.0203792/step, 1.75488 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 3977.4850 6582.4182 5471.3858 1249.0037 -40.3016 -1163.7129 0.0000 36650.1425 7241.8051 59968.2258 301.1273 52726.4207 60035.1189 301.4651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 192100 0 0 0 0 0 0 0 0 0 GPRESSURE: 192100 0 0 0 0 0 0 0 0 0 PRESSAVG: 192100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192100 0 0 0 0 0 0 0 0 0 ENERGY: 192100 3889.5985 6740.7508 5429.2376 1223.2570 -39.7135 -1272.4776 0.0000 36670.0281 7394.5452 60035.2260 307.4785 52640.6808 60104.4280 303.0328 PRESSURE: 192200 0 0 0 0 0 0 0 0 0 GPRESSURE: 192200 0 0 0 0 0 0 0 0 0 PRESSAVG: 192200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192200 0 0 0 0 0 0 0 0 0 ENERGY: 192200 3996.9904 6650.4779 5451.7590 1238.8197 -40.5955 -1201.3846 0.0000 36669.6026 7288.8559 60054.5255 303.0837 52765.6695 60118.4304 303.4726 LDB: ============= START OF LOAD BALANCING ============== 3938.34 LDB: ============== END OF LOAD BALANCING =============== 3938.34 LDB: =============== DONE WITH MIGRATION ================ 3938.34 PRESSURE: 192300 0 0 0 0 0 0 0 0 0 GPRESSURE: 192300 0 0 0 0 0 0 0 0 0 PRESSAVG: 192300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192300 0 0 0 0 0 0 0 0 0 ENERGY: 192300 3981.7755 6671.3278 5450.3043 1290.9580 -39.1051 -1196.5924 0.0000 36652.6076 7303.3307 60114.6063 303.6856 52811.2756 60174.2064 304.1649 LDB: ============= START OF LOAD BALANCING ============== 3940.39 LDB: ============== END OF LOAD BALANCING =============== 3940.39 LDB: =============== DONE WITH MIGRATION ================ 3940.39 PRESSURE: 192400 0 0 0 0 0 0 0 0 0 GPRESSURE: 192400 0 0 0 0 0 0 0 0 0 PRESSAVG: 192400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192400 0 0 0 0 0 0 0 0 0 ENERGY: 192400 3910.9540 6680.4217 5419.6539 1228.8534 -39.6611 -1174.7171 0.0000 36634.3387 7297.8019 59957.6456 303.4557 52659.8436 60023.1020 303.7547 PRESSURE: 192500 0 0 0 0 0 0 0 0 0 GPRESSURE: 192500 0 0 0 0 0 0 0 0 0 PRESSAVG: 192500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192500 0 0 0 0 0 0 0 0 0 ENERGY: 192500 3936.1254 6703.6469 5429.0509 1234.4783 -39.7526 -1247.7984 0.0000 36655.6046 7229.9723 59901.3273 300.6352 52671.3550 59975.5326 302.0675 PRESSURE: 192600 0 0 0 0 0 0 0 0 0 GPRESSURE: 192600 0 0 0 0 0 0 0 0 0 PRESSAVG: 192600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192600 0 0 0 0 0 0 0 0 0 ENERGY: 192600 4019.2860 6592.5801 5466.1112 1214.8105 -40.5774 -1208.8773 0.0000 36622.5723 7248.9302 59914.8356 301.4235 52665.9054 59977.8035 300.4859 PRESSURE: 192700 0 0 0 0 0 0 0 0 0 GPRESSURE: 192700 0 0 0 0 0 0 0 0 0 PRESSAVG: 192700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192700 0 0 0 0 0 0 0 0 0 ENERGY: 192700 3898.9714 6615.1928 5479.0267 1271.0170 -41.6598 -1223.0717 0.0000 36609.4806 7266.6218 59875.5787 302.1592 52608.9570 59939.2723 301.3681 PRESSURE: 192800 0 0 0 0 0 0 0 0 0 GPRESSURE: 192800 0 0 0 0 0 0 0 0 0 PRESSAVG: 192800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192800 0 0 0 0 0 0 0 0 0 ENERGY: 192800 3955.1509 6671.4575 5432.3071 1254.1904 -40.3381 -1192.2062 0.0000 36598.2303 7191.4607 59870.2527 299.0338 52678.7920 59929.0358 300.8039 PRESSURE: 192900 0 0 0 0 0 0 0 0 0 GPRESSURE: 192900 0 0 0 0 0 0 0 0 0 PRESSAVG: 192900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192900 0 0 0 0 0 0 0 0 0 ENERGY: 192900 3940.1793 6615.0200 5472.6216 1238.7091 -39.0134 -1229.7044 0.0000 36605.6012 7247.7521 59851.1656 301.3745 52603.4134 59923.8795 299.6319 PRESSURE: 193000 0 0 0 0 0 0 0 0 0 GPRESSURE: 193000 0 0 0 0 0 0 0 0 0 PRESSAVG: 193000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193000 0 0 0 0 0 0 0 0 0 TIMING: 193000 CPU: 3935.73, 0.0202832/step Wall: 3952.48, 0.0203733/step, 1.74871 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 3946.1574 6617.8332 5496.4616 1256.6031 -39.9111 -1185.3452 0.0000 36597.3445 7176.8019 59865.9454 298.4243 52689.1435 59925.6634 299.2607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 193100 0 0 0 0 0 0 0 0 0 GPRESSURE: 193100 0 0 0 0 0 0 0 0 0 PRESSAVG: 193100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193100 0 0 0 0 0 0 0 0 0 ENERGY: 193100 3967.4389 6628.1512 5485.4057 1209.5399 -41.0851 -1265.9213 0.0000 36620.8190 7203.7791 59808.1274 299.5461 52604.3483 59877.5175 299.6194 PRESSURE: 193200 0 0 0 0 0 0 0 0 0 GPRESSURE: 193200 0 0 0 0 0 0 0 0 0 PRESSAVG: 193200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193200 0 0 0 0 0 0 0 0 0 ENERGY: 193200 3972.6366 6698.3680 5450.6897 1243.9466 -41.1397 -1306.0082 0.0000 36648.1789 7099.6345 59766.3064 295.2156 52666.6719 59833.5836 298.9918 PRESSURE: 193300 0 0 0 0 0 0 0 0 0 GPRESSURE: 193300 0 0 0 0 0 0 0 0 0 PRESSAVG: 193300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193300 0 0 0 0 0 0 0 0 0 ENERGY: 193300 3913.1322 6672.1654 5461.8757 1245.1688 -39.7883 -1162.9385 0.0000 36623.3030 7184.6966 59897.6148 298.7526 52712.9183 59958.4578 299.5118 PRESSURE: 193400 0 0 0 0 0 0 0 0 0 GPRESSURE: 193400 0 0 0 0 0 0 0 0 0 PRESSAVG: 193400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193400 0 0 0 0 0 0 0 0 0 ENERGY: 193400 3914.7001 6696.7108 5477.2584 1219.5226 -38.3828 -1252.6734 0.0000 36644.4258 7255.7632 59917.3248 301.7077 52661.5616 59980.0382 300.7430 PRESSURE: 193500 0 0 0 0 0 0 0 0 0 GPRESSURE: 193500 0 0 0 0 0 0 0 0 0 PRESSAVG: 193500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193500 0 0 0 0 0 0 0 0 0 ENERGY: 193500 3864.1805 6719.8841 5473.5447 1294.6427 -38.8388 -1238.6001 0.0000 36651.0288 7247.7597 59973.6015 301.3749 52725.8419 60037.3680 302.2143 PRESSURE: 193600 0 0 0 0 0 0 0 0 0 GPRESSURE: 193600 0 0 0 0 0 0 0 0 0 PRESSAVG: 193600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193600 0 0 0 0 0 0 0 0 0 ENERGY: 193600 3974.9158 6619.6473 5420.6427 1228.6905 -41.6813 -1238.6107 0.0000 36658.2045 7326.4433 59948.2520 304.6467 52621.8087 60014.5749 301.2373 PRESSURE: 193700 0 0 0 0 0 0 0 0 0 GPRESSURE: 193700 0 0 0 0 0 0 0 0 0 PRESSAVG: 193700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193700 0 0 0 0 0 0 0 0 0 ENERGY: 193700 3944.5033 6658.0355 5461.3503 1216.6616 -40.1224 -1257.3712 0.0000 36668.0631 7222.1925 59873.3126 300.3117 52651.1200 59942.2961 300.9565 PRESSURE: 193800 0 0 0 0 0 0 0 0 0 GPRESSURE: 193800 0 0 0 0 0 0 0 0 0 PRESSAVG: 193800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193800 0 0 0 0 0 0 0 0 0 ENERGY: 193800 3850.0517 6698.2193 5420.2383 1226.8334 -39.1922 -1239.1675 0.0000 36666.0732 7278.9293 59861.9855 302.6710 52583.0562 59928.2048 301.5393 PRESSURE: 193900 0 0 0 0 0 0 0 0 0 GPRESSURE: 193900 0 0 0 0 0 0 0 0 0 PRESSAVG: 193900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193900 0 0 0 0 0 0 0 0 0 ENERGY: 193900 3979.0135 6636.6449 5434.5584 1239.4469 -39.7873 -1312.4075 0.0000 36661.9686 7229.2221 59828.6596 300.6040 52599.4375 59886.8443 300.4683 PRESSURE: 194000 0 0 0 0 0 0 0 0 0 GPRESSURE: 194000 0 0 0 0 0 0 0 0 0 PRESSAVG: 194000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194000 0 0 0 0 0 0 0 0 0 TIMING: 194000 CPU: 3956.05, 0.0203178/step Wall: 3972.89, 0.0204065/step, 1.74589 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 3960.4089 6619.8035 5420.3904 1238.1553 -39.1514 -1224.2734 0.0000 36662.0653 7144.1027 59781.5012 297.0646 52637.3986 59844.0496 299.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 194100 0 0 0 0 0 0 0 0 0 GPRESSURE: 194100 0 0 0 0 0 0 0 0 0 PRESSAVG: 194100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194100 0 0 0 0 0 0 0 0 0 ENERGY: 194100 3981.0552 6602.1420 5410.9743 1264.3278 -40.5708 -1324.9779 0.0000 36655.0523 7174.4765 59722.4794 298.3276 52548.0029 59790.5923 298.1837 PRESSURE: 194200 0 0 0 0 0 0 0 0 0 GPRESSURE: 194200 0 0 0 0 0 0 0 0 0 PRESSAVG: 194200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194200 0 0 0 0 0 0 0 0 0 ENERGY: 194200 3951.4535 6718.0040 5430.8762 1244.3284 -40.5062 -1259.7477 0.0000 36641.5562 7089.3790 59775.3433 294.7891 52685.9643 59837.8554 298.1299 PRESSURE: 194300 0 0 0 0 0 0 0 0 0 GPRESSURE: 194300 0 0 0 0 0 0 0 0 0 PRESSAVG: 194300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194300 0 0 0 0 0 0 0 0 0 ENERGY: 194300 3863.2287 6691.1650 5415.9442 1242.6938 -38.3352 -1148.5147 0.0000 36608.2459 7107.0684 59741.4961 295.5247 52634.4277 59804.2933 297.6443 PRESSURE: 194400 0 0 0 0 0 0 0 0 0 GPRESSURE: 194400 0 0 0 0 0 0 0 0 0 PRESSAVG: 194400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194400 0 0 0 0 0 0 0 0 0 ENERGY: 194400 3989.5182 6603.3782 5430.7325 1261.3184 -41.6049 -1237.9728 0.0000 36633.2260 7094.6848 59733.2803 295.0097 52638.5955 59794.8475 298.0533 PRESSURE: 194500 0 0 0 0 0 0 0 0 0 GPRESSURE: 194500 0 0 0 0 0 0 0 0 0 PRESSAVG: 194500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194500 0 0 0 0 0 0 0 0 0 ENERGY: 194500 3824.8150 6530.3057 5446.9409 1269.9862 -41.6197 -1190.6901 0.0000 36639.7480 7279.9964 59759.4823 302.7153 52479.4859 59833.8347 298.4033 PRESSURE: 194600 0 0 0 0 0 0 0 0 0 GPRESSURE: 194600 0 0 0 0 0 0 0 0 0 PRESSAVG: 194600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194600 0 0 0 0 0 0 0 0 0 ENERGY: 194600 3901.8442 6619.7641 5452.5884 1251.3464 -40.7221 -1242.3384 0.0000 36635.1227 7167.3232 59744.9284 298.0302 52577.6052 59811.0424 299.0423 PRESSURE: 194700 0 0 0 0 0 0 0 0 0 GPRESSURE: 194700 0 0 0 0 0 0 0 0 0 PRESSAVG: 194700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194700 0 0 0 0 0 0 0 0 0 ENERGY: 194700 3944.3528 6538.2414 5449.9566 1234.5477 -40.0491 -1243.2724 0.0000 36642.0940 7246.7501 59772.6211 301.3329 52525.8710 59835.2910 297.8276 PRESSURE: 194800 0 0 0 0 0 0 0 0 0 GPRESSURE: 194800 0 0 0 0 0 0 0 0 0 PRESSAVG: 194800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194800 0 0 0 0 0 0 0 0 0 ENERGY: 194800 3929.8159 6565.2600 5469.7388 1247.6533 -39.2784 -1212.9801 0.0000 36627.3088 7266.2419 59853.7601 302.1434 52587.5182 59918.5423 300.2962 PRESSURE: 194900 0 0 0 0 0 0 0 0 0 GPRESSURE: 194900 0 0 0 0 0 0 0 0 0 PRESSAVG: 194900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194900 0 0 0 0 0 0 0 0 0 ENERGY: 194900 3955.0310 6663.4514 5448.7272 1280.5840 -38.8209 -1330.7369 0.0000 36631.9947 7252.5236 59862.7542 301.5730 52610.2306 59924.5996 300.1568 PRESSURE: 195000 0 0 0 0 0 0 0 0 0 GPRESSURE: 195000 0 0 0 0 0 0 0 0 0 PRESSAVG: 195000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195000 0 0 0 0 0 0 0 0 0 TIMING: 195000 CPU: 3976.37, 0.0203226/step Wall: 3993.29, 0.0203997/step, 1.73964 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 3925.9875 6640.6599 5446.6208 1260.3722 -38.3213 -1209.8132 0.0000 36629.0220 7242.0070 59896.5348 301.1357 52654.5278 59957.5609 301.3883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195100 0 0 0 0 0 0 0 0 0 GPRESSURE: 195100 0 0 0 0 0 0 0 0 0 PRESSAVG: 195100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195100 0 0 0 0 0 0 0 0 0 ENERGY: 195100 3953.2732 6712.4819 5408.5467 1240.7967 -38.7014 -1256.8761 0.0000 36654.8603 7143.2960 59817.6772 297.0311 52674.3813 59874.7171 301.2070 PRESSURE: 195200 0 0 0 0 0 0 0 0 0 GPRESSURE: 195200 0 0 0 0 0 0 0 0 0 PRESSAVG: 195200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195200 0 0 0 0 0 0 0 0 0 ENERGY: 195200 3954.2857 6685.1030 5397.5781 1254.1981 -41.1851 -1294.7350 0.0000 36649.2214 7288.5012 59892.9674 303.0690 52604.4661 59959.7910 300.1996 PRESSURE: 195300 0 0 0 0 0 0 0 0 0 GPRESSURE: 195300 0 0 0 0 0 0 0 0 0 PRESSAVG: 195300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195300 0 0 0 0 0 0 0 0 0 ENERGY: 195300 3882.5639 6563.0629 5465.2425 1240.2611 -41.0891 -1228.6701 0.0000 36618.5220 7278.7163 59778.6095 302.6621 52499.8933 59847.7665 300.0883 PRESSURE: 195400 0 0 0 0 0 0 0 0 0 GPRESSURE: 195400 0 0 0 0 0 0 0 0 0 PRESSAVG: 195400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195400 0 0 0 0 0 0 0 0 0 ENERGY: 195400 3959.7368 6709.4195 5456.8210 1236.1794 -42.3178 -1301.4159 0.0000 36642.8833 7181.2989 59842.6053 298.6113 52661.3063 59904.8318 299.3526 PRESSURE: 195500 0 0 0 0 0 0 0 0 0 GPRESSURE: 195500 0 0 0 0 0 0 0 0 0 PRESSAVG: 195500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195500 0 0 0 0 0 0 0 0 0 ENERGY: 195500 3955.5868 6584.4295 5453.9553 1288.2145 -40.2113 -1216.8071 0.0000 36670.1723 7219.2769 59914.6169 300.1905 52695.3399 59977.7006 300.7927 PRESSURE: 195600 0 0 0 0 0 0 0 0 0 GPRESSURE: 195600 0 0 0 0 0 0 0 0 0 PRESSAVG: 195600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195600 0 0 0 0 0 0 0 0 0 ENERGY: 195600 3855.5793 6699.5660 5479.3972 1225.1461 -39.2711 -1281.1946 0.0000 36658.2215 7269.7140 59867.1584 302.2878 52597.4444 59940.1852 299.9243 PRESSURE: 195700 0 0 0 0 0 0 0 0 0 GPRESSURE: 195700 0 0 0 0 0 0 0 0 0 PRESSAVG: 195700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195700 0 0 0 0 0 0 0 0 0 ENERGY: 195700 3920.3497 6608.1436 5385.9788 1280.2066 -39.7532 -1141.5280 0.0000 36656.6017 7132.7895 59802.7886 296.5942 52669.9992 59864.4187 299.0143 PRESSURE: 195800 0 0 0 0 0 0 0 0 0 GPRESSURE: 195800 0 0 0 0 0 0 0 0 0 PRESSAVG: 195800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195800 0 0 0 0 0 0 0 0 0 ENERGY: 195800 3942.8974 6625.0306 5398.8651 1188.9871 -40.1051 -1245.7269 0.0000 36670.1092 7240.2617 59780.3190 301.0631 52540.0574 59844.5024 299.1699 PRESSURE: 195900 0 0 0 0 0 0 0 0 0 GPRESSURE: 195900 0 0 0 0 0 0 0 0 0 PRESSAVG: 195900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195900 0 0 0 0 0 0 0 0 0 ENERGY: 195900 3871.6632 6701.8165 5437.6403 1227.2601 -40.4886 -1222.1700 0.0000 36674.8062 7073.6719 59724.1995 294.1360 52650.5276 59787.6800 298.8823 PRESSURE: 196000 0 0 0 0 0 0 0 0 0 GPRESSURE: 196000 0 0 0 0 0 0 0 0 0 PRESSAVG: 196000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196000 0 0 0 0 0 0 0 0 0 TIMING: 196000 CPU: 3996.73, 0.0203537/step Wall: 4013.72, 0.0204311/step, 1.73665 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 3948.4069 6571.4163 5414.7299 1245.2491 -38.9071 -1246.8175 0.0000 36673.1092 7235.1531 59802.3400 300.8507 52567.1868 59859.4254 299.4063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196100 0 0 0 0 0 0 0 0 0 GPRESSURE: 196100 0 0 0 0 0 0 0 0 0 PRESSAVG: 196100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196100 0 0 0 0 0 0 0 0 0 ENERGY: 196100 3865.6924 6768.1192 5426.7590 1221.6111 -39.0801 -1233.6725 0.0000 36661.4052 7220.4268 59891.2610 300.2383 52670.8342 59960.8020 299.9425 PRESSURE: 196200 0 0 0 0 0 0 0 0 0 GPRESSURE: 196200 0 0 0 0 0 0 0 0 0 PRESSAVG: 196200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196200 0 0 0 0 0 0 0 0 0 ENERGY: 196200 3882.9490 6556.6711 5442.7150 1255.0000 -42.6533 -1269.5057 0.0000 36659.4542 7318.7088 59803.3390 304.3251 52484.6302 59863.5126 300.4812 LDB: ============= START OF LOAD BALANCING ============== 4019.96 LDB: ============== END OF LOAD BALANCING =============== 4019.96 LDB: =============== DONE WITH MIGRATION ================ 4019.96 PRESSURE: 196300 0 0 0 0 0 0 0 0 0 GPRESSURE: 196300 0 0 0 0 0 0 0 0 0 PRESSAVG: 196300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196300 0 0 0 0 0 0 0 0 0 ENERGY: 196300 3991.0943 6671.3252 5429.3983 1235.6386 -41.1381 -1267.2149 0.0000 36691.9114 7191.7789 59902.7938 299.0471 52711.0149 59964.8505 300.8732 LDB: ============= START OF LOAD BALANCING ============== 4022.02 LDB: ============== END OF LOAD BALANCING =============== 4022.02 LDB: =============== DONE WITH MIGRATION ================ 4022.02 PRESSURE: 196400 0 0 0 0 0 0 0 0 0 GPRESSURE: 196400 0 0 0 0 0 0 0 0 0 PRESSAVG: 196400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196400 0 0 0 0 0 0 0 0 0 ENERGY: 196400 3997.0079 6622.0164 5403.0997 1240.6275 -42.3630 -1283.1680 0.0000 36703.7991 7279.8784 59920.8978 302.7104 52641.0195 59986.0091 301.2892 PRESSURE: 196500 0 0 0 0 0 0 0 0 0 GPRESSURE: 196500 0 0 0 0 0 0 0 0 0 PRESSAVG: 196500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196500 0 0 0 0 0 0 0 0 0 ENERGY: 196500 3940.4156 6718.9541 5414.9760 1247.3045 -43.0425 -1231.1040 0.0000 36685.6858 7218.6834 59951.8730 300.1658 52733.1895 60020.3234 301.4813 PRESSURE: 196600 0 0 0 0 0 0 0 0 0 GPRESSURE: 196600 0 0 0 0 0 0 0 0 0 PRESSAVG: 196600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196600 0 0 0 0 0 0 0 0 0 ENERGY: 196600 3958.4595 6642.7818 5406.0285 1213.7532 -40.3816 -1173.9451 0.0000 36661.0645 7291.3885 59959.1493 303.1890 52667.7608 60025.9479 302.9216 PRESSURE: 196700 0 0 0 0 0 0 0 0 0 GPRESSURE: 196700 0 0 0 0 0 0 0 0 0 PRESSAVG: 196700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196700 0 0 0 0 0 0 0 0 0 ENERGY: 196700 4012.0516 6599.8308 5430.1183 1244.4617 -40.4423 -1257.0211 0.0000 36662.0020 7271.9789 59922.9798 302.3819 52651.0010 59985.6877 302.5773 PRESSURE: 196800 0 0 0 0 0 0 0 0 0 GPRESSURE: 196800 0 0 0 0 0 0 0 0 0 PRESSAVG: 196800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196800 0 0 0 0 0 0 0 0 0 ENERGY: 196800 3954.2292 6719.6746 5437.7669 1235.6436 -42.4244 -1247.8403 0.0000 36657.8558 7276.5226 59991.4281 302.5709 52714.9054 60062.6267 301.6649 PRESSURE: 196900 0 0 0 0 0 0 0 0 0 GPRESSURE: 196900 0 0 0 0 0 0 0 0 0 PRESSAVG: 196900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196900 0 0 0 0 0 0 0 0 0 ENERGY: 196900 3918.5501 6728.7078 5455.0635 1207.6268 -40.6004 -1131.5004 0.0000 36638.9382 7103.5128 59880.2983 295.3768 52776.7856 59939.2089 301.7191 PRESSURE: 197000 0 0 0 0 0 0 0 0 0 GPRESSURE: 197000 0 0 0 0 0 0 0 0 0 PRESSAVG: 197000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197000 0 0 0 0 0 0 0 0 0 TIMING: 197000 CPU: 4017.03, 0.020299/step Wall: 4034.13, 0.0204124/step, 1.72939 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 3998.6129 6608.8188 5423.4579 1205.2245 -41.0744 -1269.3977 0.0000 36662.2768 7235.3042 59823.2231 300.8569 52587.9189 59893.0843 300.3366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197100 0 0 0 0 0 0 0 0 0 GPRESSURE: 197100 0 0 0 0 0 0 0 0 0 PRESSAVG: 197100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197100 0 0 0 0 0 0 0 0 0 ENERGY: 197100 3868.9316 6671.5549 5384.0419 1202.7843 -41.7412 -1156.9674 0.0000 36627.2756 7167.4173 59723.2971 298.0341 52555.8798 59787.5877 298.1491 PRESSURE: 197200 0 0 0 0 0 0 0 0 0 GPRESSURE: 197200 0 0 0 0 0 0 0 0 0 PRESSAVG: 197200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197200 0 0 0 0 0 0 0 0 0 ENERGY: 197200 3926.0553 6697.7131 5421.3242 1193.6943 -41.9665 -1177.0190 0.0000 36631.3894 7137.8163 59789.0071 296.8032 52651.1908 59848.9315 298.3142 PRESSURE: 197300 0 0 0 0 0 0 0 0 0 GPRESSURE: 197300 0 0 0 0 0 0 0 0 0 PRESSAVG: 197300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197300 0 0 0 0 0 0 0 0 0 ENERGY: 197300 3923.9745 6712.3411 5427.3037 1224.0903 -41.8489 -1224.4382 0.0000 36630.6642 7260.8022 59912.8890 301.9172 52652.0868 59983.1900 300.6703 PRESSURE: 197400 0 0 0 0 0 0 0 0 0 GPRESSURE: 197400 0 0 0 0 0 0 0 0 0 PRESSAVG: 197400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197400 0 0 0 0 0 0 0 0 0 ENERGY: 197400 3856.8118 6649.8849 5458.4328 1252.6347 -40.4751 -1122.1121 0.0000 36638.6874 7169.1508 59863.0151 298.1062 52693.8643 59923.5576 301.5243 PRESSURE: 197500 0 0 0 0 0 0 0 0 0 GPRESSURE: 197500 0 0 0 0 0 0 0 0 0 PRESSAVG: 197500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197500 0 0 0 0 0 0 0 0 0 ENERGY: 197500 3915.9103 6651.3931 5418.4737 1252.7671 -41.3483 -1203.2902 0.0000 36637.3089 7256.3426 59887.5572 301.7318 52631.2147 59953.0798 300.1874 PRESSURE: 197600 0 0 0 0 0 0 0 0 0 GPRESSURE: 197600 0 0 0 0 0 0 0 0 0 PRESSAVG: 197600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197600 0 0 0 0 0 0 0 0 0 ENERGY: 197600 3871.5300 6596.2247 5428.3549 1269.8451 -43.5944 -1193.6983 0.0000 36596.0867 7301.5205 59826.2692 303.6103 52524.7486 59894.8971 300.3831 PRESSURE: 197700 0 0 0 0 0 0 0 0 0 GPRESSURE: 197700 0 0 0 0 0 0 0 0 0 PRESSAVG: 197700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197700 0 0 0 0 0 0 0 0 0 ENERGY: 197700 3933.2913 6663.1961 5385.1801 1228.2585 -43.5472 -1201.8083 0.0000 36671.5153 7328.0528 59964.1386 304.7136 52636.0858 60031.3713 301.2716 PRESSURE: 197800 0 0 0 0 0 0 0 0 0 GPRESSURE: 197800 0 0 0 0 0 0 0 0 0 PRESSAVG: 197800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197800 0 0 0 0 0 0 0 0 0 ENERGY: 197800 3955.3542 6612.2244 5433.7523 1221.2354 -41.0471 -1288.5456 0.0000 36702.2232 7307.0868 59902.2836 303.8418 52595.1968 59970.2082 302.3121 PRESSURE: 197900 0 0 0 0 0 0 0 0 0 GPRESSURE: 197900 0 0 0 0 0 0 0 0 0 PRESSAVG: 197900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197900 0 0 0 0 0 0 0 0 0 ENERGY: 197900 3982.8755 6716.9196 5390.1544 1244.4924 -40.8750 -1309.8132 0.0000 36651.1512 7199.4339 59834.3389 299.3654 52634.9050 59896.4149 300.7497 PRESSURE: 198000 0 0 0 0 0 0 0 0 0 GPRESSURE: 198000 0 0 0 0 0 0 0 0 0 PRESSAVG: 198000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198000 0 0 0 0 0 0 0 0 0 TIMING: 198000 CPU: 4037.39, 0.0203625/step Wall: 4054.57, 0.0204392/step, 1.72598 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 3943.3375 6637.6153 5432.2808 1257.2232 -40.5635 -1272.6842 0.0000 36648.0610 7199.2969 59804.5668 299.3597 52605.2699 59871.2978 299.6849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 198100 0 0 0 0 0 0 0 0 0 GPRESSURE: 198100 0 0 0 0 0 0 0 0 0 PRESSAVG: 198100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198100 0 0 0 0 0 0 0 0 0 ENERGY: 198100 3830.1912 6669.6861 5450.4939 1266.3245 -39.7407 -1217.8474 0.0000 36627.4155 7143.2296 59729.7528 297.0283 52586.5232 59794.2519 298.9853 PRESSURE: 198200 0 0 0 0 0 0 0 0 0 GPRESSURE: 198200 0 0 0 0 0 0 0 0 0 PRESSAVG: 198200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198200 0 0 0 0 0 0 0 0 0 ENERGY: 198200 3866.0171 6602.3775 5428.0718 1226.0867 -40.5805 -1205.4250 0.0000 36648.7680 7152.3176 59677.6330 297.4062 52525.3154 59744.2971 298.0114 PRESSURE: 198300 0 0 0 0 0 0 0 0 0 GPRESSURE: 198300 0 0 0 0 0 0 0 0 0 PRESSAVG: 198300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198300 0 0 0 0 0 0 0 0 0 ENERGY: 198300 3904.2328 6680.2060 5377.1648 1247.6705 -41.1754 -1283.7994 0.0000 36657.0796 7160.9029 59702.2820 297.7632 52541.3791 59768.1466 296.9742 PRESSURE: 198400 0 0 0 0 0 0 0 0 0 GPRESSURE: 198400 0 0 0 0 0 0 0 0 0 PRESSAVG: 198400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198400 0 0 0 0 0 0 0 0 0 ENERGY: 198400 3880.2158 6672.3054 5412.0372 1197.1824 -39.9572 -1185.7721 0.0000 36662.6962 7171.0053 59769.7130 298.1833 52598.7077 59833.5811 297.6198 PRESSURE: 198500 0 0 0 0 0 0 0 0 0 GPRESSURE: 198500 0 0 0 0 0 0 0 0 0 PRESSAVG: 198500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198500 0 0 0 0 0 0 0 0 0 ENERGY: 198500 3971.0034 6662.3798 5385.1309 1283.2445 -40.9728 -1211.6792 0.0000 36647.8532 7133.3422 59830.3020 296.6172 52696.9598 59890.2090 298.6461 PRESSURE: 198600 0 0 0 0 0 0 0 0 0 GPRESSURE: 198600 0 0 0 0 0 0 0 0 0 PRESSAVG: 198600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198600 0 0 0 0 0 0 0 0 0 ENERGY: 198600 4020.9338 6515.2177 5418.0793 1250.8287 -41.3151 -1261.6086 0.0000 36652.9645 7264.5682 59819.6685 302.0738 52555.1003 59885.6271 300.3261 PRESSURE: 198700 0 0 0 0 0 0 0 0 0 GPRESSURE: 198700 0 0 0 0 0 0 0 0 0 PRESSAVG: 198700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198700 0 0 0 0 0 0 0 0 0 ENERGY: 198700 3976.0801 6760.4091 5382.6500 1202.0351 -39.4005 -1284.6477 0.0000 36651.6773 7164.8426 59813.6460 297.9270 52648.8033 59880.6937 299.2425 PRESSURE: 198800 0 0 0 0 0 0 0 0 0 GPRESSURE: 198800 0 0 0 0 0 0 0 0 0 PRESSAVG: 198800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198800 0 0 0 0 0 0 0 0 0 ENERGY: 198800 3912.6932 6664.4122 5351.2541 1213.3477 -40.3227 -1229.8229 0.0000 36650.1623 7304.6624 59826.3863 303.7410 52521.7239 59893.5862 299.1403 PRESSURE: 198900 0 0 0 0 0 0 0 0 0 GPRESSURE: 198900 0 0 0 0 0 0 0 0 0 PRESSAVG: 198900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198900 0 0 0 0 0 0 0 0 0 ENERGY: 198900 3901.9653 6648.3613 5423.2175 1293.6250 -39.8479 -1201.2041 0.0000 36637.7412 7252.0541 59915.9124 301.5534 52663.8583 59976.0486 301.8325 PRESSURE: 199000 0 0 0 0 0 0 0 0 0 GPRESSURE: 199000 0 0 0 0 0 0 0 0 0 PRESSAVG: 199000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199000 0 0 0 0 0 0 0 0 0 TIMING: 199000 CPU: 4057.71, 0.020319/step Wall: 4074.97, 0.0203943/step, 1.71652 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 3969.0546 6615.1701 5404.6043 1245.4529 -39.4038 -1203.8932 0.0000 36647.2142 7274.1752 59912.3743 302.4733 52638.1991 59972.2152 302.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 199100 0 0 0 0 0 0 0 0 0 GPRESSURE: 199100 0 0 0 0 0 0 0 0 0 PRESSAVG: 199100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199100 0 0 0 0 0 0 0 0 0 ENERGY: 199100 3937.3268 6586.8376 5436.3166 1240.8932 -39.7892 -1212.1222 0.0000 36646.8021 7268.9716 59865.2364 302.2569 52596.2648 59925.5988 301.9042 PRESSURE: 199200 0 0 0 0 0 0 0 0 0 GPRESSURE: 199200 0 0 0 0 0 0 0 0 0 PRESSAVG: 199200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199200 0 0 0 0 0 0 0 0 0 ENERGY: 199200 3877.0425 6587.1396 5400.5483 1283.7111 -37.1792 -1216.0553 0.0000 36637.5832 7406.9467 59939.7369 307.9941 52532.7902 60004.4193 301.8764 PRESSURE: 199300 0 0 0 0 0 0 0 0 0 GPRESSURE: 199300 0 0 0 0 0 0 0 0 0 PRESSAVG: 199300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199300 0 0 0 0 0 0 0 0 0 ENERGY: 199300 3998.2617 6604.6508 5448.3921 1207.1463 -37.0968 -1157.9924 0.0000 36672.1393 7208.1791 59943.6800 299.7290 52735.5008 60001.8419 301.7275 PRESSURE: 199400 0 0 0 0 0 0 0 0 0 GPRESSURE: 199400 0 0 0 0 0 0 0 0 0 PRESSAVG: 199400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199400 0 0 0 0 0 0 0 0 0 ENERGY: 199400 3946.3459 6610.6111 5432.2938 1249.8592 -38.7053 -1170.2230 0.0000 36617.9092 7301.7593 59949.8501 303.6203 52648.0908 60011.0357 302.3217 PRESSURE: 199500 0 0 0 0 0 0 0 0 0 GPRESSURE: 199500 0 0 0 0 0 0 0 0 0 PRESSAVG: 199500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199500 0 0 0 0 0 0 0 0 0 ENERGY: 199500 3924.2511 6796.8883 5419.6191 1216.4246 -38.3151 -1238.4957 0.0000 36638.3315 7210.0567 59928.7606 299.8071 52718.7039 59994.2275 302.0265 PRESSURE: 199600 0 0 0 0 0 0 0 0 0 GPRESSURE: 199600 0 0 0 0 0 0 0 0 0 PRESSAVG: 199600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199600 0 0 0 0 0 0 0 0 0 ENERGY: 199600 3960.6961 6681.2738 5378.9533 1206.3707 -38.8393 -1244.6137 0.0000 36656.6570 7321.4500 59921.9479 304.4390 52600.4979 59988.5250 301.5363 PRESSURE: 199700 0 0 0 0 0 0 0 0 0 GPRESSURE: 199700 0 0 0 0 0 0 0 0 0 PRESSAVG: 199700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199700 0 0 0 0 0 0 0 0 0 ENERGY: 199700 3918.3868 6653.9788 5443.9871 1275.3818 -40.3340 -1209.5218 0.0000 36633.0275 7255.8937 59930.7999 301.7131 52674.9062 59994.6370 302.1062 PRESSURE: 199800 0 0 0 0 0 0 0 0 0 GPRESSURE: 199800 0 0 0 0 0 0 0 0 0 PRESSAVG: 199800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199800 0 0 0 0 0 0 0 0 0 ENERGY: 199800 3957.3902 6604.0156 5489.5481 1222.7510 -39.3808 -1173.7242 0.0000 36604.2998 7285.2880 59950.1877 302.9354 52664.8997 60009.7568 302.7773 PRESSURE: 199900 0 0 0 0 0 0 0 0 0 GPRESSURE: 199900 0 0 0 0 0 0 0 0 0 PRESSAVG: 199900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199900 0 0 0 0 0 0 0 0 0 ENERGY: 199900 4014.6049 6734.1355 5458.8947 1208.3921 -39.7293 -1290.7567 0.0000 36608.1804 7294.3896 59988.1112 303.3138 52693.7216 60053.8305 303.2883 PRESSURE: 200000 0 0 0 0 0 0 0 0 0 GPRESSURE: 200000 0 0 0 0 0 0 0 0 0 PRESSAVG: 200000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200000 0 0 0 0 0 0 0 0 0 TIMING: 200000 CPU: 4078.01, 0.0203052/step Wall: 4095.41, 0.0204454/step, 1.71514 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 3920.7310 6659.2928 5476.0605 1203.2344 -39.4655 -1204.1402 0.0000 36619.8564 7325.0907 59960.6602 304.5904 52635.5695 60029.5478 302.2518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200100 0 0 0 0 0 0 0 0 0 GPRESSURE: 200100 0 0 0 0 0 0 0 0 0 PRESSAVG: 200100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200100 0 0 0 0 0 0 0 0 0 ENERGY: 200100 3863.5788 6630.4908 5418.8166 1254.9916 -39.8485 -1138.7942 0.0000 36618.8869 7316.2071 59924.3291 304.2210 52608.1219 59984.1911 303.2040 PRESSURE: 200200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200200 0 0 0 0 0 0 0 0 0 ENERGY: 200200 3956.0045 6679.2401 5423.7288 1215.7051 -40.5430 -1262.4837 0.0000 36658.6989 7304.9553 59935.3059 303.7532 52630.3506 60003.9723 301.1411 LDB: ============= START OF LOAD BALANCING ============== 4101.65 LDB: ============== END OF LOAD BALANCING =============== 4101.66 LDB: =============== DONE WITH MIGRATION ================ 4101.66 PRESSURE: 200300 0 0 0 0 0 0 0 0 0 GPRESSURE: 200300 0 0 0 0 0 0 0 0 0 PRESSAVG: 200300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200300 0 0 0 0 0 0 0 0 0 ENERGY: 200300 3938.7235 6625.1613 5395.3699 1218.4670 -39.7649 -1237.7748 0.0000 36649.7301 7241.1697 59791.0819 301.1008 52549.9122 59858.3216 301.1733 LDB: ============= START OF LOAD BALANCING ============== 4103.71 LDB: ============== END OF LOAD BALANCING =============== 4103.71 LDB: =============== DONE WITH MIGRATION ================ 4103.71 PRESSURE: 200400 0 0 0 0 0 0 0 0 0 GPRESSURE: 200400 0 0 0 0 0 0 0 0 0 PRESSAVG: 200400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200400 0 0 0 0 0 0 0 0 0 ENERGY: 200400 3866.6612 6698.4347 5355.9248 1262.2177 -38.2083 -1160.1020 0.0000 36625.8910 7131.1040 59741.9231 296.5241 52610.8192 59802.0264 298.5229 PRESSURE: 200500 0 0 0 0 0 0 0 0 0 GPRESSURE: 200500 0 0 0 0 0 0 0 0 0 PRESSAVG: 200500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200500 0 0 0 0 0 0 0 0 0 ENERGY: 200500 3961.2115 6645.4004 5448.7862 1198.5417 -39.6056 -1235.5884 0.0000 36658.8084 7181.2253 59818.7796 298.6082 52637.5543 59884.7212 299.5243 PRESSURE: 200600 0 0 0 0 0 0 0 0 0 GPRESSURE: 200600 0 0 0 0 0 0 0 0 0 PRESSAVG: 200600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200600 0 0 0 0 0 0 0 0 0 ENERGY: 200600 3899.1500 6624.2351 5402.3506 1245.9899 -37.3888 -1202.5025 0.0000 36645.5358 7227.9758 59805.3457 300.5522 52577.3699 59867.8692 298.6640 PRESSURE: 200700 0 0 0 0 0 0 0 0 0 GPRESSURE: 200700 0 0 0 0 0 0 0 0 0 PRESSAVG: 200700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200700 0 0 0 0 0 0 0 0 0 ENERGY: 200700 3898.6500 6615.5772 5416.3850 1249.8716 -39.1095 -1229.4173 0.0000 36661.7374 7206.3846 59780.0790 299.6544 52573.6944 59844.0957 299.2344 PRESSURE: 200800 0 0 0 0 0 0 0 0 0 GPRESSURE: 200800 0 0 0 0 0 0 0 0 0 PRESSAVG: 200800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200800 0 0 0 0 0 0 0 0 0 ENERGY: 200800 3885.7760 6791.4825 5364.4048 1240.9116 -39.0108 -1317.9787 0.0000 36694.7699 7244.1074 59864.4627 301.2230 52620.3553 59929.2952 298.9451 PRESSURE: 200900 0 0 0 0 0 0 0 0 0 GPRESSURE: 200900 0 0 0 0 0 0 0 0 0 PRESSAVG: 200900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200900 0 0 0 0 0 0 0 0 0 ENERGY: 200900 3846.6464 6664.0993 5416.8876 1231.8521 -37.4974 -1219.9889 0.0000 36667.6424 7273.4818 59843.1233 302.4444 52569.6415 59907.3640 299.9406 PRESSURE: 201000 0 0 0 0 0 0 0 0 0 GPRESSURE: 201000 0 0 0 0 0 0 0 0 0 PRESSAVG: 201000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201000 0 0 0 0 0 0 0 0 0 TIMING: 201000 CPU: 4098.32, 0.0203091/step Wall: 4115.81, 0.0203979/step, 1.70549 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 3841.5088 6613.7803 5438.6798 1227.0662 -39.2240 -1141.1358 0.0000 36637.2488 7275.6364 59853.5606 302.5340 52577.9242 59916.6254 299.9644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201100 0 0 0 0 0 0 0 0 0 GPRESSURE: 201100 0 0 0 0 0 0 0 0 0 PRESSAVG: 201100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201100 0 0 0 0 0 0 0 0 0 ENERGY: 201100 4003.0572 6576.2211 5400.4725 1252.1105 -40.9426 -1188.6308 0.0000 36629.1334 7149.6926 59781.1138 297.2971 52631.4212 59841.0747 299.2313 PRESSURE: 201200 0 0 0 0 0 0 0 0 0 GPRESSURE: 201200 0 0 0 0 0 0 0 0 0 PRESSAVG: 201200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201200 0 0 0 0 0 0 0 0 0 ENERGY: 201200 4031.5135 6590.7791 5408.1255 1227.3259 -40.6322 -1216.0270 0.0000 36619.1515 7259.4793 59879.7155 301.8622 52620.2362 59940.7583 300.3738 PRESSURE: 201300 0 0 0 0 0 0 0 0 0 GPRESSURE: 201300 0 0 0 0 0 0 0 0 0 PRESSAVG: 201300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201300 0 0 0 0 0 0 0 0 0 ENERGY: 201300 3949.7081 6734.6490 5401.1830 1215.5833 -40.6791 -1288.1439 0.0000 36659.8493 7132.6958 59764.8454 296.5903 52632.1496 59829.2885 300.5258 PRESSURE: 201400 0 0 0 0 0 0 0 0 0 GPRESSURE: 201400 0 0 0 0 0 0 0 0 0 PRESSAVG: 201400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201400 0 0 0 0 0 0 0 0 0 ENERGY: 201400 3936.3016 6645.3212 5422.7625 1260.6474 -39.9944 -1321.2819 0.0000 36668.3734 7150.1204 59722.2503 297.3148 52572.1299 59786.9413 297.6754 PRESSURE: 201500 0 0 0 0 0 0 0 0 0 GPRESSURE: 201500 0 0 0 0 0 0 0 0 0 PRESSAVG: 201500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201500 0 0 0 0 0 0 0 0 0 ENERGY: 201500 3895.1323 6615.1296 5426.7251 1240.2097 -41.3789 -1199.6470 0.0000 36611.7172 7211.7647 59759.6528 299.8781 52547.8880 59829.3343 299.0008 PRESSURE: 201600 0 0 0 0 0 0 0 0 0 GPRESSURE: 201600 0 0 0 0 0 0 0 0 0 PRESSAVG: 201600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201600 0 0 0 0 0 0 0 0 0 ENERGY: 201600 3940.6608 6661.3294 5413.4255 1249.8713 -40.7353 -1217.9000 0.0000 36629.2179 7191.3097 59827.1793 299.0276 52635.8696 59891.6299 298.2563 PRESSURE: 201700 0 0 0 0 0 0 0 0 0 GPRESSURE: 201700 0 0 0 0 0 0 0 0 0 PRESSAVG: 201700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201700 0 0 0 0 0 0 0 0 0 ENERGY: 201700 3811.0094 6749.1909 5440.5578 1242.0786 -40.8836 -1191.1402 0.0000 36678.3835 7123.2313 59812.4278 296.1967 52689.1964 59878.6167 298.7843 PRESSURE: 201800 0 0 0 0 0 0 0 0 0 GPRESSURE: 201800 0 0 0 0 0 0 0 0 0 PRESSAVG: 201800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201800 0 0 0 0 0 0 0 0 0 ENERGY: 201800 3877.9207 6667.6617 5418.9543 1231.8226 -39.7680 -1260.8879 0.0000 36689.5594 7166.0784 59751.3411 297.9784 52585.2627 59816.6443 298.0377 PRESSURE: 201900 0 0 0 0 0 0 0 0 0 GPRESSURE: 201900 0 0 0 0 0 0 0 0 0 PRESSAVG: 201900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201900 0 0 0 0 0 0 0 0 0 ENERGY: 201900 3880.9531 6624.5261 5412.8180 1224.5804 -40.0254 -1205.9133 0.0000 36689.5927 7218.5774 59805.1088 300.1614 52586.5315 59866.5977 299.6604 PRESSURE: 202000 0 0 0 0 0 0 0 0 0 GPRESSURE: 202000 0 0 0 0 0 0 0 0 0 PRESSAVG: 202000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202000 0 0 0 0 0 0 0 0 0 TIMING: 202000 CPU: 4118.62, 0.0203006/step Wall: 4136.19, 0.0203833/step, 1.69861 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 3970.8306 6541.4230 5428.8193 1232.9530 -39.4294 -1248.4808 0.0000 36674.1990 7184.0547 59744.3695 298.7259 52560.3148 59806.2986 298.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 202100 0 0 0 0 0 0 0 0 0 GPRESSURE: 202100 0 0 0 0 0 0 0 0 0 PRESSAVG: 202100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202100 0 0 0 0 0 0 0 0 0 ENERGY: 202100 3922.5704 6707.9399 5465.1673 1206.5473 -39.8606 -1270.3024 0.0000 36660.0557 7170.8968 59823.0142 298.1788 52652.1175 59886.5374 298.8420 PRESSURE: 202200 0 0 0 0 0 0 0 0 0 GPRESSURE: 202200 0 0 0 0 0 0 0 0 0 PRESSAVG: 202200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202200 0 0 0 0 0 0 0 0 0 ENERGY: 202200 3943.5911 6631.4783 5465.1767 1251.9446 -40.9983 -1249.3685 0.0000 36646.8149 7229.2711 59877.9098 300.6061 52648.6387 59937.5557 300.4412 PRESSURE: 202300 0 0 0 0 0 0 0 0 0 GPRESSURE: 202300 0 0 0 0 0 0 0 0 0 PRESSAVG: 202300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202300 0 0 0 0 0 0 0 0 0 ENERGY: 202300 3891.3459 6595.0823 5421.1124 1292.9227 -41.3826 -1256.7365 0.0000 36672.1028 7194.7728 59769.2196 299.1716 52574.4468 59828.5192 299.8100 PRESSURE: 202400 0 0 0 0 0 0 0 0 0 GPRESSURE: 202400 0 0 0 0 0 0 0 0 0 PRESSAVG: 202400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202400 0 0 0 0 0 0 0 0 0 ENERGY: 202400 3832.8111 6693.8875 5398.2575 1244.3736 -41.1015 -1151.4653 0.0000 36662.7297 7141.0730 59780.5656 296.9386 52639.4926 59843.3747 299.1777 PRESSURE: 202500 0 0 0 0 0 0 0 0 0 GPRESSURE: 202500 0 0 0 0 0 0 0 0 0 PRESSAVG: 202500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202500 0 0 0 0 0 0 0 0 0 ENERGY: 202500 3872.3466 6640.8258 5396.6144 1257.2901 -40.4963 -1241.9885 0.0000 36669.4570 7199.3430 59753.3922 299.3616 52554.0492 59810.5660 297.8932 PRESSURE: 202600 0 0 0 0 0 0 0 0 0 GPRESSURE: 202600 0 0 0 0 0 0 0 0 0 PRESSAVG: 202600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202600 0 0 0 0 0 0 0 0 0 ENERGY: 202600 3913.7439 6539.5722 5428.5138 1287.4723 -40.5415 -1236.1428 0.0000 36674.9843 7216.5600 59784.1622 300.0775 52567.6022 59845.9970 299.0300 PRESSURE: 202700 0 0 0 0 0 0 0 0 0 GPRESSURE: 202700 0 0 0 0 0 0 0 0 0 PRESSAVG: 202700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202700 0 0 0 0 0 0 0 0 0 ENERGY: 202700 3869.0102 6666.1538 5383.2184 1247.1207 -38.0850 -1197.8947 0.0000 36658.8854 7133.2575 59721.6664 296.6137 52588.4089 59783.0152 298.2206 PRESSURE: 202800 0 0 0 0 0 0 0 0 0 GPRESSURE: 202800 0 0 0 0 0 0 0 0 0 PRESSAVG: 202800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202800 0 0 0 0 0 0 0 0 0 ENERGY: 202800 3907.7132 6602.5264 5403.3632 1297.3856 -40.7821 -1289.7596 0.0000 36666.4597 7170.6164 59717.5227 298.1671 52546.9064 59781.1073 297.8619 PRESSURE: 202900 0 0 0 0 0 0 0 0 0 GPRESSURE: 202900 0 0 0 0 0 0 0 0 0 PRESSAVG: 202900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202900 0 0 0 0 0 0 0 0 0 ENERGY: 202900 3893.2149 6668.7685 5463.7766 1230.5489 -42.1374 -1252.6998 0.0000 36638.2465 7144.5751 59744.2933 297.0843 52599.7181 59803.8886 297.4937 PRESSURE: 203000 0 0 0 0 0 0 0 0 0 GPRESSURE: 203000 0 0 0 0 0 0 0 0 0 PRESSAVG: 203000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203000 0 0 0 0 0 0 0 0 0 TIMING: 203000 CPU: 4138.92, 0.0202916/step Wall: 4156.56, 0.0203667/step, 1.69157 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 203000 3868.4151 6657.9302 5388.7839 1242.9032 -42.1036 -1193.2659 0.0000 36618.2027 7215.3080 59756.1736 300.0255 52540.8656 59819.6517 298.9882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 203000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 203000 WRITING COORDINATES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 203100 0 0 0 0 0 0 0 0 0 GPRESSURE: 203100 0 0 0 0 0 0 0 0 0 PRESSAVG: 203100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203100 0 0 0 0 0 0 0 0 0 ENERGY: 203100 3847.0862 6619.6322 5394.6678 1223.8842 -42.1407 -1183.7996 0.0000 36630.7325 7199.2947 59689.3573 299.3596 52490.0626 59755.2943 299.1653 PRESSURE: 203200 0 0 0 0 0 0 0 0 0 GPRESSURE: 203200 0 0 0 0 0 0 0 0 0 PRESSAVG: 203200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203200 0 0 0 0 0 0 0 0 0 ENERGY: 203200 3838.5849 6540.0305 5415.3352 1244.8811 -39.8234 -1173.8815 0.0000 36645.1376 7146.6025 59616.8668 297.1686 52470.2643 59673.4408 296.2125 PRESSURE: 203300 0 0 0 0 0 0 0 0 0 GPRESSURE: 203300 0 0 0 0 0 0 0 0 0 PRESSAVG: 203300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203300 0 0 0 0 0 0 0 0 0 ENERGY: 203300 3794.2134 6641.3856 5376.3961 1249.6851 -40.3871 -1215.4493 0.0000 36662.4414 7239.2709 59707.5560 301.0219 52468.2851 59767.3737 295.8734 PRESSURE: 203400 0 0 0 0 0 0 0 0 0 GPRESSURE: 203400 0 0 0 0 0 0 0 0 0 PRESSAVG: 203400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203400 0 0 0 0 0 0 0 0 0 ENERGY: 203400 3885.0175 6643.8823 5395.6751 1252.4091 -39.1763 -1195.2965 0.0000 36648.3546 7109.2479 59700.1136 295.6153 52590.8658 59761.2961 296.9938 PRESSURE: 203500 0 0 0 0 0 0 0 0 0 GPRESSURE: 203500 0 0 0 0 0 0 0 0 0 PRESSAVG: 203500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203500 0 0 0 0 0 0 0 0 0 ENERGY: 203500 3972.1068 6593.3740 5404.2929 1224.5824 -39.0315 -1256.7493 0.0000 36664.7062 7160.5909 59723.8723 297.7502 52563.2814 59787.5086 297.3144 PRESSURE: 203600 0 0 0 0 0 0 0 0 0 GPRESSURE: 203600 0 0 0 0 0 0 0 0 0 PRESSAVG: 203600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203600 0 0 0 0 0 0 0 0 0 ENERGY: 203600 3897.9036 6616.5987 5420.0107 1256.1372 -41.0455 -1211.5023 0.0000 36661.5292 7106.0938 59705.7253 295.4841 52599.6315 59767.0468 296.4120 PRESSURE: 203700 0 0 0 0 0 0 0 0 0 GPRESSURE: 203700 0 0 0 0 0 0 0 0 0 PRESSAVG: 203700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203700 0 0 0 0 0 0 0 0 0 ENERGY: 203700 3881.6080 6609.1331 5438.6022 1219.4747 -41.2333 -1248.1440 0.0000 36669.7579 7163.2432 59692.4418 297.8605 52529.1985 59756.2301 297.0619 PRESSURE: 203800 0 0 0 0 0 0 0 0 0 GPRESSURE: 203800 0 0 0 0 0 0 0 0 0 PRESSAVG: 203800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203800 0 0 0 0 0 0 0 0 0 ENERGY: 203800 3869.7787 6577.8538 5458.9503 1278.2533 -40.0865 -1221.7033 0.0000 36654.0448 7114.2576 59691.3487 295.8236 52577.0911 59753.2853 297.3509 PRESSURE: 203900 0 0 0 0 0 0 0 0 0 GPRESSURE: 203900 0 0 0 0 0 0 0 0 0 PRESSAVG: 203900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203900 0 0 0 0 0 0 0 0 0 ENERGY: 203900 3926.5838 6561.1017 5405.5124 1265.8502 -40.9854 -1263.5703 0.0000 36664.4011 7214.6051 59733.4986 299.9962 52518.8936 59797.5665 297.1201 PRESSURE: 204000 0 0 0 0 0 0 0 0 0 GPRESSURE: 204000 0 0 0 0 0 0 0 0 0 PRESSAVG: 204000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204000 0 0 0 0 0 0 0 0 0 TIMING: 204000 CPU: 4159.18, 0.0202681/step Wall: 4176.92, 0.0203641/step, 1.68569 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 204000 3966.3084 6601.3315 5383.0311 1245.4551 -41.8408 -1263.3504 0.0000 36677.8266 7166.9579 59735.7193 298.0150 52568.7614 59793.4285 297.4593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 204000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 204000 WRITING COORDINATES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 204100 0 0 0 0 0 0 0 0 0 GPRESSURE: 204100 0 0 0 0 0 0 0 0 0 PRESSAVG: 204100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204100 0 0 0 0 0 0 0 0 0 ENERGY: 204100 3880.6939 6613.0275 5467.7761 1268.2224 -41.6370 -1234.4012 0.0000 36652.4627 7195.0922 59801.2366 299.1849 52606.1444 59859.4917 298.5421 PRESSURE: 204200 0 0 0 0 0 0 0 0 0 GPRESSURE: 204200 0 0 0 0 0 0 0 0 0 PRESSAVG: 204200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204200 0 0 0 0 0 0 0 0 0 ENERGY: 204200 3938.0006 6746.2166 5391.9095 1215.9252 -41.9415 -1267.5982 0.0000 36641.1716 7315.0707 59938.7546 304.1738 52623.6839 60003.6859 301.1323 LDB: ============= START OF LOAD BALANCING ============== 4183.17 LDB: ============== END OF LOAD BALANCING =============== 4183.17 LDB: =============== DONE WITH MIGRATION ================ 4183.17 PRESSURE: 204300 0 0 0 0 0 0 0 0 0 GPRESSURE: 204300 0 0 0 0 0 0 0 0 0 PRESSAVG: 204300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204300 0 0 0 0 0 0 0 0 0 ENERGY: 204300 3941.0731 6655.7611 5398.5520 1218.7310 -42.0893 -1229.1590 0.0000 36632.8481 7216.1676 59791.8845 300.0612 52575.7169 59853.6358 300.6546 LDB: ============= START OF LOAD BALANCING ============== 4185.23 LDB: ============== END OF LOAD BALANCING =============== 4185.23 LDB: =============== DONE WITH MIGRATION ================ 4185.23 PRESSURE: 204400 0 0 0 0 0 0 0 0 0 GPRESSURE: 204400 0 0 0 0 0 0 0 0 0 PRESSAVG: 204400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204400 0 0 0 0 0 0 0 0 0 ENERGY: 204400 3918.9963 6710.8329 5404.3871 1230.8436 -42.1034 -1187.5533 0.0000 36641.8179 7087.9156 59765.1366 294.7283 52677.2210 59826.0052 298.8864 PRESSURE: 204500 0 0 0 0 0 0 0 0 0 GPRESSURE: 204500 0 0 0 0 0 0 0 0 0 PRESSAVG: 204500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204500 0 0 0 0 0 0 0 0 0 ENERGY: 204500 3937.7554 6707.9355 5440.3996 1233.1526 -43.9651 -1277.8978 0.0000 36650.1146 7168.1478 59815.6426 298.0645 52647.4948 59874.2366 298.6093 PRESSURE: 204600 0 0 0 0 0 0 0 0 0 GPRESSURE: 204600 0 0 0 0 0 0 0 0 0 PRESSAVG: 204600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204600 0 0 0 0 0 0 0 0 0 ENERGY: 204600 3923.5059 6589.8680 5353.6491 1233.2724 -42.8834 -1187.8251 0.0000 36635.0277 7268.1769 59772.7915 302.2238 52504.6147 59835.3051 299.5920 PRESSURE: 204700 0 0 0 0 0 0 0 0 0 GPRESSURE: 204700 0 0 0 0 0 0 0 0 0 PRESSAVG: 204700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204700 0 0 0 0 0 0 0 0 0 ENERGY: 204700 3898.8153 6692.3717 5373.7208 1229.8632 -41.6036 -1234.6812 0.0000 36639.2380 7172.9130 59730.6371 298.2626 52557.7241 59792.4005 299.1266 PRESSURE: 204800 0 0 0 0 0 0 0 0 0 GPRESSURE: 204800 0 0 0 0 0 0 0 0 0 PRESSAVG: 204800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204800 0 0 0 0 0 0 0 0 0 ENERGY: 204800 3913.6348 6588.1851 5410.5559 1260.5273 -42.5871 -1206.7592 0.0000 36644.5204 7187.8287 59755.9060 298.8828 52568.0772 59815.7526 298.1317 PRESSURE: 204900 0 0 0 0 0 0 0 0 0 GPRESSURE: 204900 0 0 0 0 0 0 0 0 0 PRESSAVG: 204900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204900 0 0 0 0 0 0 0 0 0 ENERGY: 204900 3966.7068 6613.5800 5440.4558 1192.8324 -42.7935 -1206.6484 0.0000 36638.1555 7160.3869 59762.6755 297.7417 52602.2886 59818.3499 298.6928 PRESSURE: 205000 0 0 0 0 0 0 0 0 0 GPRESSURE: 205000 0 0 0 0 0 0 0 0 0 PRESSAVG: 205000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205000 0 0 0 0 0 0 0 0 0 TIMING: 205000 CPU: 4179.55, 0.020368/step Wall: 4197.37, 0.0204443/step, 1.68666 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 205000 3883.7665 6599.5137 5430.2949 1248.0720 -43.1554 -1193.5529 0.0000 36616.8405 7267.9221 59809.7015 302.2133 52541.7794 59878.7240 298.2430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 205100 0 0 0 0 0 0 0 0 0 GPRESSURE: 205100 0 0 0 0 0 0 0 0 0 PRESSAVG: 205100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205100 0 0 0 0 0 0 0 0 0 ENERGY: 205100 3920.7942 6670.9000 5368.8324 1276.3154 -40.6287 -1240.9051 0.0000 36642.4787 7249.7665 59847.5533 301.4583 52597.7869 59914.5976 299.7014 PRESSURE: 205200 0 0 0 0 0 0 0 0 0 GPRESSURE: 205200 0 0 0 0 0 0 0 0 0 PRESSAVG: 205200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205200 0 0 0 0 0 0 0 0 0 ENERGY: 205200 3968.9913 6679.2145 5402.6416 1207.0420 -42.0134 -1227.3719 0.0000 36605.4023 7273.0875 59866.9939 302.4280 52593.9064 59932.1098 301.4062 PRESSURE: 205300 0 0 0 0 0 0 0 0 0 GPRESSURE: 205300 0 0 0 0 0 0 0 0 0 PRESSAVG: 205300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205300 0 0 0 0 0 0 0 0 0 ENERGY: 205300 3943.7302 6688.4831 5433.2160 1218.6972 -42.4421 -1217.0988 0.0000 36607.5691 7234.7757 59866.9303 300.8350 52632.1546 59932.0377 300.6203 PRESSURE: 205400 0 0 0 0 0 0 0 0 0 GPRESSURE: 205400 0 0 0 0 0 0 0 0 0 PRESSAVG: 205400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205400 0 0 0 0 0 0 0 0 0 ENERGY: 205400 3803.8630 6582.3936 5473.5515 1263.4232 -42.2883 -1154.1820 0.0000 36628.2162 7340.6044 59895.5815 305.2355 52554.9771 59964.2485 301.7268 PRESSURE: 205500 0 0 0 0 0 0 0 0 0 GPRESSURE: 205500 0 0 0 0 0 0 0 0 0 PRESSAVG: 205500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205500 0 0 0 0 0 0 0 0 0 ENERGY: 205500 3976.7657 6640.8683 5373.1299 1235.9330 -40.9402 -1272.0199 0.0000 36646.8643 7167.1584 59727.7595 298.0233 52560.6011 59799.5814 300.0530 PRESSURE: 205600 0 0 0 0 0 0 0 0 0 GPRESSURE: 205600 0 0 0 0 0 0 0 0 0 PRESSAVG: 205600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205600 0 0 0 0 0 0 0 0 0 ENERGY: 205600 3952.7849 6667.9824 5391.7286 1220.6768 -42.2905 -1268.7980 0.0000 36660.5501 7108.5461 59691.1804 295.5861 52582.6343 59761.6161 298.0394 PRESSURE: 205700 0 0 0 0 0 0 0 0 0 GPRESSURE: 205700 0 0 0 0 0 0 0 0 0 PRESSAVG: 205700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205700 0 0 0 0 0 0 0 0 0 ENERGY: 205700 3925.4105 6582.7972 5387.8946 1260.8916 -41.9447 -1326.1670 0.0000 36684.3988 7186.2885 59659.5696 298.8188 52473.2810 59723.2652 295.9805 PRESSURE: 205800 0 0 0 0 0 0 0 0 0 GPRESSURE: 205800 0 0 0 0 0 0 0 0 0 PRESSAVG: 205800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205800 0 0 0 0 0 0 0 0 0 ENERGY: 205800 3917.8111 6570.6335 5487.6136 1232.2441 -40.1391 -1234.9041 0.0000 36668.0265 7118.5961 59719.8818 296.0040 52601.2857 59786.2058 297.2387 PRESSURE: 205900 0 0 0 0 0 0 0 0 0 GPRESSURE: 205900 0 0 0 0 0 0 0 0 0 PRESSAVG: 205900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205900 0 0 0 0 0 0 0 0 0 ENERGY: 205900 3898.7802 6581.7262 5464.1858 1236.0732 -41.1112 -1187.0895 0.0000 36660.7203 7217.7647 59831.0496 300.1276 52613.2850 59892.8406 298.7710 PRESSURE: 206000 0 0 0 0 0 0 0 0 0 GPRESSURE: 206000 0 0 0 0 0 0 0 0 0 PRESSAVG: 206000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206000 0 0 0 0 0 0 0 0 0 TIMING: 206000 CPU: 4199.92, 0.0203664/step Wall: 4217.81, 0.0204425/step, 1.68083 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 206000 3885.0490 6605.1267 5414.9331 1268.1768 -40.4371 -1245.5456 0.0000 36679.4650 7142.2998 59709.0675 296.9896 52566.7678 59769.1591 298.5488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 206000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 206000 WRITING COORDINATES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 206100 0 0 0 0 0 0 0 0 0 GPRESSURE: 206100 0 0 0 0 0 0 0 0 0 PRESSAVG: 206100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206100 0 0 0 0 0 0 0 0 0 ENERGY: 206100 3930.7803 6644.0131 5371.3172 1245.0176 -42.4195 -1260.8244 0.0000 36663.1856 7127.7233 59678.7930 296.3835 52551.0697 59739.0178 296.9890 PRESSURE: 206200 0 0 0 0 0 0 0 0 0 GPRESSURE: 206200 0 0 0 0 0 0 0 0 0 PRESSAVG: 206200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206200 0 0 0 0 0 0 0 0 0 ENERGY: 206200 3914.6072 6606.8938 5395.8417 1282.3589 -43.5592 -1199.9082 0.0000 36667.4906 7171.4920 59795.2169 298.2035 52623.7249 59855.0247 297.6890 PRESSURE: 206300 0 0 0 0 0 0 0 0 0 GPRESSURE: 206300 0 0 0 0 0 0 0 0 0 PRESSAVG: 206300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206300 0 0 0 0 0 0 0 0 0 ENERGY: 206300 3824.2194 6649.5485 5404.4911 1256.7213 -41.8644 -1240.9179 0.0000 36672.2566 7197.3309 59721.7855 299.2779 52524.4546 59784.8511 299.3391 PRESSURE: 206400 0 0 0 0 0 0 0 0 0 GPRESSURE: 206400 0 0 0 0 0 0 0 0 0 PRESSAVG: 206400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206400 0 0 0 0 0 0 0 0 0 ENERGY: 206400 3827.2377 6630.5570 5474.8223 1253.4862 -42.1030 -1257.9220 0.0000 36695.2713 7131.2391 59712.5886 296.5297 52581.3495 59780.3590 297.6680 PRESSURE: 206500 0 0 0 0 0 0 0 0 0 GPRESSURE: 206500 0 0 0 0 0 0 0 0 0 PRESSAVG: 206500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206500 0 0 0 0 0 0 0 0 0 ENERGY: 206500 3876.3144 6605.5296 5405.0488 1259.0911 -41.6561 -1223.1158 0.0000 36681.4289 7255.8492 59818.4900 301.7112 52562.6408 59877.0467 298.3506 PRESSURE: 206600 0 0 0 0 0 0 0 0 0 GPRESSURE: 206600 0 0 0 0 0 0 0 0 0 PRESSAVG: 206600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206600 0 0 0 0 0 0 0 0 0 ENERGY: 206600 3880.7778 6769.6680 5430.6235 1226.9310 -41.5090 -1249.6596 0.0000 36685.1438 7178.4112 59880.3867 298.4912 52701.9755 59939.0230 300.6610 PRESSURE: 206700 0 0 0 0 0 0 0 0 0 GPRESSURE: 206700 0 0 0 0 0 0 0 0 0 PRESSAVG: 206700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206700 0 0 0 0 0 0 0 0 0 ENERGY: 206700 3924.5269 6629.5887 5401.7752 1244.9088 -43.2044 -1194.4771 0.0000 36666.5868 7233.1345 59862.8395 300.7667 52629.7050 59926.5717 300.3818 PRESSURE: 206800 0 0 0 0 0 0 0 0 0 GPRESSURE: 206800 0 0 0 0 0 0 0 0 0 PRESSAVG: 206800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206800 0 0 0 0 0 0 0 0 0 ENERGY: 206800 3924.0876 6613.9761 5455.2615 1284.5650 -40.5382 -1220.3510 0.0000 36641.7533 7196.9066 59855.6609 299.2603 52658.7543 59909.7541 300.1253 PRESSURE: 206900 0 0 0 0 0 0 0 0 0 GPRESSURE: 206900 0 0 0 0 0 0 0 0 0 PRESSAVG: 206900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206900 0 0 0 0 0 0 0 0 0 ENERGY: 206900 3868.8860 6675.5437 5477.6036 1232.0325 -39.8585 -1229.3618 0.0000 36627.3877 7190.5728 59802.8059 298.9969 52612.2331 59871.8356 299.9320 PRESSURE: 207000 0 0 0 0 0 0 0 0 0 GPRESSURE: 207000 0 0 0 0 0 0 0 0 0 PRESSAVG: 207000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207000 0 0 0 0 0 0 0 0 0 TIMING: 207000 CPU: 4220.22, 0.0203012/step Wall: 4238.2, 0.0203882/step, 1.6707 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 207000 3975.1146 6679.6641 5438.3103 1288.3350 -40.4430 -1286.3752 0.0000 36623.6479 7190.9189 59869.1725 299.0113 52678.2536 59933.4150 301.1544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 207000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 207000 WRITING COORDINATES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 207100 0 0 0 0 0 0 0 0 0 GPRESSURE: 207100 0 0 0 0 0 0 0 0 0 PRESSAVG: 207100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207100 0 0 0 0 0 0 0 0 0 ENERGY: 207100 3853.4980 6664.4092 5462.2871 1243.3345 -40.9569 -1226.4716 0.0000 36629.4879 7244.4726 59830.0608 301.2382 52585.5882 59899.9079 300.4935 PRESSURE: 207200 0 0 0 0 0 0 0 0 0 GPRESSURE: 207200 0 0 0 0 0 0 0 0 0 PRESSAVG: 207200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207200 0 0 0 0 0 0 0 0 0 ENERGY: 207200 3885.8059 6657.0283 5453.5588 1234.4891 -40.7729 -1217.5304 0.0000 36645.8343 7076.4263 59694.8394 294.2505 52618.4131 59755.2978 298.6137 PRESSURE: 207300 0 0 0 0 0 0 0 0 0 GPRESSURE: 207300 0 0 0 0 0 0 0 0 0 PRESSAVG: 207300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207300 0 0 0 0 0 0 0 0 0 ENERGY: 207300 3877.9386 6567.3811 5449.9815 1201.2871 -39.8346 -1167.6746 0.0000 36637.4514 7177.2991 59703.8297 298.4450 52526.5305 59767.6511 297.0985 PRESSURE: 207400 0 0 0 0 0 0 0 0 0 GPRESSURE: 207400 0 0 0 0 0 0 0 0 0 PRESSAVG: 207400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207400 0 0 0 0 0 0 0 0 0 ENERGY: 207400 3867.6857 6606.9184 5436.6331 1282.5185 -41.1044 -1166.8955 0.0000 36620.1617 7115.6949 59721.6125 295.8834 52605.9176 59783.5152 297.9754 PRESSURE: 207500 0 0 0 0 0 0 0 0 0 GPRESSURE: 207500 0 0 0 0 0 0 0 0 0 PRESSAVG: 207500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207500 0 0 0 0 0 0 0 0 0 ENERGY: 207500 3945.5254 6588.7722 5490.7689 1247.2542 -40.6800 -1198.0743 0.0000 36612.0021 7162.8361 59808.4046 297.8436 52645.5685 59862.3721 299.2297 PRESSURE: 207600 0 0 0 0 0 0 0 0 0 GPRESSURE: 207600 0 0 0 0 0 0 0 0 0 PRESSAVG: 207600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207600 0 0 0 0 0 0 0 0 0 ENERGY: 207600 3929.4088 6651.6752 5421.6641 1256.5357 -41.7610 -1212.8135 0.0000 36613.5978 7227.1595 59845.4667 300.5183 52618.3071 59907.3308 299.8225 PRESSURE: 207700 0 0 0 0 0 0 0 0 0 GPRESSURE: 207700 0 0 0 0 0 0 0 0 0 PRESSAVG: 207700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207700 0 0 0 0 0 0 0 0 0 ENERGY: 207700 3823.6694 6737.7893 5455.2318 1236.2974 -39.5686 -1236.9745 0.0000 36639.2670 7151.0957 59766.8074 297.3554 52615.7117 59826.2737 298.8362 PRESSURE: 207800 0 0 0 0 0 0 0 0 0 GPRESSURE: 207800 0 0 0 0 0 0 0 0 0 PRESSAVG: 207800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207800 0 0 0 0 0 0 0 0 0 ENERGY: 207800 3936.1425 6620.0450 5418.9840 1219.2260 -40.3662 -1141.6803 0.0000 36631.3631 7041.1025 59684.8167 292.7817 52643.7142 59744.4270 297.4807 PRESSURE: 207900 0 0 0 0 0 0 0 0 0 GPRESSURE: 207900 0 0 0 0 0 0 0 0 0 PRESSAVG: 207900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207900 0 0 0 0 0 0 0 0 0 ENERGY: 207900 3843.7223 6665.7818 5430.2272 1201.5436 -40.0615 -1227.2390 0.0000 36662.0845 7084.4974 59620.5563 294.5861 52536.0590 59684.2177 296.6691 PRESSURE: 208000 0 0 0 0 0 0 0 0 0 GPRESSURE: 208000 0 0 0 0 0 0 0 0 0 PRESSAVG: 208000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208000 0 0 0 0 0 0 0 0 0 TIMING: 208000 CPU: 4240.52, 0.0202991/step Wall: 4258.59, 0.0203884/step, 1.66505 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 208000 3882.7098 6527.5385 5397.8358 1320.2104 -39.2157 -1211.3300 0.0000 36659.4993 7179.8603 59717.1084 298.5515 52537.2480 59781.3672 296.4597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 208000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 208000 WRITING COORDINATES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 208100 0 0 0 0 0 0 0 0 0 GPRESSURE: 208100 0 0 0 0 0 0 0 0 0 PRESSAVG: 208100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208100 0 0 0 0 0 0 0 0 0 ENERGY: 208100 3832.0692 6663.7899 5348.6331 1229.2625 -40.7867 -1213.0609 0.0000 36657.9653 7163.6860 59641.5583 297.8789 52477.8724 59706.6579 296.2578 PRESSURE: 208200 0 0 0 0 0 0 0 0 0 GPRESSURE: 208200 0 0 0 0 0 0 0 0 0 PRESSAVG: 208200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208200 0 0 0 0 0 0 0 0 0 ENERGY: 208200 3948.5647 6652.6446 5391.4958 1240.5223 -41.9581 -1259.1186 0.0000 36667.5647 7058.1944 59657.9098 293.4924 52599.7154 59722.3246 295.4253 LDB: ============= START OF LOAD BALANCING ============== 4264.83 LDB: ============== END OF LOAD BALANCING =============== 4264.83 LDB: =============== DONE WITH MIGRATION ================ 4264.83 PRESSURE: 208300 0 0 0 0 0 0 0 0 0 GPRESSURE: 208300 0 0 0 0 0 0 0 0 0 PRESSAVG: 208300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208300 0 0 0 0 0 0 0 0 0 ENERGY: 208300 3927.4002 6579.4552 5409.6398 1232.0110 -41.9101 -1235.7408 0.0000 36671.5176 7160.8915 59703.2642 297.7627 52542.3727 59759.9277 296.4008 LDB: ============= START OF LOAD BALANCING ============== 4266.89 LDB: ============== END OF LOAD BALANCING =============== 4266.89 LDB: =============== DONE WITH MIGRATION ================ 4266.89 PRESSURE: 208400 0 0 0 0 0 0 0 0 0 GPRESSURE: 208400 0 0 0 0 0 0 0 0 0 PRESSAVG: 208400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208400 0 0 0 0 0 0 0 0 0 ENERGY: 208400 3873.2532 6570.1431 5473.3439 1313.4115 -42.8927 -1237.1598 0.0000 36637.4012 7095.9888 59683.4893 295.0640 52587.5005 59746.4470 297.7552 PRESSURE: 208500 0 0 0 0 0 0 0 0 0 GPRESSURE: 208500 0 0 0 0 0 0 0 0 0 PRESSAVG: 208500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208500 0 0 0 0 0 0 0 0 0 ENERGY: 208500 3972.1646 6544.7123 5427.2919 1256.9556 -43.3165 -1264.9503 0.0000 36646.6843 7156.4251 59695.9670 297.5770 52539.5419 59764.0764 297.1394 PRESSURE: 208600 0 0 0 0 0 0 0 0 0 GPRESSURE: 208600 0 0 0 0 0 0 0 0 0 PRESSAVG: 208600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208600 0 0 0 0 0 0 0 0 0 ENERGY: 208600 3893.2162 6581.7102 5350.7032 1243.9772 -43.9800 -1219.5723 0.0000 36633.7431 7283.1709 59722.9686 302.8473 52439.7976 59787.5363 297.1073 PRESSURE: 208700 0 0 0 0 0 0 0 0 0 GPRESSURE: 208700 0 0 0 0 0 0 0 0 0 PRESSAVG: 208700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208700 0 0 0 0 0 0 0 0 0 ENERGY: 208700 3995.4974 6483.5669 5462.0885 1276.4462 -41.3982 -1209.5350 0.0000 36640.1048 7187.9511 59794.7216 298.8879 52606.7706 59853.4143 299.5392 PRESSURE: 208800 0 0 0 0 0 0 0 0 0 GPRESSURE: 208800 0 0 0 0 0 0 0 0 0 PRESSAVG: 208800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208800 0 0 0 0 0 0 0 0 0 ENERGY: 208800 3964.4853 6575.7966 5400.3091 1184.6726 -43.4005 -1283.3049 0.0000 36656.1773 7226.8941 59681.6296 300.5072 52454.7355 59746.1601 298.1271 PRESSURE: 208900 0 0 0 0 0 0 0 0 0 GPRESSURE: 208900 0 0 0 0 0 0 0 0 0 PRESSAVG: 208900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208900 0 0 0 0 0 0 0 0 0 ENERGY: 208900 3935.1528 6530.7860 5413.7896 1258.9101 -42.3381 -1272.9478 0.0000 36662.8489 7172.8131 59659.0147 298.2584 52486.2016 59723.5538 296.3290 PRESSURE: 209000 0 0 0 0 0 0 0 0 0 GPRESSURE: 209000 0 0 0 0 0 0 0 0 0 PRESSAVG: 209000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209000 0 0 0 0 0 0 0 0 0 TIMING: 209000 CPU: 4260.89, 0.0203723/step Wall: 4279.03, 0.0204473/step, 1.66418 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 209000 3824.6220 6705.4879 5441.3813 1250.9287 -40.1682 -1224.0550 0.0000 36641.4021 7075.0791 59674.6780 294.1945 52599.5989 59743.4920 296.8095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 209000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 209000 WRITING COORDINATES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 209100 0 0 0 0 0 0 0 0 0 GPRESSURE: 209100 0 0 0 0 0 0 0 0 0 PRESSAVG: 209100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209100 0 0 0 0 0 0 0 0 0 ENERGY: 209100 3942.2577 6598.6279 5424.1713 1249.8157 -40.3874 -1231.9429 0.0000 36677.3967 7132.7281 59752.6672 296.5916 52619.9391 59812.5967 297.8161 PRESSURE: 209200 0 0 0 0 0 0 0 0 0 GPRESSURE: 209200 0 0 0 0 0 0 0 0 0 PRESSAVG: 209200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209200 0 0 0 0 0 0 0 0 0 ENERGY: 209200 3908.9501 6546.1763 5419.7691 1250.0795 -40.9373 -1237.6830 0.0000 36654.9308 7149.1804 59650.4659 297.2758 52501.2855 59717.0073 297.1778 PRESSURE: 209300 0 0 0 0 0 0 0 0 0 GPRESSURE: 209300 0 0 0 0 0 0 0 0 0 PRESSAVG: 209300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209300 0 0 0 0 0 0 0 0 0 ENERGY: 209300 3885.4372 6643.3148 5481.6443 1266.2674 -40.4261 -1243.7920 0.0000 36640.7636 7175.8691 59809.0782 298.3855 52633.2091 59871.3023 298.7403 PRESSURE: 209400 0 0 0 0 0 0 0 0 0 GPRESSURE: 209400 0 0 0 0 0 0 0 0 0 PRESSAVG: 209400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209400 0 0 0 0 0 0 0 0 0 ENERGY: 209400 3875.9521 6580.8983 5471.3189 1229.9854 -40.7641 -1196.1540 0.0000 36657.4511 7168.9071 59747.5947 298.0960 52578.6876 59806.6402 298.1709 PRESSURE: 209500 0 0 0 0 0 0 0 0 0 GPRESSURE: 209500 0 0 0 0 0 0 0 0 0 PRESSAVG: 209500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209500 0 0 0 0 0 0 0 0 0 ENERGY: 209500 3911.5965 6662.3317 5439.3993 1243.5664 -39.6003 -1252.4555 0.0000 36677.4682 7129.2789 59771.5851 296.4482 52642.3063 59835.6817 297.1214 PRESSURE: 209600 0 0 0 0 0 0 0 0 0 GPRESSURE: 209600 0 0 0 0 0 0 0 0 0 PRESSAVG: 209600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209600 0 0 0 0 0 0 0 0 0 ENERGY: 209600 4025.7222 6747.3752 5436.7042 1250.8488 -41.8368 -1302.4137 0.0000 36646.3433 7070.4925 59833.2355 294.0038 52762.7430 59900.0855 298.9626 PRESSURE: 209700 0 0 0 0 0 0 0 0 0 GPRESSURE: 209700 0 0 0 0 0 0 0 0 0 PRESSAVG: 209700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209700 0 0 0 0 0 0 0 0 0 ENERGY: 209700 3806.6598 6561.7925 5411.7890 1255.3709 -40.6573 -1102.7093 0.0000 36640.5762 7212.9743 59745.7961 299.9284 52532.8218 59809.7058 298.6286 PRESSURE: 209800 0 0 0 0 0 0 0 0 0 GPRESSURE: 209800 0 0 0 0 0 0 0 0 0 PRESSAVG: 209800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209800 0 0 0 0 0 0 0 0 0 ENERGY: 209800 3934.0982 6658.5628 5389.5761 1240.6875 -38.6759 -1153.5450 0.0000 36614.8346 7151.8763 59797.4147 297.3879 52645.5384 59856.5681 299.1702 PRESSURE: 209900 0 0 0 0 0 0 0 0 0 GPRESSURE: 209900 0 0 0 0 0 0 0 0 0 PRESSAVG: 209900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209900 0 0 0 0 0 0 0 0 0 ENERGY: 209900 3982.2657 6468.9880 5396.5402 1257.2215 -39.3453 -1141.5099 0.0000 36641.0385 7138.1656 59703.3642 296.8177 52565.1986 59756.2043 298.6681 PRESSURE: 210000 0 0 0 0 0 0 0 0 0 GPRESSURE: 210000 0 0 0 0 0 0 0 0 0 PRESSAVG: 210000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210000 0 0 0 0 0 0 0 0 0 TIMING: 210000 CPU: 4281.3, 0.0204103/step Wall: 4299.52, 0.0204864/step, 1.66168 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210000 3954.7549 6585.7732 5408.9048 1281.0056 -40.5845 -1198.1551 0.0000 36655.7781 7157.4013 59804.8783 297.6176 52647.4770 59872.6886 297.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 210100 0 0 0 0 0 0 0 0 0 GPRESSURE: 210100 0 0 0 0 0 0 0 0 0 PRESSAVG: 210100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210100 0 0 0 0 0 0 0 0 0 ENERGY: 210100 3968.3586 6549.6502 5439.3880 1254.2976 -42.3489 -1214.6122 0.0000 36670.7486 7293.3299 59918.8117 303.2698 52625.4819 59982.3037 300.3171 PRESSURE: 210200 0 0 0 0 0 0 0 0 0 GPRESSURE: 210200 0 0 0 0 0 0 0 0 0 PRESSAVG: 210200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210200 0 0 0 0 0 0 0 0 0 ENERGY: 210200 3896.0597 6636.2111 5414.9212 1275.3097 -40.9746 -1230.0113 0.0000 36664.7952 7267.5713 59883.8824 302.1987 52616.3111 59949.4210 301.1317 PRESSURE: 210300 0 0 0 0 0 0 0 0 0 GPRESSURE: 210300 0 0 0 0 0 0 0 0 0 PRESSAVG: 210300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210300 0 0 0 0 0 0 0 0 0 ENERGY: 210300 3925.1452 6612.7563 5410.9837 1209.0554 -41.3436 -1201.0329 0.0000 36679.0943 7283.3198 59877.9783 302.8535 52594.6585 59946.0941 301.4422 PRESSURE: 210400 0 0 0 0 0 0 0 0 0 GPRESSURE: 210400 0 0 0 0 0 0 0 0 0 PRESSAVG: 210400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210400 0 0 0 0 0 0 0 0 0 ENERGY: 210400 3952.0509 6713.4293 5424.3803 1209.6026 -43.1364 -1267.2516 0.0000 36688.6952 7263.9037 59941.6741 302.0462 52677.7704 60000.9691 300.6999 PRESSURE: 210500 0 0 0 0 0 0 0 0 0 GPRESSURE: 210500 0 0 0 0 0 0 0 0 0 PRESSAVG: 210500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210500 0 0 0 0 0 0 0 0 0 ENERGY: 210500 3945.5324 6599.9114 5393.5025 1248.7255 -43.7843 -1173.4032 0.0000 36678.3444 7271.9673 59920.7959 302.3815 52648.8286 59982.7996 302.8233 PRESSURE: 210600 0 0 0 0 0 0 0 0 0 GPRESSURE: 210600 0 0 0 0 0 0 0 0 0 PRESSAVG: 210600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210600 0 0 0 0 0 0 0 0 0 ENERGY: 210600 3969.2537 6664.4548 5439.2899 1257.7183 -41.2345 -1242.3139 0.0000 36641.8673 7138.1645 59827.2001 296.8177 52689.0356 59884.3627 302.3108 PRESSURE: 210700 0 0 0 0 0 0 0 0 0 GPRESSURE: 210700 0 0 0 0 0 0 0 0 0 PRESSAVG: 210700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210700 0 0 0 0 0 0 0 0 0 ENERGY: 210700 3867.1073 6687.7239 5449.9619 1221.5231 -40.5279 -1147.6439 0.0000 36611.5319 7135.2248 59784.9011 296.6955 52649.6763 59842.8711 299.8354 PRESSURE: 210800 0 0 0 0 0 0 0 0 0 GPRESSURE: 210800 0 0 0 0 0 0 0 0 0 PRESSAVG: 210800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210800 0 0 0 0 0 0 0 0 0 ENERGY: 210800 3902.2845 6591.5004 5448.3504 1278.3234 -41.1888 -1268.6438 0.0000 36643.3572 7204.4309 59758.4142 299.5732 52553.9833 59823.2427 299.5873 PRESSURE: 210900 0 0 0 0 0 0 0 0 0 GPRESSURE: 210900 0 0 0 0 0 0 0 0 0 PRESSAVG: 210900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210900 0 0 0 0 0 0 0 0 0 ENERGY: 210900 3897.4284 6661.3775 5429.4867 1224.5654 -42.3597 -1246.6754 0.0000 36656.7489 7218.1135 59798.6853 300.1421 52580.5719 59858.9999 298.7150 PRESSURE: 211000 0 0 0 0 0 0 0 0 0 GPRESSURE: 211000 0 0 0 0 0 0 0 0 0 PRESSAVG: 211000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211000 0 0 0 0 0 0 0 0 0 TIMING: 211000 CPU: 4301.64, 0.0203434/step Wall: 4319.95, 0.0204332/step, 1.65168 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 211000 3912.4129 6629.7598 5427.3900 1281.3812 -40.6403 -1247.2865 0.0000 36667.3569 7205.5781 59835.9523 299.6209 52630.3741 59903.4286 299.9052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 211000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 211000 WRITING COORDINATES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211100 0 0 0 0 0 0 0 0 0 GPRESSURE: 211100 0 0 0 0 0 0 0 0 0 PRESSAVG: 211100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211100 0 0 0 0 0 0 0 0 0 ENERGY: 211100 3974.2505 6620.3615 5398.6580 1208.4647 -40.8558 -1288.1953 0.0000 36677.6429 7283.4484 59833.7749 302.8589 52550.3265 59898.4150 300.5900 PRESSURE: 211200 0 0 0 0 0 0 0 0 0 GPRESSURE: 211200 0 0 0 0 0 0 0 0 0 PRESSAVG: 211200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211200 0 0 0 0 0 0 0 0 0 ENERGY: 211200 3957.5627 6648.0387 5452.7203 1248.5136 -40.7270 -1275.5054 0.0000 36672.3123 7122.0205 59784.9356 296.1464 52662.9151 59849.8073 298.5349 PRESSURE: 211300 0 0 0 0 0 0 0 0 0 GPRESSURE: 211300 0 0 0 0 0 0 0 0 0 PRESSAVG: 211300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211300 0 0 0 0 0 0 0 0 0 ENERGY: 211300 3883.3824 6707.9162 5425.2405 1233.3533 -42.0523 -1253.5732 0.0000 36691.2757 7247.2869 59892.8295 301.3552 52645.5426 59956.5700 300.6389 PRESSURE: 211400 0 0 0 0 0 0 0 0 0 GPRESSURE: 211400 0 0 0 0 0 0 0 0 0 PRESSAVG: 211400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211400 0 0 0 0 0 0 0 0 0 ENERGY: 211400 3885.6047 6511.9966 5423.7761 1282.9987 -40.9660 -1203.2186 0.0000 36694.6021 7240.0673 59794.8609 301.0550 52554.7937 59861.6332 299.5700 PRESSURE: 211500 0 0 0 0 0 0 0 0 0 GPRESSURE: 211500 0 0 0 0 0 0 0 0 0 PRESSAVG: 211500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211500 0 0 0 0 0 0 0 0 0 ENERGY: 211500 4021.5534 6631.2601 5386.1058 1241.7048 -39.9768 -1246.8144 0.0000 36684.3841 7034.8200 59713.0370 292.5204 52678.2170 59776.7676 298.7533 PRESSURE: 211600 0 0 0 0 0 0 0 0 0 GPRESSURE: 211600 0 0 0 0 0 0 0 0 0 PRESSAVG: 211600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211600 0 0 0 0 0 0 0 0 0 ENERGY: 211600 3828.2572 6677.5242 5405.5225 1228.4802 -39.1270 -1195.1261 0.0000 36665.4682 7134.4580 59705.4572 296.6636 52570.9992 59772.7296 297.5845 PRESSURE: 211700 0 0 0 0 0 0 0 0 0 GPRESSURE: 211700 0 0 0 0 0 0 0 0 0 PRESSAVG: 211700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211700 0 0 0 0 0 0 0 0 0 ENERGY: 211700 3935.8939 6573.2429 5424.4610 1211.8116 -39.5893 -1220.1107 0.0000 36678.7373 7182.3303 59746.7770 298.6542 52564.4467 59809.3610 298.0503 PRESSURE: 211800 0 0 0 0 0 0 0 0 0 GPRESSURE: 211800 0 0 0 0 0 0 0 0 0 PRESSAVG: 211800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211800 0 0 0 0 0 0 0 0 0 ENERGY: 211800 4018.2406 6584.6932 5417.9075 1225.4076 -39.9545 -1279.0115 0.0000 36671.8972 7137.7299 59736.9099 296.7996 52599.1801 59799.5175 298.3156 PRESSURE: 211900 0 0 0 0 0 0 0 0 0 GPRESSURE: 211900 0 0 0 0 0 0 0 0 0 PRESSAVG: 211900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211900 0 0 0 0 0 0 0 0 0 ENERGY: 211900 3963.5115 6578.8834 5386.7654 1257.8087 -39.5400 -1256.2577 0.0000 36663.1740 7212.4347 59766.7800 299.9060 52554.3453 59836.9318 297.9030 PRESSURE: 212000 0 0 0 0 0 0 0 0 0 GPRESSURE: 212000 0 0 0 0 0 0 0 0 0 PRESSAVG: 212000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212000 0 0 0 0 0 0 0 0 0 TIMING: 212000 CPU: 4321.97, 0.020326/step Wall: 4340.37, 0.0204134/step, 1.64441 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 212000 3981.1491 6663.6681 5345.3953 1227.7627 -41.0943 -1306.6714 0.0000 36661.5176 7185.7462 59717.4734 298.7962 52531.7272 59786.1210 298.8818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 212000 WRITING COORDINATES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 212100 0 0 0 0 0 0 0 0 0 GPRESSURE: 212100 0 0 0 0 0 0 0 0 0 PRESSAVG: 212100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212100 0 0 0 0 0 0 0 0 0 ENERGY: 212100 3904.6714 6499.8094 5411.6545 1281.2355 -41.7322 -1142.4142 0.0000 36671.4708 7208.1777 59792.8729 299.7290 52584.6952 59853.0076 298.8877 PRESSURE: 212200 0 0 0 0 0 0 0 0 0 GPRESSURE: 212200 0 0 0 0 0 0 0 0 0 PRESSAVG: 212200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212200 0 0 0 0 0 0 0 0 0 ENERGY: 212200 3983.1992 6619.6142 5402.9139 1224.4044 -41.4509 -1264.8271 0.0000 36675.3997 7198.3589 59797.6123 299.3207 52599.2535 59859.0018 300.4899 LDB: ============= START OF LOAD BALANCING ============== 4346.62 LDB: ============== END OF LOAD BALANCING =============== 4346.62 LDB: =============== DONE WITH MIGRATION ================ 4346.62 PRESSURE: 212300 0 0 0 0 0 0 0 0 0 GPRESSURE: 212300 0 0 0 0 0 0 0 0 0 PRESSAVG: 212300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212300 0 0 0 0 0 0 0 0 0 ENERGY: 212300 4034.1867 6565.4877 5419.5946 1260.4392 -43.9805 -1225.4048 0.0000 36664.4399 7228.9460 59903.7088 300.5926 52674.7628 59967.4145 302.2310 LDB: ============= START OF LOAD BALANCING ============== 4348.68 LDB: ============== END OF LOAD BALANCING =============== 4348.68 LDB: =============== DONE WITH MIGRATION ================ 4348.68 PRESSURE: 212400 0 0 0 0 0 0 0 0 0 GPRESSURE: 212400 0 0 0 0 0 0 0 0 0 PRESSAVG: 212400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212400 0 0 0 0 0 0 0 0 0 ENERGY: 212400 3933.5155 6725.6737 5407.5696 1230.9685 -42.3156 -1197.0901 0.0000 36670.9236 7211.2873 59940.5326 299.8583 52729.2454 60001.2618 301.8313 PRESSURE: 212500 0 0 0 0 0 0 0 0 0 GPRESSURE: 212500 0 0 0 0 0 0 0 0 0 PRESSAVG: 212500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212500 0 0 0 0 0 0 0 0 0 ENERGY: 212500 3981.3601 6711.7179 5391.6676 1208.7270 -43.2106 -1187.9018 0.0000 36683.9901 7227.3051 59973.6554 300.5243 52746.3503 60033.8472 302.4272 PRESSURE: 212600 0 0 0 0 0 0 0 0 0 GPRESSURE: 212600 0 0 0 0 0 0 0 0 0 PRESSAVG: 212600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212600 0 0 0 0 0 0 0 0 0 ENERGY: 212600 3903.3483 6635.0240 5388.8305 1257.7877 -41.5974 -1213.3788 0.0000 36672.4492 7308.8070 59911.2705 303.9133 52602.4636 59974.0802 302.2832 PRESSURE: 212700 0 0 0 0 0 0 0 0 0 GPRESSURE: 212700 0 0 0 0 0 0 0 0 0 PRESSAVG: 212700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212700 0 0 0 0 0 0 0 0 0 ENERGY: 212700 3983.4292 6629.5467 5426.5191 1256.3967 -41.7897 -1221.6310 0.0000 36690.4312 7126.5777 59849.4799 296.3359 52722.9022 59913.4705 300.5622 PRESSURE: 212800 0 0 0 0 0 0 0 0 0 GPRESSURE: 212800 0 0 0 0 0 0 0 0 0 PRESSAVG: 212800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212800 0 0 0 0 0 0 0 0 0 ENERGY: 212800 4091.3033 6566.0588 5419.9244 1226.4119 -41.1760 -1261.7229 0.0000 36712.8546 7148.3871 59862.0411 297.2428 52713.6541 59920.8872 301.3942 PRESSURE: 212900 0 0 0 0 0 0 0 0 0 GPRESSURE: 212900 0 0 0 0 0 0 0 0 0 PRESSAVG: 212900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212900 0 0 0 0 0 0 0 0 0 ENERGY: 212900 3926.0280 6621.1748 5402.2699 1259.8616 -41.9517 -1218.2522 0.0000 36727.1613 7132.7802 59809.0719 296.5938 52676.2917 59872.8683 299.9581 PRESSURE: 213000 0 0 0 0 0 0 0 0 0 GPRESSURE: 213000 0 0 0 0 0 0 0 0 0 PRESSAVG: 213000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213000 0 0 0 0 0 0 0 0 0 TIMING: 213000 CPU: 4342.35, 0.0203767/step Wall: 4360.82, 0.0204517/step, 1.64182 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 213000 3907.4430 6629.8890 5467.5333 1229.3649 -42.3320 -1320.6998 0.0000 36719.1854 7174.7688 59765.1527 298.3398 52590.3838 59827.6936 298.4685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 213000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 213000 WRITING COORDINATES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 213100 0 0 0 0 0 0 0 0 0 GPRESSURE: 213100 0 0 0 0 0 0 0 0 0 PRESSAVG: 213100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213100 0 0 0 0 0 0 0 0 0 ENERGY: 213100 3926.5419 6500.0266 5407.7531 1270.7821 -40.3240 -1239.9355 0.0000 36694.6627 7188.1889 59707.6956 298.8978 52519.5067 59764.9034 298.4825 PRESSURE: 213200 0 0 0 0 0 0 0 0 0 GPRESSURE: 213200 0 0 0 0 0 0 0 0 0 PRESSAVG: 213200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213200 0 0 0 0 0 0 0 0 0 ENERGY: 213200 3964.4697 6608.9457 5367.2000 1224.3402 -41.4560 -1271.4382 0.0000 36737.4276 7176.9310 59766.4200 298.4297 52589.4890 59827.0829 298.3517 PRESSURE: 213300 0 0 0 0 0 0 0 0 0 GPRESSURE: 213300 0 0 0 0 0 0 0 0 0 PRESSAVG: 213300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213300 0 0 0 0 0 0 0 0 0 ENERGY: 213300 3915.8643 6570.7720 5434.3522 1230.0867 -38.5733 -1194.3596 0.0000 36699.1413 7167.8782 59785.1617 298.0532 52617.2835 59848.6305 297.3485 PRESSURE: 213400 0 0 0 0 0 0 0 0 0 GPRESSURE: 213400 0 0 0 0 0 0 0 0 0 PRESSAVG: 213400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213400 0 0 0 0 0 0 0 0 0 ENERGY: 213400 3933.7941 6608.1061 5427.1710 1240.2241 -40.2828 -1320.8926 0.0000 36692.7450 7114.4108 59655.2758 295.8300 52540.8649 59717.8067 297.6912 PRESSURE: 213500 0 0 0 0 0 0 0 0 0 GPRESSURE: 213500 0 0 0 0 0 0 0 0 0 PRESSAVG: 213500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213500 0 0 0 0 0 0 0 0 0 ENERGY: 213500 3946.1052 6620.3579 5397.3457 1228.1930 -39.0047 -1264.8679 0.0000 36696.2911 7076.3609 59660.7813 294.2478 52584.4204 59721.9453 296.0130 PRESSURE: 213600 0 0 0 0 0 0 0 0 0 GPRESSURE: 213600 0 0 0 0 0 0 0 0 0 PRESSAVG: 213600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213600 0 0 0 0 0 0 0 0 0 ENERGY: 213600 3988.2318 6607.3997 5379.1933 1244.5518 -39.9141 -1304.7531 0.0000 36675.9873 7170.3176 59721.0143 298.1547 52550.6967 59778.5804 298.0000 PRESSURE: 213700 0 0 0 0 0 0 0 0 0 GPRESSURE: 213700 0 0 0 0 0 0 0 0 0 PRESSAVG: 213700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213700 0 0 0 0 0 0 0 0 0 ENERGY: 213700 3900.8964 6652.2311 5347.8751 1269.7868 -42.0376 -1264.5223 0.0000 36657.0605 7165.6657 59686.9558 297.9612 52521.2901 59752.3746 298.3711 PRESSURE: 213800 0 0 0 0 0 0 0 0 0 GPRESSURE: 213800 0 0 0 0 0 0 0 0 0 PRESSAVG: 213800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213800 0 0 0 0 0 0 0 0 0 ENERGY: 213800 3885.8697 6548.0950 5454.7194 1249.5871 -41.2362 -1250.8553 0.0000 36643.7442 7122.4798 59612.4037 296.1655 52489.9239 59675.1726 297.7600 PRESSURE: 213900 0 0 0 0 0 0 0 0 0 GPRESSURE: 213900 0 0 0 0 0 0 0 0 0 PRESSAVG: 213900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213900 0 0 0 0 0 0 0 0 0 ENERGY: 213900 3872.5772 6601.1984 5423.4910 1217.9115 -40.9287 -1248.5654 0.0000 36655.5676 7208.1656 59689.4173 299.7285 52481.2517 59752.4162 296.9469 PRESSURE: 214000 0 0 0 0 0 0 0 0 0 GPRESSURE: 214000 0 0 0 0 0 0 0 0 0 PRESSAVG: 214000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214000 0 0 0 0 0 0 0 0 0 TIMING: 214000 CPU: 4362.74, 0.0203918/step Wall: 4381.29, 0.0204667/step, 1.63734 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 214000 3886.4962 6648.5785 5427.0383 1175.3202 -40.9253 -1231.4574 0.0000 36645.5682 7159.6039 59670.2226 297.7092 52510.6187 59733.1230 297.1052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 214000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 214000 WRITING COORDINATES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 214100 0 0 0 0 0 0 0 0 0 GPRESSURE: 214100 0 0 0 0 0 0 0 0 0 PRESSAVG: 214100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214100 0 0 0 0 0 0 0 0 0 ENERGY: 214100 4037.9558 6511.0564 5429.2697 1228.8996 -41.3003 -1275.5172 0.0000 36661.9462 7169.4220 59721.7322 298.1174 52552.3102 59783.9124 298.3990 PRESSURE: 214200 0 0 0 0 0 0 0 0 0 GPRESSURE: 214200 0 0 0 0 0 0 0 0 0 PRESSAVG: 214200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214200 0 0 0 0 0 0 0 0 0 ENERGY: 214200 3873.2824 6736.4303 5389.5828 1237.5409 -39.9944 -1321.6102 0.0000 36658.2775 7135.1306 59668.6400 296.6915 52533.5094 59734.2231 297.3875 PRESSURE: 214300 0 0 0 0 0 0 0 0 0 GPRESSURE: 214300 0 0 0 0 0 0 0 0 0 PRESSAVG: 214300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214300 0 0 0 0 0 0 0 0 0 ENERGY: 214300 3949.0957 6580.3291 5385.7982 1238.4788 -39.9452 -1245.7545 0.0000 36641.8745 7227.1433 59737.0198 300.5176 52509.8765 59798.4933 297.9437 PRESSURE: 214400 0 0 0 0 0 0 0 0 0 GPRESSURE: 214400 0 0 0 0 0 0 0 0 0 PRESSAVG: 214400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214400 0 0 0 0 0 0 0 0 0 ENERGY: 214400 3972.5815 6640.5107 5355.7415 1223.2673 -39.8634 -1290.2835 0.0000 36654.4661 7169.9603 59686.3806 298.1398 52516.4203 59756.7631 298.2487 PRESSURE: 214500 0 0 0 0 0 0 0 0 0 GPRESSURE: 214500 0 0 0 0 0 0 0 0 0 PRESSAVG: 214500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214500 0 0 0 0 0 0 0 0 0 ENERGY: 214500 3884.2405 6629.2197 5434.8883 1260.2307 -40.6212 -1158.9477 0.0000 36622.1276 7067.6340 59698.7719 293.8849 52631.1379 59758.2561 297.6137 PRESSURE: 214600 0 0 0 0 0 0 0 0 0 GPRESSURE: 214600 0 0 0 0 0 0 0 0 0 PRESSAVG: 214600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214600 0 0 0 0 0 0 0 0 0 ENERGY: 214600 3901.4222 6669.4070 5422.0003 1243.0507 -39.6145 -1216.2957 0.0000 36652.6670 7165.5242 59798.1613 297.9554 52632.6371 59858.8318 298.4870 PRESSURE: 214700 0 0 0 0 0 0 0 0 0 GPRESSURE: 214700 0 0 0 0 0 0 0 0 0 PRESSAVG: 214700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214700 0 0 0 0 0 0 0 0 0 ENERGY: 214700 3951.8891 6537.9500 5444.1908 1259.5051 -39.5043 -1226.2916 0.0000 36661.9790 7258.3821 59848.1001 301.8166 52589.7181 59904.2383 299.9999 PRESSURE: 214800 0 0 0 0 0 0 0 0 0 GPRESSURE: 214800 0 0 0 0 0 0 0 0 0 PRESSAVG: 214800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214800 0 0 0 0 0 0 0 0 0 ENERGY: 214800 4011.9815 6612.8507 5403.9375 1293.6735 -39.1302 -1276.3145 0.0000 36666.3210 7236.9797 59910.2992 300.9266 52673.3195 59973.2881 301.1519 PRESSURE: 214900 0 0 0 0 0 0 0 0 0 GPRESSURE: 214900 0 0 0 0 0 0 0 0 0 PRESSAVG: 214900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214900 0 0 0 0 0 0 0 0 0 ENERGY: 214900 3932.5771 6581.8453 5438.4295 1238.0591 -40.7972 -1249.9898 0.0000 36652.2987 7264.1140 59816.5366 302.0549 52552.4227 59883.4401 301.0033 PRESSURE: 215000 0 0 0 0 0 0 0 0 0 GPRESSURE: 215000 0 0 0 0 0 0 0 0 0 PRESSAVG: 215000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215000 0 0 0 0 0 0 0 0 0 TIMING: 215000 CPU: 4383.07, 0.0203347/step Wall: 4401.79, 0.0205059/step, 1.63477 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 215000 3860.0216 6679.7696 5413.6129 1273.3433 -42.1038 -1192.5895 0.0000 36665.6707 7159.9937 59817.7187 297.7254 52657.7250 59878.6885 300.3868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215100 0 0 0 0 0 0 0 0 0 GPRESSURE: 215100 0 0 0 0 0 0 0 0 0 PRESSAVG: 215100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215100 0 0 0 0 0 0 0 0 0 ENERGY: 215100 3967.3389 6573.6852 5380.5354 1308.5827 -41.4976 -1218.8332 0.0000 36642.8973 7216.3531 59829.0618 300.0689 52612.7087 59899.3210 300.1280 PRESSURE: 215200 0 0 0 0 0 0 0 0 0 GPRESSURE: 215200 0 0 0 0 0 0 0 0 0 PRESSAVG: 215200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215200 0 0 0 0 0 0 0 0 0 ENERGY: 215200 3955.1114 6644.9080 5416.1484 1235.3080 -39.6137 -1256.6291 0.0000 36645.8925 7196.5141 59797.6397 299.2440 52601.1256 59862.7656 299.8597 PRESSURE: 215300 0 0 0 0 0 0 0 0 0 GPRESSURE: 215300 0 0 0 0 0 0 0 0 0 PRESSAVG: 215300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215300 0 0 0 0 0 0 0 0 0 ENERGY: 215300 3933.2587 6668.5086 5406.8355 1241.3250 -40.5056 -1289.6921 0.0000 36664.6019 7170.3051 59754.6372 298.1542 52584.3321 59816.8809 298.5614 PRESSURE: 215400 0 0 0 0 0 0 0 0 0 GPRESSURE: 215400 0 0 0 0 0 0 0 0 0 PRESSAVG: 215400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215400 0 0 0 0 0 0 0 0 0 ENERGY: 215400 3966.2605 6631.2599 5403.1889 1256.7163 -40.9882 -1272.4152 0.0000 36653.0376 7070.1069 59667.1666 293.9877 52597.0597 59734.3076 298.6089 PRESSURE: 215500 0 0 0 0 0 0 0 0 0 GPRESSURE: 215500 0 0 0 0 0 0 0 0 0 PRESSAVG: 215500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215500 0 0 0 0 0 0 0 0 0 ENERGY: 215500 3888.5391 6541.3129 5470.7512 1225.1654 -40.8637 -1218.2147 0.0000 36670.7144 7227.3952 59764.7997 300.5281 52537.4045 59825.3290 297.8074 PRESSURE: 215600 0 0 0 0 0 0 0 0 0 GPRESSURE: 215600 0 0 0 0 0 0 0 0 0 PRESSAVG: 215600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215600 0 0 0 0 0 0 0 0 0 ENERGY: 215600 3895.5177 6658.8356 5476.0752 1250.9197 -40.6175 -1226.8314 0.0000 36654.8166 7164.1250 59832.8409 297.8972 52668.7159 59891.2126 299.9136 PRESSURE: 215700 0 0 0 0 0 0 0 0 0 GPRESSURE: 215700 0 0 0 0 0 0 0 0 0 PRESSAVG: 215700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215700 0 0 0 0 0 0 0 0 0 ENERGY: 215700 3980.7522 6653.5968 5418.5957 1249.4180 -39.3669 -1172.8306 0.0000 36637.3374 7194.1346 59921.6372 299.1450 52727.5025 59983.7898 301.4285 PRESSURE: 215800 0 0 0 0 0 0 0 0 0 GPRESSURE: 215800 0 0 0 0 0 0 0 0 0 PRESSAVG: 215800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215800 0 0 0 0 0 0 0 0 0 ENERGY: 215800 3943.8777 6676.2716 5429.2936 1251.7251 -40.5237 -1251.7737 0.0000 36644.6275 7215.2112 59868.7093 300.0214 52653.4981 59931.2510 300.4883 PRESSURE: 215900 0 0 0 0 0 0 0 0 0 GPRESSURE: 215900 0 0 0 0 0 0 0 0 0 PRESSAVG: 215900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215900 0 0 0 0 0 0 0 0 0 ENERGY: 215900 3951.1518 6654.8837 5367.5934 1205.1790 -38.8901 -1254.4833 0.0000 36663.5533 7255.6613 59804.6490 301.7034 52548.9877 59865.3935 300.9918 PRESSURE: 216000 0 0 0 0 0 0 0 0 0 GPRESSURE: 216000 0 0 0 0 0 0 0 0 0 PRESSAVG: 216000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216000 0 0 0 0 0 0 0 0 0 TIMING: 216000 CPU: 4403.46, 0.0203895/step Wall: 4422.26, 0.0204664/step, 1.62594 hours remaining, 95.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 216000 3899.2651 6619.4562 5454.4584 1274.5610 -38.5326 -1228.3881 0.0000 36652.8962 7145.2726 59778.9889 297.1133 52633.7163 59844.4939 299.7711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 216000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 216000 WRITING COORDINATES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 216100 0 0 0 0 0 0 0 0 0 GPRESSURE: 216100 0 0 0 0 0 0 0 0 0 PRESSAVG: 216100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216100 0 0 0 0 0 0 0 0 0 ENERGY: 216100 4002.8952 6666.9593 5424.1266 1220.5752 -39.0501 -1278.9245 0.0000 36646.0882 7154.8752 59797.5450 297.5126 52642.6698 59859.8157 299.0205 PRESSURE: 216200 0 0 0 0 0 0 0 0 0 GPRESSURE: 216200 0 0 0 0 0 0 0 0 0 PRESSAVG: 216200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216200 0 0 0 0 0 0 0 0 0 ENERGY: 216200 3940.3070 6674.5744 5384.8740 1259.7655 -39.6291 -1241.9414 0.0000 36648.2436 7147.1526 59773.3466 297.1914 52626.1940 59839.0992 299.9939 LDB: ============= START OF LOAD BALANCING ============== 4428.52 LDB: ============== END OF LOAD BALANCING =============== 4428.52 LDB: =============== DONE WITH MIGRATION ================ 4428.52 PRESSURE: 216300 0 0 0 0 0 0 0 0 0 GPRESSURE: 216300 0 0 0 0 0 0 0 0 0 PRESSAVG: 216300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216300 0 0 0 0 0 0 0 0 0 ENERGY: 216300 3942.2713 6585.8091 5383.1552 1237.2152 -37.9042 -1214.9048 0.0000 36647.6953 7262.1069 59805.4440 301.9714 52543.3371 59870.3102 299.9558 LDB: ============= START OF LOAD BALANCING ============== 4430.58 LDB: ============== END OF LOAD BALANCING =============== 4430.58 LDB: =============== DONE WITH MIGRATION ================ 4430.58 PRESSURE: 216400 0 0 0 0 0 0 0 0 0 GPRESSURE: 216400 0 0 0 0 0 0 0 0 0 PRESSAVG: 216400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216400 0 0 0 0 0 0 0 0 0 ENERGY: 216400 3892.8553 6623.3834 5430.7679 1280.0823 -36.9868 -1304.6303 0.0000 36649.7741 7208.5325 59743.7785 299.7437 52535.2460 59811.5775 299.6917 PRESSURE: 216500 0 0 0 0 0 0 0 0 0 GPRESSURE: 216500 0 0 0 0 0 0 0 0 0 PRESSAVG: 216500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216500 0 0 0 0 0 0 0 0 0 ENERGY: 216500 3880.3125 6642.7923 5392.4080 1253.3169 -38.3990 -1225.8548 0.0000 36647.6109 7230.3277 59782.5146 300.6500 52552.1869 59842.4048 299.5249 PRESSURE: 216600 0 0 0 0 0 0 0 0 0 GPRESSURE: 216600 0 0 0 0 0 0 0 0 0 PRESSAVG: 216600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216600 0 0 0 0 0 0 0 0 0 ENERGY: 216600 3958.2252 6675.7630 5446.5359 1280.7330 -39.9428 -1317.8978 0.0000 36652.1982 7134.9480 59790.5627 296.6839 52655.6147 59849.9727 299.1601 PRESSURE: 216700 0 0 0 0 0 0 0 0 0 GPRESSURE: 216700 0 0 0 0 0 0 0 0 0 PRESSAVG: 216700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216700 0 0 0 0 0 0 0 0 0 ENERGY: 216700 3951.3792 6639.1457 5416.7501 1232.5018 -40.5420 -1210.1553 0.0000 36656.2998 7088.7658 59734.1451 294.7636 52645.3793 59799.5138 298.4706 PRESSURE: 216800 0 0 0 0 0 0 0 0 0 GPRESSURE: 216800 0 0 0 0 0 0 0 0 0 PRESSAVG: 216800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216800 0 0 0 0 0 0 0 0 0 ENERGY: 216800 3891.7194 6656.1327 5443.1506 1223.4121 -38.4876 -1293.7503 0.0000 36666.7024 7148.2581 59697.1374 297.2374 52548.8794 59755.5379 298.6105 PRESSURE: 216900 0 0 0 0 0 0 0 0 0 GPRESSURE: 216900 0 0 0 0 0 0 0 0 0 PRESSAVG: 216900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216900 0 0 0 0 0 0 0 0 0 ENERGY: 216900 3878.1922 6607.0631 5380.7575 1210.7490 -39.1871 -1211.4418 0.0000 36644.0732 7098.6646 59568.8706 295.1752 52470.2060 59633.4893 297.3772 PRESSURE: 217000 0 0 0 0 0 0 0 0 0 GPRESSURE: 217000 0 0 0 0 0 0 0 0 0 PRESSAVG: 217000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217000 0 0 0 0 0 0 0 0 0 TIMING: 217000 CPU: 4423.86, 0.0203983/step Wall: 4442.73, 0.0204745/step, 1.6209 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 217000 3959.9278 6572.6559 5398.3710 1211.6903 -40.3805 -1263.7521 0.0000 36687.1917 7105.0987 59630.8029 295.4428 52525.7042 59694.7898 296.0268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 217000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 217000 WRITING COORDINATES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 217100 0 0 0 0 0 0 0 0 0 GPRESSURE: 217100 0 0 0 0 0 0 0 0 0 PRESSAVG: 217100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217100 0 0 0 0 0 0 0 0 0 ENERGY: 217100 3866.1603 6661.9178 5400.1935 1247.6575 -40.3688 -1264.0206 0.0000 36685.7618 7118.8859 59676.1874 296.0161 52557.3015 59736.9244 295.5485 PRESSURE: 217200 0 0 0 0 0 0 0 0 0 GPRESSURE: 217200 0 0 0 0 0 0 0 0 0 PRESSAVG: 217200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217200 0 0 0 0 0 0 0 0 0 ENERGY: 217200 3934.6438 6699.2101 5391.4549 1231.7801 -40.6165 -1242.2108 0.0000 36644.4182 7177.9168 59796.5966 298.4707 52618.6798 59857.9597 298.7498 PRESSURE: 217300 0 0 0 0 0 0 0 0 0 GPRESSURE: 217300 0 0 0 0 0 0 0 0 0 PRESSAVG: 217300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217300 0 0 0 0 0 0 0 0 0 ENERGY: 217300 3947.2208 6627.6414 5392.0201 1236.1185 -39.5216 -1258.1801 0.0000 36647.7172 7219.9955 59773.0118 300.2204 52553.0163 59841.5058 299.2141 PRESSURE: 217400 0 0 0 0 0 0 0 0 0 GPRESSURE: 217400 0 0 0 0 0 0 0 0 0 PRESSAVG: 217400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217400 0 0 0 0 0 0 0 0 0 ENERGY: 217400 3911.6787 6600.5692 5345.2023 1273.9128 -39.6716 -1182.0740 0.0000 36643.8859 7238.3271 59791.8304 300.9826 52553.5033 59860.8310 298.6939 PRESSURE: 217500 0 0 0 0 0 0 0 0 0 GPRESSURE: 217500 0 0 0 0 0 0 0 0 0 PRESSAVG: 217500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217500 0 0 0 0 0 0 0 0 0 ENERGY: 217500 3884.2541 6699.8480 5334.3411 1221.9988 -38.8511 -1245.4282 0.0000 36676.2264 7218.4116 59750.8008 300.1545 52532.3892 59814.0705 300.2219 PRESSURE: 217600 0 0 0 0 0 0 0 0 0 GPRESSURE: 217600 0 0 0 0 0 0 0 0 0 PRESSAVG: 217600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217600 0 0 0 0 0 0 0 0 0 ENERGY: 217600 3938.6029 6635.1924 5455.8874 1230.6909 -39.2034 -1181.4009 0.0000 36632.7150 7183.6691 59856.1534 298.7099 52672.4843 59915.8698 300.5015 PRESSURE: 217700 0 0 0 0 0 0 0 0 0 GPRESSURE: 217700 0 0 0 0 0 0 0 0 0 PRESSAVG: 217700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217700 0 0 0 0 0 0 0 0 0 ENERGY: 217700 3910.8447 6713.8185 5413.8564 1217.3701 -39.0355 -1266.7487 0.0000 36661.9375 7252.9587 59865.0020 301.5910 52612.0432 59931.2506 300.9483 PRESSURE: 217800 0 0 0 0 0 0 0 0 0 GPRESSURE: 217800 0 0 0 0 0 0 0 0 0 PRESSAVG: 217800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217800 0 0 0 0 0 0 0 0 0 ENERGY: 217800 3929.3858 6644.5644 5390.2248 1250.9215 -39.6476 -1268.4754 0.0000 36649.9373 7224.3763 59781.2873 300.4025 52556.9109 59848.7831 300.8768 PRESSURE: 217900 0 0 0 0 0 0 0 0 0 GPRESSURE: 217900 0 0 0 0 0 0 0 0 0 PRESSAVG: 217900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217900 0 0 0 0 0 0 0 0 0 ENERGY: 217900 4016.7370 6624.5306 5418.8060 1185.5463 -37.9761 -1265.3869 0.0000 36660.2157 7131.4981 59733.9706 296.5405 52602.4725 59802.2211 298.8233 PRESSURE: 218000 0 0 0 0 0 0 0 0 0 GPRESSURE: 218000 0 0 0 0 0 0 0 0 0 PRESSAVG: 218000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218000 0 0 0 0 0 0 0 0 0 TIMING: 218000 CPU: 4444.28, 0.0204197/step Wall: 4463.24, 0.020507/step, 1.61777 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 218000 3975.3022 6611.7916 5454.7960 1236.8205 -37.2548 -1256.9629 0.0000 36637.8790 7215.3671 59837.7387 300.0279 52622.3716 59898.6047 299.7323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 218000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 218000 WRITING COORDINATES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 218100 0 0 0 0 0 0 0 0 0 GPRESSURE: 218100 0 0 0 0 0 0 0 0 0 PRESSAVG: 218100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218100 0 0 0 0 0 0 0 0 0 ENERGY: 218100 3909.8566 6704.2417 5435.2509 1264.8323 -37.2940 -1207.5856 0.0000 36587.6145 7157.7164 59814.6329 297.6307 52656.9165 59876.2076 301.6381 PRESSURE: 218200 0 0 0 0 0 0 0 0 0 GPRESSURE: 218200 0 0 0 0 0 0 0 0 0 PRESSAVG: 218200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218200 0 0 0 0 0 0 0 0 0 ENERGY: 218200 3952.8955 6637.0324 5435.3803 1228.4720 -37.8438 -1302.5000 0.0000 36619.1550 7277.0251 59809.6164 302.5918 52532.5913 59873.1461 300.0854 PRESSURE: 218300 0 0 0 0 0 0 0 0 0 GPRESSURE: 218300 0 0 0 0 0 0 0 0 0 PRESSAVG: 218300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218300 0 0 0 0 0 0 0 0 0 ENERGY: 218300 3937.7846 6574.4258 5389.9203 1221.6290 -38.7594 -1225.3476 0.0000 36614.4984 7270.7776 59744.9288 302.3320 52474.1512 59803.7408 300.2490 PRESSURE: 218400 0 0 0 0 0 0 0 0 0 GPRESSURE: 218400 0 0 0 0 0 0 0 0 0 PRESSAVG: 218400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218400 0 0 0 0 0 0 0 0 0 ENERGY: 218400 3997.2323 6614.9814 5413.5333 1221.2487 -39.2297 -1210.6438 0.0000 36604.0824 7166.6977 59767.9023 298.0042 52601.2046 59822.4690 298.8065 PRESSURE: 218500 0 0 0 0 0 0 0 0 0 GPRESSURE: 218500 0 0 0 0 0 0 0 0 0 PRESSAVG: 218500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218500 0 0 0 0 0 0 0 0 0 ENERGY: 218500 3845.3484 6611.4330 5443.4902 1226.9324 -40.0790 -1239.8335 0.0000 36632.9313 7216.1993 59696.4222 300.0625 52480.2229 59760.6996 299.5661 PRESSURE: 218600 0 0 0 0 0 0 0 0 0 GPRESSURE: 218600 0 0 0 0 0 0 0 0 0 PRESSAVG: 218600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218600 0 0 0 0 0 0 0 0 0 ENERGY: 218600 3828.9082 6691.8119 5428.0256 1269.2901 -40.7636 -1245.0154 0.0000 36638.9284 7186.7056 59757.8908 298.8361 52571.1852 59823.9038 298.5089 PRESSURE: 218700 0 0 0 0 0 0 0 0 0 GPRESSURE: 218700 0 0 0 0 0 0 0 0 0 PRESSAVG: 218700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218700 0 0 0 0 0 0 0 0 0 ENERGY: 218700 3909.2982 6620.9828 5433.1976 1245.8619 -41.1233 -1248.7633 0.0000 36637.5790 7196.2956 59753.3285 299.2349 52557.0329 59818.4978 298.2319 PRESSURE: 218800 0 0 0 0 0 0 0 0 0 GPRESSURE: 218800 0 0 0 0 0 0 0 0 0 PRESSAVG: 218800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218800 0 0 0 0 0 0 0 0 0 ENERGY: 218800 3913.6483 6592.2734 5430.7011 1261.4936 -42.2451 -1228.6172 0.0000 36664.5951 7127.9834 59719.8326 296.3944 52591.8492 59782.5611 298.5812 PRESSURE: 218900 0 0 0 0 0 0 0 0 0 GPRESSURE: 218900 0 0 0 0 0 0 0 0 0 PRESSAVG: 218900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218900 0 0 0 0 0 0 0 0 0 ENERGY: 218900 3893.6143 6630.0093 5356.0231 1256.3965 -39.4991 -1228.3319 0.0000 36644.0912 7191.0101 59703.3133 299.0151 52512.3032 59773.9375 298.3888 PRESSURE: 219000 0 0 0 0 0 0 0 0 0 GPRESSURE: 219000 0 0 0 0 0 0 0 0 0 PRESSAVG: 219000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219000 0 0 0 0 0 0 0 0 0 TIMING: 219000 CPU: 4464.72, 0.0204405/step Wall: 4483.77, 0.0205267/step, 1.61363 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 219000 3924.5777 6586.1765 5404.5742 1251.5163 -39.0871 -1314.6078 0.0000 36649.8737 7300.4881 59763.5115 303.5674 52463.0234 59823.0200 298.9072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 219000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 219000 WRITING COORDINATES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 219100 0 0 0 0 0 0 0 0 0 GPRESSURE: 219100 0 0 0 0 0 0 0 0 0 PRESSAVG: 219100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219100 0 0 0 0 0 0 0 0 0 ENERGY: 219100 3954.4013 6682.6324 5436.3724 1186.2474 -41.2553 -1269.8769 0.0000 36660.1863 7229.9536 59838.6613 300.6345 52608.7077 59901.3555 299.5843 PRESSURE: 219200 0 0 0 0 0 0 0 0 0 GPRESSURE: 219200 0 0 0 0 0 0 0 0 0 PRESSAVG: 219200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219200 0 0 0 0 0 0 0 0 0 ENERGY: 219200 3978.2465 6683.3137 5438.3352 1214.0553 -40.8685 -1234.5640 0.0000 36646.9819 7177.3576 59862.8577 298.4474 52685.5001 59920.2782 301.2567 PRESSURE: 219300 0 0 0 0 0 0 0 0 0 GPRESSURE: 219300 0 0 0 0 0 0 0 0 0 PRESSAVG: 219300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219300 0 0 0 0 0 0 0 0 0 ENERGY: 219300 3984.9941 6654.7143 5430.4192 1298.2546 -41.1828 -1205.0436 0.0000 36622.2476 7219.3235 59963.7268 300.1924 52744.4034 60028.6757 301.7095 PRESSURE: 219400 0 0 0 0 0 0 0 0 0 GPRESSURE: 219400 0 0 0 0 0 0 0 0 0 PRESSAVG: 219400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219400 0 0 0 0 0 0 0 0 0 ENERGY: 219400 3920.2584 6609.1104 5486.6806 1224.9382 -38.7571 -1177.5026 0.0000 36640.7392 7267.4554 59932.9225 302.1938 52665.4671 59998.6835 302.3134 PRESSURE: 219500 0 0 0 0 0 0 0 0 0 GPRESSURE: 219500 0 0 0 0 0 0 0 0 0 PRESSAVG: 219500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219500 0 0 0 0 0 0 0 0 0 ENERGY: 219500 3930.7126 6611.0814 5369.3898 1252.1162 -38.5224 -1230.0283 0.0000 36653.6148 7333.1283 59881.4924 304.9246 52548.3641 59950.0040 302.2019 PRESSURE: 219600 0 0 0 0 0 0 0 0 0 GPRESSURE: 219600 0 0 0 0 0 0 0 0 0 PRESSAVG: 219600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219600 0 0 0 0 0 0 0 0 0 ENERGY: 219600 3903.4729 6657.7107 5424.2913 1237.6789 -40.1350 -1212.3576 0.0000 36636.3334 7221.2079 59828.2024 300.2708 52606.9946 59892.0258 301.1555 PRESSURE: 219700 0 0 0 0 0 0 0 0 0 GPRESSURE: 219700 0 0 0 0 0 0 0 0 0 PRESSAVG: 219700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219700 0 0 0 0 0 0 0 0 0 ENERGY: 219700 3879.7943 6660.2477 5454.5889 1222.0106 -40.0684 -1196.8377 0.0000 36600.8956 7341.3554 59921.9864 305.2667 52580.6309 59994.0684 301.4111 PRESSURE: 219800 0 0 0 0 0 0 0 0 0 GPRESSURE: 219800 0 0 0 0 0 0 0 0 0 PRESSAVG: 219800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219800 0 0 0 0 0 0 0 0 0 ENERGY: 219800 3896.5847 6702.1132 5389.8753 1229.6323 -39.6647 -1242.2465 0.0000 36632.1611 7266.3479 59834.8032 302.1478 52568.4554 59907.7631 301.7459 PRESSURE: 219900 0 0 0 0 0 0 0 0 0 GPRESSURE: 219900 0 0 0 0 0 0 0 0 0 PRESSAVG: 219900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219900 0 0 0 0 0 0 0 0 0 ENERGY: 219900 3925.6874 6636.7722 5416.7418 1264.1528 -38.4917 -1224.0754 0.0000 36630.2148 7179.6363 59790.6384 298.5422 52611.0021 59854.7391 300.2311 PRESSURE: 220000 0 0 0 0 0 0 0 0 0 GPRESSURE: 220000 0 0 0 0 0 0 0 0 0 PRESSAVG: 220000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220000 0 0 0 0 0 0 0 0 0 TIMING: 220000 CPU: 4485.11, 0.0203856/step Wall: 4504.23, 0.0204622/step, 1.60287 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220000 3944.6414 6601.9743 5482.2135 1250.9649 -38.3291 -1269.5447 0.0000 36637.0504 7309.7888 59918.7594 303.9541 52608.9707 59978.5410 301.0004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 220100 0 0 0 0 0 0 0 0 0 GPRESSURE: 220100 0 0 0 0 0 0 0 0 0 PRESSAVG: 220100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220100 0 0 0 0 0 0 0 0 0 ENERGY: 220100 3914.4650 6628.2549 5441.9452 1267.5702 -37.6952 -1242.5837 0.0000 36625.3317 7303.1239 59900.4119 303.6770 52597.2880 59964.4232 301.9699 PRESSURE: 220200 0 0 0 0 0 0 0 0 0 GPRESSURE: 220200 0 0 0 0 0 0 0 0 0 PRESSAVG: 220200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220200 0 0 0 0 0 0 0 0 0 ENERGY: 220200 3947.1365 6712.0703 5438.6782 1270.8056 -36.5026 -1350.6175 0.0000 36638.7786 7196.4176 59816.7668 299.2400 52620.3492 59883.6981 301.9682 LDB: ============= START OF LOAD BALANCING ============== 4510.46 LDB: ============== END OF LOAD BALANCING =============== 4510.46 LDB: =============== DONE WITH MIGRATION ================ 4510.46 PRESSURE: 220300 0 0 0 0 0 0 0 0 0 GPRESSURE: 220300 0 0 0 0 0 0 0 0 0 PRESSAVG: 220300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220300 0 0 0 0 0 0 0 0 0 ENERGY: 220300 3942.1797 6659.1071 5386.3469 1236.4721 -36.6547 -1263.2037 0.0000 36641.0102 7193.3323 59758.5898 299.1117 52565.2575 59823.4052 300.1642 LDB: ============= START OF LOAD BALANCING ============== 4512.51 LDB: ============== END OF LOAD BALANCING =============== 4512.51 LDB: =============== DONE WITH MIGRATION ================ 4512.51 PRESSURE: 220400 0 0 0 0 0 0 0 0 0 GPRESSURE: 220400 0 0 0 0 0 0 0 0 0 PRESSAVG: 220400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220400 0 0 0 0 0 0 0 0 0 ENERGY: 220400 3896.5877 6638.8719 5460.4565 1239.6229 -38.2490 -1227.7818 0.0000 36638.9395 7173.8492 59782.2969 298.3015 52608.4477 59839.9098 300.0619 PRESSURE: 220500 0 0 0 0 0 0 0 0 0 GPRESSURE: 220500 0 0 0 0 0 0 0 0 0 PRESSAVG: 220500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220500 0 0 0 0 0 0 0 0 0 ENERGY: 220500 3937.2520 6577.1486 5440.7152 1261.8379 -39.5139 -1205.2173 0.0000 36622.4044 7196.0770 59790.7040 299.2258 52594.6271 59852.3942 299.6021 PRESSURE: 220600 0 0 0 0 0 0 0 0 0 GPRESSURE: 220600 0 0 0 0 0 0 0 0 0 PRESSAVG: 220600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220600 0 0 0 0 0 0 0 0 0 ENERGY: 220600 3924.7178 6649.1705 5472.6251 1267.9985 -38.1826 -1251.4264 0.0000 36620.8685 7161.5009 59807.2723 297.7881 52645.7714 59870.4699 300.6193 PRESSURE: 220700 0 0 0 0 0 0 0 0 0 GPRESSURE: 220700 0 0 0 0 0 0 0 0 0 PRESSAVG: 220700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220700 0 0 0 0 0 0 0 0 0 ENERGY: 220700 3963.4905 6649.7420 5433.6647 1258.8256 -41.0558 -1223.5413 0.0000 36646.3720 7098.5088 59786.0066 295.1687 52687.4978 59848.0272 300.2538 PRESSURE: 220800 0 0 0 0 0 0 0 0 0 GPRESSURE: 220800 0 0 0 0 0 0 0 0 0 PRESSAVG: 220800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220800 0 0 0 0 0 0 0 0 0 ENERGY: 220800 3911.1112 6644.8144 5450.9853 1220.9019 -42.5554 -1226.4741 0.0000 36632.3802 7239.1256 59830.2892 301.0158 52591.1636 59895.1584 299.9957 PRESSURE: 220900 0 0 0 0 0 0 0 0 0 GPRESSURE: 220900 0 0 0 0 0 0 0 0 0 PRESSAVG: 220900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220900 0 0 0 0 0 0 0 0 0 ENERGY: 220900 3950.0039 6708.3227 5449.6187 1245.6572 -40.9711 -1278.9350 0.0000 36611.9496 7299.5518 59945.1977 303.5285 52645.6460 60002.8008 303.0363 PRESSURE: 221000 0 0 0 0 0 0 0 0 0 GPRESSURE: 221000 0 0 0 0 0 0 0 0 0 PRESSAVG: 221000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221000 0 0 0 0 0 0 0 0 0 TIMING: 221000 CPU: 4505.44, 0.0203356/step Wall: 4524.64, 0.0204131/step, 1.59335 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 221000 4008.2358 6654.6206 5462.6713 1241.8706 -38.2886 -1235.2954 0.0000 36645.3096 7225.8194 59964.9433 300.4625 52739.1239 60026.5025 303.7360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 221000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 221000 WRITING COORDINATES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 221100 0 0 0 0 0 0 0 0 0 GPRESSURE: 221100 0 0 0 0 0 0 0 0 0 PRESSAVG: 221100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221100 0 0 0 0 0 0 0 0 0 ENERGY: 221100 3945.8729 6639.1889 5417.3977 1260.8605 -40.5569 -1225.3617 0.0000 36665.8158 7180.9588 59844.1759 298.5972 52663.2171 59907.3445 301.5890 PRESSURE: 221200 0 0 0 0 0 0 0 0 0 GPRESSURE: 221200 0 0 0 0 0 0 0 0 0 PRESSAVG: 221200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221200 0 0 0 0 0 0 0 0 0 ENERGY: 221200 3944.4044 6620.4240 5418.2392 1251.7011 -40.4579 -1198.5290 0.0000 36653.3758 7187.6895 59836.8470 298.8770 52649.1575 59897.9920 301.7892 PRESSURE: 221300 0 0 0 0 0 0 0 0 0 GPRESSURE: 221300 0 0 0 0 0 0 0 0 0 PRESSAVG: 221300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221300 0 0 0 0 0 0 0 0 0 ENERGY: 221300 3967.0590 6602.3331 5370.3812 1229.8086 -40.5442 -1234.0850 0.0000 36645.4603 7289.0561 59829.4691 303.0920 52540.4131 59890.3125 300.4922 PRESSURE: 221400 0 0 0 0 0 0 0 0 0 GPRESSURE: 221400 0 0 0 0 0 0 0 0 0 PRESSAVG: 221400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221400 0 0 0 0 0 0 0 0 0 ENERGY: 221400 3848.6815 6662.7962 5380.6499 1258.4239 -40.5245 -1207.2107 0.0000 36638.3415 7232.5684 59773.7261 300.7432 52541.1577 59846.7302 299.8945 PRESSURE: 221500 0 0 0 0 0 0 0 0 0 GPRESSURE: 221500 0 0 0 0 0 0 0 0 0 PRESSAVG: 221500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221500 0 0 0 0 0 0 0 0 0 ENERGY: 221500 3946.4505 6645.4317 5402.6306 1250.8255 -38.9073 -1268.7006 0.0000 36635.7799 7212.5939 59786.1042 299.9126 52573.5102 59844.9283 299.9461 PRESSURE: 221600 0 0 0 0 0 0 0 0 0 GPRESSURE: 221600 0 0 0 0 0 0 0 0 0 PRESSAVG: 221600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221600 0 0 0 0 0 0 0 0 0 ENERGY: 221600 3945.7518 6600.6470 5428.3648 1239.9372 -41.2504 -1296.2234 0.0000 36628.8674 7251.6243 59757.7187 301.5356 52506.0944 59822.8593 298.5841 PRESSURE: 221700 0 0 0 0 0 0 0 0 0 GPRESSURE: 221700 0 0 0 0 0 0 0 0 0 PRESSAVG: 221700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221700 0 0 0 0 0 0 0 0 0 ENERGY: 221700 3865.9656 6747.1039 5424.0572 1210.9547 -38.0181 -1264.8754 0.0000 36636.8911 7245.1389 59827.2178 301.2659 52582.0789 59895.1480 300.3369 PRESSURE: 221800 0 0 0 0 0 0 0 0 0 GPRESSURE: 221800 0 0 0 0 0 0 0 0 0 PRESSAVG: 221800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221800 0 0 0 0 0 0 0 0 0 ENERGY: 221800 3905.4474 6622.0854 5387.5006 1256.5458 -38.4603 -1236.6071 0.0000 36640.6109 7288.9721 59826.0947 303.0885 52537.1226 59888.7599 299.1973 PRESSURE: 221900 0 0 0 0 0 0 0 0 0 GPRESSURE: 221900 0 0 0 0 0 0 0 0 0 PRESSAVG: 221900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221900 0 0 0 0 0 0 0 0 0 ENERGY: 221900 3875.9973 6673.6428 5376.9351 1242.1866 -40.6283 -1244.2385 0.0000 36645.1345 7186.3464 59715.3759 298.8212 52529.0295 59775.7031 299.4113 PRESSURE: 222000 0 0 0 0 0 0 0 0 0 GPRESSURE: 222000 0 0 0 0 0 0 0 0 0 PRESSAVG: 222000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222000 0 0 0 0 0 0 0 0 0 TIMING: 222000 CPU: 4525.71, 0.0202691/step Wall: 4545.02, 0.0203768/step, 1.58486 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 222000 4006.1210 6675.8296 5388.9821 1271.3873 -40.2208 -1276.6719 0.0000 36669.2320 7141.3920 59836.0511 296.9519 52694.6592 59903.1718 300.8888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 222000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 222000 WRITING COORDINATES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 222100 0 0 0 0 0 0 0 0 0 GPRESSURE: 222100 0 0 0 0 0 0 0 0 0 PRESSAVG: 222100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222100 0 0 0 0 0 0 0 0 0 ENERGY: 222100 3946.8443 6707.5628 5435.4964 1215.3957 -39.6403 -1275.5754 0.0000 36669.3202 7200.4913 59859.8950 299.4094 52659.4037 59921.3760 300.8211 PRESSURE: 222200 0 0 0 0 0 0 0 0 0 GPRESSURE: 222200 0 0 0 0 0 0 0 0 0 PRESSAVG: 222200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222200 0 0 0 0 0 0 0 0 0 ENERGY: 222200 3990.4801 6685.9531 5452.0953 1246.6700 -41.4715 -1191.9763 0.0000 36663.3559 7183.8403 59988.9469 298.7170 52805.1066 60049.7520 302.1130 PRESSURE: 222300 0 0 0 0 0 0 0 0 0 GPRESSURE: 222300 0 0 0 0 0 0 0 0 0 PRESSAVG: 222300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222300 0 0 0 0 0 0 0 0 0 ENERGY: 222300 3942.2370 6717.6740 5418.4487 1238.8043 -41.6506 -1220.5602 0.0000 36650.0929 7261.6868 59966.7329 301.9540 52705.0461 60028.8738 304.0946 PRESSURE: 222400 0 0 0 0 0 0 0 0 0 GPRESSURE: 222400 0 0 0 0 0 0 0 0 0 PRESSAVG: 222400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222400 0 0 0 0 0 0 0 0 0 ENERGY: 222400 3988.7188 6696.3787 5451.0810 1252.2977 -39.5047 -1280.0335 0.0000 36665.6051 7205.6644 59940.2076 299.6245 52734.5431 60004.8741 302.1886 PRESSURE: 222500 0 0 0 0 0 0 0 0 0 GPRESSURE: 222500 0 0 0 0 0 0 0 0 0 PRESSAVG: 222500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222500 0 0 0 0 0 0 0 0 0 ENERGY: 222500 3894.3191 6594.8751 5432.2156 1273.8087 -38.4587 -1270.6105 0.0000 36676.5594 7327.0580 59889.7667 304.6722 52562.7088 59960.3955 302.8023 PRESSURE: 222600 0 0 0 0 0 0 0 0 0 GPRESSURE: 222600 0 0 0 0 0 0 0 0 0 PRESSAVG: 222600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222600 0 0 0 0 0 0 0 0 0 ENERGY: 222600 3932.0842 6510.4762 5469.1847 1273.8826 -39.4303 -1264.2105 0.0000 36697.0417 7195.4574 59774.4862 299.2000 52579.0287 59837.8836 300.5452 PRESSURE: 222700 0 0 0 0 0 0 0 0 0 GPRESSURE: 222700 0 0 0 0 0 0 0 0 0 PRESSAVG: 222700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222700 0 0 0 0 0 0 0 0 0 ENERGY: 222700 3934.5272 6659.0804 5457.6936 1257.8726 -39.8836 -1287.5299 0.0000 36688.7017 7153.9631 59824.4250 297.4746 52670.4619 59884.7892 300.9127 PRESSURE: 222800 0 0 0 0 0 0 0 0 0 GPRESSURE: 222800 0 0 0 0 0 0 0 0 0 PRESSAVG: 222800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222800 0 0 0 0 0 0 0 0 0 ENERGY: 222800 3905.3966 6605.0166 5439.3843 1242.4432 -39.3655 -1199.5289 0.0000 36671.4636 7206.6571 59831.4671 299.6657 52624.8100 59899.1924 299.8664 PRESSURE: 222900 0 0 0 0 0 0 0 0 0 GPRESSURE: 222900 0 0 0 0 0 0 0 0 0 PRESSAVG: 222900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222900 0 0 0 0 0 0 0 0 0 ENERGY: 222900 3899.1029 6660.7095 5479.6417 1246.7946 -40.1265 -1223.7143 0.0000 36673.1032 7262.9392 59958.4504 302.0061 52695.5111 60019.4090 301.6388 PRESSURE: 223000 0 0 0 0 0 0 0 0 0 GPRESSURE: 223000 0 0 0 0 0 0 0 0 0 PRESSAVG: 223000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223000 0 0 0 0 0 0 0 0 0 TIMING: 223000 CPU: 4546, 0.0202923/step Wall: 4565.39, 0.0203704/step, 1.57871 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 223000 3853.5978 6640.3197 5451.8936 1225.0900 -40.1671 -1176.3912 0.0000 36679.0139 7308.0692 59941.4259 303.8826 52633.3567 60007.6010 302.0523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 223000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 223000 WRITING COORDINATES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 223100 0 0 0 0 0 0 0 0 0 GPRESSURE: 223100 0 0 0 0 0 0 0 0 0 PRESSAVG: 223100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223100 0 0 0 0 0 0 0 0 0 ENERGY: 223100 3888.5095 6662.1960 5427.1662 1255.9900 -39.8795 -1294.8689 0.0000 36694.9064 7315.3952 59909.4149 304.1873 52594.0197 59975.9687 302.3677 PRESSURE: 223200 0 0 0 0 0 0 0 0 0 GPRESSURE: 223200 0 0 0 0 0 0 0 0 0 PRESSAVG: 223200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223200 0 0 0 0 0 0 0 0 0 ENERGY: 223200 3918.2561 6733.8780 5506.2198 1194.7249 -39.3109 -1257.9819 0.0000 36679.7264 7127.8185 59863.3309 296.3875 52735.5124 59926.2762 300.4988 PRESSURE: 223300 0 0 0 0 0 0 0 0 0 GPRESSURE: 223300 0 0 0 0 0 0 0 0 0 PRESSAVG: 223300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223300 0 0 0 0 0 0 0 0 0 ENERGY: 223300 3883.4213 6593.1260 5450.7864 1202.2234 -38.2974 -1185.7533 0.0000 36666.9648 7256.9033 59829.3745 301.7551 52572.4712 59888.6537 301.4234 PRESSURE: 223400 0 0 0 0 0 0 0 0 0 GPRESSURE: 223400 0 0 0 0 0 0 0 0 0 PRESSAVG: 223400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223400 0 0 0 0 0 0 0 0 0 ENERGY: 223400 3912.1636 6639.2263 5489.0781 1236.6508 -40.2218 -1287.1411 0.0000 36685.6936 7193.6343 59829.0839 299.1242 52635.4496 59895.1475 299.9372 PRESSURE: 223500 0 0 0 0 0 0 0 0 0 GPRESSURE: 223500 0 0 0 0 0 0 0 0 0 PRESSAVG: 223500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223500 0 0 0 0 0 0 0 0 0 ENERGY: 223500 3898.5272 6677.4889 5426.1634 1250.4161 -40.1099 -1259.9226 0.0000 36688.2958 7211.7115 59852.5704 299.8759 52640.8588 59921.6054 299.7608 PRESSURE: 223600 0 0 0 0 0 0 0 0 0 GPRESSURE: 223600 0 0 0 0 0 0 0 0 0 PRESSAVG: 223600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223600 0 0 0 0 0 0 0 0 0 ENERGY: 223600 3959.8816 6652.2744 5396.6307 1279.4302 -40.9948 -1308.0442 0.0000 36697.8916 7153.8023 59790.8718 297.4679 52637.0696 59852.9078 299.1221 PRESSURE: 223700 0 0 0 0 0 0 0 0 0 GPRESSURE: 223700 0 0 0 0 0 0 0 0 0 PRESSAVG: 223700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223700 0 0 0 0 0 0 0 0 0 ENERGY: 223700 3867.6802 6631.3482 5427.5453 1256.7023 -41.0666 -1265.4284 0.0000 36704.5551 7175.5168 59756.8530 298.3709 52581.3362 59816.3043 299.1783 PRESSURE: 223800 0 0 0 0 0 0 0 0 0 GPRESSURE: 223800 0 0 0 0 0 0 0 0 0 PRESSAVG: 223800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223800 0 0 0 0 0 0 0 0 0 ENERGY: 223800 3849.7428 6566.8025 5443.0505 1237.0559 -38.1851 -1287.2124 0.0000 36702.0994 7239.6192 59712.9727 301.0364 52473.3535 59772.9254 299.1284 PRESSURE: 223900 0 0 0 0 0 0 0 0 0 GPRESSURE: 223900 0 0 0 0 0 0 0 0 0 PRESSAVG: 223900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223900 0 0 0 0 0 0 0 0 0 ENERGY: 223900 3944.5128 6651.1902 5362.9531 1220.6467 -38.5727 -1263.1756 0.0000 36673.1361 7203.3563 59754.0468 299.5285 52550.6905 59812.8696 299.1499 PRESSURE: 224000 0 0 0 0 0 0 0 0 0 GPRESSURE: 224000 0 0 0 0 0 0 0 0 0 PRESSAVG: 224000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224000 0 0 0 0 0 0 0 0 0 TIMING: 224000 CPU: 4566.23, 0.0202224/step Wall: 4585.69, 0.0203006/step, 1.56765 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 224000 3907.0081 6469.2065 5441.4620 1274.8001 -39.1952 -1289.1100 0.0000 36704.1528 7239.4520 59707.7763 301.0294 52468.3243 59774.2351 299.9289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 224000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 224000 WRITING COORDINATES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 224100 0 0 0 0 0 0 0 0 0 GPRESSURE: 224100 0 0 0 0 0 0 0 0 0 PRESSAVG: 224100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224100 0 0 0 0 0 0 0 0 0 ENERGY: 224100 3838.0078 6737.4409 5397.3672 1226.4310 -40.4925 -1253.3422 0.0000 36685.2646 7215.0279 59805.7046 300.0138 52590.6767 59870.9213 298.6084 PRESSURE: 224200 0 0 0 0 0 0 0 0 0 GPRESSURE: 224200 0 0 0 0 0 0 0 0 0 PRESSAVG: 224200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224200 0 0 0 0 0 0 0 0 0 ENERGY: 224200 3851.5695 6556.3685 5460.6600 1254.2927 -39.6509 -1265.7147 0.0000 36655.0127 7235.9222 59708.4600 300.8826 52472.5378 59772.5747 299.1188 LDB: ============= START OF LOAD BALANCING ============== 4591.89 LDB: ============== END OF LOAD BALANCING =============== 4591.89 LDB: =============== DONE WITH MIGRATION ================ 4591.89 PRESSURE: 224300 0 0 0 0 0 0 0 0 0 GPRESSURE: 224300 0 0 0 0 0 0 0 0 0 PRESSAVG: 224300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224300 0 0 0 0 0 0 0 0 0 ENERGY: 224300 3851.7478 6613.2304 5382.5315 1277.1508 -40.0893 -1258.3859 0.0000 36670.8543 7248.6033 59745.6430 301.4099 52497.0397 59807.5015 298.7883 LDB: ============= START OF LOAD BALANCING ============== 4593.95 LDB: ============== END OF LOAD BALANCING =============== 4593.95 LDB: =============== DONE WITH MIGRATION ================ 4593.95 PRESSURE: 224400 0 0 0 0 0 0 0 0 0 GPRESSURE: 224400 0 0 0 0 0 0 0 0 0 PRESSAVG: 224400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224400 0 0 0 0 0 0 0 0 0 ENERGY: 224400 3819.1038 6638.1608 5421.2095 1233.7730 -39.6965 -1309.9169 0.0000 36663.5866 7267.7270 59693.9473 302.2051 52426.2203 59762.4902 298.8110 PRESSURE: 224500 0 0 0 0 0 0 0 0 0 GPRESSURE: 224500 0 0 0 0 0 0 0 0 0 PRESSAVG: 224500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224500 0 0 0 0 0 0 0 0 0 ENERGY: 224500 3939.1909 6656.5138 5399.0436 1225.6633 -38.3348 -1264.4727 0.0000 36660.5567 7112.1648 59690.3257 295.7366 52578.1609 59752.8180 297.9235 PRESSURE: 224600 0 0 0 0 0 0 0 0 0 GPRESSURE: 224600 0 0 0 0 0 0 0 0 0 PRESSAVG: 224600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224600 0 0 0 0 0 0 0 0 0 ENERGY: 224600 3815.0290 6668.9853 5415.2683 1239.7338 -39.4571 -1283.2658 0.0000 36642.3561 7185.9149 59644.5644 298.8032 52458.6495 59705.5952 297.5861 PRESSURE: 224700 0 0 0 0 0 0 0 0 0 GPRESSURE: 224700 0 0 0 0 0 0 0 0 0 PRESSAVG: 224700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224700 0 0 0 0 0 0 0 0 0 ENERGY: 224700 3890.7240 6559.3631 5406.2645 1266.7846 -41.2037 -1233.9012 0.0000 36624.7125 7109.3145 59582.0583 295.6181 52472.7438 59643.6711 296.9266 PRESSURE: 224800 0 0 0 0 0 0 0 0 0 GPRESSURE: 224800 0 0 0 0 0 0 0 0 0 PRESSAVG: 224800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224800 0 0 0 0 0 0 0 0 0 ENERGY: 224800 3906.5811 6570.1976 5429.6691 1243.3282 -38.9042 -1308.8796 0.0000 36625.1325 7254.3400 59681.4646 301.6485 52427.1246 59743.8273 296.6107 PRESSURE: 224900 0 0 0 0 0 0 0 0 0 GPRESSURE: 224900 0 0 0 0 0 0 0 0 0 PRESSAVG: 224900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224900 0 0 0 0 0 0 0 0 0 ENERGY: 224900 3922.0378 6574.9913 5449.1273 1236.8476 -39.7949 -1298.0825 0.0000 36621.4539 7183.1415 59649.7221 298.6879 52466.5806 59715.6502 299.2953 PRESSURE: 225000 0 0 0 0 0 0 0 0 0 GPRESSURE: 225000 0 0 0 0 0 0 0 0 0 PRESSAVG: 225000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225000 0 0 0 0 0 0 0 0 0 TIMING: 225000 CPU: 4586.53, 0.0203026/step Wall: 4606.07, 0.0203785/step, 1.56801 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 225000 3838.2162 6610.9130 5436.5519 1290.6865 -40.3845 -1263.9634 0.0000 36629.3519 7191.7484 59693.1199 299.0458 52501.3715 59754.2992 298.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 225100 0 0 0 0 0 0 0 0 0 GPRESSURE: 225100 0 0 0 0 0 0 0 0 0 PRESSAVG: 225100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225100 0 0 0 0 0 0 0 0 0 ENERGY: 225100 3864.5268 6613.1112 5443.6745 1240.8247 -41.7577 -1230.8702 0.0000 36636.3829 7154.2588 59680.1509 297.4869 52525.8921 59740.7405 297.5413 PRESSURE: 225200 0 0 0 0 0 0 0 0 0 GPRESSURE: 225200 0 0 0 0 0 0 0 0 0 PRESSAVG: 225200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225200 0 0 0 0 0 0 0 0 0 ENERGY: 225200 3903.7626 6654.7995 5400.6460 1211.1266 -40.6119 -1238.8989 0.0000 36641.9090 7105.2547 59637.9877 295.4492 52532.7330 59699.6239 296.9260 PRESSURE: 225300 0 0 0 0 0 0 0 0 0 GPRESSURE: 225300 0 0 0 0 0 0 0 0 0 PRESSAVG: 225300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225300 0 0 0 0 0 0 0 0 0 ENERGY: 225300 3898.2047 6687.7794 5393.4607 1261.1728 -39.4689 -1273.0677 0.0000 36648.9507 7129.7640 59706.7958 296.4684 52577.0317 59772.2821 298.0031 PRESSURE: 225400 0 0 0 0 0 0 0 0 0 GPRESSURE: 225400 0 0 0 0 0 0 0 0 0 PRESSAVG: 225400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225400 0 0 0 0 0 0 0 0 0 ENERGY: 225400 3891.7694 6672.1928 5375.5614 1252.1319 -39.8297 -1300.7942 0.0000 36665.3907 7249.0329 59765.4551 301.4278 52516.4222 59828.4577 299.4175 PRESSURE: 225500 0 0 0 0 0 0 0 0 0 GPRESSURE: 225500 0 0 0 0 0 0 0 0 0 PRESSAVG: 225500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225500 0 0 0 0 0 0 0 0 0 ENERGY: 225500 3862.0160 6755.4426 5367.8368 1246.4749 -39.7500 -1311.0812 0.0000 36681.7245 7239.9157 59802.5793 301.0487 52562.6636 59863.4830 300.0471 PRESSURE: 225600 0 0 0 0 0 0 0 0 0 GPRESSURE: 225600 0 0 0 0 0 0 0 0 0 PRESSAVG: 225600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225600 0 0 0 0 0 0 0 0 0 ENERGY: 225600 3877.7315 6640.2937 5438.6553 1275.7841 -40.0872 -1277.3558 0.0000 36668.1706 7193.3066 59776.4988 299.1106 52583.1921 59839.3194 299.6807 PRESSURE: 225700 0 0 0 0 0 0 0 0 0 GPRESSURE: 225700 0 0 0 0 0 0 0 0 0 PRESSAVG: 225700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225700 0 0 0 0 0 0 0 0 0 ENERGY: 225700 3948.0672 6669.0652 5457.5191 1267.7565 -38.2826 -1281.1098 0.0000 36650.7646 7160.3687 59834.1490 297.7410 52673.7804 59894.4031 298.2121 PRESSURE: 225800 0 0 0 0 0 0 0 0 0 GPRESSURE: 225800 0 0 0 0 0 0 0 0 0 PRESSAVG: 225800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225800 0 0 0 0 0 0 0 0 0 ENERGY: 225800 3902.7689 6706.2388 5423.7933 1230.1850 -38.2622 -1259.2954 0.0000 36650.1052 7182.8014 59798.3351 298.6738 52615.5337 59855.6612 299.8913 PRESSURE: 225900 0 0 0 0 0 0 0 0 0 GPRESSURE: 225900 0 0 0 0 0 0 0 0 0 PRESSAVG: 225900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225900 0 0 0 0 0 0 0 0 0 ENERGY: 225900 3960.8901 6662.6987 5421.1616 1245.8522 -39.3232 -1292.1951 0.0000 36644.6891 7124.8405 59728.6139 296.2637 52603.7734 59786.4403 298.2314 PRESSURE: 226000 0 0 0 0 0 0 0 0 0 GPRESSURE: 226000 0 0 0 0 0 0 0 0 0 PRESSAVG: 226000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226000 0 0 0 0 0 0 0 0 0 TIMING: 226000 CPU: 4606.92, 0.0203932/step Wall: 4626.59, 0.0205271/step, 1.57374 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 226000 3954.0014 6666.8486 5398.6848 1246.3175 -41.6576 -1189.4267 0.0000 36640.2640 7162.3098 59837.3418 297.8217 52675.0320 59895.3243 299.4942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 226000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 226000 WRITING COORDINATES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226100 0 0 0 0 0 0 0 0 0 GPRESSURE: 226100 0 0 0 0 0 0 0 0 0 PRESSAVG: 226100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226100 0 0 0 0 0 0 0 0 0 ENERGY: 226100 3917.8433 6638.3385 5461.6262 1253.4375 -39.3090 -1289.6614 0.0000 36641.2377 7233.0102 59816.5230 300.7616 52583.5128 59886.5168 300.3758 PRESSURE: 226200 0 0 0 0 0 0 0 0 0 GPRESSURE: 226200 0 0 0 0 0 0 0 0 0 PRESSAVG: 226200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226200 0 0 0 0 0 0 0 0 0 ENERGY: 226200 3911.0048 6617.8183 5466.0940 1269.7528 -40.7512 -1301.5806 0.0000 36650.7629 7155.3914 59728.4924 297.5340 52573.1010 59788.2471 299.1992 PRESSURE: 226300 0 0 0 0 0 0 0 0 0 GPRESSURE: 226300 0 0 0 0 0 0 0 0 0 PRESSAVG: 226300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226300 0 0 0 0 0 0 0 0 0 ENERGY: 226300 3914.8892 6524.7812 5429.2653 1260.8855 -40.2046 -1190.1677 0.0000 36620.3639 7180.9722 59700.7850 298.5977 52519.8128 59766.6465 298.2301 PRESSURE: 226400 0 0 0 0 0 0 0 0 0 GPRESSURE: 226400 0 0 0 0 0 0 0 0 0 PRESSAVG: 226400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226400 0 0 0 0 0 0 0 0 0 ENERGY: 226400 3866.7219 6628.6879 5411.8213 1275.2457 -39.4732 -1223.2821 0.0000 36604.9017 7064.8779 59589.5011 293.7703 52524.6232 59648.8074 296.9159 PRESSURE: 226500 0 0 0 0 0 0 0 0 0 GPRESSURE: 226500 0 0 0 0 0 0 0 0 0 PRESSAVG: 226500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226500 0 0 0 0 0 0 0 0 0 ENERGY: 226500 3930.7217 6548.5074 5448.3939 1230.4181 -41.4059 -1204.7213 0.0000 36623.8900 7136.3187 59672.1226 296.7409 52535.8039 59735.7143 297.3787 PRESSURE: 226600 0 0 0 0 0 0 0 0 0 GPRESSURE: 226600 0 0 0 0 0 0 0 0 0 PRESSAVG: 226600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226600 0 0 0 0 0 0 0 0 0 ENERGY: 226600 3833.9397 6645.1551 5435.4285 1238.6986 -38.9249 -1218.4620 0.0000 36646.9968 7101.1763 59644.0082 295.2797 52542.8319 59708.7821 296.7212 PRESSURE: 226700 0 0 0 0 0 0 0 0 0 GPRESSURE: 226700 0 0 0 0 0 0 0 0 0 PRESSAVG: 226700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226700 0 0 0 0 0 0 0 0 0 ENERGY: 226700 3938.1411 6600.6658 5407.5931 1210.2294 -40.3353 -1246.4418 0.0000 36663.8667 7172.9904 59706.7094 298.2658 52533.7190 59766.8619 297.4875 PRESSURE: 226800 0 0 0 0 0 0 0 0 0 GPRESSURE: 226800 0 0 0 0 0 0 0 0 0 PRESSAVG: 226800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226800 0 0 0 0 0 0 0 0 0 ENERGY: 226800 3846.3177 6569.8770 5442.7069 1213.4242 -40.7060 -1207.0178 0.0000 36653.3795 7174.0614 59652.0429 298.3104 52477.9815 59715.2782 296.0690 PRESSURE: 226900 0 0 0 0 0 0 0 0 0 GPRESSURE: 226900 0 0 0 0 0 0 0 0 0 PRESSAVG: 226900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226900 0 0 0 0 0 0 0 0 0 ENERGY: 226900 3972.8929 6666.5208 5366.4117 1239.3848 -42.0147 -1310.5765 0.0000 36672.2883 7240.0355 59804.9427 301.0537 52564.9072 59859.8134 297.8763 PRESSURE: 227000 0 0 0 0 0 0 0 0 0 GPRESSURE: 227000 0 0 0 0 0 0 0 0 0 PRESSAVG: 227000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227000 0 0 0 0 0 0 0 0 0 TIMING: 227000 CPU: 4627.29, 0.0203699/step Wall: 4647.04, 0.0204494/step, 1.56211 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 227000 3953.7840 6639.3102 5474.6360 1225.6185 -40.6359 -1230.8287 0.0000 36641.5056 7140.3716 59803.7613 296.9095 52663.3897 59870.9941 299.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 227000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 227000 WRITING COORDINATES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 227100 0 0 0 0 0 0 0 0 0 GPRESSURE: 227100 0 0 0 0 0 0 0 0 0 PRESSAVG: 227100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227100 0 0 0 0 0 0 0 0 0 ENERGY: 227100 3898.9381 6651.3673 5420.5851 1274.2072 -42.0448 -1299.3461 0.0000 36639.4268 7162.5595 59705.6931 297.8321 52543.1336 59769.5363 298.2952 PRESSURE: 227200 0 0 0 0 0 0 0 0 0 GPRESSURE: 227200 0 0 0 0 0 0 0 0 0 PRESSAVG: 227200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227200 0 0 0 0 0 0 0 0 0 ENERGY: 227200 3900.7111 6655.5413 5459.8336 1256.5665 -40.6497 -1287.5298 0.0000 36635.3793 7133.4460 59713.2983 296.6215 52579.8523 59769.6912 298.8908 PRESSURE: 227300 0 0 0 0 0 0 0 0 0 GPRESSURE: 227300 0 0 0 0 0 0 0 0 0 PRESSAVG: 227300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227300 0 0 0 0 0 0 0 0 0 ENERGY: 227300 3922.3311 6652.0761 5436.2238 1260.1168 -39.7674 -1314.9342 0.0000 36608.4900 7130.7303 59655.2666 296.5086 52524.5363 59720.5764 297.3391 PRESSURE: 227400 0 0 0 0 0 0 0 0 0 GPRESSURE: 227400 0 0 0 0 0 0 0 0 0 PRESSAVG: 227400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227400 0 0 0 0 0 0 0 0 0 ENERGY: 227400 3912.3239 6525.2528 5393.8340 1247.4700 -41.0411 -1285.2459 0.0000 36639.0510 7138.5373 59530.1819 296.8332 52391.6446 59596.9045 295.5985 PRESSURE: 227500 0 0 0 0 0 0 0 0 0 GPRESSURE: 227500 0 0 0 0 0 0 0 0 0 PRESSAVG: 227500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227500 0 0 0 0 0 0 0 0 0 ENERGY: 227500 3878.6169 6642.1780 5396.3980 1242.0872 -41.6653 -1276.8324 0.0000 36622.5630 7147.2356 59610.5811 297.1949 52463.3455 59666.5555 295.2554 PRESSURE: 227600 0 0 0 0 0 0 0 0 0 GPRESSURE: 227600 0 0 0 0 0 0 0 0 0 PRESSAVG: 227600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227600 0 0 0 0 0 0 0 0 0 ENERGY: 227600 3890.9014 6655.9714 5422.8021 1210.5340 -39.6980 -1229.9729 0.0000 36631.7959 7143.3398 59685.6736 297.0329 52542.3338 59752.7939 296.7448 PRESSURE: 227700 0 0 0 0 0 0 0 0 0 GPRESSURE: 227700 0 0 0 0 0 0 0 0 0 PRESSAVG: 227700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227700 0 0 0 0 0 0 0 0 0 ENERGY: 227700 3900.4221 6684.0302 5430.7722 1212.8172 -38.0781 -1254.9494 0.0000 36647.9246 7159.9668 59742.9057 297.7243 52582.9389 59807.1606 298.3443 PRESSURE: 227800 0 0 0 0 0 0 0 0 0 GPRESSURE: 227800 0 0 0 0 0 0 0 0 0 PRESSAVG: 227800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227800 0 0 0 0 0 0 0 0 0 ENERGY: 227800 3829.2912 6586.6233 5462.2235 1248.4749 -37.2866 -1241.7913 0.0000 36635.2385 7182.7980 59665.5715 298.6736 52482.7735 59726.9353 297.5997 PRESSURE: 227900 0 0 0 0 0 0 0 0 0 GPRESSURE: 227900 0 0 0 0 0 0 0 0 0 PRESSAVG: 227900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227900 0 0 0 0 0 0 0 0 0 ENERGY: 227900 3913.1005 6549.3620 5405.8837 1285.3937 -37.4907 -1227.4293 0.0000 36647.4667 7096.9693 59633.2559 295.1047 52536.2867 59691.0271 295.9179 PRESSURE: 228000 0 0 0 0 0 0 0 0 0 GPRESSURE: 228000 0 0 0 0 0 0 0 0 0 PRESSAVG: 228000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228000 0 0 0 0 0 0 0 0 0 TIMING: 228000 CPU: 4647.63, 0.0203388/step Wall: 4667.46, 0.020417/step, 1.55396 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 228000 3932.5738 6695.4555 5428.7608 1207.9135 -41.3742 -1291.8579 0.0000 36668.2925 7081.4018 59681.1657 294.4574 52599.7639 59735.5114 296.7269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 228000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 228000 WRITING COORDINATES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 228100 0 0 0 0 0 0 0 0 0 GPRESSURE: 228100 0 0 0 0 0 0 0 0 0 PRESSAVG: 228100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228100 0 0 0 0 0 0 0 0 0 ENERGY: 228100 3921.0677 6684.0691 5444.5816 1240.1169 -40.0478 -1260.1019 0.0000 36635.5091 7105.1047 59730.2993 295.4430 52625.1946 59787.9793 297.7714 PRESSURE: 228200 0 0 0 0 0 0 0 0 0 GPRESSURE: 228200 0 0 0 0 0 0 0 0 0 PRESSAVG: 228200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228200 0 0 0 0 0 0 0 0 0 ENERGY: 228200 3894.4481 6611.5222 5388.1104 1229.2619 -40.7824 -1236.3098 0.0000 36648.7930 7158.7335 59653.7770 297.6730 52495.0434 59720.4539 298.4993 LDB: ============= START OF LOAD BALANCING ============== 4673.72 LDB: ============== END OF LOAD BALANCING =============== 4673.72 LDB: =============== DONE WITH MIGRATION ================ 4673.72 PRESSURE: 228300 0 0 0 0 0 0 0 0 0 GPRESSURE: 228300 0 0 0 0 0 0 0 0 0 PRESSAVG: 228300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228300 0 0 0 0 0 0 0 0 0 ENERGY: 228300 3907.3254 6674.8040 5409.9427 1238.2016 -40.0936 -1237.1458 0.0000 36636.3764 7073.2737 59662.6844 294.1194 52589.4107 59725.4251 296.6539 LDB: ============= START OF LOAD BALANCING ============== 4675.78 LDB: ============== END OF LOAD BALANCING =============== 4675.78 LDB: =============== DONE WITH MIGRATION ================ 4675.78 PRESSURE: 228400 0 0 0 0 0 0 0 0 0 GPRESSURE: 228400 0 0 0 0 0 0 0 0 0 PRESSAVG: 228400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228400 0 0 0 0 0 0 0 0 0 ENERGY: 228400 3961.3100 6597.0278 5382.1978 1249.1210 -39.7150 -1140.8683 0.0000 36630.0969 7073.8444 59713.0147 294.1432 52639.1703 59769.8861 297.8160 PRESSURE: 228500 0 0 0 0 0 0 0 0 0 GPRESSURE: 228500 0 0 0 0 0 0 0 0 0 PRESSAVG: 228500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228500 0 0 0 0 0 0 0 0 0 ENERGY: 228500 3979.1505 6618.1663 5415.9280 1204.1729 -39.1425 -1156.0655 0.0000 36625.9812 7035.3246 59683.5156 292.5414 52648.1910 59741.5535 297.4673 PRESSURE: 228600 0 0 0 0 0 0 0 0 0 GPRESSURE: 228600 0 0 0 0 0 0 0 0 0 PRESSAVG: 228600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228600 0 0 0 0 0 0 0 0 0 ENERGY: 228600 3961.2273 6603.5430 5432.6879 1221.7703 -39.1860 -1206.9368 0.0000 36629.6401 7080.5482 59683.2940 294.4219 52602.7457 59748.2639 296.8460 PRESSURE: 228700 0 0 0 0 0 0 0 0 0 GPRESSURE: 228700 0 0 0 0 0 0 0 0 0 PRESSAVG: 228700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228700 0 0 0 0 0 0 0 0 0 ENERGY: 228700 3845.5915 6663.3659 5395.6774 1188.7322 -40.4334 -1286.2680 0.0000 36664.1192 7218.1628 59648.9475 300.1442 52430.7847 59715.6699 297.4645 PRESSURE: 228800 0 0 0 0 0 0 0 0 0 GPRESSURE: 228800 0 0 0 0 0 0 0 0 0 PRESSAVG: 228800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228800 0 0 0 0 0 0 0 0 0 ENERGY: 228800 3850.9414 6547.3550 5426.8172 1228.4582 -37.6712 -1198.9287 0.0000 36637.8839 7103.9747 59558.8303 295.3960 52454.8556 59622.0713 296.2979 PRESSURE: 228900 0 0 0 0 0 0 0 0 0 GPRESSURE: 228900 0 0 0 0 0 0 0 0 0 PRESSAVG: 228900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228900 0 0 0 0 0 0 0 0 0 ENERGY: 228900 3838.2160 6549.8970 5418.5474 1252.8510 -39.1279 -1250.6103 0.0000 36647.3252 7119.3694 59536.4678 296.0362 52417.0984 59606.4664 295.0991 PRESSURE: 229000 0 0 0 0 0 0 0 0 0 GPRESSURE: 229000 0 0 0 0 0 0 0 0 0 PRESSAVG: 229000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229000 0 0 0 0 0 0 0 0 0 TIMING: 229000 CPU: 4667.99, 0.0203599/step Wall: 4687.91, 0.0204458/step, 1.55047 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 229000 3864.5158 6599.3531 5387.8000 1229.9454 -39.5680 -1238.4890 0.0000 36591.1920 7129.1258 59523.8751 296.4419 52394.7493 59586.4020 294.3087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 229000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 229000 WRITING COORDINATES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 229100 0 0 0 0 0 0 0 0 0 GPRESSURE: 229100 0 0 0 0 0 0 0 0 0 PRESSAVG: 229100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229100 0 0 0 0 0 0 0 0 0 ENERGY: 229100 3857.5764 6612.0156 5397.0541 1251.7797 -38.5501 -1218.8026 0.0000 36613.8635 7164.4969 59639.4336 297.9126 52474.9367 59705.8423 295.8901 PRESSURE: 229200 0 0 0 0 0 0 0 0 0 GPRESSURE: 229200 0 0 0 0 0 0 0 0 0 PRESSAVG: 229200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229200 0 0 0 0 0 0 0 0 0 ENERGY: 229200 3940.6147 6547.5401 5420.5831 1255.6979 -40.2596 -1270.6021 0.0000 36610.8584 7160.9713 59625.4039 297.7660 52464.4326 59692.4226 297.4238 PRESSURE: 229300 0 0 0 0 0 0 0 0 0 GPRESSURE: 229300 0 0 0 0 0 0 0 0 0 PRESSAVG: 229300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229300 0 0 0 0 0 0 0 0 0 ENERGY: 229300 3943.5088 6553.7645 5458.9779 1268.4145 -40.5704 -1224.1474 0.0000 36626.1325 7149.4605 59735.5408 297.2874 52586.0803 59799.8734 297.5268 PRESSURE: 229400 0 0 0 0 0 0 0 0 0 GPRESSURE: 229400 0 0 0 0 0 0 0 0 0 PRESSAVG: 229400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229400 0 0 0 0 0 0 0 0 0 ENERGY: 229400 3910.2670 6594.5130 5404.0515 1288.4667 -39.5242 -1240.8101 0.0000 36631.7155 7110.8625 59659.5420 295.6824 52548.6795 59716.7269 296.6615 PRESSURE: 229500 0 0 0 0 0 0 0 0 0 GPRESSURE: 229500 0 0 0 0 0 0 0 0 0 PRESSAVG: 229500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229500 0 0 0 0 0 0 0 0 0 ENERGY: 229500 3880.6195 6633.9292 5407.2148 1257.5252 -39.7305 -1276.2807 0.0000 36635.5275 7091.7070 59590.5119 294.8859 52498.8049 59653.7414 296.4791 PRESSURE: 229600 0 0 0 0 0 0 0 0 0 GPRESSURE: 229600 0 0 0 0 0 0 0 0 0 PRESSAVG: 229600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229600 0 0 0 0 0 0 0 0 0 ENERGY: 229600 3839.3479 6526.7228 5437.3106 1268.2926 -39.5800 -1250.0677 0.0000 36663.2674 7219.1775 59664.4711 300.1864 52445.2936 59728.4828 297.3330 PRESSURE: 229700 0 0 0 0 0 0 0 0 0 GPRESSURE: 229700 0 0 0 0 0 0 0 0 0 PRESSAVG: 229700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229700 0 0 0 0 0 0 0 0 0 ENERGY: 229700 3914.1363 6694.4712 5415.4278 1268.8194 -39.4296 -1261.9558 0.0000 36655.2294 7097.1298 59743.8286 295.1114 52646.6988 59806.4446 298.9110 PRESSURE: 229800 0 0 0 0 0 0 0 0 0 GPRESSURE: 229800 0 0 0 0 0 0 0 0 0 PRESSAVG: 229800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229800 0 0 0 0 0 0 0 0 0 ENERGY: 229800 3892.3031 6604.8206 5425.7259 1250.4791 -40.0212 -1205.8412 0.0000 36619.8898 7207.8568 59755.2130 299.7156 52547.3562 59822.1415 298.7350 PRESSURE: 229900 0 0 0 0 0 0 0 0 0 GPRESSURE: 229900 0 0 0 0 0 0 0 0 0 PRESSAVG: 229900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229900 0 0 0 0 0 0 0 0 0 ENERGY: 229900 3906.9102 6735.4213 5416.9336 1220.0691 -40.6739 -1179.0797 0.0000 36600.9755 7092.4612 59753.0173 294.9173 52660.5561 59811.1186 299.4064 PRESSURE: 230000 0 0 0 0 0 0 0 0 0 GPRESSURE: 230000 0 0 0 0 0 0 0 0 0 PRESSAVG: 230000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230000 0 0 0 0 0 0 0 0 0 TIMING: 230000 CPU: 4688.35, 0.0203566/step Wall: 4708.35, 0.0204476/step, 1.54493 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230000 3899.3121 6583.2019 5414.6366 1237.7471 -38.8932 -1174.1531 0.0000 36595.5006 7051.8531 59569.2051 293.2287 52517.3520 59630.4912 297.3777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 230100 0 0 0 0 0 0 0 0 0 GPRESSURE: 230100 0 0 0 0 0 0 0 0 0 PRESSAVG: 230100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230100 0 0 0 0 0 0 0 0 0 ENERGY: 230100 3947.5342 6639.2477 5367.2426 1257.9675 -39.2843 -1307.5553 0.0000 36618.5829 7069.1652 59552.9004 293.9486 52483.7352 59613.1554 295.3075 PRESSURE: 230200 0 0 0 0 0 0 0 0 0 GPRESSURE: 230200 0 0 0 0 0 0 0 0 0 PRESSAVG: 230200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230200 0 0 0 0 0 0 0 0 0 ENERGY: 230200 3916.7073 6579.8981 5378.0420 1204.6384 -40.4257 -1214.3018 0.0000 36625.1436 7159.9551 59609.6569 297.7238 52449.7018 59671.4675 296.2855 PRESSURE: 230300 0 0 0 0 0 0 0 0 0 GPRESSURE: 230300 0 0 0 0 0 0 0 0 0 PRESSAVG: 230300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230300 0 0 0 0 0 0 0 0 0 ENERGY: 230300 3968.0329 6575.0177 5380.8752 1240.9090 -40.8902 -1291.1120 0.0000 36622.2025 7173.9039 59628.9390 298.3038 52455.0351 59691.5475 296.8730 PRESSURE: 230400 0 0 0 0 0 0 0 0 0 GPRESSURE: 230400 0 0 0 0 0 0 0 0 0 PRESSAVG: 230400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230400 0 0 0 0 0 0 0 0 0 ENERGY: 230400 3889.1602 6605.6970 5401.7497 1212.5121 -40.0288 -1171.8432 0.0000 36625.0408 7163.4128 59685.7007 297.8676 52522.2880 59750.5024 298.6962 PRESSURE: 230500 0 0 0 0 0 0 0 0 0 GPRESSURE: 230500 0 0 0 0 0 0 0 0 0 PRESSAVG: 230500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230500 0 0 0 0 0 0 0 0 0 ENERGY: 230500 3951.0984 6669.8752 5364.6053 1290.4380 -38.6998 -1253.3985 0.0000 36627.2182 7122.4915 59733.6281 296.1660 52611.1367 59799.0253 298.8361 PRESSURE: 230600 0 0 0 0 0 0 0 0 0 GPRESSURE: 230600 0 0 0 0 0 0 0 0 0 PRESSAVG: 230600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230600 0 0 0 0 0 0 0 0 0 ENERGY: 230600 3860.8620 6681.7656 5435.2970 1224.1592 -39.6731 -1286.1858 0.0000 36661.0509 7159.0977 59696.3735 297.6881 52537.2758 59765.3135 298.0636 PRESSURE: 230700 0 0 0 0 0 0 0 0 0 GPRESSURE: 230700 0 0 0 0 0 0 0 0 0 PRESSAVG: 230700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230700 0 0 0 0 0 0 0 0 0 ENERGY: 230700 3886.1252 6510.2073 5422.8008 1239.7853 -38.6300 -1265.5503 0.0000 36656.7985 7222.4825 59634.0194 300.3238 52411.5369 59701.9409 297.3491 PRESSURE: 230800 0 0 0 0 0 0 0 0 0 GPRESSURE: 230800 0 0 0 0 0 0 0 0 0 PRESSAVG: 230800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230800 0 0 0 0 0 0 0 0 0 ENERGY: 230800 3964.8472 6572.2708 5355.5530 1276.6303 -39.3693 -1233.3734 0.0000 36660.8883 7083.8791 59641.3260 294.5604 52557.4469 59702.4086 296.6815 PRESSURE: 230900 0 0 0 0 0 0 0 0 0 GPRESSURE: 230900 0 0 0 0 0 0 0 0 0 PRESSAVG: 230900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230900 0 0 0 0 0 0 0 0 0 ENERGY: 230900 3838.7298 6626.9462 5395.4495 1280.9534 -40.1416 -1240.7213 0.0000 36654.9783 7170.9187 59687.1129 298.1797 52516.1942 59753.9835 297.7756 PRESSURE: 231000 0 0 0 0 0 0 0 0 0 GPRESSURE: 231000 0 0 0 0 0 0 0 0 0 PRESSAVG: 231000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231000 0 0 0 0 0 0 0 0 0 TIMING: 231000 CPU: 4708.72, 0.0203751/step Wall: 4728.81, 0.0204515/step, 1.53954 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 231000 3851.2711 6661.4014 5387.8542 1202.7800 -41.4051 -1223.6139 0.0000 36655.9504 7140.8830 59635.1211 296.9307 52494.2381 59699.1072 297.6482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 231000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 231000 WRITING COORDINATES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231100 0 0 0 0 0 0 0 0 0 GPRESSURE: 231100 0 0 0 0 0 0 0 0 0 PRESSAVG: 231100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231100 0 0 0 0 0 0 0 0 0 ENERGY: 231100 3970.7472 6547.2492 5389.0619 1242.8488 -39.6294 -1263.1738 0.0000 36655.4099 7247.8798 59750.3936 301.3799 52502.5138 59813.1446 298.0430 PRESSURE: 231200 0 0 0 0 0 0 0 0 0 GPRESSURE: 231200 0 0 0 0 0 0 0 0 0 PRESSAVG: 231200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231200 0 0 0 0 0 0 0 0 0 ENERGY: 231200 3932.9545 6600.1135 5386.1922 1290.3961 -38.9470 -1219.9612 0.0000 36621.2481 7324.4783 59896.4746 304.5650 52571.9963 59958.0670 301.4632 PRESSURE: 231300 0 0 0 0 0 0 0 0 0 GPRESSURE: 231300 0 0 0 0 0 0 0 0 0 PRESSAVG: 231300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231300 0 0 0 0 0 0 0 0 0 ENERGY: 231300 3914.9440 6766.4347 5389.5997 1208.9283 -39.7366 -1276.7973 0.0000 36637.6239 7261.8706 59862.8674 301.9616 52600.9968 59922.5945 301.7486 PRESSURE: 231400 0 0 0 0 0 0 0 0 0 GPRESSURE: 231400 0 0 0 0 0 0 0 0 0 PRESSAVG: 231400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231400 0 0 0 0 0 0 0 0 0 ENERGY: 231400 3941.7246 6683.1428 5426.7105 1224.3211 -40.6764 -1232.8057 0.0000 36639.6877 7225.4995 59867.6040 300.4492 52642.1045 59924.9510 302.1346 PRESSURE: 231500 0 0 0 0 0 0 0 0 0 GPRESSURE: 231500 0 0 0 0 0 0 0 0 0 PRESSAVG: 231500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231500 0 0 0 0 0 0 0 0 0 ENERGY: 231500 3951.8079 6738.6584 5401.0975 1256.2799 -40.6586 -1292.0101 0.0000 36616.1868 7206.1019 59837.4637 299.6427 52631.3618 59904.2801 301.5059 PRESSURE: 231600 0 0 0 0 0 0 0 0 0 GPRESSURE: 231600 0 0 0 0 0 0 0 0 0 PRESSAVG: 231600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231600 0 0 0 0 0 0 0 0 0 ENERGY: 231600 3958.8781 6640.2480 5414.9650 1227.7624 -39.3677 -1215.6305 0.0000 36580.1687 7231.6266 59798.6506 300.7040 52567.0240 59864.1086 300.6238 PRESSURE: 231700 0 0 0 0 0 0 0 0 0 GPRESSURE: 231700 0 0 0 0 0 0 0 0 0 PRESSAVG: 231700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231700 0 0 0 0 0 0 0 0 0 ENERGY: 231700 3938.0143 6634.3913 5411.7613 1226.7395 -39.7997 -1209.6511 0.0000 36607.0173 7176.3148 59744.7877 298.4041 52568.4730 59809.1254 299.2995 PRESSURE: 231800 0 0 0 0 0 0 0 0 0 GPRESSURE: 231800 0 0 0 0 0 0 0 0 0 PRESSAVG: 231800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231800 0 0 0 0 0 0 0 0 0 ENERGY: 231800 3940.7813 6632.6851 5438.6498 1201.5007 -40.6695 -1237.2390 0.0000 36615.7464 7199.7709 59751.2257 299.3794 52551.4548 59813.2012 299.1697 PRESSURE: 231900 0 0 0 0 0 0 0 0 0 GPRESSURE: 231900 0 0 0 0 0 0 0 0 0 PRESSAVG: 231900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231900 0 0 0 0 0 0 0 0 0 ENERGY: 231900 3948.3820 6558.8311 5361.1729 1246.9234 -41.4101 -1237.5653 0.0000 36624.9017 7316.1099 59777.3458 304.2170 52461.2359 59844.3746 300.1622 PRESSURE: 232000 0 0 0 0 0 0 0 0 0 GPRESSURE: 232000 0 0 0 0 0 0 0 0 0 PRESSAVG: 232000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232000 0 0 0 0 0 0 0 0 0 TIMING: 232000 CPU: 4729.11, 0.0203847/step Wall: 4749.27, 0.0204617/step, 1.53463 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 232000 3906.4177 6572.0427 5406.6924 1228.0741 -40.6637 -1195.4366 0.0000 36625.5257 7188.2655 59690.9177 298.9010 52502.6522 59748.9364 299.5830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 232000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 232000 WRITING COORDINATES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 232100 0 0 0 0 0 0 0 0 0 GPRESSURE: 232100 0 0 0 0 0 0 0 0 0 PRESSAVG: 232100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232100 0 0 0 0 0 0 0 0 0 ENERGY: 232100 3942.5141 6608.1605 5442.8851 1273.0078 -40.4129 -1183.4762 0.0000 36614.3844 7094.7120 59751.7747 295.0109 52657.0627 59812.5020 298.4310 PRESSURE: 232200 0 0 0 0 0 0 0 0 0 GPRESSURE: 232200 0 0 0 0 0 0 0 0 0 PRESSAVG: 232200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232200 0 0 0 0 0 0 0 0 0 ENERGY: 232200 3915.5141 6584.3388 5383.7938 1245.9869 -40.5502 -1188.6105 0.0000 36600.6663 7181.3703 59682.5095 298.6143 52501.1392 59746.0574 298.4720 LDB: ============= START OF LOAD BALANCING ============== 4755.51 LDB: ============== END OF LOAD BALANCING =============== 4755.51 LDB: =============== DONE WITH MIGRATION ================ 4755.51 PRESSURE: 232300 0 0 0 0 0 0 0 0 0 GPRESSURE: 232300 0 0 0 0 0 0 0 0 0 PRESSAVG: 232300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232300 0 0 0 0 0 0 0 0 0 ENERGY: 232300 3869.7241 6669.9672 5439.6572 1252.6095 -40.9313 -1279.7682 0.0000 36644.3552 7142.9542 59698.5679 297.0169 52555.6137 59763.9756 298.9389 LDB: ============= START OF LOAD BALANCING ============== 4757.56 LDB: ============== END OF LOAD BALANCING =============== 4757.56 LDB: =============== DONE WITH MIGRATION ================ 4757.56 PRESSURE: 232400 0 0 0 0 0 0 0 0 0 GPRESSURE: 232400 0 0 0 0 0 0 0 0 0 PRESSAVG: 232400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232400 0 0 0 0 0 0 0 0 0 ENERGY: 232400 3906.3129 6589.5154 5408.4074 1233.3993 -41.1148 -1237.5611 0.0000 36660.9268 7220.9329 59740.8188 300.2594 52519.8859 59803.8640 298.6268 PRESSURE: 232500 0 0 0 0 0 0 0 0 0 GPRESSURE: 232500 0 0 0 0 0 0 0 0 0 PRESSAVG: 232500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232500 0 0 0 0 0 0 0 0 0 ENERGY: 232500 3880.1331 6671.7692 5392.7481 1248.6327 -38.9835 -1231.3913 0.0000 36653.2851 7170.1015 59746.2950 298.1457 52576.1935 59808.9014 298.1997 PRESSURE: 232600 0 0 0 0 0 0 0 0 0 GPRESSURE: 232600 0 0 0 0 0 0 0 0 0 PRESSAVG: 232600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232600 0 0 0 0 0 0 0 0 0 ENERGY: 232600 3873.3767 6644.0212 5413.9210 1276.5798 -38.3989 -1263.7996 0.0000 36652.7132 7183.5849 59741.9983 298.7064 52558.4134 59799.3566 298.7125 PRESSURE: 232700 0 0 0 0 0 0 0 0 0 GPRESSURE: 232700 0 0 0 0 0 0 0 0 0 PRESSAVG: 232700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232700 0 0 0 0 0 0 0 0 0 ENERGY: 232700 3828.8270 6666.3271 5397.0111 1258.1143 -40.0055 -1273.8781 0.0000 36637.8253 7178.4484 59652.6695 298.4928 52474.2211 59719.6300 297.5921 PRESSURE: 232800 0 0 0 0 0 0 0 0 0 GPRESSURE: 232800 0 0 0 0 0 0 0 0 0 PRESSAVG: 232800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232800 0 0 0 0 0 0 0 0 0 ENERGY: 232800 3863.2117 6556.8918 5429.7213 1272.5153 -41.2538 -1209.8943 0.0000 36609.9614 7150.8297 59631.9831 297.3443 52481.1534 59689.0524 297.5418 PRESSURE: 232900 0 0 0 0 0 0 0 0 0 GPRESSURE: 232900 0 0 0 0 0 0 0 0 0 PRESSAVG: 232900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232900 0 0 0 0 0 0 0 0 0 ENERGY: 232900 3894.8444 6596.7762 5401.1279 1287.0288 -41.4110 -1246.9027 0.0000 36600.4180 7047.4204 59539.3019 293.0444 52491.8815 59603.6612 296.8232 PRESSURE: 233000 0 0 0 0 0 0 0 0 0 GPRESSURE: 233000 0 0 0 0 0 0 0 0 0 PRESSAVG: 233000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233000 0 0 0 0 0 0 0 0 0 TIMING: 233000 CPU: 4749.44, 0.0203363/step Wall: 4769.71, 0.0204386/step, 1.52721 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 233000 3853.3452 6649.5081 5413.8851 1227.3640 -39.1808 -1259.4308 0.0000 36612.2152 7233.3344 59691.0404 300.7750 52457.7060 59757.0220 297.1884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 233000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 233000 WRITING COORDINATES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 233100 0 0 0 0 0 0 0 0 0 GPRESSURE: 233100 0 0 0 0 0 0 0 0 0 PRESSAVG: 233100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233100 0 0 0 0 0 0 0 0 0 ENERGY: 233100 3842.0571 6741.9688 5441.0258 1201.1836 -38.8413 -1232.6652 0.0000 36611.7734 7162.9616 59729.4638 297.8488 52566.5022 59790.3995 299.0205 PRESSURE: 233200 0 0 0 0 0 0 0 0 0 GPRESSURE: 233200 0 0 0 0 0 0 0 0 0 PRESSAVG: 233200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233200 0 0 0 0 0 0 0 0 0 ENERGY: 233200 3922.2966 6669.4723 5427.9217 1243.2456 -40.8285 -1342.0651 0.0000 36649.4882 7137.3338 59666.8647 296.7832 52529.5309 59724.5665 298.2791 PRESSURE: 233300 0 0 0 0 0 0 0 0 0 GPRESSURE: 233300 0 0 0 0 0 0 0 0 0 PRESSAVG: 233300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233300 0 0 0 0 0 0 0 0 0 ENERGY: 233300 3882.1495 6530.7859 5424.6635 1292.4730 -40.6773 -1283.5007 0.0000 36666.0815 7213.9164 59685.8918 299.9676 52471.9754 59748.1963 296.3017 PRESSURE: 233400 0 0 0 0 0 0 0 0 0 GPRESSURE: 233400 0 0 0 0 0 0 0 0 0 PRESSAVG: 233400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233400 0 0 0 0 0 0 0 0 0 ENERGY: 233400 3895.4779 6517.5454 5465.1458 1216.5850 -39.2293 -1225.3097 0.0000 36658.4781 7166.6342 59655.3272 298.0015 52488.6931 59714.6363 298.2477 PRESSURE: 233500 0 0 0 0 0 0 0 0 0 GPRESSURE: 233500 0 0 0 0 0 0 0 0 0 PRESSAVG: 233500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233500 0 0 0 0 0 0 0 0 0 ENERGY: 233500 3849.4948 6689.2631 5408.9576 1253.3561 -39.5610 -1257.5098 0.0000 36660.7988 7206.4120 59771.2116 299.6556 52564.7996 59835.5688 298.0578 PRESSURE: 233600 0 0 0 0 0 0 0 0 0 GPRESSURE: 233600 0 0 0 0 0 0 0 0 0 PRESSAVG: 233600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233600 0 0 0 0 0 0 0 0 0 ENERGY: 233600 3965.6848 6645.6790 5444.5380 1235.0809 -40.6735 -1294.1876 0.0000 36653.3796 7177.5070 59787.0082 298.4536 52609.5012 59844.6621 299.3482 PRESSURE: 233700 0 0 0 0 0 0 0 0 0 GPRESSURE: 233700 0 0 0 0 0 0 0 0 0 PRESSAVG: 233700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233700 0 0 0 0 0 0 0 0 0 ENERGY: 233700 4056.5892 6632.4146 5389.3181 1214.0423 -39.0788 -1224.7706 0.0000 36649.0327 7219.9807 59897.5283 300.2198 52677.5476 59954.3696 300.5273 PRESSURE: 233800 0 0 0 0 0 0 0 0 0 GPRESSURE: 233800 0 0 0 0 0 0 0 0 0 PRESSAVG: 233800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233800 0 0 0 0 0 0 0 0 0 ENERGY: 233800 3924.0606 6608.4146 5401.7845 1280.3780 -41.5227 -1245.6720 0.0000 36635.2013 7275.8161 59838.4604 302.5415 52562.6443 59896.5688 302.1992 PRESSURE: 233900 0 0 0 0 0 0 0 0 0 GPRESSURE: 233900 0 0 0 0 0 0 0 0 0 PRESSAVG: 233900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233900 0 0 0 0 0 0 0 0 0 ENERGY: 233900 3904.0861 6651.1023 5439.0517 1227.6444 -39.3539 -1253.5399 0.0000 36641.4826 7251.8459 59822.3193 301.5448 52570.4733 59878.4214 301.0999 PRESSURE: 234000 0 0 0 0 0 0 0 0 0 GPRESSURE: 234000 0 0 0 0 0 0 0 0 0 PRESSAVG: 234000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234000 0 0 0 0 0 0 0 0 0 TIMING: 234000 CPU: 4769.85, 0.0204048/step Wall: 4790.19, 0.0204802/step, 1.52464 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 234000 3977.8730 6621.0452 5437.3719 1245.7641 -39.7502 -1263.2924 0.0000 36655.0838 7196.8659 59830.9614 299.2586 52634.0955 59897.3163 301.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 234000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 234000 WRITING COORDINATES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 234100 0 0 0 0 0 0 0 0 0 GPRESSURE: 234100 0 0 0 0 0 0 0 0 0 PRESSAVG: 234100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234100 0 0 0 0 0 0 0 0 0 ENERGY: 234100 3964.9231 6617.0659 5478.9988 1256.5237 -39.7139 -1286.8442 0.0000 36651.3152 7243.5816 59885.8503 301.2011 52642.2687 59952.9171 301.0347 PRESSURE: 234200 0 0 0 0 0 0 0 0 0 GPRESSURE: 234200 0 0 0 0 0 0 0 0 0 PRESSAVG: 234200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234200 0 0 0 0 0 0 0 0 0 ENERGY: 234200 3989.4742 6583.9043 5412.4556 1270.1613 -41.6874 -1187.4907 0.0000 36628.1212 7223.7127 59878.6511 300.3749 52654.9385 59941.7828 301.4296 PRESSURE: 234300 0 0 0 0 0 0 0 0 0 GPRESSURE: 234300 0 0 0 0 0 0 0 0 0 PRESSAVG: 234300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234300 0 0 0 0 0 0 0 0 0 ENERGY: 234300 3938.4140 6637.4371 5434.4610 1251.8122 -39.2884 -1257.6073 0.0000 36652.8640 7286.5701 59904.6629 302.9887 52618.0928 59971.3016 301.1433 PRESSURE: 234400 0 0 0 0 0 0 0 0 0 GPRESSURE: 234400 0 0 0 0 0 0 0 0 0 PRESSAVG: 234400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234400 0 0 0 0 0 0 0 0 0 ENERGY: 234400 3923.5321 6608.5475 5430.5385 1245.0902 -36.5647 -1175.0050 0.0000 36626.7300 7202.3021 59825.1708 299.4847 52622.8687 59883.4916 301.0991 PRESSURE: 234500 0 0 0 0 0 0 0 0 0 GPRESSURE: 234500 0 0 0 0 0 0 0 0 0 PRESSAVG: 234500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234500 0 0 0 0 0 0 0 0 0 ENERGY: 234500 3948.0804 6678.0156 5436.2093 1253.2115 -37.8075 -1269.6372 0.0000 36646.6562 7273.2579 59927.9862 302.4351 52654.7283 59993.9416 301.5416 PRESSURE: 234600 0 0 0 0 0 0 0 0 0 GPRESSURE: 234600 0 0 0 0 0 0 0 0 0 PRESSAVG: 234600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234600 0 0 0 0 0 0 0 0 0 ENERGY: 234600 3926.3530 6549.5110 5456.4807 1250.6515 -38.4899 -1221.4435 0.0000 36655.5352 7335.3018 59913.8999 305.0150 52578.5981 59982.4167 302.1952 PRESSURE: 234700 0 0 0 0 0 0 0 0 0 GPRESSURE: 234700 0 0 0 0 0 0 0 0 0 PRESSAVG: 234700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234700 0 0 0 0 0 0 0 0 0 ENERGY: 234700 3944.5190 6727.6096 5397.8599 1257.5394 -40.6802 -1290.3328 0.0000 36639.9854 7274.1029 59910.6032 302.4703 52636.5003 59974.3586 301.6303 PRESSURE: 234800 0 0 0 0 0 0 0 0 0 GPRESSURE: 234800 0 0 0 0 0 0 0 0 0 PRESSAVG: 234800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234800 0 0 0 0 0 0 0 0 0 ENERGY: 234800 3833.4946 6655.6118 5455.1625 1244.4580 -39.5334 -1215.5885 0.0000 36648.6991 7301.9031 59884.2073 303.6262 52582.3042 59946.9664 303.4137 PRESSURE: 234900 0 0 0 0 0 0 0 0 0 GPRESSURE: 234900 0 0 0 0 0 0 0 0 0 PRESSAVG: 234900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234900 0 0 0 0 0 0 0 0 0 ENERGY: 234900 3911.3447 6716.2700 5376.2953 1242.2412 -38.4982 -1275.1242 0.0000 36642.7852 7240.6002 59815.9142 301.0772 52575.3140 59888.1648 301.1095 PRESSURE: 235000 0 0 0 0 0 0 0 0 0 GPRESSURE: 235000 0 0 0 0 0 0 0 0 0 PRESSAVG: 235000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235000 0 0 0 0 0 0 0 0 0 TIMING: 235000 CPU: 4790.23, 0.020382/step Wall: 4810.64, 0.020458/step, 1.5173 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 235000 3956.1646 6745.4099 5437.2495 1219.1334 -40.4978 -1340.2088 0.0000 36630.0099 7209.7980 59817.0588 299.7963 52607.2608 59883.7109 300.6934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 235100 0 0 0 0 0 0 0 0 0 GPRESSURE: 235100 0 0 0 0 0 0 0 0 0 PRESSAVG: 235100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235100 0 0 0 0 0 0 0 0 0 ENERGY: 235100 3902.5086 6658.6418 5458.1706 1247.3642 -40.9198 -1169.6150 0.0000 36630.0442 7143.2637 59829.4583 297.0297 52686.1946 59896.8164 301.0170 PRESSURE: 235200 0 0 0 0 0 0 0 0 0 GPRESSURE: 235200 0 0 0 0 0 0 0 0 0 PRESSAVG: 235200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235200 0 0 0 0 0 0 0 0 0 ENERGY: 235200 3949.5527 6637.7068 5413.8016 1254.8272 -40.2023 -1273.1501 0.0000 36641.9166 7264.5258 59848.9782 302.0720 52584.4524 59912.2335 301.1579 PRESSURE: 235300 0 0 0 0 0 0 0 0 0 GPRESSURE: 235300 0 0 0 0 0 0 0 0 0 PRESSAVG: 235300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235300 0 0 0 0 0 0 0 0 0 ENERGY: 235300 3940.2222 6674.2337 5420.2243 1208.7002 -40.2257 -1250.1490 0.0000 36638.2192 7192.6305 59783.8554 299.0825 52591.2249 59841.8297 301.1067 PRESSURE: 235400 0 0 0 0 0 0 0 0 0 GPRESSURE: 235400 0 0 0 0 0 0 0 0 0 PRESSAVG: 235400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235400 0 0 0 0 0 0 0 0 0 ENERGY: 235400 3928.1814 6652.1379 5453.8742 1211.5229 -38.0159 -1240.1516 0.0000 36635.7836 7177.9909 59781.3234 298.4737 52603.3325 59844.3706 299.0277 PRESSURE: 235500 0 0 0 0 0 0 0 0 0 GPRESSURE: 235500 0 0 0 0 0 0 0 0 0 PRESSAVG: 235500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235500 0 0 0 0 0 0 0 0 0 ENERGY: 235500 4016.4402 6702.4795 5383.7033 1255.4888 -40.3426 -1252.0901 0.0000 36625.7193 7168.2185 59859.6169 298.0674 52691.3984 59922.7336 300.7597 PRESSURE: 235600 0 0 0 0 0 0 0 0 0 GPRESSURE: 235600 0 0 0 0 0 0 0 0 0 PRESSAVG: 235600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235600 0 0 0 0 0 0 0 0 0 ENERGY: 235600 4029.4683 6656.2736 5429.4362 1227.4667 -36.7674 -1243.2372 0.0000 36627.6141 7153.1344 59843.3889 297.4402 52690.2545 59905.4120 300.9130 PRESSURE: 235700 0 0 0 0 0 0 0 0 0 GPRESSURE: 235700 0 0 0 0 0 0 0 0 0 PRESSAVG: 235700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235700 0 0 0 0 0 0 0 0 0 ENERGY: 235700 3977.5291 6655.1067 5376.1443 1274.0803 -38.5592 -1302.1801 0.0000 36627.8477 7276.5836 59846.5523 302.5734 52569.9688 59908.5952 301.2683 PRESSURE: 235800 0 0 0 0 0 0 0 0 0 GPRESSURE: 235800 0 0 0 0 0 0 0 0 0 PRESSAVG: 235800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235800 0 0 0 0 0 0 0 0 0 ENERGY: 235800 4003.9368 6728.3753 5390.5729 1204.7175 -41.6020 -1240.9695 0.0000 36626.9297 7173.6337 59845.5943 298.2926 52671.9606 59899.2932 300.8315 PRESSURE: 235900 0 0 0 0 0 0 0 0 0 GPRESSURE: 235900 0 0 0 0 0 0 0 0 0 PRESSAVG: 235900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235900 0 0 0 0 0 0 0 0 0 ENERGY: 235900 4029.4524 6673.6440 5388.0343 1238.9192 -39.9509 -1213.8475 0.0000 36612.9483 7191.8128 59881.0125 299.0485 52689.1997 59944.5573 301.8501 PRESSURE: 236000 0 0 0 0 0 0 0 0 0 GPRESSURE: 236000 0 0 0 0 0 0 0 0 0 PRESSAVG: 236000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236000 0 0 0 0 0 0 0 0 0 TIMING: 236000 CPU: 4810.61, 0.0203846/step Wall: 4831.12, 0.0204754/step, 1.5129 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 236000 3922.5103 6604.3342 5434.1066 1227.3549 -37.8839 -1246.3190 0.0000 36612.6077 7243.4849 59760.1956 301.1971 52516.7107 59822.6224 301.6121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 236000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 236000 WRITING COORDINATES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236100 0 0 0 0 0 0 0 0 0 GPRESSURE: 236100 0 0 0 0 0 0 0 0 0 PRESSAVG: 236100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236100 0 0 0 0 0 0 0 0 0 ENERGY: 236100 3961.8248 6544.0511 5417.0070 1277.3463 -38.6433 -1249.7635 0.0000 36618.9101 7154.3568 59685.0893 297.4910 52530.7324 59742.0573 298.8076 PRESSURE: 236200 0 0 0 0 0 0 0 0 0 GPRESSURE: 236200 0 0 0 0 0 0 0 0 0 PRESSAVG: 236200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236200 0 0 0 0 0 0 0 0 0 ENERGY: 236200 3841.0024 6700.1996 5403.3807 1238.9489 -39.6203 -1274.2717 0.0000 36654.6908 7155.0082 59679.3387 297.5181 52524.3305 59747.1437 297.7100 LDB: ============= START OF LOAD BALANCING ============== 4837.39 LDB: ============== END OF LOAD BALANCING =============== 4837.39 LDB: =============== DONE WITH MIGRATION ================ 4837.39 PRESSURE: 236300 0 0 0 0 0 0 0 0 0 GPRESSURE: 236300 0 0 0 0 0 0 0 0 0 PRESSAVG: 236300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236300 0 0 0 0 0 0 0 0 0 ENERGY: 236300 3914.6157 6598.8913 5439.8023 1240.2686 -38.7290 -1290.7057 0.0000 36651.9105 7179.2445 59695.2983 298.5259 52516.0538 59759.7024 298.2947 LDB: ============= START OF LOAD BALANCING ============== 4839.45 LDB: ============== END OF LOAD BALANCING =============== 4839.45 LDB: =============== DONE WITH MIGRATION ================ 4839.45 PRESSURE: 236400 0 0 0 0 0 0 0 0 0 GPRESSURE: 236400 0 0 0 0 0 0 0 0 0 PRESSAVG: 236400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236400 0 0 0 0 0 0 0 0 0 ENERGY: 236400 3954.6789 6664.6633 5440.6588 1205.7884 -37.6442 -1348.8357 0.0000 36643.2603 7157.7598 59680.3295 297.6325 52522.5697 59747.6229 296.9392 PRESSURE: 236500 0 0 0 0 0 0 0 0 0 GPRESSURE: 236500 0 0 0 0 0 0 0 0 0 PRESSAVG: 236500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236500 0 0 0 0 0 0 0 0 0 ENERGY: 236500 3927.8711 6694.6974 5397.3767 1210.3267 -39.7764 -1309.8348 0.0000 36635.6874 7136.6274 59652.9755 296.7538 52516.3482 59720.1170 297.7274 PRESSURE: 236600 0 0 0 0 0 0 0 0 0 GPRESSURE: 236600 0 0 0 0 0 0 0 0 0 PRESSAVG: 236600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236600 0 0 0 0 0 0 0 0 0 ENERGY: 236600 3938.0778 6647.7750 5391.3074 1187.2165 -39.5942 -1235.5514 0.0000 36631.4196 7194.9421 59715.5926 299.1786 52520.6506 59778.3378 298.4574 PRESSURE: 236700 0 0 0 0 0 0 0 0 0 GPRESSURE: 236700 0 0 0 0 0 0 0 0 0 PRESSAVG: 236700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236700 0 0 0 0 0 0 0 0 0 ENERGY: 236700 3880.2611 6700.3462 5375.7383 1243.5694 -39.0196 -1262.1321 0.0000 36623.0161 7198.6028 59720.3823 299.3308 52521.7794 59780.7414 299.0786 PRESSURE: 236800 0 0 0 0 0 0 0 0 0 GPRESSURE: 236800 0 0 0 0 0 0 0 0 0 PRESSAVG: 236800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236800 0 0 0 0 0 0 0 0 0 ENERGY: 236800 3937.2242 6675.0371 5439.2955 1206.6198 -40.4017 -1251.5753 0.0000 36609.8788 7099.5708 59675.6492 295.2129 52576.0785 59741.6426 298.4220 PRESSURE: 236900 0 0 0 0 0 0 0 0 0 GPRESSURE: 236900 0 0 0 0 0 0 0 0 0 PRESSAVG: 236900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236900 0 0 0 0 0 0 0 0 0 ENERGY: 236900 3946.2177 6515.4135 5467.5221 1244.8493 -39.8108 -1210.8355 0.0000 36610.3051 7231.9882 59765.6496 300.7191 52533.6614 59827.4146 298.5395 PRESSURE: 237000 0 0 0 0 0 0 0 0 0 GPRESSURE: 237000 0 0 0 0 0 0 0 0 0 PRESSAVG: 237000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237000 0 0 0 0 0 0 0 0 0 TIMING: 237000 CPU: 4831, 0.0203868/step Wall: 4851.6, 0.0204787/step, 1.50746 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 237000 3924.4493 6663.1121 5433.4098 1233.3965 -38.1208 -1237.4163 0.0000 36600.9339 7264.2523 59844.0167 302.0607 52579.7644 59906.0880 300.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 237000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 237000 WRITING COORDINATES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 237100 0 0 0 0 0 0 0 0 0 GPRESSURE: 237100 0 0 0 0 0 0 0 0 0 PRESSAVG: 237100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237100 0 0 0 0 0 0 0 0 0 ENERGY: 237100 3940.3854 6665.8998 5461.7616 1260.9196 -37.9245 -1328.6592 0.0000 36635.2643 7157.8627 59755.5098 297.6368 52597.6471 59816.7980 299.4832 PRESSURE: 237200 0 0 0 0 0 0 0 0 0 GPRESSURE: 237200 0 0 0 0 0 0 0 0 0 PRESSAVG: 237200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237200 0 0 0 0 0 0 0 0 0 ENERGY: 237200 3938.4974 6601.1648 5467.5865 1204.1906 -38.5626 -1234.4697 0.0000 36621.1454 7251.6938 59811.2464 301.5385 52559.5526 59873.6719 300.3594 PRESSURE: 237300 0 0 0 0 0 0 0 0 0 GPRESSURE: 237300 0 0 0 0 0 0 0 0 0 PRESSAVG: 237300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237300 0 0 0 0 0 0 0 0 0 ENERGY: 237300 3926.8454 6566.8595 5463.9264 1210.5934 -38.2589 -1215.3809 0.0000 36632.9315 7141.6089 59689.1253 296.9609 52547.5165 59754.4554 299.4757 PRESSURE: 237400 0 0 0 0 0 0 0 0 0 GPRESSURE: 237400 0 0 0 0 0 0 0 0 0 PRESSAVG: 237400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237400 0 0 0 0 0 0 0 0 0 ENERGY: 237400 3848.1346 6634.8449 5398.9160 1276.3096 -39.7048 -1280.2614 0.0000 36639.6863 7165.7444 59643.6697 297.9645 52477.9253 59710.1781 297.4003 PRESSURE: 237500 0 0 0 0 0 0 0 0 0 GPRESSURE: 237500 0 0 0 0 0 0 0 0 0 PRESSAVG: 237500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237500 0 0 0 0 0 0 0 0 0 ENERGY: 237500 3838.1167 6551.5355 5465.9181 1241.9274 -40.9082 -1267.3722 0.0000 36609.3871 7234.0274 59632.6318 300.8038 52398.6044 59700.1050 296.9494 PRESSURE: 237600 0 0 0 0 0 0 0 0 0 GPRESSURE: 237600 0 0 0 0 0 0 0 0 0 PRESSAVG: 237600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237600 0 0 0 0 0 0 0 0 0 ENERGY: 237600 3833.1584 6694.6069 5389.7448 1239.5872 -41.3243 -1202.7404 0.0000 36592.0537 7102.1253 59607.2116 295.3191 52505.0863 59667.3440 297.4128 PRESSURE: 237700 0 0 0 0 0 0 0 0 0 GPRESSURE: 237700 0 0 0 0 0 0 0 0 0 PRESSAVG: 237700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237700 0 0 0 0 0 0 0 0 0 ENERGY: 237700 3856.6170 6570.5306 5417.2352 1236.3195 -41.8310 -1177.0384 0.0000 36614.4009 7093.9525 59570.1863 294.9793 52476.2339 59632.2924 296.4316 PRESSURE: 237800 0 0 0 0 0 0 0 0 0 GPRESSURE: 237800 0 0 0 0 0 0 0 0 0 PRESSAVG: 237800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237800 0 0 0 0 0 0 0 0 0 ENERGY: 237800 3957.9040 6453.6933 5415.1832 1288.2100 -40.5947 -1297.6965 0.0000 36624.2139 7168.2608 59569.1741 298.0692 52400.9133 59633.0323 295.7625 PRESSURE: 237900 0 0 0 0 0 0 0 0 0 GPRESSURE: 237900 0 0 0 0 0 0 0 0 0 PRESSAVG: 237900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237900 0 0 0 0 0 0 0 0 0 ENERGY: 237900 3908.7475 6626.0660 5444.2553 1240.3676 -41.3629 -1253.9188 0.0000 36655.3274 7045.5021 59624.9841 292.9646 52579.4821 59680.6849 296.1482 PRESSURE: 238000 0 0 0 0 0 0 0 0 0 GPRESSURE: 238000 0 0 0 0 0 0 0 0 0 PRESSAVG: 238000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238000 0 0 0 0 0 0 0 0 0 TIMING: 238000 CPU: 4851.41, 0.0204087/step Wall: 4872.08, 0.0204849/step, 1.50223 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 238000 3982.4406 6603.2678 5465.0942 1207.3504 -39.1087 -1301.0861 0.0000 36648.3883 7084.2094 59650.5561 294.5741 52566.3466 59708.0610 296.0844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 238000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 238000 WRITING COORDINATES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 238100 0 0 0 0 0 0 0 0 0 GPRESSURE: 238100 0 0 0 0 0 0 0 0 0 PRESSAVG: 238100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238100 0 0 0 0 0 0 0 0 0 ENERGY: 238100 3917.8596 6619.2529 5492.6354 1244.9303 -38.2403 -1292.0478 0.0000 36655.5680 7122.5227 59722.4809 296.1673 52599.9582 59786.9885 297.1221 PRESSURE: 238200 0 0 0 0 0 0 0 0 0 GPRESSURE: 238200 0 0 0 0 0 0 0 0 0 PRESSAVG: 238200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238200 0 0 0 0 0 0 0 0 0 ENERGY: 238200 3939.6399 6597.9748 5428.5755 1247.4478 -38.8421 -1210.1581 0.0000 36632.9824 7099.6847 59697.3049 295.2176 52597.6201 59764.7070 297.9830 PRESSURE: 238300 0 0 0 0 0 0 0 0 0 GPRESSURE: 238300 0 0 0 0 0 0 0 0 0 PRESSAVG: 238300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238300 0 0 0 0 0 0 0 0 0 ENERGY: 238300 3928.0312 6659.6717 5422.6123 1255.8590 -37.8571 -1236.4779 0.0000 36626.9742 7122.9869 59741.8004 296.1866 52618.8134 59806.7849 297.3612 PRESSURE: 238400 0 0 0 0 0 0 0 0 0 GPRESSURE: 238400 0 0 0 0 0 0 0 0 0 PRESSAVG: 238400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238400 0 0 0 0 0 0 0 0 0 ENERGY: 238400 3908.4294 6504.9728 5432.9195 1263.9246 -38.5972 -1138.6182 0.0000 36617.0255 7252.0578 59802.1141 301.5536 52550.0563 59861.2850 298.8866 PRESSURE: 238500 0 0 0 0 0 0 0 0 0 GPRESSURE: 238500 0 0 0 0 0 0 0 0 0 PRESSAVG: 238500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238500 0 0 0 0 0 0 0 0 0 ENERGY: 238500 3998.3248 6608.4219 5419.1314 1294.5911 -36.9345 -1284.4127 0.0000 36625.8374 7241.7794 59866.7387 301.1262 52624.9594 59931.2456 301.5359 PRESSURE: 238600 0 0 0 0 0 0 0 0 0 GPRESSURE: 238600 0 0 0 0 0 0 0 0 0 PRESSAVG: 238600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238600 0 0 0 0 0 0 0 0 0 ENERGY: 238600 3943.9077 6593.9324 5405.8754 1253.2642 -38.3800 -1193.8979 0.0000 36655.5941 7226.8700 59847.1659 300.5062 52620.2958 59918.4194 301.9214 PRESSURE: 238700 0 0 0 0 0 0 0 0 0 GPRESSURE: 238700 0 0 0 0 0 0 0 0 0 PRESSAVG: 238700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238700 0 0 0 0 0 0 0 0 0 ENERGY: 238700 4000.4442 6632.3802 5459.7636 1227.9610 -37.3108 -1262.9045 0.0000 36656.9701 7168.9045 59846.2083 298.0959 52677.3038 59909.7921 300.7198 PRESSURE: 238800 0 0 0 0 0 0 0 0 0 GPRESSURE: 238800 0 0 0 0 0 0 0 0 0 PRESSAVG: 238800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238800 0 0 0 0 0 0 0 0 0 ENERGY: 238800 4002.9730 6659.8854 5439.3410 1219.1882 -38.3139 -1329.0359 0.0000 36623.1388 7196.2766 59773.4533 299.2341 52577.1767 59840.0738 300.3335 PRESSURE: 238900 0 0 0 0 0 0 0 0 0 GPRESSURE: 238900 0 0 0 0 0 0 0 0 0 PRESSAVG: 238900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238900 0 0 0 0 0 0 0 0 0 ENERGY: 238900 3888.1717 6718.8684 5418.7757 1263.1733 -39.0768 -1247.4900 0.0000 36641.2447 7240.7366 59884.4036 301.0828 52643.6670 59943.5495 301.5517 PRESSURE: 239000 0 0 0 0 0 0 0 0 0 GPRESSURE: 239000 0 0 0 0 0 0 0 0 0 PRESSAVG: 239000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239000 0 0 0 0 0 0 0 0 0 TIMING: 239000 CPU: 4871.8, 0.0203947/step Wall: 4892.56, 0.0204728/step, 1.49565 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 239000 3999.4371 6579.7318 5454.6132 1239.6249 -38.2702 -1255.4440 0.0000 36652.3989 7227.3663 59859.4581 300.5269 52632.0917 59923.8463 301.9560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 239000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 239000 WRITING COORDINATES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 239100 0 0 0 0 0 0 0 0 0 GPRESSURE: 239100 0 0 0 0 0 0 0 0 0 PRESSAVG: 239100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239100 0 0 0 0 0 0 0 0 0 ENERGY: 239100 3958.3525 6630.6786 5451.7131 1264.8958 -39.2277 -1330.9187 0.0000 36664.4632 7366.2231 59966.1800 306.3008 52599.9569 60034.0692 302.4384 PRESSURE: 239200 0 0 0 0 0 0 0 0 0 GPRESSURE: 239200 0 0 0 0 0 0 0 0 0 PRESSAVG: 239200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239200 0 0 0 0 0 0 0 0 0 ENERGY: 239200 3893.2688 6701.1948 5460.8615 1228.8603 -40.0458 -1296.9921 0.0000 36667.2091 7243.2575 59857.6140 301.1877 52614.3565 59929.2526 303.0998 PRESSURE: 239300 0 0 0 0 0 0 0 0 0 GPRESSURE: 239300 0 0 0 0 0 0 0 0 0 PRESSAVG: 239300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239300 0 0 0 0 0 0 0 0 0 ENERGY: 239300 3947.3599 6644.2326 5418.2275 1197.2006 -41.2075 -1219.2050 0.0000 36664.1489 7271.5370 59882.2940 302.3636 52610.7570 59947.5860 302.2101 PRESSURE: 239400 0 0 0 0 0 0 0 0 0 GPRESSURE: 239400 0 0 0 0 0 0 0 0 0 PRESSAVG: 239400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239400 0 0 0 0 0 0 0 0 0 ENERGY: 239400 3960.9672 6636.9576 5380.4602 1259.1988 -41.1093 -1276.7052 0.0000 36696.6122 7323.8230 59940.2046 304.5377 52616.3815 60006.3676 302.0775 PRESSURE: 239500 0 0 0 0 0 0 0 0 0 GPRESSURE: 239500 0 0 0 0 0 0 0 0 0 PRESSAVG: 239500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239500 0 0 0 0 0 0 0 0 0 ENERGY: 239500 3882.3176 6719.0295 5445.6479 1266.5396 -38.1612 -1259.0820 0.0000 36660.5403 7288.1717 59965.0035 303.0553 52676.8318 60030.7247 304.3641 PRESSURE: 239600 0 0 0 0 0 0 0 0 0 GPRESSURE: 239600 0 0 0 0 0 0 0 0 0 PRESSAVG: 239600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239600 0 0 0 0 0 0 0 0 0 ENERGY: 239600 3974.2952 6700.9284 5396.2229 1236.7703 -38.2499 -1293.4193 0.0000 36670.7792 7301.4036 59948.7305 303.6055 52647.3268 60018.8090 303.4500 PRESSURE: 239700 0 0 0 0 0 0 0 0 0 GPRESSURE: 239700 0 0 0 0 0 0 0 0 0 PRESSAVG: 239700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239700 0 0 0 0 0 0 0 0 0 ENERGY: 239700 3937.7596 6595.7525 5443.2726 1252.0648 -38.6138 -1233.1959 0.0000 36673.9279 7184.8335 59815.8012 298.7583 52630.9677 59878.1491 301.6841 PRESSURE: 239800 0 0 0 0 0 0 0 0 0 GPRESSURE: 239800 0 0 0 0 0 0 0 0 0 PRESSAVG: 239800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239800 0 0 0 0 0 0 0 0 0 ENERGY: 239800 3889.7810 6594.8836 5461.2172 1220.7757 -41.6037 -1231.7915 0.0000 36657.0723 7176.2837 59726.6183 298.4028 52550.3346 59793.0201 298.2333 PRESSURE: 239900 0 0 0 0 0 0 0 0 0 GPRESSURE: 239900 0 0 0 0 0 0 0 0 0 PRESSAVG: 239900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239900 0 0 0 0 0 0 0 0 0 ENERGY: 239900 3916.1307 6589.9606 5451.0496 1250.8146 -41.0181 -1237.9369 0.0000 36638.4216 7157.2968 59724.7190 297.6133 52567.4222 59784.9625 299.3219 PRESSURE: 240000 0 0 0 0 0 0 0 0 0 GPRESSURE: 240000 0 0 0 0 0 0 0 0 0 PRESSAVG: 240000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240000 0 0 0 0 0 0 0 0 0 TIMING: 240000 CPU: 4892.21, 0.0204011/step Wall: 4913.05, 0.0204985/step, 1.49183 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240000 3912.2864 6669.9213 5432.6536 1276.3789 -39.6735 -1270.3174 0.0000 36620.6540 7129.0277 59730.9311 296.4378 52601.9034 59790.9166 298.4026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 240100 0 0 0 0 0 0 0 0 0 GPRESSURE: 240100 0 0 0 0 0 0 0 0 0 PRESSAVG: 240100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240100 0 0 0 0 0 0 0 0 0 ENERGY: 240100 3905.9395 6557.6870 5453.5465 1259.0818 -38.3918 -1173.0629 0.0000 36599.0247 7234.2072 59798.0321 300.8113 52563.8248 59860.4257 299.8121 PRESSURE: 240200 0 0 0 0 0 0 0 0 0 GPRESSURE: 240200 0 0 0 0 0 0 0 0 0 PRESSAVG: 240200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240200 0 0 0 0 0 0 0 0 0 ENERGY: 240200 3940.6236 6499.3688 5439.5664 1280.0707 -39.1250 -1248.3331 0.0000 36626.8052 7177.5469 59676.5235 298.4553 52498.9766 59740.7360 299.5915 LDB: ============= START OF LOAD BALANCING ============== 4919.32 LDB: ============== END OF LOAD BALANCING =============== 4919.32 LDB: =============== DONE WITH MIGRATION ================ 4919.32 PRESSURE: 240300 0 0 0 0 0 0 0 0 0 GPRESSURE: 240300 0 0 0 0 0 0 0 0 0 PRESSAVG: 240300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240300 0 0 0 0 0 0 0 0 0 ENERGY: 240300 3960.9773 6610.9873 5400.5938 1229.3005 -38.9037 -1303.0079 0.0000 36651.3717 7187.4798 59698.7987 298.8683 52511.3189 59764.7685 298.4480 LDB: ============= START OF LOAD BALANCING ============== 4921.39 LDB: ============== END OF LOAD BALANCING =============== 4921.39 LDB: =============== DONE WITH MIGRATION ================ 4921.39 PRESSURE: 240400 0 0 0 0 0 0 0 0 0 GPRESSURE: 240400 0 0 0 0 0 0 0 0 0 PRESSAVG: 240400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240400 0 0 0 0 0 0 0 0 0 ENERGY: 240400 3869.5761 6612.0987 5394.0423 1276.8291 -37.8862 -1227.8759 0.0000 36661.2694 7254.3178 59802.3712 301.6476 52548.0534 59869.4165 299.0095 PRESSURE: 240500 0 0 0 0 0 0 0 0 0 GPRESSURE: 240500 0 0 0 0 0 0 0 0 0 PRESSAVG: 240500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240500 0 0 0 0 0 0 0 0 0 ENERGY: 240500 3912.0559 6736.2800 5394.2661 1243.4730 -38.4242 -1184.3455 0.0000 36651.4997 7058.7155 59773.5205 293.5141 52714.8051 59836.9885 299.7913 PRESSURE: 240600 0 0 0 0 0 0 0 0 0 GPRESSURE: 240600 0 0 0 0 0 0 0 0 0 PRESSAVG: 240600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240600 0 0 0 0 0 0 0 0 0 ENERGY: 240600 3932.5137 6633.9853 5414.5180 1252.1965 -38.9468 -1252.6115 0.0000 36675.3058 7148.6884 59765.6494 297.2553 52616.9610 59822.7568 299.0540 PRESSURE: 240700 0 0 0 0 0 0 0 0 0 GPRESSURE: 240700 0 0 0 0 0 0 0 0 0 PRESSAVG: 240700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240700 0 0 0 0 0 0 0 0 0 ENERGY: 240700 3930.4384 6658.6360 5414.7491 1188.9205 -38.1802 -1294.2282 0.0000 36688.5585 7228.7790 59777.6731 300.5856 52548.8941 59835.9571 298.6464 PRESSURE: 240800 0 0 0 0 0 0 0 0 0 GPRESSURE: 240800 0 0 0 0 0 0 0 0 0 PRESSAVG: 240800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240800 0 0 0 0 0 0 0 0 0 ENERGY: 240800 3908.6079 6610.1979 5376.1942 1210.2488 -39.6170 -1189.1600 0.0000 36635.5476 7211.3102 59723.3297 299.8592 52512.0195 59787.6474 298.7820 PRESSURE: 240900 0 0 0 0 0 0 0 0 0 GPRESSURE: 240900 0 0 0 0 0 0 0 0 0 PRESSAVG: 240900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240900 0 0 0 0 0 0 0 0 0 ENERGY: 240900 3898.2843 6645.5675 5371.2677 1252.5810 -39.5977 -1181.6236 0.0000 36614.6715 7124.3562 59685.5068 296.2435 52561.1506 59746.3221 299.1213 PRESSURE: 241000 0 0 0 0 0 0 0 0 0 GPRESSURE: 241000 0 0 0 0 0 0 0 0 0 PRESSAVG: 241000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241000 0 0 0 0 0 0 0 0 0 TIMING: 241000 CPU: 4912.59, 0.0203873/step Wall: 4933.52, 0.0204621/step, 1.4835 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 241000 3910.6251 6664.3162 5363.3415 1250.2294 -38.7156 -1286.3601 0.0000 36633.7800 7233.8346 59731.0511 300.7958 52497.2165 59795.5478 299.4700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 241000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 241000 WRITING COORDINATES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 241100 0 0 0 0 0 0 0 0 0 GPRESSURE: 241100 0 0 0 0 0 0 0 0 0 PRESSAVG: 241100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241100 0 0 0 0 0 0 0 0 0 ENERGY: 241100 3938.4474 6686.6961 5428.5652 1244.6291 -37.9354 -1231.8635 0.0000 36656.3960 7100.4154 59785.3502 295.2480 52684.9349 59847.3023 298.8486 PRESSURE: 241200 0 0 0 0 0 0 0 0 0 GPRESSURE: 241200 0 0 0 0 0 0 0 0 0 PRESSAVG: 241200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241200 0 0 0 0 0 0 0 0 0 ENERGY: 241200 3955.3294 6691.5880 5371.4546 1241.9888 -39.0421 -1305.6040 0.0000 36676.7549 7231.9614 59824.4311 300.7179 52592.4696 59885.9910 300.1790 PRESSURE: 241300 0 0 0 0 0 0 0 0 0 GPRESSURE: 241300 0 0 0 0 0 0 0 0 0 PRESSAVG: 241300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241300 0 0 0 0 0 0 0 0 0 ENERGY: 241300 3932.0626 6600.4293 5426.3392 1253.8743 -42.0639 -1245.4380 0.0000 36674.3770 7182.2780 59781.8584 298.6520 52599.5805 59845.6555 299.8497 PRESSURE: 241400 0 0 0 0 0 0 0 0 0 GPRESSURE: 241400 0 0 0 0 0 0 0 0 0 PRESSAVG: 241400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241400 0 0 0 0 0 0 0 0 0 ENERGY: 241400 4000.9370 6557.0047 5368.0467 1256.8802 -41.0237 -1237.7826 0.0000 36665.1653 7262.7314 59831.9590 301.9974 52569.2276 59892.0448 300.8180 PRESSURE: 241500 0 0 0 0 0 0 0 0 0 GPRESSURE: 241500 0 0 0 0 0 0 0 0 0 PRESSAVG: 241500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241500 0 0 0 0 0 0 0 0 0 ENERGY: 241500 3940.1050 6606.2983 5375.8703 1262.2223 -39.1007 -1257.9154 0.0000 36634.0402 7255.0557 59776.5756 301.6782 52521.5199 59842.8623 301.6134 PRESSURE: 241600 0 0 0 0 0 0 0 0 0 GPRESSURE: 241600 0 0 0 0 0 0 0 0 0 PRESSAVG: 241600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241600 0 0 0 0 0 0 0 0 0 ENERGY: 241600 3958.8293 6720.3610 5410.5081 1243.2307 -40.3021 -1329.3682 0.0000 36604.0659 7200.5750 59767.8997 299.4128 52567.3246 59832.9717 299.7998 PRESSURE: 241700 0 0 0 0 0 0 0 0 0 GPRESSURE: 241700 0 0 0 0 0 0 0 0 0 PRESSAVG: 241700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241700 0 0 0 0 0 0 0 0 0 ENERGY: 241700 3945.9968 6574.6514 5433.5716 1237.0629 -40.2594 -1216.4891 0.0000 36593.3612 7208.0407 59735.9361 299.7233 52527.8953 59790.7891 299.5588 PRESSURE: 241800 0 0 0 0 0 0 0 0 0 GPRESSURE: 241800 0 0 0 0 0 0 0 0 0 PRESSAVG: 241800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241800 0 0 0 0 0 0 0 0 0 ENERGY: 241800 3912.3601 6656.3580 5393.7393 1202.2861 -39.8893 -1221.6151 0.0000 36634.2563 7157.2920 59694.7873 297.6131 52537.4953 59748.4891 298.8230 PRESSURE: 241900 0 0 0 0 0 0 0 0 0 GPRESSURE: 241900 0 0 0 0 0 0 0 0 0 PRESSAVG: 241900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241900 0 0 0 0 0 0 0 0 0 ENERGY: 241900 3969.9691 6579.5528 5366.6371 1212.6608 -38.3182 -1236.9240 0.0000 36657.2285 7187.7934 59698.5995 298.8814 52510.8061 59761.6195 298.5632 PRESSURE: 242000 0 0 0 0 0 0 0 0 0 GPRESSURE: 242000 0 0 0 0 0 0 0 0 0 PRESSAVG: 242000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242000 0 0 0 0 0 0 0 0 0 TIMING: 242000 CPU: 4932.99, 0.0203998/step Wall: 4953.99, 0.0204771/step, 1.4789 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 242000 3990.7560 6689.0438 5404.5931 1217.0113 -39.5321 -1348.9964 0.0000 36689.9561 7204.6833 59807.5152 299.5837 52602.8318 59872.6830 299.1587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 242000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 242000 WRITING COORDINATES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 242100 0 0 0 0 0 0 0 0 0 GPRESSURE: 242100 0 0 0 0 0 0 0 0 0 PRESSAVG: 242100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242100 0 0 0 0 0 0 0 0 0 ENERGY: 242100 3952.1359 6636.5996 5368.4998 1283.9191 -40.5669 -1302.7136 0.0000 36675.8756 7165.9879 59739.7374 297.9746 52573.7495 59805.0764 299.0064 PRESSURE: 242200 0 0 0 0 0 0 0 0 0 GPRESSURE: 242200 0 0 0 0 0 0 0 0 0 PRESSAVG: 242200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242200 0 0 0 0 0 0 0 0 0 ENERGY: 242200 3991.7761 6505.3068 5402.8495 1233.9604 -39.9678 -1264.6743 0.0000 36677.0325 7178.6766 59684.9598 298.5023 52506.2832 59750.9234 298.8098 PRESSURE: 242300 0 0 0 0 0 0 0 0 0 GPRESSURE: 242300 0 0 0 0 0 0 0 0 0 PRESSAVG: 242300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242300 0 0 0 0 0 0 0 0 0 ENERGY: 242300 3958.1650 6578.7372 5387.5842 1277.4568 -39.3370 -1226.0046 0.0000 36651.4059 7101.1388 59689.1464 295.2781 52588.0075 59753.2175 298.3833 PRESSURE: 242400 0 0 0 0 0 0 0 0 0 GPRESSURE: 242400 0 0 0 0 0 0 0 0 0 PRESSAVG: 242400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242400 0 0 0 0 0 0 0 0 0 ENERGY: 242400 3932.7811 6685.5010 5381.7633 1257.5139 -38.8564 -1297.7438 0.0000 36645.9609 7186.8020 59753.7218 298.8401 52566.9198 59821.3528 298.3277 PRESSURE: 242500 0 0 0 0 0 0 0 0 0 GPRESSURE: 242500 0 0 0 0 0 0 0 0 0 PRESSAVG: 242500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242500 0 0 0 0 0 0 0 0 0 ENERGY: 242500 3936.0148 6713.8685 5396.2376 1245.3545 -38.6943 -1222.1703 0.0000 36637.1058 7241.0276 59908.7443 301.0949 52667.7167 59974.7448 301.4439 PRESSURE: 242600 0 0 0 0 0 0 0 0 0 GPRESSURE: 242600 0 0 0 0 0 0 0 0 0 PRESSAVG: 242600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242600 0 0 0 0 0 0 0 0 0 ENERGY: 242600 4044.6610 6599.7316 5396.7994 1277.6614 -38.6666 -1239.7747 0.0000 36611.3830 7186.9354 59838.7305 298.8457 52651.7951 59903.4280 301.8882 PRESSURE: 242700 0 0 0 0 0 0 0 0 0 GPRESSURE: 242700 0 0 0 0 0 0 0 0 0 PRESSAVG: 242700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242700 0 0 0 0 0 0 0 0 0 ENERGY: 242700 3974.1382 6632.8667 5410.2534 1262.8893 -40.0986 -1312.3529 0.0000 36645.3455 7241.6561 59814.6979 301.1211 52573.0417 59877.8138 301.9186 PRESSURE: 242800 0 0 0 0 0 0 0 0 0 GPRESSURE: 242800 0 0 0 0 0 0 0 0 0 PRESSAVG: 242800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242800 0 0 0 0 0 0 0 0 0 ENERGY: 242800 3898.4283 6630.8929 5376.0619 1271.2416 -39.8235 -1385.5042 0.0000 36676.2634 7236.4409 59664.0014 300.9042 52427.5605 59733.9570 299.7801 PRESSURE: 242900 0 0 0 0 0 0 0 0 0 GPRESSURE: 242900 0 0 0 0 0 0 0 0 0 PRESSAVG: 242900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242900 0 0 0 0 0 0 0 0 0 ENERGY: 242900 3894.1364 6665.7298 5370.0647 1201.7228 -39.5553 -1230.5629 0.0000 36647.2213 7139.3247 59648.0815 296.8659 52508.7568 59712.1555 297.5812 PRESSURE: 243000 0 0 0 0 0 0 0 0 0 GPRESSURE: 243000 0 0 0 0 0 0 0 0 0 PRESSAVG: 243000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243000 0 0 0 0 0 0 0 0 0 TIMING: 243000 CPU: 4953.37, 0.0203752/step Wall: 4974.45, 0.0204526/step, 1.47145 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 243000 3940.6988 6636.9293 5353.4671 1234.7532 -40.1664 -1184.7641 0.0000 36636.3927 7117.9849 59695.2955 295.9786 52577.3105 59756.4742 298.1249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 243000 WRITING COORDINATES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 243100 0 0 0 0 0 0 0 0 0 GPRESSURE: 243100 0 0 0 0 0 0 0 0 0 PRESSAVG: 243100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243100 0 0 0 0 0 0 0 0 0 ENERGY: 243100 3877.9084 6724.0038 5375.0608 1207.8974 -40.4542 -1310.5096 0.0000 36645.9921 7234.0477 59713.9464 300.8047 52479.8987 59781.2671 298.3486 PRESSURE: 243200 0 0 0 0 0 0 0 0 0 GPRESSURE: 243200 0 0 0 0 0 0 0 0 0 PRESSAVG: 243200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243200 0 0 0 0 0 0 0 0 0 ENERGY: 243200 3936.3343 6648.8494 5402.8738 1227.1511 -39.5510 -1266.1383 0.0000 36645.5746 7094.5888 59649.6827 295.0057 52555.0939 59706.2252 298.3141 PRESSURE: 243300 0 0 0 0 0 0 0 0 0 GPRESSURE: 243300 0 0 0 0 0 0 0 0 0 PRESSAVG: 243300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243300 0 0 0 0 0 0 0 0 0 ENERGY: 243300 3963.2890 6613.4166 5409.8864 1217.8084 -40.4156 -1291.0835 0.0000 36637.0911 7194.3532 59704.3455 299.1541 52509.9923 59767.3387 297.0790 PRESSURE: 243400 0 0 0 0 0 0 0 0 0 GPRESSURE: 243400 0 0 0 0 0 0 0 0 0 PRESSAVG: 243400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243400 0 0 0 0 0 0 0 0 0 ENERGY: 243400 3915.2872 6666.9015 5450.9443 1265.2586 -40.2325 -1310.3813 0.0000 36629.8847 7301.3426 59879.0051 303.6029 52577.6624 59944.3465 300.2909 PRESSURE: 243500 0 0 0 0 0 0 0 0 0 GPRESSURE: 243500 0 0 0 0 0 0 0 0 0 PRESSAVG: 243500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243500 0 0 0 0 0 0 0 0 0 ENERGY: 243500 3864.3031 6773.8729 5412.8755 1208.2568 -39.9876 -1291.2053 0.0000 36652.0666 7305.2964 59885.4784 303.7673 52580.1820 59950.3165 301.4154 PRESSURE: 243600 0 0 0 0 0 0 0 0 0 GPRESSURE: 243600 0 0 0 0 0 0 0 0 0 PRESSAVG: 243600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243600 0 0 0 0 0 0 0 0 0 ENERGY: 243600 3860.9526 6756.5387 5441.5669 1234.9102 -43.0941 -1259.3161 0.0000 36649.7106 7192.7905 59834.0591 299.0891 52641.2686 59894.9998 302.3071 PRESSURE: 243700 0 0 0 0 0 0 0 0 0 GPRESSURE: 243700 0 0 0 0 0 0 0 0 0 PRESSAVG: 243700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243700 0 0 0 0 0 0 0 0 0 ENERGY: 243700 3907.0489 6672.2217 5481.1602 1245.8836 -40.7874 -1234.6161 0.0000 36612.8040 7258.6922 59902.4072 301.8295 52643.7150 59959.6662 301.5568 PRESSURE: 243800 0 0 0 0 0 0 0 0 0 GPRESSURE: 243800 0 0 0 0 0 0 0 0 0 PRESSAVG: 243800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243800 0 0 0 0 0 0 0 0 0 ENERGY: 243800 3978.3188 6691.4181 5424.6354 1231.0426 -42.1547 -1286.4767 0.0000 36614.2429 7294.9299 59905.9563 303.3363 52611.0264 59970.2617 301.4370 PRESSURE: 243900 0 0 0 0 0 0 0 0 0 GPRESSURE: 243900 0 0 0 0 0 0 0 0 0 PRESSAVG: 243900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243900 0 0 0 0 0 0 0 0 0 ENERGY: 243900 4020.9403 6678.3478 5474.4092 1265.5821 -40.6312 -1307.0642 0.0000 36590.1740 7242.2907 59924.0488 301.1474 52681.7581 59990.0478 302.3896 PRESSURE: 244000 0 0 0 0 0 0 0 0 0 GPRESSURE: 244000 0 0 0 0 0 0 0 0 0 PRESSAVG: 244000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244000 0 0 0 0 0 0 0 0 0 TIMING: 244000 CPU: 4973.73, 0.0203594/step Wall: 4994.9, 0.0204577/step, 1.46614 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 244000 3982.5526 6656.1506 5377.7165 1237.7517 -39.4303 -1218.2233 0.0000 36622.0856 7290.9148 59909.5182 303.1693 52618.6034 59977.3871 303.2153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 244000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 244000 WRITING COORDINATES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 244100 0 0 0 0 0 0 0 0 0 GPRESSURE: 244100 0 0 0 0 0 0 0 0 0 PRESSAVG: 244100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244100 0 0 0 0 0 0 0 0 0 ENERGY: 244100 4050.0426 6655.3547 5432.7239 1245.4086 -40.1953 -1306.2097 0.0000 36626.6244 7280.1902 59943.9395 302.7234 52663.7493 60015.3738 302.7577 PRESSURE: 244200 0 0 0 0 0 0 0 0 0 GPRESSURE: 244200 0 0 0 0 0 0 0 0 0 PRESSAVG: 244200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244200 0 0 0 0 0 0 0 0 0 ENERGY: 244200 4022.9522 6652.7675 5448.5308 1304.4009 -42.1527 -1269.9365 0.0000 36619.7123 7244.7137 59980.9880 301.2482 52736.2743 60044.7921 303.7493 LDB: ============= START OF LOAD BALANCING ============== 5001.16 LDB: ============== END OF LOAD BALANCING =============== 5001.16 LDB: =============== DONE WITH MIGRATION ================ 5001.16 PRESSURE: 244300 0 0 0 0 0 0 0 0 0 GPRESSURE: 244300 0 0 0 0 0 0 0 0 0 PRESSAVG: 244300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244300 0 0 0 0 0 0 0 0 0 ENERGY: 244300 4004.3589 6641.4742 5472.2675 1267.4994 -39.8236 -1351.4574 0.0000 36655.2474 7286.4489 59936.0154 302.9836 52649.5665 60004.8199 303.2038 LDB: ============= START OF LOAD BALANCING ============== 5003.22 LDB: ============== END OF LOAD BALANCING =============== 5003.22 LDB: =============== DONE WITH MIGRATION ================ 5003.22 PRESSURE: 244400 0 0 0 0 0 0 0 0 0 GPRESSURE: 244400 0 0 0 0 0 0 0 0 0 PRESSAVG: 244400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244400 0 0 0 0 0 0 0 0 0 ENERGY: 244400 3973.9640 6729.5293 5411.1207 1272.7854 -37.8347 -1342.8287 0.0000 36637.1609 7234.7707 59878.6675 300.8348 52643.8968 59947.5563 301.6120 PRESSURE: 244500 0 0 0 0 0 0 0 0 0 GPRESSURE: 244500 0 0 0 0 0 0 0 0 0 PRESSAVG: 244500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244500 0 0 0 0 0 0 0 0 0 ENERGY: 244500 3872.0916 6712.1477 5429.6428 1199.4088 -37.9497 -1278.4433 0.0000 36646.6383 7254.5034 59798.0396 301.6553 52543.5363 59869.0788 300.7401 PRESSURE: 244600 0 0 0 0 0 0 0 0 0 GPRESSURE: 244600 0 0 0 0 0 0 0 0 0 PRESSAVG: 244600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244600 0 0 0 0 0 0 0 0 0 ENERGY: 244600 3843.0149 6710.5350 5418.5189 1250.1706 -39.4088 -1267.8979 0.0000 36654.7280 7256.9834 59826.6441 301.7584 52569.6607 59892.6604 300.4894 PRESSURE: 244700 0 0 0 0 0 0 0 0 0 GPRESSURE: 244700 0 0 0 0 0 0 0 0 0 PRESSAVG: 244700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244700 0 0 0 0 0 0 0 0 0 ENERGY: 244700 3965.5307 6592.0017 5393.6346 1244.3722 -39.4889 -1296.5977 0.0000 36654.8548 7324.8876 59839.1951 304.5820 52514.3074 59902.4964 301.4988 PRESSURE: 244800 0 0 0 0 0 0 0 0 0 GPRESSURE: 244800 0 0 0 0 0 0 0 0 0 PRESSAVG: 244800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244800 0 0 0 0 0 0 0 0 0 ENERGY: 244800 4014.0292 6661.1779 5452.4058 1278.8508 -38.4744 -1368.4238 0.0000 36665.4930 7128.2623 59793.3207 296.4059 52665.0584 59858.4300 300.2625 PRESSURE: 244900 0 0 0 0 0 0 0 0 0 GPRESSURE: 244900 0 0 0 0 0 0 0 0 0 PRESSAVG: 244900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244900 0 0 0 0 0 0 0 0 0 ENERGY: 244900 3921.3464 6690.7046 5452.3992 1265.8652 -38.1234 -1339.3056 0.0000 36672.1732 7076.3179 59701.3775 294.2460 52625.0596 59761.7981 298.4468 PRESSURE: 245000 0 0 0 0 0 0 0 0 0 GPRESSURE: 245000 0 0 0 0 0 0 0 0 0 PRESSAVG: 245000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245000 0 0 0 0 0 0 0 0 0 TIMING: 245000 CPU: 4994.11, 0.0203855/step Wall: 5015.37, 0.0204649/step, 1.46097 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 245000 3948.3699 6673.0153 5397.6842 1249.1574 -39.9410 -1270.9044 0.0000 36636.9500 7096.6830 59691.0143 295.0928 52594.3313 59752.8091 297.9213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 245100 0 0 0 0 0 0 0 0 0 GPRESSURE: 245100 0 0 0 0 0 0 0 0 0 PRESSAVG: 245100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245100 0 0 0 0 0 0 0 0 0 ENERGY: 245100 3962.2320 6664.4682 5420.7722 1260.2366 -41.2531 -1335.0280 0.0000 36630.8447 7124.8515 59687.1241 296.2641 52562.2726 59749.4571 298.4572 PRESSURE: 245200 0 0 0 0 0 0 0 0 0 GPRESSURE: 245200 0 0 0 0 0 0 0 0 0 PRESSAVG: 245200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245200 0 0 0 0 0 0 0 0 0 ENERGY: 245200 3950.7431 6647.9552 5459.3630 1254.7437 -40.7765 -1323.5266 0.0000 36658.7893 7073.6668 59680.9582 294.1358 52607.2914 59739.3123 297.8700 PRESSURE: 245300 0 0 0 0 0 0 0 0 0 GPRESSURE: 245300 0 0 0 0 0 0 0 0 0 PRESSAVG: 245300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245300 0 0 0 0 0 0 0 0 0 ENERGY: 245300 3815.1470 6715.0855 5423.3496 1240.4603 -39.5702 -1267.8619 0.0000 36680.5615 7236.0135 59803.1853 300.8864 52567.1717 59861.3277 299.5929 PRESSURE: 245400 0 0 0 0 0 0 0 0 0 GPRESSURE: 245400 0 0 0 0 0 0 0 0 0 PRESSAVG: 245400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245400 0 0 0 0 0 0 0 0 0 ENERGY: 245400 3954.4852 6652.5173 5347.4825 1242.3955 -39.0801 -1295.4655 0.0000 36681.0361 7231.8739 59775.2450 300.7143 52543.3710 59847.9941 299.7065 PRESSURE: 245500 0 0 0 0 0 0 0 0 0 GPRESSURE: 245500 0 0 0 0 0 0 0 0 0 PRESSAVG: 245500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245500 0 0 0 0 0 0 0 0 0 ENERGY: 245500 3887.4528 6636.5556 5446.7885 1228.5705 -38.5769 -1297.6341 0.0000 36667.7324 7316.9299 59847.8186 304.2511 52530.8887 59911.3547 300.0123 PRESSURE: 245600 0 0 0 0 0 0 0 0 0 GPRESSURE: 245600 0 0 0 0 0 0 0 0 0 PRESSAVG: 245600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245600 0 0 0 0 0 0 0 0 0 ENERGY: 245600 3985.6286 6710.5631 5378.4625 1213.6284 -38.0820 -1323.1710 0.0000 36673.9598 7223.0356 59824.0249 300.3468 52600.9893 59891.6015 300.8611 PRESSURE: 245700 0 0 0 0 0 0 0 0 0 GPRESSURE: 245700 0 0 0 0 0 0 0 0 0 PRESSAVG: 245700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245700 0 0 0 0 0 0 0 0 0 ENERGY: 245700 3909.0371 6646.0372 5441.3124 1255.2127 -36.7688 -1253.6891 0.0000 36653.1634 7192.2275 59806.5322 299.0657 52614.3048 59871.5158 299.3102 PRESSURE: 245800 0 0 0 0 0 0 0 0 0 GPRESSURE: 245800 0 0 0 0 0 0 0 0 0 PRESSAVG: 245800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245800 0 0 0 0 0 0 0 0 0 ENERGY: 245800 3965.7469 6702.8271 5439.1593 1244.6769 -37.8588 -1335.0884 0.0000 36650.7497 7167.7301 59797.9428 298.0471 52630.2127 59864.7674 300.5819 PRESSURE: 245900 0 0 0 0 0 0 0 0 0 GPRESSURE: 245900 0 0 0 0 0 0 0 0 0 PRESSAVG: 245900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245900 0 0 0 0 0 0 0 0 0 ENERGY: 245900 3951.7910 6629.9985 5443.6049 1237.9689 -39.2116 -1248.9432 0.0000 36644.9046 7250.8403 59870.9535 301.5030 52620.1132 59935.0912 301.2596 PRESSURE: 246000 0 0 0 0 0 0 0 0 0 GPRESSURE: 246000 0 0 0 0 0 0 0 0 0 PRESSAVG: 246000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246000 0 0 0 0 0 0 0 0 0 TIMING: 246000 CPU: 5014.51, 0.0203934/step Wall: 5035.84, 0.0204724/step, 1.45581 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 246000 3974.9913 6671.8993 5446.8033 1264.5293 -39.5800 -1331.3438 0.0000 36643.7689 7200.2592 59831.3274 299.3997 52631.0683 59892.9821 302.1561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 246000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 246000 WRITING COORDINATES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 246100 0 0 0 0 0 0 0 0 0 GPRESSURE: 246100 0 0 0 0 0 0 0 0 0 PRESSAVG: 246100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246100 0 0 0 0 0 0 0 0 0 ENERGY: 246100 3913.2358 6623.1149 5443.9099 1282.7444 -41.3474 -1256.8269 0.0000 36651.2162 7192.5040 59808.5509 299.0772 52616.0469 59869.9731 302.1030 PRESSURE: 246200 0 0 0 0 0 0 0 0 0 GPRESSURE: 246200 0 0 0 0 0 0 0 0 0 PRESSAVG: 246200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246200 0 0 0 0 0 0 0 0 0 ENERGY: 246200 3889.0070 6708.0216 5390.3810 1280.4809 -40.3154 -1267.9797 0.0000 36645.9947 7163.4547 59769.0448 297.8693 52605.5901 59830.7765 300.0928 PRESSURE: 246300 0 0 0 0 0 0 0 0 0 GPRESSURE: 246300 0 0 0 0 0 0 0 0 0 PRESSAVG: 246300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246300 0 0 0 0 0 0 0 0 0 ENERGY: 246300 3859.7932 6736.6357 5413.2292 1252.7944 -40.5861 -1321.6380 0.0000 36673.7483 7218.2984 59792.2751 300.1498 52573.9767 59852.3303 300.2836 PRESSURE: 246400 0 0 0 0 0 0 0 0 0 GPRESSURE: 246400 0 0 0 0 0 0 0 0 0 PRESSAVG: 246400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246400 0 0 0 0 0 0 0 0 0 ENERGY: 246400 3878.4245 6665.2176 5397.1214 1246.5383 -40.3119 -1167.5294 0.0000 36645.2440 7173.9084 59798.6129 298.3040 52624.7045 59855.3271 299.8186 PRESSURE: 246500 0 0 0 0 0 0 0 0 0 GPRESSURE: 246500 0 0 0 0 0 0 0 0 0 PRESSAVG: 246500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246500 0 0 0 0 0 0 0 0 0 ENERGY: 246500 3936.3545 6579.4846 5461.3402 1262.7996 -39.5605 -1294.4992 0.0000 36636.1038 7246.8335 59788.8565 301.3363 52542.0230 59851.2515 299.8390 PRESSURE: 246600 0 0 0 0 0 0 0 0 0 GPRESSURE: 246600 0 0 0 0 0 0 0 0 0 PRESSAVG: 246600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246600 0 0 0 0 0 0 0 0 0 ENERGY: 246600 3850.4516 6854.7248 5411.9650 1241.3547 -39.0932 -1320.3168 0.0000 36623.8440 7116.5285 59739.4585 295.9180 52622.9300 59806.4902 300.1306 PRESSURE: 246700 0 0 0 0 0 0 0 0 0 GPRESSURE: 246700 0 0 0 0 0 0 0 0 0 PRESSAVG: 246700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246700 0 0 0 0 0 0 0 0 0 ENERGY: 246700 3900.3864 6710.3917 5431.4381 1229.4097 -39.6039 -1328.7449 0.0000 36619.1964 7215.3940 59737.8674 300.0290 52522.4735 59801.3453 299.4842 PRESSURE: 246800 0 0 0 0 0 0 0 0 0 GPRESSURE: 246800 0 0 0 0 0 0 0 0 0 PRESSAVG: 246800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246800 0 0 0 0 0 0 0 0 0 ENERGY: 246800 3925.5089 6614.8322 5367.0764 1228.8510 -41.1952 -1336.6729 0.0000 36654.9330 7238.2961 59651.6295 300.9813 52413.3334 59717.0166 297.7907 PRESSURE: 246900 0 0 0 0 0 0 0 0 0 GPRESSURE: 246900 0 0 0 0 0 0 0 0 0 PRESSAVG: 246900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246900 0 0 0 0 0 0 0 0 0 ENERGY: 246900 3899.7447 6698.7761 5358.7192 1245.8595 -40.1335 -1299.5222 0.0000 36703.3116 7122.1588 59688.9142 296.1522 52566.7554 59752.1673 297.1470 PRESSURE: 247000 0 0 0 0 0 0 0 0 0 GPRESSURE: 247000 0 0 0 0 0 0 0 0 0 PRESSAVG: 247000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247000 0 0 0 0 0 0 0 0 0 TIMING: 247000 CPU: 5034.9, 0.020397/step Wall: 5056.33, 0.020489/step, 1.4513 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 247000 3920.8054 6585.2646 5382.7930 1262.3482 -40.7138 -1288.7182 0.0000 36683.3778 7224.8755 59730.0327 300.4233 52505.1572 59801.1972 299.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 247000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 247000 WRITING COORDINATES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 247100 0 0 0 0 0 0 0 0 0 GPRESSURE: 247100 0 0 0 0 0 0 0 0 0 PRESSAVG: 247100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247100 0 0 0 0 0 0 0 0 0 ENERGY: 247100 3883.5192 6637.4111 5416.0760 1246.1792 -39.9968 -1265.1637 0.0000 36680.9581 7235.8883 59794.8714 300.8812 52558.9831 59861.0105 299.0446 PRESSURE: 247200 0 0 0 0 0 0 0 0 0 GPRESSURE: 247200 0 0 0 0 0 0 0 0 0 PRESSAVG: 247200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247200 0 0 0 0 0 0 0 0 0 ENERGY: 247200 3894.4656 6603.0024 5456.1247 1230.5393 -38.0872 -1278.0537 0.0000 36673.7142 7224.8686 59766.5739 300.4230 52541.7053 59833.9634 299.3403 PRESSURE: 247300 0 0 0 0 0 0 0 0 0 GPRESSURE: 247300 0 0 0 0 0 0 0 0 0 PRESSAVG: 247300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247300 0 0 0 0 0 0 0 0 0 ENERGY: 247300 3921.6383 6685.4170 5373.2516 1241.1946 -40.8099 -1235.3142 0.0000 36686.5468 7160.8075 59792.7317 297.7592 52631.9242 59853.5123 299.9523 PRESSURE: 247400 0 0 0 0 0 0 0 0 0 GPRESSURE: 247400 0 0 0 0 0 0 0 0 0 PRESSAVG: 247400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247400 0 0 0 0 0 0 0 0 0 ENERGY: 247400 3910.9179 6688.7733 5367.6717 1237.8321 -41.3208 -1265.3356 0.0000 36675.8832 7179.1458 59753.5676 298.5218 52574.4218 59815.7990 299.9200 PRESSURE: 247500 0 0 0 0 0 0 0 0 0 GPRESSURE: 247500 0 0 0 0 0 0 0 0 0 PRESSAVG: 247500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247500 0 0 0 0 0 0 0 0 0 ENERGY: 247500 3916.6872 6685.9179 5397.4540 1258.2507 -40.1448 -1283.2009 0.0000 36645.7808 7159.8912 59740.6361 297.7211 52580.7449 59805.6171 299.0749 PRESSURE: 247600 0 0 0 0 0 0 0 0 0 GPRESSURE: 247600 0 0 0 0 0 0 0 0 0 PRESSAVG: 247600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247600 0 0 0 0 0 0 0 0 0 ENERGY: 247600 3912.4415 6636.2312 5387.0683 1239.5121 -39.8497 -1258.2791 0.0000 36638.0772 7114.8076 59630.0089 295.8465 52515.2013 59699.7398 299.1134 PRESSURE: 247700 0 0 0 0 0 0 0 0 0 GPRESSURE: 247700 0 0 0 0 0 0 0 0 0 PRESSAVG: 247700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247700 0 0 0 0 0 0 0 0 0 ENERGY: 247700 3946.0885 6647.2689 5409.4918 1255.5899 -39.6703 -1239.3318 0.0000 36659.1851 7073.8443 59712.4665 294.1431 52638.6222 59776.1988 297.8336 PRESSURE: 247800 0 0 0 0 0 0 0 0 0 GPRESSURE: 247800 0 0 0 0 0 0 0 0 0 PRESSAVG: 247800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247800 0 0 0 0 0 0 0 0 0 ENERGY: 247800 3817.1624 6731.8461 5386.0177 1272.0184 -38.8884 -1318.5129 0.0000 36684.0687 7134.9028 59668.6147 296.6821 52533.7119 59737.4348 297.9613 PRESSURE: 247900 0 0 0 0 0 0 0 0 0 GPRESSURE: 247900 0 0 0 0 0 0 0 0 0 PRESSAVG: 247900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247900 0 0 0 0 0 0 0 0 0 ENERGY: 247900 3937.5034 6620.5694 5427.3569 1207.1701 -39.9696 -1296.5179 0.0000 36680.4684 7148.7414 59685.3221 297.2575 52536.5807 59751.0795 298.1343 PRESSURE: 248000 0 0 0 0 0 0 0 0 0 GPRESSURE: 248000 0 0 0 0 0 0 0 0 0 PRESSAVG: 248000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248000 0 0 0 0 0 0 0 0 0 TIMING: 248000 CPU: 5055.27, 0.0203661/step Wall: 5076.78, 0.0204536/step, 1.44312 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 248000 3936.9108 6539.8968 5400.9396 1244.3758 -41.3482 -1231.8531 0.0000 36649.4105 7191.2908 59689.6231 299.0268 52498.3323 59747.3797 298.4588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 248000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 248000 WRITING COORDINATES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 248100 0 0 0 0 0 0 0 0 0 GPRESSURE: 248100 0 0 0 0 0 0 0 0 0 PRESSAVG: 248100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248100 0 0 0 0 0 0 0 0 0 ENERGY: 248100 3915.1810 6681.2639 5409.0332 1230.4585 -41.0669 -1285.3299 0.0000 36646.1910 7156.3352 59712.0660 297.5733 52555.7308 59773.5815 298.8493 PRESSURE: 248200 0 0 0 0 0 0 0 0 0 GPRESSURE: 248200 0 0 0 0 0 0 0 0 0 PRESSAVG: 248200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248200 0 0 0 0 0 0 0 0 0 ENERGY: 248200 3950.3186 6680.7967 5419.1772 1242.0275 -41.8246 -1293.8200 0.0000 36648.2504 7108.2937 59713.2195 295.5756 52604.9258 59774.8331 298.1327 LDB: ============= START OF LOAD BALANCING ============== 5083.05 LDB: ============== END OF LOAD BALANCING =============== 5083.05 LDB: =============== DONE WITH MIGRATION ================ 5083.05 PRESSURE: 248300 0 0 0 0 0 0 0 0 0 GPRESSURE: 248300 0 0 0 0 0 0 0 0 0 PRESSAVG: 248300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248300 0 0 0 0 0 0 0 0 0 ENERGY: 248300 3948.3497 6595.1227 5409.4685 1241.8839 -39.3189 -1260.4799 0.0000 36645.1608 7061.8154 59602.0022 293.6430 52540.1868 59665.8958 295.3911 LDB: ============= START OF LOAD BALANCING ============== 5085.11 LDB: ============== END OF LOAD BALANCING =============== 5085.11 LDB: =============== DONE WITH MIGRATION ================ 5085.11 PRESSURE: 248400 0 0 0 0 0 0 0 0 0 GPRESSURE: 248400 0 0 0 0 0 0 0 0 0 PRESSAVG: 248400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248400 0 0 0 0 0 0 0 0 0 ENERGY: 248400 3947.0648 6479.7711 5424.3604 1270.9090 -37.4359 -1335.3190 0.0000 36663.8657 7213.2952 59626.5113 299.9418 52413.2161 59686.1311 296.0375 PRESSURE: 248500 0 0 0 0 0 0 0 0 0 GPRESSURE: 248500 0 0 0 0 0 0 0 0 0 PRESSAVG: 248500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248500 0 0 0 0 0 0 0 0 0 ENERGY: 248500 3947.8928 6704.4414 5418.2730 1226.5348 -40.0807 -1254.2937 0.0000 36669.1309 6916.3291 59588.2277 287.5934 52671.8986 59642.5575 295.6179 PRESSURE: 248600 0 0 0 0 0 0 0 0 0 GPRESSURE: 248600 0 0 0 0 0 0 0 0 0 PRESSAVG: 248600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248600 0 0 0 0 0 0 0 0 0 ENERGY: 248600 3858.0119 6644.4473 5435.3938 1218.9672 -41.6089 -1291.3553 0.0000 36686.2707 7125.9724 59636.0991 296.3107 52510.1268 59695.1297 295.9331 PRESSURE: 248700 0 0 0 0 0 0 0 0 0 GPRESSURE: 248700 0 0 0 0 0 0 0 0 0 PRESSAVG: 248700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248700 0 0 0 0 0 0 0 0 0 ENERGY: 248700 3907.2355 6598.3743 5410.9251 1226.6517 -41.3276 -1257.7958 0.0000 36625.8993 7178.6761 59648.6386 298.5022 52469.9626 59711.9519 297.7055 PRESSURE: 248800 0 0 0 0 0 0 0 0 0 GPRESSURE: 248800 0 0 0 0 0 0 0 0 0 PRESSAVG: 248800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248800 0 0 0 0 0 0 0 0 0 ENERGY: 248800 3831.0782 6630.5761 5427.6590 1221.0084 -39.3041 -1285.0118 0.0000 36624.0895 7170.2605 59580.3557 298.1523 52410.0952 59648.1216 297.2852 PRESSURE: 248900 0 0 0 0 0 0 0 0 0 GPRESSURE: 248900 0 0 0 0 0 0 0 0 0 PRESSAVG: 248900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248900 0 0 0 0 0 0 0 0 0 ENERGY: 248900 3883.1815 6672.9801 5456.3908 1211.1632 -39.1340 -1280.9883 0.0000 36639.6396 7059.1046 59602.3375 293.5302 52543.2329 59660.1426 296.0015 PRESSURE: 249000 0 0 0 0 0 0 0 0 0 GPRESSURE: 249000 0 0 0 0 0 0 0 0 0 PRESSAVG: 249000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249000 0 0 0 0 0 0 0 0 0 TIMING: 249000 CPU: 5075.67, 0.0204052/step Wall: 5097.27, 0.0204833/step, 1.43952 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 249000 3874.9232 6634.7969 5439.9021 1227.7517 -40.6371 -1259.4429 0.0000 36645.4681 7134.7833 59657.5454 296.6771 52522.7620 59724.7851 297.2567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 249000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 249000 WRITING COORDINATES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 249100 0 0 0 0 0 0 0 0 0 GPRESSURE: 249100 0 0 0 0 0 0 0 0 0 PRESSAVG: 249100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249100 0 0 0 0 0 0 0 0 0 ENERGY: 249100 3896.9181 6709.7362 5437.3610 1231.4511 -41.7238 -1357.7410 0.0000 36659.7810 7130.3577 59666.1403 296.4931 52535.7826 59733.4404 298.0479 PRESSURE: 249200 0 0 0 0 0 0 0 0 0 GPRESSURE: 249200 0 0 0 0 0 0 0 0 0 PRESSAVG: 249200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249200 0 0 0 0 0 0 0 0 0 ENERGY: 249200 3882.7330 6697.4362 5382.4888 1236.6025 -42.3935 -1257.5378 0.0000 36618.6182 7228.0457 59745.9932 300.5551 52517.9475 59811.8827 298.4479 PRESSURE: 249300 0 0 0 0 0 0 0 0 0 GPRESSURE: 249300 0 0 0 0 0 0 0 0 0 PRESSAVG: 249300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249300 0 0 0 0 0 0 0 0 0 ENERGY: 249300 3961.5954 6593.2492 5392.0526 1223.6903 -39.5489 -1258.6486 0.0000 36650.2688 7196.5627 59719.2215 299.2460 52522.6588 59780.8336 298.3878 PRESSURE: 249400 0 0 0 0 0 0 0 0 0 GPRESSURE: 249400 0 0 0 0 0 0 0 0 0 PRESSAVG: 249400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249400 0 0 0 0 0 0 0 0 0 ENERGY: 249400 3886.1711 6591.3438 5376.9980 1228.5811 -40.6015 -1212.8825 0.0000 36636.1473 7240.4251 59706.1823 301.0699 52465.7573 59777.5190 299.2305 PRESSURE: 249500 0 0 0 0 0 0 0 0 0 GPRESSURE: 249500 0 0 0 0 0 0 0 0 0 PRESSAVG: 249500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249500 0 0 0 0 0 0 0 0 0 ENERGY: 249500 3899.6543 6666.5775 5383.8948 1209.6236 -40.3378 -1266.8807 0.0000 36637.8387 7150.0426 59640.4130 297.3116 52490.3704 59705.8067 297.7629 PRESSURE: 249600 0 0 0 0 0 0 0 0 0 GPRESSURE: 249600 0 0 0 0 0 0 0 0 0 PRESSAVG: 249600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249600 0 0 0 0 0 0 0 0 0 ENERGY: 249600 3870.4409 6647.2350 5419.3466 1243.2690 -39.3405 -1263.2796 0.0000 36615.5502 7124.6831 59617.9046 296.2571 52493.2215 59680.3853 296.9410 PRESSURE: 249700 0 0 0 0 0 0 0 0 0 GPRESSURE: 249700 0 0 0 0 0 0 0 0 0 PRESSAVG: 249700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249700 0 0 0 0 0 0 0 0 0 ENERGY: 249700 3976.7047 6683.3212 5331.0324 1204.7089 -40.2755 -1279.6842 0.0000 36604.4383 7152.2183 59632.4642 297.4021 52480.2458 59694.8030 297.2802 PRESSURE: 249800 0 0 0 0 0 0 0 0 0 GPRESSURE: 249800 0 0 0 0 0 0 0 0 0 PRESSAVG: 249800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249800 0 0 0 0 0 0 0 0 0 ENERGY: 249800 3916.8199 6686.6825 5438.6641 1196.8767 -38.6948 -1257.8552 0.0000 36640.6529 7087.6758 59670.8219 294.7183 52583.1461 59734.8540 297.5586 PRESSURE: 249900 0 0 0 0 0 0 0 0 0 GPRESSURE: 249900 0 0 0 0 0 0 0 0 0 PRESSAVG: 249900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249900 0 0 0 0 0 0 0 0 0 ENERGY: 249900 3921.6227 6687.9068 5401.6230 1209.8110 -40.2884 -1260.0318 0.0000 36646.3088 7121.9248 59688.8768 296.1424 52566.9520 59753.5460 297.4187 PRESSURE: 250000 0 0 0 0 0 0 0 0 0 GPRESSURE: 250000 0 0 0 0 0 0 0 0 0 PRESSAVG: 250000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250000 0 0 0 0 0 0 0 0 0 TIMING: 250000 CPU: 5096.08, 0.0204087/step Wall: 5117.75, 0.0204857/step, 1.434 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250000 3899.0756 6649.8957 5444.4155 1242.7871 -40.6860 -1267.9893 0.0000 36618.4778 7161.3598 59707.3362 297.7822 52545.9764 59769.7217 298.7797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250100 0 0 0 0 0 0 0 0 0 GPRESSURE: 250100 0 0 0 0 0 0 0 0 0 PRESSAVG: 250100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250100 0 0 0 0 0 0 0 0 0 ENERGY: 250100 4007.2414 6650.7147 5419.0303 1254.6723 -40.1157 -1336.9580 0.0000 36629.2447 7143.2039 59727.0337 297.0272 52583.8298 59787.8421 298.5415 PRESSURE: 250200 0 0 0 0 0 0 0 0 0 GPRESSURE: 250200 0 0 0 0 0 0 0 0 0 PRESSAVG: 250200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250200 0 0 0 0 0 0 0 0 0 ENERGY: 250200 3942.1649 6725.8700 5398.1547 1212.7556 -39.5999 -1227.4676 0.0000 36634.6771 7105.9743 59752.5290 295.4792 52646.5547 59821.3552 298.8462 PRESSURE: 250300 0 0 0 0 0 0 0 0 0 GPRESSURE: 250300 0 0 0 0 0 0 0 0 0 PRESSAVG: 250300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250300 0 0 0 0 0 0 0 0 0 ENERGY: 250300 3861.7569 6834.3034 5393.0826 1209.7263 -40.9895 -1300.1638 0.0000 36625.3291 7175.3339 59758.3789 298.3633 52583.0450 59828.2605 300.1448 PRESSURE: 250400 0 0 0 0 0 0 0 0 0 GPRESSURE: 250400 0 0 0 0 0 0 0 0 0 PRESSAVG: 250400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250400 0 0 0 0 0 0 0 0 0 ENERGY: 250400 3915.6315 6643.5550 5470.3477 1192.5610 -39.5330 -1243.5876 0.0000 36631.3439 7157.2828 59727.6013 297.6127 52570.3186 59791.8780 298.4905 PRESSURE: 250500 0 0 0 0 0 0 0 0 0 GPRESSURE: 250500 0 0 0 0 0 0 0 0 0 PRESSAVG: 250500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250500 0 0 0 0 0 0 0 0 0 ENERGY: 250500 3878.0742 6640.2430 5415.6800 1221.3677 -38.8575 -1292.4131 0.0000 36646.3171 7210.8741 59681.2856 299.8411 52470.4115 59746.8747 298.8054 PRESSURE: 250600 0 0 0 0 0 0 0 0 0 GPRESSURE: 250600 0 0 0 0 0 0 0 0 0 PRESSAVG: 250600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250600 0 0 0 0 0 0 0 0 0 ENERGY: 250600 4005.2712 6661.1968 5425.9892 1228.1768 -39.6176 -1303.0224 0.0000 36633.9680 7090.6039 59702.5660 294.8400 52611.9621 59761.6915 297.3375 PRESSURE: 250700 0 0 0 0 0 0 0 0 0 GPRESSURE: 250700 0 0 0 0 0 0 0 0 0 PRESSAVG: 250700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250700 0 0 0 0 0 0 0 0 0 ENERGY: 250700 3950.0469 6690.1005 5425.0785 1229.5605 -40.1329 -1276.6402 0.0000 36620.3247 7170.2711 59768.6091 298.1527 52598.3380 59831.4896 299.5098 PRESSURE: 250800 0 0 0 0 0 0 0 0 0 GPRESSURE: 250800 0 0 0 0 0 0 0 0 0 PRESSAVG: 250800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250800 0 0 0 0 0 0 0 0 0 ENERGY: 250800 3885.5739 6690.4711 5434.7704 1266.5492 -40.7835 -1294.7831 0.0000 36606.8028 7230.8640 59779.4650 300.6723 52548.6009 59847.8089 299.9407 PRESSURE: 250900 0 0 0 0 0 0 0 0 0 GPRESSURE: 250900 0 0 0 0 0 0 0 0 0 PRESSAVG: 250900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250900 0 0 0 0 0 0 0 0 0 ENERGY: 250900 3927.4973 6584.0233 5444.2215 1218.3632 -38.5106 -1221.0119 0.0000 36626.8733 7195.2006 59736.6566 299.1894 52541.4560 59797.8572 299.5655 PRESSURE: 251000 0 0 0 0 0 0 0 0 0 GPRESSURE: 251000 0 0 0 0 0 0 0 0 0 PRESSAVG: 251000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251000 0 0 0 0 0 0 0 0 0 TIMING: 251000 CPU: 5116.43, 0.0203455/step Wall: 5138.2, 0.0204431/step, 1.42534 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 251000 3885.9988 6665.9815 5411.6361 1277.1385 -39.4948 -1249.6020 0.0000 36626.7434 7197.0860 59775.4875 299.2678 52578.4015 59844.1694 300.3145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 251000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 251000 WRITING COORDINATES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 251100 0 0 0 0 0 0 0 0 0 GPRESSURE: 251100 0 0 0 0 0 0 0 0 0 PRESSAVG: 251100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251100 0 0 0 0 0 0 0 0 0 ENERGY: 251100 3938.8461 6699.7253 5449.7374 1230.1409 -38.7780 -1307.1764 0.0000 36630.2041 7190.5900 59793.2893 298.9976 52602.6993 59854.2356 300.8221 PRESSURE: 251200 0 0 0 0 0 0 0 0 0 GPRESSURE: 251200 0 0 0 0 0 0 0 0 0 PRESSAVG: 251200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251200 0 0 0 0 0 0 0 0 0 ENERGY: 251200 3933.8957 6594.6026 5433.8670 1259.6263 -39.0860 -1168.2941 0.0000 36610.8612 7191.3393 59816.8119 299.0288 52625.4726 59873.3145 300.5880 PRESSURE: 251300 0 0 0 0 0 0 0 0 0 GPRESSURE: 251300 0 0 0 0 0 0 0 0 0 PRESSAVG: 251300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251300 0 0 0 0 0 0 0 0 0 ENERGY: 251300 3931.5508 6613.8530 5344.6090 1254.1287 -39.3240 -1218.8557 0.0000 36604.7312 7305.0547 59795.7478 303.7573 52490.6930 59858.5044 301.2665 PRESSURE: 251400 0 0 0 0 0 0 0 0 0 GPRESSURE: 251400 0 0 0 0 0 0 0 0 0 PRESSAVG: 251400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251400 0 0 0 0 0 0 0 0 0 ENERGY: 251400 4002.7097 6637.7901 5397.0246 1249.0508 -37.5744 -1342.0358 0.0000 36630.9903 7140.1976 59678.1529 296.9022 52537.9553 59740.2198 299.2154 PRESSURE: 251500 0 0 0 0 0 0 0 0 0 GPRESSURE: 251500 0 0 0 0 0 0 0 0 0 PRESSAVG: 251500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251500 0 0 0 0 0 0 0 0 0 ENERGY: 251500 3932.2081 6730.4414 5359.2681 1225.4242 -37.9151 -1291.9268 0.0000 36617.0294 7193.9546 59728.4838 299.1375 52534.5293 59795.2426 299.0755 PRESSURE: 251600 0 0 0 0 0 0 0 0 0 GPRESSURE: 251600 0 0 0 0 0 0 0 0 0 PRESSAVG: 251600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251600 0 0 0 0 0 0 0 0 0 ENERGY: 251600 3968.3556 6668.8475 5400.4656 1215.8454 -37.4753 -1325.9096 0.0000 36653.8060 7206.0903 59750.0256 299.6422 52543.9353 59818.6637 300.2332 PRESSURE: 251700 0 0 0 0 0 0 0 0 0 GPRESSURE: 251700 0 0 0 0 0 0 0 0 0 PRESSAVG: 251700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251700 0 0 0 0 0 0 0 0 0 ENERGY: 251700 3899.1563 6640.0533 5412.4580 1280.6998 -39.8823 -1284.0825 0.0000 36632.2416 7226.9916 59767.6357 300.5113 52540.6441 59830.5912 299.7315 PRESSURE: 251800 0 0 0 0 0 0 0 0 0 GPRESSURE: 251800 0 0 0 0 0 0 0 0 0 PRESSAVG: 251800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251800 0 0 0 0 0 0 0 0 0 ENERGY: 251800 3933.3787 6661.3345 5375.6742 1272.2702 -38.5332 -1280.8943 0.0000 36639.4678 7206.5028 59769.2006 299.6593 52562.6978 59827.7223 299.5369 PRESSURE: 251900 0 0 0 0 0 0 0 0 0 GPRESSURE: 251900 0 0 0 0 0 0 0 0 0 PRESSAVG: 251900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251900 0 0 0 0 0 0 0 0 0 ENERGY: 251900 3952.1088 6714.5949 5367.1774 1206.4882 -38.6550 -1303.8057 0.0000 36632.2985 7145.5321 59675.7391 297.1241 52530.2070 59741.5892 299.0886 PRESSURE: 252000 0 0 0 0 0 0 0 0 0 GPRESSURE: 252000 0 0 0 0 0 0 0 0 0 PRESSAVG: 252000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252000 0 0 0 0 0 0 0 0 0 TIMING: 252000 CPU: 5136.78, 0.0203485/step Wall: 5158.62, 0.0204267/step, 1.41852 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 252000 3890.8217 6581.1746 5378.8548 1278.7858 -37.4680 -1272.8274 0.0000 36658.4792 7171.9630 59649.7838 298.2231 52477.8207 59705.0900 297.9362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 252000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 252000 WRITING COORDINATES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 252100 0 0 0 0 0 0 0 0 0 GPRESSURE: 252100 0 0 0 0 0 0 0 0 0 PRESSAVG: 252100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252100 0 0 0 0 0 0 0 0 0 ENERGY: 252100 3915.6408 6656.5131 5375.5568 1239.3275 -38.9793 -1278.8663 0.0000 36646.3954 7188.4086 59703.9966 298.9069 52515.5880 59764.5987 297.9122 PRESSURE: 252200 0 0 0 0 0 0 0 0 0 GPRESSURE: 252200 0 0 0 0 0 0 0 0 0 PRESSAVG: 252200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252200 0 0 0 0 0 0 0 0 0 ENERGY: 252200 3893.6174 6677.1366 5398.5641 1237.6693 -38.5082 -1341.2061 0.0000 36691.0970 7168.2029 59686.5731 298.0667 52518.3702 59748.1062 298.7632 LDB: ============= START OF LOAD BALANCING ============== 5164.88 LDB: ============== END OF LOAD BALANCING =============== 5164.88 LDB: =============== DONE WITH MIGRATION ================ 5164.88 PRESSURE: 252300 0 0 0 0 0 0 0 0 0 GPRESSURE: 252300 0 0 0 0 0 0 0 0 0 PRESSAVG: 252300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252300 0 0 0 0 0 0 0 0 0 ENERGY: 252300 3850.8164 6682.5405 5403.4959 1161.1229 -37.6270 -1201.2852 0.0000 36671.2892 7121.3953 59651.7480 296.1204 52530.3528 59714.9619 298.2456 LDB: ============= START OF LOAD BALANCING ============== 5166.94 LDB: ============== END OF LOAD BALANCING =============== 5166.94 LDB: =============== DONE WITH MIGRATION ================ 5166.94 PRESSURE: 252400 0 0 0 0 0 0 0 0 0 GPRESSURE: 252400 0 0 0 0 0 0 0 0 0 PRESSAVG: 252400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252400 0 0 0 0 0 0 0 0 0 ENERGY: 252400 3840.7874 6625.6972 5414.1857 1255.1204 -37.1227 -1221.2590 0.0000 36639.3125 7161.1338 59677.8553 297.7728 52516.7215 59749.0651 297.4803 PRESSURE: 252500 0 0 0 0 0 0 0 0 0 GPRESSURE: 252500 0 0 0 0 0 0 0 0 0 PRESSAVG: 252500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252500 0 0 0 0 0 0 0 0 0 ENERGY: 252500 3930.5536 6722.1828 5416.8420 1208.8070 -38.7202 -1324.8683 0.0000 36643.6241 7147.1947 59705.6156 297.1932 52558.4210 59762.3095 298.3444 PRESSURE: 252600 0 0 0 0 0 0 0 0 0 GPRESSURE: 252600 0 0 0 0 0 0 0 0 0 PRESSAVG: 252600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252600 0 0 0 0 0 0 0 0 0 ENERGY: 252600 3872.5466 6651.5295 5396.6036 1228.5865 -40.6577 -1235.3730 0.0000 36651.9435 7156.4861 59681.6651 297.5795 52525.1790 59737.0810 298.4431 PRESSURE: 252700 0 0 0 0 0 0 0 0 0 GPRESSURE: 252700 0 0 0 0 0 0 0 0 0 PRESSAVG: 252700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252700 0 0 0 0 0 0 0 0 0 ENERGY: 252700 3849.8738 6702.4857 5381.5471 1217.0186 -40.0710 -1293.5397 0.0000 36659.2370 7152.3940 59628.9454 297.4094 52476.5515 59685.0376 296.8898 PRESSURE: 252800 0 0 0 0 0 0 0 0 0 GPRESSURE: 252800 0 0 0 0 0 0 0 0 0 PRESSAVG: 252800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252800 0 0 0 0 0 0 0 0 0 ENERGY: 252800 3904.3875 6731.5153 5447.4278 1191.4295 -40.2887 -1349.6068 0.0000 36642.9903 7140.4855 59668.3403 296.9142 52527.8549 59732.3098 298.0192 PRESSURE: 252900 0 0 0 0 0 0 0 0 0 GPRESSURE: 252900 0 0 0 0 0 0 0 0 0 PRESSAVG: 252900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252900 0 0 0 0 0 0 0 0 0 ENERGY: 252900 3928.5453 6671.0427 5379.7285 1243.4755 -41.8159 -1320.1387 0.0000 36640.5899 7273.5269 59774.9541 302.4463 52501.4272 59838.6745 299.0196 PRESSURE: 253000 0 0 0 0 0 0 0 0 0 GPRESSURE: 253000 0 0 0 0 0 0 0 0 0 PRESSAVG: 253000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253000 0 0 0 0 0 0 0 0 0 TIMING: 253000 CPU: 5157.14, 0.0203667/step Wall: 5179.07, 0.0204453/step, 1.41413 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 253000 3908.4576 6658.5256 5429.4301 1226.5686 -41.1025 -1294.6933 0.0000 36662.4376 7198.3133 59747.9371 299.3188 52549.6238 59809.3011 299.4610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 253000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 253000 WRITING COORDINATES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 253100 0 0 0 0 0 0 0 0 0 GPRESSURE: 253100 0 0 0 0 0 0 0 0 0 PRESSAVG: 253100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253100 0 0 0 0 0 0 0 0 0 ENERGY: 253100 3896.2350 6695.4366 5370.8969 1228.0144 -41.0851 -1272.4655 0.0000 36659.0606 7257.4917 59793.5847 301.7795 52536.0929 59858.0355 299.9619 PRESSURE: 253200 0 0 0 0 0 0 0 0 0 GPRESSURE: 253200 0 0 0 0 0 0 0 0 0 PRESSAVG: 253200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253200 0 0 0 0 0 0 0 0 0 ENERGY: 253200 3984.7877 6651.3030 5392.5489 1214.4475 -39.9228 -1293.0909 0.0000 36664.9286 7138.0169 59713.0189 296.8116 52575.0020 59769.1517 299.5652 PRESSURE: 253300 0 0 0 0 0 0 0 0 0 GPRESSURE: 253300 0 0 0 0 0 0 0 0 0 PRESSAVG: 253300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253300 0 0 0 0 0 0 0 0 0 ENERGY: 253300 3894.8958 6665.4208 5431.5814 1219.8991 -42.1672 -1210.4784 0.0000 36647.5913 7171.7358 59778.4786 298.2137 52606.7428 59840.8084 298.3984 PRESSURE: 253400 0 0 0 0 0 0 0 0 0 GPRESSURE: 253400 0 0 0 0 0 0 0 0 0 PRESSAVG: 253400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253400 0 0 0 0 0 0 0 0 0 ENERGY: 253400 3944.7298 6712.0638 5430.4089 1222.5051 -43.9318 -1326.7943 0.0000 36677.2924 7170.4299 59786.7038 298.1594 52616.2739 59850.4435 299.9683 PRESSURE: 253500 0 0 0 0 0 0 0 0 0 GPRESSURE: 253500 0 0 0 0 0 0 0 0 0 PRESSAVG: 253500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253500 0 0 0 0 0 0 0 0 0 ENERGY: 253500 3890.1798 6640.6430 5363.5387 1263.4521 -42.3950 -1229.3080 0.0000 36663.8144 7138.6570 59688.5821 296.8382 52549.9250 59747.7055 299.8332 PRESSURE: 253600 0 0 0 0 0 0 0 0 0 GPRESSURE: 253600 0 0 0 0 0 0 0 0 0 PRESSAVG: 253600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253600 0 0 0 0 0 0 0 0 0 ENERGY: 253600 3941.4927 6612.9037 5382.6177 1256.7305 -42.5011 -1319.2902 0.0000 36654.6341 7208.9849 59695.5722 299.7625 52486.5873 59757.9628 298.2153 PRESSURE: 253700 0 0 0 0 0 0 0 0 0 GPRESSURE: 253700 0 0 0 0 0 0 0 0 0 PRESSAVG: 253700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253700 0 0 0 0 0 0 0 0 0 ENERGY: 253700 3909.0660 6671.2480 5434.3571 1202.9624 -40.6077 -1249.8758 0.0000 36644.9881 7122.2529 59694.3910 296.1561 52572.1381 59756.2113 298.2389 PRESSURE: 253800 0 0 0 0 0 0 0 0 0 GPRESSURE: 253800 0 0 0 0 0 0 0 0 0 PRESSAVG: 253800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253800 0 0 0 0 0 0 0 0 0 ENERGY: 253800 3851.1662 6679.1731 5386.3798 1242.3771 -40.4971 -1283.1885 0.0000 36639.0859 7135.3639 59609.8603 296.7012 52474.4964 59672.7229 296.9119 PRESSURE: 253900 0 0 0 0 0 0 0 0 0 GPRESSURE: 253900 0 0 0 0 0 0 0 0 0 PRESSAVG: 253900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253900 0 0 0 0 0 0 0 0 0 ENERGY: 253900 3815.9762 6568.2878 5390.0486 1238.6299 -43.7608 -1258.1265 0.0000 36650.9822 7197.9008 59559.9382 299.3016 52362.0374 59625.9112 294.9222 PRESSURE: 254000 0 0 0 0 0 0 0 0 0 GPRESSURE: 254000 0 0 0 0 0 0 0 0 0 PRESSAVG: 254000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254000 0 0 0 0 0 0 0 0 0 TIMING: 254000 CPU: 5177.56, 0.0204175/step Wall: 5199.58, 0.0205086/step, 1.41282 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 254000 3929.3245 6568.2878 5419.6230 1265.8538 -42.0300 -1267.7577 0.0000 36657.1916 7073.3949 59603.8879 294.1245 52530.4930 59661.2095 295.4746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 254000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 254000 WRITING COORDINATES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 254100 0 0 0 0 0 0 0 0 0 GPRESSURE: 254100 0 0 0 0 0 0 0 0 0 PRESSAVG: 254100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254100 0 0 0 0 0 0 0 0 0 ENERGY: 254100 3833.6146 6544.8423 5369.7336 1227.3318 -40.5895 -1251.1188 0.0000 36651.9769 7156.0624 59491.8535 297.5619 52335.7910 59547.5971 295.9223 PRESSURE: 254200 0 0 0 0 0 0 0 0 0 GPRESSURE: 254200 0 0 0 0 0 0 0 0 0 PRESSAVG: 254200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254200 0 0 0 0 0 0 0 0 0 ENERGY: 254200 3841.9460 6568.9202 5383.5632 1270.9134 -41.3388 -1266.7305 0.0000 36642.0881 7138.3948 59537.7565 296.8273 52399.3617 59598.5955 294.8139 PRESSURE: 254300 0 0 0 0 0 0 0 0 0 GPRESSURE: 254300 0 0 0 0 0 0 0 0 0 PRESSAVG: 254300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254300 0 0 0 0 0 0 0 0 0 ENERGY: 254300 3924.0635 6618.3916 5368.0628 1224.3372 -39.7806 -1262.0900 0.0000 36636.9652 7095.8328 59565.7825 295.0575 52469.9497 59628.7780 295.7469 PRESSURE: 254400 0 0 0 0 0 0 0 0 0 GPRESSURE: 254400 0 0 0 0 0 0 0 0 0 PRESSAVG: 254400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254400 0 0 0 0 0 0 0 0 0 ENERGY: 254400 3935.1415 6650.0850 5358.9300 1234.9418 -40.7699 -1320.3826 0.0000 36688.8241 7202.0316 59708.8015 299.4734 52506.7699 59773.0773 296.4201 PRESSURE: 254500 0 0 0 0 0 0 0 0 0 GPRESSURE: 254500 0 0 0 0 0 0 0 0 0 PRESSAVG: 254500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254500 0 0 0 0 0 0 0 0 0 ENERGY: 254500 3944.2286 6703.8714 5450.4698 1250.2231 -40.7194 -1379.3537 0.0000 36673.4092 7176.9273 59779.0564 298.4295 52602.1291 59848.7253 297.8517 PRESSURE: 254600 0 0 0 0 0 0 0 0 0 GPRESSURE: 254600 0 0 0 0 0 0 0 0 0 PRESSAVG: 254600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254600 0 0 0 0 0 0 0 0 0 ENERGY: 254600 3959.3659 6667.9106 5429.1771 1240.4931 -40.3706 -1349.1154 0.0000 36658.8155 7167.9225 59734.1988 298.0551 52566.2763 59798.5474 299.4804 PRESSURE: 254700 0 0 0 0 0 0 0 0 0 GPRESSURE: 254700 0 0 0 0 0 0 0 0 0 PRESSAVG: 254700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254700 0 0 0 0 0 0 0 0 0 ENERGY: 254700 3970.5478 6608.2527 5391.4666 1282.2082 -40.1924 -1260.2556 0.0000 36632.0898 7143.2568 59727.3738 297.0294 52584.1170 59786.8286 300.4411 PRESSURE: 254800 0 0 0 0 0 0 0 0 0 GPRESSURE: 254800 0 0 0 0 0 0 0 0 0 PRESSAVG: 254800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254800 0 0 0 0 0 0 0 0 0 ENERGY: 254800 3964.6944 6693.0364 5467.0172 1249.3455 -41.2610 -1307.9025 0.0000 36627.6021 7125.0275 59777.5594 296.2714 52652.5319 59839.3943 299.2050 PRESSURE: 254900 0 0 0 0 0 0 0 0 0 GPRESSURE: 254900 0 0 0 0 0 0 0 0 0 PRESSAVG: 254900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254900 0 0 0 0 0 0 0 0 0 ENERGY: 254900 3905.4915 6721.5718 5381.1177 1279.1197 -39.9262 -1291.4595 0.0000 36617.1127 7066.9392 59639.9671 293.8560 52573.0278 59703.6856 298.6741 PRESSURE: 255000 0 0 0 0 0 0 0 0 0 GPRESSURE: 255000 0 0 0 0 0 0 0 0 0 PRESSAVG: 255000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255000 0 0 0 0 0 0 0 0 0 TIMING: 255000 CPU: 5198.01, 0.0204508/step Wall: 5220.12, 0.0205466/step, 1.40972 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 255000 3867.2355 6643.6914 5399.6927 1239.6135 -39.8643 -1246.3406 0.0000 36605.5768 7170.1909 59639.7960 298.1494 52469.6051 59702.7554 297.4891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 255100 0 0 0 0 0 0 0 0 0 GPRESSURE: 255100 0 0 0 0 0 0 0 0 0 PRESSAVG: 255100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255100 0 0 0 0 0 0 0 0 0 ENERGY: 255100 3911.0855 6703.5707 5424.0337 1233.1867 -40.4563 -1317.1810 0.0000 36628.0982 7147.5028 59689.8404 297.2060 52542.3376 59755.6579 298.5811 PRESSURE: 255200 0 0 0 0 0 0 0 0 0 GPRESSURE: 255200 0 0 0 0 0 0 0 0 0 PRESSAVG: 255200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255200 0 0 0 0 0 0 0 0 0 ENERGY: 255200 3944.3899 6628.1679 5389.3077 1238.1897 -40.5102 -1281.9055 0.0000 36635.4591 7247.2623 59760.3608 301.3542 52513.0985 59831.5711 297.8140 PRESSURE: 255300 0 0 0 0 0 0 0 0 0 GPRESSURE: 255300 0 0 0 0 0 0 0 0 0 PRESSAVG: 255300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255300 0 0 0 0 0 0 0 0 0 ENERGY: 255300 3944.8409 6631.1548 5405.9870 1237.7203 -40.6583 -1245.2679 0.0000 36656.4651 7156.0286 59746.2706 297.5605 52590.2420 59806.1155 300.0307 PRESSURE: 255400 0 0 0 0 0 0 0 0 0 GPRESSURE: 255400 0 0 0 0 0 0 0 0 0 PRESSAVG: 255400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255400 0 0 0 0 0 0 0 0 0 ENERGY: 255400 3934.2553 6638.5683 5369.6878 1255.2279 -41.8391 -1337.1239 0.0000 36667.3452 7293.2164 59779.3379 303.2650 52486.1215 59838.9793 300.0059 PRESSURE: 255500 0 0 0 0 0 0 0 0 0 GPRESSURE: 255500 0 0 0 0 0 0 0 0 0 PRESSAVG: 255500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255500 0 0 0 0 0 0 0 0 0 ENERGY: 255500 3916.9176 6594.8055 5391.2780 1239.3712 -42.4629 -1227.1917 0.0000 36623.9082 7279.4424 59776.0683 302.6923 52496.6259 59838.4748 300.5862 PRESSURE: 255600 0 0 0 0 0 0 0 0 0 GPRESSURE: 255600 0 0 0 0 0 0 0 0 0 PRESSAVG: 255600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255600 0 0 0 0 0 0 0 0 0 ENERGY: 255600 3858.1054 6656.3716 5430.0404 1252.9010 -42.0318 -1229.9299 0.0000 36609.8289 7179.9276 59715.2132 298.5543 52535.2855 59776.2397 299.4652 PRESSURE: 255700 0 0 0 0 0 0 0 0 0 GPRESSURE: 255700 0 0 0 0 0 0 0 0 0 PRESSAVG: 255700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255700 0 0 0 0 0 0 0 0 0 ENERGY: 255700 3924.5115 6673.9216 5399.1897 1214.5960 -43.0614 -1249.9379 0.0000 36642.8628 7131.4857 59693.5680 296.5400 52562.0822 59757.0266 298.8684 PRESSURE: 255800 0 0 0 0 0 0 0 0 0 GPRESSURE: 255800 0 0 0 0 0 0 0 0 0 PRESSAVG: 255800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255800 0 0 0 0 0 0 0 0 0 ENERGY: 255800 3828.9030 6679.1917 5408.7153 1222.6857 -41.9636 -1231.6011 0.0000 36627.3152 7106.5941 59599.8404 295.5049 52493.2463 59663.0289 297.4457 PRESSURE: 255900 0 0 0 0 0 0 0 0 0 GPRESSURE: 255900 0 0 0 0 0 0 0 0 0 PRESSAVG: 255900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255900 0 0 0 0 0 0 0 0 0 ENERGY: 255900 3960.1475 6597.2313 5355.5627 1257.2811 -42.3174 -1247.7166 0.0000 36633.4295 7109.7411 59623.3593 295.6358 52513.6182 59685.2920 297.3474 PRESSURE: 256000 0 0 0 0 0 0 0 0 0 GPRESSURE: 256000 0 0 0 0 0 0 0 0 0 PRESSAVG: 256000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256000 0 0 0 0 0 0 0 0 0 TIMING: 256000 CPU: 5218.39, 0.0203786/step Wall: 5240.58, 0.0204557/step, 1.39781 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 256000 3882.8374 6584.8164 5381.2609 1232.9725 -40.7697 -1257.7717 0.0000 36641.8486 7196.9874 59622.1819 299.2637 52425.1944 59690.3802 297.8902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 256000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 256000 WRITING COORDINATES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256100 0 0 0 0 0 0 0 0 0 GPRESSURE: 256100 0 0 0 0 0 0 0 0 0 PRESSAVG: 256100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256100 0 0 0 0 0 0 0 0 0 ENERGY: 256100 3911.3555 6634.4452 5430.3566 1246.0190 -41.5912 -1255.9807 0.0000 36620.1129 7131.3253 59676.0425 296.5333 52544.7173 59737.0393 297.2523 PRESSURE: 256200 0 0 0 0 0 0 0 0 0 GPRESSURE: 256200 0 0 0 0 0 0 0 0 0 PRESSAVG: 256200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256200 0 0 0 0 0 0 0 0 0 ENERGY: 256200 3886.1102 6550.0938 5423.2033 1231.4555 -42.1372 -1267.8903 0.0000 36635.1204 7185.5368 59601.4924 298.7875 52415.9556 59662.3852 297.5290 LDB: ============= START OF LOAD BALANCING ============== 5246.86 LDB: ============== END OF LOAD BALANCING =============== 5246.86 LDB: =============== DONE WITH MIGRATION ================ 5246.86 PRESSURE: 256300 0 0 0 0 0 0 0 0 0 GPRESSURE: 256300 0 0 0 0 0 0 0 0 0 PRESSAVG: 256300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256300 0 0 0 0 0 0 0 0 0 ENERGY: 256300 3889.4654 6540.5955 5459.1576 1256.5507 -42.3144 -1297.6201 0.0000 36637.3374 7213.5550 59656.7271 299.9526 52443.1721 59729.8455 297.1705 LDB: ============= START OF LOAD BALANCING ============== 5248.92 LDB: ============== END OF LOAD BALANCING =============== 5248.92 LDB: =============== DONE WITH MIGRATION ================ 5248.92 PRESSURE: 256400 0 0 0 0 0 0 0 0 0 GPRESSURE: 256400 0 0 0 0 0 0 0 0 0 PRESSAVG: 256400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256400 0 0 0 0 0 0 0 0 0 ENERGY: 256400 3912.2319 6655.7615 5413.1344 1210.3848 -42.2447 -1267.8543 0.0000 36622.5357 7126.1718 59630.1211 296.3190 52503.9492 59691.0098 297.3074 PRESSURE: 256500 0 0 0 0 0 0 0 0 0 GPRESSURE: 256500 0 0 0 0 0 0 0 0 0 PRESSAVG: 256500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256500 0 0 0 0 0 0 0 0 0 ENERGY: 256500 3921.4267 6569.8629 5399.8422 1238.6030 -42.1125 -1212.9019 0.0000 36621.8305 7171.3719 59667.9228 298.1985 52496.5509 59730.9977 297.7322 PRESSURE: 256600 0 0 0 0 0 0 0 0 0 GPRESSURE: 256600 0 0 0 0 0 0 0 0 0 PRESSAVG: 256600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256600 0 0 0 0 0 0 0 0 0 ENERGY: 256600 3913.1154 6596.9700 5435.2665 1281.9185 -40.8301 -1328.9210 0.0000 36645.0632 7247.5578 59750.1403 301.3665 52502.5825 59817.9663 298.8751 PRESSURE: 256700 0 0 0 0 0 0 0 0 0 GPRESSURE: 256700 0 0 0 0 0 0 0 0 0 PRESSAVG: 256700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256700 0 0 0 0 0 0 0 0 0 ENERGY: 256700 3978.5933 6652.4074 5402.6792 1196.4787 -43.1992 -1330.6649 0.0000 36664.1047 7203.6850 59724.0843 299.5422 52520.3993 59784.8687 298.6322 PRESSURE: 256800 0 0 0 0 0 0 0 0 0 GPRESSURE: 256800 0 0 0 0 0 0 0 0 0 PRESSAVG: 256800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256800 0 0 0 0 0 0 0 0 0 ENERGY: 256800 3885.5210 6688.2581 5427.7909 1277.5087 -41.1093 -1260.5660 0.0000 36633.1674 7117.8958 59728.4666 295.9749 52610.5708 59789.5508 298.6050 PRESSURE: 256900 0 0 0 0 0 0 0 0 0 GPRESSURE: 256900 0 0 0 0 0 0 0 0 0 PRESSAVG: 256900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256900 0 0 0 0 0 0 0 0 0 ENERGY: 256900 3850.4931 6707.4033 5441.6466 1244.9977 -41.9005 -1305.0866 0.0000 36634.8302 7175.2962 59707.6799 298.3617 52532.3838 59769.3854 297.2642 PRESSURE: 257000 0 0 0 0 0 0 0 0 0 GPRESSURE: 257000 0 0 0 0 0 0 0 0 0 PRESSAVG: 257000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257000 0 0 0 0 0 0 0 0 0 TIMING: 257000 CPU: 5238.82, 0.0204263/step Wall: 5261.08, 0.0205033/step, 1.39536 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 257000 3969.1835 6631.8384 5423.0241 1260.2059 -40.9233 -1292.2540 0.0000 36649.9854 7132.0857 59733.1456 296.5649 52601.0599 59797.8384 297.9997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 257000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 257000 WRITING COORDINATES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 257100 0 0 0 0 0 0 0 0 0 GPRESSURE: 257100 0 0 0 0 0 0 0 0 0 PRESSAVG: 257100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257100 0 0 0 0 0 0 0 0 0 ENERGY: 257100 3992.9095 6708.8214 5397.4691 1217.5257 -40.5297 -1335.1293 0.0000 36656.2552 7165.0106 59762.3325 297.9340 52597.3219 59823.2487 298.9151 PRESSURE: 257200 0 0 0 0 0 0 0 0 0 GPRESSURE: 257200 0 0 0 0 0 0 0 0 0 PRESSAVG: 257200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257200 0 0 0 0 0 0 0 0 0 ENERGY: 257200 3987.6717 6640.5859 5420.3585 1231.2923 -40.9744 -1308.1174 0.0000 36648.6456 7198.4198 59777.8822 299.3232 52579.4624 59840.0899 299.2305 PRESSURE: 257300 0 0 0 0 0 0 0 0 0 GPRESSURE: 257300 0 0 0 0 0 0 0 0 0 PRESSAVG: 257300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257300 0 0 0 0 0 0 0 0 0 ENERGY: 257300 3860.3968 6690.7368 5390.1243 1278.3227 -40.4899 -1268.4840 0.0000 36647.6044 7162.5096 59720.7207 297.8300 52558.2112 59782.4889 300.0675 PRESSURE: 257400 0 0 0 0 0 0 0 0 0 GPRESSURE: 257400 0 0 0 0 0 0 0 0 0 PRESSAVG: 257400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257400 0 0 0 0 0 0 0 0 0 ENERGY: 257400 3918.9952 6698.1934 5430.9823 1248.4929 -38.8776 -1362.7788 0.0000 36655.7950 7262.3162 59813.1187 301.9801 52550.8025 59879.1907 299.7725 PRESSURE: 257500 0 0 0 0 0 0 0 0 0 GPRESSURE: 257500 0 0 0 0 0 0 0 0 0 PRESSAVG: 257500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257500 0 0 0 0 0 0 0 0 0 ENERGY: 257500 3964.4212 6587.1222 5436.6934 1303.1578 -38.2045 -1329.1776 0.0000 36674.2471 7281.2850 59879.5445 302.7689 52598.2595 59943.2183 301.8735 PRESSURE: 257600 0 0 0 0 0 0 0 0 0 GPRESSURE: 257600 0 0 0 0 0 0 0 0 0 PRESSAVG: 257600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257600 0 0 0 0 0 0 0 0 0 ENERGY: 257600 3906.8889 6725.5582 5412.4018 1208.5202 -37.8624 -1302.9240 0.0000 36689.0885 7208.9280 59810.5992 299.7602 52601.6712 59873.7776 300.1104 PRESSURE: 257700 0 0 0 0 0 0 0 0 0 GPRESSURE: 257700 0 0 0 0 0 0 0 0 0 PRESSAVG: 257700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257700 0 0 0 0 0 0 0 0 0 ENERGY: 257700 3924.3287 6648.3546 5373.8994 1228.7526 -40.1326 -1242.8825 0.0000 36636.4876 7123.6259 59652.4337 296.2132 52528.8079 59713.4271 297.6925 PRESSURE: 257800 0 0 0 0 0 0 0 0 0 GPRESSURE: 257800 0 0 0 0 0 0 0 0 0 PRESSAVG: 257800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257800 0 0 0 0 0 0 0 0 0 ENERGY: 257800 3906.0652 6646.7251 5377.4054 1248.1935 -41.1220 -1264.2588 0.0000 36656.2249 7151.4240 59680.6573 297.3691 52529.2333 59737.9253 297.3142 PRESSURE: 257900 0 0 0 0 0 0 0 0 0 GPRESSURE: 257900 0 0 0 0 0 0 0 0 0 PRESSAVG: 257900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257900 0 0 0 0 0 0 0 0 0 ENERGY: 257900 3910.7363 6655.1889 5407.5975 1234.6555 -41.2758 -1329.4775 0.0000 36633.0672 7275.1476 59745.6397 302.5137 52470.4921 59809.7434 299.6868 PRESSURE: 258000 0 0 0 0 0 0 0 0 0 GPRESSURE: 258000 0 0 0 0 0 0 0 0 0 PRESSAVG: 258000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258000 0 0 0 0 0 0 0 0 0 TIMING: 258000 CPU: 5259.19, 0.0203756/step Wall: 5281.57, 0.0204841/step, 1.38837 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 258000 3914.7351 6641.8744 5455.9918 1245.0294 -41.4460 -1324.1372 0.0000 36635.2500 7122.5341 59649.8315 296.1678 52527.2974 59717.1608 299.1220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 258000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 258000 WRITING COORDINATES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 258100 0 0 0 0 0 0 0 0 0 GPRESSURE: 258100 0 0 0 0 0 0 0 0 0 PRESSAVG: 258100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258100 0 0 0 0 0 0 0 0 0 ENERGY: 258100 3908.6508 6633.4432 5431.9412 1253.1388 -40.5234 -1265.7070 0.0000 36630.6367 7143.2934 59694.8737 297.0310 52551.5803 59756.3123 297.5811 PRESSURE: 258200 0 0 0 0 0 0 0 0 0 GPRESSURE: 258200 0 0 0 0 0 0 0 0 0 PRESSAVG: 258200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258200 0 0 0 0 0 0 0 0 0 ENERGY: 258200 3892.3278 6625.4131 5374.9317 1258.7836 -40.6972 -1274.6603 0.0000 36653.1292 7145.2188 59634.4467 297.1110 52489.2279 59691.7647 298.0847 PRESSURE: 258300 0 0 0 0 0 0 0 0 0 GPRESSURE: 258300 0 0 0 0 0 0 0 0 0 PRESSAVG: 258300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258300 0 0 0 0 0 0 0 0 0 ENERGY: 258300 3953.5869 6708.6400 5439.2105 1250.2893 -39.9482 -1371.4681 0.0000 36640.0041 7109.9071 59690.2216 295.6427 52580.3145 59751.8787 297.9088 PRESSURE: 258400 0 0 0 0 0 0 0 0 0 GPRESSURE: 258400 0 0 0 0 0 0 0 0 0 PRESSAVG: 258400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258400 0 0 0 0 0 0 0 0 0 ENERGY: 258400 3922.0028 6602.8504 5396.3380 1297.1949 -39.9462 -1214.8542 0.0000 36639.9267 7146.0149 59749.5274 297.1441 52603.5124 59810.6249 298.8889 PRESSURE: 258500 0 0 0 0 0 0 0 0 0 GPRESSURE: 258500 0 0 0 0 0 0 0 0 0 PRESSAVG: 258500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258500 0 0 0 0 0 0 0 0 0 ENERGY: 258500 3817.0365 6719.2723 5427.2599 1273.7843 -40.2671 -1306.9939 0.0000 36636.7570 7221.6632 59748.5122 300.2897 52526.8490 59811.7819 299.7196 PRESSURE: 258600 0 0 0 0 0 0 0 0 0 GPRESSURE: 258600 0 0 0 0 0 0 0 0 0 PRESSAVG: 258600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258600 0 0 0 0 0 0 0 0 0 ENERGY: 258600 3953.2497 6716.6398 5365.3963 1232.4948 -40.6823 -1265.1722 0.0000 36634.0651 7202.2165 59798.2077 299.4811 52595.9913 59862.3631 300.3417 PRESSURE: 258700 0 0 0 0 0 0 0 0 0 GPRESSURE: 258700 0 0 0 0 0 0 0 0 0 PRESSAVG: 258700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258700 0 0 0 0 0 0 0 0 0 ENERGY: 258700 3946.8119 6603.8607 5445.1206 1271.0887 -41.1675 -1281.8047 0.0000 36638.9863 7207.2542 59790.1502 299.6906 52582.8961 59851.9678 299.7848 PRESSURE: 258800 0 0 0 0 0 0 0 0 0 GPRESSURE: 258800 0 0 0 0 0 0 0 0 0 PRESSAVG: 258800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258800 0 0 0 0 0 0 0 0 0 ENERGY: 258800 3921.5875 6530.0354 5415.5246 1290.1334 -40.2926 -1200.3371 0.0000 36650.3490 7159.1775 59726.1778 297.6915 52567.0003 59790.2108 298.8522 PRESSURE: 258900 0 0 0 0 0 0 0 0 0 GPRESSURE: 258900 0 0 0 0 0 0 0 0 0 PRESSAVG: 258900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258900 0 0 0 0 0 0 0 0 0 ENERGY: 258900 3819.3822 6658.8058 5405.5380 1270.6804 -40.9842 -1297.1503 0.0000 36663.7657 7200.9744 59681.0120 299.4294 52480.0376 59748.2188 298.1546 PRESSURE: 259000 0 0 0 0 0 0 0 0 0 GPRESSURE: 259000 0 0 0 0 0 0 0 0 0 PRESSAVG: 259000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259000 0 0 0 0 0 0 0 0 0 TIMING: 259000 CPU: 5279.59, 0.0203958/step Wall: 5302.05, 0.0204788/step, 1.38232 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 259000 3883.9247 6672.4360 5400.7586 1240.9724 -39.9995 -1264.2618 0.0000 36655.0269 7190.5171 59739.3744 298.9946 52548.8573 59801.5885 298.3651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 259000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 259000 WRITING COORDINATES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 259100 0 0 0 0 0 0 0 0 0 GPRESSURE: 259100 0 0 0 0 0 0 0 0 0 PRESSAVG: 259100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259100 0 0 0 0 0 0 0 0 0 ENERGY: 259100 3925.5216 6659.4103 5408.5478 1253.5954 -40.0842 -1291.2104 0.0000 36639.1067 7235.7220 59790.6092 300.8743 52554.8872 59856.2300 299.9185 PRESSURE: 259200 0 0 0 0 0 0 0 0 0 GPRESSURE: 259200 0 0 0 0 0 0 0 0 0 PRESSAVG: 259200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259200 0 0 0 0 0 0 0 0 0 ENERGY: 259200 3917.0591 6640.6224 5393.9383 1275.5425 -40.5896 -1320.2889 0.0000 36649.9815 7168.0417 59684.3069 298.0600 52516.2652 59753.3494 299.4377 PRESSURE: 259300 0 0 0 0 0 0 0 0 0 GPRESSURE: 259300 0 0 0 0 0 0 0 0 0 PRESSAVG: 259300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259300 0 0 0 0 0 0 0 0 0 ENERGY: 259300 3886.6212 6744.8177 5422.9864 1244.6832 -41.4261 -1306.9040 0.0000 36596.4344 7101.5827 59648.7955 295.2966 52547.2128 59713.3041 296.8563 PRESSURE: 259400 0 0 0 0 0 0 0 0 0 GPRESSURE: 259400 0 0 0 0 0 0 0 0 0 PRESSAVG: 259400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259400 0 0 0 0 0 0 0 0 0 ENERGY: 259400 3918.3507 6662.1778 5382.9855 1292.3288 -43.2424 -1264.5937 0.0000 36603.5984 7117.2798 59668.8850 295.9493 52551.6052 59732.5859 297.7652 PRESSURE: 259500 0 0 0 0 0 0 0 0 0 GPRESSURE: 259500 0 0 0 0 0 0 0 0 0 PRESSAVG: 259500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259500 0 0 0 0 0 0 0 0 0 ENERGY: 259500 3826.0785 6749.6663 5373.9956 1241.4465 -41.0672 -1245.7655 0.0000 36603.0804 7192.7048 59700.1394 299.0856 52507.4346 59758.7256 298.9159 PRESSURE: 259600 0 0 0 0 0 0 0 0 0 GPRESSURE: 259600 0 0 0 0 0 0 0 0 0 PRESSAVG: 259600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259600 0 0 0 0 0 0 0 0 0 ENERGY: 259600 3970.8545 6634.2157 5419.6483 1266.3011 -42.8917 -1308.9870 0.0000 36627.1403 7140.3311 59706.6122 296.9078 52566.2811 59767.9023 299.0218 PRESSURE: 259700 0 0 0 0 0 0 0 0 0 GPRESSURE: 259700 0 0 0 0 0 0 0 0 0 PRESSAVG: 259700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259700 0 0 0 0 0 0 0 0 0 ENERGY: 259700 3936.9929 6608.7060 5433.6352 1249.7651 -41.8938 -1256.8340 0.0000 36664.9993 7118.8249 59714.1957 296.0135 52595.3708 59774.0908 298.6002 PRESSURE: 259800 0 0 0 0 0 0 0 0 0 GPRESSURE: 259800 0 0 0 0 0 0 0 0 0 PRESSAVG: 259800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259800 0 0 0 0 0 0 0 0 0 ENERGY: 259800 3962.2597 6573.8895 5410.8068 1225.4508 -42.9369 -1275.9098 0.0000 36660.7216 7167.1693 59681.4510 298.0238 52514.2817 59741.4397 297.5808 PRESSURE: 259900 0 0 0 0 0 0 0 0 0 GPRESSURE: 259900 0 0 0 0 0 0 0 0 0 PRESSAVG: 259900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259900 0 0 0 0 0 0 0 0 0 ENERGY: 259900 3887.1899 6710.5644 5402.5425 1202.2516 -40.4578 -1314.6469 0.0000 36664.0845 7158.2972 59669.8254 297.6549 52511.5282 59736.4157 296.1374 PRESSURE: 260000 0 0 0 0 0 0 0 0 0 GPRESSURE: 260000 0 0 0 0 0 0 0 0 0 PRESSAVG: 260000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260000 0 0 0 0 0 0 0 0 0 TIMING: 260000 CPU: 5299.95, 0.0203582/step Wall: 5322.48, 0.0204374/step, 1.37385 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260000 3932.9610 6682.2901 5425.7330 1251.4537 -42.0493 -1256.4062 0.0000 36681.3724 7043.1888 59718.5436 292.8684 52675.3548 59779.0828 298.2042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 260100 0 0 0 0 0 0 0 0 0 GPRESSURE: 260100 0 0 0 0 0 0 0 0 0 PRESSAVG: 260100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260100 0 0 0 0 0 0 0 0 0 ENERGY: 260100 3920.7785 6695.1156 5429.8546 1209.7512 -42.8069 -1337.2332 0.0000 36660.3165 7145.5165 59681.2928 297.1234 52535.7763 59740.8767 297.7515 PRESSURE: 260200 0 0 0 0 0 0 0 0 0 GPRESSURE: 260200 0 0 0 0 0 0 0 0 0 PRESSAVG: 260200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260200 0 0 0 0 0 0 0 0 0 ENERGY: 260200 3926.9709 6701.3522 5368.5423 1240.1799 -42.4075 -1259.1284 0.0000 36669.6544 7167.7881 59772.9518 298.0495 52605.1637 59832.0530 298.1607 LDB: ============= START OF LOAD BALANCING ============== 5328.73 LDB: ============== END OF LOAD BALANCING =============== 5328.73 LDB: =============== DONE WITH MIGRATION ================ 5328.73 PRESSURE: 260300 0 0 0 0 0 0 0 0 0 GPRESSURE: 260300 0 0 0 0 0 0 0 0 0 PRESSAVG: 260300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260300 0 0 0 0 0 0 0 0 0 ENERGY: 260300 3844.5909 6672.0659 5392.6871 1250.4761 -41.8955 -1211.4082 0.0000 36641.7837 7207.3401 59755.6401 299.6941 52548.3000 59819.8666 300.4439 LDB: ============= START OF LOAD BALANCING ============== 5330.79 LDB: ============== END OF LOAD BALANCING =============== 5330.79 LDB: =============== DONE WITH MIGRATION ================ 5330.79 PRESSURE: 260400 0 0 0 0 0 0 0 0 0 GPRESSURE: 260400 0 0 0 0 0 0 0 0 0 PRESSAVG: 260400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260400 0 0 0 0 0 0 0 0 0 ENERGY: 260400 3871.4221 6668.6823 5413.5870 1238.3000 -42.8060 -1311.5783 0.0000 36646.6607 7163.1187 59647.3866 297.8553 52484.2678 59710.5719 297.8072 PRESSURE: 260500 0 0 0 0 0 0 0 0 0 GPRESSURE: 260500 0 0 0 0 0 0 0 0 0 PRESSAVG: 260500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260500 0 0 0 0 0 0 0 0 0 ENERGY: 260500 3890.8980 6555.6748 5419.3790 1258.1805 -40.3588 -1268.9874 0.0000 36645.8926 7283.0865 59743.7652 302.8438 52460.6787 59808.7376 297.8042 PRESSURE: 260600 0 0 0 0 0 0 0 0 0 GPRESSURE: 260600 0 0 0 0 0 0 0 0 0 PRESSAVG: 260600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260600 0 0 0 0 0 0 0 0 0 ENERGY: 260600 3906.4452 6683.9329 5426.5268 1257.5094 -40.8201 -1201.9666 0.0000 36622.2674 7125.4778 59779.3727 296.2902 52653.8949 59841.0768 299.5092 PRESSURE: 260700 0 0 0 0 0 0 0 0 0 GPRESSURE: 260700 0 0 0 0 0 0 0 0 0 PRESSAVG: 260700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260700 0 0 0 0 0 0 0 0 0 ENERGY: 260700 3833.8659 6766.0189 5436.0593 1281.4720 -40.2413 -1255.5015 0.0000 36616.3627 7212.0099 59850.0460 299.8883 52638.0361 59919.3634 300.9531 PRESSURE: 260800 0 0 0 0 0 0 0 0 0 GPRESSURE: 260800 0 0 0 0 0 0 0 0 0 PRESSAVG: 260800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260800 0 0 0 0 0 0 0 0 0 ENERGY: 260800 3885.4837 6639.4757 5463.1982 1252.3986 -43.4782 -1234.3440 0.0000 36644.0454 7181.7802 59788.5596 298.6313 52606.7794 59849.2841 301.0273 PRESSURE: 260900 0 0 0 0 0 0 0 0 0 GPRESSURE: 260900 0 0 0 0 0 0 0 0 0 PRESSAVG: 260900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260900 0 0 0 0 0 0 0 0 0 ENERGY: 260900 3877.3945 6623.4508 5401.4432 1263.2164 -42.3843 -1275.8924 0.0000 36656.6829 7199.9069 59703.8180 299.3851 52503.9110 59765.3339 299.8831 PRESSURE: 261000 0 0 0 0 0 0 0 0 0 GPRESSURE: 261000 0 0 0 0 0 0 0 0 0 PRESSAVG: 261000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261000 0 0 0 0 0 0 0 0 0 TIMING: 261000 CPU: 5320.31, 0.0203656/step Wall: 5342.93, 0.0204455/step, 1.36871 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 261000 3864.2905 6827.0124 5392.8621 1160.9313 -41.8367 -1353.3426 0.0000 36671.9568 7127.3364 59649.2103 296.3674 52521.8739 59711.4254 298.2029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 261000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 261000 WRITING COORDINATES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 261100 0 0 0 0 0 0 0 0 0 GPRESSURE: 261100 0 0 0 0 0 0 0 0 0 PRESSAVG: 261100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261100 0 0 0 0 0 0 0 0 0 ENERGY: 261100 3908.3950 6673.8864 5354.2475 1253.7216 -40.4181 -1227.5418 0.0000 36663.6487 7190.8995 59776.8387 299.0105 52585.9392 59838.5219 297.2493 PRESSURE: 261200 0 0 0 0 0 0 0 0 0 GPRESSURE: 261200 0 0 0 0 0 0 0 0 0 PRESSAVG: 261200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261200 0 0 0 0 0 0 0 0 0 ENERGY: 261200 4009.5296 6608.5810 5419.6674 1269.0190 -42.1531 -1327.9084 0.0000 36663.6769 7129.7592 59730.1716 296.4682 52600.4123 59794.9722 299.3637 PRESSURE: 261300 0 0 0 0 0 0 0 0 0 GPRESSURE: 261300 0 0 0 0 0 0 0 0 0 PRESSAVG: 261300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261300 0 0 0 0 0 0 0 0 0 ENERGY: 261300 3908.9601 6715.5362 5460.3159 1215.0456 -41.2222 -1318.8385 0.0000 36662.3465 7105.7175 59707.8611 295.4685 52602.1436 59774.4181 298.3665 PRESSURE: 261400 0 0 0 0 0 0 0 0 0 GPRESSURE: 261400 0 0 0 0 0 0 0 0 0 PRESSAVG: 261400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261400 0 0 0 0 0 0 0 0 0 ENERGY: 261400 3874.1333 6555.4066 5407.2019 1252.5269 -40.0481 -1205.5445 0.0000 36638.1773 7200.3235 59682.1768 299.4024 52481.8533 59743.6744 298.5974 PRESSURE: 261500 0 0 0 0 0 0 0 0 0 GPRESSURE: 261500 0 0 0 0 0 0 0 0 0 PRESSAVG: 261500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261500 0 0 0 0 0 0 0 0 0 ENERGY: 261500 3809.3063 6712.7794 5405.6886 1233.2494 -40.6075 -1253.8285 0.0000 36642.3819 7204.1309 59713.1004 299.5607 52508.9695 59779.5655 298.7818 PRESSURE: 261600 0 0 0 0 0 0 0 0 0 GPRESSURE: 261600 0 0 0 0 0 0 0 0 0 PRESSAVG: 261600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261600 0 0 0 0 0 0 0 0 0 ENERGY: 261600 3835.5964 6675.7389 5404.2078 1256.1582 -40.0234 -1299.7836 0.0000 36662.8303 7194.0092 59688.7338 299.1398 52494.7246 59752.2064 299.3265 PRESSURE: 261700 0 0 0 0 0 0 0 0 0 GPRESSURE: 261700 0 0 0 0 0 0 0 0 0 PRESSAVG: 261700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261700 0 0 0 0 0 0 0 0 0 ENERGY: 261700 3857.2412 6657.1049 5395.9276 1233.5812 -38.9980 -1293.0486 0.0000 36664.3362 7180.1417 59656.2862 298.5632 52476.1445 59722.0946 298.1166 PRESSURE: 261800 0 0 0 0 0 0 0 0 0 GPRESSURE: 261800 0 0 0 0 0 0 0 0 0 PRESSAVG: 261800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261800 0 0 0 0 0 0 0 0 0 ENERGY: 261800 3825.8305 6688.2025 5378.9846 1201.9424 -39.7808 -1291.0203 0.0000 36673.2133 7118.5830 59555.9551 296.0035 52437.3722 59612.7963 296.2395 PRESSURE: 261900 0 0 0 0 0 0 0 0 0 GPRESSURE: 261900 0 0 0 0 0 0 0 0 0 PRESSAVG: 261900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261900 0 0 0 0 0 0 0 0 0 ENERGY: 261900 3888.0955 6563.7046 5405.9054 1250.4543 -38.7317 -1259.6457 0.0000 36629.4802 7174.3582 59613.6209 298.3227 52439.2627 59671.4259 296.1318 PRESSURE: 262000 0 0 0 0 0 0 0 0 0 GPRESSURE: 262000 0 0 0 0 0 0 0 0 0 PRESSAVG: 262000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262000 0 0 0 0 0 0 0 0 0 TIMING: 262000 CPU: 5340.67, 0.0203569/step Wall: 5363.39, 0.0204593/step, 1.36396 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 262000 3907.3223 6560.9515 5410.9770 1252.3672 -39.6294 -1276.1635 0.0000 36649.8817 7144.4914 59610.1983 297.0808 52465.7069 59673.6604 296.3471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 262000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 262000 WRITING COORDINATES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 262100 0 0 0 0 0 0 0 0 0 GPRESSURE: 262100 0 0 0 0 0 0 0 0 0 PRESSAVG: 262100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262100 0 0 0 0 0 0 0 0 0 ENERGY: 262100 3925.0494 6635.4348 5378.4876 1280.6226 -40.4527 -1314.8879 0.0000 36649.9766 7134.9330 59649.1634 296.6833 52514.2304 59711.8361 297.3940 PRESSURE: 262200 0 0 0 0 0 0 0 0 0 GPRESSURE: 262200 0 0 0 0 0 0 0 0 0 PRESSAVG: 262200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262200 0 0 0 0 0 0 0 0 0 ENERGY: 262200 3901.7919 6581.8156 5419.9502 1242.8700 -41.5635 -1228.1737 0.0000 36644.0899 7161.2335 59682.0139 297.7769 52520.7804 59744.4089 297.9829 PRESSURE: 262300 0 0 0 0 0 0 0 0 0 GPRESSURE: 262300 0 0 0 0 0 0 0 0 0 PRESSAVG: 262300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262300 0 0 0 0 0 0 0 0 0 ENERGY: 262300 3872.6971 6597.8255 5390.1044 1228.6535 -39.1965 -1284.7235 0.0000 36682.8596 7162.8394 59611.0596 297.8437 52448.2201 59668.2867 297.8123 PRESSURE: 262400 0 0 0 0 0 0 0 0 0 GPRESSURE: 262400 0 0 0 0 0 0 0 0 0 PRESSAVG: 262400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262400 0 0 0 0 0 0 0 0 0 ENERGY: 262400 3904.3239 6605.8282 5348.4161 1230.9674 -40.3927 -1253.4127 0.0000 36678.9375 7174.5552 59649.2230 298.3309 52474.6678 59712.1905 297.0717 PRESSURE: 262500 0 0 0 0 0 0 0 0 0 GPRESSURE: 262500 0 0 0 0 0 0 0 0 0 PRESSAVG: 262500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262500 0 0 0 0 0 0 0 0 0 ENERGY: 262500 3939.1359 6638.8325 5364.2585 1256.7812 -41.1127 -1290.7448 0.0000 36665.3429 7147.8400 59680.3334 297.2200 52532.4934 59739.5177 298.4821 PRESSURE: 262600 0 0 0 0 0 0 0 0 0 GPRESSURE: 262600 0 0 0 0 0 0 0 0 0 PRESSAVG: 262600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262600 0 0 0 0 0 0 0 0 0 ENERGY: 262600 3851.3334 6656.3249 5361.2920 1263.9672 -40.3518 -1268.0997 0.0000 36671.7481 7250.6305 59746.8446 301.4942 52496.2141 59810.5525 299.7737 PRESSURE: 262700 0 0 0 0 0 0 0 0 0 GPRESSURE: 262700 0 0 0 0 0 0 0 0 0 PRESSAVG: 262700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262700 0 0 0 0 0 0 0 0 0 ENERGY: 262700 3854.6369 6739.9430 5388.6987 1215.0969 -41.8626 -1258.3144 0.0000 36671.3834 7244.0747 59813.6565 301.2216 52569.5817 59881.8749 300.8400 PRESSURE: 262800 0 0 0 0 0 0 0 0 0 GPRESSURE: 262800 0 0 0 0 0 0 0 0 0 PRESSAVG: 262800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262800 0 0 0 0 0 0 0 0 0 ENERGY: 262800 3870.1672 6672.0355 5382.7654 1202.8820 -40.6565 -1242.5621 0.0000 36670.2060 7227.7684 59742.6058 300.5436 52514.8374 59811.8527 301.0373 PRESSURE: 262900 0 0 0 0 0 0 0 0 0 GPRESSURE: 262900 0 0 0 0 0 0 0 0 0 PRESSAVG: 262900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262900 0 0 0 0 0 0 0 0 0 ENERGY: 262900 3881.0727 6678.6281 5365.7313 1221.2958 -40.2226 -1273.9361 0.0000 36686.8369 7219.1350 59738.5411 300.1846 52519.4061 59802.0749 298.4219 PRESSURE: 263000 0 0 0 0 0 0 0 0 0 GPRESSURE: 263000 0 0 0 0 0 0 0 0 0 PRESSAVG: 263000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263000 0 0 0 0 0 0 0 0 0 TIMING: 263000 CPU: 5361.02, 0.0203461/step Wall: 5383.81, 0.0204245/step, 1.35596 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 263000 3896.4862 6611.9815 5348.9590 1252.5101 -40.1691 -1189.2327 0.0000 36670.8841 7184.8479 59736.2671 298.7589 52551.4192 59801.6501 300.3536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 263000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 263000 WRITING COORDINATES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 263100 0 0 0 0 0 0 0 0 0 GPRESSURE: 263100 0 0 0 0 0 0 0 0 0 PRESSAVG: 263100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263100 0 0 0 0 0 0 0 0 0 ENERGY: 263100 3939.0172 6687.5246 5355.1569 1221.1271 -39.6868 -1282.3463 0.0000 36670.8731 7201.4324 59753.0981 299.4485 52551.6658 59811.8419 299.5677 PRESSURE: 263200 0 0 0 0 0 0 0 0 0 GPRESSURE: 263200 0 0 0 0 0 0 0 0 0 PRESSAVG: 263200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263200 0 0 0 0 0 0 0 0 0 ENERGY: 263200 3916.9863 6652.6341 5387.0659 1253.8221 -39.6026 -1296.6273 0.0000 36667.5839 7266.9418 59808.8042 302.1725 52541.8624 59868.6924 300.1870 PRESSURE: 263300 0 0 0 0 0 0 0 0 0 GPRESSURE: 263300 0 0 0 0 0 0 0 0 0 PRESSAVG: 263300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263300 0 0 0 0 0 0 0 0 0 ENERGY: 263300 3985.0937 6683.9086 5416.0982 1224.1806 -38.5201 -1325.8922 0.0000 36665.1715 7169.5731 59779.6135 298.1237 52610.0404 59838.1499 300.1721 PRESSURE: 263400 0 0 0 0 0 0 0 0 0 GPRESSURE: 263400 0 0 0 0 0 0 0 0 0 PRESSAVG: 263400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263400 0 0 0 0 0 0 0 0 0 ENERGY: 263400 3946.0951 6607.4425 5423.6396 1245.3763 -38.3411 -1271.9702 0.0000 36681.1089 7174.6727 59768.0237 298.3358 52593.3511 59834.8860 300.0592 PRESSURE: 263500 0 0 0 0 0 0 0 0 0 GPRESSURE: 263500 0 0 0 0 0 0 0 0 0 PRESSAVG: 263500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263500 0 0 0 0 0 0 0 0 0 ENERGY: 263500 3952.0885 6664.6640 5402.6478 1237.4298 -40.3461 -1314.1308 0.0000 36660.6763 7222.4718 59785.5013 300.3233 52563.0295 59848.2034 300.4759 PRESSURE: 263600 0 0 0 0 0 0 0 0 0 GPRESSURE: 263600 0 0 0 0 0 0 0 0 0 PRESSAVG: 263600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263600 0 0 0 0 0 0 0 0 0 ENERGY: 263600 3975.7081 6582.4744 5444.9798 1249.7924 -38.6650 -1297.3219 0.0000 36658.5344 7181.2622 59756.7644 298.6098 52575.5022 59822.8974 299.6334 PRESSURE: 263700 0 0 0 0 0 0 0 0 0 GPRESSURE: 263700 0 0 0 0 0 0 0 0 0 PRESSAVG: 263700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263700 0 0 0 0 0 0 0 0 0 ENERGY: 263700 3905.9986 6674.9650 5469.8356 1220.2246 -40.4579 -1287.1122 0.0000 36679.0664 7101.5956 59724.1158 295.2971 52622.5201 59783.2281 298.8195 PRESSURE: 263800 0 0 0 0 0 0 0 0 0 GPRESSURE: 263800 0 0 0 0 0 0 0 0 0 PRESSAVG: 263800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263800 0 0 0 0 0 0 0 0 0 ENERGY: 263800 3931.5238 6526.5591 5360.4713 1258.9134 -40.5779 -1215.9727 0.0000 36675.7973 7195.2257 59691.9400 299.1904 52496.7143 59756.4915 298.8015 PRESSURE: 263900 0 0 0 0 0 0 0 0 0 GPRESSURE: 263900 0 0 0 0 0 0 0 0 0 PRESSAVG: 263900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263900 0 0 0 0 0 0 0 0 0 ENERGY: 263900 3925.7335 6596.5175 5378.3662 1231.3252 -40.6756 -1300.7316 0.0000 36696.1545 7134.2567 59620.9464 296.6552 52486.6897 59685.2936 297.1848 PRESSURE: 264000 0 0 0 0 0 0 0 0 0 GPRESSURE: 264000 0 0 0 0 0 0 0 0 0 PRESSAVG: 264000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264000 0 0 0 0 0 0 0 0 0 TIMING: 264000 CPU: 5381.35, 0.0203331/step Wall: 5404.22, 0.0204104/step, 1.34935 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 264000 3944.3193 6585.6410 5449.9327 1216.7662 -40.7131 -1320.7945 0.0000 36682.6870 7182.3029 59700.1414 298.6531 52517.8385 59769.6147 297.0895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 264000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 264000 WRITING COORDINATES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 264100 0 0 0 0 0 0 0 0 0 GPRESSURE: 264100 0 0 0 0 0 0 0 0 0 PRESSAVG: 264100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264100 0 0 0 0 0 0 0 0 0 ENERGY: 264100 3859.2786 6657.3426 5410.4650 1238.1634 -39.1398 -1297.4110 0.0000 36657.3456 7118.2165 59604.2610 295.9882 52486.0445 59663.9006 297.6880 PRESSURE: 264200 0 0 0 0 0 0 0 0 0 GPRESSURE: 264200 0 0 0 0 0 0 0 0 0 PRESSAVG: 264200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264200 0 0 0 0 0 0 0 0 0 ENERGY: 264200 3955.7511 6609.4596 5374.9633 1257.6553 -40.1056 -1314.6311 0.0000 36645.7942 7143.8650 59632.7518 297.0547 52488.8869 59694.5050 296.9458 LDB: ============= START OF LOAD BALANCING ============== 5410.48 LDB: ============== END OF LOAD BALANCING =============== 5410.48 LDB: =============== DONE WITH MIGRATION ================ 5410.48 PRESSURE: 264300 0 0 0 0 0 0 0 0 0 GPRESSURE: 264300 0 0 0 0 0 0 0 0 0 PRESSAVG: 264300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264300 0 0 0 0 0 0 0 0 0 ENERGY: 264300 3892.6246 6706.1867 5405.6937 1249.9538 -40.1106 -1314.5190 0.0000 36628.0392 7154.7258 59682.5942 297.5063 52527.8684 59742.7809 297.0852 LDB: ============= START OF LOAD BALANCING ============== 5412.54 LDB: ============== END OF LOAD BALANCING =============== 5412.54 LDB: =============== DONE WITH MIGRATION ================ 5412.54 PRESSURE: 264400 0 0 0 0 0 0 0 0 0 GPRESSURE: 264400 0 0 0 0 0 0 0 0 0 PRESSAVG: 264400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264400 0 0 0 0 0 0 0 0 0 ENERGY: 264400 3954.1489 6594.7900 5409.4253 1262.3733 -37.8736 -1235.5759 0.0000 36651.3103 7127.0577 59725.6560 296.3559 52598.5983 59779.8049 298.4758 PRESSURE: 264500 0 0 0 0 0 0 0 0 0 GPRESSURE: 264500 0 0 0 0 0 0 0 0 0 PRESSAVG: 264500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264500 0 0 0 0 0 0 0 0 0 ENERGY: 264500 3936.7670 6540.1727 5398.7574 1265.0584 -40.3253 -1224.8071 0.0000 36678.1319 7237.3965 59791.1515 300.9439 52553.7550 59850.5339 299.0517 PRESSURE: 264600 0 0 0 0 0 0 0 0 0 GPRESSURE: 264600 0 0 0 0 0 0 0 0 0 PRESSAVG: 264600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264600 0 0 0 0 0 0 0 0 0 ENERGY: 264600 3995.2332 6643.8720 5442.7737 1229.3820 -40.5967 -1255.7939 0.0000 36640.7523 7125.9052 59781.5279 296.3079 52655.6227 59842.4896 299.1858 PRESSURE: 264700 0 0 0 0 0 0 0 0 0 GPRESSURE: 264700 0 0 0 0 0 0 0 0 0 PRESSAVG: 264700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264700 0 0 0 0 0 0 0 0 0 ENERGY: 264700 4041.7498 6668.6690 5434.2572 1280.7718 -40.0374 -1276.5745 0.0000 36652.4635 7132.6154 59893.9149 296.5870 52761.2995 59952.6651 302.0192 PRESSURE: 264800 0 0 0 0 0 0 0 0 0 GPRESSURE: 264800 0 0 0 0 0 0 0 0 0 PRESSAVG: 264800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264800 0 0 0 0 0 0 0 0 0 ENERGY: 264800 3978.8280 6656.9067 5421.9317 1226.7663 -40.6307 -1401.8560 0.0000 36656.6268 7235.2783 59733.8511 300.8559 52498.5728 59802.1099 300.3132 PRESSURE: 264900 0 0 0 0 0 0 0 0 0 GPRESSURE: 264900 0 0 0 0 0 0 0 0 0 PRESSAVG: 264900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264900 0 0 0 0 0 0 0 0 0 ENERGY: 264900 3927.1435 6695.0484 5448.6681 1242.3313 -42.6876 -1294.3590 0.0000 36651.9195 7128.9009 59756.9650 296.4325 52628.0641 59817.8462 299.4225 PRESSURE: 265000 0 0 0 0 0 0 0 0 0 GPRESSURE: 265000 0 0 0 0 0 0 0 0 0 PRESSAVG: 265000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265000 0 0 0 0 0 0 0 0 0 TIMING: 265000 CPU: 5401.71, 0.0203591/step Wall: 5424.67, 0.0204475/step, 1.34613 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 265000 3946.4736 6547.9917 5437.0185 1233.4465 -41.8656 -1291.4865 0.0000 36647.4169 7132.7720 59611.7671 296.5935 52478.9951 59680.7588 297.8080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265100 0 0 0 0 0 0 0 0 0 GPRESSURE: 265100 0 0 0 0 0 0 0 0 0 PRESSAVG: 265100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265100 0 0 0 0 0 0 0 0 0 ENERGY: 265100 3938.2319 6543.4141 5385.2235 1271.3720 -40.3307 -1299.4556 0.0000 36661.0044 7095.7439 59555.2035 295.0538 52459.4596 59618.5384 295.3191 PRESSURE: 265200 0 0 0 0 0 0 0 0 0 GPRESSURE: 265200 0 0 0 0 0 0 0 0 0 PRESSAVG: 265200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265200 0 0 0 0 0 0 0 0 0 ENERGY: 265200 3887.2143 6611.1578 5424.3440 1227.0440 -40.0295 -1312.0035 0.0000 36661.7477 7199.1548 59658.6295 299.3538 52459.4747 59723.9985 296.3539 PRESSURE: 265300 0 0 0 0 0 0 0 0 0 GPRESSURE: 265300 0 0 0 0 0 0 0 0 0 PRESSAVG: 265300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265300 0 0 0 0 0 0 0 0 0 ENERGY: 265300 3863.6855 6626.9685 5457.7901 1255.8641 -41.3749 -1246.8775 0.0000 36673.7216 7199.9809 59789.7584 299.3881 52589.7775 59856.1020 297.5476 PRESSURE: 265400 0 0 0 0 0 0 0 0 0 GPRESSURE: 265400 0 0 0 0 0 0 0 0 0 PRESSAVG: 265400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265400 0 0 0 0 0 0 0 0 0 ENERGY: 265400 3985.2603 6627.9381 5369.4158 1219.7156 -40.1853 -1262.2413 0.0000 36685.9975 7194.1745 59780.0752 299.1467 52585.9006 59846.9892 299.9477 PRESSURE: 265500 0 0 0 0 0 0 0 0 0 GPRESSURE: 265500 0 0 0 0 0 0 0 0 0 PRESSAVG: 265500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265500 0 0 0 0 0 0 0 0 0 ENERGY: 265500 3865.1941 6550.6316 5442.9534 1243.7111 -36.4778 -1241.9727 0.0000 36673.9099 7186.4695 59684.4191 298.8263 52497.9496 59746.0017 298.2069 PRESSURE: 265600 0 0 0 0 0 0 0 0 0 GPRESSURE: 265600 0 0 0 0 0 0 0 0 0 PRESSAVG: 265600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265600 0 0 0 0 0 0 0 0 0 ENERGY: 265600 3949.9343 6654.5065 5416.1151 1232.3472 -38.3061 -1368.0758 0.0000 36689.5862 7104.0638 59640.1712 295.3997 52536.1074 59702.2291 298.1211 PRESSURE: 265700 0 0 0 0 0 0 0 0 0 GPRESSURE: 265700 0 0 0 0 0 0 0 0 0 PRESSAVG: 265700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265700 0 0 0 0 0 0 0 0 0 ENERGY: 265700 3886.5865 6610.4105 5350.9198 1203.8603 -38.4805 -1236.1451 0.0000 36658.0235 7189.9683 59625.1434 298.9718 52435.1751 59685.9661 297.2456 PRESSURE: 265800 0 0 0 0 0 0 0 0 0 GPRESSURE: 265800 0 0 0 0 0 0 0 0 0 PRESSAVG: 265800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265800 0 0 0 0 0 0 0 0 0 ENERGY: 265800 3921.4810 6589.4085 5404.9183 1239.4319 -39.6431 -1282.3265 0.0000 36675.0807 7089.6560 59598.0067 294.8006 52508.3507 59659.7924 297.1979 PRESSURE: 265900 0 0 0 0 0 0 0 0 0 GPRESSURE: 265900 0 0 0 0 0 0 0 0 0 PRESSAVG: 265900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265900 0 0 0 0 0 0 0 0 0 ENERGY: 265900 3863.3770 6565.9960 5418.3068 1284.0315 -37.5133 -1279.3423 0.0000 36664.4651 7167.9198 59647.2406 298.0550 52479.3208 59707.7929 297.7047 PRESSURE: 266000 0 0 0 0 0 0 0 0 0 GPRESSURE: 266000 0 0 0 0 0 0 0 0 0 PRESSAVG: 266000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266000 0 0 0 0 0 0 0 0 0 TIMING: 266000 CPU: 5422.04, 0.0203361/step Wall: 5445.1, 0.0204261/step, 1.33904 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 266000 3811.6663 6668.6232 5399.3520 1208.5842 -37.2574 -1288.0455 0.0000 36663.6721 7182.1695 59608.7644 298.6475 52426.5950 59677.8005 296.6140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 266000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 266000 WRITING COORDINATES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 266100 0 0 0 0 0 0 0 0 0 GPRESSURE: 266100 0 0 0 0 0 0 0 0 0 PRESSAVG: 266100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266100 0 0 0 0 0 0 0 0 0 ENERGY: 266100 3838.4696 6723.4837 5377.7011 1215.1872 -39.7477 -1325.0622 0.0000 36675.7253 7180.5673 59646.3243 298.5809 52465.7570 59709.9400 297.2295 PRESSURE: 266200 0 0 0 0 0 0 0 0 0 GPRESSURE: 266200 0 0 0 0 0 0 0 0 0 PRESSAVG: 266200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266200 0 0 0 0 0 0 0 0 0 ENERGY: 266200 3927.3592 6601.1274 5389.3634 1226.4779 -41.0313 -1299.2213 0.0000 36677.0929 7175.3764 59656.5446 298.3650 52481.1682 59718.2157 297.0539 PRESSURE: 266300 0 0 0 0 0 0 0 0 0 GPRESSURE: 266300 0 0 0 0 0 0 0 0 0 PRESSAVG: 266300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266300 0 0 0 0 0 0 0 0 0 ENERGY: 266300 3916.5801 6530.7762 5424.6456 1254.8451 -39.7496 -1239.0966 0.0000 36676.9329 7199.1208 59724.0544 299.3524 52524.9336 59785.3119 297.8904 PRESSURE: 266400 0 0 0 0 0 0 0 0 0 GPRESSURE: 266400 0 0 0 0 0 0 0 0 0 PRESSAVG: 266400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266400 0 0 0 0 0 0 0 0 0 ENERGY: 266400 3912.3036 6590.2635 5431.7549 1232.9500 -38.6663 -1284.2221 0.0000 36709.9749 7164.5613 59718.9198 297.9153 52554.3585 59780.3072 298.1106 PRESSURE: 266500 0 0 0 0 0 0 0 0 0 GPRESSURE: 266500 0 0 0 0 0 0 0 0 0 PRESSAVG: 266500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266500 0 0 0 0 0 0 0 0 0 ENERGY: 266500 3928.6247 6716.7191 5365.5512 1212.4197 -39.6820 -1291.8046 0.0000 36691.1164 7174.3114 59757.2558 298.3207 52582.9444 59823.0939 298.9050 PRESSURE: 266600 0 0 0 0 0 0 0 0 0 GPRESSURE: 266600 0 0 0 0 0 0 0 0 0 PRESSAVG: 266600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266600 0 0 0 0 0 0 0 0 0 ENERGY: 266600 3979.5455 6585.7106 5384.0786 1206.2442 -38.8758 -1292.7498 0.0000 36692.2429 7255.3694 59771.5656 301.6913 52516.1962 59830.4541 300.0895 PRESSURE: 266700 0 0 0 0 0 0 0 0 0 GPRESSURE: 266700 0 0 0 0 0 0 0 0 0 PRESSAVG: 266700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266700 0 0 0 0 0 0 0 0 0 ENERGY: 266700 3995.9936 6578.4992 5385.6978 1241.6211 -39.0909 -1313.3540 0.0000 36681.7989 7247.9149 59779.0806 301.3813 52531.1657 59841.0619 300.7981 PRESSURE: 266800 0 0 0 0 0 0 0 0 0 GPRESSURE: 266800 0 0 0 0 0 0 0 0 0 PRESSAVG: 266800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266800 0 0 0 0 0 0 0 0 0 ENERGY: 266800 3928.0712 6647.7664 5425.6471 1216.1797 -36.8982 -1270.6381 0.0000 36659.9662 7175.5388 59745.6331 298.3718 52570.0943 59807.2462 299.2147 PRESSURE: 266900 0 0 0 0 0 0 0 0 0 GPRESSURE: 266900 0 0 0 0 0 0 0 0 0 PRESSAVG: 266900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266900 0 0 0 0 0 0 0 0 0 ENERGY: 266900 3943.1063 6680.7810 5348.8154 1247.8868 -38.6728 -1263.2698 0.0000 36660.5018 7131.3784 59710.5273 296.5355 52579.1489 59766.5560 298.0204 PRESSURE: 267000 0 0 0 0 0 0 0 0 0 GPRESSURE: 267000 0 0 0 0 0 0 0 0 0 PRESSAVG: 267000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267000 0 0 0 0 0 0 0 0 0 TIMING: 267000 CPU: 5442.4, 0.0203529/step Wall: 5465.53, 0.0204304/step, 1.33365 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 267000 3959.4137 6685.4738 5395.6872 1228.4580 -40.4662 -1254.4513 0.0000 36674.9926 7122.5054 59771.6132 296.1666 52649.1078 59831.5379 299.2929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 267000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 267000 WRITING COORDINATES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 267100 0 0 0 0 0 0 0 0 0 GPRESSURE: 267100 0 0 0 0 0 0 0 0 0 PRESSAVG: 267100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267100 0 0 0 0 0 0 0 0 0 ENERGY: 267100 3958.8657 6629.3750 5410.4586 1247.8748 -42.5203 -1323.7063 0.0000 36662.6502 7263.3077 59806.3053 302.0214 52542.9976 59866.4687 299.3873 PRESSURE: 267200 0 0 0 0 0 0 0 0 0 GPRESSURE: 267200 0 0 0 0 0 0 0 0 0 PRESSAVG: 267200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267200 0 0 0 0 0 0 0 0 0 ENERGY: 267200 3898.6121 6799.8795 5341.7757 1213.5671 -41.7851 -1284.9829 0.0000 36648.6954 7204.3133 59780.0752 299.5683 52575.7619 59847.4179 299.5531 PRESSURE: 267300 0 0 0 0 0 0 0 0 0 GPRESSURE: 267300 0 0 0 0 0 0 0 0 0 PRESSAVG: 267300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267300 0 0 0 0 0 0 0 0 0 ENERGY: 267300 3932.6455 6651.6414 5389.3311 1236.1845 -42.0575 -1197.0602 0.0000 36627.7392 7193.1292 59791.5532 299.1032 52598.4239 59853.8540 300.9176 PRESSURE: 267400 0 0 0 0 0 0 0 0 0 GPRESSURE: 267400 0 0 0 0 0 0 0 0 0 PRESSAVG: 267400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267400 0 0 0 0 0 0 0 0 0 ENERGY: 267400 3940.1370 6675.3840 5386.7646 1268.6828 -41.3640 -1268.7275 0.0000 36636.1443 7198.2314 59795.2526 299.3154 52597.0212 59850.9039 300.4654 PRESSURE: 267500 0 0 0 0 0 0 0 0 0 GPRESSURE: 267500 0 0 0 0 0 0 0 0 0 PRESSAVG: 267500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267500 0 0 0 0 0 0 0 0 0 ENERGY: 267500 3841.3118 6783.4992 5384.1842 1233.6089 -40.8445 -1221.5224 0.0000 36635.9676 7193.5858 59809.7907 299.1222 52616.2048 59866.7723 301.4811 PRESSURE: 267600 0 0 0 0 0 0 0 0 0 GPRESSURE: 267600 0 0 0 0 0 0 0 0 0 PRESSAVG: 267600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267600 0 0 0 0 0 0 0 0 0 ENERGY: 267600 3830.1074 6671.5573 5367.5352 1280.8227 -41.7480 -1201.3889 0.0000 36618.7228 7157.5183 59683.1267 297.6225 52525.6085 59750.3736 299.6101 PRESSURE: 267700 0 0 0 0 0 0 0 0 0 GPRESSURE: 267700 0 0 0 0 0 0 0 0 0 PRESSAVG: 267700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267700 0 0 0 0 0 0 0 0 0 ENERGY: 267700 3902.3034 6652.7493 5358.1603 1245.8398 -40.5639 -1348.6203 0.0000 36660.6569 7272.5059 59703.0314 302.4039 52430.5254 59766.4480 299.4090 PRESSURE: 267800 0 0 0 0 0 0 0 0 0 GPRESSURE: 267800 0 0 0 0 0 0 0 0 0 PRESSAVG: 267800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267800 0 0 0 0 0 0 0 0 0 ENERGY: 267800 3963.2251 6654.2208 5361.6139 1235.1360 -41.1063 -1228.8145 0.0000 36652.7578 7083.8971 59680.9299 294.5612 52597.0328 59744.6589 297.9366 PRESSURE: 267900 0 0 0 0 0 0 0 0 0 GPRESSURE: 267900 0 0 0 0 0 0 0 0 0 PRESSAVG: 267900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267900 0 0 0 0 0 0 0 0 0 ENERGY: 267900 3937.6633 6543.4247 5386.0931 1295.8755 -40.3234 -1249.4358 0.0000 36685.5407 7123.1993 59682.0374 296.1954 52558.8381 59744.2268 298.0094 PRESSURE: 268000 0 0 0 0 0 0 0 0 0 GPRESSURE: 268000 0 0 0 0 0 0 0 0 0 PRESSAVG: 268000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268000 0 0 0 0 0 0 0 0 0 TIMING: 268000 CPU: 5462.77, 0.0203748/step Wall: 5485.98, 0.0204522/step, 1.32939 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 268000 3864.4707 6710.8905 5358.7214 1264.7834 -41.0545 -1321.8756 0.0000 36683.3099 7176.7858 59696.0316 298.4236 52519.2458 59761.4682 297.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 268000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 268000 WRITING COORDINATES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 268100 0 0 0 0 0 0 0 0 0 GPRESSURE: 268100 0 0 0 0 0 0 0 0 0 PRESSAVG: 268100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268100 0 0 0 0 0 0 0 0 0 ENERGY: 268100 3832.0377 6699.3426 5423.9530 1255.7756 -40.3907 -1271.8216 0.0000 36640.8244 7166.5142 59706.2353 297.9965 52539.7211 59768.6802 298.1092 PRESSURE: 268200 0 0 0 0 0 0 0 0 0 GPRESSURE: 268200 0 0 0 0 0 0 0 0 0 PRESSAVG: 268200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268200 0 0 0 0 0 0 0 0 0 ENERGY: 268200 3858.0957 6708.7318 5366.6739 1228.8511 -40.4889 -1200.5748 0.0000 36639.8876 7228.5674 59789.7439 300.5768 52561.1764 59848.4461 300.7988 LDB: ============= START OF LOAD BALANCING ============== 5492.25 LDB: ============== END OF LOAD BALANCING =============== 5492.25 LDB: =============== DONE WITH MIGRATION ================ 5492.25 PRESSURE: 268300 0 0 0 0 0 0 0 0 0 GPRESSURE: 268300 0 0 0 0 0 0 0 0 0 PRESSAVG: 268300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268300 0 0 0 0 0 0 0 0 0 ENERGY: 268300 3895.1040 6675.0090 5377.9011 1246.4164 -41.1559 -1274.2806 0.0000 36657.1797 7178.4689 59714.6427 298.4936 52536.1738 59772.6931 299.1153 LDB: ============= START OF LOAD BALANCING ============== 5494.3 LDB: ============== END OF LOAD BALANCING =============== 5494.3 LDB: =============== DONE WITH MIGRATION ================ 5494.3 PRESSURE: 268400 0 0 0 0 0 0 0 0 0 GPRESSURE: 268400 0 0 0 0 0 0 0 0 0 PRESSAVG: 268400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268400 0 0 0 0 0 0 0 0 0 ENERGY: 268400 3871.9706 6610.0838 5423.6074 1262.5856 -40.1841 -1298.4279 0.0000 36664.5485 7183.8593 59678.0432 298.7178 52494.1839 59740.7398 298.4989 PRESSURE: 268500 0 0 0 0 0 0 0 0 0 GPRESSURE: 268500 0 0 0 0 0 0 0 0 0 PRESSAVG: 268500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268500 0 0 0 0 0 0 0 0 0 ENERGY: 268500 3819.5795 6742.6053 5369.3585 1220.1759 -39.5226 -1236.4017 0.0000 36638.5458 7161.3162 59675.6569 297.7804 52514.3406 59738.0084 297.4556 PRESSURE: 268600 0 0 0 0 0 0 0 0 0 GPRESSURE: 268600 0 0 0 0 0 0 0 0 0 PRESSAVG: 268600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268600 0 0 0 0 0 0 0 0 0 ENERGY: 268600 3868.9124 6588.7326 5408.7442 1204.0774 -39.7259 -1195.2494 0.0000 36650.7861 7243.6226 59729.9000 301.2028 52486.2774 59790.6743 297.5212 PRESSURE: 268700 0 0 0 0 0 0 0 0 0 GPRESSURE: 268700 0 0 0 0 0 0 0 0 0 PRESSAVG: 268700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268700 0 0 0 0 0 0 0 0 0 ENERGY: 268700 3849.2590 6674.7864 5440.3565 1227.8166 -42.0694 -1246.2418 0.0000 36642.1197 7166.1838 59712.2107 297.9828 52546.0270 59772.9421 297.5353 PRESSURE: 268800 0 0 0 0 0 0 0 0 0 GPRESSURE: 268800 0 0 0 0 0 0 0 0 0 PRESSAVG: 268800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268800 0 0 0 0 0 0 0 0 0 ENERGY: 268800 3947.0970 6669.6057 5413.4571 1215.7189 -41.4799 -1261.9703 0.0000 36646.4644 7110.2495 59699.1424 295.6569 52588.8929 59758.2931 297.3576 PRESSURE: 268900 0 0 0 0 0 0 0 0 0 GPRESSURE: 268900 0 0 0 0 0 0 0 0 0 PRESSAVG: 268900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268900 0 0 0 0 0 0 0 0 0 ENERGY: 268900 3903.8980 6614.4129 5420.7329 1274.8133 -43.4068 -1235.8461 0.0000 36627.1021 7191.8927 59753.5990 299.0518 52561.7063 59818.3214 300.2810 PRESSURE: 269000 0 0 0 0 0 0 0 0 0 GPRESSURE: 269000 0 0 0 0 0 0 0 0 0 PRESSAVG: 269000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269000 0 0 0 0 0 0 0 0 0 TIMING: 269000 CPU: 5483.15, 0.0203801/step Wall: 5506.46, 0.0204841/step, 1.32578 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 269000 3891.8326 6676.0828 5406.1671 1206.1410 -42.9240 -1329.2775 0.0000 36670.1129 7233.8747 59712.0095 300.7975 52478.1348 59772.4476 299.9229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 269000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 269000 WRITING COORDINATES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 269100 0 0 0 0 0 0 0 0 0 GPRESSURE: 269100 0 0 0 0 0 0 0 0 0 PRESSAVG: 269100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269100 0 0 0 0 0 0 0 0 0 ENERGY: 269100 3838.7465 6672.6690 5388.3265 1277.1883 -41.2901 -1230.5739 0.0000 36621.6418 7209.7303 59736.4385 299.7935 52526.7082 59808.6365 298.4610 PRESSURE: 269200 0 0 0 0 0 0 0 0 0 GPRESSURE: 269200 0 0 0 0 0 0 0 0 0 PRESSAVG: 269200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269200 0 0 0 0 0 0 0 0 0 ENERGY: 269200 3906.2056 6774.9306 5377.1722 1199.8072 -42.1355 -1290.8700 0.0000 36629.7227 7204.4123 59759.2452 299.5724 52554.8329 59824.1573 299.3977 PRESSURE: 269300 0 0 0 0 0 0 0 0 0 GPRESSURE: 269300 0 0 0 0 0 0 0 0 0 PRESSAVG: 269300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269300 0 0 0 0 0 0 0 0 0 ENERGY: 269300 3874.0805 6744.8129 5385.0962 1227.4727 -41.5153 -1294.6673 0.0000 36644.5736 7250.0870 59789.9403 301.4716 52539.8533 59863.5963 300.2797 PRESSURE: 269400 0 0 0 0 0 0 0 0 0 GPRESSURE: 269400 0 0 0 0 0 0 0 0 0 PRESSAVG: 269400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269400 0 0 0 0 0 0 0 0 0 ENERGY: 269400 3944.8591 6694.2326 5349.7327 1224.8459 -42.3262 -1247.5324 0.0000 36664.8279 7262.8359 59851.4754 302.0018 52588.6395 59916.7759 300.9822 PRESSURE: 269500 0 0 0 0 0 0 0 0 0 GPRESSURE: 269500 0 0 0 0 0 0 0 0 0 PRESSAVG: 269500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269500 0 0 0 0 0 0 0 0 0 ENERGY: 269500 3836.5807 6708.8791 5350.3146 1230.5704 -41.3794 -1247.4907 0.0000 36665.6971 7327.8948 59831.0668 304.7070 52503.1719 59895.4862 301.8629 PRESSURE: 269600 0 0 0 0 0 0 0 0 0 GPRESSURE: 269600 0 0 0 0 0 0 0 0 0 PRESSAVG: 269600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269600 0 0 0 0 0 0 0 0 0 ENERGY: 269600 3896.7100 6720.3930 5394.6279 1236.6462 -40.4781 -1271.5956 0.0000 36659.2547 7235.7117 59831.2697 300.8739 52595.5580 59899.1177 301.5846 PRESSURE: 269700 0 0 0 0 0 0 0 0 0 GPRESSURE: 269700 0 0 0 0 0 0 0 0 0 PRESSAVG: 269700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269700 0 0 0 0 0 0 0 0 0 ENERGY: 269700 3969.7061 6651.6638 5416.5530 1216.5113 -42.5607 -1241.0145 0.0000 36631.0904 7207.1046 59809.0541 299.6844 52601.9494 59872.3551 302.2288 PRESSURE: 269800 0 0 0 0 0 0 0 0 0 GPRESSURE: 269800 0 0 0 0 0 0 0 0 0 PRESSAVG: 269800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269800 0 0 0 0 0 0 0 0 0 ENERGY: 269800 3907.6115 6725.9399 5406.1169 1233.7470 -42.5323 -1300.6653 0.0000 36622.1072 7128.4537 59680.7785 296.4139 52552.3248 59750.3021 299.5022 PRESSURE: 269900 0 0 0 0 0 0 0 0 0 GPRESSURE: 269900 0 0 0 0 0 0 0 0 0 PRESSAVG: 269900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269900 0 0 0 0 0 0 0 0 0 ENERGY: 269900 3998.1417 6611.6703 5393.3140 1277.2465 -42.1944 -1216.4856 0.0000 36620.3992 7038.7909 59680.8826 292.6856 52642.0917 59739.1173 297.9764 PRESSURE: 270000 0 0 0 0 0 0 0 0 0 GPRESSURE: 270000 0 0 0 0 0 0 0 0 0 PRESSAVG: 270000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270000 0 0 0 0 0 0 0 0 0 TIMING: 270000 CPU: 5503.55, 0.0204018/step Wall: 5526.94, 0.0204781/step, 1.3197 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270000 3865.2884 6689.0374 5409.4309 1218.9214 -43.9830 -1232.0152 0.0000 36623.9324 7264.9962 59795.6085 302.0916 52530.6124 59859.2300 299.4369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 270100 0 0 0 0 0 0 0 0 0 GPRESSURE: 270100 0 0 0 0 0 0 0 0 0 PRESSAVG: 270100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270100 0 0 0 0 0 0 0 0 0 ENERGY: 270100 3871.1203 6556.5702 5444.6308 1261.0925 -42.9161 -1273.5257 0.0000 36633.0107 7277.0140 59726.9968 302.5913 52449.9828 59789.7404 299.6843 PRESSURE: 270200 0 0 0 0 0 0 0 0 0 GPRESSURE: 270200 0 0 0 0 0 0 0 0 0 PRESSAVG: 270200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270200 0 0 0 0 0 0 0 0 0 ENERGY: 270200 3852.5793 6772.5290 5394.0572 1200.4399 -42.8469 -1311.3661 0.0000 36669.3645 7157.5844 59692.3412 297.6252 52534.7568 59755.4645 298.7862 PRESSURE: 270300 0 0 0 0 0 0 0 0 0 GPRESSURE: 270300 0 0 0 0 0 0 0 0 0 PRESSAVG: 270300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270300 0 0 0 0 0 0 0 0 0 ENERGY: 270300 3790.4833 6639.8601 5406.8568 1221.4624 -40.5120 -1192.0201 0.0000 36644.0811 7195.4515 59665.6631 299.1998 52470.2116 59730.9226 298.0062 PRESSURE: 270400 0 0 0 0 0 0 0 0 0 GPRESSURE: 270400 0 0 0 0 0 0 0 0 0 PRESSAVG: 270400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270400 0 0 0 0 0 0 0 0 0 ENERGY: 270400 3850.8430 6732.6850 5404.8470 1199.5749 -42.5440 -1332.5568 0.0000 36655.0026 7246.5333 59714.3849 301.3239 52467.8516 59776.4957 298.8888 PRESSURE: 270500 0 0 0 0 0 0 0 0 0 GPRESSURE: 270500 0 0 0 0 0 0 0 0 0 PRESSAVG: 270500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270500 0 0 0 0 0 0 0 0 0 ENERGY: 270500 3917.3424 6646.4530 5389.8205 1244.8187 -40.7451 -1343.4634 0.0000 36652.0669 7224.0683 59690.3613 300.3897 52466.2929 59749.8489 299.0940 PRESSURE: 270600 0 0 0 0 0 0 0 0 0 GPRESSURE: 270600 0 0 0 0 0 0 0 0 0 PRESSAVG: 270600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270600 0 0 0 0 0 0 0 0 0 ENERGY: 270600 3906.8691 6690.3223 5376.7623 1243.6562 -42.8003 -1296.6171 0.0000 36691.6941 7127.5988 59697.4854 296.3784 52569.8866 59753.9842 298.7106 PRESSURE: 270700 0 0 0 0 0 0 0 0 0 GPRESSURE: 270700 0 0 0 0 0 0 0 0 0 PRESSAVG: 270700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270700 0 0 0 0 0 0 0 0 0 ENERGY: 270700 3926.7462 6587.1607 5394.1127 1249.4902 -43.1320 -1268.1195 0.0000 36707.8734 7162.8872 59717.0189 297.8457 52554.1317 59777.9365 298.8166 PRESSURE: 270800 0 0 0 0 0 0 0 0 0 GPRESSURE: 270800 0 0 0 0 0 0 0 0 0 PRESSAVG: 270800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270800 0 0 0 0 0 0 0 0 0 ENERGY: 270800 3835.4346 6568.5058 5413.1784 1250.2399 -42.1508 -1192.4286 0.0000 36691.1532 7249.8863 59773.8188 301.4633 52523.9325 59830.2274 299.2721 PRESSURE: 270900 0 0 0 0 0 0 0 0 0 GPRESSURE: 270900 0 0 0 0 0 0 0 0 0 PRESSAVG: 270900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270900 0 0 0 0 0 0 0 0 0 ENERGY: 270900 3866.9328 6777.3909 5362.5800 1246.5860 -42.0167 -1311.2385 0.0000 36653.0810 7235.9856 59789.3011 300.8853 52553.3155 59857.5235 300.7944 PRESSURE: 271000 0 0 0 0 0 0 0 0 0 GPRESSURE: 271000 0 0 0 0 0 0 0 0 0 PRESSAVG: 271000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271000 0 0 0 0 0 0 0 0 0 TIMING: 271000 CPU: 5523.96, 0.0204101/step Wall: 5547.43, 0.0204874/step, 1.31461 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 271000 3906.7668 6663.9179 5364.5708 1233.6440 -41.6578 -1224.2357 0.0000 36629.0660 7161.0820 59693.1541 297.7706 52532.0721 59750.0176 299.8613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 271000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 271000 WRITING COORDINATES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271100 0 0 0 0 0 0 0 0 0 GPRESSURE: 271100 0 0 0 0 0 0 0 0 0 PRESSAVG: 271100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271100 0 0 0 0 0 0 0 0 0 ENERGY: 271100 3868.2470 6665.4753 5407.0347 1229.4309 -40.8945 -1265.4648 0.0000 36641.8714 7143.5135 59649.2136 297.0401 52505.7000 59714.7232 298.4203 PRESSURE: 271200 0 0 0 0 0 0 0 0 0 GPRESSURE: 271200 0 0 0 0 0 0 0 0 0 PRESSAVG: 271200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271200 0 0 0 0 0 0 0 0 0 ENERGY: 271200 3896.7732 6644.6186 5458.2035 1244.1463 -42.0081 -1312.1433 0.0000 36635.2297 7180.3550 59705.1749 298.5721 52524.8199 59769.6338 298.3294 PRESSURE: 271300 0 0 0 0 0 0 0 0 0 GPRESSURE: 271300 0 0 0 0 0 0 0 0 0 PRESSAVG: 271300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271300 0 0 0 0 0 0 0 0 0 ENERGY: 271300 3866.4650 6606.8684 5434.8711 1229.4845 -41.7702 -1294.9283 0.0000 36670.3715 7216.6100 59687.9720 300.0796 52471.3620 59749.3721 299.5318 PRESSURE: 271400 0 0 0 0 0 0 0 0 0 GPRESSURE: 271400 0 0 0 0 0 0 0 0 0 PRESSAVG: 271400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271400 0 0 0 0 0 0 0 0 0 ENERGY: 271400 3862.3565 6607.2519 5398.2860 1253.9656 -41.5320 -1197.3044 0.0000 36656.5212 7175.4744 59715.0191 298.3691 52539.5447 59777.7818 298.0476 PRESSURE: 271500 0 0 0 0 0 0 0 0 0 GPRESSURE: 271500 0 0 0 0 0 0 0 0 0 PRESSAVG: 271500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271500 0 0 0 0 0 0 0 0 0 ENERGY: 271500 3827.1004 6639.3000 5416.9010 1284.6000 -41.6577 -1279.0370 0.0000 36635.8142 7243.6392 59726.6601 301.2035 52483.0209 59788.0884 298.7568 PRESSURE: 271600 0 0 0 0 0 0 0 0 0 GPRESSURE: 271600 0 0 0 0 0 0 0 0 0 PRESSAVG: 271600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271600 0 0 0 0 0 0 0 0 0 ENERGY: 271600 3934.8542 6541.0412 5447.8597 1290.0389 -42.0147 -1305.8068 0.0000 36661.5833 7008.6102 59536.1662 291.4306 52527.5560 59595.8060 297.6348 PRESSURE: 271700 0 0 0 0 0 0 0 0 0 GPRESSURE: 271700 0 0 0 0 0 0 0 0 0 PRESSAVG: 271700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271700 0 0 0 0 0 0 0 0 0 ENERGY: 271700 3942.0208 6664.6758 5457.4756 1208.9433 -40.7273 -1389.1313 0.0000 36668.0864 7048.7177 59560.0610 293.0983 52511.3433 59617.9030 295.0148 PRESSURE: 271800 0 0 0 0 0 0 0 0 0 GPRESSURE: 271800 0 0 0 0 0 0 0 0 0 PRESSAVG: 271800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271800 0 0 0 0 0 0 0 0 0 ENERGY: 271800 3934.0839 6690.7376 5415.3012 1183.4650 -38.7447 -1328.4123 0.0000 36627.0642 7155.8298 59639.3246 297.5523 52483.4948 59702.5926 296.1694 PRESSURE: 271900 0 0 0 0 0 0 0 0 0 GPRESSURE: 271900 0 0 0 0 0 0 0 0 0 PRESSAVG: 271900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271900 0 0 0 0 0 0 0 0 0 ENERGY: 271900 3855.3718 6596.2999 5437.4612 1255.2525 -40.2592 -1213.7767 0.0000 36641.3796 7098.8823 59630.6113 295.1843 52531.7290 59688.5898 298.1805 PRESSURE: 272000 0 0 0 0 0 0 0 0 0 GPRESSURE: 272000 0 0 0 0 0 0 0 0 0 PRESSAVG: 272000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272000 0 0 0 0 0 0 0 0 0 TIMING: 272000 CPU: 5544.38, 0.0204126/step Wall: 5567.95, 0.0205212/step, 1.31108 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 272000 3912.3673 6675.0942 5463.3630 1229.7754 -40.9999 -1299.8054 0.0000 36646.0223 7059.3182 59645.1351 293.5391 52585.8169 59702.3163 297.7131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 272000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 272000 WRITING COORDINATES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 272100 0 0 0 0 0 0 0 0 0 GPRESSURE: 272100 0 0 0 0 0 0 0 0 0 PRESSAVG: 272100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272100 0 0 0 0 0 0 0 0 0 ENERGY: 272100 3861.1425 6656.8515 5364.6161 1204.0196 -43.4518 -1262.6721 0.0000 36657.4659 7060.1598 59498.1315 293.5741 52437.9717 59557.7987 295.8244 PRESSURE: 272200 0 0 0 0 0 0 0 0 0 GPRESSURE: 272200 0 0 0 0 0 0 0 0 0 PRESSAVG: 272200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272200 0 0 0 0 0 0 0 0 0 ENERGY: 272200 3806.3262 6637.3888 5412.4620 1234.7752 -42.9818 -1344.0627 0.0000 36652.4420 7117.7792 59474.1289 295.9700 52356.3497 59538.2553 295.4380 LDB: ============= START OF LOAD BALANCING ============== 5574.21 LDB: ============== END OF LOAD BALANCING =============== 5574.21 LDB: =============== DONE WITH MIGRATION ================ 5574.21 PRESSURE: 272300 0 0 0 0 0 0 0 0 0 GPRESSURE: 272300 0 0 0 0 0 0 0 0 0 PRESSAVG: 272300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272300 0 0 0 0 0 0 0 0 0 ENERGY: 272300 3905.9965 6556.5334 5431.7337 1254.8220 -42.1009 -1262.5532 0.0000 36638.9966 6997.0209 59480.4490 290.9487 52483.4281 59545.9803 295.6628 LDB: ============= START OF LOAD BALANCING ============== 5576.28 LDB: ============== END OF LOAD BALANCING =============== 5576.29 LDB: =============== DONE WITH MIGRATION ================ 5576.29 PRESSURE: 272400 0 0 0 0 0 0 0 0 0 GPRESSURE: 272400 0 0 0 0 0 0 0 0 0 PRESSAVG: 272400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272400 0 0 0 0 0 0 0 0 0 ENERGY: 272400 3843.5063 6658.8048 5364.6188 1192.4223 -39.9356 -1326.9027 0.0000 36651.8817 7227.5546 59571.9502 300.5347 52344.3956 59639.7489 294.9749 PRESSURE: 272500 0 0 0 0 0 0 0 0 0 GPRESSURE: 272500 0 0 0 0 0 0 0 0 0 PRESSAVG: 272500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272500 0 0 0 0 0 0 0 0 0 ENERGY: 272500 3862.4349 6658.0682 5400.8373 1274.5550 -38.2124 -1319.6325 0.0000 36640.1313 7141.1754 59619.3571 296.9429 52478.1817 59684.8820 296.7238 PRESSURE: 272600 0 0 0 0 0 0 0 0 0 GPRESSURE: 272600 0 0 0 0 0 0 0 0 0 PRESSAVG: 272600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272600 0 0 0 0 0 0 0 0 0 ENERGY: 272600 3863.9168 6609.5516 5419.4563 1239.1377 -39.7181 -1313.8279 0.0000 36687.0922 7039.8312 59505.4397 292.7288 52465.6085 59566.5688 294.6869 PRESSURE: 272700 0 0 0 0 0 0 0 0 0 GPRESSURE: 272700 0 0 0 0 0 0 0 0 0 PRESSAVG: 272700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272700 0 0 0 0 0 0 0 0 0 ENERGY: 272700 3840.4541 6665.8169 5415.1406 1204.4549 -38.8883 -1247.4749 0.0000 36654.8123 7127.3174 59621.6331 296.3667 52494.3157 59681.8903 295.5693 PRESSURE: 272800 0 0 0 0 0 0 0 0 0 GPRESSURE: 272800 0 0 0 0 0 0 0 0 0 PRESSAVG: 272800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272800 0 0 0 0 0 0 0 0 0 ENERGY: 272800 3856.9541 6736.1592 5371.5570 1223.2993 -39.9169 -1316.7085 0.0000 36668.8075 7126.1983 59626.3500 296.3201 52500.1517 59684.5404 296.8318 PRESSURE: 272900 0 0 0 0 0 0 0 0 0 GPRESSURE: 272900 0 0 0 0 0 0 0 0 0 PRESSAVG: 272900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272900 0 0 0 0 0 0 0 0 0 ENERGY: 272900 3883.7018 6690.4949 5335.7421 1257.3232 -40.0910 -1294.6248 0.0000 36645.6827 7120.1601 59598.3890 296.0690 52478.2289 59660.5864 296.1832 PRESSURE: 273000 0 0 0 0 0 0 0 0 0 GPRESSURE: 273000 0 0 0 0 0 0 0 0 0 PRESSAVG: 273000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273000 0 0 0 0 0 0 0 0 0 TIMING: 273000 CPU: 5564.83, 0.0204551/step Wall: 5588.5, 0.0205489/step, 1.30714 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 273000 3887.6333 6732.9970 5379.8153 1226.7427 -42.1858 -1317.0891 0.0000 36631.5633 7121.2851 59620.7619 296.1158 52499.4768 59685.4984 297.8111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 273000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 273000 WRITING COORDINATES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 273100 0 0 0 0 0 0 0 0 0 GPRESSURE: 273100 0 0 0 0 0 0 0 0 0 PRESSAVG: 273100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273100 0 0 0 0 0 0 0 0 0 ENERGY: 273100 3875.7214 6621.4052 5386.2600 1258.3996 -40.3467 -1313.3976 0.0000 36636.1461 7185.4743 59609.6624 298.7849 52424.1881 59673.6538 296.9860 PRESSURE: 273200 0 0 0 0 0 0 0 0 0 GPRESSURE: 273200 0 0 0 0 0 0 0 0 0 PRESSAVG: 273200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273200 0 0 0 0 0 0 0 0 0 ENERGY: 273200 3856.3748 6706.4453 5388.9013 1217.0530 -40.1179 -1241.1237 0.0000 36634.1213 7144.0504 59665.7045 297.0624 52521.6542 59732.9229 297.5264 PRESSURE: 273300 0 0 0 0 0 0 0 0 0 GPRESSURE: 273300 0 0 0 0 0 0 0 0 0 PRESSAVG: 273300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273300 0 0 0 0 0 0 0 0 0 ENERGY: 273300 3815.3217 6720.5245 5408.2915 1228.8883 -40.7861 -1268.7931 0.0000 36662.4003 7098.8167 59624.6637 295.1815 52525.8469 59685.7034 297.2671 PRESSURE: 273400 0 0 0 0 0 0 0 0 0 GPRESSURE: 273400 0 0 0 0 0 0 0 0 0 PRESSAVG: 273400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273400 0 0 0 0 0 0 0 0 0 ENERGY: 273400 3948.6310 6610.0024 5354.9857 1219.2008 -40.5488 -1330.6719 0.0000 36639.9628 7162.7538 59564.3158 297.8402 52401.5620 59626.2710 296.4530 PRESSURE: 273500 0 0 0 0 0 0 0 0 0 GPRESSURE: 273500 0 0 0 0 0 0 0 0 0 PRESSAVG: 273500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273500 0 0 0 0 0 0 0 0 0 ENERGY: 273500 3880.1754 6641.3550 5369.2105 1260.6860 -42.0446 -1318.3133 0.0000 36640.6163 7127.7502 59559.4356 296.3847 52431.6854 59622.5621 296.7593 PRESSURE: 273600 0 0 0 0 0 0 0 0 0 GPRESSURE: 273600 0 0 0 0 0 0 0 0 0 PRESSAVG: 273600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273600 0 0 0 0 0 0 0 0 0 ENERGY: 273600 3858.1583 6703.8731 5418.5711 1243.2864 -42.7855 -1328.7286 0.0000 36639.5368 7047.6314 59539.5431 293.0532 52491.9117 59601.6881 295.5406 PRESSURE: 273700 0 0 0 0 0 0 0 0 0 GPRESSURE: 273700 0 0 0 0 0 0 0 0 0 PRESSAVG: 273700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273700 0 0 0 0 0 0 0 0 0 ENERGY: 273700 3802.6312 6625.5739 5394.5321 1233.4983 -42.5160 -1218.2307 0.0000 36634.8066 7137.1169 59567.4123 296.7741 52430.2953 59627.6744 296.0716 PRESSURE: 273800 0 0 0 0 0 0 0 0 0 GPRESSURE: 273800 0 0 0 0 0 0 0 0 0 PRESSAVG: 273800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273800 0 0 0 0 0 0 0 0 0 ENERGY: 273800 3838.5020 6606.5967 5401.8903 1214.5520 -42.6187 -1301.2369 0.0000 36654.2940 7162.1423 59534.1217 297.8147 52371.9794 59597.8813 296.2561 PRESSURE: 273900 0 0 0 0 0 0 0 0 0 GPRESSURE: 273900 0 0 0 0 0 0 0 0 0 PRESSAVG: 273900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273900 0 0 0 0 0 0 0 0 0 ENERGY: 273900 3874.7578 6686.9462 5406.9317 1207.6247 -42.4522 -1355.0210 0.0000 36658.2550 7130.3676 59567.4097 296.4935 52437.0421 59631.4454 294.8040 PRESSURE: 274000 0 0 0 0 0 0 0 0 0 GPRESSURE: 274000 0 0 0 0 0 0 0 0 0 PRESSAVG: 274000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274000 0 0 0 0 0 0 0 0 0 TIMING: 274000 CPU: 5585.31, 0.0204764/step Wall: 5609.05, 0.0205536/step, 1.30173 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 274000 3942.9933 6660.0779 5365.5544 1203.0319 -40.9745 -1339.5060 0.0000 36671.0758 7090.9937 59553.2464 294.8562 52462.2527 59616.9080 296.6385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 274000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 274000 WRITING COORDINATES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 274100 0 0 0 0 0 0 0 0 0 GPRESSURE: 274100 0 0 0 0 0 0 0 0 0 PRESSAVG: 274100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274100 0 0 0 0 0 0 0 0 0 ENERGY: 274100 3833.0415 6658.0788 5367.1914 1201.8838 -39.7789 -1306.7951 0.0000 36677.5700 7126.3109 59517.5024 296.3248 52391.1915 59578.5481 295.9103 PRESSURE: 274200 0 0 0 0 0 0 0 0 0 GPRESSURE: 274200 0 0 0 0 0 0 0 0 0 PRESSAVG: 274200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274200 0 0 0 0 0 0 0 0 0 ENERGY: 274200 3772.3485 6600.9791 5405.6608 1261.9826 -40.3927 -1255.2495 0.0000 36654.4458 7158.7246 59558.4994 297.6726 52399.7747 59622.7661 295.5649 PRESSURE: 274300 0 0 0 0 0 0 0 0 0 GPRESSURE: 274300 0 0 0 0 0 0 0 0 0 PRESSAVG: 274300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274300 0 0 0 0 0 0 0 0 0 ENERGY: 274300 3783.0360 6696.8822 5397.4667 1207.2570 -39.5212 -1202.9520 0.0000 36622.1709 7145.6141 59609.9537 297.1275 52464.3396 59669.7945 297.3321 PRESSURE: 274400 0 0 0 0 0 0 0 0 0 GPRESSURE: 274400 0 0 0 0 0 0 0 0 0 PRESSAVG: 274400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274400 0 0 0 0 0 0 0 0 0 ENERGY: 274400 3858.1921 6766.7336 5330.8283 1218.5887 -40.2631 -1248.9298 0.0000 36587.3863 7165.1492 59637.6853 297.9398 52472.5361 59697.7247 298.2550 PRESSURE: 274500 0 0 0 0 0 0 0 0 0 GPRESSURE: 274500 0 0 0 0 0 0 0 0 0 PRESSAVG: 274500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274500 0 0 0 0 0 0 0 0 0 ENERGY: 274500 3940.3917 6603.9990 5375.4540 1230.7551 -39.9572 -1253.1297 0.0000 36607.0677 7160.6116 59625.1922 297.7511 52464.5806 59689.2948 298.1054 PRESSURE: 274600 0 0 0 0 0 0 0 0 0 GPRESSURE: 274600 0 0 0 0 0 0 0 0 0 PRESSAVG: 274600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274600 0 0 0 0 0 0 0 0 0 ENERGY: 274600 3850.6491 6665.7608 5362.3232 1228.5554 -39.2862 -1282.0892 0.0000 36659.5651 7152.1729 59597.6511 297.4002 52445.4781 59664.8028 297.4424 PRESSURE: 274700 0 0 0 0 0 0 0 0 0 GPRESSURE: 274700 0 0 0 0 0 0 0 0 0 PRESSAVG: 274700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274700 0 0 0 0 0 0 0 0 0 ENERGY: 274700 3961.9442 6628.1242 5371.7840 1181.6735 -40.5954 -1365.3838 0.0000 36666.3439 7212.2815 59616.1720 299.8996 52403.8905 59683.4132 296.1618 PRESSURE: 274800 0 0 0 0 0 0 0 0 0 GPRESSURE: 274800 0 0 0 0 0 0 0 0 0 PRESSAVG: 274800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274800 0 0 0 0 0 0 0 0 0 ENERGY: 274800 3966.9321 6690.5950 5373.9121 1256.2771 -40.0929 -1294.3455 0.0000 36642.3740 7083.2127 59678.8646 294.5327 52595.6519 59742.0923 298.0922 PRESSURE: 274900 0 0 0 0 0 0 0 0 0 GPRESSURE: 274900 0 0 0 0 0 0 0 0 0 PRESSAVG: 274900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274900 0 0 0 0 0 0 0 0 0 ENERGY: 274900 3927.8477 6599.2814 5387.9040 1284.4743 -41.9264 -1321.5637 0.0000 36649.3434 7185.8501 59671.2108 298.8006 52485.3607 59732.8089 300.3327 PRESSURE: 275000 0 0 0 0 0 0 0 0 0 GPRESSURE: 275000 0 0 0 0 0 0 0 0 0 PRESSAVG: 275000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275000 0 0 0 0 0 0 0 0 0 TIMING: 275000 CPU: 5605.79, 0.0204818/step Wall: 5629.61, 0.0205594/step, 1.29639 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 275000 3908.3466 6679.0071 5395.9979 1247.2902 -40.6140 -1239.3293 0.0000 36627.5873 7149.7327 59728.0185 297.2987 52578.2858 59798.5252 298.5679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275100 0 0 0 0 0 0 0 0 0 GPRESSURE: 275100 0 0 0 0 0 0 0 0 0 PRESSAVG: 275100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275100 0 0 0 0 0 0 0 0 0 ENERGY: 275100 3932.2233 6626.7964 5412.0893 1238.2691 -39.4776 -1271.0399 0.0000 36629.8827 7134.0277 59662.7710 296.6457 52528.7433 59727.2257 298.4964 PRESSURE: 275200 0 0 0 0 0 0 0 0 0 GPRESSURE: 275200 0 0 0 0 0 0 0 0 0 PRESSAVG: 275200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275200 0 0 0 0 0 0 0 0 0 ENERGY: 275200 3971.5377 6694.5884 5393.3913 1246.3445 -38.4905 -1403.1142 0.0000 36646.5274 7022.5339 59533.3185 292.0096 52510.7845 59594.9020 297.2669 PRESSURE: 275300 0 0 0 0 0 0 0 0 0 GPRESSURE: 275300 0 0 0 0 0 0 0 0 0 PRESSAVG: 275300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275300 0 0 0 0 0 0 0 0 0 ENERGY: 275300 3888.9633 6620.9226 5326.0411 1245.6303 -40.4358 -1260.4182 0.0000 36642.4200 7170.3696 59593.4929 298.1568 52423.1233 59657.4178 296.8972 PRESSURE: 275400 0 0 0 0 0 0 0 0 0 GPRESSURE: 275400 0 0 0 0 0 0 0 0 0 PRESSAVG: 275400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275400 0 0 0 0 0 0 0 0 0 ENERGY: 275400 3884.1018 6623.3200 5421.2590 1263.2585 -40.9400 -1346.3665 0.0000 36663.0461 7195.8006 59663.4796 299.2143 52467.6790 59729.3618 297.8165 PRESSURE: 275500 0 0 0 0 0 0 0 0 0 GPRESSURE: 275500 0 0 0 0 0 0 0 0 0 PRESSAVG: 275500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275500 0 0 0 0 0 0 0 0 0 ENERGY: 275500 3830.5117 6526.8924 5444.5104 1279.0006 -41.3283 -1202.5081 0.0000 36652.7158 7155.6627 59645.4573 297.5453 52489.7946 59704.7855 298.1326 PRESSURE: 275600 0 0 0 0 0 0 0 0 0 GPRESSURE: 275600 0 0 0 0 0 0 0 0 0 PRESSAVG: 275600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275600 0 0 0 0 0 0 0 0 0 ENERGY: 275600 3921.5764 6683.4918 5390.5685 1235.8899 -40.9629 -1300.0981 0.0000 36668.6473 7152.1631 59711.2760 297.3998 52559.1129 59774.9470 298.0895 PRESSURE: 275700 0 0 0 0 0 0 0 0 0 GPRESSURE: 275700 0 0 0 0 0 0 0 0 0 PRESSAVG: 275700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275700 0 0 0 0 0 0 0 0 0 ENERGY: 275700 3889.8424 6655.3226 5393.3032 1231.9328 -39.7821 -1282.6889 0.0000 36666.9977 7237.3915 59752.3192 300.9437 52514.9277 59816.5041 300.0475 PRESSURE: 275800 0 0 0 0 0 0 0 0 0 GPRESSURE: 275800 0 0 0 0 0 0 0 0 0 PRESSAVG: 275800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275800 0 0 0 0 0 0 0 0 0 ENERGY: 275800 3972.7455 6654.5211 5362.3423 1247.3727 -39.9796 -1320.3049 0.0000 36678.2193 7133.7731 59688.6896 296.6351 52554.9165 59746.3970 300.2624 PRESSURE: 275900 0 0 0 0 0 0 0 0 0 GPRESSURE: 275900 0 0 0 0 0 0 0 0 0 PRESSAVG: 275900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275900 0 0 0 0 0 0 0 0 0 ENERGY: 275900 3931.0885 6585.5120 5433.8699 1223.6341 -42.5093 -1297.1140 0.0000 36668.6964 7185.8615 59689.0392 298.8010 52503.1777 59752.4798 298.2702 PRESSURE: 276000 0 0 0 0 0 0 0 0 0 GPRESSURE: 276000 0 0 0 0 0 0 0 0 0 PRESSAVG: 276000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276000 0 0 0 0 0 0 0 0 0 TIMING: 276000 CPU: 5626.22, 0.0204352/step Wall: 5650.17, 0.0205544/step, 1.29036 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 276000 3976.0856 6704.0041 5381.7080 1226.7313 -38.7928 -1357.0719 0.0000 36643.1320 7142.0027 59677.7990 296.9773 52535.7963 59739.1415 297.8765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 276000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 276000 WRITING COORDINATES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276100 0 0 0 0 0 0 0 0 0 GPRESSURE: 276100 0 0 0 0 0 0 0 0 0 PRESSAVG: 276100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276100 0 0 0 0 0 0 0 0 0 ENERGY: 276100 3965.4589 6654.7356 5378.5883 1253.7130 -39.0680 -1328.9897 0.0000 36641.9530 7195.4418 59721.8328 299.1994 52526.3910 59783.0091 298.4563 PRESSURE: 276200 0 0 0 0 0 0 0 0 0 GPRESSURE: 276200 0 0 0 0 0 0 0 0 0 PRESSAVG: 276200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276200 0 0 0 0 0 0 0 0 0 ENERGY: 276200 3956.6339 6600.3945 5396.2062 1265.9958 -41.8709 -1300.4836 0.0000 36665.7082 7172.6783 59715.2624 298.2528 52542.5841 59776.6492 299.5539 LDB: ============= START OF LOAD BALANCING ============== 5656.44 LDB: ============== END OF LOAD BALANCING =============== 5656.44 LDB: =============== DONE WITH MIGRATION ================ 5656.44 PRESSURE: 276300 0 0 0 0 0 0 0 0 0 GPRESSURE: 276300 0 0 0 0 0 0 0 0 0 PRESSAVG: 276300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276300 0 0 0 0 0 0 0 0 0 ENERGY: 276300 3937.9185 6669.0427 5367.8631 1209.6852 -39.7485 -1265.1702 0.0000 36642.2610 7149.0700 59670.9218 297.2712 52521.8518 59732.8362 299.5252 LDB: ============= START OF LOAD BALANCING ============== 5658.51 LDB: ============== END OF LOAD BALANCING =============== 5658.51 LDB: =============== DONE WITH MIGRATION ================ 5658.51 PRESSURE: 276400 0 0 0 0 0 0 0 0 0 GPRESSURE: 276400 0 0 0 0 0 0 0 0 0 PRESSAVG: 276400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276400 0 0 0 0 0 0 0 0 0 ENERGY: 276400 3901.3206 6737.2762 5356.6534 1232.6124 -41.7292 -1238.9006 0.0000 36602.3387 7198.8167 59748.3881 299.3397 52549.5714 59811.8425 300.0717 PRESSURE: 276500 0 0 0 0 0 0 0 0 0 GPRESSURE: 276500 0 0 0 0 0 0 0 0 0 PRESSAVG: 276500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276500 0 0 0 0 0 0 0 0 0 ENERGY: 276500 3935.3787 6718.8706 5339.9688 1242.8505 -41.7614 -1249.1424 0.0000 36638.8157 7207.3108 59792.2913 299.6929 52584.9804 59850.7953 300.7358 PRESSURE: 276600 0 0 0 0 0 0 0 0 0 GPRESSURE: 276600 0 0 0 0 0 0 0 0 0 PRESSAVG: 276600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276600 0 0 0 0 0 0 0 0 0 ENERGY: 276600 3979.5878 6648.8376 5384.2939 1228.6457 -42.7047 -1296.2030 0.0000 36652.1365 7260.1287 59814.7226 301.8892 52554.5939 59877.8110 301.2221 PRESSURE: 276700 0 0 0 0 0 0 0 0 0 GPRESSURE: 276700 0 0 0 0 0 0 0 0 0 PRESSAVG: 276700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276700 0 0 0 0 0 0 0 0 0 ENERGY: 276700 4006.6379 6683.1064 5381.3560 1229.2930 -43.1244 -1251.3932 0.0000 36623.5569 7158.8453 59788.2780 297.6776 52629.4327 59852.9346 301.2163 PRESSURE: 276800 0 0 0 0 0 0 0 0 0 GPRESSURE: 276800 0 0 0 0 0 0 0 0 0 PRESSAVG: 276800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276800 0 0 0 0 0 0 0 0 0 ENERGY: 276800 3898.9169 6697.8598 5400.8092 1212.6082 -41.7361 -1305.3736 0.0000 36623.1615 7308.3023 59794.5483 303.8923 52486.2460 59854.6079 301.3737 PRESSURE: 276900 0 0 0 0 0 0 0 0 0 GPRESSURE: 276900 0 0 0 0 0 0 0 0 0 PRESSAVG: 276900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276900 0 0 0 0 0 0 0 0 0 ENERGY: 276900 3956.3061 6697.5118 5372.0298 1246.2617 -38.9387 -1285.8667 0.0000 36621.0997 7276.3571 59844.7608 302.5640 52568.4037 59908.1030 301.5060 PRESSURE: 277000 0 0 0 0 0 0 0 0 0 GPRESSURE: 277000 0 0 0 0 0 0 0 0 0 PRESSAVG: 277000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277000 0 0 0 0 0 0 0 0 0 TIMING: 277000 CPU: 5646.7, 0.0204757/step Wall: 5670.72, 0.0205516/step, 1.28448 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 277000 3886.6663 6806.4534 5333.1804 1225.6573 -41.2514 -1246.9178 0.0000 36647.3430 7223.7653 59834.8965 300.3771 52611.1312 59901.7533 302.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 277000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 277000 WRITING COORDINATES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 277100 0 0 0 0 0 0 0 0 0 GPRESSURE: 277100 0 0 0 0 0 0 0 0 0 PRESSAVG: 277100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277100 0 0 0 0 0 0 0 0 0 ENERGY: 277100 3897.0360 6775.6213 5378.5909 1276.2335 -40.4338 -1258.1564 0.0000 36644.8961 7132.3965 59806.1842 296.5779 52673.7877 59867.1847 301.8841 PRESSURE: 277200 0 0 0 0 0 0 0 0 0 GPRESSURE: 277200 0 0 0 0 0 0 0 0 0 PRESSAVG: 277200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277200 0 0 0 0 0 0 0 0 0 ENERGY: 277200 3914.5785 6719.2546 5425.2319 1186.5380 -40.8593 -1336.8426 0.0000 36647.9260 7168.8204 59684.6474 298.0924 52515.8270 59750.3534 299.1201 PRESSURE: 277300 0 0 0 0 0 0 0 0 0 GPRESSURE: 277300 0 0 0 0 0 0 0 0 0 PRESSAVG: 277300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277300 0 0 0 0 0 0 0 0 0 ENERGY: 277300 3921.0029 6660.0399 5378.5303 1243.5208 -43.2827 -1249.5342 0.0000 36653.3592 7162.7363 59726.3726 297.8394 52563.6363 59786.4916 298.4372 PRESSURE: 277400 0 0 0 0 0 0 0 0 0 GPRESSURE: 277400 0 0 0 0 0 0 0 0 0 PRESSAVG: 277400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277400 0 0 0 0 0 0 0 0 0 ENERGY: 277400 3890.5011 6649.9151 5408.4122 1232.2041 -41.6648 -1249.3684 0.0000 36627.7392 7122.3274 59640.0658 296.1592 52517.7385 59704.3753 299.0556 PRESSURE: 277500 0 0 0 0 0 0 0 0 0 GPRESSURE: 277500 0 0 0 0 0 0 0 0 0 PRESSAVG: 277500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277500 0 0 0 0 0 0 0 0 0 ENERGY: 277500 3819.9410 6632.1474 5364.8218 1220.8654 -39.6806 -1245.5556 0.0000 36620.9336 7225.4148 59598.8877 300.4457 52373.4729 59661.7221 297.4997 PRESSURE: 277600 0 0 0 0 0 0 0 0 0 GPRESSURE: 277600 0 0 0 0 0 0 0 0 0 PRESSAVG: 277600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277600 0 0 0 0 0 0 0 0 0 ENERGY: 277600 3867.2589 6568.1996 5368.5223 1195.2949 -42.2789 -1262.4304 0.0000 36630.1419 7122.7081 59447.4165 296.1750 52324.7084 59510.4396 295.5708 PRESSURE: 277700 0 0 0 0 0 0 0 0 0 GPRESSURE: 277700 0 0 0 0 0 0 0 0 0 PRESSAVG: 277700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277700 0 0 0 0 0 0 0 0 0 ENERGY: 277700 3905.3012 6648.9282 5397.0354 1230.8926 -40.5200 -1294.5044 0.0000 36624.6211 7039.3426 59511.0967 292.7085 52471.7541 59572.2326 294.3481 PRESSURE: 277800 0 0 0 0 0 0 0 0 0 GPRESSURE: 277800 0 0 0 0 0 0 0 0 0 PRESSAVG: 277800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277800 0 0 0 0 0 0 0 0 0 ENERGY: 277800 3887.9514 6605.4714 5371.6312 1176.2580 -39.6092 -1285.8183 0.0000 36610.7258 7165.6909 59492.3012 297.9623 52326.6103 59555.8598 294.9202 PRESSURE: 277900 0 0 0 0 0 0 0 0 0 GPRESSURE: 277900 0 0 0 0 0 0 0 0 0 PRESSAVG: 277900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277900 0 0 0 0 0 0 0 0 0 ENERGY: 277900 3865.8247 6674.1473 5371.2317 1241.8546 -38.9560 -1236.2427 0.0000 36609.0284 7046.5705 59533.4585 293.0091 52486.8880 59589.7663 294.8459 PRESSURE: 278000 0 0 0 0 0 0 0 0 0 GPRESSURE: 278000 0 0 0 0 0 0 0 0 0 PRESSAVG: 278000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278000 0 0 0 0 0 0 0 0 0 TIMING: 278000 CPU: 5667.13, 0.0204296/step Wall: 5691.22, 0.0205063/step, 1.27595 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 278000 3904.9522 6603.8239 5376.6953 1242.4230 -41.8859 -1283.2330 0.0000 36618.5230 7120.7117 59542.0102 296.0920 52421.2985 59602.0681 294.9979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 278000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 278000 WRITING COORDINATES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 278100 0 0 0 0 0 0 0 0 0 GPRESSURE: 278100 0 0 0 0 0 0 0 0 0 PRESSAVG: 278100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278100 0 0 0 0 0 0 0 0 0 ENERGY: 278100 3922.0599 6645.0479 5395.2219 1202.6204 -42.8376 -1322.7874 0.0000 36613.9288 7122.1069 59535.3608 296.1500 52413.2539 59602.2598 296.4541 PRESSURE: 278200 0 0 0 0 0 0 0 0 0 GPRESSURE: 278200 0 0 0 0 0 0 0 0 0 PRESSAVG: 278200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278200 0 0 0 0 0 0 0 0 0 ENERGY: 278200 3919.3727 6571.2894 5391.2946 1213.6864 -40.7127 -1247.9950 0.0000 36599.4711 7031.6896 59438.0961 292.3903 52406.4065 59501.7217 294.3294 PRESSURE: 278300 0 0 0 0 0 0 0 0 0 GPRESSURE: 278300 0 0 0 0 0 0 0 0 0 PRESSAVG: 278300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278300 0 0 0 0 0 0 0 0 0 ENERGY: 278300 3933.9022 6596.5866 5403.0596 1218.2711 -41.4794 -1319.4204 0.0000 36620.8092 7098.6081 59510.3370 295.1729 52411.7289 59574.3898 293.9885 PRESSURE: 278400 0 0 0 0 0 0 0 0 0 GPRESSURE: 278400 0 0 0 0 0 0 0 0 0 PRESSAVG: 278400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278400 0 0 0 0 0 0 0 0 0 ENERGY: 278400 3884.5864 6651.8960 5346.5471 1244.7712 -39.4611 -1326.3502 0.0000 36654.6508 7123.3504 59539.9907 296.2017 52416.6402 59605.8511 296.0157 PRESSURE: 278500 0 0 0 0 0 0 0 0 0 GPRESSURE: 278500 0 0 0 0 0 0 0 0 0 PRESSAVG: 278500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278500 0 0 0 0 0 0 0 0 0 ENERGY: 278500 3864.5349 6612.3607 5374.7897 1227.9343 -41.2644 -1269.0058 0.0000 36637.3231 7099.0821 59505.7545 295.1926 52406.6724 59565.8630 296.5269 PRESSURE: 278600 0 0 0 0 0 0 0 0 0 GPRESSURE: 278600 0 0 0 0 0 0 0 0 0 PRESSAVG: 278600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278600 0 0 0 0 0 0 0 0 0 ENERGY: 278600 3842.2192 6639.2231 5371.0148 1229.6202 -40.5526 -1221.9261 0.0000 36662.4986 7055.0945 59537.1918 293.3635 52482.0972 59594.9305 295.1318 PRESSURE: 278700 0 0 0 0 0 0 0 0 0 GPRESSURE: 278700 0 0 0 0 0 0 0 0 0 PRESSAVG: 278700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278700 0 0 0 0 0 0 0 0 0 ENERGY: 278700 3920.5571 6597.7363 5394.7997 1244.7783 -38.9154 -1297.0089 0.0000 36674.6367 7060.2493 59556.8331 293.5778 52496.5838 59615.7704 296.1217 PRESSURE: 278800 0 0 0 0 0 0 0 0 0 GPRESSURE: 278800 0 0 0 0 0 0 0 0 0 PRESSAVG: 278800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278800 0 0 0 0 0 0 0 0 0 ENERGY: 278800 3943.1833 6628.8965 5334.2730 1225.6588 -38.0323 -1270.5941 0.0000 36638.9643 7184.2066 59646.5562 298.7322 52462.3495 59702.7839 297.0008 PRESSURE: 278900 0 0 0 0 0 0 0 0 0 GPRESSURE: 278900 0 0 0 0 0 0 0 0 0 PRESSAVG: 278900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278900 0 0 0 0 0 0 0 0 0 ENERGY: 278900 3925.9837 6645.2485 5397.6836 1183.4288 -41.2064 -1274.5040 0.0000 36671.9975 7152.0539 59660.6857 297.3952 52508.6318 59728.4743 298.8531 PRESSURE: 279000 0 0 0 0 0 0 0 0 0 GPRESSURE: 279000 0 0 0 0 0 0 0 0 0 PRESSAVG: 279000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279000 0 0 0 0 0 0 0 0 0 TIMING: 279000 CPU: 5687.59, 0.0204619/step Wall: 5711.76, 0.0205396/step, 1.27231 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 279000 3853.8682 6624.7144 5378.7166 1257.3266 -40.0149 -1261.7418 0.0000 36664.8224 7227.1256 59704.8171 300.5169 52477.6916 59768.4234 299.0654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 279000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 279000 WRITING COORDINATES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 279100 0 0 0 0 0 0 0 0 0 GPRESSURE: 279100 0 0 0 0 0 0 0 0 0 PRESSAVG: 279100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279100 0 0 0 0 0 0 0 0 0 ENERGY: 279100 3915.8627 6540.3709 5355.5271 1227.9369 -38.8958 -1252.2449 0.0000 36666.7810 7229.1260 59644.4638 300.6000 52415.3378 59709.2037 298.8759 PRESSURE: 279200 0 0 0 0 0 0 0 0 0 GPRESSURE: 279200 0 0 0 0 0 0 0 0 0 PRESSAVG: 279200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279200 0 0 0 0 0 0 0 0 0 ENERGY: 279200 3937.4994 6518.6132 5383.2252 1242.1090 -38.7351 -1208.7346 0.0000 36665.2147 7194.2017 59693.3934 299.1478 52499.1917 59756.0168 298.7146 PRESSURE: 279300 0 0 0 0 0 0 0 0 0 GPRESSURE: 279300 0 0 0 0 0 0 0 0 0 PRESSAVG: 279300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279300 0 0 0 0 0 0 0 0 0 ENERGY: 279300 3933.0713 6692.9974 5420.0919 1166.6756 -40.9140 -1328.3834 0.0000 36676.3517 7165.5076 59685.3980 297.9547 52519.8905 59744.2039 298.6105 PRESSURE: 279400 0 0 0 0 0 0 0 0 0 GPRESSURE: 279400 0 0 0 0 0 0 0 0 0 PRESSAVG: 279400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279400 0 0 0 0 0 0 0 0 0 ENERGY: 279400 3936.5792 6663.5899 5396.7538 1210.6245 -41.7518 -1344.6631 0.0000 36697.0792 7108.2996 59626.5113 295.5759 52518.2117 59690.9010 297.9722 PRESSURE: 279500 0 0 0 0 0 0 0 0 0 GPRESSURE: 279500 0 0 0 0 0 0 0 0 0 PRESSAVG: 279500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279500 0 0 0 0 0 0 0 0 0 ENERGY: 279500 3920.5376 6616.3582 5411.5643 1202.7427 -40.9788 -1294.0561 0.0000 36720.5476 7207.6101 59744.3256 299.7054 52536.7155 59801.0103 298.2987 PRESSURE: 279600 0 0 0 0 0 0 0 0 0 GPRESSURE: 279600 0 0 0 0 0 0 0 0 0 PRESSAVG: 279600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279600 0 0 0 0 0 0 0 0 0 ENERGY: 279600 3912.5020 6744.8741 5375.1524 1208.4606 -40.6132 -1281.6181 0.0000 36674.1010 7195.9125 59788.7713 299.2190 52592.8588 59855.1778 298.9555 PRESSURE: 279700 0 0 0 0 0 0 0 0 0 GPRESSURE: 279700 0 0 0 0 0 0 0 0 0 PRESSAVG: 279700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279700 0 0 0 0 0 0 0 0 0 ENERGY: 279700 3918.4645 6610.3874 5375.1800 1236.6731 -42.4054 -1232.7339 0.0000 36684.4264 7138.1471 59688.1393 296.8170 52549.9921 59749.9161 299.9933 PRESSURE: 279800 0 0 0 0 0 0 0 0 0 GPRESSURE: 279800 0 0 0 0 0 0 0 0 0 PRESSAVG: 279800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279800 0 0 0 0 0 0 0 0 0 ENERGY: 279800 3852.8872 6592.0303 5400.3988 1210.8149 -42.6939 -1266.5252 0.0000 36655.7844 7265.4936 59668.1900 302.1123 52402.6965 59729.8526 298.5793 PRESSURE: 279900 0 0 0 0 0 0 0 0 0 GPRESSURE: 279900 0 0 0 0 0 0 0 0 0 PRESSAVG: 279900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279900 0 0 0 0 0 0 0 0 0 ENERGY: 279900 3916.1729 6659.6912 5367.8438 1207.4682 -42.8305 -1226.3486 0.0000 36655.0739 7167.6742 59704.7450 298.0448 52537.0709 59762.2479 298.3538 PRESSURE: 280000 0 0 0 0 0 0 0 0 0 GPRESSURE: 280000 0 0 0 0 0 0 0 0 0 PRESSAVG: 280000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280000 0 0 0 0 0 0 0 0 0 TIMING: 280000 CPU: 5708.02, 0.0204315/step Wall: 5732.35, 0.0205837/step, 1.26933 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280000 3915.5948 6657.8754 5384.2555 1248.8531 -42.6982 -1272.3192 0.0000 36664.6966 7140.4670 59696.7250 296.9134 52556.2580 59760.9426 299.4092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 280100 0 0 0 0 0 0 0 0 0 GPRESSURE: 280100 0 0 0 0 0 0 0 0 0 PRESSAVG: 280100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280100 0 0 0 0 0 0 0 0 0 ENERGY: 280100 3927.1363 6723.5756 5399.8191 1200.4511 -42.5085 -1297.8938 0.0000 36671.4462 7116.3608 59698.3869 295.9111 52582.0261 59760.9195 298.6780 PRESSURE: 280200 0 0 0 0 0 0 0 0 0 GPRESSURE: 280200 0 0 0 0 0 0 0 0 0 PRESSAVG: 280200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280200 0 0 0 0 0 0 0 0 0 ENERGY: 280200 4018.4635 6631.4712 5366.9488 1234.8908 -40.3157 -1295.2112 0.0000 36679.7578 7152.9781 59748.9834 297.4337 52596.0052 59810.8144 299.2147 LDB: ============= START OF LOAD BALANCING ============== 5738.62 LDB: ============== END OF LOAD BALANCING =============== 5738.62 LDB: =============== DONE WITH MIGRATION ================ 5738.62 PRESSURE: 280300 0 0 0 0 0 0 0 0 0 GPRESSURE: 280300 0 0 0 0 0 0 0 0 0 PRESSAVG: 280300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280300 0 0 0 0 0 0 0 0 0 ENERGY: 280300 3937.2408 6578.4775 5404.8520 1246.4440 -41.8598 -1261.7619 0.0000 36681.9831 7127.9092 59673.2849 296.3913 52545.3757 59739.2099 298.0534 LDB: ============= START OF LOAD BALANCING ============== 5740.69 LDB: ============== END OF LOAD BALANCING =============== 5740.69 LDB: =============== DONE WITH MIGRATION ================ 5740.69 PRESSURE: 280400 0 0 0 0 0 0 0 0 0 GPRESSURE: 280400 0 0 0 0 0 0 0 0 0 PRESSAVG: 280400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280400 0 0 0 0 0 0 0 0 0 ENERGY: 280400 3978.6665 6760.5990 5376.4840 1241.3734 -40.3734 -1371.4513 0.0000 36653.7093 7127.7922 59726.7998 296.3864 52599.0077 59793.3528 299.1688 PRESSURE: 280500 0 0 0 0 0 0 0 0 0 GPRESSURE: 280500 0 0 0 0 0 0 0 0 0 PRESSAVG: 280500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280500 0 0 0 0 0 0 0 0 0 ENERGY: 280500 3818.3950 6716.3838 5369.9674 1228.0787 -39.0097 -1176.0634 0.0000 36644.9591 7177.3371 59740.0481 298.4466 52562.7110 59799.2346 300.2284 PRESSURE: 280600 0 0 0 0 0 0 0 0 0 GPRESSURE: 280600 0 0 0 0 0 0 0 0 0 PRESSAVG: 280600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280600 0 0 0 0 0 0 0 0 0 ENERGY: 280600 3905.7302 6629.8016 5380.8070 1247.0073 -39.9172 -1247.8895 0.0000 36647.4734 7225.7539 59748.7665 300.4598 52523.0126 59808.9772 299.2965 PRESSURE: 280700 0 0 0 0 0 0 0 0 0 GPRESSURE: 280700 0 0 0 0 0 0 0 0 0 PRESSAVG: 280700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280700 0 0 0 0 0 0 0 0 0 ENERGY: 280700 3865.5964 6627.0386 5425.5489 1239.1951 -41.0161 -1318.7396 0.0000 36679.4699 7242.1309 59719.2242 301.1408 52477.0933 59781.2088 298.5004 PRESSURE: 280800 0 0 0 0 0 0 0 0 0 GPRESSURE: 280800 0 0 0 0 0 0 0 0 0 PRESSAVG: 280800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280800 0 0 0 0 0 0 0 0 0 ENERGY: 280800 3917.7078 6559.1495 5389.6174 1253.5175 -40.0884 -1262.1738 0.0000 36663.8958 7182.6156 59664.2414 298.6661 52481.6258 59723.6360 298.8242 PRESSURE: 280900 0 0 0 0 0 0 0 0 0 GPRESSURE: 280900 0 0 0 0 0 0 0 0 0 PRESSAVG: 280900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280900 0 0 0 0 0 0 0 0 0 ENERGY: 280900 3906.1793 6677.1353 5385.2972 1259.9330 -40.0828 -1289.5620 0.0000 36635.5808 7121.7510 59656.2319 296.1352 52534.4809 59718.9355 299.1398 PRESSURE: 281000 0 0 0 0 0 0 0 0 0 GPRESSURE: 281000 0 0 0 0 0 0 0 0 0 PRESSAVG: 281000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281000 0 0 0 0 0 0 0 0 0 TIMING: 281000 CPU: 5728.45, 0.0204267/step Wall: 5752.85, 0.0205036/step, 1.2587 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 281000 3885.5239 6825.2281 5367.4902 1190.9452 -43.0218 -1338.0720 0.0000 36649.9060 7157.0716 59695.0711 297.6039 52537.9996 59761.5711 298.8657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 281000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 281000 WRITING COORDINATES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 281100 0 0 0 0 0 0 0 0 0 GPRESSURE: 281100 0 0 0 0 0 0 0 0 0 PRESSAVG: 281100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281100 0 0 0 0 0 0 0 0 0 ENERGY: 281100 3870.5563 6580.4152 5352.5358 1216.9542 -42.7772 -1195.8718 0.0000 36641.6923 7257.9687 59681.4735 301.7994 52423.5049 59745.5599 299.7175 PRESSURE: 281200 0 0 0 0 0 0 0 0 0 GPRESSURE: 281200 0 0 0 0 0 0 0 0 0 PRESSAVG: 281200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281200 0 0 0 0 0 0 0 0 0 ENERGY: 281200 3816.6983 6635.0432 5363.1190 1234.6068 -40.4488 -1243.5601 0.0000 36657.1772 7242.3918 59665.0275 301.1517 52422.6356 59731.0451 299.2414 PRESSURE: 281300 0 0 0 0 0 0 0 0 0 GPRESSURE: 281300 0 0 0 0 0 0 0 0 0 PRESSAVG: 281300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281300 0 0 0 0 0 0 0 0 0 ENERGY: 281300 3984.4065 6659.8666 5332.6150 1219.6750 -41.2667 -1332.0812 0.0000 36658.9150 7189.5368 59671.6670 298.9539 52482.1302 59734.8020 298.3965 PRESSURE: 281400 0 0 0 0 0 0 0 0 0 GPRESSURE: 281400 0 0 0 0 0 0 0 0 0 PRESSAVG: 281400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281400 0 0 0 0 0 0 0 0 0 ENERGY: 281400 3923.2438 6748.6709 5339.7291 1258.2168 -40.8945 -1330.0138 0.0000 36667.8769 7173.4061 59740.2353 298.2831 52566.8292 59805.7241 298.9561 PRESSURE: 281500 0 0 0 0 0 0 0 0 0 GPRESSURE: 281500 0 0 0 0 0 0 0 0 0 PRESSAVG: 281500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281500 0 0 0 0 0 0 0 0 0 ENERGY: 281500 3894.5906 6630.9700 5353.2138 1252.5107 -41.2916 -1215.7798 0.0000 36659.9356 7224.0473 59758.1967 300.3889 52534.1495 59821.0375 300.0062 PRESSURE: 281600 0 0 0 0 0 0 0 0 0 GPRESSURE: 281600 0 0 0 0 0 0 0 0 0 PRESSAVG: 281600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281600 0 0 0 0 0 0 0 0 0 ENERGY: 281600 3923.1758 6632.9650 5430.6368 1235.0820 -40.9881 -1375.9648 0.0000 36684.9109 7211.7785 59701.5961 299.8787 52489.8176 59763.2516 300.2430 PRESSURE: 281700 0 0 0 0 0 0 0 0 0 GPRESSURE: 281700 0 0 0 0 0 0 0 0 0 PRESSAVG: 281700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281700 0 0 0 0 0 0 0 0 0 ENERGY: 281700 3947.4871 6632.9708 5364.7744 1257.3241 -41.7302 -1294.0488 0.0000 36687.8544 7123.5548 59678.1866 296.2102 52554.6318 59742.5242 298.7114 PRESSURE: 281800 0 0 0 0 0 0 0 0 0 GPRESSURE: 281800 0 0 0 0 0 0 0 0 0 PRESSAVG: 281800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281800 0 0 0 0 0 0 0 0 0 ENERGY: 281800 4047.1071 6608.8916 5348.9255 1237.1500 -44.6800 -1335.0151 0.0000 36656.0005 7117.3099 59635.6895 295.9505 52518.3796 59698.4408 298.0762 PRESSURE: 281900 0 0 0 0 0 0 0 0 0 GPRESSURE: 281900 0 0 0 0 0 0 0 0 0 PRESSAVG: 281900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281900 0 0 0 0 0 0 0 0 0 ENERGY: 281900 3831.7902 6693.5586 5419.9314 1220.0592 -43.7017 -1258.8902 0.0000 36621.8756 7177.7194 59662.3425 298.4625 52484.6231 59728.0051 298.9142 PRESSURE: 282000 0 0 0 0 0 0 0 0 0 GPRESSURE: 282000 0 0 0 0 0 0 0 0 0 PRESSAVG: 282000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282000 0 0 0 0 0 0 0 0 0 TIMING: 282000 CPU: 5748.84, 0.0203883/step Wall: 5773.32, 0.0204645/step, 1.25061 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 282000 3938.2336 6659.6650 5378.2818 1197.0595 -44.3335 -1312.8321 0.0000 36626.5229 7192.1891 59634.7864 299.0641 52442.5973 59703.1180 297.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 282000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 282000 WRITING COORDINATES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 282100 0 0 0 0 0 0 0 0 0 GPRESSURE: 282100 0 0 0 0 0 0 0 0 0 PRESSAVG: 282100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282100 0 0 0 0 0 0 0 0 0 ENERGY: 282100 3940.7952 6594.1449 5380.8322 1228.5690 -44.5685 -1306.8349 0.0000 36601.1207 7141.1269 59535.1855 296.9409 52394.0586 59600.4095 297.0216 PRESSURE: 282200 0 0 0 0 0 0 0 0 0 GPRESSURE: 282200 0 0 0 0 0 0 0 0 0 PRESSAVG: 282200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282200 0 0 0 0 0 0 0 0 0 ENERGY: 282200 3894.5507 6629.4097 5414.6769 1243.8572 -45.1440 -1268.5898 0.0000 36576.2156 7155.6198 59600.5960 297.5435 52444.9762 59660.5500 297.8262 PRESSURE: 282300 0 0 0 0 0 0 0 0 0 GPRESSURE: 282300 0 0 0 0 0 0 0 0 0 PRESSAVG: 282300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282300 0 0 0 0 0 0 0 0 0 ENERGY: 282300 3881.4216 6625.4589 5439.1566 1209.2821 -44.6754 -1231.9090 0.0000 36594.4325 7049.1355 59522.3028 293.1157 52473.1673 59580.8399 295.7634 PRESSURE: 282400 0 0 0 0 0 0 0 0 0 GPRESSURE: 282400 0 0 0 0 0 0 0 0 0 PRESSAVG: 282400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282400 0 0 0 0 0 0 0 0 0 ENERGY: 282400 3965.4138 6657.2460 5396.9063 1222.7631 -43.8795 -1296.1575 0.0000 36591.1717 7150.9744 59644.4382 297.3504 52493.4638 59712.3383 297.1628 PRESSURE: 282500 0 0 0 0 0 0 0 0 0 GPRESSURE: 282500 0 0 0 0 0 0 0 0 0 PRESSAVG: 282500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282500 0 0 0 0 0 0 0 0 0 ENERGY: 282500 3958.7497 6611.5075 5419.7320 1204.0017 -43.0959 -1240.3588 0.0000 36612.0388 7112.1694 59634.7443 295.7368 52522.5749 59699.8457 298.3432 PRESSURE: 282600 0 0 0 0 0 0 0 0 0 GPRESSURE: 282600 0 0 0 0 0 0 0 0 0 PRESSAVG: 282600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282600 0 0 0 0 0 0 0 0 0 ENERGY: 282600 3933.1380 6665.8863 5425.9279 1258.0321 -42.4367 -1335.4712 0.0000 36663.8564 7163.7761 59732.7089 297.8827 52568.9328 59794.0267 297.6412 PRESSURE: 282700 0 0 0 0 0 0 0 0 0 GPRESSURE: 282700 0 0 0 0 0 0 0 0 0 PRESSAVG: 282700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282700 0 0 0 0 0 0 0 0 0 ENERGY: 282700 3911.6316 6699.1199 5398.5160 1206.1007 -43.0239 -1255.0306 0.0000 36626.5413 7207.6112 59751.4662 299.7054 52543.8550 59814.8756 299.8715 PRESSURE: 282800 0 0 0 0 0 0 0 0 0 GPRESSURE: 282800 0 0 0 0 0 0 0 0 0 PRESSAVG: 282800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282800 0 0 0 0 0 0 0 0 0 ENERGY: 282800 3894.9551 6631.1746 5399.1615 1197.1589 -44.3928 -1266.0121 0.0000 36630.6917 7207.9810 59650.7178 299.7208 52442.7368 59712.2016 299.2860 PRESSURE: 282900 0 0 0 0 0 0 0 0 0 GPRESSURE: 282900 0 0 0 0 0 0 0 0 0 PRESSAVG: 282900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282900 0 0 0 0 0 0 0 0 0 ENERGY: 282900 3885.9650 6611.4039 5421.5777 1245.9687 -45.1745 -1274.3248 0.0000 36647.4197 7122.5486 59615.3843 296.1684 52492.8357 59683.2629 297.6785 PRESSURE: 283000 0 0 0 0 0 0 0 0 0 GPRESSURE: 283000 0 0 0 0 0 0 0 0 0 PRESSAVG: 283000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283000 0 0 0 0 0 0 0 0 0 TIMING: 283000 CPU: 5769.24, 0.0204017/step Wall: 5793.81, 0.020491/step, 1.24654 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 283000 3867.9025 6684.6298 5431.6159 1210.4496 -45.5569 -1274.2194 0.0000 36636.7392 7132.7647 59644.3255 296.5932 52511.5608 59709.3439 296.9048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 283000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 283000 WRITING COORDINATES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 283100 0 0 0 0 0 0 0 0 0 GPRESSURE: 283100 0 0 0 0 0 0 0 0 0 PRESSAVG: 283100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283100 0 0 0 0 0 0 0 0 0 ENERGY: 283100 3886.3501 6625.6281 5412.9297 1208.5400 -43.3865 -1244.6448 0.0000 36631.9054 7217.6506 59694.9728 300.1229 52477.3222 59758.7450 298.5752 PRESSURE: 283200 0 0 0 0 0 0 0 0 0 GPRESSURE: 283200 0 0 0 0 0 0 0 0 0 PRESSAVG: 283200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283200 0 0 0 0 0 0 0 0 0 ENERGY: 283200 3986.4895 6683.2578 5376.6017 1216.5189 -42.9497 -1279.2445 0.0000 36617.6432 7164.8219 59723.1389 297.9262 52558.3169 59788.6266 298.6579 PRESSURE: 283300 0 0 0 0 0 0 0 0 0 GPRESSURE: 283300 0 0 0 0 0 0 0 0 0 PRESSAVG: 283300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283300 0 0 0 0 0 0 0 0 0 ENERGY: 283300 3971.5806 6623.9314 5419.0000 1269.3292 -41.4910 -1221.5693 0.0000 36585.3423 7117.3829 59723.5061 295.9536 52606.1232 59787.5924 298.5464 PRESSURE: 283400 0 0 0 0 0 0 0 0 0 GPRESSURE: 283400 0 0 0 0 0 0 0 0 0 PRESSAVG: 283400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283400 0 0 0 0 0 0 0 0 0 ENERGY: 283400 3957.7659 6687.7666 5401.2047 1235.4829 -43.1169 -1293.6581 0.0000 36605.9519 7206.5427 59757.9397 299.6610 52551.3971 59816.4050 299.9498 PRESSURE: 283500 0 0 0 0 0 0 0 0 0 GPRESSURE: 283500 0 0 0 0 0 0 0 0 0 PRESSAVG: 283500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283500 0 0 0 0 0 0 0 0 0 ENERGY: 283500 3923.5417 6690.1255 5336.7295 1245.4038 -44.4291 -1288.2802 0.0000 36611.9612 7224.7439 59699.7963 300.4178 52475.0524 59766.1687 299.2466 PRESSURE: 283600 0 0 0 0 0 0 0 0 0 GPRESSURE: 283600 0 0 0 0 0 0 0 0 0 PRESSAVG: 283600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283600 0 0 0 0 0 0 0 0 0 ENERGY: 283600 3863.7716 6634.4989 5338.0976 1228.2048 -44.9381 -1184.8552 0.0000 36618.3574 7193.6144 59646.7514 299.1234 52453.1371 59708.9147 298.9282 PRESSURE: 283700 0 0 0 0 0 0 0 0 0 GPRESSURE: 283700 0 0 0 0 0 0 0 0 0 PRESSAVG: 283700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283700 0 0 0 0 0 0 0 0 0 ENERGY: 283700 3975.6065 6668.0629 5348.3432 1227.0702 -44.1834 -1288.3793 0.0000 36649.3668 7172.3041 59708.1910 298.2373 52535.8869 59767.3855 299.0946 PRESSURE: 283800 0 0 0 0 0 0 0 0 0 GPRESSURE: 283800 0 0 0 0 0 0 0 0 0 PRESSAVG: 283800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283800 0 0 0 0 0 0 0 0 0 ENERGY: 283800 3931.7632 6711.6843 5378.8366 1240.4051 -44.1572 -1335.1186 0.0000 36661.2058 7151.1121 59695.7313 297.3561 52544.6192 59761.4970 298.2284 PRESSURE: 283900 0 0 0 0 0 0 0 0 0 GPRESSURE: 283900 0 0 0 0 0 0 0 0 0 PRESSAVG: 283900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283900 0 0 0 0 0 0 0 0 0 ENERGY: 283900 3978.2184 6603.6006 5417.2014 1209.1444 -42.1428 -1211.0286 0.0000 36621.2915 7081.9901 59658.2750 294.4819 52576.2850 59719.3579 298.2425 PRESSURE: 284000 0 0 0 0 0 0 0 0 0 GPRESSURE: 284000 0 0 0 0 0 0 0 0 0 PRESSAVG: 284000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284000 0 0 0 0 0 0 0 0 0 TIMING: 284000 CPU: 5789.64, 0.0203956/step Wall: 5814.29, 0.0204844/step, 1.24044 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 284000 3766.1409 6790.7798 5361.8775 1227.1975 -43.9712 -1197.0634 0.0000 36606.5902 7121.5596 59633.1109 296.1272 52511.5513 59693.1957 297.5820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 284000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 284000 WRITING COORDINATES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 284100 0 0 0 0 0 0 0 0 0 GPRESSURE: 284100 0 0 0 0 0 0 0 0 0 PRESSAVG: 284100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284100 0 0 0 0 0 0 0 0 0 ENERGY: 284100 3926.8033 6611.5668 5382.1996 1265.6917 -44.1424 -1293.9085 0.0000 36627.2033 7100.0883 59575.5020 295.2344 52475.4137 59641.9269 296.9920 PRESSURE: 284200 0 0 0 0 0 0 0 0 0 GPRESSURE: 284200 0 0 0 0 0 0 0 0 0 PRESSAVG: 284200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284200 0 0 0 0 0 0 0 0 0 ENERGY: 284200 3931.9970 6675.0808 5391.1553 1233.7271 -44.1346 -1266.5308 0.0000 36607.7003 7067.4388 59596.4340 293.8768 52528.9952 59661.5667 296.6386 LDB: ============= START OF LOAD BALANCING ============== 5820.55 LDB: ============== END OF LOAD BALANCING =============== 5820.55 LDB: =============== DONE WITH MIGRATION ================ 5820.55 PRESSURE: 284300 0 0 0 0 0 0 0 0 0 GPRESSURE: 284300 0 0 0 0 0 0 0 0 0 PRESSAVG: 284300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284300 0 0 0 0 0 0 0 0 0 ENERGY: 284300 3878.3814 6621.6698 5405.8508 1227.1306 -42.6854 -1304.6752 0.0000 36658.5554 7181.0171 59625.2444 298.5996 52444.2273 59697.7984 296.2600 LDB: ============= START OF LOAD BALANCING ============== 5822.61 LDB: ============== END OF LOAD BALANCING =============== 5822.61 LDB: =============== DONE WITH MIGRATION ================ 5822.61 PRESSURE: 284400 0 0 0 0 0 0 0 0 0 GPRESSURE: 284400 0 0 0 0 0 0 0 0 0 PRESSAVG: 284400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284400 0 0 0 0 0 0 0 0 0 ENERGY: 284400 3863.8814 6715.4462 5362.4148 1204.5673 -42.6807 -1336.5922 0.0000 36661.9386 7180.0744 59609.0499 298.5604 52428.9755 59675.4532 296.8796 PRESSURE: 284500 0 0 0 0 0 0 0 0 0 GPRESSURE: 284500 0 0 0 0 0 0 0 0 0 PRESSAVG: 284500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284500 0 0 0 0 0 0 0 0 0 ENERGY: 284500 3919.8590 6653.2319 5388.0064 1261.6903 -41.6569 -1266.7481 0.0000 36611.2344 6984.0826 59509.6996 290.4107 52525.6171 59568.5969 296.0384 PRESSURE: 284600 0 0 0 0 0 0 0 0 0 GPRESSURE: 284600 0 0 0 0 0 0 0 0 0 PRESSAVG: 284600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284600 0 0 0 0 0 0 0 0 0 ENERGY: 284600 3880.4397 6529.9829 5415.8470 1197.8713 -43.6730 -1193.3090 0.0000 36613.4022 7195.3541 59595.9151 299.1957 52400.5611 59656.0434 296.3478 PRESSURE: 284700 0 0 0 0 0 0 0 0 0 GPRESSURE: 284700 0 0 0 0 0 0 0 0 0 PRESSAVG: 284700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284700 0 0 0 0 0 0 0 0 0 ENERGY: 284700 3863.4350 6649.9430 5414.4746 1231.5157 -41.7543 -1301.5413 0.0000 36645.4018 7119.1779 59580.6523 296.0282 52461.4744 59645.6161 296.3496 PRESSURE: 284800 0 0 0 0 0 0 0 0 0 GPRESSURE: 284800 0 0 0 0 0 0 0 0 0 PRESSAVG: 284800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284800 0 0 0 0 0 0 0 0 0 ENERGY: 284800 3897.8694 6653.2093 5409.1339 1223.5138 -40.5433 -1308.8210 0.0000 36640.6325 7234.1040 59709.0986 300.8070 52474.9945 59777.3252 299.5124 PRESSURE: 284900 0 0 0 0 0 0 0 0 0 GPRESSURE: 284900 0 0 0 0 0 0 0 0 0 PRESSAVG: 284900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284900 0 0 0 0 0 0 0 0 0 ENERGY: 284900 3920.2163 6669.4309 5360.1440 1214.9089 -42.4891 -1236.0410 0.0000 36634.2798 7195.4619 59715.9117 299.2002 52520.4498 59778.4479 299.1238 PRESSURE: 285000 0 0 0 0 0 0 0 0 0 GPRESSURE: 285000 0 0 0 0 0 0 0 0 0 PRESSAVG: 285000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285000 0 0 0 0 0 0 0 0 0 TIMING: 285000 CPU: 5810, 0.0203649/step Wall: 5834.73, 0.0204428/step, 1.23225 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 285000 3956.5803 6564.5818 5343.8713 1250.4940 -42.2962 -1272.3099 0.0000 36635.2592 7249.9671 59686.1476 301.4667 52436.1805 59746.7236 298.7738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 285100 0 0 0 0 0 0 0 0 0 GPRESSURE: 285100 0 0 0 0 0 0 0 0 0 PRESSAVG: 285100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285100 0 0 0 0 0 0 0 0 0 ENERGY: 285100 3970.4583 6597.8647 5389.0152 1261.9990 -42.0837 -1217.1647 0.0000 36631.1902 7108.0535 59699.3325 295.5656 52591.2790 59758.2260 298.8315 PRESSURE: 285200 0 0 0 0 0 0 0 0 0 GPRESSURE: 285200 0 0 0 0 0 0 0 0 0 PRESSAVG: 285200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285200 0 0 0 0 0 0 0 0 0 ENERGY: 285200 3936.7632 6693.2922 5363.0569 1223.1083 -42.4557 -1234.1001 0.0000 36647.6163 7188.5149 59775.7960 298.9114 52587.2810 59830.3535 299.6025 PRESSURE: 285300 0 0 0 0 0 0 0 0 0 GPRESSURE: 285300 0 0 0 0 0 0 0 0 0 PRESSAVG: 285300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285300 0 0 0 0 0 0 0 0 0 ENERGY: 285300 3935.8238 6713.9470 5412.0071 1262.5372 -42.3281 -1338.1198 0.0000 36648.7436 7184.4656 59777.0764 298.7430 52592.6108 59840.4917 300.4125 PRESSURE: 285400 0 0 0 0 0 0 0 0 0 GPRESSURE: 285400 0 0 0 0 0 0 0 0 0 PRESSAVG: 285400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285400 0 0 0 0 0 0 0 0 0 ENERGY: 285400 3864.9138 6599.5768 5411.6591 1233.8757 -40.1725 -1205.1446 0.0000 36639.7429 7221.6795 59726.1308 300.2904 52504.4512 59789.9843 299.0505 PRESSURE: 285500 0 0 0 0 0 0 0 0 0 GPRESSURE: 285500 0 0 0 0 0 0 0 0 0 PRESSAVG: 285500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285500 0 0 0 0 0 0 0 0 0 ENERGY: 285500 3886.5693 6624.6673 5392.8868 1259.6471 -40.2819 -1295.4402 0.0000 36657.7381 7215.1745 59700.9610 300.0199 52485.7865 59767.7567 298.8379 PRESSURE: 285600 0 0 0 0 0 0 0 0 0 GPRESSURE: 285600 0 0 0 0 0 0 0 0 0 PRESSAVG: 285600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285600 0 0 0 0 0 0 0 0 0 ENERGY: 285600 3828.7637 6643.2033 5375.2198 1295.7708 -38.8495 -1254.9414 0.0000 36646.8669 7133.9784 59630.0120 296.6436 52496.0336 59693.5340 297.7532 PRESSURE: 285700 0 0 0 0 0 0 0 0 0 GPRESSURE: 285700 0 0 0 0 0 0 0 0 0 PRESSAVG: 285700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285700 0 0 0 0 0 0 0 0 0 ENERGY: 285700 3970.0117 6592.0371 5384.6999 1224.0869 -40.2092 -1261.0138 0.0000 36644.9208 7098.8367 59613.3701 295.1824 52514.5334 59666.2824 296.9869 PRESSURE: 285800 0 0 0 0 0 0 0 0 0 GPRESSURE: 285800 0 0 0 0 0 0 0 0 0 PRESSAVG: 285800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285800 0 0 0 0 0 0 0 0 0 ENERGY: 285800 3851.5825 6718.9615 5388.5327 1236.3308 -40.1478 -1300.9604 0.0000 36662.4105 7094.1318 59610.8414 294.9867 52516.7097 59678.3809 296.4416 PRESSURE: 285900 0 0 0 0 0 0 0 0 0 GPRESSURE: 285900 0 0 0 0 0 0 0 0 0 PRESSAVG: 285900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285900 0 0 0 0 0 0 0 0 0 ENERGY: 285900 3927.6511 6598.8549 5359.0626 1277.8984 -38.3151 -1300.5009 0.0000 36649.6268 7198.6139 59672.8915 299.3313 52474.2776 59738.1389 297.5663 PRESSURE: 286000 0 0 0 0 0 0 0 0 0 GPRESSURE: 286000 0 0 0 0 0 0 0 0 0 PRESSAVG: 286000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286000 0 0 0 0 0 0 0 0 0 TIMING: 286000 CPU: 5830.35, 0.0203474/step Wall: 5855.16, 0.0204256/step, 1.22553 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 286000 3935.3535 6643.5303 5461.4531 1245.6487 -38.2036 -1325.1990 0.0000 36617.7872 7089.7629 59630.1332 294.8051 52540.3702 59698.6972 298.2434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 286000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 286000 WRITING COORDINATES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286100 0 0 0 0 0 0 0 0 0 GPRESSURE: 286100 0 0 0 0 0 0 0 0 0 PRESSAVG: 286100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286100 0 0 0 0 0 0 0 0 0 ENERGY: 286100 3846.6179 6543.5730 5456.1870 1264.7056 -39.3060 -1242.9673 0.0000 36634.0668 7068.7706 59531.6475 293.9322 52462.8769 59597.6056 294.8354 PRESSURE: 286200 0 0 0 0 0 0 0 0 0 GPRESSURE: 286200 0 0 0 0 0 0 0 0 0 PRESSAVG: 286200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286200 0 0 0 0 0 0 0 0 0 ENERGY: 286200 3897.3357 6593.7380 5420.0813 1207.3194 -39.2472 -1305.5766 0.0000 36633.6487 7149.8243 59557.1238 297.3025 52407.2995 59623.5175 295.8583 PRESSURE: 286300 0 0 0 0 0 0 0 0 0 GPRESSURE: 286300 0 0 0 0 0 0 0 0 0 PRESSAVG: 286300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286300 0 0 0 0 0 0 0 0 0 ENERGY: 286300 3973.0457 6533.2105 5416.1938 1246.9518 -41.3010 -1304.0120 0.0000 36621.5241 7119.4271 59565.0400 296.0386 52445.6129 59634.5405 296.5166 PRESSURE: 286400 0 0 0 0 0 0 0 0 0 GPRESSURE: 286400 0 0 0 0 0 0 0 0 0 PRESSAVG: 286400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286400 0 0 0 0 0 0 0 0 0 ENERGY: 286400 3956.5783 6613.4612 5389.0520 1234.3224 -41.0374 -1254.7475 0.0000 36621.9134 7146.9269 59666.4693 297.1821 52519.5424 59727.8436 297.3594 PRESSURE: 286500 0 0 0 0 0 0 0 0 0 GPRESSURE: 286500 0 0 0 0 0 0 0 0 0 PRESSAVG: 286500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286500 0 0 0 0 0 0 0 0 0 ENERGY: 286500 3980.1570 6676.4931 5394.2682 1209.2061 -40.0289 -1246.9347 0.0000 36634.4697 7045.2806 59652.9111 292.9554 52607.6305 59714.7987 297.6613 PRESSURE: 286600 0 0 0 0 0 0 0 0 0 GPRESSURE: 286600 0 0 0 0 0 0 0 0 0 PRESSAVG: 286600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286600 0 0 0 0 0 0 0 0 0 ENERGY: 286600 3950.5876 6645.3582 5414.0085 1268.3491 -40.3377 -1298.8397 0.0000 36617.0199 7121.4697 59677.6158 296.1235 52556.1461 59735.7587 298.2555 PRESSURE: 286700 0 0 0 0 0 0 0 0 0 GPRESSURE: 286700 0 0 0 0 0 0 0 0 0 PRESSAVG: 286700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286700 0 0 0 0 0 0 0 0 0 ENERGY: 286700 3913.1630 6608.3633 5430.6240 1283.9408 -40.5474 -1313.9111 0.0000 36634.9501 7157.1283 59673.7110 297.6062 52516.5827 59741.5596 297.9749 PRESSURE: 286800 0 0 0 0 0 0 0 0 0 GPRESSURE: 286800 0 0 0 0 0 0 0 0 0 PRESSAVG: 286800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286800 0 0 0 0 0 0 0 0 0 ENERGY: 286800 3857.9009 6577.4103 5418.3914 1244.5339 -40.7274 -1276.3620 0.0000 36639.2679 7270.4923 59690.9073 302.3201 52420.4150 59758.8847 297.1610 PRESSURE: 286900 0 0 0 0 0 0 0 0 0 GPRESSURE: 286900 0 0 0 0 0 0 0 0 0 PRESSAVG: 286900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286900 0 0 0 0 0 0 0 0 0 ENERGY: 286900 3896.7257 6617.6008 5385.4398 1295.0905 -41.2771 -1268.3029 0.0000 36612.8891 7170.8750 59669.0408 298.1779 52498.1658 59732.3290 297.4508 PRESSURE: 287000 0 0 0 0 0 0 0 0 0 GPRESSURE: 287000 0 0 0 0 0 0 0 0 0 PRESSAVG: 287000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287000 0 0 0 0 0 0 0 0 0 TIMING: 287000 CPU: 5850.68, 0.0203367/step Wall: 5875.59, 0.0204359/step, 1.22048 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 287000 3859.8820 6622.9160 5384.9311 1232.6330 -42.4526 -1230.1680 0.0000 36620.3789 7287.5396 59735.6601 303.0290 52448.1204 59804.1202 299.7202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 287000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 287000 WRITING COORDINATES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 287100 0 0 0 0 0 0 0 0 0 GPRESSURE: 287100 0 0 0 0 0 0 0 0 0 PRESSAVG: 287100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287100 0 0 0 0 0 0 0 0 0 ENERGY: 287100 3929.7712 6710.2387 5422.6785 1232.3680 -41.9498 -1283.8579 0.0000 36593.3172 7267.1791 59829.7449 302.1824 52562.5659 59893.7315 299.8166 PRESSURE: 287200 0 0 0 0 0 0 0 0 0 GPRESSURE: 287200 0 0 0 0 0 0 0 0 0 PRESSAVG: 287200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287200 0 0 0 0 0 0 0 0 0 ENERGY: 287200 3983.5474 6613.1524 5439.7655 1227.4695 -42.1567 -1288.5519 0.0000 36604.8791 7233.9541 59772.0594 300.8008 52538.1054 59838.6627 301.0178 PRESSURE: 287300 0 0 0 0 0 0 0 0 0 GPRESSURE: 287300 0 0 0 0 0 0 0 0 0 PRESSAVG: 287300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287300 0 0 0 0 0 0 0 0 0 ENERGY: 287300 3909.4146 6727.0195 5423.0576 1236.8016 -41.1612 -1295.0405 0.0000 36598.3543 7197.2191 59755.6649 299.2733 52558.4458 59825.9331 300.6412 PRESSURE: 287400 0 0 0 0 0 0 0 0 0 GPRESSURE: 287400 0 0 0 0 0 0 0 0 0 PRESSAVG: 287400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287400 0 0 0 0 0 0 0 0 0 ENERGY: 287400 3950.9652 6589.8299 5402.2477 1288.5870 -43.1799 -1322.1699 0.0000 36632.4303 7167.5920 59666.3023 298.0413 52498.7103 59736.8836 299.6955 PRESSURE: 287500 0 0 0 0 0 0 0 0 0 GPRESSURE: 287500 0 0 0 0 0 0 0 0 0 PRESSAVG: 287500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287500 0 0 0 0 0 0 0 0 0 ENERGY: 287500 3990.5273 6629.1322 5402.4166 1230.2491 -41.0987 -1255.1765 0.0000 36654.0325 7194.3998 59804.4823 299.1561 52610.0824 59862.5135 298.8855 PRESSURE: 287600 0 0 0 0 0 0 0 0 0 GPRESSURE: 287600 0 0 0 0 0 0 0 0 0 PRESSAVG: 287600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287600 0 0 0 0 0 0 0 0 0 ENERGY: 287600 3903.3135 6684.4738 5388.1911 1242.6260 -41.8627 -1251.0731 0.0000 36642.4964 7225.3467 59793.5117 300.4429 52568.1650 59852.3640 300.3952 PRESSURE: 287700 0 0 0 0 0 0 0 0 0 GPRESSURE: 287700 0 0 0 0 0 0 0 0 0 PRESSAVG: 287700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287700 0 0 0 0 0 0 0 0 0 ENERGY: 287700 3907.9288 6719.2158 5411.4660 1263.4319 -40.0389 -1273.5263 0.0000 36634.8106 7094.2349 59717.5228 294.9910 52623.2879 59780.8951 299.7414 PRESSURE: 287800 0 0 0 0 0 0 0 0 0 GPRESSURE: 287800 0 0 0 0 0 0 0 0 0 PRESSAVG: 287800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287800 0 0 0 0 0 0 0 0 0 ENERGY: 287800 3867.7691 6702.9678 5389.3726 1206.8254 -41.9913 -1252.6304 0.0000 36648.5963 7174.9761 59695.8856 298.3484 52520.9094 59769.2058 299.5986 PRESSURE: 287900 0 0 0 0 0 0 0 0 0 GPRESSURE: 287900 0 0 0 0 0 0 0 0 0 PRESSAVG: 287900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287900 0 0 0 0 0 0 0 0 0 ENERGY: 287900 3908.2404 6729.7929 5411.1081 1193.3372 -42.9778 -1283.7792 0.0000 36627.6543 7139.4158 59682.7917 296.8697 52543.3759 59748.0039 298.3913 PRESSURE: 288000 0 0 0 0 0 0 0 0 0 GPRESSURE: 288000 0 0 0 0 0 0 0 0 0 PRESSAVG: 288000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288000 0 0 0 0 0 0 0 0 0 TIMING: 288000 CPU: 5871.04, 0.0203599/step Wall: 5896.03, 0.0204362/step, 1.21482 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 288000 3842.5289 6725.2872 5458.0480 1228.7420 -43.0862 -1259.1095 0.0000 36612.8834 7142.8287 59708.1225 297.0116 52565.2938 59765.8893 299.3525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 288000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 288000 WRITING COORDINATES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 288100 0 0 0 0 0 0 0 0 0 GPRESSURE: 288100 0 0 0 0 0 0 0 0 0 PRESSAVG: 288100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288100 0 0 0 0 0 0 0 0 0 ENERGY: 288100 3917.9883 6635.7388 5431.3595 1225.1469 -41.5403 -1281.2789 0.0000 36629.7793 7190.1407 59707.3344 298.9790 52517.1937 59769.1301 298.6935 PRESSURE: 288200 0 0 0 0 0 0 0 0 0 GPRESSURE: 288200 0 0 0 0 0 0 0 0 0 PRESSAVG: 288200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288200 0 0 0 0 0 0 0 0 0 ENERGY: 288200 3790.2459 6606.3914 5399.0632 1224.5923 -41.6903 -1193.1420 0.0000 36625.0933 7229.2699 59639.8237 300.6060 52410.5539 59705.8653 298.7602 LDB: ============= START OF LOAD BALANCING ============== 5902.3 LDB: ============== END OF LOAD BALANCING =============== 5902.3 LDB: =============== DONE WITH MIGRATION ================ 5902.3 PRESSURE: 288300 0 0 0 0 0 0 0 0 0 GPRESSURE: 288300 0 0 0 0 0 0 0 0 0 PRESSAVG: 288300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288300 0 0 0 0 0 0 0 0 0 ENERGY: 288300 3950.5658 6612.1275 5421.0028 1231.6559 -40.4837 -1299.4377 0.0000 36656.8184 7142.9549 59675.2038 297.0169 52532.2489 59742.9432 296.9690 LDB: ============= START OF LOAD BALANCING ============== 5904.36 LDB: ============== END OF LOAD BALANCING =============== 5904.36 LDB: =============== DONE WITH MIGRATION ================ 5904.36 PRESSURE: 288400 0 0 0 0 0 0 0 0 0 GPRESSURE: 288400 0 0 0 0 0 0 0 0 0 PRESSAVG: 288400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288400 0 0 0 0 0 0 0 0 0 ENERGY: 288400 3900.2637 6568.0741 5408.3655 1219.1461 -39.8979 -1246.8898 0.0000 36650.5979 7119.8659 59579.5255 296.0568 52459.6596 59643.9562 297.8578 PRESSURE: 288500 0 0 0 0 0 0 0 0 0 GPRESSURE: 288500 0 0 0 0 0 0 0 0 0 PRESSAVG: 288500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288500 0 0 0 0 0 0 0 0 0 ENERGY: 288500 3893.1721 6518.8336 5360.4945 1263.0368 -40.8052 -1263.3468 0.0000 36663.3091 7154.8683 59549.5624 297.5123 52394.6941 59611.5948 296.5271 PRESSURE: 288600 0 0 0 0 0 0 0 0 0 GPRESSURE: 288600 0 0 0 0 0 0 0 0 0 PRESSAVG: 288600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288600 0 0 0 0 0 0 0 0 0 ENERGY: 288600 3932.8314 6637.7004 5388.5899 1245.4547 -41.7582 -1332.4693 0.0000 36682.3284 7090.1872 59602.8644 294.8227 52512.6772 59669.8701 295.7436 PRESSURE: 288700 0 0 0 0 0 0 0 0 0 GPRESSURE: 288700 0 0 0 0 0 0 0 0 0 PRESSAVG: 288700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288700 0 0 0 0 0 0 0 0 0 ENERGY: 288700 3899.1142 6591.5007 5402.5226 1221.5265 -41.6520 -1319.6588 0.0000 36675.1339 7209.9889 59638.4759 299.8043 52428.4871 59695.7353 296.6705 PRESSURE: 288800 0 0 0 0 0 0 0 0 0 GPRESSURE: 288800 0 0 0 0 0 0 0 0 0 PRESSAVG: 288800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288800 0 0 0 0 0 0 0 0 0 ENERGY: 288800 3945.1974 6605.2397 5429.0617 1231.4024 -43.2939 -1228.6372 0.0000 36652.0879 7172.3982 59763.4562 298.2412 52591.0580 59826.0764 298.6117 PRESSURE: 288900 0 0 0 0 0 0 0 0 0 GPRESSURE: 288900 0 0 0 0 0 0 0 0 0 PRESSAVG: 288900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288900 0 0 0 0 0 0 0 0 0 ENERGY: 288900 3888.5834 6683.8819 5419.4728 1227.5136 -42.3213 -1238.0313 0.0000 36636.0621 7160.9444 59736.1055 297.7649 52575.1611 59803.0427 300.8677 PRESSURE: 289000 0 0 0 0 0 0 0 0 0 GPRESSURE: 289000 0 0 0 0 0 0 0 0 0 PRESSAVG: 289000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289000 0 0 0 0 0 0 0 0 0 TIMING: 289000 CPU: 5891.46, 0.0204144/step Wall: 5916.53, 0.020494/step, 1.21256 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 289000 3961.4620 6551.7768 5433.1958 1232.9639 -44.0953 -1198.4049 0.0000 36625.7652 7244.3872 59807.0507 301.2346 52562.6635 59868.5390 300.0425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 289000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 289000 WRITING COORDINATES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 289100 0 0 0 0 0 0 0 0 0 GPRESSURE: 289100 0 0 0 0 0 0 0 0 0 PRESSAVG: 289100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289100 0 0 0 0 0 0 0 0 0 ENERGY: 289100 3961.4860 6648.1987 5429.5773 1239.2101 -43.4245 -1259.6051 0.0000 36604.3470 7193.8517 59773.6410 299.1333 52579.7893 59839.0697 302.0305 PRESSURE: 289200 0 0 0 0 0 0 0 0 0 GPRESSURE: 289200 0 0 0 0 0 0 0 0 0 PRESSAVG: 289200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289200 0 0 0 0 0 0 0 0 0 ENERGY: 289200 3913.7711 6579.1571 5395.5795 1241.8192 -41.3135 -1222.3768 0.0000 36589.3074 7295.6568 59751.6008 303.3665 52455.9440 59818.8339 300.4831 PRESSURE: 289300 0 0 0 0 0 0 0 0 0 GPRESSURE: 289300 0 0 0 0 0 0 0 0 0 PRESSAVG: 289300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289300 0 0 0 0 0 0 0 0 0 ENERGY: 289300 3903.9579 6668.7686 5429.3082 1260.0264 -40.0997 -1270.4194 0.0000 36603.6029 7152.7091 59707.8540 297.4225 52555.1449 59775.5284 300.0283 PRESSURE: 289400 0 0 0 0 0 0 0 0 0 GPRESSURE: 289400 0 0 0 0 0 0 0 0 0 PRESSAVG: 289400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289400 0 0 0 0 0 0 0 0 0 ENERGY: 289400 3879.0608 6518.6048 5402.2101 1296.2612 -40.1895 -1215.6847 0.0000 36607.0183 7235.6725 59682.9535 300.8723 52447.2810 59744.1865 298.4382 PRESSURE: 289500 0 0 0 0 0 0 0 0 0 GPRESSURE: 289500 0 0 0 0 0 0 0 0 0 PRESSAVG: 289500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289500 0 0 0 0 0 0 0 0 0 ENERGY: 289500 3913.0696 6599.0151 5377.9925 1232.4738 -40.9675 -1212.3453 0.0000 36609.7077 7255.7067 59734.6526 301.7053 52478.9459 59799.0607 299.5495 PRESSURE: 289600 0 0 0 0 0 0 0 0 0 GPRESSURE: 289600 0 0 0 0 0 0 0 0 0 PRESSAVG: 289600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289600 0 0 0 0 0 0 0 0 0 ENERGY: 289600 3903.2025 6705.7267 5365.1124 1183.2442 -41.1088 -1312.4862 0.0000 36675.4620 7192.6996 59671.8525 299.0854 52479.1529 59740.1170 300.0514 PRESSURE: 289700 0 0 0 0 0 0 0 0 0 GPRESSURE: 289700 0 0 0 0 0 0 0 0 0 PRESSAVG: 289700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289700 0 0 0 0 0 0 0 0 0 ENERGY: 289700 3869.9768 6597.4608 5396.3109 1231.3059 -40.9419 -1277.7192 0.0000 36646.7168 7284.9560 59708.0661 302.9216 52423.1101 59772.3396 298.0807 PRESSURE: 289800 0 0 0 0 0 0 0 0 0 GPRESSURE: 289800 0 0 0 0 0 0 0 0 0 PRESSAVG: 289800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289800 0 0 0 0 0 0 0 0 0 ENERGY: 289800 3940.9741 6608.1894 5406.8251 1244.0264 -39.8462 -1280.8546 0.0000 36638.5068 7263.0870 59780.9079 302.0122 52517.8209 59843.1659 300.4492 PRESSURE: 289900 0 0 0 0 0 0 0 0 0 GPRESSURE: 289900 0 0 0 0 0 0 0 0 0 PRESSAVG: 289900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289900 0 0 0 0 0 0 0 0 0 ENERGY: 289900 3983.5219 6717.3934 5416.5536 1205.1911 -41.2026 -1319.2184 0.0000 36643.8427 7164.1800 59770.2617 297.8995 52606.0818 59832.9687 301.4226 PRESSURE: 290000 0 0 0 0 0 0 0 0 0 GPRESSURE: 290000 0 0 0 0 0 0 0 0 0 PRESSAVG: 290000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290000 0 0 0 0 0 0 0 0 0 TIMING: 290000 CPU: 5911.84, 0.0203857/step Wall: 5937.01, 0.0204811/step, 1.20611 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290000 3923.4210 6609.7038 5406.4645 1253.0458 -42.3924 -1201.4128 0.0000 36629.5167 7136.4690 59714.8158 296.7472 52578.3468 59764.8058 300.0406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 290100 0 0 0 0 0 0 0 0 0 GPRESSURE: 290100 0 0 0 0 0 0 0 0 0 PRESSAVG: 290100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290100 0 0 0 0 0 0 0 0 0 ENERGY: 290100 3935.4599 6805.5229 5361.1783 1184.0081 -43.2067 -1317.0053 0.0000 36632.8496 7315.7691 59874.5760 304.2028 52558.8068 59939.4266 300.5823 PRESSURE: 290200 0 0 0 0 0 0 0 0 0 GPRESSURE: 290200 0 0 0 0 0 0 0 0 0 PRESSAVG: 290200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290200 0 0 0 0 0 0 0 0 0 ENERGY: 290200 3981.4221 6699.7499 5401.8735 1256.8588 -42.3134 -1279.8877 0.0000 36624.0130 7189.5171 59831.2333 298.9530 52641.7161 59889.3845 302.2264 PRESSURE: 290300 0 0 0 0 0 0 0 0 0 GPRESSURE: 290300 0 0 0 0 0 0 0 0 0 PRESSAVG: 290300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290300 0 0 0 0 0 0 0 0 0 ENERGY: 290300 3935.6102 6690.4816 5385.3237 1246.8335 -41.4092 -1236.7943 0.0000 36595.2581 7184.6600 59759.9635 298.7511 52575.3036 59821.5074 300.6948 PRESSURE: 290400 0 0 0 0 0 0 0 0 0 GPRESSURE: 290400 0 0 0 0 0 0 0 0 0 PRESSAVG: 290400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290400 0 0 0 0 0 0 0 0 0 ENERGY: 290400 3947.1857 6621.7547 5390.9544 1238.2778 -41.7560 -1279.3545 0.0000 36614.3905 7257.5577 59749.0104 301.7823 52491.4526 59816.8444 300.3062 PRESSURE: 290500 0 0 0 0 0 0 0 0 0 GPRESSURE: 290500 0 0 0 0 0 0 0 0 0 PRESSAVG: 290500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290500 0 0 0 0 0 0 0 0 0 ENERGY: 290500 3937.5916 6542.4098 5407.4621 1219.0839 -40.8469 -1207.2713 0.0000 36641.2540 7211.2148 59710.8980 299.8553 52499.6832 59776.3278 300.3032 PRESSURE: 290600 0 0 0 0 0 0 0 0 0 GPRESSURE: 290600 0 0 0 0 0 0 0 0 0 PRESSAVG: 290600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290600 0 0 0 0 0 0 0 0 0 ENERGY: 290600 3892.9817 6658.9269 5431.2286 1252.5278 -43.2212 -1277.7100 0.0000 36637.2464 7142.4572 59694.4375 296.9962 52551.9803 59763.8284 298.9349 PRESSURE: 290700 0 0 0 0 0 0 0 0 0 GPRESSURE: 290700 0 0 0 0 0 0 0 0 0 PRESSAVG: 290700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290700 0 0 0 0 0 0 0 0 0 ENERGY: 290700 3958.7270 6602.7109 5419.0945 1214.7676 -43.7848 -1228.3478 0.0000 36618.6359 7242.7650 59784.5683 301.1672 52541.8033 59844.5325 300.1028 PRESSURE: 290800 0 0 0 0 0 0 0 0 0 GPRESSURE: 290800 0 0 0 0 0 0 0 0 0 PRESSAVG: 290800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290800 0 0 0 0 0 0 0 0 0 ENERGY: 290800 3981.5470 6693.2709 5400.1337 1213.1402 -43.9662 -1267.2526 0.0000 36666.9654 7183.5600 59827.3985 298.7053 52643.8385 59891.0337 300.8178 PRESSURE: 290900 0 0 0 0 0 0 0 0 0 GPRESSURE: 290900 0 0 0 0 0 0 0 0 0 PRESSAVG: 290900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290900 0 0 0 0 0 0 0 0 0 ENERGY: 290900 3925.4240 6636.0069 5417.0452 1233.5479 -43.2872 -1290.2854 0.0000 36653.7051 7261.6374 59793.7940 301.9519 52532.1566 59853.7423 301.3359 PRESSURE: 291000 0 0 0 0 0 0 0 0 0 GPRESSURE: 291000 0 0 0 0 0 0 0 0 0 PRESSAVG: 291000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291000 0 0 0 0 0 0 0 0 0 TIMING: 291000 CPU: 5932.21, 0.0203665/step Wall: 5957.46, 0.0204544/step, 1.19886 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 291000 4008.4475 6554.5734 5430.2328 1268.1737 -43.0401 -1272.9808 0.0000 36605.6808 7269.8877 59820.9750 302.2950 52551.0873 59885.1188 300.8425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 291000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 291000 WRITING COORDINATES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291100 0 0 0 0 0 0 0 0 0 GPRESSURE: 291100 0 0 0 0 0 0 0 0 0 PRESSAVG: 291100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291100 0 0 0 0 0 0 0 0 0 ENERGY: 291100 3853.2943 6752.6685 5391.5689 1215.2431 -41.3737 -1225.3181 0.0000 36614.2693 7225.1045 59785.4567 300.4328 52560.3522 59852.6617 301.1000 PRESSURE: 291200 0 0 0 0 0 0 0 0 0 GPRESSURE: 291200 0 0 0 0 0 0 0 0 0 PRESSAVG: 291200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291200 0 0 0 0 0 0 0 0 0 ENERGY: 291200 3917.6561 6778.4891 5374.0383 1216.5211 -41.2081 -1234.7536 0.0000 36609.0890 7129.7759 59749.6077 296.4689 52619.8318 59815.1894 300.6249 PRESSURE: 291300 0 0 0 0 0 0 0 0 0 GPRESSURE: 291300 0 0 0 0 0 0 0 0 0 PRESSAVG: 291300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291300 0 0 0 0 0 0 0 0 0 ENERGY: 291300 3939.2614 6669.9099 5390.3377 1264.4171 -41.8626 -1248.0701 0.0000 36631.6973 7177.3383 59783.0289 298.4466 52605.6906 59845.6498 299.9522 PRESSURE: 291400 0 0 0 0 0 0 0 0 0 GPRESSURE: 291400 0 0 0 0 0 0 0 0 0 PRESSAVG: 291400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291400 0 0 0 0 0 0 0 0 0 ENERGY: 291400 3925.0863 6630.0688 5374.2434 1230.5169 -43.0630 -1220.4703 0.0000 36606.2640 7257.1710 59759.8171 301.7662 52502.6462 59824.2011 301.3608 PRESSURE: 291500 0 0 0 0 0 0 0 0 0 GPRESSURE: 291500 0 0 0 0 0 0 0 0 0 PRESSAVG: 291500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291500 0 0 0 0 0 0 0 0 0 ENERGY: 291500 3915.8119 6593.7978 5425.3200 1243.5686 -42.9663 -1222.5561 0.0000 36613.7507 7148.6428 59675.3693 297.2534 52526.7265 59737.7129 299.0308 PRESSURE: 291600 0 0 0 0 0 0 0 0 0 GPRESSURE: 291600 0 0 0 0 0 0 0 0 0 PRESSAVG: 291600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291600 0 0 0 0 0 0 0 0 0 ENERGY: 291600 3869.5238 6722.5211 5421.8246 1237.9151 -42.1307 -1290.6972 0.0000 36590.3541 7192.4899 59701.8008 299.0766 52509.3109 59764.9200 299.1214 PRESSURE: 291700 0 0 0 0 0 0 0 0 0 GPRESSURE: 291700 0 0 0 0 0 0 0 0 0 PRESSAVG: 291700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291700 0 0 0 0 0 0 0 0 0 ENERGY: 291700 3950.3391 6674.5112 5447.3764 1210.6117 -42.6185 -1285.9523 0.0000 36587.2642 7281.6230 59823.1548 302.7830 52541.5318 59888.7473 301.2407 PRESSURE: 291800 0 0 0 0 0 0 0 0 0 GPRESSURE: 291800 0 0 0 0 0 0 0 0 0 PRESSAVG: 291800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291800 0 0 0 0 0 0 0 0 0 ENERGY: 291800 3949.5042 6576.0379 5443.4401 1234.3039 -41.6931 -1235.1696 0.0000 36580.6574 7217.5678 59724.6487 300.1194 52507.0809 59787.4989 300.3093 PRESSURE: 291900 0 0 0 0 0 0 0 0 0 GPRESSURE: 291900 0 0 0 0 0 0 0 0 0 PRESSAVG: 291900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291900 0 0 0 0 0 0 0 0 0 ENERGY: 291900 3914.2259 6678.2432 5405.9223 1244.5042 -42.4091 -1293.5890 0.0000 36596.0210 7205.9821 59708.9006 299.6377 52502.9186 59774.2749 298.4098 PRESSURE: 292000 0 0 0 0 0 0 0 0 0 GPRESSURE: 292000 0 0 0 0 0 0 0 0 0 PRESSAVG: 292000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292000 0 0 0 0 0 0 0 0 0 TIMING: 292000 CPU: 5952.6, 0.0203899/step Wall: 5977.93, 0.020466/step, 1.19385 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 292000 3920.3368 6688.4020 5384.7017 1259.5634 -39.5469 -1268.9388 0.0000 36587.6619 7162.5024 59694.6825 297.8297 52532.1801 59759.5786 299.1391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 292000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 292000 WRITING COORDINATES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 292100 0 0 0 0 0 0 0 0 0 GPRESSURE: 292100 0 0 0 0 0 0 0 0 0 PRESSAVG: 292100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292100 0 0 0 0 0 0 0 0 0 ENERGY: 292100 3890.1575 6620.6970 5373.3513 1196.1942 -39.1097 -1240.2840 0.0000 36598.0729 7153.7852 59552.8644 297.4672 52399.0792 59611.8167 297.0901 PRESSURE: 292200 0 0 0 0 0 0 0 0 0 GPRESSURE: 292200 0 0 0 0 0 0 0 0 0 PRESSAVG: 292200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292200 0 0 0 0 0 0 0 0 0 ENERGY: 292200 3973.1695 6639.1596 5382.4339 1248.2500 -39.9641 -1333.2770 0.0000 36616.8985 7124.1961 59610.8666 296.2369 52486.6705 59667.4367 296.6037 LDB: ============= START OF LOAD BALANCING ============== 5984.2 LDB: ============== END OF LOAD BALANCING =============== 5984.2 LDB: =============== DONE WITH MIGRATION ================ 5984.2 PRESSURE: 292300 0 0 0 0 0 0 0 0 0 GPRESSURE: 292300 0 0 0 0 0 0 0 0 0 PRESSAVG: 292300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292300 0 0 0 0 0 0 0 0 0 ENERGY: 292300 3983.7711 6604.3969 5425.9749 1227.4838 -39.8837 -1266.0950 0.0000 36577.4885 7083.9927 59597.1291 294.5651 52513.1364 59654.9410 296.6943 LDB: ============= START OF LOAD BALANCING ============== 5986.26 LDB: ============== END OF LOAD BALANCING =============== 5986.26 LDB: =============== DONE WITH MIGRATION ================ 5986.26 PRESSURE: 292400 0 0 0 0 0 0 0 0 0 GPRESSURE: 292400 0 0 0 0 0 0 0 0 0 PRESSAVG: 292400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292400 0 0 0 0 0 0 0 0 0 ENERGY: 292400 3837.8480 6723.5010 5402.4229 1212.5348 -40.4660 -1239.4747 0.0000 36578.0129 7103.5078 59577.8867 295.3766 52474.3788 59641.7507 298.2954 PRESSURE: 292500 0 0 0 0 0 0 0 0 0 GPRESSURE: 292500 0 0 0 0 0 0 0 0 0 PRESSAVG: 292500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292500 0 0 0 0 0 0 0 0 0 ENERGY: 292500 3884.6849 6670.5556 5463.7408 1211.2707 -40.4797 -1231.1035 0.0000 36557.1676 7033.7087 59549.5451 292.4742 52515.8364 59609.2799 296.9706 PRESSURE: 292600 0 0 0 0 0 0 0 0 0 GPRESSURE: 292600 0 0 0 0 0 0 0 0 0 PRESSAVG: 292600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292600 0 0 0 0 0 0 0 0 0 ENERGY: 292600 3955.5651 6582.9545 5420.9001 1195.8262 -39.2953 -1301.3980 0.0000 36577.4623 7168.1144 59560.1293 298.0631 52392.0149 59620.8473 296.1234 PRESSURE: 292700 0 0 0 0 0 0 0 0 0 GPRESSURE: 292700 0 0 0 0 0 0 0 0 0 PRESSAVG: 292700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292700 0 0 0 0 0 0 0 0 0 ENERGY: 292700 3975.7297 6619.3734 5407.0235 1221.4202 -40.2236 -1274.6852 0.0000 36577.8773 7070.9904 59557.5057 294.0245 52486.5153 59623.0278 296.3750 PRESSURE: 292800 0 0 0 0 0 0 0 0 0 GPRESSURE: 292800 0 0 0 0 0 0 0 0 0 PRESSAVG: 292800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292800 0 0 0 0 0 0 0 0 0 ENERGY: 292800 3978.7116 6561.5039 5419.8417 1237.8838 -40.8115 -1326.0842 0.0000 36619.7868 7148.5976 59599.4297 297.2515 52450.8320 59660.0348 297.8092 PRESSURE: 292900 0 0 0 0 0 0 0 0 0 GPRESSURE: 292900 0 0 0 0 0 0 0 0 0 PRESSAVG: 292900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292900 0 0 0 0 0 0 0 0 0 ENERGY: 292900 3871.3590 6617.3901 5457.8834 1233.5834 -39.3596 -1316.4439 0.0000 36629.8064 7205.4045 59659.6232 299.6137 52454.2187 59726.3690 298.4151 PRESSURE: 293000 0 0 0 0 0 0 0 0 0 GPRESSURE: 293000 0 0 0 0 0 0 0 0 0 PRESSAVG: 293000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293000 0 0 0 0 0 0 0 0 0 TIMING: 293000 CPU: 5973.03, 0.0204337/step Wall: 5998.44, 0.0205101/step, 1.19072 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 293000 3888.7142 6610.3677 5459.3730 1241.3645 -39.0176 -1297.0916 0.0000 36626.3253 7115.9406 59605.9763 295.8936 52490.0356 59670.2984 297.4123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 293000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 293000 WRITING COORDINATES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 293100 0 0 0 0 0 0 0 0 0 GPRESSURE: 293100 0 0 0 0 0 0 0 0 0 PRESSAVG: 293100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293100 0 0 0 0 0 0 0 0 0 ENERGY: 293100 3941.5571 6507.7397 5439.0896 1216.8293 -40.0902 -1246.7211 0.0000 36657.7696 7193.6017 59669.7758 299.1229 52476.1741 59727.4829 298.7024 PRESSURE: 293200 0 0 0 0 0 0 0 0 0 GPRESSURE: 293200 0 0 0 0 0 0 0 0 0 PRESSAVG: 293200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293200 0 0 0 0 0 0 0 0 0 ENERGY: 293200 3841.9466 6647.1854 5399.8271 1254.4819 -40.9830 -1262.7804 0.0000 36671.2886 7146.8136 59657.7797 297.1773 52510.9661 59716.4530 298.1800 PRESSURE: 293300 0 0 0 0 0 0 0 0 0 GPRESSURE: 293300 0 0 0 0 0 0 0 0 0 PRESSAVG: 293300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293300 0 0 0 0 0 0 0 0 0 ENERGY: 293300 3889.2439 6660.2430 5445.3838 1224.1699 -41.3052 -1234.1554 0.0000 36607.7478 7205.2067 59756.5346 299.6054 52551.3279 59810.7810 299.9131 PRESSURE: 293400 0 0 0 0 0 0 0 0 0 GPRESSURE: 293400 0 0 0 0 0 0 0 0 0 PRESSAVG: 293400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293400 0 0 0 0 0 0 0 0 0 ENERGY: 293400 3978.8357 6693.5246 5422.9543 1229.3485 -40.2922 -1278.9855 0.0000 36636.4495 7207.2111 59849.0460 299.6888 52641.8349 59909.0867 301.7810 PRESSURE: 293500 0 0 0 0 0 0 0 0 0 GPRESSURE: 293500 0 0 0 0 0 0 0 0 0 PRESSAVG: 293500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293500 0 0 0 0 0 0 0 0 0 ENERGY: 293500 3908.4733 6622.7280 5430.8768 1228.7764 -38.4450 -1274.0294 0.0000 36635.5959 7205.0292 59719.0053 299.5980 52513.9761 59778.8304 300.6888 PRESSURE: 293600 0 0 0 0 0 0 0 0 0 GPRESSURE: 293600 0 0 0 0 0 0 0 0 0 PRESSAVG: 293600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293600 0 0 0 0 0 0 0 0 0 ENERGY: 293600 3966.1867 6701.9147 5382.8523 1203.0109 -40.6030 -1217.3132 0.0000 36642.2182 7214.3356 59852.6023 299.9850 52638.2666 59912.7361 301.0767 PRESSURE: 293700 0 0 0 0 0 0 0 0 0 GPRESSURE: 293700 0 0 0 0 0 0 0 0 0 PRESSAVG: 293700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293700 0 0 0 0 0 0 0 0 0 ENERGY: 293700 3912.1839 6632.2214 5389.1382 1227.8845 -40.5674 -1233.9947 0.0000 36633.7993 7206.3481 59727.0133 299.6529 52520.6652 59786.1424 300.6425 PRESSURE: 293800 0 0 0 0 0 0 0 0 0 GPRESSURE: 293800 0 0 0 0 0 0 0 0 0 PRESSAVG: 293800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293800 0 0 0 0 0 0 0 0 0 ENERGY: 293800 3947.3954 6536.3095 5447.8894 1240.0993 -39.4294 -1268.8790 0.0000 36629.2721 7178.8459 59671.5033 298.5093 52492.6574 59733.4551 298.8617 PRESSURE: 293900 0 0 0 0 0 0 0 0 0 GPRESSURE: 293900 0 0 0 0 0 0 0 0 0 PRESSAVG: 293900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293900 0 0 0 0 0 0 0 0 0 ENERGY: 293900 3902.8485 6646.2931 5385.3387 1199.9026 -38.3846 -1277.5827 0.0000 36619.3272 7249.8691 59687.6119 301.4626 52437.7428 59752.8392 298.6662 PRESSURE: 294000 0 0 0 0 0 0 0 0 0 GPRESSURE: 294000 0 0 0 0 0 0 0 0 0 PRESSAVG: 294000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294000 0 0 0 0 0 0 0 0 0 TIMING: 294000 CPU: 5993.41, 0.0203772/step Wall: 6018.93, 0.0204959/step, 1.18421 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 294000 3944.8783 6520.4081 5416.9857 1244.4153 -39.8384 -1233.2699 0.0000 36624.0234 7203.9699 59681.5725 299.5540 52477.6026 59747.9809 299.0575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 294000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 294000 WRITING COORDINATES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 294100 0 0 0 0 0 0 0 0 0 GPRESSURE: 294100 0 0 0 0 0 0 0 0 0 PRESSAVG: 294100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294100 0 0 0 0 0 0 0 0 0 ENERGY: 294100 3972.0780 6630.4421 5413.1550 1234.2516 -40.6732 -1309.2950 0.0000 36617.3771 7183.0633 59700.3989 298.6847 52517.3356 59761.9793 298.0254 PRESSURE: 294200 0 0 0 0 0 0 0 0 0 GPRESSURE: 294200 0 0 0 0 0 0 0 0 0 PRESSAVG: 294200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294200 0 0 0 0 0 0 0 0 0 ENERGY: 294200 3854.5097 6640.2271 5415.4008 1215.3842 -40.2311 -1269.7996 0.0000 36595.1896 7306.1781 59716.8588 303.8040 52410.6807 59784.2672 299.5147 PRESSURE: 294300 0 0 0 0 0 0 0 0 0 GPRESSURE: 294300 0 0 0 0 0 0 0 0 0 PRESSAVG: 294300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294300 0 0 0 0 0 0 0 0 0 ENERGY: 294300 3905.8176 6607.7468 5413.1539 1250.4612 -39.3428 -1259.8608 0.0000 36600.5901 7252.2512 59730.8171 301.5616 52478.5659 59796.4341 299.5775 PRESSURE: 294400 0 0 0 0 0 0 0 0 0 GPRESSURE: 294400 0 0 0 0 0 0 0 0 0 PRESSAVG: 294400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294400 0 0 0 0 0 0 0 0 0 ENERGY: 294400 3947.1405 6653.1368 5443.1021 1237.8925 -38.3155 -1311.2998 0.0000 36596.5482 7245.6019 59773.8067 301.2851 52528.2048 59833.9576 301.4365 PRESSURE: 294500 0 0 0 0 0 0 0 0 0 GPRESSURE: 294500 0 0 0 0 0 0 0 0 0 PRESSAVG: 294500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294500 0 0 0 0 0 0 0 0 0 ENERGY: 294500 3917.1144 6604.8877 5434.8420 1226.6749 -39.6362 -1235.8580 0.0000 36638.5220 7208.8045 59755.3514 299.7550 52546.5469 59818.8592 300.1150 PRESSURE: 294600 0 0 0 0 0 0 0 0 0 GPRESSURE: 294600 0 0 0 0 0 0 0 0 0 PRESSAVG: 294600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294600 0 0 0 0 0 0 0 0 0 ENERGY: 294600 3848.6816 6656.9742 5465.3904 1255.9530 -41.4678 -1289.5613 0.0000 36623.6087 7218.4917 59738.0704 300.1578 52519.5787 59810.5037 299.0381 PRESSURE: 294700 0 0 0 0 0 0 0 0 0 GPRESSURE: 294700 0 0 0 0 0 0 0 0 0 PRESSAVG: 294700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294700 0 0 0 0 0 0 0 0 0 ENERGY: 294700 3925.2955 6589.2386 5465.5386 1241.5312 -40.0822 -1280.1884 0.0000 36585.0648 7239.8295 59726.2275 301.0451 52486.3980 59789.3922 300.4697 PRESSURE: 294800 0 0 0 0 0 0 0 0 0 GPRESSURE: 294800 0 0 0 0 0 0 0 0 0 PRESSAVG: 294800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294800 0 0 0 0 0 0 0 0 0 ENERGY: 294800 3864.2860 6515.0628 5438.9823 1254.1360 -41.0564 -1223.8846 0.0000 36589.6471 7313.5612 59710.7344 304.1110 52397.1732 59773.7888 300.9830 PRESSURE: 294900 0 0 0 0 0 0 0 0 0 GPRESSURE: 294900 0 0 0 0 0 0 0 0 0 PRESSAVG: 294900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294900 0 0 0 0 0 0 0 0 0 ENERGY: 294900 3943.3489 6556.9616 5465.3206 1255.6180 -42.6493 -1230.9200 0.0000 36598.5223 7280.4318 59826.6339 302.7334 52546.2021 59893.4478 301.1822 PRESSURE: 295000 0 0 0 0 0 0 0 0 0 GPRESSURE: 295000 0 0 0 0 0 0 0 0 0 PRESSAVG: 295000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295000 0 0 0 0 0 0 0 0 0 TIMING: 295000 CPU: 6013.8, 0.0203904/step Wall: 6039.4, 0.0204712/step, 1.1771 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 295000 3956.3559 6705.1120 5454.7631 1232.0795 -41.7720 -1300.4865 0.0000 36580.2232 7118.9981 59705.2733 296.0207 52586.2752 59761.8061 300.8498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 295100 0 0 0 0 0 0 0 0 0 GPRESSURE: 295100 0 0 0 0 0 0 0 0 0 PRESSAVG: 295100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295100 0 0 0 0 0 0 0 0 0 ENERGY: 295100 3956.8288 6696.9423 5404.8540 1202.3476 -41.7360 -1290.5452 0.0000 36599.8348 7194.2151 59722.7414 299.1484 52528.5263 59787.0172 299.6318 PRESSURE: 295200 0 0 0 0 0 0 0 0 0 GPRESSURE: 295200 0 0 0 0 0 0 0 0 0 PRESSAVG: 295200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295200 0 0 0 0 0 0 0 0 0 ENERGY: 295200 3965.3373 6585.1131 5479.1243 1213.4251 -42.0825 -1244.2853 0.0000 36587.7389 7202.2801 59746.6510 299.4837 52544.3709 59812.0686 299.6486 PRESSURE: 295300 0 0 0 0 0 0 0 0 0 GPRESSURE: 295300 0 0 0 0 0 0 0 0 0 PRESSAVG: 295300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295300 0 0 0 0 0 0 0 0 0 ENERGY: 295300 3856.1725 6756.8295 5402.2654 1237.0277 -43.1543 -1293.9267 0.0000 36585.1479 7237.7222 59738.0841 300.9575 52500.3619 59801.5853 300.0013 PRESSURE: 295400 0 0 0 0 0 0 0 0 0 GPRESSURE: 295400 0 0 0 0 0 0 0 0 0 PRESSAVG: 295400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295400 0 0 0 0 0 0 0 0 0 ENERGY: 295400 3888.5687 6735.1136 5379.1636 1196.9577 -40.2530 -1216.5372 0.0000 36598.4961 7125.8550 59667.3644 296.3058 52541.5095 59727.4669 299.6625 PRESSURE: 295500 0 0 0 0 0 0 0 0 0 GPRESSURE: 295500 0 0 0 0 0 0 0 0 0 PRESSAVG: 295500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295500 0 0 0 0 0 0 0 0 0 ENERGY: 295500 3891.9279 6772.0710 5376.0058 1180.3696 -39.7153 -1198.8586 0.0000 36606.1382 7200.5858 59788.5243 299.4133 52587.9385 59852.7203 300.0971 PRESSURE: 295600 0 0 0 0 0 0 0 0 0 GPRESSURE: 295600 0 0 0 0 0 0 0 0 0 PRESSAVG: 295600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295600 0 0 0 0 0 0 0 0 0 ENERGY: 295600 3886.6716 6735.1320 5403.7147 1259.1462 -43.2619 -1249.0454 0.0000 36630.7661 7182.3295 59805.4528 298.6542 52623.1233 59866.0093 300.6037 PRESSURE: 295700 0 0 0 0 0 0 0 0 0 GPRESSURE: 295700 0 0 0 0 0 0 0 0 0 PRESSAVG: 295700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295700 0 0 0 0 0 0 0 0 0 ENERGY: 295700 3905.1778 6680.1829 5392.5565 1234.8468 -41.8036 -1308.0123 0.0000 36637.7567 7286.4304 59787.1349 302.9829 52500.7046 59860.5462 301.4106 PRESSURE: 295800 0 0 0 0 0 0 0 0 0 GPRESSURE: 295800 0 0 0 0 0 0 0 0 0 PRESSAVG: 295800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295800 0 0 0 0 0 0 0 0 0 ENERGY: 295800 3938.8642 6649.4223 5401.0027 1271.5171 -40.1182 -1281.5596 0.0000 36618.9547 7255.3418 59813.4250 301.6901 52558.0831 59877.2679 301.6637 PRESSURE: 295900 0 0 0 0 0 0 0 0 0 GPRESSURE: 295900 0 0 0 0 0 0 0 0 0 PRESSAVG: 295900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295900 0 0 0 0 0 0 0 0 0 ENERGY: 295900 3924.6536 6637.0167 5377.4220 1203.2270 -41.0040 -1203.7540 0.0000 36611.6337 7376.5587 59885.7537 306.7306 52509.1950 59947.5547 303.0000 PRESSURE: 296000 0 0 0 0 0 0 0 0 0 GPRESSURE: 296000 0 0 0 0 0 0 0 0 0 PRESSAVG: 296000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296000 0 0 0 0 0 0 0 0 0 TIMING: 296000 CPU: 6034.24, 0.0204386/step Wall: 6059.92, 0.020516/step, 1.17397 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 296000 3976.9790 6674.6837 5429.0495 1192.9369 -40.8754 -1277.5259 0.0000 36622.4160 7203.5389 59781.2027 299.5361 52577.6638 59844.9233 301.9055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 296000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 296000 WRITING COORDINATES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 296100 0 0 0 0 0 0 0 0 0 GPRESSURE: 296100 0 0 0 0 0 0 0 0 0 PRESSAVG: 296100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296100 0 0 0 0 0 0 0 0 0 ENERGY: 296100 3964.6384 6668.0281 5416.2998 1224.5702 -41.9089 -1275.3668 0.0000 36622.7130 7250.7292 59829.7032 301.4983 52578.9740 59897.2355 300.7547 PRESSURE: 296200 0 0 0 0 0 0 0 0 0 GPRESSURE: 296200 0 0 0 0 0 0 0 0 0 PRESSAVG: 296200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296200 0 0 0 0 0 0 0 0 0 ENERGY: 296200 3810.1376 6669.4753 5399.9721 1218.4527 -41.0010 -1240.4574 0.0000 36624.8449 7340.3371 59781.7613 305.2244 52441.4241 59851.3660 301.1036 LDB: ============= START OF LOAD BALANCING ============== 6066.18 LDB: ============== END OF LOAD BALANCING =============== 6066.18 LDB: =============== DONE WITH MIGRATION ================ 6066.18 PRESSURE: 296300 0 0 0 0 0 0 0 0 0 GPRESSURE: 296300 0 0 0 0 0 0 0 0 0 PRESSAVG: 296300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296300 0 0 0 0 0 0 0 0 0 ENERGY: 296300 3809.4135 6748.3235 5386.2072 1190.5867 -40.6928 -1254.3521 0.0000 36650.2916 7312.7675 59802.5452 304.0780 52489.7777 59861.8797 300.3638 LDB: ============= START OF LOAD BALANCING ============== 6068.23 LDB: ============== END OF LOAD BALANCING =============== 6068.23 LDB: =============== DONE WITH MIGRATION ================ 6068.23 PRESSURE: 296400 0 0 0 0 0 0 0 0 0 GPRESSURE: 296400 0 0 0 0 0 0 0 0 0 PRESSAVG: 296400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296400 0 0 0 0 0 0 0 0 0 ENERGY: 296400 3928.7322 6653.3195 5392.7055 1255.5247 -39.8745 -1211.0171 0.0000 36647.1987 7175.0157 59801.6048 298.3500 52626.5891 59869.1586 300.4819 PRESSURE: 296500 0 0 0 0 0 0 0 0 0 GPRESSURE: 296500 0 0 0 0 0 0 0 0 0 PRESSAVG: 296500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296500 0 0 0 0 0 0 0 0 0 ENERGY: 296500 3912.2983 6723.2196 5390.8332 1261.3097 -41.8297 -1332.0905 0.0000 36636.4340 7225.4860 59775.6606 300.4487 52550.1746 59838.1721 301.6653 PRESSURE: 296600 0 0 0 0 0 0 0 0 0 GPRESSURE: 296600 0 0 0 0 0 0 0 0 0 PRESSAVG: 296600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296600 0 0 0 0 0 0 0 0 0 ENERGY: 296600 3886.3046 6680.0729 5404.6960 1244.6926 -43.6262 -1217.5267 0.0000 36607.0978 7214.1190 59775.8301 299.9760 52561.7111 59830.3880 301.2648 PRESSURE: 296700 0 0 0 0 0 0 0 0 0 GPRESSURE: 296700 0 0 0 0 0 0 0 0 0 PRESSAVG: 296700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296700 0 0 0 0 0 0 0 0 0 ENERGY: 296700 3913.0618 6674.7186 5459.3337 1249.6618 -41.3202 -1332.1539 0.0000 36660.0832 7166.9608 59750.3458 298.0151 52583.3850 59807.6553 300.6770 PRESSURE: 296800 0 0 0 0 0 0 0 0 0 GPRESSURE: 296800 0 0 0 0 0 0 0 0 0 PRESSAVG: 296800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296800 0 0 0 0 0 0 0 0 0 ENERGY: 296800 3838.9331 6645.6559 5424.5945 1231.2087 -40.9674 -1245.4168 0.0000 36638.2909 7244.4080 59736.7067 301.2355 52492.2987 59802.1544 299.4432 PRESSURE: 296900 0 0 0 0 0 0 0 0 0 GPRESSURE: 296900 0 0 0 0 0 0 0 0 0 PRESSAVG: 296900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296900 0 0 0 0 0 0 0 0 0 ENERGY: 296900 3859.0606 6598.4695 5405.7357 1295.7172 -41.7784 -1245.2395 0.0000 36644.6021 7302.5782 59819.1453 303.6543 52516.5671 59883.2697 300.6351 PRESSURE: 297000 0 0 0 0 0 0 0 0 0 GPRESSURE: 297000 0 0 0 0 0 0 0 0 0 PRESSAVG: 297000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297000 0 0 0 0 0 0 0 0 0 TIMING: 297000 CPU: 6054.63, 0.02039/step Wall: 6080.39, 0.020467/step, 1.16548 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 297000 3903.0422 6739.7302 5468.8717 1237.0929 -42.2474 -1331.4788 0.0000 36641.0500 7227.8398 59843.9006 300.5466 52616.0607 59912.2612 301.9537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 297000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 297000 WRITING COORDINATES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 297100 0 0 0 0 0 0 0 0 0 GPRESSURE: 297100 0 0 0 0 0 0 0 0 0 PRESSAVG: 297100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297100 0 0 0 0 0 0 0 0 0 ENERGY: 297100 3918.5492 6678.2900 5451.0171 1254.8371 -41.7031 -1287.9615 0.0000 36634.7518 7154.0182 59761.7987 297.4769 52607.7806 59831.1820 300.8755 PRESSURE: 297200 0 0 0 0 0 0 0 0 0 GPRESSURE: 297200 0 0 0 0 0 0 0 0 0 PRESSAVG: 297200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297200 0 0 0 0 0 0 0 0 0 ENERGY: 297200 3864.4951 6602.7680 5445.4694 1233.5162 -40.3893 -1294.8024 0.0000 36626.5884 7328.1223 59765.7678 304.7165 52437.6455 59830.0648 300.4195 PRESSURE: 297300 0 0 0 0 0 0 0 0 0 GPRESSURE: 297300 0 0 0 0 0 0 0 0 0 PRESSAVG: 297300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297300 0 0 0 0 0 0 0 0 0 ENERGY: 297300 3912.0147 6658.6967 5417.5225 1257.0781 -41.8321 -1222.0370 0.0000 36614.7386 7176.3051 59772.4867 298.4037 52596.1815 59838.1168 300.7863 PRESSURE: 297400 0 0 0 0 0 0 0 0 0 GPRESSURE: 297400 0 0 0 0 0 0 0 0 0 PRESSAVG: 297400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297400 0 0 0 0 0 0 0 0 0 ENERGY: 297400 3873.6286 6662.0439 5435.2467 1236.6056 -41.9343 -1293.0863 0.0000 36614.2363 7233.3925 59720.1329 300.7774 52486.7405 59786.5438 300.3651 PRESSURE: 297500 0 0 0 0 0 0 0 0 0 GPRESSURE: 297500 0 0 0 0 0 0 0 0 0 PRESSAVG: 297500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297500 0 0 0 0 0 0 0 0 0 ENERGY: 297500 3956.8451 6640.9823 5387.2312 1251.4465 -41.8866 -1291.3909 0.0000 36643.9206 7199.6403 59746.7885 299.3740 52547.1482 59812.7013 299.4597 PRESSURE: 297600 0 0 0 0 0 0 0 0 0 GPRESSURE: 297600 0 0 0 0 0 0 0 0 0 PRESSAVG: 297600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297600 0 0 0 0 0 0 0 0 0 ENERGY: 297600 3889.0763 6585.9086 5383.6337 1299.7923 -40.0873 -1152.1625 0.0000 36601.6550 7196.6350 59764.4513 299.2490 52567.8163 59829.1246 300.5174 PRESSURE: 297700 0 0 0 0 0 0 0 0 0 GPRESSURE: 297700 0 0 0 0 0 0 0 0 0 PRESSAVG: 297700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297700 0 0 0 0 0 0 0 0 0 ENERGY: 297700 3823.6716 6684.7523 5380.3028 1290.3926 -39.6289 -1163.0894 0.0000 36590.8146 7171.8885 59739.1044 298.2200 52567.2159 59800.1030 300.1451 PRESSURE: 297800 0 0 0 0 0 0 0 0 0 GPRESSURE: 297800 0 0 0 0 0 0 0 0 0 PRESSAVG: 297800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297800 0 0 0 0 0 0 0 0 0 ENERGY: 297800 4007.3962 6657.6942 5358.1215 1239.7488 -39.8437 -1260.6708 0.0000 36644.5207 7163.8184 59770.7852 297.8844 52606.9668 59830.1501 300.0721 PRESSURE: 297900 0 0 0 0 0 0 0 0 0 GPRESSURE: 297900 0 0 0 0 0 0 0 0 0 PRESSAVG: 297900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297900 0 0 0 0 0 0 0 0 0 ENERGY: 297900 3927.1839 6637.9261 5330.8666 1228.9118 -42.0758 -1225.8583 0.0000 36631.5587 7353.6460 59842.1591 305.7778 52488.5132 59907.8967 301.9538 PRESSURE: 298000 0 0 0 0 0 0 0 0 0 GPRESSURE: 298000 0 0 0 0 0 0 0 0 0 PRESSAVG: 298000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298000 0 0 0 0 0 0 0 0 0 TIMING: 298000 CPU: 6074.99, 0.020356/step Wall: 6100.84, 0.0204537/step, 1.15904 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 298000 3959.8807 6651.0117 5399.0831 1234.2858 -42.9572 -1264.9379 0.0000 36627.1004 7211.0381 59774.5048 299.8479 52563.4666 59833.7477 301.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 298000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 298000 WRITING COORDINATES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 298100 0 0 0 0 0 0 0 0 0 GPRESSURE: 298100 0 0 0 0 0 0 0 0 0 PRESSAVG: 298100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298100 0 0 0 0 0 0 0 0 0 ENERGY: 298100 3913.4227 6672.0009 5386.2063 1251.4029 -41.0552 -1291.1536 0.0000 36620.3968 7212.0496 59723.2705 299.8900 52511.2209 59785.3593 300.3721 PRESSURE: 298200 0 0 0 0 0 0 0 0 0 GPRESSURE: 298200 0 0 0 0 0 0 0 0 0 PRESSAVG: 298200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298200 0 0 0 0 0 0 0 0 0 ENERGY: 298200 3932.2027 6647.0080 5393.0089 1246.5636 -41.2962 -1237.8188 0.0000 36606.4375 7074.9252 59621.0309 294.1881 52546.1057 59685.1740 299.2118 PRESSURE: 298300 0 0 0 0 0 0 0 0 0 GPRESSURE: 298300 0 0 0 0 0 0 0 0 0 PRESSAVG: 298300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298300 0 0 0 0 0 0 0 0 0 ENERGY: 298300 3944.2137 6645.7906 5368.0670 1214.7705 -39.7164 -1260.4665 0.0000 36621.1101 7125.7972 59619.5662 296.3034 52493.7690 59675.4879 298.1982 PRESSURE: 298400 0 0 0 0 0 0 0 0 0 GPRESSURE: 298400 0 0 0 0 0 0 0 0 0 PRESSAVG: 298400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298400 0 0 0 0 0 0 0 0 0 ENERGY: 298400 3848.9434 6619.5025 5430.5685 1217.2321 -38.3534 -1176.0799 0.0000 36611.3975 7208.1223 59721.3330 299.7267 52513.2107 59789.3543 298.8348 PRESSURE: 298500 0 0 0 0 0 0 0 0 0 GPRESSURE: 298500 0 0 0 0 0 0 0 0 0 PRESSAVG: 298500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298500 0 0 0 0 0 0 0 0 0 ENERGY: 298500 3931.5823 6636.9501 5420.1625 1224.5776 -39.8841 -1221.2522 0.0000 36593.3651 7228.5635 59774.0648 300.5767 52545.5013 59835.6562 299.1458 PRESSURE: 298600 0 0 0 0 0 0 0 0 0 GPRESSURE: 298600 0 0 0 0 0 0 0 0 0 PRESSAVG: 298600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298600 0 0 0 0 0 0 0 0 0 ENERGY: 298600 3831.8499 6772.6765 5452.1171 1249.6342 -41.5120 -1252.2139 0.0000 36577.6542 7225.4260 59815.6319 300.4462 52590.2059 59879.6001 301.2869 PRESSURE: 298700 0 0 0 0 0 0 0 0 0 GPRESSURE: 298700 0 0 0 0 0 0 0 0 0 PRESSAVG: 298700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298700 0 0 0 0 0 0 0 0 0 ENERGY: 298700 3848.9910 6712.4982 5426.2246 1249.9395 -41.2592 -1225.1920 0.0000 36614.6448 7187.9431 59773.7899 298.8876 52585.8469 59836.4557 301.3817 PRESSURE: 298800 0 0 0 0 0 0 0 0 0 GPRESSURE: 298800 0 0 0 0 0 0 0 0 0 PRESSAVG: 298800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298800 0 0 0 0 0 0 0 0 0 ENERGY: 298800 3964.5612 6572.0278 5433.5144 1274.7501 -43.4232 -1293.3670 0.0000 36625.3373 7269.4246 59802.8251 302.2757 52533.4005 59860.3955 301.3524 PRESSURE: 298900 0 0 0 0 0 0 0 0 0 GPRESSURE: 298900 0 0 0 0 0 0 0 0 0 PRESSAVG: 298900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298900 0 0 0 0 0 0 0 0 0 ENERGY: 298900 3854.3923 6693.7801 5450.8209 1204.7705 -42.9647 -1287.4151 0.0000 36644.5209 7222.0254 59739.9304 300.3048 52517.9050 59798.9365 300.9688 PRESSURE: 299000 0 0 0 0 0 0 0 0 0 GPRESSURE: 299000 0 0 0 0 0 0 0 0 0 PRESSAVG: 299000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299000 0 0 0 0 0 0 0 0 0 TIMING: 299000 CPU: 6095.4, 0.020415/step Wall: 6121.33, 0.0204933/step, 1.1556 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 299000 3856.8880 6688.9501 5454.4922 1223.3294 -40.8853 -1239.6744 0.0000 36612.9189 7175.8401 59731.8591 298.3843 52556.0190 59794.6386 299.4670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 299000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 299000 WRITING COORDINATES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 299100 0 0 0 0 0 0 0 0 0 GPRESSURE: 299100 0 0 0 0 0 0 0 0 0 PRESSAVG: 299100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299100 0 0 0 0 0 0 0 0 0 ENERGY: 299100 4005.1632 6626.3830 5433.2803 1257.0527 -41.5517 -1287.5862 0.0000 36616.5096 7098.3055 59707.5564 295.1603 52609.2509 59767.6955 299.6728 PRESSURE: 299200 0 0 0 0 0 0 0 0 0 GPRESSURE: 299200 0 0 0 0 0 0 0 0 0 PRESSAVG: 299200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299200 0 0 0 0 0 0 0 0 0 ENERGY: 299200 3916.1990 6675.7555 5385.1535 1258.3495 -41.6946 -1276.2273 0.0000 36605.2641 7156.1937 59678.9934 297.5674 52522.7996 59735.9202 299.5278 PRESSURE: 299300 0 0 0 0 0 0 0 0 0 GPRESSURE: 299300 0 0 0 0 0 0 0 0 0 PRESSAVG: 299300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299300 0 0 0 0 0 0 0 0 0 ENERGY: 299300 3910.1578 6629.1836 5408.4969 1222.3180 -40.6189 -1274.3384 0.0000 36623.2145 7165.9223 59644.3358 297.9719 52478.4135 59706.1405 298.6905 PRESSURE: 299400 0 0 0 0 0 0 0 0 0 GPRESSURE: 299400 0 0 0 0 0 0 0 0 0 PRESSAVG: 299400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299400 0 0 0 0 0 0 0 0 0 ENERGY: 299400 3903.6028 6597.1755 5439.5915 1222.6758 -42.4607 -1314.0497 0.0000 36633.1748 7131.2391 59570.9491 296.5297 52439.7100 59634.9779 298.0530 PRESSURE: 299500 0 0 0 0 0 0 0 0 0 GPRESSURE: 299500 0 0 0 0 0 0 0 0 0 PRESSAVG: 299500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299500 0 0 0 0 0 0 0 0 0 ENERGY: 299500 3884.6578 6795.4135 5373.2076 1201.0671 -42.1196 -1259.7864 0.0000 36613.0365 7170.9398 59736.4163 298.1806 52565.4765 59799.1209 298.2207 PRESSURE: 299600 0 0 0 0 0 0 0 0 0 GPRESSURE: 299600 0 0 0 0 0 0 0 0 0 PRESSAVG: 299600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299600 0 0 0 0 0 0 0 0 0 ENERGY: 299600 3972.6859 6622.8209 5415.1561 1265.1398 -42.4288 -1282.1539 0.0000 36589.3360 7223.8180 59764.3740 300.3793 52540.5560 59829.4694 301.2724 PRESSURE: 299700 0 0 0 0 0 0 0 0 0 GPRESSURE: 299700 0 0 0 0 0 0 0 0 0 PRESSAVG: 299700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299700 0 0 0 0 0 0 0 0 0 ENERGY: 299700 3946.7565 6586.9000 5464.4371 1238.4615 -41.9228 -1222.5679 0.0000 36608.3739 7145.1928 59725.6312 297.1099 52580.4384 59779.5246 299.9367 PRESSURE: 299800 0 0 0 0 0 0 0 0 0 GPRESSURE: 299800 0 0 0 0 0 0 0 0 0 PRESSAVG: 299800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299800 0 0 0 0 0 0 0 0 0 ENERGY: 299800 3966.5859 6669.2870 5428.7186 1192.4207 -41.7979 -1292.5542 0.0000 36618.0524 7205.6500 59746.3625 299.6239 52540.7125 59817.9251 300.1650 PRESSURE: 299900 0 0 0 0 0 0 0 0 0 GPRESSURE: 299900 0 0 0 0 0 0 0 0 0 PRESSAVG: 299900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299900 0 0 0 0 0 0 0 0 0 ENERGY: 299900 3989.7862 6612.8587 5433.4192 1269.4560 -41.0119 -1322.3814 0.0000 36620.8620 7185.8215 59748.8104 298.7994 52562.9889 59809.1068 299.9821 PRESSURE: 300000 0 0 0 0 0 0 0 0 0 GPRESSURE: 300000 0 0 0 0 0 0 0 0 0 PRESSAVG: 300000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300000 0 0 0 0 0 0 0 0 0 TIMING: 300000 CPU: 6115.82, 0.0204204/step Wall: 6141.83, 0.0204972/step, 1.15012 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300000 3959.7102 6731.6580 5399.3317 1192.1740 -42.2097 -1312.7222 0.0000 36631.9362 7184.4151 59744.2935 298.7409 52559.8784 59800.0214 300.2048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 300100 0 0 0 0 0 0 0 0 0 GPRESSURE: 300100 0 0 0 0 0 0 0 0 0 PRESSAVG: 300100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300100 0 0 0 0 0 0 0 0 0 ENERGY: 300100 3869.1961 6655.8953 5385.1179 1238.4337 -41.5111 -1244.7478 0.0000 36654.7551 7155.0879 59672.2269 297.5214 52517.1390 59734.6695 299.1799 PRESSURE: 300200 0 0 0 0 0 0 0 0 0 GPRESSURE: 300200 0 0 0 0 0 0 0 0 0 PRESSAVG: 300200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300200 0 0 0 0 0 0 0 0 0 ENERGY: 300200 3919.2801 6649.2816 5458.5628 1259.2217 -39.0278 -1336.8138 0.0000 36650.1381 7122.0796 59682.7224 296.1489 52560.6428 59739.0960 299.3408 LDB: ============= START OF LOAD BALANCING ============== 6148.11 LDB: ============== END OF LOAD BALANCING =============== 6148.11 LDB: =============== DONE WITH MIGRATION ================ 6148.11 PRESSURE: 300300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300300 0 0 0 0 0 0 0 0 0 ENERGY: 300300 3891.4656 6689.4010 5395.6685 1228.9219 -39.5427 -1352.2857 0.0000 36631.5594 7143.3088 59588.4966 297.0316 52445.1878 59653.8155 297.2652 LDB: ============= START OF LOAD BALANCING ============== 6150.18 LDB: ============== END OF LOAD BALANCING =============== 6150.18 LDB: =============== DONE WITH MIGRATION ================ 6150.18 PRESSURE: 300400 0 0 0 0 0 0 0 0 0 GPRESSURE: 300400 0 0 0 0 0 0 0 0 0 PRESSAVG: 300400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300400 0 0 0 0 0 0 0 0 0 ENERGY: 300400 3877.5916 6609.6528 5361.5577 1278.5207 -37.4200 -1351.3210 0.0000 36629.9938 7172.3646 59540.9403 298.2398 52368.5757 59608.3381 296.8153 PRESSURE: 300500 0 0 0 0 0 0 0 0 0 GPRESSURE: 300500 0 0 0 0 0 0 0 0 0 PRESSAVG: 300500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300500 0 0 0 0 0 0 0 0 0 ENERGY: 300500 3993.8165 6548.7083 5421.6446 1244.6673 -39.7017 -1351.1447 0.0000 36624.0487 7148.3065 59590.3454 297.2394 52442.0389 59653.5493 296.7394 PRESSURE: 300600 0 0 0 0 0 0 0 0 0 GPRESSURE: 300600 0 0 0 0 0 0 0 0 0 PRESSAVG: 300600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300600 0 0 0 0 0 0 0 0 0 ENERGY: 300600 3896.6626 6561.2571 5396.3210 1252.8601 -40.8032 -1314.7264 0.0000 36634.2490 7300.1747 59685.9950 303.5544 52385.8203 59749.0965 298.8100 PRESSURE: 300700 0 0 0 0 0 0 0 0 0 GPRESSURE: 300700 0 0 0 0 0 0 0 0 0 PRESSAVG: 300700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300700 0 0 0 0 0 0 0 0 0 ENERGY: 300700 3887.7829 6623.4625 5360.9836 1210.9558 -43.0287 -1213.9863 0.0000 36641.9899 7209.2163 59677.3761 299.7722 52468.1598 59738.7708 299.0774 PRESSURE: 300800 0 0 0 0 0 0 0 0 0 GPRESSURE: 300800 0 0 0 0 0 0 0 0 0 PRESSAVG: 300800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300800 0 0 0 0 0 0 0 0 0 ENERGY: 300800 3965.8228 6617.4907 5371.3733 1294.4256 -41.9396 -1247.6141 0.0000 36625.7417 7112.2088 59697.5093 295.7384 52585.3005 59761.0866 299.6759 PRESSURE: 300900 0 0 0 0 0 0 0 0 0 GPRESSURE: 300900 0 0 0 0 0 0 0 0 0 PRESSAVG: 300900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300900 0 0 0 0 0 0 0 0 0 ENERGY: 300900 3872.9490 6655.3696 5420.7693 1250.9685 -41.2963 -1313.2174 0.0000 36640.0040 7162.6829 59648.2296 297.8372 52485.5467 59711.4023 299.3597 PRESSURE: 301000 0 0 0 0 0 0 0 0 0 GPRESSURE: 301000 0 0 0 0 0 0 0 0 0 PRESSAVG: 301000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301000 0 0 0 0 0 0 0 0 0 TIMING: 301000 CPU: 6136.25, 0.020432/step Wall: 6162.35, 0.0205198/step, 1.14569 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 301000 3934.4877 6575.2343 5427.8017 1298.0814 -41.8190 -1313.1453 0.0000 36665.2049 7072.9004 59618.7461 294.1039 52545.8457 59674.0311 298.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 301000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 301000 WRITING COORDINATES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 301100 0 0 0 0 0 0 0 0 0 GPRESSURE: 301100 0 0 0 0 0 0 0 0 0 PRESSAVG: 301100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301100 0 0 0 0 0 0 0 0 0 ENERGY: 301100 3966.5935 6598.1942 5419.6621 1251.3291 -41.9810 -1262.2371 0.0000 36651.7371 7042.5178 59625.8158 292.8405 52583.2981 59690.9001 297.7219 PRESSURE: 301200 0 0 0 0 0 0 0 0 0 GPRESSURE: 301200 0 0 0 0 0 0 0 0 0 PRESSAVG: 301200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301200 0 0 0 0 0 0 0 0 0 ENERGY: 301200 3857.0551 6527.8945 5439.4031 1227.2226 -41.9163 -1253.6418 0.0000 36639.8392 7234.8826 59630.7389 300.8394 52395.8563 59694.8261 297.4077 PRESSURE: 301300 0 0 0 0 0 0 0 0 0 GPRESSURE: 301300 0 0 0 0 0 0 0 0 0 PRESSAVG: 301300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301300 0 0 0 0 0 0 0 0 0 ENERGY: 301300 3908.9074 6491.0232 5434.1463 1268.8628 -41.9068 -1233.6154 0.0000 36633.3042 7166.5463 59627.2680 297.9979 52460.7217 59692.2490 298.4103 PRESSURE: 301400 0 0 0 0 0 0 0 0 0 GPRESSURE: 301400 0 0 0 0 0 0 0 0 0 PRESSAVG: 301400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301400 0 0 0 0 0 0 0 0 0 ENERGY: 301400 3842.9228 6637.9628 5427.7468 1229.0524 -42.0437 -1303.6478 0.0000 36650.2513 7174.0652 59616.3098 298.3105 52442.2446 59682.3776 297.4763 PRESSURE: 301500 0 0 0 0 0 0 0 0 0 GPRESSURE: 301500 0 0 0 0 0 0 0 0 0 PRESSAVG: 301500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301500 0 0 0 0 0 0 0 0 0 ENERGY: 301500 3845.7770 6569.0034 5440.6242 1246.3692 -42.3857 -1273.2230 0.0000 36626.7422 7285.7975 59698.7048 302.9565 52412.9073 59761.3358 299.0063 PRESSURE: 301600 0 0 0 0 0 0 0 0 0 GPRESSURE: 301600 0 0 0 0 0 0 0 0 0 PRESSAVG: 301600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301600 0 0 0 0 0 0 0 0 0 ENERGY: 301600 3866.2206 6623.2740 5392.5374 1224.1206 -40.3622 -1269.4661 0.0000 36606.1927 7253.2959 59655.8129 301.6051 52402.5170 59726.5200 298.9216 PRESSURE: 301700 0 0 0 0 0 0 0 0 0 GPRESSURE: 301700 0 0 0 0 0 0 0 0 0 PRESSAVG: 301700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301700 0 0 0 0 0 0 0 0 0 ENERGY: 301700 3830.8116 6759.5090 5457.4526 1223.1528 -41.6609 -1314.8844 0.0000 36629.5270 7145.2363 59689.1441 297.1118 52543.9078 59753.4585 298.2494 PRESSURE: 301800 0 0 0 0 0 0 0 0 0 GPRESSURE: 301800 0 0 0 0 0 0 0 0 0 PRESSAVG: 301800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301800 0 0 0 0 0 0 0 0 0 ENERGY: 301800 3872.6296 6616.0742 5460.3795 1245.5125 -42.1781 -1244.6771 0.0000 36617.2115 7172.9149 59697.8670 298.2627 52524.9521 59752.5754 300.0501 PRESSURE: 301900 0 0 0 0 0 0 0 0 0 GPRESSURE: 301900 0 0 0 0 0 0 0 0 0 PRESSAVG: 301900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301900 0 0 0 0 0 0 0 0 0 ENERGY: 301900 3905.5851 6647.4964 5432.6471 1276.0448 -42.4679 -1341.4690 0.0000 36597.4525 7219.6349 59694.9239 300.2054 52475.2890 59760.9783 300.0683 PRESSURE: 302000 0 0 0 0 0 0 0 0 0 GPRESSURE: 302000 0 0 0 0 0 0 0 0 0 PRESSAVG: 302000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302000 0 0 0 0 0 0 0 0 0 TIMING: 302000 CPU: 6156.67, 0.0204158/step Wall: 6182.85, 0.0205029/step, 1.13905 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 302000 3939.0154 6588.4960 5354.3893 1223.8483 -40.3892 -1292.3633 0.0000 36618.0608 7182.4354 59573.4927 298.6586 52391.0573 59634.8108 299.8591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 302000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 302000 WRITING COORDINATES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 302100 0 0 0 0 0 0 0 0 0 GPRESSURE: 302100 0 0 0 0 0 0 0 0 0 PRESSAVG: 302100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302100 0 0 0 0 0 0 0 0 0 ENERGY: 302100 4052.8664 6658.6872 5422.5201 1279.8548 -43.5396 -1346.0399 0.0000 36608.5473 6981.8908 59614.7872 290.3196 52632.8963 59672.4804 297.5058 PRESSURE: 302200 0 0 0 0 0 0 0 0 0 GPRESSURE: 302200 0 0 0 0 0 0 0 0 0 PRESSAVG: 302200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302200 0 0 0 0 0 0 0 0 0 ENERGY: 302200 3910.9735 6577.8723 5358.4427 1236.7210 -41.9486 -1238.0312 0.0000 36613.3439 7264.7138 59682.0872 302.0798 52417.3734 59751.5790 299.0265 PRESSURE: 302300 0 0 0 0 0 0 0 0 0 GPRESSURE: 302300 0 0 0 0 0 0 0 0 0 PRESSAVG: 302300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302300 0 0 0 0 0 0 0 0 0 ENERGY: 302300 3945.0488 6662.0786 5422.3668 1265.6964 -41.1704 -1297.2289 0.0000 36606.5112 7112.7746 59676.0772 295.7619 52563.3026 59738.8692 299.7242 PRESSURE: 302400 0 0 0 0 0 0 0 0 0 GPRESSURE: 302400 0 0 0 0 0 0 0 0 0 PRESSAVG: 302400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302400 0 0 0 0 0 0 0 0 0 ENERGY: 302400 3889.6082 6625.7959 5402.7937 1240.5736 -42.5410 -1286.7679 0.0000 36642.1691 7278.0020 59749.6337 302.6324 52471.6316 59811.0792 300.3599 PRESSURE: 302500 0 0 0 0 0 0 0 0 0 GPRESSURE: 302500 0 0 0 0 0 0 0 0 0 PRESSAVG: 302500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302500 0 0 0 0 0 0 0 0 0 ENERGY: 302500 3948.1701 6708.3784 5359.0138 1242.0773 -42.2095 -1266.2167 0.0000 36634.5422 7263.6357 59847.3914 302.0350 52583.7557 59913.7853 301.7292 PRESSURE: 302600 0 0 0 0 0 0 0 0 0 GPRESSURE: 302600 0 0 0 0 0 0 0 0 0 PRESSAVG: 302600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302600 0 0 0 0 0 0 0 0 0 ENERGY: 302600 3927.1383 6650.0813 5416.5950 1244.8455 -41.2123 -1248.4221 0.0000 36607.0289 7329.3667 59885.4213 304.7682 52556.0546 59947.1528 303.6135 PRESSURE: 302700 0 0 0 0 0 0 0 0 0 GPRESSURE: 302700 0 0 0 0 0 0 0 0 0 PRESSAVG: 302700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302700 0 0 0 0 0 0 0 0 0 ENERGY: 302700 4001.6558 6609.2035 5431.5534 1266.5909 -42.6834 -1324.2426 0.0000 36640.1841 7304.2879 59886.5495 303.7254 52582.2616 59953.3189 302.5887 PRESSURE: 302800 0 0 0 0 0 0 0 0 0 GPRESSURE: 302800 0 0 0 0 0 0 0 0 0 PRESSAVG: 302800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302800 0 0 0 0 0 0 0 0 0 ENERGY: 302800 3944.9237 6725.8546 5415.5192 1234.0835 -41.7629 -1338.9257 0.0000 36663.7425 7327.0555 59930.4905 304.6721 52603.4350 59994.3339 303.7415 PRESSURE: 302900 0 0 0 0 0 0 0 0 0 GPRESSURE: 302900 0 0 0 0 0 0 0 0 0 PRESSAVG: 302900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302900 0 0 0 0 0 0 0 0 0 ENERGY: 302900 3929.4578 6616.9610 5480.8799 1250.1051 -40.7451 -1314.4146 0.0000 36667.8318 7265.9630 59856.0391 302.1318 52590.0761 59921.8064 302.1539 PRESSURE: 303000 0 0 0 0 0 0 0 0 0 GPRESSURE: 303000 0 0 0 0 0 0 0 0 0 PRESSAVG: 303000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303000 0 0 0 0 0 0 0 0 0 TIMING: 303000 CPU: 6177.11, 0.0204399/step Wall: 6203.37, 0.0205173/step, 1.13415 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 303000 4001.9059 6614.8788 5421.6323 1258.9687 -41.9488 -1278.6494 0.0000 36649.8661 7211.5874 59838.2410 299.8708 52626.6536 59904.4791 301.9233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 303000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 303000 WRITING COORDINATES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 303100 0 0 0 0 0 0 0 0 0 GPRESSURE: 303100 0 0 0 0 0 0 0 0 0 PRESSAVG: 303100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303100 0 0 0 0 0 0 0 0 0 ENERGY: 303100 3950.1730 6567.2705 5403.7729 1278.3349 -42.7971 -1219.3743 0.0000 36635.3631 7255.7979 59828.5410 301.7091 52572.7431 59890.4181 301.5829 PRESSURE: 303200 0 0 0 0 0 0 0 0 0 GPRESSURE: 303200 0 0 0 0 0 0 0 0 0 PRESSAVG: 303200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303200 0 0 0 0 0 0 0 0 0 ENERGY: 303200 3906.7920 6695.4586 5410.2170 1267.6781 -44.9571 -1304.8222 0.0000 36634.9810 7197.2680 59762.6153 299.2753 52565.3473 59822.8993 301.2755 PRESSURE: 303300 0 0 0 0 0 0 0 0 0 GPRESSURE: 303300 0 0 0 0 0 0 0 0 0 PRESSAVG: 303300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303300 0 0 0 0 0 0 0 0 0 ENERGY: 303300 3947.1544 6684.8436 5435.1351 1247.8820 -43.4446 -1315.8609 0.0000 36628.6325 7208.3342 59792.6763 299.7355 52584.3421 59855.8073 301.5884 PRESSURE: 303400 0 0 0 0 0 0 0 0 0 GPRESSURE: 303400 0 0 0 0 0 0 0 0 0 PRESSAVG: 303400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303400 0 0 0 0 0 0 0 0 0 ENERGY: 303400 3987.3233 6588.8069 5366.7314 1250.3384 -42.7172 -1262.1651 0.0000 36644.2846 7268.4457 59801.0479 302.2350 52532.6022 59859.8394 300.8328 PRESSURE: 303500 0 0 0 0 0 0 0 0 0 GPRESSURE: 303500 0 0 0 0 0 0 0 0 0 PRESSAVG: 303500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303500 0 0 0 0 0 0 0 0 0 ENERGY: 303500 4003.2574 6628.1699 5447.5335 1213.1180 -42.8325 -1316.0509 0.0000 36641.3469 7253.5395 59828.0817 301.6152 52574.5423 59891.3661 302.1341 PRESSURE: 303600 0 0 0 0 0 0 0 0 0 GPRESSURE: 303600 0 0 0 0 0 0 0 0 0 PRESSAVG: 303600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303600 0 0 0 0 0 0 0 0 0 ENERGY: 303600 3915.0305 6687.6087 5414.5907 1248.6863 -42.0006 -1310.5316 0.0000 36643.9723 7276.4071 59833.7633 302.5661 52557.3562 59899.6666 302.7876 PRESSURE: 303700 0 0 0 0 0 0 0 0 0 GPRESSURE: 303700 0 0 0 0 0 0 0 0 0 PRESSAVG: 303700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303700 0 0 0 0 0 0 0 0 0 ENERGY: 303700 3954.5690 6635.6996 5427.2146 1281.0260 -41.9292 -1276.3489 0.0000 36628.7067 7271.3384 59880.2761 302.3553 52608.9377 59950.3348 302.2280 PRESSURE: 303800 0 0 0 0 0 0 0 0 0 GPRESSURE: 303800 0 0 0 0 0 0 0 0 0 PRESSAVG: 303800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303800 0 0 0 0 0 0 0 0 0 ENERGY: 303800 3997.2796 6542.1609 5452.7013 1267.1162 -42.9910 -1266.6994 0.0000 36635.6171 7265.6092 59850.7938 302.1171 52585.1846 59917.8437 302.9973 PRESSURE: 303900 0 0 0 0 0 0 0 0 0 GPRESSURE: 303900 0 0 0 0 0 0 0 0 0 PRESSAVG: 303900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303900 0 0 0 0 0 0 0 0 0 ENERGY: 303900 3941.6914 6567.4264 5449.3347 1305.7968 -44.5026 -1225.4639 0.0000 36584.7253 7246.8730 59825.8812 301.3380 52579.0082 59891.4192 302.4437 PRESSURE: 304000 0 0 0 0 0 0 0 0 0 GPRESSURE: 304000 0 0 0 0 0 0 0 0 0 PRESSAVG: 304000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304000 0 0 0 0 0 0 0 0 0 TIMING: 304000 CPU: 6197.56, 0.020449/step Wall: 6223.9, 0.0205291/step, 1.1291 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 304000 3956.7452 6693.5885 5438.1589 1269.6691 -44.4985 -1269.8541 0.0000 36610.6564 7127.7020 59782.1676 296.3826 52654.4656 59841.7543 301.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 304000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 304000 WRITING COORDINATES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 304100 0 0 0 0 0 0 0 0 0 GPRESSURE: 304100 0 0 0 0 0 0 0 0 0 PRESSAVG: 304100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304100 0 0 0 0 0 0 0 0 0 ENERGY: 304100 3908.2370 6578.2434 5440.4273 1268.8265 -43.5415 -1220.2749 0.0000 36611.0657 7204.9074 59747.8908 299.5930 52542.9834 59809.1737 300.0945 PRESSURE: 304200 0 0 0 0 0 0 0 0 0 GPRESSURE: 304200 0 0 0 0 0 0 0 0 0 PRESSAVG: 304200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304200 0 0 0 0 0 0 0 0 0 ENERGY: 304200 3901.9136 6670.2263 5397.4882 1215.3037 -40.5614 -1223.6301 0.0000 36610.3074 7232.2377 59763.2854 300.7294 52531.0477 59826.0519 300.1314 LDB: ============= START OF LOAD BALANCING ============== 6230.2 LDB: ============== END OF LOAD BALANCING =============== 6230.2 LDB: =============== DONE WITH MIGRATION ================ 6230.2 PRESSURE: 304300 0 0 0 0 0 0 0 0 0 GPRESSURE: 304300 0 0 0 0 0 0 0 0 0 PRESSAVG: 304300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304300 0 0 0 0 0 0 0 0 0 ENERGY: 304300 3983.7229 6573.4328 5347.4897 1279.0229 -38.4457 -1241.8316 0.0000 36627.8520 7247.1517 59778.3948 301.3496 52531.2430 59840.2878 300.1145 LDB: ============= START OF LOAD BALANCING ============== 6232.26 LDB: ============== END OF LOAD BALANCING =============== 6232.26 LDB: =============== DONE WITH MIGRATION ================ 6232.26 PRESSURE: 304400 0 0 0 0 0 0 0 0 0 GPRESSURE: 304400 0 0 0 0 0 0 0 0 0 PRESSAVG: 304400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304400 0 0 0 0 0 0 0 0 0 ENERGY: 304400 3968.8687 6603.2355 5425.5765 1235.3973 -38.9063 -1243.3896 0.0000 36636.1670 7173.0266 59759.9756 298.2673 52586.9490 59816.8895 300.2850 PRESSURE: 304500 0 0 0 0 0 0 0 0 0 GPRESSURE: 304500 0 0 0 0 0 0 0 0 0 PRESSAVG: 304500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304500 0 0 0 0 0 0 0 0 0 ENERGY: 304500 3960.7239 6645.1552 5430.0165 1255.6269 -41.6194 -1274.8864 0.0000 36631.1822 7137.9229 59744.1218 296.8077 52606.1989 59808.1480 301.4172 PRESSURE: 304600 0 0 0 0 0 0 0 0 0 GPRESSURE: 304600 0 0 0 0 0 0 0 0 0 PRESSAVG: 304600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304600 0 0 0 0 0 0 0 0 0 ENERGY: 304600 3934.5825 6671.6841 5439.1059 1215.6413 -41.8619 -1306.3021 0.0000 36626.6661 7173.6956 59713.2116 298.2951 52539.5159 59777.1705 299.8798 PRESSURE: 304700 0 0 0 0 0 0 0 0 0 GPRESSURE: 304700 0 0 0 0 0 0 0 0 0 PRESSAVG: 304700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304700 0 0 0 0 0 0 0 0 0 ENERGY: 304700 3914.0577 6709.1241 5430.1048 1239.4354 -42.4898 -1328.9402 0.0000 36652.3054 7203.6404 59777.2379 299.5403 52573.5975 59843.2805 299.8145 PRESSURE: 304800 0 0 0 0 0 0 0 0 0 GPRESSURE: 304800 0 0 0 0 0 0 0 0 0 PRESSAVG: 304800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304800 0 0 0 0 0 0 0 0 0 ENERGY: 304800 3867.7115 6732.1281 5418.0132 1221.7837 -43.0191 -1252.7982 0.0000 36612.9113 7256.1284 59812.8589 301.7228 52556.7305 59878.3658 299.5757 PRESSURE: 304900 0 0 0 0 0 0 0 0 0 GPRESSURE: 304900 0 0 0 0 0 0 0 0 0 PRESSAVG: 304900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304900 0 0 0 0 0 0 0 0 0 ENERGY: 304900 3994.8049 6658.4124 5386.7378 1252.6201 -41.9479 -1333.2972 0.0000 36597.3047 7266.0808 59780.7155 302.1367 52514.6347 59843.6235 302.0628 PRESSURE: 305000 0 0 0 0 0 0 0 0 0 GPRESSURE: 305000 0 0 0 0 0 0 0 0 0 PRESSAVG: 305000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305000 0 0 0 0 0 0 0 0 0 TIMING: 305000 CPU: 6218, 0.0204435/step Wall: 6244.45, 0.0205531/step, 1.12471 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 305000 3881.7925 6712.2728 5360.0922 1237.4759 -41.9341 -1196.3366 0.0000 36566.8644 7232.9169 59753.1440 300.7577 52520.2271 59811.0825 301.1036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 305100 0 0 0 0 0 0 0 0 0 GPRESSURE: 305100 0 0 0 0 0 0 0 0 0 PRESSAVG: 305100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305100 0 0 0 0 0 0 0 0 0 ENERGY: 305100 3946.0669 6608.2166 5420.3603 1216.7053 -41.8234 -1293.1115 0.0000 36598.2901 7247.3125 59702.0168 301.3563 52454.7043 59768.3487 300.3299 PRESSURE: 305200 0 0 0 0 0 0 0 0 0 GPRESSURE: 305200 0 0 0 0 0 0 0 0 0 PRESSAVG: 305200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305200 0 0 0 0 0 0 0 0 0 ENERGY: 305200 3958.5915 6655.6724 5451.8780 1278.6925 -42.7525 -1305.8113 0.0000 36586.2451 7158.9056 59741.4212 297.6801 52582.5156 59805.6032 300.1396 PRESSURE: 305300 0 0 0 0 0 0 0 0 0 GPRESSURE: 305300 0 0 0 0 0 0 0 0 0 PRESSAVG: 305300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305300 0 0 0 0 0 0 0 0 0 ENERGY: 305300 3882.0947 6654.2924 5447.7930 1278.5008 -42.3349 -1263.6941 0.0000 36608.9400 7246.3471 59811.9390 301.3161 52565.5918 59874.9031 300.8981 PRESSURE: 305400 0 0 0 0 0 0 0 0 0 GPRESSURE: 305400 0 0 0 0 0 0 0 0 0 PRESSAVG: 305400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305400 0 0 0 0 0 0 0 0 0 ENERGY: 305400 3952.5454 6674.7849 5447.2445 1270.7083 -43.1828 -1222.3158 0.0000 36605.9510 7210.4769 59896.2124 299.8246 52685.7355 59958.2080 303.0852 PRESSURE: 305500 0 0 0 0 0 0 0 0 0 GPRESSURE: 305500 0 0 0 0 0 0 0 0 0 PRESSAVG: 305500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305500 0 0 0 0 0 0 0 0 0 ENERGY: 305500 3988.1735 6633.9646 5437.0017 1266.8671 -44.6929 -1280.5954 0.0000 36602.0978 7300.3993 59903.2157 303.5637 52602.8163 59969.4681 304.5106 PRESSURE: 305600 0 0 0 0 0 0 0 0 0 GPRESSURE: 305600 0 0 0 0 0 0 0 0 0 PRESSAVG: 305600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305600 0 0 0 0 0 0 0 0 0 ENERGY: 305600 3932.3363 6609.2568 5498.8967 1269.2515 -44.9855 -1264.3371 0.0000 36598.0640 7258.1793 59856.6620 301.8081 52598.4826 59924.3934 302.0548 PRESSURE: 305700 0 0 0 0 0 0 0 0 0 GPRESSURE: 305700 0 0 0 0 0 0 0 0 0 PRESSAVG: 305700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305700 0 0 0 0 0 0 0 0 0 ENERGY: 305700 3956.0933 6552.0754 5473.3236 1298.2488 -42.5270 -1246.6118 0.0000 36592.7591 7213.3521 59796.7134 299.9441 52583.3613 59858.8070 302.7472 PRESSURE: 305800 0 0 0 0 0 0 0 0 0 GPRESSURE: 305800 0 0 0 0 0 0 0 0 0 PRESSAVG: 305800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305800 0 0 0 0 0 0 0 0 0 ENERGY: 305800 3897.7306 6657.7395 5428.7993 1275.1595 -41.5329 -1303.4121 0.0000 36619.8632 7237.8375 59772.1848 300.9623 52534.3473 59836.2359 302.2268 PRESSURE: 305900 0 0 0 0 0 0 0 0 0 GPRESSURE: 305900 0 0 0 0 0 0 0 0 0 PRESSAVG: 305900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305900 0 0 0 0 0 0 0 0 0 ENERGY: 305900 3894.6658 6542.1913 5411.2920 1236.7485 -40.9589 -1217.3226 0.0000 36613.8502 7294.2242 59734.6905 303.3069 52440.4663 59806.8939 300.5368 PRESSURE: 306000 0 0 0 0 0 0 0 0 0 GPRESSURE: 306000 0 0 0 0 0 0 0 0 0 PRESSAVG: 306000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306000 0 0 0 0 0 0 0 0 0 TIMING: 306000 CPU: 6238.49, 0.0204851/step Wall: 6265.02, 0.0205629/step, 1.11953 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 306000 4026.2198 6579.5669 5442.0672 1273.1603 -42.5076 -1329.2573 0.0000 36644.2042 7171.9852 59765.4387 298.2240 52593.4535 59827.6540 300.4729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 306000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 306000 WRITING COORDINATES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306100 0 0 0 0 0 0 0 0 0 GPRESSURE: 306100 0 0 0 0 0 0 0 0 0 PRESSAVG: 306100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306100 0 0 0 0 0 0 0 0 0 ENERGY: 306100 3968.9631 6713.4818 5440.7587 1233.9331 -42.8978 -1355.8841 0.0000 36650.1100 7173.4063 59781.8710 298.2831 52608.4647 59847.2795 300.6654 PRESSURE: 306200 0 0 0 0 0 0 0 0 0 GPRESSURE: 306200 0 0 0 0 0 0 0 0 0 PRESSAVG: 306200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306200 0 0 0 0 0 0 0 0 0 ENERGY: 306200 3914.4767 6579.2576 5457.0341 1237.1546 -43.3060 -1299.1761 0.0000 36643.0074 7271.1867 59759.6351 302.3490 52488.4484 59824.5765 300.6975 PRESSURE: 306300 0 0 0 0 0 0 0 0 0 GPRESSURE: 306300 0 0 0 0 0 0 0 0 0 PRESSAVG: 306300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306300 0 0 0 0 0 0 0 0 0 ENERGY: 306300 3990.2272 6583.4735 5386.0079 1285.3927 -43.2622 -1306.0179 0.0000 36641.9423 7180.7549 59718.5184 298.5887 52537.7635 59780.5300 300.5165 PRESSURE: 306400 0 0 0 0 0 0 0 0 0 GPRESSURE: 306400 0 0 0 0 0 0 0 0 0 PRESSAVG: 306400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306400 0 0 0 0 0 0 0 0 0 ENERGY: 306400 3912.4362 6653.3076 5434.8955 1230.4099 -41.6371 -1282.2194 0.0000 36618.0967 7224.8748 59750.1642 300.4233 52525.2894 59812.9111 299.9114 PRESSURE: 306500 0 0 0 0 0 0 0 0 0 GPRESSURE: 306500 0 0 0 0 0 0 0 0 0 PRESSAVG: 306500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306500 0 0 0 0 0 0 0 0 0 ENERGY: 306500 3947.2067 6620.0730 5380.2277 1236.7538 -40.5331 -1230.7020 0.0000 36615.8551 7219.6101 59748.4913 300.2044 52528.8811 59806.2076 300.6778 PRESSURE: 306600 0 0 0 0 0 0 0 0 0 GPRESSURE: 306600 0 0 0 0 0 0 0 0 0 PRESSAVG: 306600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306600 0 0 0 0 0 0 0 0 0 ENERGY: 306600 3889.1876 6594.5530 5398.4842 1244.5664 -40.9284 -1196.3645 0.0000 36622.2210 7148.7055 59660.4248 297.2560 52511.7192 59722.6288 299.3553 PRESSURE: 306700 0 0 0 0 0 0 0 0 0 GPRESSURE: 306700 0 0 0 0 0 0 0 0 0 PRESSAVG: 306700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306700 0 0 0 0 0 0 0 0 0 ENERGY: 306700 4036.0620 6612.7293 5374.9937 1250.1673 -41.4317 -1318.6719 0.0000 36645.9689 7158.4463 59718.2639 297.6610 52559.8177 59780.4500 299.8263 PRESSURE: 306800 0 0 0 0 0 0 0 0 0 GPRESSURE: 306800 0 0 0 0 0 0 0 0 0 PRESSAVG: 306800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306800 0 0 0 0 0 0 0 0 0 ENERGY: 306800 3976.5089 6646.2516 5421.4283 1212.8477 -38.9427 -1288.6373 0.0000 36633.5160 7135.7668 59698.7394 296.7180 52562.9726 59758.3480 300.0727 PRESSURE: 306900 0 0 0 0 0 0 0 0 0 GPRESSURE: 306900 0 0 0 0 0 0 0 0 0 PRESSAVG: 306900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306900 0 0 0 0 0 0 0 0 0 ENERGY: 306900 3870.0923 6605.0474 5384.0321 1286.1731 -38.0016 -1218.1197 0.0000 36628.7981 7131.9974 59650.0190 296.5613 52518.0216 59713.3641 299.7562 PRESSURE: 307000 0 0 0 0 0 0 0 0 0 GPRESSURE: 307000 0 0 0 0 0 0 0 0 0 PRESSAVG: 307000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307000 0 0 0 0 0 0 0 0 0 TIMING: 307000 CPU: 6258.94, 0.0204523/step Wall: 6285.55, 0.0205291/step, 1.11199 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 307000 3891.9769 6520.1450 5391.8932 1236.0150 -39.6864 -1257.2659 0.0000 36644.5000 7138.3156 59525.8934 296.8240 52387.5778 59586.0072 297.9294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 307000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 307000 WRITING COORDINATES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 307100 0 0 0 0 0 0 0 0 0 GPRESSURE: 307100 0 0 0 0 0 0 0 0 0 PRESSAVG: 307100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307100 0 0 0 0 0 0 0 0 0 ENERGY: 307100 4014.3066 6496.8864 5392.1514 1226.1509 -40.8709 -1239.0708 0.0000 36633.9199 7125.5994 59609.0730 296.2952 52483.4735 59675.4922 297.3429 PRESSURE: 307200 0 0 0 0 0 0 0 0 0 GPRESSURE: 307200 0 0 0 0 0 0 0 0 0 PRESSAVG: 307200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307200 0 0 0 0 0 0 0 0 0 ENERGY: 307200 3937.0120 6610.8487 5374.9412 1223.3075 -41.3845 -1282.9786 0.0000 36623.6964 7168.7406 59614.1833 298.0891 52445.4427 59671.0051 297.3704 PRESSURE: 307300 0 0 0 0 0 0 0 0 0 GPRESSURE: 307300 0 0 0 0 0 0 0 0 0 PRESSAVG: 307300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307300 0 0 0 0 0 0 0 0 0 ENERGY: 307300 3945.9482 6463.9051 5440.9339 1250.9515 -42.1648 -1291.4047 0.0000 36617.3037 7143.4753 59528.9483 297.0385 52385.4730 59588.9874 298.7467 PRESSURE: 307400 0 0 0 0 0 0 0 0 0 GPRESSURE: 307400 0 0 0 0 0 0 0 0 0 PRESSAVG: 307400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307400 0 0 0 0 0 0 0 0 0 ENERGY: 307400 3880.7904 6534.6012 5413.4770 1265.4295 -41.3173 -1294.4720 0.0000 36632.7770 7172.8509 59564.1367 298.2600 52391.2858 59630.5221 296.6738 PRESSURE: 307500 0 0 0 0 0 0 0 0 0 GPRESSURE: 307500 0 0 0 0 0 0 0 0 0 PRESSAVG: 307500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307500 0 0 0 0 0 0 0 0 0 ENERGY: 307500 3909.3138 6625.8434 5414.4793 1194.8973 -41.5533 -1303.0725 0.0000 36612.9704 7170.7778 59583.6562 298.1738 52412.8785 59653.5115 297.2969 PRESSURE: 307600 0 0 0 0 0 0 0 0 0 GPRESSURE: 307600 0 0 0 0 0 0 0 0 0 PRESSAVG: 307600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307600 0 0 0 0 0 0 0 0 0 ENERGY: 307600 3908.2961 6542.5892 5454.2000 1259.4685 -40.4703 -1250.4161 0.0000 36630.5108 7080.7176 59584.8959 294.4290 52504.1782 59643.8900 297.3313 PRESSURE: 307700 0 0 0 0 0 0 0 0 0 GPRESSURE: 307700 0 0 0 0 0 0 0 0 0 PRESSAVG: 307700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307700 0 0 0 0 0 0 0 0 0 ENERGY: 307700 3928.5467 6634.2103 5434.4369 1209.5657 -38.4133 -1286.9430 0.0000 36620.9570 7170.7821 59673.1424 298.1740 52502.3603 59738.3865 298.5969 PRESSURE: 307800 0 0 0 0 0 0 0 0 0 GPRESSURE: 307800 0 0 0 0 0 0 0 0 0 PRESSAVG: 307800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307800 0 0 0 0 0 0 0 0 0 ENERGY: 307800 3872.6931 6578.8332 5442.3724 1251.4520 -40.2605 -1332.7921 0.0000 36602.6866 7169.4781 59544.4628 298.1198 52374.9847 59611.3271 298.3441 PRESSURE: 307900 0 0 0 0 0 0 0 0 0 GPRESSURE: 307900 0 0 0 0 0 0 0 0 0 PRESSAVG: 307900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307900 0 0 0 0 0 0 0 0 0 ENERGY: 307900 3897.4722 6590.7987 5434.3446 1235.2804 -40.0448 -1330.8460 0.0000 36627.6482 7170.4024 59585.0557 298.1582 52414.6533 59652.6380 298.1155 PRESSURE: 308000 0 0 0 0 0 0 0 0 0 GPRESSURE: 308000 0 0 0 0 0 0 0 0 0 PRESSAVG: 308000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308000 0 0 0 0 0 0 0 0 0 TIMING: 308000 CPU: 6279.41, 0.0204728/step Wall: 6306.12, 0.0205706/step, 1.10853 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 308000 3879.1639 6554.7061 5426.8972 1245.2162 -40.0148 -1257.2230 0.0000 36632.9448 7081.3968 59523.0870 294.4572 52441.6903 59573.7381 297.1562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 308000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 308000 WRITING COORDINATES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 308100 0 0 0 0 0 0 0 0 0 GPRESSURE: 308100 0 0 0 0 0 0 0 0 0 PRESSAVG: 308100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308100 0 0 0 0 0 0 0 0 0 ENERGY: 308100 3859.6298 6485.6980 5435.6078 1269.2456 -39.6815 -1201.5032 0.0000 36631.6438 7060.6735 59501.3137 293.5955 52440.6402 59566.7491 296.5549 PRESSURE: 308200 0 0 0 0 0 0 0 0 0 GPRESSURE: 308200 0 0 0 0 0 0 0 0 0 PRESSAVG: 308200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308200 0 0 0 0 0 0 0 0 0 ENERGY: 308200 3877.3217 6637.1680 5419.4250 1198.0853 -41.8798 -1299.4468 0.0000 36630.8992 7122.0744 59543.6471 296.1486 52421.5727 59606.9529 295.5036 LDB: ============= START OF LOAD BALANCING ============== 6312.41 LDB: ============== END OF LOAD BALANCING =============== 6312.41 LDB: =============== DONE WITH MIGRATION ================ 6312.41 PRESSURE: 308300 0 0 0 0 0 0 0 0 0 GPRESSURE: 308300 0 0 0 0 0 0 0 0 0 PRESSAVG: 308300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308300 0 0 0 0 0 0 0 0 0 ENERGY: 308300 3929.1774 6609.9245 5456.0194 1237.0289 -43.1504 -1263.6655 0.0000 36624.4662 7146.6235 59696.4240 297.1694 52549.8005 59759.3906 297.5454 LDB: ============= START OF LOAD BALANCING ============== 6314.49 LDB: ============== END OF LOAD BALANCING =============== 6314.49 LDB: =============== DONE WITH MIGRATION ================ 6314.5 PRESSURE: 308400 0 0 0 0 0 0 0 0 0 GPRESSURE: 308400 0 0 0 0 0 0 0 0 0 PRESSAVG: 308400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308400 0 0 0 0 0 0 0 0 0 ENERGY: 308400 3854.1684 6639.1888 5440.0811 1204.1383 -41.5553 -1287.1481 0.0000 36614.0469 7300.7695 59723.6896 303.5791 52422.9200 59792.5772 300.8859 PRESSURE: 308500 0 0 0 0 0 0 0 0 0 GPRESSURE: 308500 0 0 0 0 0 0 0 0 0 PRESSAVG: 308500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308500 0 0 0 0 0 0 0 0 0 ENERGY: 308500 3948.5386 6530.1870 5454.9005 1256.0099 -41.7567 -1294.4302 0.0000 36636.7723 7218.3396 59708.5610 300.1515 52490.2214 59776.9009 300.3208 PRESSURE: 308600 0 0 0 0 0 0 0 0 0 GPRESSURE: 308600 0 0 0 0 0 0 0 0 0 PRESSAVG: 308600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308600 0 0 0 0 0 0 0 0 0 ENERGY: 308600 3975.4951 6586.3246 5409.0201 1211.9411 -42.4921 -1297.2533 0.0000 36656.7247 7113.5914 59613.3516 295.7959 52499.7602 59677.0412 298.9741 PRESSURE: 308700 0 0 0 0 0 0 0 0 0 GPRESSURE: 308700 0 0 0 0 0 0 0 0 0 PRESSAVG: 308700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308700 0 0 0 0 0 0 0 0 0 ENERGY: 308700 3893.2108 6561.8778 5418.3352 1228.9550 -43.5973 -1247.7924 0.0000 36634.6416 7114.9499 59560.5807 295.8524 52445.6308 59620.5235 296.9573 PRESSURE: 308800 0 0 0 0 0 0 0 0 0 GPRESSURE: 308800 0 0 0 0 0 0 0 0 0 PRESSAVG: 308800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308800 0 0 0 0 0 0 0 0 0 ENERGY: 308800 3891.5575 6644.8766 5376.5199 1212.1773 -42.3877 -1310.3646 0.0000 36622.5412 7229.0172 59623.9374 300.5955 52394.9202 59690.2845 297.3509 PRESSURE: 308900 0 0 0 0 0 0 0 0 0 GPRESSURE: 308900 0 0 0 0 0 0 0 0 0 PRESSAVG: 308900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308900 0 0 0 0 0 0 0 0 0 ENERGY: 308900 3931.3882 6514.2146 5396.0145 1240.0114 -41.5992 -1203.0589 0.0000 36611.4238 7162.2133 59610.6077 297.8177 52448.3944 59672.2552 297.6394 PRESSURE: 309000 0 0 0 0 0 0 0 0 0 GPRESSURE: 309000 0 0 0 0 0 0 0 0 0 PRESSAVG: 309000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309000 0 0 0 0 0 0 0 0 0 TIMING: 309000 CPU: 6299.91, 0.0204954/step Wall: 6326.72, 0.0206029/step, 1.10454 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 309000 3920.8464 6537.7313 5437.9028 1248.9726 -42.8911 -1290.7242 0.0000 36640.6468 7201.7270 59654.2116 299.4607 52452.4846 59712.2036 297.2800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 309000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 309000 WRITING COORDINATES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 309100 0 0 0 0 0 0 0 0 0 GPRESSURE: 309100 0 0 0 0 0 0 0 0 0 PRESSAVG: 309100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309100 0 0 0 0 0 0 0 0 0 ENERGY: 309100 3881.0704 6676.8892 5468.2685 1208.3631 -42.4593 -1337.5132 0.0000 36660.4093 7189.4266 59704.4546 298.9493 52515.0280 59764.7881 298.6749 PRESSURE: 309200 0 0 0 0 0 0 0 0 0 GPRESSURE: 309200 0 0 0 0 0 0 0 0 0 PRESSAVG: 309200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309200 0 0 0 0 0 0 0 0 0 ENERGY: 309200 3940.9539 6606.2804 5419.0295 1193.4942 -42.7178 -1224.7005 0.0000 36634.1108 7217.8303 59744.2808 300.1303 52526.4506 59801.9083 300.0049 PRESSURE: 309300 0 0 0 0 0 0 0 0 0 GPRESSURE: 309300 0 0 0 0 0 0 0 0 0 PRESSAVG: 309300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309300 0 0 0 0 0 0 0 0 0 ENERGY: 309300 3858.1143 6709.8477 5383.6964 1243.6973 -42.6752 -1295.9836 0.0000 36641.3915 7204.7032 59702.7917 299.5845 52498.0885 59761.4986 299.8151 PRESSURE: 309400 0 0 0 0 0 0 0 0 0 GPRESSURE: 309400 0 0 0 0 0 0 0 0 0 PRESSAVG: 309400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309400 0 0 0 0 0 0 0 0 0 ENERGY: 309400 3825.7073 6581.7870 5454.9129 1220.1393 -41.3443 -1202.3259 0.0000 36638.2872 7294.6069 59771.7704 303.3229 52477.1635 59829.9817 301.2925 PRESSURE: 309500 0 0 0 0 0 0 0 0 0 GPRESSURE: 309500 0 0 0 0 0 0 0 0 0 PRESSAVG: 309500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309500 0 0 0 0 0 0 0 0 0 ENERGY: 309500 3903.0830 6694.0997 5366.2859 1272.0958 -44.7649 -1327.4706 0.0000 36613.2589 7241.9494 59718.5373 301.1333 52476.5878 59782.5197 300.3019 PRESSURE: 309600 0 0 0 0 0 0 0 0 0 GPRESSURE: 309600 0 0 0 0 0 0 0 0 0 PRESSAVG: 309600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309600 0 0 0 0 0 0 0 0 0 ENERGY: 309600 3954.9220 6554.5129 5432.8562 1245.8075 -42.6067 -1233.0590 0.0000 36604.2003 7208.0960 59724.7293 299.7256 52516.6333 59791.2193 300.7269 PRESSURE: 309700 0 0 0 0 0 0 0 0 0 GPRESSURE: 309700 0 0 0 0 0 0 0 0 0 PRESSAVG: 309700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309700 0 0 0 0 0 0 0 0 0 ENERGY: 309700 3973.8197 6663.6819 5457.4137 1219.8654 -43.9361 -1356.0234 0.0000 36619.6840 7209.1259 59743.6311 299.7684 52534.5052 59804.1332 301.7386 PRESSURE: 309800 0 0 0 0 0 0 0 0 0 GPRESSURE: 309800 0 0 0 0 0 0 0 0 0 PRESSAVG: 309800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309800 0 0 0 0 0 0 0 0 0 ENERGY: 309800 3963.2496 6560.7128 5441.6106 1258.2897 -41.7431 -1310.5623 0.0000 36628.1721 7183.4260 59683.1552 298.6998 52499.7292 59749.0774 298.6814 PRESSURE: 309900 0 0 0 0 0 0 0 0 0 GPRESSURE: 309900 0 0 0 0 0 0 0 0 0 PRESSAVG: 309900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309900 0 0 0 0 0 0 0 0 0 ENERGY: 309900 3898.8340 6541.8695 5409.2543 1263.5138 -40.6011 -1264.2954 0.0000 36617.1659 7210.3372 59636.0782 299.8188 52425.7410 59701.2884 300.4629 PRESSURE: 310000 0 0 0 0 0 0 0 0 0 GPRESSURE: 310000 0 0 0 0 0 0 0 0 0 PRESSAVG: 310000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310000 0 0 0 0 0 0 0 0 0 TIMING: 310000 CPU: 6320.39, 0.0204791/step Wall: 6347.28, 0.0205583/step, 1.09644 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310000 3924.8340 6587.3349 5408.8200 1263.3570 -41.3412 -1327.4189 0.0000 36616.0213 7195.3397 59626.9467 299.1951 52431.6070 59691.5679 298.6368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 310100 0 0 0 0 0 0 0 0 0 GPRESSURE: 310100 0 0 0 0 0 0 0 0 0 PRESSAVG: 310100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310100 0 0 0 0 0 0 0 0 0 ENERGY: 310100 3933.3059 6616.8564 5400.6311 1225.0195 -40.1698 -1336.3439 0.0000 36633.0564 7200.2991 59632.6546 299.4014 52432.3556 59698.1628 297.7039 PRESSURE: 310200 0 0 0 0 0 0 0 0 0 GPRESSURE: 310200 0 0 0 0 0 0 0 0 0 PRESSAVG: 310200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310200 0 0 0 0 0 0 0 0 0 ENERGY: 310200 3859.0733 6588.0361 5409.0321 1243.3812 -41.9699 -1344.1827 0.0000 36649.8377 7232.4562 59595.6639 300.7385 52363.2077 59656.8846 296.8106 PRESSURE: 310300 0 0 0 0 0 0 0 0 0 GPRESSURE: 310300 0 0 0 0 0 0 0 0 0 PRESSAVG: 310300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310300 0 0 0 0 0 0 0 0 0 ENERGY: 310300 3872.9236 6668.4628 5380.9740 1269.4612 -40.4692 -1383.9283 0.0000 36658.8093 7167.8991 59594.1325 298.0541 52426.2334 59654.9428 298.0763 PRESSURE: 310400 0 0 0 0 0 0 0 0 0 GPRESSURE: 310400 0 0 0 0 0 0 0 0 0 PRESSAVG: 310400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310400 0 0 0 0 0 0 0 0 0 ENERGY: 310400 3813.5579 6613.7590 5454.5511 1265.2161 -41.2614 -1263.4614 0.0000 36633.7038 7158.4600 59634.5251 297.6616 52476.0651 59694.5739 297.1023 PRESSURE: 310500 0 0 0 0 0 0 0 0 0 GPRESSURE: 310500 0 0 0 0 0 0 0 0 0 PRESSAVG: 310500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310500 0 0 0 0 0 0 0 0 0 ENERGY: 310500 3953.5285 6628.0573 5445.5303 1239.5415 -41.5861 -1330.1476 0.0000 36633.3428 7167.9734 59696.2401 298.0572 52528.2667 59759.5946 297.9305 PRESSURE: 310600 0 0 0 0 0 0 0 0 0 GPRESSURE: 310600 0 0 0 0 0 0 0 0 0 PRESSAVG: 310600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310600 0 0 0 0 0 0 0 0 0 ENERGY: 310600 3888.2196 6671.5649 5442.4605 1251.4551 -40.8776 -1288.4775 0.0000 36631.0285 7137.4737 59692.8473 296.7890 52555.3736 59752.5955 299.7049 PRESSURE: 310700 0 0 0 0 0 0 0 0 0 GPRESSURE: 310700 0 0 0 0 0 0 0 0 0 PRESSAVG: 310700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310700 0 0 0 0 0 0 0 0 0 ENERGY: 310700 3902.8009 6583.7930 5475.6986 1230.7151 -40.3327 -1279.0371 0.0000 36607.1403 7237.4247 59718.2028 300.9451 52480.7781 59778.3525 298.4786 PRESSURE: 310800 0 0 0 0 0 0 0 0 0 GPRESSURE: 310800 0 0 0 0 0 0 0 0 0 PRESSAVG: 310800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310800 0 0 0 0 0 0 0 0 0 ENERGY: 310800 3836.7927 6638.9585 5451.3129 1259.8043 -40.9728 -1324.3337 0.0000 36615.4868 7255.8760 59692.9248 301.7124 52437.0488 59761.6920 300.0028 PRESSURE: 310900 0 0 0 0 0 0 0 0 0 GPRESSURE: 310900 0 0 0 0 0 0 0 0 0 PRESSAVG: 310900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310900 0 0 0 0 0 0 0 0 0 ENERGY: 310900 3871.4233 6676.6159 5468.1291 1249.7842 -41.6162 -1282.6691 0.0000 36614.8502 7143.0159 59699.5334 297.0194 52556.5175 59769.5915 299.0959 PRESSURE: 311000 0 0 0 0 0 0 0 0 0 GPRESSURE: 311000 0 0 0 0 0 0 0 0 0 PRESSAVG: 311000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311000 0 0 0 0 0 0 0 0 0 TIMING: 311000 CPU: 6340.86, 0.0204723/step Wall: 6367.83, 0.0205509/step, 1.09034 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 311000 3930.6169 6690.1900 5433.1690 1252.4772 -41.5000 -1299.7789 0.0000 36614.6801 7117.2374 59697.0916 295.9475 52579.8542 59760.1235 300.3393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 311000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 311000 WRITING COORDINATES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311100 0 0 0 0 0 0 0 0 0 GPRESSURE: 311100 0 0 0 0 0 0 0 0 0 PRESSAVG: 311100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311100 0 0 0 0 0 0 0 0 0 ENERGY: 311100 3940.4239 6593.8215 5416.7095 1210.8355 -42.9049 -1255.7460 0.0000 36630.0472 7153.7338 59646.9206 297.4651 52493.1868 59701.0411 298.5932 PRESSURE: 311200 0 0 0 0 0 0 0 0 0 GPRESSURE: 311200 0 0 0 0 0 0 0 0 0 PRESSAVG: 311200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311200 0 0 0 0 0 0 0 0 0 ENERGY: 311200 3910.0905 6580.4855 5390.1938 1217.6573 -43.3745 -1333.1720 0.0000 36660.3440 7204.1024 59586.3270 299.5595 52382.2246 59650.2261 297.2813 PRESSURE: 311300 0 0 0 0 0 0 0 0 0 GPRESSURE: 311300 0 0 0 0 0 0 0 0 0 PRESSAVG: 311300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311300 0 0 0 0 0 0 0 0 0 ENERGY: 311300 3818.1210 6697.7732 5413.2386 1236.8601 -43.8382 -1209.4590 0.0000 36630.2762 7081.0117 59623.9835 294.4412 52542.9718 59685.0957 296.8584 PRESSURE: 311400 0 0 0 0 0 0 0 0 0 GPRESSURE: 311400 0 0 0 0 0 0 0 0 0 PRESSAVG: 311400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311400 0 0 0 0 0 0 0 0 0 ENERGY: 311400 3886.6015 6652.8625 5406.5166 1236.8070 -43.4197 -1273.6766 0.0000 36588.1990 7136.4082 59590.2985 296.7447 52453.8903 59647.2568 298.4930 PRESSURE: 311500 0 0 0 0 0 0 0 0 0 GPRESSURE: 311500 0 0 0 0 0 0 0 0 0 PRESSAVG: 311500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311500 0 0 0 0 0 0 0 0 0 ENERGY: 311500 3857.0009 6749.2427 5403.0461 1229.0003 -43.3660 -1322.4478 0.0000 36636.7061 7122.5178 59631.7001 296.1671 52509.1822 59691.4992 297.6499 PRESSURE: 311600 0 0 0 0 0 0 0 0 0 GPRESSURE: 311600 0 0 0 0 0 0 0 0 0 PRESSAVG: 311600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311600 0 0 0 0 0 0 0 0 0 ENERGY: 311600 3892.9469 6563.4730 5420.0800 1274.9024 -43.1983 -1292.3396 0.0000 36614.8276 7259.2307 59689.9227 301.8518 52430.6920 59756.6208 298.6632 PRESSURE: 311700 0 0 0 0 0 0 0 0 0 GPRESSURE: 311700 0 0 0 0 0 0 0 0 0 PRESSAVG: 311700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311700 0 0 0 0 0 0 0 0 0 ENERGY: 311700 3929.2852 6616.7355 5411.4622 1251.7001 -45.3547 -1317.0388 0.0000 36591.1644 7190.6062 59628.5601 298.9983 52437.9539 59697.3647 298.7178 PRESSURE: 311800 0 0 0 0 0 0 0 0 0 GPRESSURE: 311800 0 0 0 0 0 0 0 0 0 PRESSAVG: 311800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311800 0 0 0 0 0 0 0 0 0 ENERGY: 311800 3929.9828 6725.7224 5417.8267 1227.0914 -44.6861 -1275.7871 0.0000 36601.3091 7236.8399 59818.2991 300.9208 52581.4592 59875.5749 299.7942 PRESSURE: 311900 0 0 0 0 0 0 0 0 0 GPRESSURE: 311900 0 0 0 0 0 0 0 0 0 PRESSAVG: 311900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311900 0 0 0 0 0 0 0 0 0 ENERGY: 311900 3884.9559 6673.2538 5437.3770 1271.1954 -42.2412 -1191.3589 0.0000 36601.0866 7176.1614 59810.4300 298.3977 52634.2686 59867.6719 302.6124 PRESSURE: 312000 0 0 0 0 0 0 0 0 0 GPRESSURE: 312000 0 0 0 0 0 0 0 0 0 PRESSAVG: 312000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312000 0 0 0 0 0 0 0 0 0 TIMING: 312000 CPU: 6361.31, 0.0204548/step Wall: 6388.39, 0.0205597/step, 1.08509 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 312000 3958.1005 6577.5517 5385.7589 1254.3544 -43.9651 -1290.4518 0.0000 36630.4179 7312.8987 59784.6652 304.0835 52471.7665 59848.5414 302.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 312000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 312000 WRITING COORDINATES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 312100 0 0 0 0 0 0 0 0 0 GPRESSURE: 312100 0 0 0 0 0 0 0 0 0 PRESSAVG: 312100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312100 0 0 0 0 0 0 0 0 0 ENERGY: 312100 3953.7935 6710.2213 5418.2017 1214.2680 -44.0154 -1327.4416 0.0000 36624.0764 7249.3698 59798.4735 301.4418 52549.1038 59868.6093 300.8368 PRESSURE: 312200 0 0 0 0 0 0 0 0 0 GPRESSURE: 312200 0 0 0 0 0 0 0 0 0 PRESSAVG: 312200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312200 0 0 0 0 0 0 0 0 0 ENERGY: 312200 3947.8598 6580.5412 5430.9880 1263.4163 -42.5872 -1241.7116 0.0000 36634.8255 7127.5400 59700.8720 296.3759 52573.3320 59764.4286 299.8543 LDB: ============= START OF LOAD BALANCING ============== 6394.68 LDB: ============== END OF LOAD BALANCING =============== 6394.68 LDB: =============== DONE WITH MIGRATION ================ 6394.68 PRESSURE: 312300 0 0 0 0 0 0 0 0 0 GPRESSURE: 312300 0 0 0 0 0 0 0 0 0 PRESSAVG: 312300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312300 0 0 0 0 0 0 0 0 0 ENERGY: 312300 3865.8275 6682.1118 5446.0114 1209.6081 -42.5882 -1242.3821 0.0000 36621.0531 7226.8996 59766.5411 300.5075 52539.6416 59822.7437 299.6900 LDB: ============= START OF LOAD BALANCING ============== 6396.75 LDB: ============== END OF LOAD BALANCING =============== 6396.75 LDB: =============== DONE WITH MIGRATION ================ 6396.75 PRESSURE: 312400 0 0 0 0 0 0 0 0 0 GPRESSURE: 312400 0 0 0 0 0 0 0 0 0 PRESSAVG: 312400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312400 0 0 0 0 0 0 0 0 0 ENERGY: 312400 3945.4834 6586.4813 5452.2141 1243.7270 -42.9001 -1224.4447 0.0000 36604.9429 7276.5185 59842.0223 302.5707 52565.5038 59907.5022 302.4436 PRESSURE: 312500 0 0 0 0 0 0 0 0 0 GPRESSURE: 312500 0 0 0 0 0 0 0 0 0 PRESSAVG: 312500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312500 0 0 0 0 0 0 0 0 0 ENERGY: 312500 4008.2949 6679.5864 5431.6156 1223.8163 -40.8561 -1344.7463 0.0000 36656.3478 7201.1031 59815.1618 299.4348 52614.0587 59875.7315 302.6125 PRESSURE: 312600 0 0 0 0 0 0 0 0 0 GPRESSURE: 312600 0 0 0 0 0 0 0 0 0 PRESSAVG: 312600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312600 0 0 0 0 0 0 0 0 0 ENERGY: 312600 3907.9704 6681.5457 5444.0246 1236.1940 -43.4989 -1309.2766 0.0000 36663.5240 7244.3133 59824.7965 301.2316 52580.4832 59886.8554 302.1816 PRESSURE: 312700 0 0 0 0 0 0 0 0 0 GPRESSURE: 312700 0 0 0 0 0 0 0 0 0 PRESSAVG: 312700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312700 0 0 0 0 0 0 0 0 0 ENERGY: 312700 3991.9771 6618.6732 5440.3439 1213.6961 -43.3198 -1319.3137 0.0000 36620.9242 7186.1221 59709.1030 298.8119 52522.9809 59766.7114 302.0246 PRESSURE: 312800 0 0 0 0 0 0 0 0 0 GPRESSURE: 312800 0 0 0 0 0 0 0 0 0 PRESSAVG: 312800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312800 0 0 0 0 0 0 0 0 0 ENERGY: 312800 3898.9273 6653.1733 5427.3925 1263.5914 -41.9951 -1281.6385 0.0000 36634.6848 7194.6476 59748.7832 299.1664 52554.1356 59807.9735 300.2913 PRESSURE: 312900 0 0 0 0 0 0 0 0 0 GPRESSURE: 312900 0 0 0 0 0 0 0 0 0 PRESSAVG: 312900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312900 0 0 0 0 0 0 0 0 0 ENERGY: 312900 3868.7919 6564.6348 5427.5582 1257.1440 -41.1128 -1220.3240 0.0000 36595.2490 7307.8029 59759.7439 303.8716 52451.9411 59831.3901 300.9858 PRESSURE: 313000 0 0 0 0 0 0 0 0 0 GPRESSURE: 313000 0 0 0 0 0 0 0 0 0 PRESSAVG: 313000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313000 0 0 0 0 0 0 0 0 0 TIMING: 313000 CPU: 6381.79, 0.020472/step Wall: 6408.94, 0.0205545/step, 1.07911 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 313000 3996.6711 6539.4894 5447.7777 1324.6820 -41.9462 -1350.2780 0.0000 36630.8651 7173.6677 59720.9288 298.2940 52547.2611 59777.3455 301.7738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 313000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 313000 WRITING COORDINATES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 313100 0 0 0 0 0 0 0 0 0 GPRESSURE: 313100 0 0 0 0 0 0 0 0 0 PRESSAVG: 313100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313100 0 0 0 0 0 0 0 0 0 ENERGY: 313100 3887.3790 6657.1394 5430.3928 1227.5183 -44.5329 -1377.3897 0.0000 36661.4836 7213.2350 59655.2255 299.9393 52441.9905 59721.9138 299.4813 PRESSURE: 313200 0 0 0 0 0 0 0 0 0 GPRESSURE: 313200 0 0 0 0 0 0 0 0 0 PRESSAVG: 313200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313200 0 0 0 0 0 0 0 0 0 ENERGY: 313200 3897.7456 6514.3257 5444.1752 1270.9148 -43.5578 -1283.2614 0.0000 36654.3647 7150.2867 59604.9934 297.3218 52454.7068 59662.3658 297.2329 PRESSURE: 313300 0 0 0 0 0 0 0 0 0 GPRESSURE: 313300 0 0 0 0 0 0 0 0 0 PRESSAVG: 313300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313300 0 0 0 0 0 0 0 0 0 ENERGY: 313300 3848.6977 6604.0651 5449.8304 1246.3741 -42.5406 -1258.6216 0.0000 36661.0346 7138.0480 59646.8876 296.8129 52508.8396 59700.8910 298.2385 PRESSURE: 313400 0 0 0 0 0 0 0 0 0 GPRESSURE: 313400 0 0 0 0 0 0 0 0 0 PRESSAVG: 313400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313400 0 0 0 0 0 0 0 0 0 ENERGY: 313400 3877.7693 6565.8146 5452.4526 1201.6346 -41.3657 -1318.8643 0.0000 36666.6710 7216.6454 59620.7575 300.0811 52404.1121 59691.8161 296.9367 PRESSURE: 313500 0 0 0 0 0 0 0 0 0 GPRESSURE: 313500 0 0 0 0 0 0 0 0 0 PRESSAVG: 313500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313500 0 0 0 0 0 0 0 0 0 ENERGY: 313500 3939.5597 6656.4116 5390.1442 1261.9930 -41.6662 -1282.3749 0.0000 36639.8400 7003.0630 59566.9704 291.1999 52563.9075 59628.4411 297.8083 PRESSURE: 313600 0 0 0 0 0 0 0 0 0 GPRESSURE: 313600 0 0 0 0 0 0 0 0 0 PRESSAVG: 313600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313600 0 0 0 0 0 0 0 0 0 ENERGY: 313600 3918.8389 6544.2491 5389.4883 1238.9885 -39.8470 -1243.8975 0.0000 36638.4210 7160.2068 59606.4482 297.7343 52446.2414 59666.1979 297.8525 PRESSURE: 313700 0 0 0 0 0 0 0 0 0 GPRESSURE: 313700 0 0 0 0 0 0 0 0 0 PRESSAVG: 313700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313700 0 0 0 0 0 0 0 0 0 ENERGY: 313700 3861.8270 6577.5409 5414.3031 1240.4645 -42.4159 -1337.1027 0.0000 36646.1056 7197.4747 59558.1972 299.2839 52360.7225 59618.8518 297.7456 PRESSURE: 313800 0 0 0 0 0 0 0 0 0 GPRESSURE: 313800 0 0 0 0 0 0 0 0 0 PRESSAVG: 313800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313800 0 0 0 0 0 0 0 0 0 ENERGY: 313800 3805.4796 6647.5240 5446.3671 1257.9911 -38.4166 -1272.1450 0.0000 36637.4722 7134.8714 59619.1437 296.6808 52484.2723 59681.8826 297.4350 PRESSURE: 313900 0 0 0 0 0 0 0 0 0 GPRESSURE: 313900 0 0 0 0 0 0 0 0 0 PRESSAVG: 313900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313900 0 0 0 0 0 0 0 0 0 ENERGY: 313900 3900.7185 6598.0138 5435.6339 1257.9106 -38.1383 -1293.1472 0.0000 36629.1104 7107.6478 59597.7494 295.5488 52490.1016 59661.8907 297.6379 PRESSURE: 314000 0 0 0 0 0 0 0 0 0 GPRESSURE: 314000 0 0 0 0 0 0 0 0 0 PRESSAVG: 314000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314000 0 0 0 0 0 0 0 0 0 TIMING: 314000 CPU: 6402.24, 0.0204486/step Wall: 6429.47, 0.0205283/step, 1.07203 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 314000 3890.5583 6659.6252 5411.1490 1228.4453 -39.7664 -1293.7876 0.0000 36595.9987 7163.0396 59615.2622 297.8521 52452.2225 59682.5095 297.7993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 314000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 314000 WRITING COORDINATES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 314100 0 0 0 0 0 0 0 0 0 GPRESSURE: 314100 0 0 0 0 0 0 0 0 0 PRESSAVG: 314100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314100 0 0 0 0 0 0 0 0 0 ENERGY: 314100 3846.8719 6672.5513 5382.4850 1248.7497 -40.8531 -1264.1153 0.0000 36581.5795 7184.3813 59611.6503 298.7395 52427.2690 59672.7542 298.2771 PRESSURE: 314200 0 0 0 0 0 0 0 0 0 GPRESSURE: 314200 0 0 0 0 0 0 0 0 0 PRESSAVG: 314200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314200 0 0 0 0 0 0 0 0 0 ENERGY: 314200 3893.1363 6715.5655 5407.0532 1268.9285 -39.1033 -1230.4192 0.0000 36582.1330 7101.5492 59698.8433 295.2952 52597.2941 59756.5210 299.6913 PRESSURE: 314300 0 0 0 0 0 0 0 0 0 GPRESSURE: 314300 0 0 0 0 0 0 0 0 0 PRESSAVG: 314300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314300 0 0 0 0 0 0 0 0 0 ENERGY: 314300 3957.2781 6601.2227 5380.7610 1222.9709 -39.5489 -1318.2106 0.0000 36600.0928 7295.9063 59700.4722 303.3769 52404.5659 59760.7680 300.7497 PRESSURE: 314400 0 0 0 0 0 0 0 0 0 GPRESSURE: 314400 0 0 0 0 0 0 0 0 0 PRESSAVG: 314400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314400 0 0 0 0 0 0 0 0 0 ENERGY: 314400 3828.8681 6634.1178 5408.0045 1255.6759 -39.7167 -1320.2568 0.0000 36627.6080 7242.8373 59637.1380 301.1702 52394.3007 59702.2787 300.5536 PRESSURE: 314500 0 0 0 0 0 0 0 0 0 GPRESSURE: 314500 0 0 0 0 0 0 0 0 0 PRESSAVG: 314500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314500 0 0 0 0 0 0 0 0 0 ENERGY: 314500 3893.2741 6644.0963 5370.8807 1236.8705 -39.2685 -1314.3486 0.0000 36644.7863 7183.9697 59620.2603 298.7224 52436.2906 59683.2804 299.2681 PRESSURE: 314600 0 0 0 0 0 0 0 0 0 GPRESSURE: 314600 0 0 0 0 0 0 0 0 0 PRESSAVG: 314600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314600 0 0 0 0 0 0 0 0 0 ENERGY: 314600 3947.9596 6584.7522 5373.0573 1238.1369 -39.8286 -1341.1112 0.0000 36625.6340 7145.0476 59533.6479 297.1039 52388.6003 59605.0480 297.1198 PRESSURE: 314700 0 0 0 0 0 0 0 0 0 GPRESSURE: 314700 0 0 0 0 0 0 0 0 0 PRESSAVG: 314700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314700 0 0 0 0 0 0 0 0 0 ENERGY: 314700 3936.5413 6578.6773 5394.3115 1267.6509 -41.6844 -1302.5210 0.0000 36601.2719 7133.0852 59567.3326 296.6065 52434.2475 59628.5806 297.3102 PRESSURE: 314800 0 0 0 0 0 0 0 0 0 GPRESSURE: 314800 0 0 0 0 0 0 0 0 0 PRESSAVG: 314800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314800 0 0 0 0 0 0 0 0 0 ENERGY: 314800 3849.0693 6609.6963 5398.7684 1251.1474 -40.7358 -1288.6482 0.0000 36598.4919 7210.2780 59588.0673 299.8163 52377.7893 59642.8862 297.1364 PRESSURE: 314900 0 0 0 0 0 0 0 0 0 GPRESSURE: 314900 0 0 0 0 0 0 0 0 0 PRESSAVG: 314900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314900 0 0 0 0 0 0 0 0 0 ENERGY: 314900 3951.1047 6613.5103 5424.6180 1238.5004 -41.6129 -1291.5528 0.0000 36609.6194 7100.4217 59604.6087 295.2483 52504.1869 59667.3554 299.2743 PRESSURE: 315000 0 0 0 0 0 0 0 0 0 GPRESSURE: 315000 0 0 0 0 0 0 0 0 0 PRESSAVG: 315000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315000 0 0 0 0 0 0 0 0 0 TIMING: 315000 CPU: 6422.67, 0.0204373/step Wall: 6450, 0.0205278/step, 1.0663 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 315000 3894.7900 6666.8555 5442.2572 1214.9596 -41.0679 -1270.2120 0.0000 36595.2274 7245.8037 59748.6136 301.2935 52502.8098 59815.2442 298.9038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 315100 0 0 0 0 0 0 0 0 0 GPRESSURE: 315100 0 0 0 0 0 0 0 0 0 PRESSAVG: 315100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315100 0 0 0 0 0 0 0 0 0 ENERGY: 315100 3951.5308 6617.2814 5453.0888 1262.6108 -42.6918 -1297.6273 0.0000 36596.1883 7163.9790 59704.3600 297.8911 52540.3809 59771.6366 300.8495 PRESSURE: 315200 0 0 0 0 0 0 0 0 0 GPRESSURE: 315200 0 0 0 0 0 0 0 0 0 PRESSAVG: 315200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315200 0 0 0 0 0 0 0 0 0 ENERGY: 315200 3890.6122 6662.9555 5418.2636 1232.0737 -41.2512 -1253.5989 0.0000 36586.1423 7184.2631 59679.4603 298.7346 52495.1972 59741.5202 299.4363 PRESSURE: 315300 0 0 0 0 0 0 0 0 0 GPRESSURE: 315300 0 0 0 0 0 0 0 0 0 PRESSAVG: 315300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315300 0 0 0 0 0 0 0 0 0 ENERGY: 315300 3914.3238 6655.8299 5371.2827 1268.7849 -41.1062 -1323.5320 0.0000 36601.7817 7298.3081 59745.6728 303.4768 52447.3647 59811.5573 301.3445 PRESSURE: 315400 0 0 0 0 0 0 0 0 0 GPRESSURE: 315400 0 0 0 0 0 0 0 0 0 PRESSAVG: 315400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315400 0 0 0 0 0 0 0 0 0 ENERGY: 315400 4018.5065 6604.0565 5420.9948 1228.8838 -42.6605 -1282.5646 0.0000 36610.3883 7287.7114 59845.3162 303.0361 52557.6048 59905.6931 301.4515 PRESSURE: 315500 0 0 0 0 0 0 0 0 0 GPRESSURE: 315500 0 0 0 0 0 0 0 0 0 PRESSAVG: 315500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315500 0 0 0 0 0 0 0 0 0 ENERGY: 315500 3974.0811 6667.6879 5358.8759 1316.8219 -42.6747 -1352.7629 0.0000 36632.1521 7263.0281 59817.2094 302.0097 52554.1813 59879.1145 303.0386 PRESSURE: 315600 0 0 0 0 0 0 0 0 0 GPRESSURE: 315600 0 0 0 0 0 0 0 0 0 PRESSAVG: 315600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315600 0 0 0 0 0 0 0 0 0 ENERGY: 315600 3981.4089 6618.6991 5395.6629 1243.4729 -44.9322 -1308.4668 0.0000 36633.7842 7260.8400 59780.4691 301.9188 52519.6291 59843.9452 302.7336 PRESSURE: 315700 0 0 0 0 0 0 0 0 0 GPRESSURE: 315700 0 0 0 0 0 0 0 0 0 PRESSAVG: 315700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315700 0 0 0 0 0 0 0 0 0 ENERGY: 315700 3930.4618 6609.7471 5448.2844 1271.2078 -45.9816 -1334.8038 0.0000 36602.0878 7224.4276 59705.4311 300.4047 52481.0036 59778.6633 300.9961 PRESSURE: 315800 0 0 0 0 0 0 0 0 0 GPRESSURE: 315800 0 0 0 0 0 0 0 0 0 PRESSAVG: 315800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315800 0 0 0 0 0 0 0 0 0 ENERGY: 315800 3905.6045 6565.9605 5433.8657 1251.3723 -44.9622 -1288.0381 0.0000 36603.9177 7198.0567 59625.7770 299.3081 52427.7204 59688.9418 298.6167 PRESSURE: 315900 0 0 0 0 0 0 0 0 0 GPRESSURE: 315900 0 0 0 0 0 0 0 0 0 PRESSAVG: 315900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315900 0 0 0 0 0 0 0 0 0 ENERGY: 315900 3950.1103 6506.6950 5420.8128 1217.0128 -43.1256 -1285.9153 0.0000 36601.7661 7180.5840 59547.9401 298.5816 52367.3561 59613.8369 298.0016 PRESSURE: 316000 0 0 0 0 0 0 0 0 0 GPRESSURE: 316000 0 0 0 0 0 0 0 0 0 PRESSAVG: 316000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316000 0 0 0 0 0 0 0 0 0 TIMING: 316000 CPU: 6443.01, 0.0203332/step Wall: 6470.43, 0.0204286/step, 1.05548 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 316000 3947.1987 6564.9511 5382.2558 1259.8546 -43.6412 -1277.1772 0.0000 36581.9499 7141.3922 59556.7841 296.9519 52415.3918 59623.1388 298.3458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 316000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 316000 WRITING COORDINATES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316100 0 0 0 0 0 0 0 0 0 GPRESSURE: 316100 0 0 0 0 0 0 0 0 0 PRESSAVG: 316100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316100 0 0 0 0 0 0 0 0 0 ENERGY: 316100 3935.8309 6507.3020 5368.6340 1244.5423 -42.5162 -1279.3105 0.0000 36589.3858 7244.8231 59568.6914 301.2528 52323.8683 59633.4247 298.7066 PRESSURE: 316200 0 0 0 0 0 0 0 0 0 GPRESSURE: 316200 0 0 0 0 0 0 0 0 0 PRESSAVG: 316200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316200 0 0 0 0 0 0 0 0 0 ENERGY: 316200 3939.9455 6619.2297 5409.9949 1217.7551 -42.4927 -1283.3207 0.0000 36615.6759 7210.2365 59687.0242 299.8146 52476.7877 59745.7732 298.5388 LDB: ============= START OF LOAD BALANCING ============== 6476.66 LDB: ============== END OF LOAD BALANCING =============== 6476.66 LDB: =============== DONE WITH MIGRATION ================ 6476.66 PRESSURE: 316300 0 0 0 0 0 0 0 0 0 GPRESSURE: 316300 0 0 0 0 0 0 0 0 0 PRESSAVG: 316300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316300 0 0 0 0 0 0 0 0 0 ENERGY: 316300 3949.3491 6571.9620 5396.7154 1225.0722 -42.1112 -1212.1478 0.0000 36603.6052 7236.4040 59728.8490 300.9027 52492.4449 59784.9365 300.2027 LDB: ============= START OF LOAD BALANCING ============== 6478.71 LDB: ============== END OF LOAD BALANCING =============== 6478.71 LDB: =============== DONE WITH MIGRATION ================ 6478.71 PRESSURE: 316400 0 0 0 0 0 0 0 0 0 GPRESSURE: 316400 0 0 0 0 0 0 0 0 0 PRESSAVG: 316400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316400 0 0 0 0 0 0 0 0 0 ENERGY: 316400 3947.7677 6708.7993 5408.5257 1233.0729 -43.8740 -1287.1139 0.0000 36597.6534 7191.7550 59756.5860 299.0461 52564.8310 59818.9597 301.0813 PRESSURE: 316500 0 0 0 0 0 0 0 0 0 GPRESSURE: 316500 0 0 0 0 0 0 0 0 0 PRESSAVG: 316500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316500 0 0 0 0 0 0 0 0 0 ENERGY: 316500 3936.9296 6655.5981 5436.1973 1225.0277 -41.7782 -1335.1979 0.0000 36603.3903 7269.0430 59749.2101 302.2599 52480.1671 59810.6095 301.0011 PRESSURE: 316600 0 0 0 0 0 0 0 0 0 GPRESSURE: 316600 0 0 0 0 0 0 0 0 0 PRESSAVG: 316600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316600 0 0 0 0 0 0 0 0 0 ENERGY: 316600 3998.4120 6684.5984 5392.5383 1227.6088 -41.6113 -1323.3489 0.0000 36601.6945 7285.8749 59825.7667 302.9598 52539.8918 59886.1427 302.0268 PRESSURE: 316700 0 0 0 0 0 0 0 0 0 GPRESSURE: 316700 0 0 0 0 0 0 0 0 0 PRESSAVG: 316700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316700 0 0 0 0 0 0 0 0 0 ENERGY: 316700 3899.5224 6589.7467 5421.9517 1224.0502 -41.3003 -1266.9047 0.0000 36603.6488 7360.6077 59791.3223 306.0673 52430.7146 59853.4766 302.1393 PRESSURE: 316800 0 0 0 0 0 0 0 0 0 GPRESSURE: 316800 0 0 0 0 0 0 0 0 0 PRESSAVG: 316800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316800 0 0 0 0 0 0 0 0 0 ENERGY: 316800 4039.0225 6654.1095 5407.9494 1176.9834 -42.9318 -1290.6946 0.0000 36639.5250 7206.9167 59790.8801 299.6765 52583.9634 59860.5203 303.0422 PRESSURE: 316900 0 0 0 0 0 0 0 0 0 GPRESSURE: 316900 0 0 0 0 0 0 0 0 0 PRESSAVG: 316900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316900 0 0 0 0 0 0 0 0 0 ENERGY: 316900 4010.8216 6726.9568 5416.3384 1239.4029 -43.1561 -1311.1797 0.0000 36630.3470 7167.9055 59837.4364 298.0544 52669.5308 59898.7081 302.3860 PRESSURE: 317000 0 0 0 0 0 0 0 0 0 GPRESSURE: 317000 0 0 0 0 0 0 0 0 0 PRESSAVG: 317000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317000 0 0 0 0 0 0 0 0 0 TIMING: 317000 CPU: 6463.34, 0.0203317/step Wall: 6490.84, 0.0204098/step, 1.04884 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 317000 3994.3581 6732.2093 5352.8173 1253.6569 -44.3133 -1398.4621 0.0000 36629.5259 7267.9723 59787.7644 302.2153 52519.7921 59852.0955 301.5902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 317000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 317000 WRITING COORDINATES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 317100 0 0 0 0 0 0 0 0 0 GPRESSURE: 317100 0 0 0 0 0 0 0 0 0 PRESSAVG: 317100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317100 0 0 0 0 0 0 0 0 0 ENERGY: 317100 3904.7696 6575.9412 5437.1902 1251.2913 -43.3950 -1254.6654 0.0000 36596.3547 7213.2039 59680.6905 299.9380 52467.4866 59744.6711 301.2736 PRESSURE: 317200 0 0 0 0 0 0 0 0 0 GPRESSURE: 317200 0 0 0 0 0 0 0 0 0 PRESSAVG: 317200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317200 0 0 0 0 0 0 0 0 0 ENERGY: 317200 4007.9916 6595.1129 5404.9032 1257.6205 -41.1975 -1309.1866 0.0000 36622.1250 7156.3512 59693.7203 297.5739 52537.3691 59759.1606 299.7941 PRESSURE: 317300 0 0 0 0 0 0 0 0 0 GPRESSURE: 317300 0 0 0 0 0 0 0 0 0 PRESSAVG: 317300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317300 0 0 0 0 0 0 0 0 0 ENERGY: 317300 3973.6046 6644.3802 5420.4452 1233.5782 -41.2420 -1320.6370 0.0000 36605.0541 7131.0272 59646.2104 296.5209 52515.1832 59713.7099 299.2844 PRESSURE: 317400 0 0 0 0 0 0 0 0 0 GPRESSURE: 317400 0 0 0 0 0 0 0 0 0 PRESSAVG: 317400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317400 0 0 0 0 0 0 0 0 0 ENERGY: 317400 3973.7204 6588.6791 5433.7284 1243.3300 -42.9268 -1291.8743 0.0000 36610.5394 7172.6498 59687.8460 298.2517 52515.1962 59751.1288 299.3982 PRESSURE: 317500 0 0 0 0 0 0 0 0 0 GPRESSURE: 317500 0 0 0 0 0 0 0 0 0 PRESSAVG: 317500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317500 0 0 0 0 0 0 0 0 0 ENERGY: 317500 3988.3369 6668.1036 5443.3997 1250.1101 -43.0277 -1371.6706 0.0000 36633.2903 7136.5921 59705.1343 296.7523 52568.5422 59761.9700 299.9781 PRESSURE: 317600 0 0 0 0 0 0 0 0 0 GPRESSURE: 317600 0 0 0 0 0 0 0 0 0 PRESSAVG: 317600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317600 0 0 0 0 0 0 0 0 0 ENERGY: 317600 3917.0977 6579.5661 5427.6878 1278.4085 -41.8729 -1262.2435 0.0000 36619.4837 7255.2861 59773.4135 301.6878 52518.1274 59837.3599 301.4898 PRESSURE: 317700 0 0 0 0 0 0 0 0 0 GPRESSURE: 317700 0 0 0 0 0 0 0 0 0 PRESSAVG: 317700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317700 0 0 0 0 0 0 0 0 0 ENERGY: 317700 3878.1189 6672.2349 5397.5721 1246.7269 -42.9803 -1251.3451 0.0000 36597.3646 7241.9072 59739.5992 301.1315 52497.6920 59806.3807 301.8075 PRESSURE: 317800 0 0 0 0 0 0 0 0 0 GPRESSURE: 317800 0 0 0 0 0 0 0 0 0 PRESSAVG: 317800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317800 0 0 0 0 0 0 0 0 0 ENERGY: 317800 3863.7781 6639.7574 5391.1660 1227.2833 -43.1749 -1246.9790 0.0000 36613.0505 7214.0590 59658.9403 299.9735 52444.8814 59725.2585 300.7922 PRESSURE: 317900 0 0 0 0 0 0 0 0 0 GPRESSURE: 317900 0 0 0 0 0 0 0 0 0 PRESSAVG: 317900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317900 0 0 0 0 0 0 0 0 0 ENERGY: 317900 3881.4764 6664.3231 5421.1662 1197.5004 -40.5736 -1286.0798 0.0000 36606.2975 7153.4889 59597.5992 297.4549 52444.1103 59657.7334 300.1237 PRESSURE: 318000 0 0 0 0 0 0 0 0 0 GPRESSURE: 318000 0 0 0 0 0 0 0 0 0 PRESSAVG: 318000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318000 0 0 0 0 0 0 0 0 0 TIMING: 318000 CPU: 6483.79, 0.0204526/step Wall: 6511.36, 0.0205282/step, 1.04922 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 318000 3976.5503 6624.3793 5386.1418 1223.5384 -39.1053 -1323.6807 0.0000 36656.1585 7146.3772 59650.3595 297.1592 52503.9823 59721.0484 298.6649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 318000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 318000 WRITING COORDINATES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 318100 0 0 0 0 0 0 0 0 0 GPRESSURE: 318100 0 0 0 0 0 0 0 0 0 PRESSAVG: 318100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318100 0 0 0 0 0 0 0 0 0 ENERGY: 318100 3937.2651 6641.5045 5407.9844 1213.2003 -39.2361 -1376.6988 0.0000 36672.2750 7201.1951 59657.4895 299.4386 52456.2944 59724.3016 298.1286 PRESSURE: 318200 0 0 0 0 0 0 0 0 0 GPRESSURE: 318200 0 0 0 0 0 0 0 0 0 PRESSAVG: 318200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318200 0 0 0 0 0 0 0 0 0 ENERGY: 318200 3864.2765 6672.6604 5400.1701 1242.7313 -39.6585 -1258.7068 0.0000 36670.6834 7192.3078 59744.4642 299.0691 52552.1563 59812.3336 299.7733 PRESSURE: 318300 0 0 0 0 0 0 0 0 0 GPRESSURE: 318300 0 0 0 0 0 0 0 0 0 PRESSAVG: 318300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318300 0 0 0 0 0 0 0 0 0 ENERGY: 318300 3905.5484 6644.0417 5409.1464 1189.9400 -40.8199 -1268.8112 0.0000 36639.4447 7267.0363 59745.5263 302.1764 52478.4900 59811.3238 301.8088 PRESSURE: 318400 0 0 0 0 0 0 0 0 0 GPRESSURE: 318400 0 0 0 0 0 0 0 0 0 PRESSAVG: 318400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318400 0 0 0 0 0 0 0 0 0 ENERGY: 318400 4021.6898 6639.2230 5451.9160 1230.1514 -42.8061 -1273.3205 0.0000 36621.4096 7161.6207 59809.8837 297.7930 52648.2631 59876.2536 301.0198 PRESSURE: 318500 0 0 0 0 0 0 0 0 0 GPRESSURE: 318500 0 0 0 0 0 0 0 0 0 PRESSAVG: 318500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318500 0 0 0 0 0 0 0 0 0 ENERGY: 318500 3977.8683 6672.9867 5424.4048 1240.0402 -42.7511 -1303.8496 0.0000 36616.9391 7174.6388 59760.2772 298.3344 52585.6384 59825.2743 302.1486 PRESSURE: 318600 0 0 0 0 0 0 0 0 0 GPRESSURE: 318600 0 0 0 0 0 0 0 0 0 PRESSAVG: 318600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318600 0 0 0 0 0 0 0 0 0 ENERGY: 318600 3984.3827 6678.6280 5468.8275 1235.4897 -42.4983 -1286.6363 0.0000 36618.1278 7220.4893 59876.8104 300.2409 52656.3211 59941.5399 301.9632 PRESSURE: 318700 0 0 0 0 0 0 0 0 0 GPRESSURE: 318700 0 0 0 0 0 0 0 0 0 PRESSAVG: 318700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318700 0 0 0 0 0 0 0 0 0 ENERGY: 318700 3909.9360 6592.0903 5403.7684 1217.4786 -42.5760 -1226.3922 0.0000 36630.6171 7402.4811 59887.4032 307.8085 52484.9221 59952.4988 303.5779 PRESSURE: 318800 0 0 0 0 0 0 0 0 0 GPRESSURE: 318800 0 0 0 0 0 0 0 0 0 PRESSAVG: 318800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318800 0 0 0 0 0 0 0 0 0 ENERGY: 318800 3930.2794 6589.6635 5406.6265 1262.3595 -42.7441 -1264.0667 0.0000 36619.2972 7233.6626 59735.0779 300.7887 52501.4153 59792.9735 302.1107 PRESSURE: 318900 0 0 0 0 0 0 0 0 0 GPRESSURE: 318900 0 0 0 0 0 0 0 0 0 PRESSAVG: 318900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318900 0 0 0 0 0 0 0 0 0 ENERGY: 318900 3924.6572 6619.1027 5449.4031 1208.1739 -43.3459 -1345.7868 0.0000 36626.3942 7262.3063 59700.9046 301.9797 52438.5983 59770.3170 301.6287 PRESSURE: 319000 0 0 0 0 0 0 0 0 0 GPRESSURE: 319000 0 0 0 0 0 0 0 0 0 PRESSAVG: 319000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319000 0 0 0 0 0 0 0 0 0 TIMING: 319000 CPU: 6504.23, 0.0204418/step Wall: 6531.93, 0.0205635/step, 1.04531 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 319000 3945.9446 6696.0220 5410.7698 1221.2604 -44.0016 -1363.5979 0.0000 36635.1028 7296.1296 59797.6296 303.3862 52501.5000 59869.6883 301.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 319000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 319000 WRITING COORDINATES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 319100 0 0 0 0 0 0 0 0 0 GPRESSURE: 319100 0 0 0 0 0 0 0 0 0 PRESSAVG: 319100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319100 0 0 0 0 0 0 0 0 0 ENERGY: 319100 3933.9204 6629.9614 5437.5416 1264.4182 -41.4453 -1276.6235 0.0000 36637.9971 7199.9833 59785.7532 299.3882 52585.7699 59850.1877 301.1199 PRESSURE: 319200 0 0 0 0 0 0 0 0 0 GPRESSURE: 319200 0 0 0 0 0 0 0 0 0 PRESSAVG: 319200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319200 0 0 0 0 0 0 0 0 0 ENERGY: 319200 3866.6265 6680.0825 5375.0997 1226.1320 -42.8715 -1214.1699 0.0000 36613.7045 7295.8710 59800.4748 303.3754 52504.6038 59864.0895 301.9116 PRESSURE: 319300 0 0 0 0 0 0 0 0 0 GPRESSURE: 319300 0 0 0 0 0 0 0 0 0 PRESSAVG: 319300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319300 0 0 0 0 0 0 0 0 0 ENERGY: 319300 3870.5994 6563.3683 5382.4038 1308.6451 -43.5789 -1254.0813 0.0000 36651.9560 7193.7748 59673.0873 299.1301 52479.3124 59731.5070 300.7699 PRESSURE: 319400 0 0 0 0 0 0 0 0 0 GPRESSURE: 319400 0 0 0 0 0 0 0 0 0 PRESSAVG: 319400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319400 0 0 0 0 0 0 0 0 0 ENERGY: 319400 3975.4447 6648.2910 5428.2221 1230.4748 -41.9514 -1299.7960 0.0000 36648.8507 7166.7371 59756.2731 298.0058 52589.5360 59811.3648 300.8508 PRESSURE: 319500 0 0 0 0 0 0 0 0 0 GPRESSURE: 319500 0 0 0 0 0 0 0 0 0 PRESSAVG: 319500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319500 0 0 0 0 0 0 0 0 0 ENERGY: 319500 3907.0212 6604.7897 5426.6099 1222.7835 -41.3252 -1326.3564 0.0000 36629.0380 7259.4398 59682.0005 301.8605 52422.5607 59752.1288 301.2840 PRESSURE: 319600 0 0 0 0 0 0 0 0 0 GPRESSURE: 319600 0 0 0 0 0 0 0 0 0 PRESSAVG: 319600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319600 0 0 0 0 0 0 0 0 0 ENERGY: 319600 3853.4566 6611.6014 5450.6146 1242.2867 -41.2679 -1274.4240 0.0000 36629.1151 7277.5090 59748.8915 302.6119 52471.3825 59811.2558 299.9795 PRESSURE: 319700 0 0 0 0 0 0 0 0 0 GPRESSURE: 319700 0 0 0 0 0 0 0 0 0 PRESSAVG: 319700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319700 0 0 0 0 0 0 0 0 0 ENERGY: 319700 4004.0750 6563.6010 5466.0021 1202.8838 -42.3205 -1272.3595 0.0000 36616.3266 7159.5696 59697.7781 297.7078 52538.2086 59755.5721 301.0797 PRESSURE: 319800 0 0 0 0 0 0 0 0 0 GPRESSURE: 319800 0 0 0 0 0 0 0 0 0 PRESSAVG: 319800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319800 0 0 0 0 0 0 0 0 0 ENERGY: 319800 3890.7562 6635.3294 5392.2537 1283.8163 -43.4528 -1357.8837 0.0000 36634.9877 7165.3690 59601.1758 297.9489 52435.8068 59666.5200 299.0103 PRESSURE: 319900 0 0 0 0 0 0 0 0 0 GPRESSURE: 319900 0 0 0 0 0 0 0 0 0 PRESSAVG: 319900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319900 0 0 0 0 0 0 0 0 0 ENERGY: 319900 3797.2677 6605.2619 5360.7385 1313.5788 -41.2240 -1241.1476 0.0000 36616.3169 7187.7123 59598.5045 298.8780 52410.7922 59653.4391 298.3192 PRESSURE: 320000 0 0 0 0 0 0 0 0 0 GPRESSURE: 320000 0 0 0 0 0 0 0 0 0 PRESSAVG: 320000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320000 0 0 0 0 0 0 0 0 0 TIMING: 320000 CPU: 6524.71, 0.0204825/step Wall: 6552.51, 0.0205836/step, 1.04062 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320000 3906.7357 6612.5345 5403.4374 1252.7569 -41.2589 -1335.8436 0.0000 36658.0452 7173.8409 59630.2482 298.3012 52456.4073 59692.2616 299.0120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 320100 0 0 0 0 0 0 0 0 0 GPRESSURE: 320100 0 0 0 0 0 0 0 0 0 PRESSAVG: 320100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320100 0 0 0 0 0 0 0 0 0 ENERGY: 320100 3914.8479 6545.3530 5449.3728 1235.0534 -40.2311 -1340.3704 0.0000 36640.1580 7266.4988 59670.6824 302.1541 52404.1835 59735.9629 299.9615 PRESSURE: 320200 0 0 0 0 0 0 0 0 0 GPRESSURE: 320200 0 0 0 0 0 0 0 0 0 PRESSAVG: 320200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320200 0 0 0 0 0 0 0 0 0 ENERGY: 320200 3847.3196 6619.9261 5411.4738 1189.0398 -40.5774 -1271.7850 0.0000 36652.5328 7170.6216 59578.5513 298.1673 52407.9297 59640.8957 300.0745 LDB: ============= START OF LOAD BALANCING ============== 6558.78 LDB: ============== END OF LOAD BALANCING =============== 6558.78 LDB: =============== DONE WITH MIGRATION ================ 6558.78 PRESSURE: 320300 0 0 0 0 0 0 0 0 0 GPRESSURE: 320300 0 0 0 0 0 0 0 0 0 PRESSAVG: 320300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320300 0 0 0 0 0 0 0 0 0 ENERGY: 320300 3933.9040 6561.6144 5416.2431 1272.6288 -41.2583 -1345.2489 0.0000 36651.5253 7112.9058 59562.3143 295.7674 52449.4085 59629.2301 297.7690 LDB: ============= START OF LOAD BALANCING ============== 6560.84 LDB: ============== END OF LOAD BALANCING =============== 6560.84 LDB: =============== DONE WITH MIGRATION ================ 6560.84 PRESSURE: 320400 0 0 0 0 0 0 0 0 0 GPRESSURE: 320400 0 0 0 0 0 0 0 0 0 PRESSAVG: 320400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320400 0 0 0 0 0 0 0 0 0 ENERGY: 320400 3825.9623 6574.3388 5414.4665 1250.7402 -41.0138 -1237.6261 0.0000 36650.8995 7083.2465 59521.0140 294.5341 52437.7675 59578.4604 296.7216 PRESSURE: 320500 0 0 0 0 0 0 0 0 0 GPRESSURE: 320500 0 0 0 0 0 0 0 0 0 PRESSAVG: 320500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320500 0 0 0 0 0 0 0 0 0 ENERGY: 320500 3885.7425 6634.7061 5460.8172 1219.1061 -41.9023 -1361.3354 0.0000 36655.5055 7118.5427 59571.1823 296.0018 52452.6397 59628.9920 297.4499 PRESSURE: 320600 0 0 0 0 0 0 0 0 0 GPRESSURE: 320600 0 0 0 0 0 0 0 0 0 PRESSAVG: 320600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320600 0 0 0 0 0 0 0 0 0 ENERGY: 320600 3838.7068 6580.9147 5445.1382 1234.2085 -40.1220 -1333.7113 0.0000 36624.6789 7120.2606 59470.0744 296.0732 52349.8139 59537.4196 297.0952 PRESSURE: 320700 0 0 0 0 0 0 0 0 0 GPRESSURE: 320700 0 0 0 0 0 0 0 0 0 PRESSAVG: 320700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320700 0 0 0 0 0 0 0 0 0 ENERGY: 320700 3881.8821 6563.7659 5458.1958 1248.0026 -41.7632 -1324.3729 0.0000 36606.8956 7162.4524 59555.0583 297.8276 52392.6059 59620.9963 295.7043 PRESSURE: 320800 0 0 0 0 0 0 0 0 0 GPRESSURE: 320800 0 0 0 0 0 0 0 0 0 PRESSAVG: 320800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320800 0 0 0 0 0 0 0 0 0 ENERGY: 320800 3858.2415 6553.8242 5415.1773 1238.8011 -41.7805 -1319.6394 0.0000 36606.9069 7206.7356 59518.2669 299.6690 52311.5312 59582.7227 296.3478 PRESSURE: 320900 0 0 0 0 0 0 0 0 0 GPRESSURE: 320900 0 0 0 0 0 0 0 0 0 PRESSAVG: 320900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320900 0 0 0 0 0 0 0 0 0 ENERGY: 320900 3844.2418 6569.3447 5373.4433 1246.9977 -41.3780 -1202.5451 0.0000 36597.9514 7188.9303 59576.9861 298.9286 52388.0558 59637.9234 297.1099 PRESSURE: 321000 0 0 0 0 0 0 0 0 0 GPRESSURE: 321000 0 0 0 0 0 0 0 0 0 PRESSAVG: 321000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321000 0 0 0 0 0 0 0 0 0 TIMING: 321000 CPU: 6545.17, 0.0204599/step Wall: 6573.05, 0.0205408/step, 1.03275 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 321000 3866.0111 6566.9857 5374.9264 1212.1203 -40.6035 -1272.1585 0.0000 36598.2424 7163.7236 59469.2475 297.8805 52305.5239 59531.7028 297.0580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 321000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 321000 WRITING COORDINATES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 321100 0 0 0 0 0 0 0 0 0 GPRESSURE: 321100 0 0 0 0 0 0 0 0 0 PRESSAVG: 321100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321100 0 0 0 0 0 0 0 0 0 ENERGY: 321100 3923.5094 6511.0879 5411.6628 1230.7024 -39.4842 -1247.9791 0.0000 36583.5160 7192.7094 59565.7246 299.0858 52373.0152 59634.0908 297.9819 PRESSURE: 321200 0 0 0 0 0 0 0 0 0 GPRESSURE: 321200 0 0 0 0 0 0 0 0 0 PRESSAVG: 321200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321200 0 0 0 0 0 0 0 0 0 ENERGY: 321200 3892.8760 6617.8058 5429.5435 1205.6109 -38.7591 -1269.0782 0.0000 36582.4434 7201.9650 59622.4073 299.4706 52420.4423 59681.7105 298.6331 PRESSURE: 321300 0 0 0 0 0 0 0 0 0 GPRESSURE: 321300 0 0 0 0 0 0 0 0 0 PRESSAVG: 321300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321300 0 0 0 0 0 0 0 0 0 ENERGY: 321300 3892.6519 6621.1267 5476.0801 1220.1010 -40.4826 -1362.4040 0.0000 36618.3447 7189.0589 59614.4767 298.9340 52425.4178 59678.4187 299.1419 PRESSURE: 321400 0 0 0 0 0 0 0 0 0 GPRESSURE: 321400 0 0 0 0 0 0 0 0 0 PRESSAVG: 321400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321400 0 0 0 0 0 0 0 0 0 ENERGY: 321400 3921.3403 6538.3889 5462.5181 1242.1524 -39.8694 -1276.4604 0.0000 36615.5956 7169.2174 59632.8830 298.1089 52463.6656 59693.0227 300.3868 PRESSURE: 321500 0 0 0 0 0 0 0 0 0 GPRESSURE: 321500 0 0 0 0 0 0 0 0 0 PRESSAVG: 321500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321500 0 0 0 0 0 0 0 0 0 ENERGY: 321500 3940.0504 6505.3915 5454.1187 1203.5807 -41.1302 -1217.7458 0.0000 36613.7450 7147.3407 59605.3509 297.1993 52458.0102 59670.2788 299.3427 PRESSURE: 321600 0 0 0 0 0 0 0 0 0 GPRESSURE: 321600 0 0 0 0 0 0 0 0 0 PRESSAVG: 321600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321600 0 0 0 0 0 0 0 0 0 ENERGY: 321600 3907.9523 6523.5222 5426.6005 1217.4837 -42.2936 -1281.9650 0.0000 36630.3740 7172.5297 59554.2037 298.2467 52381.6740 59623.9298 297.7136 PRESSURE: 321700 0 0 0 0 0 0 0 0 0 GPRESSURE: 321700 0 0 0 0 0 0 0 0 0 PRESSAVG: 321700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321700 0 0 0 0 0 0 0 0 0 ENERGY: 321700 3899.6904 6495.1794 5426.2698 1255.8364 -41.6110 -1215.9952 0.0000 36597.5143 7184.9168 59601.8009 298.7617 52416.8841 59661.6787 298.7057 PRESSURE: 321800 0 0 0 0 0 0 0 0 0 GPRESSURE: 321800 0 0 0 0 0 0 0 0 0 PRESSAVG: 321800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321800 0 0 0 0 0 0 0 0 0 ENERGY: 321800 3984.9998 6572.6374 5391.5364 1222.0213 -40.7121 -1351.6861 0.0000 36633.1328 7204.0560 59615.9855 299.5576 52411.9295 59675.0980 297.7119 PRESSURE: 321900 0 0 0 0 0 0 0 0 0 GPRESSURE: 321900 0 0 0 0 0 0 0 0 0 PRESSAVG: 321900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321900 0 0 0 0 0 0 0 0 0 ENERGY: 321900 3883.2306 6624.1028 5422.7041 1227.9640 -40.7054 -1339.3457 0.0000 36635.7056 7239.9717 59653.6277 301.0510 52413.6560 59721.5936 298.5556 PRESSURE: 322000 0 0 0 0 0 0 0 0 0 GPRESSURE: 322000 0 0 0 0 0 0 0 0 0 PRESSAVG: 322000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322000 0 0 0 0 0 0 0 0 0 TIMING: 322000 CPU: 6565.6, 0.0204221/step Wall: 6593.56, 0.0205029/step, 1.02515 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 322000 3900.9963 6598.9950 5471.9207 1228.8013 -42.3432 -1316.3591 0.0000 36619.0962 7187.6777 59648.7850 298.8765 52461.1073 59713.1708 298.5242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 322000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 322000 WRITING COORDINATES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 322100 0 0 0 0 0 0 0 0 0 GPRESSURE: 322100 0 0 0 0 0 0 0 0 0 PRESSAVG: 322100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322100 0 0 0 0 0 0 0 0 0 ENERGY: 322100 3854.3755 6651.4609 5433.8905 1261.7572 -42.3474 -1272.2678 0.0000 36603.2176 7205.8452 59695.9316 299.6320 52490.0864 59762.1111 299.5705 PRESSURE: 322200 0 0 0 0 0 0 0 0 0 GPRESSURE: 322200 0 0 0 0 0 0 0 0 0 PRESSAVG: 322200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322200 0 0 0 0 0 0 0 0 0 ENERGY: 322200 3888.2031 6611.7906 5410.0630 1219.2770 -43.6379 -1343.6929 0.0000 36607.8441 7209.8832 59559.7303 299.7999 52349.8471 59623.7844 299.4181 PRESSURE: 322300 0 0 0 0 0 0 0 0 0 GPRESSURE: 322300 0 0 0 0 0 0 0 0 0 PRESSAVG: 322300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322300 0 0 0 0 0 0 0 0 0 ENERGY: 322300 3925.2674 6612.2781 5436.9650 1217.9654 -44.1749 -1313.9509 0.0000 36612.1746 7115.5359 59562.0605 295.8768 52446.5246 59624.0944 297.2648 PRESSURE: 322400 0 0 0 0 0 0 0 0 0 GPRESSURE: 322400 0 0 0 0 0 0 0 0 0 PRESSAVG: 322400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322400 0 0 0 0 0 0 0 0 0 ENERGY: 322400 3906.7431 6547.1845 5471.4033 1252.4654 -43.2241 -1258.0841 0.0000 36624.4666 7065.4195 59566.3742 293.7928 52500.9547 59625.7813 298.1115 PRESSURE: 322500 0 0 0 0 0 0 0 0 0 GPRESSURE: 322500 0 0 0 0 0 0 0 0 0 PRESSAVG: 322500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322500 0 0 0 0 0 0 0 0 0 ENERGY: 322500 3890.7190 6679.4868 5422.8398 1222.9599 -42.6563 -1330.7766 0.0000 36624.2174 7116.3012 59583.0913 295.9086 52466.7900 59646.1321 297.7046 PRESSURE: 322600 0 0 0 0 0 0 0 0 0 GPRESSURE: 322600 0 0 0 0 0 0 0 0 0 PRESSAVG: 322600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322600 0 0 0 0 0 0 0 0 0 ENERGY: 322600 3891.7707 6621.8497 5435.6054 1253.2472 -40.3389 -1256.0606 0.0000 36614.6800 7161.8139 59682.5673 297.8011 52520.7535 59743.7699 299.0536 PRESSURE: 322700 0 0 0 0 0 0 0 0 0 GPRESSURE: 322700 0 0 0 0 0 0 0 0 0 PRESSAVG: 322700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322700 0 0 0 0 0 0 0 0 0 ENERGY: 322700 3929.2294 6596.6891 5410.7447 1233.7400 -40.8923 -1291.3151 0.0000 36619.7965 7147.3475 59605.3398 297.1995 52457.9923 59671.8917 299.1550 PRESSURE: 322800 0 0 0 0 0 0 0 0 0 GPRESSURE: 322800 0 0 0 0 0 0 0 0 0 PRESSAVG: 322800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322800 0 0 0 0 0 0 0 0 0 ENERGY: 322800 3967.9693 6652.1245 5444.0489 1222.3129 -41.4803 -1386.0376 0.0000 36628.4661 7187.3366 59674.7405 298.8624 52487.4039 59743.3873 298.1570 PRESSURE: 322900 0 0 0 0 0 0 0 0 0 GPRESSURE: 322900 0 0 0 0 0 0 0 0 0 PRESSAVG: 322900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322900 0 0 0 0 0 0 0 0 0 ENERGY: 322900 3923.0700 6490.3344 5458.3142 1284.0379 -41.4403 -1257.1182 0.0000 36596.8708 7216.6056 59670.6745 300.0794 52454.0689 59734.1689 298.7812 PRESSURE: 323000 0 0 0 0 0 0 0 0 0 GPRESSURE: 323000 0 0 0 0 0 0 0 0 0 PRESSAVG: 323000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323000 0 0 0 0 0 0 0 0 0 TIMING: 323000 CPU: 6586.01, 0.0204147/step Wall: 6614.07, 0.0205155/step, 1.02008 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 323000 3923.0509 6617.3138 5416.1034 1234.8050 -39.7147 -1269.7450 0.0000 36583.7914 7181.8234 59647.4283 298.6331 52465.6049 59706.6766 299.9705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 323000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 323000 WRITING COORDINATES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 323100 0 0 0 0 0 0 0 0 0 GPRESSURE: 323100 0 0 0 0 0 0 0 0 0 PRESSAVG: 323100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323100 0 0 0 0 0 0 0 0 0 ENERGY: 323100 3930.2674 6749.1586 5417.7218 1264.5505 -41.0095 -1351.0774 0.0000 36609.8524 7089.7149 59669.1787 294.8031 52579.4638 59729.9030 299.8536 PRESSURE: 323200 0 0 0 0 0 0 0 0 0 GPRESSURE: 323200 0 0 0 0 0 0 0 0 0 PRESSAVG: 323200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323200 0 0 0 0 0 0 0 0 0 ENERGY: 323200 3888.7584 6689.3333 5399.6010 1226.1059 -41.3296 -1310.5156 0.0000 36584.7805 7240.7384 59677.4723 301.0829 52436.7338 59743.7773 299.0389 PRESSURE: 323300 0 0 0 0 0 0 0 0 0 GPRESSURE: 323300 0 0 0 0 0 0 0 0 0 PRESSAVG: 323300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323300 0 0 0 0 0 0 0 0 0 ENERGY: 323300 3904.3009 6621.6606 5476.7163 1209.2480 -39.7005 -1404.2385 0.0000 36618.4714 7199.7218 59586.1800 299.3774 52386.4582 59658.8820 299.7216 PRESSURE: 323400 0 0 0 0 0 0 0 0 0 GPRESSURE: 323400 0 0 0 0 0 0 0 0 0 PRESSAVG: 323400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323400 0 0 0 0 0 0 0 0 0 ENERGY: 323400 3888.9371 6676.3887 5411.1293 1257.0680 -41.7210 -1342.4606 0.0000 36602.7022 7137.8310 59589.8747 296.8038 52452.0437 59659.3283 297.8970 PRESSURE: 323500 0 0 0 0 0 0 0 0 0 GPRESSURE: 323500 0 0 0 0 0 0 0 0 0 PRESSAVG: 323500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323500 0 0 0 0 0 0 0 0 0 ENERGY: 323500 3887.0284 6523.6914 5370.0543 1237.6849 -38.3365 -1160.7574 0.0000 36585.5226 7179.5682 59584.4560 298.5393 52404.8878 59650.8998 297.7536 PRESSURE: 323600 0 0 0 0 0 0 0 0 0 GPRESSURE: 323600 0 0 0 0 0 0 0 0 0 PRESSAVG: 323600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323600 0 0 0 0 0 0 0 0 0 ENERGY: 323600 3912.9257 6565.0782 5376.3724 1268.5176 -40.2012 -1349.8471 0.0000 36604.7071 7257.7889 59595.3417 301.7919 52337.5528 59658.6120 298.4368 PRESSURE: 323700 0 0 0 0 0 0 0 0 0 GPRESSURE: 323700 0 0 0 0 0 0 0 0 0 PRESSAVG: 323700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323700 0 0 0 0 0 0 0 0 0 ENERGY: 323700 3905.6064 6744.2765 5361.6377 1235.1761 -41.1227 -1327.9786 0.0000 36597.9762 7212.2586 59687.8302 299.8987 52475.5716 59754.1139 299.5755 PRESSURE: 323800 0 0 0 0 0 0 0 0 0 GPRESSURE: 323800 0 0 0 0 0 0 0 0 0 PRESSAVG: 323800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323800 0 0 0 0 0 0 0 0 0 ENERGY: 323800 3853.6118 6715.8441 5392.0161 1231.0087 -41.6334 -1300.1604 0.0000 36596.2352 7171.7629 59618.6850 298.2148 52446.9221 59682.1457 299.2554 PRESSURE: 323900 0 0 0 0 0 0 0 0 0 GPRESSURE: 323900 0 0 0 0 0 0 0 0 0 PRESSAVG: 323900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323900 0 0 0 0 0 0 0 0 0 ENERGY: 323900 3916.9091 6608.0630 5381.8440 1232.4380 -41.5170 -1317.6090 0.0000 36619.7583 7246.6456 59646.5320 301.3285 52399.8864 59711.7875 299.2951 PRESSURE: 324000 0 0 0 0 0 0 0 0 0 GPRESSURE: 324000 0 0 0 0 0 0 0 0 0 PRESSAVG: 324000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324000 0 0 0 0 0 0 0 0 0 TIMING: 324000 CPU: 6606.49, 0.0204825/step Wall: 6634.63, 0.0205603/step, 1.01659 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 324000 3957.8714 6530.1376 5435.9983 1240.5989 -43.6687 -1377.0123 0.0000 36632.8312 7214.5415 59591.2978 299.9936 52376.7564 59645.2198 299.8947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 324000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 324000 WRITING COORDINATES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 324100 0 0 0 0 0 0 0 0 0 GPRESSURE: 324100 0 0 0 0 0 0 0 0 0 PRESSAVG: 324100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324100 0 0 0 0 0 0 0 0 0 ENERGY: 324100 3959.8704 6593.1594 5415.4892 1221.5848 -43.5551 -1344.9095 0.0000 36616.1045 7153.0818 59570.8254 297.4380 52417.7436 59631.6993 297.2963 PRESSURE: 324200 0 0 0 0 0 0 0 0 0 GPRESSURE: 324200 0 0 0 0 0 0 0 0 0 PRESSAVG: 324200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324200 0 0 0 0 0 0 0 0 0 ENERGY: 324200 3947.6005 6599.6770 5401.6229 1225.1976 -40.4386 -1325.8899 0.0000 36631.8645 7153.7653 59593.3993 297.4664 52439.6340 59660.8997 297.9960 LDB: ============= START OF LOAD BALANCING ============== 6640.9 LDB: ============== END OF LOAD BALANCING =============== 6640.9 LDB: =============== DONE WITH MIGRATION ================ 6640.9 PRESSURE: 324300 0 0 0 0 0 0 0 0 0 GPRESSURE: 324300 0 0 0 0 0 0 0 0 0 PRESSAVG: 324300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324300 0 0 0 0 0 0 0 0 0 ENERGY: 324300 3821.1184 6545.8080 5409.3739 1237.1546 -42.2668 -1248.5803 0.0000 36625.1513 7281.6356 59629.3948 302.7835 52347.7592 59690.7146 300.2779 LDB: ============= START OF LOAD BALANCING ============== 6642.97 LDB: ============== END OF LOAD BALANCING =============== 6642.97 LDB: =============== DONE WITH MIGRATION ================ 6642.97 PRESSURE: 324400 0 0 0 0 0 0 0 0 0 GPRESSURE: 324400 0 0 0 0 0 0 0 0 0 PRESSAVG: 324400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324400 0 0 0 0 0 0 0 0 0 ENERGY: 324400 3919.5861 6604.3199 5435.3435 1248.9584 -39.0989 -1299.2529 0.0000 36668.8287 7106.2477 59644.9324 295.4905 52538.6847 59709.9028 299.1107 PRESSURE: 324500 0 0 0 0 0 0 0 0 0 GPRESSURE: 324500 0 0 0 0 0 0 0 0 0 PRESSAVG: 324500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324500 0 0 0 0 0 0 0 0 0 ENERGY: 324500 3877.2302 6640.0127 5398.7778 1233.7900 -40.7563 -1298.1197 0.0000 36655.5917 7142.9738 59609.5003 297.0177 52466.5265 59668.1649 298.3244 PRESSURE: 324600 0 0 0 0 0 0 0 0 0 GPRESSURE: 324600 0 0 0 0 0 0 0 0 0 PRESSAVG: 324600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324600 0 0 0 0 0 0 0 0 0 ENERGY: 324600 3949.2324 6552.2997 5417.3202 1237.0701 -40.2202 -1313.8296 0.0000 36654.1596 7199.2420 59655.2741 299.3574 52456.0321 59718.6697 298.9167 PRESSURE: 324700 0 0 0 0 0 0 0 0 0 GPRESSURE: 324700 0 0 0 0 0 0 0 0 0 PRESSAVG: 324700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324700 0 0 0 0 0 0 0 0 0 ENERGY: 324700 3921.2423 6646.6684 5364.5605 1203.5663 -39.2394 -1297.4093 0.0000 36637.0497 7120.8835 59557.3220 296.0991 52436.4385 59615.6661 298.9567 PRESSURE: 324800 0 0 0 0 0 0 0 0 0 GPRESSURE: 324800 0 0 0 0 0 0 0 0 0 PRESSAVG: 324800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324800 0 0 0 0 0 0 0 0 0 ENERGY: 324800 3891.2150 6589.1990 5382.6360 1229.7380 -39.6415 -1322.6933 0.0000 36622.2618 7127.2453 59479.9602 296.3637 52352.7149 59542.9290 296.5279 PRESSURE: 324900 0 0 0 0 0 0 0 0 0 GPRESSURE: 324900 0 0 0 0 0 0 0 0 0 PRESSAVG: 324900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324900 0 0 0 0 0 0 0 0 0 ENERGY: 324900 3831.0470 6552.5310 5381.9151 1251.8800 -39.8582 -1289.1847 0.0000 36636.9416 7172.8218 59498.0935 298.2588 52325.2716 59560.5742 296.8295 PRESSURE: 325000 0 0 0 0 0 0 0 0 0 GPRESSURE: 325000 0 0 0 0 0 0 0 0 0 PRESSAVG: 325000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325000 0 0 0 0 0 0 0 0 0 TIMING: 325000 CPU: 6626.93, 0.0204332/step Wall: 6655.14, 0.0205105/step, 1.00843 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 325000 3934.1057 6610.6103 5392.4439 1251.4990 -39.4497 -1421.2629 0.0000 36624.9625 7117.6652 59470.5739 295.9653 52352.9088 59528.2999 297.2455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 325100 0 0 0 0 0 0 0 0 0 GPRESSURE: 325100 0 0 0 0 0 0 0 0 0 PRESSAVG: 325100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325100 0 0 0 0 0 0 0 0 0 ENERGY: 325100 3867.4472 6552.8607 5436.8540 1256.2254 -40.3351 -1228.2924 0.0000 36601.2081 7151.3862 59597.3541 297.3675 52445.9679 59657.8708 296.8637 PRESSURE: 325200 0 0 0 0 0 0 0 0 0 GPRESSURE: 325200 0 0 0 0 0 0 0 0 0 PRESSAVG: 325200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325200 0 0 0 0 0 0 0 0 0 ENERGY: 325200 3869.8128 6610.9208 5428.2426 1206.0870 -39.8431 -1312.8884 0.0000 36600.0284 7160.8390 59523.1991 297.7605 52362.3601 59591.8110 297.7757 PRESSURE: 325300 0 0 0 0 0 0 0 0 0 GPRESSURE: 325300 0 0 0 0 0 0 0 0 0 PRESSAVG: 325300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325300 0 0 0 0 0 0 0 0 0 ENERGY: 325300 3952.0536 6549.7081 5451.9443 1239.6729 -41.1150 -1274.2827 0.0000 36586.7113 7138.1834 59602.8758 296.8185 52464.6925 59664.5048 297.4001 PRESSURE: 325400 0 0 0 0 0 0 0 0 0 GPRESSURE: 325400 0 0 0 0 0 0 0 0 0 PRESSAVG: 325400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325400 0 0 0 0 0 0 0 0 0 ENERGY: 325400 3961.7871 6560.1572 5397.6382 1260.5405 -42.8855 -1290.1854 0.0000 36611.5739 7122.9330 59581.5590 296.1843 52458.6260 59643.9632 299.0985 PRESSURE: 325500 0 0 0 0 0 0 0 0 0 GPRESSURE: 325500 0 0 0 0 0 0 0 0 0 PRESSAVG: 325500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325500 0 0 0 0 0 0 0 0 0 ENERGY: 325500 3919.8809 6468.3039 5422.6621 1226.0694 -41.8962 -1334.6596 0.0000 36621.0075 7195.0571 59476.4251 299.1834 52281.3680 59541.7984 296.9168 PRESSURE: 325600 0 0 0 0 0 0 0 0 0 GPRESSURE: 325600 0 0 0 0 0 0 0 0 0 PRESSAVG: 325600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325600 0 0 0 0 0 0 0 0 0 ENERGY: 325600 3936.7802 6610.1358 5476.7294 1216.4109 -41.0833 -1318.2072 0.0000 36611.6545 7106.9594 59599.3797 295.5201 52492.4203 59667.4820 296.9830 PRESSURE: 325700 0 0 0 0 0 0 0 0 0 GPRESSURE: 325700 0 0 0 0 0 0 0 0 0 PRESSAVG: 325700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325700 0 0 0 0 0 0 0 0 0 ENERGY: 325700 3940.4992 6558.6730 5410.7614 1204.7028 -43.6181 -1298.7169 0.0000 36602.5558 7199.4806 59574.3378 299.3673 52374.8571 59637.7664 298.1356 PRESSURE: 325800 0 0 0 0 0 0 0 0 0 GPRESSURE: 325800 0 0 0 0 0 0 0 0 0 PRESSAVG: 325800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325800 0 0 0 0 0 0 0 0 0 ENERGY: 325800 3974.7628 6574.3614 5407.7860 1230.5751 -41.3868 -1351.6364 0.0000 36616.5499 7180.9209 59591.9329 298.5956 52411.0121 59656.0222 298.2549 PRESSURE: 325900 0 0 0 0 0 0 0 0 0 GPRESSURE: 325900 0 0 0 0 0 0 0 0 0 PRESSAVG: 325900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325900 0 0 0 0 0 0 0 0 0 ENERGY: 325900 3961.3737 6554.0794 5431.9154 1254.9570 -39.5998 -1283.1194 0.0000 36588.0269 7128.5645 59596.1979 296.4185 52467.6334 59663.2064 297.8883 PRESSURE: 326000 0 0 0 0 0 0 0 0 0 GPRESSURE: 326000 0 0 0 0 0 0 0 0 0 PRESSAVG: 326000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326000 0 0 0 0 0 0 0 0 0 TIMING: 326000 CPU: 6647.33, 0.020402/step Wall: 6675.63, 0.0204902/step, 1.00174 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 326000 3994.2651 6586.5165 5450.3259 1202.0030 -38.8685 -1337.7780 0.0000 36611.5673 7157.5942 59625.6255 297.6256 52468.0313 59683.2411 298.9912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 326000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 326000 WRITING COORDINATES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 326100 0 0 0 0 0 0 0 0 0 GPRESSURE: 326100 0 0 0 0 0 0 0 0 0 PRESSAVG: 326100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326100 0 0 0 0 0 0 0 0 0 ENERGY: 326100 3977.7696 6618.8661 5374.1508 1218.7070 -41.4447 -1309.6383 0.0000 36615.7017 7175.7418 59629.8538 298.3802 52454.1120 59691.8951 299.1794 PRESSURE: 326200 0 0 0 0 0 0 0 0 0 GPRESSURE: 326200 0 0 0 0 0 0 0 0 0 PRESSAVG: 326200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326200 0 0 0 0 0 0 0 0 0 ENERGY: 326200 3872.2631 6677.3110 5421.1546 1220.3756 -40.3119 -1310.5631 0.0000 36591.0411 7214.0333 59645.3037 299.9725 52431.2704 59707.4377 298.7445 PRESSURE: 326300 0 0 0 0 0 0 0 0 0 GPRESSURE: 326300 0 0 0 0 0 0 0 0 0 PRESSAVG: 326300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326300 0 0 0 0 0 0 0 0 0 ENERGY: 326300 3896.3020 6578.4413 5384.9193 1217.1232 -40.5366 -1319.4901 0.0000 36623.9816 7241.5189 59582.2594 301.1154 52340.7405 59652.6796 299.4346 PRESSURE: 326400 0 0 0 0 0 0 0 0 0 GPRESSURE: 326400 0 0 0 0 0 0 0 0 0 PRESSAVG: 326400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326400 0 0 0 0 0 0 0 0 0 ENERGY: 326400 3841.7058 6507.0713 5423.1828 1218.1253 -41.1486 -1269.8013 0.0000 36630.1248 7265.2790 59574.5390 302.1033 52309.2600 59635.6490 297.4713 PRESSURE: 326500 0 0 0 0 0 0 0 0 0 GPRESSURE: 326500 0 0 0 0 0 0 0 0 0 PRESSAVG: 326500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326500 0 0 0 0 0 0 0 0 0 ENERGY: 326500 3926.3974 6669.6784 5436.7714 1162.2087 -39.4724 -1378.9482 0.0000 36620.5886 7169.0273 59566.2511 298.1010 52397.2239 59630.8788 298.4320 PRESSURE: 326600 0 0 0 0 0 0 0 0 0 GPRESSURE: 326600 0 0 0 0 0 0 0 0 0 PRESSAVG: 326600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326600 0 0 0 0 0 0 0 0 0 ENERGY: 326600 3998.4318 6562.2062 5457.1698 1248.4431 -40.0360 -1355.0320 0.0000 36630.6444 7144.5051 59646.3323 297.0814 52501.8273 59706.4726 298.2839 PRESSURE: 326700 0 0 0 0 0 0 0 0 0 GPRESSURE: 326700 0 0 0 0 0 0 0 0 0 PRESSAVG: 326700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326700 0 0 0 0 0 0 0 0 0 ENERGY: 326700 3922.2144 6627.3247 5398.8503 1229.3170 -39.7422 -1312.4943 0.0000 36627.5157 7193.7599 59646.7455 299.1295 52452.9856 59709.9892 299.4424 PRESSURE: 326800 0 0 0 0 0 0 0 0 0 GPRESSURE: 326800 0 0 0 0 0 0 0 0 0 PRESSAVG: 326800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326800 0 0 0 0 0 0 0 0 0 ENERGY: 326800 3943.1618 6677.4921 5424.9624 1200.4707 -41.4672 -1332.1680 0.0000 36610.6177 7194.3061 59677.3757 299.1522 52483.0696 59739.4542 299.2011 PRESSURE: 326900 0 0 0 0 0 0 0 0 0 GPRESSURE: 326900 0 0 0 0 0 0 0 0 0 PRESSAVG: 326900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326900 0 0 0 0 0 0 0 0 0 ENERGY: 326900 4089.9259 6557.1971 5455.9346 1234.1376 -41.4037 -1415.5456 0.0000 36616.7447 7167.3053 59664.2959 298.0294 52496.9906 59727.2607 298.9880 PRESSURE: 327000 0 0 0 0 0 0 0 0 0 GPRESSURE: 327000 0 0 0 0 0 0 0 0 0 PRESSAVG: 327000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327000 0 0 0 0 0 0 0 0 0 TIMING: 327000 CPU: 6667.76, 0.0204276/step Wall: 6696.15, 0.020519/step, 0.997452 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 327000 4001.9014 6482.2952 5453.3625 1241.0385 -41.1108 -1310.6522 0.0000 36625.7919 7262.8488 59715.4754 302.0023 52452.6266 59780.9044 300.7422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 327000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 327000 WRITING COORDINATES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 327100 0 0 0 0 0 0 0 0 0 GPRESSURE: 327100 0 0 0 0 0 0 0 0 0 PRESSAVG: 327100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327100 0 0 0 0 0 0 0 0 0 ENERGY: 327100 4059.3442 6652.9527 5459.1071 1255.2202 -40.2970 -1379.4461 0.0000 36632.9495 7214.0606 59853.8911 299.9736 52639.8305 59916.6751 301.9699 PRESSURE: 327200 0 0 0 0 0 0 0 0 0 GPRESSURE: 327200 0 0 0 0 0 0 0 0 0 PRESSAVG: 327200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327200 0 0 0 0 0 0 0 0 0 ENERGY: 327200 4061.5201 6621.2496 5480.2463 1226.6557 -42.1901 -1312.2224 0.0000 36612.0174 7338.1600 59985.4366 305.1339 52647.2766 60049.5362 304.0597 PRESSURE: 327300 0 0 0 0 0 0 0 0 0 GPRESSURE: 327300 0 0 0 0 0 0 0 0 0 PRESSAVG: 327300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327300 0 0 0 0 0 0 0 0 0 ENERGY: 327300 3964.0451 6681.2119 5473.0756 1249.5059 -41.0909 -1271.5856 0.0000 36608.6763 7315.3697 59979.2080 304.1862 52663.8382 60043.1411 304.6282 PRESSURE: 327400 0 0 0 0 0 0 0 0 0 GPRESSURE: 327400 0 0 0 0 0 0 0 0 0 PRESSAVG: 327400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327400 0 0 0 0 0 0 0 0 0 ENERGY: 327400 3927.8278 6731.5478 5402.2029 1239.6826 -41.1933 -1266.2625 0.0000 36590.6934 7353.7638 59938.2625 305.7827 52584.4987 59997.4394 305.5257 PRESSURE: 327500 0 0 0 0 0 0 0 0 0 GPRESSURE: 327500 0 0 0 0 0 0 0 0 0 PRESSAVG: 327500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327500 0 0 0 0 0 0 0 0 0 ENERGY: 327500 3931.3365 6724.5464 5460.0275 1255.4971 -40.7740 -1375.1781 0.0000 36590.5084 7289.5993 59835.5631 303.1146 52545.9638 59904.3697 304.5431 PRESSURE: 327600 0 0 0 0 0 0 0 0 0 GPRESSURE: 327600 0 0 0 0 0 0 0 0 0 PRESSAVG: 327600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327600 0 0 0 0 0 0 0 0 0 ENERGY: 327600 3992.6638 6652.5409 5477.7659 1231.2478 -41.5025 -1326.9530 0.0000 36602.4725 7265.7344 59853.9699 302.1223 52588.2354 59922.6450 303.7565 PRESSURE: 327700 0 0 0 0 0 0 0 0 0 GPRESSURE: 327700 0 0 0 0 0 0 0 0 0 PRESSAVG: 327700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327700 0 0 0 0 0 0 0 0 0 ENERGY: 327700 4008.6530 6571.1395 5439.0231 1224.3365 -41.0932 -1327.2617 0.0000 36619.6081 7371.6557 59866.0611 306.5267 52494.4054 59931.8641 303.1690 PRESSURE: 327800 0 0 0 0 0 0 0 0 0 GPRESSURE: 327800 0 0 0 0 0 0 0 0 0 PRESSAVG: 327800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327800 0 0 0 0 0 0 0 0 0 ENERGY: 327800 3970.5634 6682.4610 5424.1872 1216.2214 -42.1501 -1355.8383 0.0000 36617.4587 7303.6991 59816.6024 303.7009 52512.9032 59877.1950 303.0814 PRESSURE: 327900 0 0 0 0 0 0 0 0 0 GPRESSURE: 327900 0 0 0 0 0 0 0 0 0 PRESSAVG: 327900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327900 0 0 0 0 0 0 0 0 0 ENERGY: 327900 3980.1989 6603.0495 5391.6454 1250.1987 -40.9548 -1333.7435 0.0000 36625.3199 7305.3078 59781.0218 303.7678 52475.7141 59847.9505 302.2850 PRESSURE: 328000 0 0 0 0 0 0 0 0 0 GPRESSURE: 328000 0 0 0 0 0 0 0 0 0 PRESSAVG: 328000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328000 0 0 0 0 0 0 0 0 0 TIMING: 328000 CPU: 6688.18, 0.0204285/step Wall: 6716.66, 0.0205074/step, 0.991189 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 328000 3969.1522 6584.1489 5455.4766 1271.4411 -41.4771 -1343.6096 0.0000 36616.0732 7336.1512 59847.3564 305.0503 52511.2052 59918.6413 301.8397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 328000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 328000 WRITING COORDINATES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 328100 0 0 0 0 0 0 0 0 0 GPRESSURE: 328100 0 0 0 0 0 0 0 0 0 PRESSAVG: 328100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328100 0 0 0 0 0 0 0 0 0 ENERGY: 328100 4020.1651 6657.9598 5400.4667 1252.8389 -41.8854 -1387.0419 0.0000 36630.1465 7231.0274 59763.6771 300.6791 52532.6497 59825.5138 303.6731 PRESSURE: 328200 0 0 0 0 0 0 0 0 0 GPRESSURE: 328200 0 0 0 0 0 0 0 0 0 PRESSAVG: 328200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328200 0 0 0 0 0 0 0 0 0 ENERGY: 328200 3933.4667 6669.2059 5437.8747 1263.5806 -41.2888 -1285.0447 0.0000 36624.1085 7208.9261 59810.8290 299.7601 52601.9029 59877.4717 301.9775 LDB: ============= START OF LOAD BALANCING ============== 6722.94 LDB: ============== END OF LOAD BALANCING =============== 6722.94 LDB: =============== DONE WITH MIGRATION ================ 6722.94 PRESSURE: 328300 0 0 0 0 0 0 0 0 0 GPRESSURE: 328300 0 0 0 0 0 0 0 0 0 PRESSAVG: 328300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328300 0 0 0 0 0 0 0 0 0 ENERGY: 328300 3930.6371 6658.6558 5431.6472 1251.1940 -39.6635 -1330.6933 0.0000 36631.9042 7333.1173 59866.7989 304.9242 52533.6816 59928.5911 302.6339 LDB: ============= START OF LOAD BALANCING ============== 6725 LDB: ============== END OF LOAD BALANCING =============== 6725 LDB: =============== DONE WITH MIGRATION ================ 6725 PRESSURE: 328400 0 0 0 0 0 0 0 0 0 GPRESSURE: 328400 0 0 0 0 0 0 0 0 0 PRESSAVG: 328400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328400 0 0 0 0 0 0 0 0 0 ENERGY: 328400 3967.0550 6685.5559 5451.0147 1210.3676 -39.9780 -1284.0070 0.0000 36607.5813 7299.7318 59897.3212 303.5360 52597.5894 59954.9964 304.7256 PRESSURE: 328500 0 0 0 0 0 0 0 0 0 GPRESSURE: 328500 0 0 0 0 0 0 0 0 0 PRESSAVG: 328500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328500 0 0 0 0 0 0 0 0 0 ENERGY: 328500 3995.1264 6709.5305 5402.9100 1221.9137 -43.6094 -1295.3142 0.0000 36601.8170 7293.9566 59886.3305 303.2958 52592.3739 59955.9559 305.2319 PRESSURE: 328600 0 0 0 0 0 0 0 0 0 GPRESSURE: 328600 0 0 0 0 0 0 0 0 0 PRESSAVG: 328600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328600 0 0 0 0 0 0 0 0 0 ENERGY: 328600 4000.2712 6661.8000 5403.4839 1232.4913 -40.5649 -1300.3762 0.0000 36606.2548 7217.7846 59781.1447 300.1284 52563.3600 59851.2698 303.5531 PRESSURE: 328700 0 0 0 0 0 0 0 0 0 GPRESSURE: 328700 0 0 0 0 0 0 0 0 0 PRESSAVG: 328700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328700 0 0 0 0 0 0 0 0 0 ENERGY: 328700 3832.1434 6637.1649 5446.2830 1265.4513 -41.9174 -1252.9440 0.0000 36608.9202 7328.1033 59823.2047 304.7157 52495.1014 59886.7549 301.5227 PRESSURE: 328800 0 0 0 0 0 0 0 0 0 GPRESSURE: 328800 0 0 0 0 0 0 0 0 0 PRESSAVG: 328800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328800 0 0 0 0 0 0 0 0 0 ENERGY: 328800 3942.1851 6707.6005 5451.2652 1224.0541 -41.7680 -1417.3793 0.0000 36646.0992 7324.7199 59836.7768 304.5750 52512.0568 59903.8530 303.4860 PRESSURE: 328900 0 0 0 0 0 0 0 0 0 GPRESSURE: 328900 0 0 0 0 0 0 0 0 0 PRESSAVG: 328900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328900 0 0 0 0 0 0 0 0 0 ENERGY: 328900 3917.1430 6734.2936 5420.6142 1222.1043 -41.3694 -1334.2751 0.0000 36650.6744 7380.7785 59949.9635 306.9060 52569.1850 60010.3801 304.6236 PRESSURE: 329000 0 0 0 0 0 0 0 0 0 GPRESSURE: 329000 0 0 0 0 0 0 0 0 0 PRESSAVG: 329000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329000 0 0 0 0 0 0 0 0 0 TIMING: 329000 CPU: 6708.65, 0.0204671/step Wall: 6737.2, 0.020545/step, 0.987301 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 329000 3869.6944 6667.4004 5449.0577 1223.8177 -42.4922 -1282.1652 0.0000 36632.2557 7347.9258 59865.4943 305.5400 52517.5685 59932.9342 305.3847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 329000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 329000 WRITING COORDINATES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 329100 0 0 0 0 0 0 0 0 0 GPRESSURE: 329100 0 0 0 0 0 0 0 0 0 PRESSAVG: 329100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329100 0 0 0 0 0 0 0 0 0 ENERGY: 329100 4026.6467 6694.7094 5408.7011 1192.8898 -42.3284 -1351.7001 0.0000 36634.3225 7222.6767 59785.9177 300.3319 52563.2410 59850.6063 302.2773 PRESSURE: 329200 0 0 0 0 0 0 0 0 0 GPRESSURE: 329200 0 0 0 0 0 0 0 0 0 PRESSAVG: 329200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329200 0 0 0 0 0 0 0 0 0 ENERGY: 329200 3940.6759 6586.3756 5408.7574 1231.2348 -42.5829 -1276.0706 0.0000 36661.8419 7223.4839 59733.7160 300.3654 52510.2321 59799.9441 301.3392 PRESSURE: 329300 0 0 0 0 0 0 0 0 0 GPRESSURE: 329300 0 0 0 0 0 0 0 0 0 PRESSAVG: 329300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329300 0 0 0 0 0 0 0 0 0 ENERGY: 329300 3950.9871 6575.6969 5393.7317 1218.9392 -43.4103 -1265.7446 0.0000 36646.0471 7192.3360 59668.5832 299.0702 52476.2472 59734.1920 300.4916 PRESSURE: 329400 0 0 0 0 0 0 0 0 0 GPRESSURE: 329400 0 0 0 0 0 0 0 0 0 PRESSAVG: 329400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329400 0 0 0 0 0 0 0 0 0 ENERGY: 329400 3996.9365 6634.0365 5410.4500 1208.8135 -41.7837 -1341.3010 0.0000 36646.8576 7164.7410 59678.7505 297.9228 52514.0095 59745.4458 299.7780 PRESSURE: 329500 0 0 0 0 0 0 0 0 0 GPRESSURE: 329500 0 0 0 0 0 0 0 0 0 PRESSAVG: 329500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329500 0 0 0 0 0 0 0 0 0 ENERGY: 329500 3930.3846 6599.1461 5404.9906 1232.8554 -40.8139 -1352.7423 0.0000 36642.0218 7297.5422 59713.3844 303.4449 52415.8422 59781.5311 300.3930 PRESSURE: 329600 0 0 0 0 0 0 0 0 0 GPRESSURE: 329600 0 0 0 0 0 0 0 0 0 PRESSAVG: 329600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329600 0 0 0 0 0 0 0 0 0 ENERGY: 329600 4049.1122 6628.0542 5384.4854 1268.1000 -41.1296 -1369.1661 0.0000 36651.4860 7197.6891 59768.6312 299.2928 52570.9421 59826.0403 300.3615 PRESSURE: 329700 0 0 0 0 0 0 0 0 0 GPRESSURE: 329700 0 0 0 0 0 0 0 0 0 PRESSAVG: 329700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329700 0 0 0 0 0 0 0 0 0 ENERGY: 329700 3950.9789 6613.1779 5364.4039 1275.9481 -40.2046 -1239.7348 0.0000 36628.3195 7154.1166 59707.0055 297.4810 52552.8889 59768.2668 301.2144 PRESSURE: 329800 0 0 0 0 0 0 0 0 0 GPRESSURE: 329800 0 0 0 0 0 0 0 0 0 PRESSAVG: 329800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329800 0 0 0 0 0 0 0 0 0 ENERGY: 329800 3968.0302 6566.9536 5416.6044 1258.0467 -41.6780 -1309.6154 0.0000 36593.0834 7177.2575 59628.6824 298.4433 52451.4249 59696.9859 299.8392 PRESSURE: 329900 0 0 0 0 0 0 0 0 0 GPRESSURE: 329900 0 0 0 0 0 0 0 0 0 PRESSAVG: 329900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329900 0 0 0 0 0 0 0 0 0 ENERGY: 329900 3972.7267 6444.6384 5436.1572 1287.4226 -41.5742 -1301.3454 0.0000 36604.1511 7200.7135 59602.8900 299.4186 52402.1765 59665.6193 298.1747 PRESSURE: 330000 0 0 0 0 0 0 0 0 0 GPRESSURE: 330000 0 0 0 0 0 0 0 0 0 PRESSAVG: 330000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330000 0 0 0 0 0 0 0 0 0 TIMING: 330000 CPU: 6729.07, 0.0204184/step Wall: 6757.72, 0.020521/step, 0.98045 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330000 3841.6556 6590.5994 5431.7104 1254.8320 -43.0129 -1274.9617 0.0000 36617.5852 7198.1176 59616.5257 299.3107 52418.4082 59678.5720 298.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 330100 0 0 0 0 0 0 0 0 0 GPRESSURE: 330100 0 0 0 0 0 0 0 0 0 PRESSAVG: 330100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330100 0 0 0 0 0 0 0 0 0 ENERGY: 330100 3907.2269 6565.6916 5414.2561 1275.5424 -41.2984 -1281.6343 0.0000 36598.5448 7200.5480 59638.8771 299.4117 52438.3291 59700.0134 298.6766 PRESSURE: 330200 0 0 0 0 0 0 0 0 0 GPRESSURE: 330200 0 0 0 0 0 0 0 0 0 PRESSAVG: 330200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330200 0 0 0 0 0 0 0 0 0 ENERGY: 330200 3961.5963 6648.9245 5409.4521 1234.7104 -40.9344 -1285.5256 0.0000 36614.5434 7161.9904 59704.7570 297.8084 52542.7666 59770.6895 300.0727 PRESSURE: 330300 0 0 0 0 0 0 0 0 0 GPRESSURE: 330300 0 0 0 0 0 0 0 0 0 PRESSAVG: 330300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330300 0 0 0 0 0 0 0 0 0 ENERGY: 330300 3883.8575 6730.5111 5365.7454 1145.7068 -43.1613 -1232.8692 0.0000 36609.6485 7258.3805 59717.8192 301.8165 52459.4387 59784.4667 299.9790 PRESSURE: 330400 0 0 0 0 0 0 0 0 0 GPRESSURE: 330400 0 0 0 0 0 0 0 0 0 PRESSAVG: 330400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330400 0 0 0 0 0 0 0 0 0 ENERGY: 330400 4016.7046 6708.1382 5433.8808 1192.5847 -43.0063 -1352.2125 0.0000 36608.8584 7189.1512 59754.0990 298.9378 52564.9478 59816.0860 302.3583 PRESSURE: 330500 0 0 0 0 0 0 0 0 0 GPRESSURE: 330500 0 0 0 0 0 0 0 0 0 PRESSAVG: 330500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330500 0 0 0 0 0 0 0 0 0 ENERGY: 330500 3931.0983 6608.6882 5428.0346 1221.3834 -40.0285 -1173.1649 0.0000 36562.8222 7196.5730 59735.4063 299.2464 52538.8333 59807.5717 301.2498 PRESSURE: 330600 0 0 0 0 0 0 0 0 0 GPRESSURE: 330600 0 0 0 0 0 0 0 0 0 PRESSAVG: 330600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330600 0 0 0 0 0 0 0 0 0 ENERGY: 330600 3946.8439 6607.0988 5407.5748 1248.2352 -41.5412 -1281.3035 0.0000 36589.5944 7248.5286 59725.0310 301.4068 52476.5024 59789.2340 301.0819 PRESSURE: 330700 0 0 0 0 0 0 0 0 0 GPRESSURE: 330700 0 0 0 0 0 0 0 0 0 PRESSAVG: 330700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330700 0 0 0 0 0 0 0 0 0 ENERGY: 330700 3966.1838 6599.8715 5431.0341 1221.6730 -42.5021 -1374.8005 0.0000 36610.4203 7237.7321 59649.6121 300.9579 52411.8800 59709.6187 299.0834 PRESSURE: 330800 0 0 0 0 0 0 0 0 0 GPRESSURE: 330800 0 0 0 0 0 0 0 0 0 PRESSAVG: 330800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330800 0 0 0 0 0 0 0 0 0 ENERGY: 330800 3985.8151 6648.6433 5419.1731 1195.8447 -42.4064 -1330.0059 0.0000 36613.8454 7208.5013 59699.4107 299.7424 52490.9094 59765.5749 298.6169 PRESSURE: 330900 0 0 0 0 0 0 0 0 0 GPRESSURE: 330900 0 0 0 0 0 0 0 0 0 PRESSAVG: 330900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330900 0 0 0 0 0 0 0 0 0 ENERGY: 330900 3912.2053 6680.1312 5381.7022 1202.8550 -42.5776 -1289.0420 0.0000 36602.2354 7313.5017 59761.0112 304.1085 52447.5095 59825.8746 300.3317 PRESSURE: 331000 0 0 0 0 0 0 0 0 0 GPRESSURE: 331000 0 0 0 0 0 0 0 0 0 PRESSAVG: 331000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331000 0 0 0 0 0 0 0 0 0 TIMING: 331000 CPU: 6749.5, 0.0204252/step Wall: 6778.22, 0.0205005/step, 0.973772 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 331000 3997.6695 6620.8332 5408.9237 1204.9427 -43.0326 -1355.3466 0.0000 36630.4990 7193.8993 59658.3882 299.1353 52464.4889 59725.0078 299.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 331000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 331000 WRITING COORDINATES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331100 0 0 0 0 0 0 0 0 0 GPRESSURE: 331100 0 0 0 0 0 0 0 0 0 PRESSAVG: 331100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331100 0 0 0 0 0 0 0 0 0 ENERGY: 331100 3884.3636 6623.5274 5421.8739 1251.4408 -42.3237 -1308.8132 0.0000 36610.9256 7178.3161 59619.3105 298.4873 52440.9944 59679.4234 298.9370 PRESSURE: 331200 0 0 0 0 0 0 0 0 0 GPRESSURE: 331200 0 0 0 0 0 0 0 0 0 PRESSAVG: 331200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331200 0 0 0 0 0 0 0 0 0 ENERGY: 331200 3919.3426 6625.8946 5416.6676 1210.4224 -41.6620 -1292.6156 0.0000 36613.8183 7204.0346 59655.9024 299.5567 52451.8677 59722.3118 298.8550 PRESSURE: 331300 0 0 0 0 0 0 0 0 0 GPRESSURE: 331300 0 0 0 0 0 0 0 0 0 PRESSAVG: 331300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331300 0 0 0 0 0 0 0 0 0 ENERGY: 331300 3880.8791 6619.8805 5404.9189 1246.8574 -41.1051 -1301.1690 0.0000 36644.7109 7116.2715 59571.2442 295.9073 52454.9727 59641.2408 298.1748 PRESSURE: 331400 0 0 0 0 0 0 0 0 0 GPRESSURE: 331400 0 0 0 0 0 0 0 0 0 PRESSAVG: 331400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331400 0 0 0 0 0 0 0 0 0 ENERGY: 331400 3901.6326 6555.8195 5395.2529 1199.7829 -44.0323 -1321.0311 0.0000 36665.5408 7192.2694 59545.2345 299.0675 52352.9651 59611.5366 297.5916 PRESSURE: 331500 0 0 0 0 0 0 0 0 0 GPRESSURE: 331500 0 0 0 0 0 0 0 0 0 PRESSAVG: 331500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331500 0 0 0 0 0 0 0 0 0 ENERGY: 331500 3911.0681 6564.3924 5433.8603 1193.3108 -41.9670 -1296.2901 0.0000 36655.5603 7097.1777 59517.1126 295.1134 52419.9348 59576.9077 295.9516 PRESSURE: 331600 0 0 0 0 0 0 0 0 0 GPRESSURE: 331600 0 0 0 0 0 0 0 0 0 PRESSAVG: 331600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331600 0 0 0 0 0 0 0 0 0 ENERGY: 331600 3967.5140 6647.2005 5386.8316 1231.7057 -43.9733 -1362.0774 0.0000 36607.1253 7096.8781 59531.2046 295.1009 52434.3265 59589.8284 296.5690 PRESSURE: 331700 0 0 0 0 0 0 0 0 0 GPRESSURE: 331700 0 0 0 0 0 0 0 0 0 PRESSAVG: 331700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331700 0 0 0 0 0 0 0 0 0 ENERGY: 331700 3913.1318 6588.4143 5372.1962 1264.3829 -42.7747 -1298.4644 0.0000 36604.8514 7044.3618 59446.0994 292.9172 52401.7376 59508.1125 295.0784 PRESSURE: 331800 0 0 0 0 0 0 0 0 0 GPRESSURE: 331800 0 0 0 0 0 0 0 0 0 PRESSAVG: 331800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331800 0 0 0 0 0 0 0 0 0 ENERGY: 331800 3979.1678 6535.6380 5433.7374 1233.4507 -41.0145 -1316.2492 0.0000 36596.9888 7043.4196 59465.1387 292.8780 52421.7190 59520.3477 295.8124 PRESSURE: 331900 0 0 0 0 0 0 0 0 0 GPRESSURE: 331900 0 0 0 0 0 0 0 0 0 PRESSAVG: 331900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331900 0 0 0 0 0 0 0 0 0 ENERGY: 331900 3969.9516 6589.9921 5373.8702 1241.5012 -41.2323 -1340.1414 0.0000 36598.4734 7063.2930 59455.7079 293.7044 52392.4148 59514.0273 295.3212 PRESSURE: 332000 0 0 0 0 0 0 0 0 0 GPRESSURE: 332000 0 0 0 0 0 0 0 0 0 PRESSAVG: 332000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332000 0 0 0 0 0 0 0 0 0 TIMING: 332000 CPU: 6769.91, 0.0204127/step Wall: 6798.71, 0.0204871/step, 0.967447 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 332000 3868.1248 6597.4275 5413.0288 1255.6037 -40.2745 -1343.4062 0.0000 36611.5993 7076.2359 59438.3393 294.2426 52362.1034 59509.2475 294.6968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 332000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 332000 WRITING COORDINATES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 332100 0 0 0 0 0 0 0 0 0 GPRESSURE: 332100 0 0 0 0 0 0 0 0 0 PRESSAVG: 332100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332100 0 0 0 0 0 0 0 0 0 ENERGY: 332100 3821.0809 6604.9326 5421.9631 1273.2404 -42.4685 -1292.1424 0.0000 36585.5308 7148.6276 59520.7644 297.2528 52372.1368 59584.8723 297.7077 PRESSURE: 332200 0 0 0 0 0 0 0 0 0 GPRESSURE: 332200 0 0 0 0 0 0 0 0 0 PRESSAVG: 332200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332200 0 0 0 0 0 0 0 0 0 ENERGY: 332200 3907.2945 6529.9734 5409.7208 1236.9134 -41.4093 -1305.4053 0.0000 36615.6616 7128.4329 59481.1820 296.4130 52352.7491 59546.0919 297.6574 LDB: ============= START OF LOAD BALANCING ============== 6805 LDB: ============== END OF LOAD BALANCING =============== 6805 LDB: =============== DONE WITH MIGRATION ================ 6805 PRESSURE: 332300 0 0 0 0 0 0 0 0 0 GPRESSURE: 332300 0 0 0 0 0 0 0 0 0 PRESSAVG: 332300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332300 0 0 0 0 0 0 0 0 0 ENERGY: 332300 3929.9314 6616.3076 5375.3377 1219.1162 -40.4736 -1346.4155 0.0000 36624.6794 7104.9903 59483.4735 295.4383 52378.4833 59543.8567 296.6213 LDB: ============= START OF LOAD BALANCING ============== 6807.07 LDB: ============== END OF LOAD BALANCING =============== 6807.07 LDB: =============== DONE WITH MIGRATION ================ 6807.07 PRESSURE: 332400 0 0 0 0 0 0 0 0 0 GPRESSURE: 332400 0 0 0 0 0 0 0 0 0 PRESSAVG: 332400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332400 0 0 0 0 0 0 0 0 0 ENERGY: 332400 3845.7042 6620.8582 5394.1719 1209.8712 -41.7007 -1284.9579 0.0000 36638.5983 7123.5165 59506.0617 296.2086 52382.5452 59572.3280 296.8635 PRESSURE: 332500 0 0 0 0 0 0 0 0 0 GPRESSURE: 332500 0 0 0 0 0 0 0 0 0 PRESSAVG: 332500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332500 0 0 0 0 0 0 0 0 0 ENERGY: 332500 3914.7678 6623.4492 5403.6494 1231.0908 -42.0749 -1293.8589 0.0000 36647.9701 7181.2367 59666.2302 298.6087 52484.9935 59723.9927 298.1593 PRESSURE: 332600 0 0 0 0 0 0 0 0 0 GPRESSURE: 332600 0 0 0 0 0 0 0 0 0 PRESSAVG: 332600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332600 0 0 0 0 0 0 0 0 0 ENERGY: 332600 3948.3790 6584.3335 5382.7250 1224.1510 -42.9795 -1315.1898 0.0000 36646.0270 7209.0005 59636.4468 299.7632 52427.4463 59697.0274 299.4541 PRESSURE: 332700 0 0 0 0 0 0 0 0 0 GPRESSURE: 332700 0 0 0 0 0 0 0 0 0 PRESSAVG: 332700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332700 0 0 0 0 0 0 0 0 0 ENERGY: 332700 3921.3803 6625.3955 5433.8814 1245.1337 -43.4748 -1324.4583 0.0000 36610.0543 7117.6249 59585.5369 295.9636 52467.9120 59647.4406 298.5777 PRESSURE: 332800 0 0 0 0 0 0 0 0 0 GPRESSURE: 332800 0 0 0 0 0 0 0 0 0 PRESSAVG: 332800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332800 0 0 0 0 0 0 0 0 0 ENERGY: 332800 3952.7823 6545.3433 5418.5305 1234.0431 -41.0676 -1312.3598 0.0000 36615.7596 7192.2619 59605.2933 299.0672 52413.0315 59672.5570 300.1345 PRESSURE: 332900 0 0 0 0 0 0 0 0 0 GPRESSURE: 332900 0 0 0 0 0 0 0 0 0 PRESSAVG: 332900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332900 0 0 0 0 0 0 0 0 0 ENERGY: 332900 3846.0404 6535.8170 5424.4924 1290.5375 -41.5979 -1300.4000 0.0000 36620.0860 7217.0862 59592.0616 300.0994 52374.9754 59652.8204 298.6795 PRESSURE: 333000 0 0 0 0 0 0 0 0 0 GPRESSURE: 333000 0 0 0 0 0 0 0 0 0 PRESSAVG: 333000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333000 0 0 0 0 0 0 0 0 0 TIMING: 333000 CPU: 6790.36, 0.0204507/step Wall: 6819.25, 0.0205407/step, 0.96427 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 333000 3831.9586 6630.7940 5463.6234 1248.4557 -41.1053 -1326.1353 0.0000 36631.9294 7121.7599 59561.2804 296.1356 52439.5204 59622.5054 297.6383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 333000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 333000 WRITING COORDINATES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 333100 0 0 0 0 0 0 0 0 0 GPRESSURE: 333100 0 0 0 0 0 0 0 0 0 PRESSAVG: 333100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333100 0 0 0 0 0 0 0 0 0 ENERGY: 333100 3902.3142 6568.2487 5398.7404 1243.1799 -41.9283 -1298.4925 0.0000 36605.7700 7163.4027 59541.2352 297.8671 52377.8325 59608.5834 298.0938 PRESSURE: 333200 0 0 0 0 0 0 0 0 0 GPRESSURE: 333200 0 0 0 0 0 0 0 0 0 PRESSAVG: 333200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333200 0 0 0 0 0 0 0 0 0 ENERGY: 333200 3887.6064 6660.7877 5410.3536 1224.7920 -40.1296 -1389.4794 0.0000 36610.2247 7145.9902 59510.1456 297.1431 52364.1554 59574.3462 296.9736 PRESSURE: 333300 0 0 0 0 0 0 0 0 0 GPRESSURE: 333300 0 0 0 0 0 0 0 0 0 PRESSAVG: 333300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333300 0 0 0 0 0 0 0 0 0 ENERGY: 333300 3905.5093 6609.5625 5430.9880 1209.5082 -40.3295 -1297.1509 0.0000 36594.0167 7106.6547 59518.7590 295.5075 52412.1043 59581.4753 297.3207 PRESSURE: 333400 0 0 0 0 0 0 0 0 0 GPRESSURE: 333400 0 0 0 0 0 0 0 0 0 PRESSAVG: 333400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333400 0 0 0 0 0 0 0 0 0 ENERGY: 333400 3873.6492 6504.6856 5456.8414 1261.3918 -40.6967 -1281.2789 0.0000 36578.3573 7237.6290 59590.5789 300.9536 52352.9498 59652.3308 298.2412 PRESSURE: 333500 0 0 0 0 0 0 0 0 0 GPRESSURE: 333500 0 0 0 0 0 0 0 0 0 PRESSAVG: 333500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333500 0 0 0 0 0 0 0 0 0 ENERGY: 333500 3917.8505 6626.1997 5451.1911 1211.4377 -40.9704 -1397.5643 0.0000 36638.6419 7167.0479 59573.8341 298.0187 52406.7862 59636.0699 297.5832 PRESSURE: 333600 0 0 0 0 0 0 0 0 0 GPRESSURE: 333600 0 0 0 0 0 0 0 0 0 PRESSAVG: 333600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333600 0 0 0 0 0 0 0 0 0 ENERGY: 333600 3983.6293 6574.1737 5417.4479 1224.1388 -42.3292 -1296.4654 0.0000 36622.2678 7136.6672 59619.5302 296.7554 52482.8630 59681.1862 297.4485 PRESSURE: 333700 0 0 0 0 0 0 0 0 0 GPRESSURE: 333700 0 0 0 0 0 0 0 0 0 PRESSAVG: 333700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333700 0 0 0 0 0 0 0 0 0 ENERGY: 333700 3902.6174 6592.6534 5470.6761 1257.1947 -42.3633 -1287.7363 0.0000 36609.5573 7107.8477 59610.4471 295.5571 52502.5994 59667.5928 299.2877 PRESSURE: 333800 0 0 0 0 0 0 0 0 0 GPRESSURE: 333800 0 0 0 0 0 0 0 0 0 PRESSAVG: 333800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333800 0 0 0 0 0 0 0 0 0 ENERGY: 333800 3901.2924 6732.5839 5411.6766 1219.2023 -42.4690 -1349.3973 0.0000 36627.3062 7113.6722 59613.8673 295.7993 52500.1951 59673.7739 298.8615 PRESSURE: 333900 0 0 0 0 0 0 0 0 0 GPRESSURE: 333900 0 0 0 0 0 0 0 0 0 PRESSAVG: 333900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333900 0 0 0 0 0 0 0 0 0 ENERGY: 333900 3869.8074 6644.9765 5417.1840 1202.8605 -40.9165 -1301.9358 0.0000 36639.0894 7153.8185 59584.8840 297.4686 52431.0655 59646.2033 297.9217 PRESSURE: 334000 0 0 0 0 0 0 0 0 0 GPRESSURE: 334000 0 0 0 0 0 0 0 0 0 PRESSAVG: 334000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334000 0 0 0 0 0 0 0 0 0 TIMING: 334000 CPU: 6810.86, 0.020501/step Wall: 6840.1, 0.020852/step, 0.973095 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 334000 3879.9908 6640.8288 5416.4792 1220.1480 -42.7590 -1346.6357 0.0000 36624.9127 7173.3929 59566.3576 298.2826 52392.9647 59631.9598 298.0796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 334000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 334000 WRITING COORDINATES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 334100 0 0 0 0 0 0 0 0 0 GPRESSURE: 334100 0 0 0 0 0 0 0 0 0 PRESSAVG: 334100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334100 0 0 0 0 0 0 0 0 0 ENERGY: 334100 3901.5220 6694.6497 5407.5623 1194.1442 -41.7125 -1361.6500 0.0000 36625.9743 7180.8930 59601.3830 298.5944 52420.4900 59670.5193 298.1928 PRESSURE: 334200 0 0 0 0 0 0 0 0 0 GPRESSURE: 334200 0 0 0 0 0 0 0 0 0 PRESSAVG: 334200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334200 0 0 0 0 0 0 0 0 0 ENERGY: 334200 3905.0221 6536.7496 5440.8347 1216.8896 -42.1438 -1312.3369 0.0000 36604.8228 7134.2355 59484.0737 296.6543 52349.8382 59540.5106 297.2606 PRESSURE: 334300 0 0 0 0 0 0 0 0 0 GPRESSURE: 334300 0 0 0 0 0 0 0 0 0 PRESSAVG: 334300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334300 0 0 0 0 0 0 0 0 0 ENERGY: 334300 3838.7232 6537.7317 5457.5692 1243.7947 -41.8125 -1274.5789 0.0000 36598.5562 7125.3178 59485.3014 296.2835 52359.9836 59548.9255 298.1101 PRESSURE: 334400 0 0 0 0 0 0 0 0 0 GPRESSURE: 334400 0 0 0 0 0 0 0 0 0 PRESSAVG: 334400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334400 0 0 0 0 0 0 0 0 0 ENERGY: 334400 3944.8702 6564.0981 5382.5015 1202.4397 -43.8398 -1309.8329 0.0000 36620.2054 7200.0859 59560.5282 299.3925 52360.4423 59619.8166 298.7114 PRESSURE: 334500 0 0 0 0 0 0 0 0 0 GPRESSURE: 334500 0 0 0 0 0 0 0 0 0 PRESSAVG: 334500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334500 0 0 0 0 0 0 0 0 0 ENERGY: 334500 3825.3902 6560.3203 5458.6823 1205.2593 -43.4612 -1316.2937 0.0000 36654.2069 7184.0202 59528.1242 298.7245 52344.1040 59590.7286 298.1961 PRESSURE: 334600 0 0 0 0 0 0 0 0 0 GPRESSURE: 334600 0 0 0 0 0 0 0 0 0 PRESSAVG: 334600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334600 0 0 0 0 0 0 0 0 0 ENERGY: 334600 3845.8550 6617.9085 5368.1521 1236.1357 -41.0674 -1279.1882 0.0000 36617.0127 7170.4045 59535.2129 298.1583 52364.8084 59593.4254 297.4247 PRESSURE: 334700 0 0 0 0 0 0 0 0 0 GPRESSURE: 334700 0 0 0 0 0 0 0 0 0 PRESSAVG: 334700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334700 0 0 0 0 0 0 0 0 0 ENERGY: 334700 3901.4569 6604.4263 5387.4596 1213.2265 -43.4429 -1325.6613 0.0000 36625.2262 7070.7038 59433.3950 294.0126 52362.6912 59492.4471 296.7687 PRESSURE: 334800 0 0 0 0 0 0 0 0 0 GPRESSURE: 334800 0 0 0 0 0 0 0 0 0 PRESSAVG: 334800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334800 0 0 0 0 0 0 0 0 0 ENERGY: 334800 3989.8637 6603.7425 5442.2461 1193.9581 -43.8473 -1371.3488 0.0000 36647.1159 7047.6810 59509.4112 293.0552 52461.7302 59570.2000 295.9141 PRESSURE: 334900 0 0 0 0 0 0 0 0 0 GPRESSURE: 334900 0 0 0 0 0 0 0 0 0 PRESSAVG: 334900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334900 0 0 0 0 0 0 0 0 0 ENERGY: 334900 3913.9054 6652.5876 5407.9185 1248.5844 -43.2408 -1362.3141 0.0000 36638.8092 7171.3115 59627.5619 298.1960 52456.2504 59688.9823 298.5441 PRESSURE: 335000 0 0 0 0 0 0 0 0 0 GPRESSURE: 335000 0 0 0 0 0 0 0 0 0 PRESSAVG: 335000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335000 0 0 0 0 0 0 0 0 0 TIMING: 335000 CPU: 6831.38, 0.0205187/step Wall: 6860.7, 0.0205932/step, 0.955296 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 335000 3882.0797 6590.3701 5420.6269 1231.5427 -44.4801 -1293.3848 0.0000 36642.3778 7053.5265 59482.6588 293.2983 52429.1323 59536.4338 296.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 335100 0 0 0 0 0 0 0 0 0 GPRESSURE: 335100 0 0 0 0 0 0 0 0 0 PRESSAVG: 335100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335100 0 0 0 0 0 0 0 0 0 ENERGY: 335100 3829.3321 6519.9562 5428.8959 1225.2400 -43.4223 -1350.2142 0.0000 36641.8609 7240.5211 59492.1697 301.0739 52251.6486 59558.8863 296.6437 PRESSURE: 335200 0 0 0 0 0 0 0 0 0 GPRESSURE: 335200 0 0 0 0 0 0 0 0 0 PRESSAVG: 335200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335200 0 0 0 0 0 0 0 0 0 ENERGY: 335200 3914.0228 6642.0532 5449.7720 1235.1994 -42.6217 -1362.8498 0.0000 36638.6816 7094.1578 59568.4153 294.9878 52474.2575 59629.3834 297.7487 PRESSURE: 335300 0 0 0 0 0 0 0 0 0 GPRESSURE: 335300 0 0 0 0 0 0 0 0 0 PRESSAVG: 335300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335300 0 0 0 0 0 0 0 0 0 ENERGY: 335300 3950.9372 6644.8341 5439.8095 1236.0411 -43.7496 -1412.5668 0.0000 36657.8063 7156.8066 59629.9183 297.5929 52473.1117 59690.5113 297.7395 PRESSURE: 335400 0 0 0 0 0 0 0 0 0 GPRESSURE: 335400 0 0 0 0 0 0 0 0 0 PRESSAVG: 335400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335400 0 0 0 0 0 0 0 0 0 ENERGY: 335400 3871.5723 6623.5659 5413.0913 1206.9293 -43.1670 -1289.7234 0.0000 36642.5277 7163.2478 59588.0439 297.8607 52424.7961 59650.4349 298.1957 PRESSURE: 335500 0 0 0 0 0 0 0 0 0 GPRESSURE: 335500 0 0 0 0 0 0 0 0 0 PRESSAVG: 335500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335500 0 0 0 0 0 0 0 0 0 ENERGY: 335500 3942.6720 6616.6530 5412.4582 1214.2309 -42.5541 -1291.3782 0.0000 36617.7673 7127.9005 59597.7495 296.3909 52469.8490 59657.2668 297.8059 PRESSURE: 335600 0 0 0 0 0 0 0 0 0 GPRESSURE: 335600 0 0 0 0 0 0 0 0 0 PRESSAVG: 335600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335600 0 0 0 0 0 0 0 0 0 ENERGY: 335600 3899.9428 6614.8792 5343.7626 1234.7089 -43.8532 -1270.8458 0.0000 36635.4282 7145.1282 59559.1509 297.1073 52414.0227 59621.8850 298.2439 PRESSURE: 335700 0 0 0 0 0 0 0 0 0 GPRESSURE: 335700 0 0 0 0 0 0 0 0 0 PRESSAVG: 335700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335700 0 0 0 0 0 0 0 0 0 ENERGY: 335700 3844.9680 6710.1438 5434.8714 1204.7571 -45.0184 -1330.8669 0.0000 36663.2791 7158.3655 59640.4996 297.6577 52482.1341 59701.9170 298.7700 PRESSURE: 335800 0 0 0 0 0 0 0 0 0 GPRESSURE: 335800 0 0 0 0 0 0 0 0 0 PRESSAVG: 335800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335800 0 0 0 0 0 0 0 0 0 ENERGY: 335800 3894.7263 6583.5352 5454.1165 1238.9528 -44.1126 -1356.9124 0.0000 36669.4260 7163.3435 59603.0754 297.8647 52439.7318 59666.0030 298.0808 PRESSURE: 335900 0 0 0 0 0 0 0 0 0 GPRESSURE: 335900 0 0 0 0 0 0 0 0 0 PRESSAVG: 335900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335900 0 0 0 0 0 0 0 0 0 ENERGY: 335900 3877.2995 6629.4460 5399.1598 1270.6668 -41.1090 -1333.5489 0.0000 36643.2910 7056.3342 59501.5394 293.4150 52445.2052 59560.5025 296.7230 PRESSURE: 336000 0 0 0 0 0 0 0 0 0 GPRESSURE: 336000 0 0 0 0 0 0 0 0 0 PRESSAVG: 336000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336000 0 0 0 0 0 0 0 0 0 TIMING: 336000 CPU: 6851.87, 0.0204917/step Wall: 6881.27, 0.0205674/step, 0.948384 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 336000 3935.6708 6602.3049 5372.1490 1254.8653 -42.1551 -1311.3669 0.0000 36615.4100 7144.2737 59571.1519 297.0717 52426.8782 59635.4939 296.9011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 336000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 336000 WRITING COORDINATES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336100 0 0 0 0 0 0 0 0 0 GPRESSURE: 336100 0 0 0 0 0 0 0 0 0 PRESSAVG: 336100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336100 0 0 0 0 0 0 0 0 0 ENERGY: 336100 3833.9592 6678.8698 5354.0947 1214.0043 -43.3463 -1301.1834 0.0000 36623.7173 7191.9929 59552.1084 299.0560 52360.1156 59616.4784 297.4096 PRESSURE: 336200 0 0 0 0 0 0 0 0 0 GPRESSURE: 336200 0 0 0 0 0 0 0 0 0 PRESSAVG: 336200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336200 0 0 0 0 0 0 0 0 0 ENERGY: 336200 3898.1292 6592.5143 5423.6641 1254.6312 -41.2398 -1241.8748 0.0000 36579.0647 7176.9612 59641.8501 298.4309 52464.8889 59702.8605 299.1442 LDB: ============= START OF LOAD BALANCING ============== 6887.55 LDB: ============== END OF LOAD BALANCING =============== 6887.55 LDB: =============== DONE WITH MIGRATION ================ 6887.55 PRESSURE: 336300 0 0 0 0 0 0 0 0 0 GPRESSURE: 336300 0 0 0 0 0 0 0 0 0 PRESSAVG: 336300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336300 0 0 0 0 0 0 0 0 0 ENERGY: 336300 3854.3236 6598.5454 5408.8940 1221.5087 -40.4184 -1301.0434 0.0000 36632.7265 7123.2960 59497.8325 296.1994 52374.5365 59564.0393 297.3220 LDB: ============= START OF LOAD BALANCING ============== 6889.63 LDB: ============== END OF LOAD BALANCING =============== 6889.63 LDB: =============== DONE WITH MIGRATION ================ 6889.63 PRESSURE: 336400 0 0 0 0 0 0 0 0 0 GPRESSURE: 336400 0 0 0 0 0 0 0 0 0 PRESSAVG: 336400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336400 0 0 0 0 0 0 0 0 0 ENERGY: 336400 3819.4290 6574.3446 5420.5838 1201.0733 -39.5848 -1250.4439 0.0000 36633.8185 7275.6920 59634.9126 302.5363 52359.2206 59699.3770 297.4197 PRESSURE: 336500 0 0 0 0 0 0 0 0 0 GPRESSURE: 336500 0 0 0 0 0 0 0 0 0 PRESSAVG: 336500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336500 0 0 0 0 0 0 0 0 0 ENERGY: 336500 3921.1769 6613.3555 5408.5486 1243.6287 -42.3425 -1306.5287 0.0000 36612.0485 7223.9604 59673.8474 300.3852 52449.8870 59740.6421 299.4818 PRESSURE: 336600 0 0 0 0 0 0 0 0 0 GPRESSURE: 336600 0 0 0 0 0 0 0 0 0 PRESSAVG: 336600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336600 0 0 0 0 0 0 0 0 0 ENERGY: 336600 3902.8475 6566.7581 5425.1965 1235.7780 -42.6518 -1270.8613 0.0000 36633.8866 7191.6648 59642.6184 299.0423 52450.9536 59706.1959 299.0456 PRESSURE: 336700 0 0 0 0 0 0 0 0 0 GPRESSURE: 336700 0 0 0 0 0 0 0 0 0 PRESSAVG: 336700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336700 0 0 0 0 0 0 0 0 0 ENERGY: 336700 3943.3665 6650.4286 5366.2595 1232.3950 -42.3535 -1344.4412 0.0000 36633.5434 7224.5895 59663.7878 300.4114 52439.1983 59723.9512 299.0768 PRESSURE: 336800 0 0 0 0 0 0 0 0 0 GPRESSURE: 336800 0 0 0 0 0 0 0 0 0 PRESSAVG: 336800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336800 0 0 0 0 0 0 0 0 0 ENERGY: 336800 3933.5589 6642.4562 5378.5199 1246.2512 -40.6729 -1347.9368 0.0000 36626.9333 7291.6428 59730.7525 303.1996 52439.1097 59794.5168 301.3478 PRESSURE: 336900 0 0 0 0 0 0 0 0 0 GPRESSURE: 336900 0 0 0 0 0 0 0 0 0 PRESSAVG: 336900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336900 0 0 0 0 0 0 0 0 0 ENERGY: 336900 3854.7099 6695.3231 5409.4286 1262.8346 -41.0000 -1301.7594 0.0000 36650.2707 7289.4978 59819.3053 303.1104 52529.8075 59886.7415 302.1409 PRESSURE: 337000 0 0 0 0 0 0 0 0 0 GPRESSURE: 337000 0 0 0 0 0 0 0 0 0 PRESSAVG: 337000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337000 0 0 0 0 0 0 0 0 0 TIMING: 337000 CPU: 6872.4, 0.0205333/step Wall: 6902, 0.0207318/step, 0.950209 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 337000 3965.3775 6628.8832 5401.7461 1297.0112 -40.0088 -1347.0817 0.0000 36635.0236 7270.5133 59811.4644 302.3210 52540.9512 59876.5793 302.5263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 337000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 337000 WRITING COORDINATES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 337100 0 0 0 0 0 0 0 0 0 GPRESSURE: 337100 0 0 0 0 0 0 0 0 0 PRESSAVG: 337100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337100 0 0 0 0 0 0 0 0 0 ENERGY: 337100 3826.8579 6651.7588 5471.1979 1253.1727 -40.5535 -1274.1923 0.0000 36639.6651 7201.4216 59729.3283 299.4480 52527.9067 59789.1695 301.5952 PRESSURE: 337200 0 0 0 0 0 0 0 0 0 GPRESSURE: 337200 0 0 0 0 0 0 0 0 0 PRESSAVG: 337200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337200 0 0 0 0 0 0 0 0 0 ENERGY: 337200 3877.7602 6706.0453 5426.3580 1220.0507 -42.9375 -1256.8178 0.0000 36626.7979 7174.7850 59732.0417 298.3404 52557.2567 59796.1249 301.8288 PRESSURE: 337300 0 0 0 0 0 0 0 0 0 GPRESSURE: 337300 0 0 0 0 0 0 0 0 0 PRESSAVG: 337300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337300 0 0 0 0 0 0 0 0 0 ENERGY: 337300 3954.5756 6644.7574 5430.5453 1256.5563 -43.9071 -1358.8676 0.0000 36643.7008 7160.0278 59687.3885 297.7268 52527.3607 59754.5916 300.8564 PRESSURE: 337400 0 0 0 0 0 0 0 0 0 GPRESSURE: 337400 0 0 0 0 0 0 0 0 0 PRESSAVG: 337400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337400 0 0 0 0 0 0 0 0 0 ENERGY: 337400 3921.7368 6715.3428 5402.0261 1232.8316 -42.3748 -1316.8271 0.0000 36659.6562 7221.2900 59793.6816 300.2742 52572.3915 59856.4946 301.0949 PRESSURE: 337500 0 0 0 0 0 0 0 0 0 GPRESSURE: 337500 0 0 0 0 0 0 0 0 0 PRESSAVG: 337500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337500 0 0 0 0 0 0 0 0 0 ENERGY: 337500 3922.2338 6688.8287 5348.6793 1241.9292 -42.3948 -1285.6678 0.0000 36638.2701 7253.5862 59765.4646 301.6171 52511.8784 59832.5837 302.1200 PRESSURE: 337600 0 0 0 0 0 0 0 0 0 GPRESSURE: 337600 0 0 0 0 0 0 0 0 0 PRESSAVG: 337600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337600 0 0 0 0 0 0 0 0 0 ENERGY: 337600 3854.8498 6653.1555 5422.3435 1246.1957 -42.3184 -1247.4114 0.0000 36622.4578 7175.7044 59684.9770 298.3787 52509.2726 59745.0521 300.9512 PRESSURE: 337700 0 0 0 0 0 0 0 0 0 GPRESSURE: 337700 0 0 0 0 0 0 0 0 0 PRESSAVG: 337700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337700 0 0 0 0 0 0 0 0 0 ENERGY: 337700 3902.1211 6618.3846 5402.6821 1196.5660 -42.7629 -1262.9074 0.0000 36623.7244 7187.6109 59625.4187 298.8738 52437.8078 59690.9181 299.6735 PRESSURE: 337800 0 0 0 0 0 0 0 0 0 GPRESSURE: 337800 0 0 0 0 0 0 0 0 0 PRESSAVG: 337800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337800 0 0 0 0 0 0 0 0 0 ENERGY: 337800 3875.4459 6568.2769 5379.2064 1236.8955 -42.0877 -1236.0101 0.0000 36625.2471 7188.0815 59595.0555 298.8933 52406.9740 59657.4944 298.7836 PRESSURE: 337900 0 0 0 0 0 0 0 0 0 GPRESSURE: 337900 0 0 0 0 0 0 0 0 0 PRESSAVG: 337900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337900 0 0 0 0 0 0 0 0 0 ENERGY: 337900 3892.3113 6743.8579 5382.0911 1228.0427 -43.0130 -1298.0747 0.0000 36598.3539 7137.3162 59640.8854 296.7824 52503.5691 59704.1848 300.0767 PRESSURE: 338000 0 0 0 0 0 0 0 0 0 GPRESSURE: 338000 0 0 0 0 0 0 0 0 0 PRESSAVG: 338000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338000 0 0 0 0 0 0 0 0 0 TIMING: 338000 CPU: 6892.91, 0.0205075/step Wall: 6922.59, 0.0205943/step, 0.938185 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 338000 3912.4909 6630.2993 5406.5335 1192.9141 -42.5580 -1308.4309 0.0000 36622.3987 7274.5921 59688.2397 302.4906 52413.6476 59750.5514 299.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 338000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 338000 WRITING COORDINATES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 338100 0 0 0 0 0 0 0 0 0 GPRESSURE: 338100 0 0 0 0 0 0 0 0 0 PRESSAVG: 338100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338100 0 0 0 0 0 0 0 0 0 ENERGY: 338100 3854.3096 6710.8906 5387.4756 1223.4763 -41.7029 -1214.2296 0.0000 36617.4234 7087.2752 59624.9182 294.7016 52537.6430 59687.2213 299.1842 PRESSURE: 338200 0 0 0 0 0 0 0 0 0 GPRESSURE: 338200 0 0 0 0 0 0 0 0 0 PRESSAVG: 338200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338200 0 0 0 0 0 0 0 0 0 ENERGY: 338200 3873.6311 6730.5193 5365.4255 1162.9092 -41.5942 -1279.7581 0.0000 36649.5880 7166.5298 59627.2506 297.9972 52460.7208 59691.9902 298.6534 PRESSURE: 338300 0 0 0 0 0 0 0 0 0 GPRESSURE: 338300 0 0 0 0 0 0 0 0 0 PRESSAVG: 338300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338300 0 0 0 0 0 0 0 0 0 ENERGY: 338300 3899.3600 6600.2879 5405.9266 1235.7429 -41.9228 -1307.3233 0.0000 36639.1725 7171.8254 59603.0691 298.2174 52431.2438 59668.8182 297.8848 PRESSURE: 338400 0 0 0 0 0 0 0 0 0 GPRESSURE: 338400 0 0 0 0 0 0 0 0 0 PRESSAVG: 338400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338400 0 0 0 0 0 0 0 0 0 ENERGY: 338400 3894.8592 6656.5165 5396.7829 1212.3869 -41.6520 -1315.3531 0.0000 36651.7765 7134.3061 59589.6231 296.6573 52455.3170 59652.8927 297.7181 PRESSURE: 338500 0 0 0 0 0 0 0 0 0 GPRESSURE: 338500 0 0 0 0 0 0 0 0 0 PRESSAVG: 338500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338500 0 0 0 0 0 0 0 0 0 ENERGY: 338500 3937.5594 6770.4432 5332.2730 1212.0180 -43.6040 -1365.7424 0.0000 36634.1332 7229.0717 59706.1522 300.5978 52477.0805 59768.1028 299.7437 PRESSURE: 338600 0 0 0 0 0 0 0 0 0 GPRESSURE: 338600 0 0 0 0 0 0 0 0 0 PRESSAVG: 338600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338600 0 0 0 0 0 0 0 0 0 ENERGY: 338600 3866.5997 6724.6679 5414.0463 1241.2181 -41.0430 -1301.2041 0.0000 36612.9990 7119.3399 59636.6238 296.0349 52517.2839 59694.7909 299.8988 PRESSURE: 338700 0 0 0 0 0 0 0 0 0 GPRESSURE: 338700 0 0 0 0 0 0 0 0 0 PRESSAVG: 338700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338700 0 0 0 0 0 0 0 0 0 ENERGY: 338700 3880.3290 6638.8939 5405.2621 1267.2075 -41.3037 -1268.4186 0.0000 36630.5811 7143.4178 59655.9689 297.0361 52512.5511 59716.7504 298.8771 PRESSURE: 338800 0 0 0 0 0 0 0 0 0 GPRESSURE: 338800 0 0 0 0 0 0 0 0 0 PRESSAVG: 338800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338800 0 0 0 0 0 0 0 0 0 ENERGY: 338800 3892.7731 6780.4798 5415.5547 1225.0019 -42.7399 -1373.4714 0.0000 36618.0147 7128.8472 59644.4600 296.4303 52515.6128 59708.3597 299.5301 PRESSURE: 338900 0 0 0 0 0 0 0 0 0 GPRESSURE: 338900 0 0 0 0 0 0 0 0 0 PRESSAVG: 338900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338900 0 0 0 0 0 0 0 0 0 ENERGY: 338900 3943.5124 6526.2648 5408.6752 1254.2474 -43.5686 -1311.4830 0.0000 36629.1874 7163.1394 59569.9751 297.8562 52406.8357 59631.9405 298.1735 PRESSURE: 339000 0 0 0 0 0 0 0 0 0 GPRESSURE: 339000 0 0 0 0 0 0 0 0 0 PRESSAVG: 339000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339000 0 0 0 0 0 0 0 0 0 TIMING: 339000 CPU: 6913.4, 0.0204892/step Wall: 6943.16, 0.0205649/step, 0.931132 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 339000 3896.1897 6548.2379 5382.4139 1279.7948 -44.4069 -1246.1256 0.0000 36633.2331 7214.6398 59663.9766 299.9977 52449.3368 59730.3167 299.0903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 339000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 339000 WRITING COORDINATES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 339100 0 0 0 0 0 0 0 0 0 GPRESSURE: 339100 0 0 0 0 0 0 0 0 0 PRESSAVG: 339100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339100 0 0 0 0 0 0 0 0 0 ENERGY: 339100 3906.2709 6600.9212 5409.4018 1225.0144 -43.3026 -1256.7783 0.0000 36620.4392 7227.6127 59689.5794 300.5371 52461.9667 59753.6329 299.5701 PRESSURE: 339200 0 0 0 0 0 0 0 0 0 GPRESSURE: 339200 0 0 0 0 0 0 0 0 0 PRESSAVG: 339200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339200 0 0 0 0 0 0 0 0 0 ENERGY: 339200 3955.0365 6633.4481 5422.8872 1233.0294 -42.1343 -1358.1149 0.0000 36605.7239 7203.2054 59653.0812 299.5222 52449.8758 59716.2492 300.5394 PRESSURE: 339300 0 0 0 0 0 0 0 0 0 GPRESSURE: 339300 0 0 0 0 0 0 0 0 0 PRESSAVG: 339300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339300 0 0 0 0 0 0 0 0 0 ENERGY: 339300 3864.7200 6705.1848 5441.7819 1212.6801 -43.1000 -1333.2727 0.0000 36610.2976 7141.8972 59600.1888 296.9729 52458.2917 59659.7174 299.1439 PRESSURE: 339400 0 0 0 0 0 0 0 0 0 GPRESSURE: 339400 0 0 0 0 0 0 0 0 0 PRESSAVG: 339400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339400 0 0 0 0 0 0 0 0 0 ENERGY: 339400 3845.3446 6546.5436 5458.4428 1238.0787 -43.9403 -1282.1757 0.0000 36613.4707 7217.9590 59593.7233 300.1357 52375.7642 59651.5826 297.8779 PRESSURE: 339500 0 0 0 0 0 0 0 0 0 GPRESSURE: 339500 0 0 0 0 0 0 0 0 0 PRESSAVG: 339500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339500 0 0 0 0 0 0 0 0 0 ENERGY: 339500 3931.2891 6657.8255 5408.1933 1237.4824 -41.4422 -1301.5906 0.0000 36630.4218 7111.2946 59633.4738 295.7004 52522.1793 59691.9785 298.1903 PRESSURE: 339600 0 0 0 0 0 0 0 0 0 GPRESSURE: 339600 0 0 0 0 0 0 0 0 0 PRESSAVG: 339600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339600 0 0 0 0 0 0 0 0 0 ENERGY: 339600 3977.0062 6559.8798 5420.7289 1263.8333 -40.8950 -1262.5205 0.0000 36630.8977 7170.4600 59719.3904 298.1606 52548.9305 59784.0035 299.9748 PRESSURE: 339700 0 0 0 0 0 0 0 0 0 GPRESSURE: 339700 0 0 0 0 0 0 0 0 0 PRESSAVG: 339700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339700 0 0 0 0 0 0 0 0 0 ENERGY: 339700 3873.9665 6625.9689 5452.9626 1253.4182 -43.5799 -1322.3302 0.0000 36636.5019 7224.8073 59701.7153 300.4205 52476.9080 59766.4841 301.6041 PRESSURE: 339800 0 0 0 0 0 0 0 0 0 GPRESSURE: 339800 0 0 0 0 0 0 0 0 0 PRESSAVG: 339800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339800 0 0 0 0 0 0 0 0 0 ENERGY: 339800 3907.2501 6637.1721 5436.3327 1243.0767 -42.5026 -1317.6422 0.0000 36614.7349 7233.4893 59711.9109 300.7815 52478.4216 59772.4837 300.5925 PRESSURE: 339900 0 0 0 0 0 0 0 0 0 GPRESSURE: 339900 0 0 0 0 0 0 0 0 0 PRESSAVG: 339900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339900 0 0 0 0 0 0 0 0 0 ENERGY: 339900 3953.2911 6563.9112 5416.5580 1266.4723 -40.2227 -1328.0541 0.0000 36616.6358 7235.9923 59684.5840 300.8856 52448.5917 59752.8555 300.9786 PRESSURE: 340000 0 0 0 0 0 0 0 0 0 GPRESSURE: 340000 0 0 0 0 0 0 0 0 0 PRESSAVG: 340000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340000 0 0 0 0 0 0 0 0 0 TIMING: 340000 CPU: 6933.86, 0.0204599/step Wall: 6963.69, 0.0205365/step, 0.924141 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340000 3917.0201 6481.1146 5399.6493 1281.8935 -41.0375 -1250.1848 0.0000 36617.3902 7207.7943 59613.6398 299.7130 52405.8454 59678.6088 299.6833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 340100 0 0 0 0 0 0 0 0 0 GPRESSURE: 340100 0 0 0 0 0 0 0 0 0 PRESSAVG: 340100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340100 0 0 0 0 0 0 0 0 0 ENERGY: 340100 3888.1044 6594.2686 5456.3214 1245.4024 -41.3618 -1329.9176 0.0000 36625.3207 7185.4128 59623.5511 298.7824 52438.1382 59697.4151 298.4692 PRESSURE: 340200 0 0 0 0 0 0 0 0 0 GPRESSURE: 340200 0 0 0 0 0 0 0 0 0 PRESSAVG: 340200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340200 0 0 0 0 0 0 0 0 0 ENERGY: 340200 3806.4760 6652.4067 5411.2657 1230.8386 -41.4645 -1254.3037 0.0000 36588.0766 7163.8556 59557.1511 297.8860 52393.2954 59620.2402 298.0952 LDB: ============= START OF LOAD BALANCING ============== 6970.01 LDB: ============== END OF LOAD BALANCING =============== 6970.02 LDB: =============== DONE WITH MIGRATION ================ 6970.02 PRESSURE: 340300 0 0 0 0 0 0 0 0 0 GPRESSURE: 340300 0 0 0 0 0 0 0 0 0 PRESSAVG: 340300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340300 0 0 0 0 0 0 0 0 0 ENERGY: 340300 3873.8501 6597.7489 5444.8731 1240.9042 -43.3114 -1295.2867 0.0000 36555.0335 7284.2714 59658.0831 302.8931 52373.8117 59718.8501 297.7792 LDB: ============= START OF LOAD BALANCING ============== 6972.09 LDB: ============== END OF LOAD BALANCING =============== 6972.09 LDB: =============== DONE WITH MIGRATION ================ 6972.09 PRESSURE: 340400 0 0 0 0 0 0 0 0 0 GPRESSURE: 340400 0 0 0 0 0 0 0 0 0 PRESSAVG: 340400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340400 0 0 0 0 0 0 0 0 0 ENERGY: 340400 3822.4218 6667.8219 5399.9208 1250.4779 -43.4861 -1276.6418 0.0000 36569.8918 7201.4085 59591.8148 299.4475 52390.4063 59652.2294 300.1645 PRESSURE: 340500 0 0 0 0 0 0 0 0 0 GPRESSURE: 340500 0 0 0 0 0 0 0 0 0 PRESSAVG: 340500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340500 0 0 0 0 0 0 0 0 0 ENERGY: 340500 3923.1409 6570.7427 5446.4284 1268.4664 -43.3075 -1331.2631 0.0000 36604.3466 7158.0837 59596.6382 297.6460 52438.5544 59654.5492 298.2344 PRESSURE: 340600 0 0 0 0 0 0 0 0 0 GPRESSURE: 340600 0 0 0 0 0 0 0 0 0 PRESSAVG: 340600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340600 0 0 0 0 0 0 0 0 0 ENERGY: 340600 3874.2357 6522.8753 5383.9851 1258.5463 -44.5997 -1270.3197 0.0000 36629.3763 7138.1102 59492.2096 296.8154 52354.0994 59547.3982 296.2345 PRESSURE: 340700 0 0 0 0 0 0 0 0 0 GPRESSURE: 340700 0 0 0 0 0 0 0 0 0 PRESSAVG: 340700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340700 0 0 0 0 0 0 0 0 0 ENERGY: 340700 3851.1260 6595.4881 5405.7434 1220.6053 -43.8575 -1250.9100 0.0000 36634.7659 7119.2442 59532.2054 296.0310 52412.9612 59591.4641 296.7886 PRESSURE: 340800 0 0 0 0 0 0 0 0 0 GPRESSURE: 340800 0 0 0 0 0 0 0 0 0 PRESSAVG: 340800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340800 0 0 0 0 0 0 0 0 0 ENERGY: 340800 3919.6388 6544.9885 5404.6090 1242.7169 -42.8818 -1305.0718 0.0000 36630.1420 7207.9121 59602.0536 299.7179 52394.1415 59662.9917 296.5514 PRESSURE: 340900 0 0 0 0 0 0 0 0 0 GPRESSURE: 340900 0 0 0 0 0 0 0 0 0 PRESSAVG: 340900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340900 0 0 0 0 0 0 0 0 0 ENERGY: 340900 3829.7656 6678.3329 5402.6313 1254.1593 -44.8212 -1309.9873 0.0000 36635.3505 7167.6896 59613.1207 298.0454 52445.4311 59676.8857 298.1672 PRESSURE: 341000 0 0 0 0 0 0 0 0 0 GPRESSURE: 341000 0 0 0 0 0 0 0 0 0 PRESSAVG: 341000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341000 0 0 0 0 0 0 0 0 0 TIMING: 341000 CPU: 6954.33, 0.0204676/step Wall: 6984.29, 0.0205965/step, 0.921121 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 341000 3834.5819 6592.3848 5397.7326 1266.4387 -43.9266 -1298.5056 0.0000 36625.3729 7236.8969 59610.9756 300.9232 52374.0787 59671.1014 300.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 341000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 341000 WRITING COORDINATES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 341100 0 0 0 0 0 0 0 0 0 GPRESSURE: 341100 0 0 0 0 0 0 0 0 0 PRESSAVG: 341100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341100 0 0 0 0 0 0 0 0 0 ENERGY: 341100 3847.4206 6611.7946 5426.8364 1233.7687 -40.8478 -1297.8970 0.0000 36630.3450 7128.4756 59539.8961 296.4148 52411.4205 59601.4339 297.2657 PRESSURE: 341200 0 0 0 0 0 0 0 0 0 GPRESSURE: 341200 0 0 0 0 0 0 0 0 0 PRESSAVG: 341200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341200 0 0 0 0 0 0 0 0 0 ENERGY: 341200 3811.4427 6632.7690 5405.6839 1198.0031 -41.0747 -1296.7308 0.0000 36623.2788 7225.3262 59558.6982 300.4420 52333.3720 59622.9387 298.0248 PRESSURE: 341300 0 0 0 0 0 0 0 0 0 GPRESSURE: 341300 0 0 0 0 0 0 0 0 0 PRESSAVG: 341300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341300 0 0 0 0 0 0 0 0 0 ENERGY: 341300 3909.2562 6586.6024 5411.7985 1242.5580 -41.8537 -1336.2081 0.0000 36640.6368 7054.5976 59467.3876 293.3428 52412.7900 59525.0040 297.1533 PRESSURE: 341400 0 0 0 0 0 0 0 0 0 GPRESSURE: 341400 0 0 0 0 0 0 0 0 0 PRESSAVG: 341400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341400 0 0 0 0 0 0 0 0 0 ENERGY: 341400 3898.2733 6706.6808 5445.9951 1225.0155 -42.7970 -1404.2287 0.0000 36628.0367 7095.0990 59552.0746 295.0270 52456.9756 59612.4259 297.1276 PRESSURE: 341500 0 0 0 0 0 0 0 0 0 GPRESSURE: 341500 0 0 0 0 0 0 0 0 0 PRESSAVG: 341500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341500 0 0 0 0 0 0 0 0 0 ENERGY: 341500 3921.7303 6602.5559 5410.2972 1247.6184 -42.1491 -1322.7357 0.0000 36612.7008 7174.6814 59604.6992 298.3361 52430.0179 59667.0984 297.7971 PRESSURE: 341600 0 0 0 0 0 0 0 0 0 GPRESSURE: 341600 0 0 0 0 0 0 0 0 0 PRESSAVG: 341600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341600 0 0 0 0 0 0 0 0 0 ENERGY: 341600 3826.2676 6646.8035 5457.9857 1278.4548 -41.5048 -1304.1335 0.0000 36608.7299 7181.2434 59653.8466 298.6090 52472.6032 59716.6813 300.4162 PRESSURE: 341700 0 0 0 0 0 0 0 0 0 GPRESSURE: 341700 0 0 0 0 0 0 0 0 0 PRESSAVG: 341700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341700 0 0 0 0 0 0 0 0 0 ENERGY: 341700 3839.9744 6615.5410 5453.2969 1239.1168 -42.6021 -1287.8508 0.0000 36607.8707 7172.5641 59597.9112 298.2481 52425.3471 59663.8667 298.8281 PRESSURE: 341800 0 0 0 0 0 0 0 0 0 GPRESSURE: 341800 0 0 0 0 0 0 0 0 0 PRESSAVG: 341800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341800 0 0 0 0 0 0 0 0 0 ENERGY: 341800 3843.0612 6643.0919 5483.9437 1213.8985 -41.8949 -1267.4965 0.0000 36618.5631 7220.9724 59714.1393 300.2610 52493.1669 59778.4086 299.8925 PRESSURE: 341900 0 0 0 0 0 0 0 0 0 GPRESSURE: 341900 0 0 0 0 0 0 0 0 0 PRESSAVG: 341900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341900 0 0 0 0 0 0 0 0 0 ENERGY: 341900 3877.2910 6590.9390 5450.2605 1237.3144 -41.2145 -1221.3293 0.0000 36601.6614 7233.7279 59728.6503 300.7914 52494.9224 59788.5504 302.6775 PRESSURE: 342000 0 0 0 0 0 0 0 0 0 GPRESSURE: 342000 0 0 0 0 0 0 0 0 0 PRESSAVG: 342000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342000 0 0 0 0 0 0 0 0 0 TIMING: 342000 CPU: 6974.85, 0.0205197/step Wall: 7004.89, 0.0205969/step, 0.915418 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 342000 3901.6010 6707.3144 5440.6972 1208.3492 -43.4957 -1345.3213 0.0000 36643.9402 7221.8804 59734.9654 300.2988 52513.0850 59792.5417 301.6682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 342000 WRITING COORDINATES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 342100 0 0 0 0 0 0 0 0 0 GPRESSURE: 342100 0 0 0 0 0 0 0 0 0 PRESSAVG: 342100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342100 0 0 0 0 0 0 0 0 0 ENERGY: 342100 3895.8734 6618.9985 5437.9278 1253.0630 -44.2100 -1308.4613 0.0000 36649.6265 7154.0827 59656.9005 297.4796 52502.8178 59711.2819 300.9542 PRESSURE: 342200 0 0 0 0 0 0 0 0 0 GPRESSURE: 342200 0 0 0 0 0 0 0 0 0 PRESSAVG: 342200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342200 0 0 0 0 0 0 0 0 0 ENERGY: 342200 3867.1251 6644.8635 5460.9807 1257.5392 -42.1154 -1308.3591 0.0000 36628.0883 7229.7618 59737.8840 300.6265 52508.1221 59803.9348 301.0160 PRESSURE: 342300 0 0 0 0 0 0 0 0 0 GPRESSURE: 342300 0 0 0 0 0 0 0 0 0 PRESSAVG: 342300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342300 0 0 0 0 0 0 0 0 0 ENERGY: 342300 3816.2497 6720.9372 5401.5888 1231.0805 -42.6902 -1237.1731 0.0000 36587.4111 7275.0991 59752.5031 302.5117 52477.4040 59820.5257 302.0999 PRESSURE: 342400 0 0 0 0 0 0 0 0 0 GPRESSURE: 342400 0 0 0 0 0 0 0 0 0 PRESSAVG: 342400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342400 0 0 0 0 0 0 0 0 0 ENERGY: 342400 3801.3989 6635.8129 5430.7338 1253.1275 -44.8250 -1262.9788 0.0000 36638.5748 7223.4039 59675.2481 300.3621 52451.8441 59736.4780 301.4938 PRESSURE: 342500 0 0 0 0 0 0 0 0 0 GPRESSURE: 342500 0 0 0 0 0 0 0 0 0 PRESSAVG: 342500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342500 0 0 0 0 0 0 0 0 0 ENERGY: 342500 3926.7765 6695.6121 5460.9958 1206.8783 -44.4736 -1315.8332 0.0000 36654.3430 7209.0506 59793.3496 299.7653 52584.2990 59860.9756 301.4431 PRESSURE: 342600 0 0 0 0 0 0 0 0 0 GPRESSURE: 342600 0 0 0 0 0 0 0 0 0 PRESSAVG: 342600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342600 0 0 0 0 0 0 0 0 0 ENERGY: 342600 3934.4649 6629.8320 5423.1709 1263.3835 -45.2942 -1377.0345 0.0000 36628.8487 7238.6661 59696.0373 300.9967 52457.3713 59751.7063 301.5574 PRESSURE: 342700 0 0 0 0 0 0 0 0 0 GPRESSURE: 342700 0 0 0 0 0 0 0 0 0 PRESSAVG: 342700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342700 0 0 0 0 0 0 0 0 0 ENERGY: 342700 3837.4321 6572.2215 5446.7007 1250.7593 -43.1530 -1222.1544 0.0000 36627.4191 7156.2670 59625.4922 297.5704 52469.2252 59684.3192 299.6504 PRESSURE: 342800 0 0 0 0 0 0 0 0 0 GPRESSURE: 342800 0 0 0 0 0 0 0 0 0 PRESSAVG: 342800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342800 0 0 0 0 0 0 0 0 0 ENERGY: 342800 3830.9374 6612.3270 5402.3206 1240.5328 -42.8163 -1333.3133 0.0000 36634.9688 7155.8320 59500.7889 297.5523 52344.9569 59568.3778 297.2692 PRESSURE: 342900 0 0 0 0 0 0 0 0 0 GPRESSURE: 342900 0 0 0 0 0 0 0 0 0 PRESSAVG: 342900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342900 0 0 0 0 0 0 0 0 0 ENERGY: 342900 3869.3549 6546.3430 5394.4177 1269.8147 -44.0702 -1277.1585 0.0000 36622.1178 7238.5090 59619.3284 300.9902 52380.8194 59681.0454 297.7955 PRESSURE: 343000 0 0 0 0 0 0 0 0 0 GPRESSURE: 343000 0 0 0 0 0 0 0 0 0 PRESSAVG: 343000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343000 0 0 0 0 0 0 0 0 0 TIMING: 343000 CPU: 6995.37, 0.0205179/step Wall: 7025.48, 0.0205954/step, 0.909632 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 343000 3867.8080 6603.4582 5470.0601 1236.5647 -44.0331 -1277.6036 0.0000 36610.7465 7096.8343 59563.8351 295.0991 52467.0008 59627.5018 299.1352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 343000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 343000 WRITING COORDINATES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 343100 0 0 0 0 0 0 0 0 0 GPRESSURE: 343100 0 0 0 0 0 0 0 0 0 PRESSAVG: 343100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343100 0 0 0 0 0 0 0 0 0 ENERGY: 343100 3875.1852 6584.7650 5454.3163 1240.0088 -41.8068 -1328.4382 0.0000 36604.2631 7154.5738 59542.8674 297.5000 52388.2936 59612.2220 298.0862 PRESSURE: 343200 0 0 0 0 0 0 0 0 0 GPRESSURE: 343200 0 0 0 0 0 0 0 0 0 PRESSAVG: 343200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343200 0 0 0 0 0 0 0 0 0 ENERGY: 343200 3841.9760 6654.3267 5438.8131 1211.2955 -42.7059 -1287.5668 0.0000 36615.7243 7113.4968 59545.3597 295.7920 52431.8629 59599.3063 298.7911 PRESSURE: 343300 0 0 0 0 0 0 0 0 0 GPRESSURE: 343300 0 0 0 0 0 0 0 0 0 PRESSAVG: 343300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343300 0 0 0 0 0 0 0 0 0 ENERGY: 343300 3910.2066 6539.2330 5454.5080 1219.7704 -42.4811 -1299.5847 0.0000 36616.5918 7152.7690 59551.0131 297.4250 52398.2440 59615.5627 298.2003 PRESSURE: 343400 0 0 0 0 0 0 0 0 0 GPRESSURE: 343400 0 0 0 0 0 0 0 0 0 PRESSAVG: 343400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343400 0 0 0 0 0 0 0 0 0 ENERGY: 343400 3887.0631 6584.0052 5428.5490 1256.0415 -44.2941 -1313.1598 0.0000 36616.8158 7128.5111 59543.5317 296.4163 52415.0207 59604.0716 296.7398 PRESSURE: 343500 0 0 0 0 0 0 0 0 0 GPRESSURE: 343500 0 0 0 0 0 0 0 0 0 PRESSAVG: 343500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343500 0 0 0 0 0 0 0 0 0 ENERGY: 343500 3903.5324 6635.9975 5400.6853 1215.4266 -44.2539 -1327.1556 0.0000 36624.5636 7236.3089 59645.1049 300.8987 52408.7960 59707.1202 299.4876 PRESSURE: 343600 0 0 0 0 0 0 0 0 0 GPRESSURE: 343600 0 0 0 0 0 0 0 0 0 PRESSAVG: 343600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343600 0 0 0 0 0 0 0 0 0 ENERGY: 343600 3893.3253 6502.3966 5423.3740 1268.1199 -43.9312 -1270.2641 0.0000 36590.7657 7224.6005 59588.3868 300.4119 52363.7863 59649.1393 298.8985 PRESSURE: 343700 0 0 0 0 0 0 0 0 0 GPRESSURE: 343700 0 0 0 0 0 0 0 0 0 PRESSAVG: 343700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343700 0 0 0 0 0 0 0 0 0 ENERGY: 343700 3891.2389 6576.8138 5395.2507 1236.9014 -41.5221 -1297.7593 0.0000 36593.1086 7231.8348 59585.8668 300.7127 52354.0321 59647.1460 299.0435 PRESSURE: 343800 0 0 0 0 0 0 0 0 0 GPRESSURE: 343800 0 0 0 0 0 0 0 0 0 PRESSAVG: 343800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343800 0 0 0 0 0 0 0 0 0 ENERGY: 343800 3890.8488 6601.7398 5440.1250 1225.6382 -42.6659 -1403.2606 0.0000 36616.2121 7200.0589 59528.6965 299.3914 52328.6375 59590.2780 297.9991 PRESSURE: 343900 0 0 0 0 0 0 0 0 0 GPRESSURE: 343900 0 0 0 0 0 0 0 0 0 PRESSAVG: 343900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343900 0 0 0 0 0 0 0 0 0 ENERGY: 343900 3904.4637 6531.1443 5421.2845 1264.7936 -43.2875 -1269.9699 0.0000 36608.5534 7162.1591 59579.1412 297.8154 52416.9821 59638.7161 298.4975 PRESSURE: 344000 0 0 0 0 0 0 0 0 0 GPRESSURE: 344000 0 0 0 0 0 0 0 0 0 PRESSAVG: 344000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344000 0 0 0 0 0 0 0 0 0 TIMING: 344000 CPU: 7015.81, 0.0204419/step Wall: 7046.05, 0.0205731/step, 0.902931 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 344000 3871.3942 6599.1001 5455.6531 1192.3680 -45.7252 -1293.1282 0.0000 36668.1250 7188.6560 59636.4429 298.9172 52447.7869 59706.7044 298.5421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 344000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 344000 WRITING COORDINATES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 344100 0 0 0 0 0 0 0 0 0 GPRESSURE: 344100 0 0 0 0 0 0 0 0 0 PRESSAVG: 344100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344100 0 0 0 0 0 0 0 0 0 ENERGY: 344100 3846.8431 6573.7066 5441.9824 1241.3907 -44.0625 -1305.0449 0.0000 36660.4368 7217.4001 59632.6523 300.1125 52415.2522 59694.6899 299.0252 PRESSURE: 344200 0 0 0 0 0 0 0 0 0 GPRESSURE: 344200 0 0 0 0 0 0 0 0 0 PRESSAVG: 344200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344200 0 0 0 0 0 0 0 0 0 ENERGY: 344200 3934.4019 6613.7242 5414.8196 1209.9897 -44.4796 -1319.9150 0.0000 36635.2289 7173.5823 59617.3522 298.2904 52443.7699 59689.6255 298.6357 LDB: ============= START OF LOAD BALANCING ============== 7052.31 LDB: ============== END OF LOAD BALANCING =============== 7052.31 LDB: =============== DONE WITH MIGRATION ================ 7052.32 PRESSURE: 344300 0 0 0 0 0 0 0 0 0 GPRESSURE: 344300 0 0 0 0 0 0 0 0 0 PRESSAVG: 344300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344300 0 0 0 0 0 0 0 0 0 ENERGY: 344300 3854.6727 6588.9116 5410.0500 1212.1096 -45.2272 -1337.4551 0.0000 36624.4458 7190.1473 59497.6548 298.9792 52307.5075 59566.6674 298.5623 LDB: ============= START OF LOAD BALANCING ============== 7054.38 LDB: ============== END OF LOAD BALANCING =============== 7054.38 LDB: =============== DONE WITH MIGRATION ================ 7054.38 PRESSURE: 344400 0 0 0 0 0 0 0 0 0 GPRESSURE: 344400 0 0 0 0 0 0 0 0 0 PRESSAVG: 344400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344400 0 0 0 0 0 0 0 0 0 ENERGY: 344400 3878.0038 6579.9890 5417.7561 1206.3426 -43.3022 -1301.2920 0.0000 36624.2620 7130.3905 59492.1499 296.4944 52361.7594 59555.8635 296.1046 PRESSURE: 344500 0 0 0 0 0 0 0 0 0 GPRESSURE: 344500 0 0 0 0 0 0 0 0 0 PRESSAVG: 344500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344500 0 0 0 0 0 0 0 0 0 ENERGY: 344500 3895.9942 6530.6509 5422.2533 1264.2968 -43.1803 -1318.1398 0.0000 36630.7321 7085.4209 59468.0280 294.6245 52382.6071 59525.5031 295.9249 PRESSURE: 344600 0 0 0 0 0 0 0 0 0 GPRESSURE: 344600 0 0 0 0 0 0 0 0 0 PRESSAVG: 344600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344600 0 0 0 0 0 0 0 0 0 ENERGY: 344600 3862.9402 6536.7803 5445.4119 1283.2895 -43.7553 -1356.0768 0.0000 36626.3892 7160.5985 59515.5775 297.7505 52354.9790 59581.2287 297.3754 PRESSURE: 344700 0 0 0 0 0 0 0 0 0 GPRESSURE: 344700 0 0 0 0 0 0 0 0 0 PRESSAVG: 344700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344700 0 0 0 0 0 0 0 0 0 ENERGY: 344700 3888.5852 6538.0898 5449.1642 1232.7695 -42.6184 -1339.2176 0.0000 36625.6834 7185.6840 59538.1401 298.7936 52352.4561 59597.6775 298.4002 PRESSURE: 344800 0 0 0 0 0 0 0 0 0 GPRESSURE: 344800 0 0 0 0 0 0 0 0 0 PRESSAVG: 344800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344800 0 0 0 0 0 0 0 0 0 ENERGY: 344800 3921.3461 6560.8223 5381.2912 1234.1992 -42.4888 -1269.4139 0.0000 36609.0305 7252.8465 59647.6330 301.5864 52394.7864 59709.0847 298.7529 PRESSURE: 344900 0 0 0 0 0 0 0 0 0 GPRESSURE: 344900 0 0 0 0 0 0 0 0 0 PRESSAVG: 344900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344900 0 0 0 0 0 0 0 0 0 ENERGY: 344900 3865.8398 6713.2618 5372.0712 1214.1100 -43.3532 -1305.0726 0.0000 36604.3315 7222.8106 59643.9990 300.3374 52421.1884 59710.7855 300.0503 PRESSURE: 345000 0 0 0 0 0 0 0 0 0 GPRESSURE: 345000 0 0 0 0 0 0 0 0 0 PRESSAVG: 345000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345000 0 0 0 0 0 0 0 0 0 TIMING: 345000 CPU: 7036.23, 0.0204277/step Wall: 7066.58, 0.0205207/step, 0.894932 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 345000 3835.9181 6638.6053 5415.2612 1242.7884 -43.1179 -1229.0198 0.0000 36632.3379 7173.9921 59666.7654 298.3075 52492.7732 59725.2721 299.5607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 345100 0 0 0 0 0 0 0 0 0 GPRESSURE: 345100 0 0 0 0 0 0 0 0 0 PRESSAVG: 345100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345100 0 0 0 0 0 0 0 0 0 ENERGY: 345100 3917.3660 6641.5888 5362.2567 1262.4440 -45.2890 -1344.1154 0.0000 36634.1421 7199.4472 59627.8404 299.3659 52428.3932 59696.3810 298.7633 PRESSURE: 345200 0 0 0 0 0 0 0 0 0 GPRESSURE: 345200 0 0 0 0 0 0 0 0 0 PRESSAVG: 345200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345200 0 0 0 0 0 0 0 0 0 ENERGY: 345200 3941.2715 6716.3826 5375.6114 1237.3945 -44.5117 -1362.1436 0.0000 36629.7664 7169.2222 59662.9932 298.1091 52493.7710 59723.3255 299.9413 PRESSURE: 345300 0 0 0 0 0 0 0 0 0 GPRESSURE: 345300 0 0 0 0 0 0 0 0 0 PRESSAVG: 345300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345300 0 0 0 0 0 0 0 0 0 ENERGY: 345300 3926.8410 6621.1170 5429.3572 1251.7135 -43.2905 -1227.4131 0.0000 36595.0111 7189.0331 59742.3691 298.9329 52553.3360 59801.5419 300.5098 PRESSURE: 345400 0 0 0 0 0 0 0 0 0 GPRESSURE: 345400 0 0 0 0 0 0 0 0 0 PRESSAVG: 345400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345400 0 0 0 0 0 0 0 0 0 ENERGY: 345400 3930.2168 6679.7082 5410.2581 1231.6198 -44.1444 -1358.2345 0.0000 36614.8760 7224.7644 59689.0645 300.4187 52464.3001 59753.7924 300.4705 PRESSURE: 345500 0 0 0 0 0 0 0 0 0 GPRESSURE: 345500 0 0 0 0 0 0 0 0 0 PRESSAVG: 345500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345500 0 0 0 0 0 0 0 0 0 ENERGY: 345500 3910.6976 6658.1425 5394.8544 1230.3698 -44.9900 -1305.2872 0.0000 36622.6952 7119.8875 59586.3697 296.0577 52466.4822 59650.2827 300.3427 PRESSURE: 345600 0 0 0 0 0 0 0 0 0 GPRESSURE: 345600 0 0 0 0 0 0 0 0 0 PRESSAVG: 345600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345600 0 0 0 0 0 0 0 0 0 ENERGY: 345600 3908.9337 6584.8643 5468.6323 1236.1570 -46.0656 -1279.8334 0.0000 36607.3283 7045.5612 59525.5778 292.9671 52480.0166 59591.3455 298.2246 PRESSURE: 345700 0 0 0 0 0 0 0 0 0 GPRESSURE: 345700 0 0 0 0 0 0 0 0 0 PRESSAVG: 345700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345700 0 0 0 0 0 0 0 0 0 ENERGY: 345700 3825.5699 6580.1777 5416.2990 1258.5696 -43.4065 -1283.5615 0.0000 36615.8793 7230.7578 59600.2852 300.6679 52369.5274 59669.3021 298.0070 PRESSURE: 345800 0 0 0 0 0 0 0 0 0 GPRESSURE: 345800 0 0 0 0 0 0 0 0 0 PRESSAVG: 345800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345800 0 0 0 0 0 0 0 0 0 ENERGY: 345800 3953.4095 6581.7449 5440.1380 1208.1394 -42.6112 -1302.5233 0.0000 36599.1190 7233.1193 59670.5357 300.7661 52437.4164 59732.4389 299.9251 PRESSURE: 345900 0 0 0 0 0 0 0 0 0 GPRESSURE: 345900 0 0 0 0 0 0 0 0 0 PRESSAVG: 345900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345900 0 0 0 0 0 0 0 0 0 ENERGY: 345900 3970.2496 6611.8996 5397.0580 1211.4034 -42.9986 -1356.4098 0.0000 36624.5141 7207.0932 59622.8094 299.6839 52415.7162 59685.0879 300.4977 PRESSURE: 346000 0 0 0 0 0 0 0 0 0 GPRESSURE: 346000 0 0 0 0 0 0 0 0 0 PRESSAVG: 346000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346000 0 0 0 0 0 0 0 0 0 TIMING: 346000 CPU: 7056.67, 0.0204396/step Wall: 7087.09, 0.0205163/step, 0.88904 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 346000 3949.1838 6481.8148 5421.1669 1262.4180 -43.7577 -1251.6377 0.0000 36624.9306 7171.5112 59615.6299 298.2043 52444.1187 59674.3358 300.3376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 346000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 346000 WRITING COORDINATES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346100 0 0 0 0 0 0 0 0 0 GPRESSURE: 346100 0 0 0 0 0 0 0 0 0 PRESSAVG: 346100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346100 0 0 0 0 0 0 0 0 0 ENERGY: 346100 3943.7861 6693.4584 5411.0041 1218.1689 -45.2817 -1392.3608 0.0000 36638.6480 7166.7186 59634.1416 298.0050 52467.4230 59701.9967 299.1841 PRESSURE: 346200 0 0 0 0 0 0 0 0 0 GPRESSURE: 346200 0 0 0 0 0 0 0 0 0 PRESSAVG: 346200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346200 0 0 0 0 0 0 0 0 0 ENERGY: 346200 3948.5788 6433.2094 5433.3755 1237.0774 -43.6614 -1318.4677 0.0000 36634.3663 7211.6665 59536.1447 299.8740 52324.4783 59596.8974 298.8543 PRESSURE: 346300 0 0 0 0 0 0 0 0 0 GPRESSURE: 346300 0 0 0 0 0 0 0 0 0 PRESSAVG: 346300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346300 0 0 0 0 0 0 0 0 0 ENERGY: 346300 3874.1375 6622.1017 5438.9829 1234.9170 -45.3567 -1318.1705 0.0000 36631.6865 7101.8316 59540.1301 295.3069 52438.2984 59600.4340 297.1799 PRESSURE: 346400 0 0 0 0 0 0 0 0 0 GPRESSURE: 346400 0 0 0 0 0 0 0 0 0 PRESSAVG: 346400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346400 0 0 0 0 0 0 0 0 0 ENERGY: 346400 3915.4253 6602.4112 5442.7199 1262.1399 -43.0230 -1386.4265 0.0000 36638.1515 7199.8801 59631.2784 299.3839 52431.3983 59692.1625 299.1754 PRESSURE: 346500 0 0 0 0 0 0 0 0 0 GPRESSURE: 346500 0 0 0 0 0 0 0 0 0 PRESSAVG: 346500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346500 0 0 0 0 0 0 0 0 0 ENERGY: 346500 3957.1745 6598.8890 5415.2185 1219.5640 -43.9688 -1332.6531 0.0000 36608.3667 7231.9079 59654.4986 300.7157 52422.5908 59719.4372 299.2112 PRESSURE: 346600 0 0 0 0 0 0 0 0 0 GPRESSURE: 346600 0 0 0 0 0 0 0 0 0 PRESSAVG: 346600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346600 0 0 0 0 0 0 0 0 0 ENERGY: 346600 3850.6617 6520.9691 5440.6071 1238.2846 -43.1916 -1247.2277 0.0000 36611.1187 7228.1600 59599.3820 300.5599 52371.2220 59660.4532 300.6486 PRESSURE: 346700 0 0 0 0 0 0 0 0 0 GPRESSURE: 346700 0 0 0 0 0 0 0 0 0 PRESSAVG: 346700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346700 0 0 0 0 0 0 0 0 0 ENERGY: 346700 3874.2703 6522.2897 5473.4585 1229.6821 -43.6982 -1323.5285 0.0000 36634.5652 7202.2577 59569.2968 299.4828 52367.0391 59632.8404 297.4643 PRESSURE: 346800 0 0 0 0 0 0 0 0 0 GPRESSURE: 346800 0 0 0 0 0 0 0 0 0 PRESSAVG: 346800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346800 0 0 0 0 0 0 0 0 0 ENERGY: 346800 3811.6253 6598.2904 5460.0135 1243.0833 -43.3493 -1317.6020 0.0000 36641.7496 7130.8101 59524.6209 296.5119 52393.8108 59587.3557 297.3957 PRESSURE: 346900 0 0 0 0 0 0 0 0 0 GPRESSURE: 346900 0 0 0 0 0 0 0 0 0 PRESSAVG: 346900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346900 0 0 0 0 0 0 0 0 0 ENERGY: 346900 3862.2996 6553.0310 5407.0518 1248.5767 -41.6137 -1293.3377 0.0000 36625.7477 7218.1255 59579.8809 300.1426 52361.7554 59638.6460 297.4726 PRESSURE: 347000 0 0 0 0 0 0 0 0 0 GPRESSURE: 347000 0 0 0 0 0 0 0 0 0 PRESSAVG: 347000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347000 0 0 0 0 0 0 0 0 0 TIMING: 347000 CPU: 7077.12, 0.0204446/step Wall: 7107.61, 0.0205224/step, 0.883602 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 347000 3915.8293 6595.7028 5463.0703 1265.0806 -42.6259 -1357.1750 0.0000 36617.8870 7223.9169 59681.6860 300.3834 52457.7691 59747.7026 299.9358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 347000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 347000 WRITING COORDINATES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 347100 0 0 0 0 0 0 0 0 0 GPRESSURE: 347100 0 0 0 0 0 0 0 0 0 PRESSAVG: 347100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347100 0 0 0 0 0 0 0 0 0 ENERGY: 347100 3977.4448 6532.2379 5405.6157 1247.1547 -42.1296 -1321.3874 0.0000 36626.4931 7163.5454 59588.9746 297.8731 52425.4293 59653.6999 299.9486 PRESSURE: 347200 0 0 0 0 0 0 0 0 0 GPRESSURE: 347200 0 0 0 0 0 0 0 0 0 PRESSAVG: 347200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347200 0 0 0 0 0 0 0 0 0 ENERGY: 347200 3923.3854 6579.9827 5394.2154 1236.7843 -41.7803 -1327.0839 0.0000 36598.1398 7303.9421 59667.5855 303.7110 52363.6433 59731.3708 299.5990 PRESSURE: 347300 0 0 0 0 0 0 0 0 0 GPRESSURE: 347300 0 0 0 0 0 0 0 0 0 PRESSAVG: 347300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347300 0 0 0 0 0 0 0 0 0 ENERGY: 347300 3855.5926 6547.7282 5417.0929 1288.6158 -40.1539 -1250.6112 0.0000 36591.8184 7261.7282 59671.8110 301.9557 52410.0828 59739.1196 299.7182 PRESSURE: 347400 0 0 0 0 0 0 0 0 0 GPRESSURE: 347400 0 0 0 0 0 0 0 0 0 PRESSAVG: 347400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347400 0 0 0 0 0 0 0 0 0 ENERGY: 347400 3862.9687 6590.7581 5445.4142 1250.6795 -39.1705 -1295.3341 0.0000 36604.9495 7320.5640 59740.8295 304.4022 52420.2655 59806.7190 301.7304 PRESSURE: 347500 0 0 0 0 0 0 0 0 0 GPRESSURE: 347500 0 0 0 0 0 0 0 0 0 PRESSAVG: 347500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347500 0 0 0 0 0 0 0 0 0 ENERGY: 347500 3843.6886 6700.3246 5447.1679 1234.3857 -40.5753 -1304.4019 0.0000 36615.5878 7303.5549 59799.7323 303.6949 52496.1774 59860.8903 302.0826 PRESSURE: 347600 0 0 0 0 0 0 0 0 0 GPRESSURE: 347600 0 0 0 0 0 0 0 0 0 PRESSAVG: 347600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347600 0 0 0 0 0 0 0 0 0 ENERGY: 347600 3846.4391 6626.3917 5425.7168 1245.6623 -43.2866 -1257.3279 0.0000 36639.2108 7175.5924 59658.3986 298.3740 52482.8061 59719.2253 302.0966 PRESSURE: 347700 0 0 0 0 0 0 0 0 0 GPRESSURE: 347700 0 0 0 0 0 0 0 0 0 PRESSAVG: 347700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347700 0 0 0 0 0 0 0 0 0 ENERGY: 347700 3891.6071 6633.8809 5407.1329 1223.7780 -42.8160 -1303.4233 0.0000 36625.4703 7199.3190 59634.9488 299.3606 52435.6299 59697.1668 300.1902 PRESSURE: 347800 0 0 0 0 0 0 0 0 0 GPRESSURE: 347800 0 0 0 0 0 0 0 0 0 PRESSAVG: 347800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347800 0 0 0 0 0 0 0 0 0 ENERGY: 347800 3850.2672 6686.3397 5404.9986 1240.7197 -42.0513 -1376.0171 0.0000 36630.4908 7203.7276 59598.4752 299.5439 52394.7476 59656.0903 299.4815 PRESSURE: 347900 0 0 0 0 0 0 0 0 0 GPRESSURE: 347900 0 0 0 0 0 0 0 0 0 PRESSAVG: 347900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347900 0 0 0 0 0 0 0 0 0 ENERGY: 347900 3881.7144 6608.5957 5419.5563 1257.5142 -42.0061 -1380.0753 0.0000 36638.5318 7249.9739 59633.8048 301.4669 52383.8308 59705.4291 300.2580 PRESSURE: 348000 0 0 0 0 0 0 0 0 0 GPRESSURE: 348000 0 0 0 0 0 0 0 0 0 PRESSAVG: 348000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348000 0 0 0 0 0 0 0 0 0 TIMING: 348000 CPU: 7097.53, 0.0204088/step Wall: 7128.12, 0.0205087/step, 0.877318 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 348000 3738.8858 6732.0627 5435.4379 1211.1938 -42.1616 -1302.4617 0.0000 36595.7516 7165.0676 59533.7761 297.9364 52368.7085 59604.2627 298.5380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 348000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 348000 WRITING COORDINATES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 348100 0 0 0 0 0 0 0 0 0 GPRESSURE: 348100 0 0 0 0 0 0 0 0 0 PRESSAVG: 348100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348100 0 0 0 0 0 0 0 0 0 ENERGY: 348100 3915.9226 6634.2565 5430.3072 1235.5721 -43.9096 -1334.5608 0.0000 36590.7940 7179.9079 59608.2899 298.5535 52428.3820 59673.4409 298.5040 PRESSURE: 348200 0 0 0 0 0 0 0 0 0 GPRESSURE: 348200 0 0 0 0 0 0 0 0 0 PRESSAVG: 348200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348200 0 0 0 0 0 0 0 0 0 ENERGY: 348200 3962.2857 6534.7135 5427.0267 1246.7253 -42.0097 -1318.6002 0.0000 36602.9077 7216.9714 59630.0203 300.0946 52413.0489 59696.3511 299.2570 LDB: ============= START OF LOAD BALANCING ============== 7134.41 LDB: ============== END OF LOAD BALANCING =============== 7134.41 LDB: =============== DONE WITH MIGRATION ================ 7134.41 PRESSURE: 348300 0 0 0 0 0 0 0 0 0 GPRESSURE: 348300 0 0 0 0 0 0 0 0 0 PRESSAVG: 348300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348300 0 0 0 0 0 0 0 0 0 ENERGY: 348300 3899.6155 6549.4630 5440.3043 1234.9755 -42.0768 -1329.6859 0.0000 36615.6142 7208.1650 59576.3748 299.7284 52368.2098 59645.3518 299.4299 LDB: ============= START OF LOAD BALANCING ============== 7136.48 LDB: ============== END OF LOAD BALANCING =============== 7136.48 LDB: =============== DONE WITH MIGRATION ================ 7136.48 PRESSURE: 348400 0 0 0 0 0 0 0 0 0 GPRESSURE: 348400 0 0 0 0 0 0 0 0 0 PRESSAVG: 348400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348400 0 0 0 0 0 0 0 0 0 ENERGY: 348400 3876.0323 6657.7084 5422.6938 1191.2844 -43.8508 -1322.1449 0.0000 36599.9125 7151.3100 59532.9457 297.3643 52381.6356 59596.1497 298.6637 PRESSURE: 348500 0 0 0 0 0 0 0 0 0 GPRESSURE: 348500 0 0 0 0 0 0 0 0 0 PRESSAVG: 348500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348500 0 0 0 0 0 0 0 0 0 ENERGY: 348500 3894.7734 6554.5972 5432.7249 1250.2801 -42.3384 -1339.8635 0.0000 36635.8061 7200.6906 59586.6703 299.4176 52385.9797 59650.2154 297.9141 PRESSURE: 348600 0 0 0 0 0 0 0 0 0 GPRESSURE: 348600 0 0 0 0 0 0 0 0 0 PRESSAVG: 348600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348600 0 0 0 0 0 0 0 0 0 ENERGY: 348600 3900.0064 6550.0797 5458.4623 1247.9113 -44.8056 -1347.1140 0.0000 36632.3142 7216.8905 59613.7449 300.0913 52396.8543 59679.4371 298.3234 PRESSURE: 348700 0 0 0 0 0 0 0 0 0 GPRESSURE: 348700 0 0 0 0 0 0 0 0 0 PRESSAVG: 348700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348700 0 0 0 0 0 0 0 0 0 ENERGY: 348700 3914.8096 6698.5047 5403.0105 1211.1769 -44.0504 -1270.3963 0.0000 36601.6755 7095.7340 59610.4644 295.0534 52514.7304 59673.6265 299.6245 PRESSURE: 348800 0 0 0 0 0 0 0 0 0 GPRESSURE: 348800 0 0 0 0 0 0 0 0 0 PRESSAVG: 348800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348800 0 0 0 0 0 0 0 0 0 ENERGY: 348800 3984.8193 6548.7237 5413.1005 1280.9426 -41.6932 -1372.6584 0.0000 36600.3751 7126.8642 59540.4739 296.3478 52413.6096 59604.9837 298.8538 PRESSURE: 348900 0 0 0 0 0 0 0 0 0 GPRESSURE: 348900 0 0 0 0 0 0 0 0 0 PRESSAVG: 348900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348900 0 0 0 0 0 0 0 0 0 ENERGY: 348900 3875.5998 6594.5511 5431.5685 1232.7014 -41.5804 -1258.1602 0.0000 36595.2719 7178.0501 59608.0023 298.4762 52429.9522 59668.4616 297.8670 PRESSURE: 349000 0 0 0 0 0 0 0 0 0 GPRESSURE: 349000 0 0 0 0 0 0 0 0 0 PRESSAVG: 349000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349000 0 0 0 0 0 0 0 0 0 TIMING: 349000 CPU: 7117.99, 0.0204611/step Wall: 7148.66, 0.0205375/step, 0.872842 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 349000 3892.7999 6645.8444 5479.3661 1198.8529 -41.8167 -1278.0994 0.0000 36624.2276 7163.3500 59684.5249 297.8650 52521.1748 59744.4353 299.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 349000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 349000 WRITING COORDINATES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 349100 0 0 0 0 0 0 0 0 0 GPRESSURE: 349100 0 0 0 0 0 0 0 0 0 PRESSAVG: 349100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349100 0 0 0 0 0 0 0 0 0 ENERGY: 349100 3921.4428 6735.0054 5420.2227 1219.5712 -42.2299 -1336.4076 0.0000 36600.2869 7208.6053 59726.4968 299.7468 52517.8915 59792.7674 300.9955 PRESSURE: 349200 0 0 0 0 0 0 0 0 0 GPRESSURE: 349200 0 0 0 0 0 0 0 0 0 PRESSAVG: 349200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349200 0 0 0 0 0 0 0 0 0 ENERGY: 349200 3904.6254 6678.3673 5420.9320 1194.5436 -43.2865 -1323.4972 0.0000 36616.8811 7235.6172 59684.1828 300.8700 52448.5656 59752.3262 299.8404 PRESSURE: 349300 0 0 0 0 0 0 0 0 0 GPRESSURE: 349300 0 0 0 0 0 0 0 0 0 PRESSAVG: 349300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349300 0 0 0 0 0 0 0 0 0 ENERGY: 349300 3957.1100 6527.6959 5437.7317 1243.1816 -43.6821 -1353.3712 0.0000 36606.5395 7283.1852 59658.3907 302.8479 52375.2054 59726.1295 300.2956 PRESSURE: 349400 0 0 0 0 0 0 0 0 0 GPRESSURE: 349400 0 0 0 0 0 0 0 0 0 PRESSAVG: 349400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349400 0 0 0 0 0 0 0 0 0 ENERGY: 349400 3946.5302 6648.7718 5424.2999 1241.0743 -40.9910 -1355.7564 0.0000 36601.4230 7293.2093 59758.5612 303.2647 52465.3519 59823.4695 301.6203 PRESSURE: 349500 0 0 0 0 0 0 0 0 0 GPRESSURE: 349500 0 0 0 0 0 0 0 0 0 PRESSAVG: 349500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349500 0 0 0 0 0 0 0 0 0 ENERGY: 349500 3974.2445 6658.7890 5403.3244 1246.7538 -40.5098 -1358.4327 0.0000 36616.0033 7170.2574 59670.4298 298.1522 52500.1725 59731.4826 301.1506 PRESSURE: 349600 0 0 0 0 0 0 0 0 0 GPRESSURE: 349600 0 0 0 0 0 0 0 0 0 PRESSAVG: 349600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349600 0 0 0 0 0 0 0 0 0 ENERGY: 349600 3896.8413 6709.3445 5438.1331 1232.6280 -43.9825 -1290.7378 0.0000 36595.2474 7243.0999 59780.5739 301.1811 52537.4740 59843.4129 300.8923 PRESSURE: 349700 0 0 0 0 0 0 0 0 0 GPRESSURE: 349700 0 0 0 0 0 0 0 0 0 PRESSAVG: 349700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349700 0 0 0 0 0 0 0 0 0 ENERGY: 349700 4016.7651 6572.2163 5446.4922 1210.2792 -42.3378 -1349.6089 0.0000 36595.4050 7330.2663 59779.4775 304.8056 52449.2112 59838.4565 302.7977 PRESSURE: 349800 0 0 0 0 0 0 0 0 0 GPRESSURE: 349800 0 0 0 0 0 0 0 0 0 PRESSAVG: 349800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349800 0 0 0 0 0 0 0 0 0 ENERGY: 349800 3936.3792 6673.5506 5442.5027 1210.1958 -43.4964 -1338.3327 0.0000 36583.6797 7217.9795 59682.4585 300.1365 52464.4790 59753.8234 301.4576 PRESSURE: 349900 0 0 0 0 0 0 0 0 0 GPRESSURE: 349900 0 0 0 0 0 0 0 0 0 PRESSAVG: 349900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349900 0 0 0 0 0 0 0 0 0 ENERGY: 349900 3899.5524 6529.8268 5382.8986 1267.2324 -43.5052 -1249.5959 0.0000 36619.4273 7256.3862 59662.2225 301.7336 52405.8363 59729.0207 299.7130 PRESSURE: 350000 0 0 0 0 0 0 0 0 0 GPRESSURE: 350000 0 0 0 0 0 0 0 0 0 PRESSAVG: 350000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350000 0 0 0 0 0 0 0 0 0 TIMING: 350000 CPU: 7138.51, 0.0205211/step Wall: 7169.26, 0.0205949/step, 0.869563 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350000 3916.5325 6602.5336 5399.3607 1244.0479 -42.7119 -1272.6604 0.0000 36622.8370 7193.2473 59663.1867 299.1081 52469.9393 59722.6639 300.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350100 0 0 0 0 0 0 0 0 0 GPRESSURE: 350100 0 0 0 0 0 0 0 0 0 PRESSAVG: 350100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350100 0 0 0 0 0 0 0 0 0 ENERGY: 350100 3895.0295 6637.9855 5397.8898 1246.7138 -42.2616 -1330.6791 0.0000 36612.4951 7335.7445 59752.9175 305.0334 52417.1730 59814.8092 300.4920 PRESSURE: 350200 0 0 0 0 0 0 0 0 0 GPRESSURE: 350200 0 0 0 0 0 0 0 0 0 PRESSAVG: 350200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350200 0 0 0 0 0 0 0 0 0 ENERGY: 350200 4034.9493 6577.4935 5398.4745 1216.8335 -42.5395 -1247.3319 0.0000 36595.5952 7214.3184 59747.7931 299.9843 52533.4746 59802.9650 302.6671 PRESSURE: 350300 0 0 0 0 0 0 0 0 0 GPRESSURE: 350300 0 0 0 0 0 0 0 0 0 PRESSAVG: 350300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350300 0 0 0 0 0 0 0 0 0 ENERGY: 350300 3955.7717 6688.3944 5414.3077 1168.0968 -45.3415 -1317.4474 0.0000 36599.1275 7191.5222 59654.4313 299.0364 52462.9092 59715.1682 300.5367 PRESSURE: 350400 0 0 0 0 0 0 0 0 0 GPRESSURE: 350400 0 0 0 0 0 0 0 0 0 PRESSAVG: 350400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350400 0 0 0 0 0 0 0 0 0 ENERGY: 350400 3862.9955 6583.1551 5369.8765 1198.4078 -44.0924 -1198.6894 0.0000 36617.2801 7183.3110 59572.2443 298.6950 52388.9332 59631.7761 299.0876 PRESSURE: 350500 0 0 0 0 0 0 0 0 0 GPRESSURE: 350500 0 0 0 0 0 0 0 0 0 PRESSAVG: 350500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350500 0 0 0 0 0 0 0 0 0 ENERGY: 350500 3877.1204 6557.0493 5372.2680 1226.7297 -43.3884 -1175.3008 0.0000 36606.1200 7222.4807 59643.0790 300.3237 52420.5983 59705.0835 299.4585 PRESSURE: 350600 0 0 0 0 0 0 0 0 0 GPRESSURE: 350600 0 0 0 0 0 0 0 0 0 PRESSAVG: 350600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350600 0 0 0 0 0 0 0 0 0 ENERGY: 350600 3964.1604 6604.1583 5402.8341 1231.8560 -42.6084 -1282.4797 0.0000 36594.9131 7190.4071 59663.2410 298.9900 52472.8338 59727.3875 300.4385 PRESSURE: 350700 0 0 0 0 0 0 0 0 0 GPRESSURE: 350700 0 0 0 0 0 0 0 0 0 PRESSAVG: 350700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350700 0 0 0 0 0 0 0 0 0 ENERGY: 350700 3900.7363 6690.4468 5408.0218 1191.3751 -42.2357 -1329.4054 0.0000 36577.8179 7186.3297 59583.0865 298.8205 52396.7568 59645.0476 299.0044 PRESSURE: 350800 0 0 0 0 0 0 0 0 0 GPRESSURE: 350800 0 0 0 0 0 0 0 0 0 PRESSAVG: 350800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350800 0 0 0 0 0 0 0 0 0 ENERGY: 350800 3926.6371 6622.9982 5386.7573 1245.3314 -45.6983 -1283.2143 0.0000 36608.2777 7101.3624 59562.4514 295.2874 52461.0890 59617.3765 298.0473 PRESSURE: 350900 0 0 0 0 0 0 0 0 0 GPRESSURE: 350900 0 0 0 0 0 0 0 0 0 PRESSAVG: 350900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350900 0 0 0 0 0 0 0 0 0 ENERGY: 350900 3861.8078 6506.7348 5438.5323 1225.8175 -46.8324 -1264.6561 0.0000 36631.8873 7100.0194 59453.3107 295.2316 52353.2913 59515.9947 296.3518 PRESSURE: 351000 0 0 0 0 0 0 0 0 0 GPRESSURE: 351000 0 0 0 0 0 0 0 0 0 PRESSAVG: 351000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351000 0 0 0 0 0 0 0 0 0 TIMING: 351000 CPU: 7158.96, 0.0204515/step Wall: 7189.79, 0.0205359/step, 0.861368 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 351000 3967.4964 6599.4380 5360.2593 1263.0169 -45.7622 -1363.2659 0.0000 36652.6959 7084.9537 59518.8321 294.6051 52433.8784 59582.0162 296.5252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 351000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 351000 WRITING COORDINATES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351100 0 0 0 0 0 0 0 0 0 GPRESSURE: 351100 0 0 0 0 0 0 0 0 0 PRESSAVG: 351100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351100 0 0 0 0 0 0 0 0 0 ENERGY: 351100 3884.5549 6673.2024 5349.3437 1209.9852 -43.9319 -1298.4024 0.0000 36625.5663 7063.9721 59464.2905 293.7326 52400.3184 59529.1285 297.0494 PRESSURE: 351200 0 0 0 0 0 0 0 0 0 GPRESSURE: 351200 0 0 0 0 0 0 0 0 0 PRESSAVG: 351200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351200 0 0 0 0 0 0 0 0 0 ENERGY: 351200 3970.0115 6540.3670 5418.9413 1206.3444 -43.2435 -1298.7847 0.0000 36605.0229 7137.3957 59536.0548 296.7857 52398.6590 59602.4151 295.6753 PRESSURE: 351300 0 0 0 0 0 0 0 0 0 GPRESSURE: 351300 0 0 0 0 0 0 0 0 0 PRESSAVG: 351300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351300 0 0 0 0 0 0 0 0 0 ENERGY: 351300 3932.5500 6620.6597 5446.0679 1221.2173 -42.8766 -1302.8403 0.0000 36611.3354 7089.3542 59575.4677 294.7881 52486.1136 59637.2897 297.1017 PRESSURE: 351400 0 0 0 0 0 0 0 0 0 GPRESSURE: 351400 0 0 0 0 0 0 0 0 0 PRESSAVG: 351400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351400 0 0 0 0 0 0 0 0 0 ENERGY: 351400 3974.0480 6581.6747 5416.9342 1209.4367 -42.8998 -1360.2224 0.0000 36608.0528 7167.1197 59554.1438 298.0217 52387.0241 59614.1820 297.8958 PRESSURE: 351500 0 0 0 0 0 0 0 0 0 GPRESSURE: 351500 0 0 0 0 0 0 0 0 0 PRESSAVG: 351500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351500 0 0 0 0 0 0 0 0 0 ENERGY: 351500 3896.1796 6649.4328 5398.5155 1255.1130 -43.6029 -1283.9424 0.0000 36630.7468 7080.8728 59583.3153 294.4354 52502.4424 59644.8702 297.1191 PRESSURE: 351600 0 0 0 0 0 0 0 0 0 GPRESSURE: 351600 0 0 0 0 0 0 0 0 0 PRESSAVG: 351600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351600 0 0 0 0 0 0 0 0 0 ENERGY: 351600 3927.7727 6622.4510 5415.8995 1217.1927 -42.0943 -1300.9486 0.0000 36657.4419 7127.9961 59625.7109 296.3949 52497.7148 59689.5145 298.4904 PRESSURE: 351700 0 0 0 0 0 0 0 0 0 GPRESSURE: 351700 0 0 0 0 0 0 0 0 0 PRESSAVG: 351700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351700 0 0 0 0 0 0 0 0 0 ENERGY: 351700 3971.5899 6555.5234 5385.1664 1245.8488 -41.3766 -1304.4824 0.0000 36611.7596 7260.8994 59684.9286 301.9212 52424.0292 59748.9100 299.9393 PRESSURE: 351800 0 0 0 0 0 0 0 0 0 GPRESSURE: 351800 0 0 0 0 0 0 0 0 0 PRESSAVG: 351800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351800 0 0 0 0 0 0 0 0 0 ENERGY: 351800 3924.9903 6566.0600 5431.4784 1215.5090 -43.1850 -1325.7662 0.0000 36622.4181 7259.7803 59651.2848 301.8747 52391.5045 59718.0083 301.2144 PRESSURE: 351900 0 0 0 0 0 0 0 0 0 GPRESSURE: 351900 0 0 0 0 0 0 0 0 0 PRESSAVG: 351900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351900 0 0 0 0 0 0 0 0 0 ENERGY: 351900 3912.1728 6611.9637 5393.5305 1212.1301 -44.6272 -1309.8269 0.0000 36640.9675 7270.3666 59686.6771 302.3149 52416.3105 59744.9582 300.7383 PRESSURE: 352000 0 0 0 0 0 0 0 0 0 GPRESSURE: 352000 0 0 0 0 0 0 0 0 0 PRESSAVG: 352000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352000 0 0 0 0 0 0 0 0 0 TIMING: 352000 CPU: 7179.32, 0.0203539/step Wall: 7210.23, 0.0204434/step, 0.851808 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 352000 3939.5898 6578.5212 5430.2448 1214.8534 -43.1209 -1238.7098 0.0000 36601.6433 7130.0967 59613.1185 296.4822 52483.0218 59676.7818 298.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 352000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 352000 WRITING COORDINATES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 352100 0 0 0 0 0 0 0 0 0 GPRESSURE: 352100 0 0 0 0 0 0 0 0 0 PRESSAVG: 352100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352100 0 0 0 0 0 0 0 0 0 ENERGY: 352100 3839.6529 6654.8139 5405.4431 1252.7974 -44.3456 -1335.7496 0.0000 36601.7377 7149.6330 59523.9828 297.2946 52374.3498 59589.1079 298.4202 PRESSURE: 352200 0 0 0 0 0 0 0 0 0 GPRESSURE: 352200 0 0 0 0 0 0 0 0 0 PRESSAVG: 352200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352200 0 0 0 0 0 0 0 0 0 ENERGY: 352200 3838.5791 6592.9940 5386.9406 1221.0382 -43.2478 -1297.1148 0.0000 36623.3260 7213.1412 59535.6565 299.9354 52322.5153 59594.7852 298.4449 LDB: ============= START OF LOAD BALANCING ============== 7216.5 LDB: ============== END OF LOAD BALANCING =============== 7216.5 LDB: =============== DONE WITH MIGRATION ================ 7216.5 PRESSURE: 352300 0 0 0 0 0 0 0 0 0 GPRESSURE: 352300 0 0 0 0 0 0 0 0 0 PRESSAVG: 352300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352300 0 0 0 0 0 0 0 0 0 ENERGY: 352300 3932.0296 6561.1538 5443.0097 1232.8576 -43.6032 -1297.7050 0.0000 36611.6149 7234.5462 59673.9037 300.8254 52439.3575 59737.8723 299.8631 LDB: ============= START OF LOAD BALANCING ============== 7218.56 LDB: ============== END OF LOAD BALANCING =============== 7218.56 LDB: =============== DONE WITH MIGRATION ================ 7218.56 PRESSURE: 352400 0 0 0 0 0 0 0 0 0 GPRESSURE: 352400 0 0 0 0 0 0 0 0 0 PRESSAVG: 352400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352400 0 0 0 0 0 0 0 0 0 ENERGY: 352400 3961.7700 6609.3800 5418.3704 1241.8700 -42.9441 -1356.2877 0.0000 36613.0181 7262.7605 59707.9372 301.9986 52445.1767 59770.6003 301.3948 PRESSURE: 352500 0 0 0 0 0 0 0 0 0 GPRESSURE: 352500 0 0 0 0 0 0 0 0 0 PRESSAVG: 352500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352500 0 0 0 0 0 0 0 0 0 ENERGY: 352500 3885.4448 6742.5365 5422.4228 1247.3566 -44.5557 -1335.8353 0.0000 36605.8474 7226.7115 59749.9286 300.4996 52523.2171 59817.6496 300.9009 PRESSURE: 352600 0 0 0 0 0 0 0 0 0 GPRESSURE: 352600 0 0 0 0 0 0 0 0 0 PRESSAVG: 352600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352600 0 0 0 0 0 0 0 0 0 ENERGY: 352600 3857.2004 6612.4750 5380.2838 1281.9895 -43.7870 -1335.7964 0.0000 36628.2296 7247.1231 59627.7180 301.3484 52380.5950 59692.0255 300.5994 PRESSURE: 352700 0 0 0 0 0 0 0 0 0 GPRESSURE: 352700 0 0 0 0 0 0 0 0 0 PRESSAVG: 352700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352700 0 0 0 0 0 0 0 0 0 ENERGY: 352700 3898.7054 6601.9481 5376.0440 1216.7830 -43.6733 -1247.4684 0.0000 36607.4178 7188.1830 59597.9397 298.8976 52409.7567 59660.0117 298.9848 PRESSURE: 352800 0 0 0 0 0 0 0 0 0 GPRESSURE: 352800 0 0 0 0 0 0 0 0 0 PRESSAVG: 352800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352800 0 0 0 0 0 0 0 0 0 ENERGY: 352800 3876.8426 6624.1427 5394.8310 1249.8362 -42.2362 -1311.5009 0.0000 36601.5912 7197.0729 59590.5795 299.2672 52393.5066 59658.2955 300.0445 PRESSURE: 352900 0 0 0 0 0 0 0 0 0 GPRESSURE: 352900 0 0 0 0 0 0 0 0 0 PRESSAVG: 352900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352900 0 0 0 0 0 0 0 0 0 ENERGY: 352900 3945.2288 6645.5806 5429.6437 1181.4360 -42.6574 -1345.8189 0.0000 36621.8769 7160.1443 59595.4341 297.7317 52435.2897 59654.5445 300.1852 PRESSURE: 353000 0 0 0 0 0 0 0 0 0 GPRESSURE: 353000 0 0 0 0 0 0 0 0 0 PRESSAVG: 353000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353000 0 0 0 0 0 0 0 0 0 TIMING: 353000 CPU: 7199.73, 0.0204117/step Wall: 7230.72, 0.0204884/step, 0.847991 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 353000 3978.9812 6615.9327 5373.4278 1253.5497 -41.8320 -1396.7085 0.0000 36612.8791 7122.2129 59518.4430 296.1544 52396.2301 59585.0645 296.9254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 353000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 353000 WRITING COORDINATES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 353100 0 0 0 0 0 0 0 0 0 GPRESSURE: 353100 0 0 0 0 0 0 0 0 0 PRESSAVG: 353100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353100 0 0 0 0 0 0 0 0 0 ENERGY: 353100 3933.7620 6566.1621 5426.0322 1253.3666 -41.3847 -1344.6982 0.0000 36618.5629 7067.7706 59479.5733 293.8906 52411.8028 59544.0065 297.5010 PRESSURE: 353200 0 0 0 0 0 0 0 0 0 GPRESSURE: 353200 0 0 0 0 0 0 0 0 0 PRESSAVG: 353200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353200 0 0 0 0 0 0 0 0 0 ENERGY: 353200 3798.8450 6517.1880 5443.8448 1247.6656 -42.2248 -1279.3809 0.0000 36625.1451 7103.1390 59414.2218 295.3613 52311.0828 59471.2303 296.2882 PRESSURE: 353300 0 0 0 0 0 0 0 0 0 GPRESSURE: 353300 0 0 0 0 0 0 0 0 0 PRESSAVG: 353300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353300 0 0 0 0 0 0 0 0 0 ENERGY: 353300 3922.6689 6584.2930 5379.0316 1222.8499 -41.9104 -1362.6636 0.0000 36626.5940 7015.0668 59345.9302 291.6991 52330.8634 59411.5603 295.1494 PRESSURE: 353400 0 0 0 0 0 0 0 0 0 GPRESSURE: 353400 0 0 0 0 0 0 0 0 0 PRESSAVG: 353400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353400 0 0 0 0 0 0 0 0 0 ENERGY: 353400 3923.7955 6578.3624 5397.2909 1200.3413 -42.1715 -1376.2651 0.0000 36611.7583 7120.5840 59413.6958 296.0867 52293.1118 59476.1568 294.9125 PRESSURE: 353500 0 0 0 0 0 0 0 0 0 GPRESSURE: 353500 0 0 0 0 0 0 0 0 0 PRESSAVG: 353500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353500 0 0 0 0 0 0 0 0 0 ENERGY: 353500 3915.9261 6506.5119 5394.1817 1220.2172 -42.2466 -1216.7085 0.0000 36591.8453 7072.4565 59442.1836 294.0854 52369.7271 59501.5286 296.3390 PRESSURE: 353600 0 0 0 0 0 0 0 0 0 GPRESSURE: 353600 0 0 0 0 0 0 0 0 0 PRESSAVG: 353600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353600 0 0 0 0 0 0 0 0 0 ENERGY: 353600 3818.2686 6491.0902 5379.1179 1212.0726 -41.1826 -1233.1837 0.0000 36627.9753 7111.0616 59365.2199 295.6907 52254.1583 59430.3871 294.7546 PRESSURE: 353700 0 0 0 0 0 0 0 0 0 GPRESSURE: 353700 0 0 0 0 0 0 0 0 0 PRESSAVG: 353700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353700 0 0 0 0 0 0 0 0 0 ENERGY: 353700 3875.4308 6590.3852 5338.4560 1244.5933 -43.0381 -1340.7345 0.0000 36631.4420 6991.2450 59287.7798 290.7085 52296.5348 59349.2859 293.3397 PRESSURE: 353800 0 0 0 0 0 0 0 0 0 GPRESSURE: 353800 0 0 0 0 0 0 0 0 0 PRESSAVG: 353800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353800 0 0 0 0 0 0 0 0 0 ENERGY: 353800 3819.7355 6614.4976 5402.1361 1230.7820 -43.7568 -1334.7973 0.0000 36606.8361 7142.4925 59437.9256 296.9977 52295.4331 59493.8091 295.4063 PRESSURE: 353900 0 0 0 0 0 0 0 0 0 GPRESSURE: 353900 0 0 0 0 0 0 0 0 0 PRESSAVG: 353900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353900 0 0 0 0 0 0 0 0 0 ENERGY: 353900 3841.8413 6691.0074 5394.6823 1185.3980 -43.6119 -1354.9247 0.0000 36623.6780 7090.4920 59428.5623 294.8354 52338.0703 59494.0242 295.8053 PRESSURE: 354000 0 0 0 0 0 0 0 0 0 GPRESSURE: 354000 0 0 0 0 0 0 0 0 0 PRESSAVG: 354000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354000 0 0 0 0 0 0 0 0 0 TIMING: 354000 CPU: 7220.17, 0.0204391/step Wall: 7251.24, 0.0205162/step, 0.843445 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 354000 3801.5335 6674.7902 5384.4644 1228.9962 -41.4052 -1332.0408 0.0000 36616.2953 7109.6505 59442.2842 295.6320 52332.6337 59505.6987 295.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 354000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 354000 WRITING COORDINATES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 354100 0 0 0 0 0 0 0 0 0 GPRESSURE: 354100 0 0 0 0 0 0 0 0 0 PRESSAVG: 354100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354100 0 0 0 0 0 0 0 0 0 ENERGY: 354100 3905.5194 6519.6792 5393.0289 1214.5623 -41.7986 -1323.9773 0.0000 36622.0580 7169.2203 59458.2922 298.1091 52289.0719 59518.9893 297.0907 PRESSURE: 354200 0 0 0 0 0 0 0 0 0 GPRESSURE: 354200 0 0 0 0 0 0 0 0 0 PRESSAVG: 354200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354200 0 0 0 0 0 0 0 0 0 ENERGY: 354200 3853.6073 6528.7480 5442.9644 1263.1666 -42.8062 -1353.4378 0.0000 36626.3684 7129.4882 59448.0989 296.4569 52318.6106 59507.1183 296.6221 PRESSURE: 354300 0 0 0 0 0 0 0 0 0 GPRESSURE: 354300 0 0 0 0 0 0 0 0 0 PRESSAVG: 354300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354300 0 0 0 0 0 0 0 0 0 ENERGY: 354300 3798.2596 6593.0291 5389.0159 1232.5847 -42.5410 -1248.7070 0.0000 36591.0187 7168.2082 59480.8681 298.0670 52312.6599 59538.4195 294.6156 PRESSURE: 354400 0 0 0 0 0 0 0 0 0 GPRESSURE: 354400 0 0 0 0 0 0 0 0 0 PRESSAVG: 354400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354400 0 0 0 0 0 0 0 0 0 ENERGY: 354400 3927.5568 6625.3462 5415.0195 1256.3229 -40.3778 -1314.4659 0.0000 36620.5244 7010.6666 59500.5927 291.5161 52489.9261 59561.1265 296.7373 PRESSURE: 354500 0 0 0 0 0 0 0 0 0 GPRESSURE: 354500 0 0 0 0 0 0 0 0 0 PRESSAVG: 354500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354500 0 0 0 0 0 0 0 0 0 ENERGY: 354500 3800.8087 6711.4548 5394.9736 1185.2215 -41.1224 -1280.6288 0.0000 36616.6575 7127.3946 59514.7595 296.3699 52387.3649 59574.8977 297.1639 PRESSURE: 354600 0 0 0 0 0 0 0 0 0 GPRESSURE: 354600 0 0 0 0 0 0 0 0 0 PRESSAVG: 354600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354600 0 0 0 0 0 0 0 0 0 ENERGY: 354600 3821.7163 6593.7357 5481.2268 1283.2608 -43.5495 -1336.4117 0.0000 36601.9694 7131.7093 59533.6571 296.5493 52401.9478 59597.2605 297.6502 PRESSURE: 354700 0 0 0 0 0 0 0 0 0 GPRESSURE: 354700 0 0 0 0 0 0 0 0 0 PRESSAVG: 354700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354700 0 0 0 0 0 0 0 0 0 ENERGY: 354700 3898.4377 6667.9291 5412.4512 1198.9128 -42.6978 -1350.1133 0.0000 36608.1966 7127.2756 59520.3919 296.3649 52393.1163 59583.6364 297.5911 PRESSURE: 354800 0 0 0 0 0 0 0 0 0 GPRESSURE: 354800 0 0 0 0 0 0 0 0 0 PRESSAVG: 354800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354800 0 0 0 0 0 0 0 0 0 ENERGY: 354800 3878.0048 6569.0263 5398.7886 1240.6666 -42.2365 -1312.7992 0.0000 36615.2453 7174.5870 59521.2829 298.3322 52346.6959 59589.8924 295.9690 PRESSURE: 354900 0 0 0 0 0 0 0 0 0 GPRESSURE: 354900 0 0 0 0 0 0 0 0 0 PRESSAVG: 354900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354900 0 0 0 0 0 0 0 0 0 ENERGY: 354900 3849.9890 6586.2527 5427.0556 1255.6087 -43.1941 -1327.8515 0.0000 36627.0325 7206.7175 59581.6104 299.6683 52374.8929 59641.8780 297.3573 PRESSURE: 355000 0 0 0 0 0 0 0 0 0 GPRESSURE: 355000 0 0 0 0 0 0 0 0 0 PRESSAVG: 355000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355000 0 0 0 0 0 0 0 0 0 TIMING: 355000 CPU: 7240.64, 0.0204721/step Wall: 7271.85, 0.0206154/step, 0.841797 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 355000 3835.4305 6599.1234 5396.6850 1284.5403 -42.5308 -1267.6941 0.0000 36602.6464 7160.5691 59568.7696 297.7493 52408.2005 59630.8408 298.2155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 355100 0 0 0 0 0 0 0 0 0 GPRESSURE: 355100 0 0 0 0 0 0 0 0 0 PRESSAVG: 355100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355100 0 0 0 0 0 0 0 0 0 ENERGY: 355100 3845.3652 6577.3729 5374.4963 1229.9384 -43.0306 -1201.9288 0.0000 36590.2794 7326.8816 59699.3744 304.6649 52372.4928 59765.8727 300.2765 PRESSURE: 355200 0 0 0 0 0 0 0 0 0 GPRESSURE: 355200 0 0 0 0 0 0 0 0 0 PRESSAVG: 355200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355200 0 0 0 0 0 0 0 0 0 ENERGY: 355200 3973.5868 6693.6220 5333.1756 1200.7977 -44.6384 -1280.1806 0.0000 36610.4551 7176.0605 59662.8788 298.3935 52486.8182 59728.5838 299.2140 PRESSURE: 355300 0 0 0 0 0 0 0 0 0 GPRESSURE: 355300 0 0 0 0 0 0 0 0 0 PRESSAVG: 355300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355300 0 0 0 0 0 0 0 0 0 ENERGY: 355300 3938.9242 6642.9238 5431.8862 1211.3324 -44.8777 -1304.0128 0.0000 36601.0177 7188.7764 59665.9702 298.9222 52477.1938 59729.0381 300.5655 PRESSURE: 355400 0 0 0 0 0 0 0 0 0 GPRESSURE: 355400 0 0 0 0 0 0 0 0 0 PRESSAVG: 355400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355400 0 0 0 0 0 0 0 0 0 ENERGY: 355400 3952.2017 6681.7986 5410.3528 1211.9433 -43.0462 -1384.6748 0.0000 36620.0185 7258.5449 59707.1389 301.8233 52448.5939 59776.3290 300.1680 PRESSURE: 355500 0 0 0 0 0 0 0 0 0 GPRESSURE: 355500 0 0 0 0 0 0 0 0 0 PRESSAVG: 355500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355500 0 0 0 0 0 0 0 0 0 ENERGY: 355500 3934.3857 6652.6531 5433.5720 1233.0682 -44.1247 -1243.9918 0.0000 36618.7970 7224.1206 59808.4801 300.3919 52584.3596 59862.8263 301.7713 PRESSURE: 355600 0 0 0 0 0 0 0 0 0 GPRESSURE: 355600 0 0 0 0 0 0 0 0 0 PRESSAVG: 355600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355600 0 0 0 0 0 0 0 0 0 ENERGY: 355600 3861.3934 6631.0451 5389.9624 1253.0895 -42.8608 -1313.1264 0.0000 36642.9231 7183.1660 59605.5923 298.6889 52422.4263 59669.1992 301.3746 PRESSURE: 355700 0 0 0 0 0 0 0 0 0 GPRESSURE: 355700 0 0 0 0 0 0 0 0 0 PRESSAVG: 355700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355700 0 0 0 0 0 0 0 0 0 ENERGY: 355700 3942.0474 6602.2779 5433.1960 1210.3068 -42.8929 -1356.1698 0.0000 36636.5331 7151.2305 59576.5290 297.3610 52425.2985 59638.2659 298.0510 PRESSURE: 355800 0 0 0 0 0 0 0 0 0 GPRESSURE: 355800 0 0 0 0 0 0 0 0 0 PRESSAVG: 355800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355800 0 0 0 0 0 0 0 0 0 ENERGY: 355800 3871.9855 6614.0648 5381.4646 1200.4220 -44.9871 -1272.5901 0.0000 36610.6884 7297.6451 59658.6932 303.4492 52361.0480 59727.2843 298.9741 PRESSURE: 355900 0 0 0 0 0 0 0 0 0 GPRESSURE: 355900 0 0 0 0 0 0 0 0 0 PRESSAVG: 355900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355900 0 0 0 0 0 0 0 0 0 ENERGY: 355900 3941.8831 6587.6914 5376.2224 1239.1253 -43.2183 -1374.2258 0.0000 36645.6723 7372.4540 59745.6044 306.5599 52373.1504 59816.6735 300.5382 PRESSURE: 356000 0 0 0 0 0 0 0 0 0 GPRESSURE: 356000 0 0 0 0 0 0 0 0 0 PRESSAVG: 356000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356000 0 0 0 0 0 0 0 0 0 TIMING: 356000 CPU: 7262.17, 0.0215316/step Wall: 7293.47, 0.0216123/step, 0.8765 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 356000 3932.2447 6645.5879 5449.7087 1253.3515 -44.3085 -1333.4019 0.0000 36640.2592 7231.8471 59775.2887 300.7132 52543.4416 59839.2308 301.7777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 356000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 356000 WRITING COORDINATES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356100 0 0 0 0 0 0 0 0 0 GPRESSURE: 356100 0 0 0 0 0 0 0 0 0 PRESSAVG: 356100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356100 0 0 0 0 0 0 0 0 0 ENERGY: 356100 3891.7577 6534.4593 5466.1675 1263.7301 -43.1358 -1305.5599 0.0000 36632.8423 7312.1814 59752.4428 304.0536 52440.2613 59818.1161 303.1555 PRESSURE: 356200 0 0 0 0 0 0 0 0 0 GPRESSURE: 356200 0 0 0 0 0 0 0 0 0 PRESSAVG: 356200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356200 0 0 0 0 0 0 0 0 0 ENERGY: 356200 3937.7494 6600.2547 5423.2423 1224.3823 -43.2011 -1325.0365 0.0000 36644.0457 7290.2708 59751.7076 303.1426 52461.4368 59813.7348 300.9898 LDB: ============= START OF LOAD BALANCING ============== 7300.07 LDB: ============== END OF LOAD BALANCING =============== 7300.07 LDB: =============== DONE WITH MIGRATION ================ 7300.07 PRESSURE: 356300 0 0 0 0 0 0 0 0 0 GPRESSURE: 356300 0 0 0 0 0 0 0 0 0 PRESSAVG: 356300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356300 0 0 0 0 0 0 0 0 0 ENERGY: 356300 3952.7320 6559.9305 5452.2255 1251.1024 -45.1537 -1297.5135 0.0000 36646.4687 7183.6410 59703.4330 298.7087 52519.7920 59766.9830 301.3050 LDB: ============= START OF LOAD BALANCING ============== 7302.24 LDB: ============== END OF LOAD BALANCING =============== 7302.24 LDB: =============== DONE WITH MIGRATION ================ 7302.24 PRESSURE: 356400 0 0 0 0 0 0 0 0 0 GPRESSURE: 356400 0 0 0 0 0 0 0 0 0 PRESSAVG: 356400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356400 0 0 0 0 0 0 0 0 0 ENERGY: 356400 3912.2456 6515.0878 5426.9348 1234.2095 -43.7671 -1333.7426 0.0000 36673.8393 7260.4787 59645.2861 301.9037 52384.8074 59709.4282 300.7259 PRESSURE: 356500 0 0 0 0 0 0 0 0 0 GPRESSURE: 356500 0 0 0 0 0 0 0 0 0 PRESSAVG: 356500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356500 0 0 0 0 0 0 0 0 0 ENERGY: 356500 3974.7410 6539.8043 5410.0870 1220.6784 -44.0997 -1256.3921 0.0000 36661.0375 7179.9689 59685.8252 298.5560 52505.8562 59750.4130 299.3997 PRESSURE: 356600 0 0 0 0 0 0 0 0 0 GPRESSURE: 356600 0 0 0 0 0 0 0 0 0 PRESSAVG: 356600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356600 0 0 0 0 0 0 0 0 0 ENERGY: 356600 3983.9932 6616.7336 5438.1014 1227.3500 -43.9321 -1305.5359 0.0000 36625.9286 7174.0715 59716.7103 298.3108 52542.6388 59773.3053 300.2051 PRESSURE: 356700 0 0 0 0 0 0 0 0 0 GPRESSURE: 356700 0 0 0 0 0 0 0 0 0 PRESSAVG: 356700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356700 0 0 0 0 0 0 0 0 0 ENERGY: 356700 3826.6236 6704.9585 5418.4399 1291.5864 -42.7802 -1330.3508 0.0000 36640.9161 7210.4188 59719.8121 299.8222 52509.3934 59786.8707 300.1182 PRESSURE: 356800 0 0 0 0 0 0 0 0 0 GPRESSURE: 356800 0 0 0 0 0 0 0 0 0 PRESSAVG: 356800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356800 0 0 0 0 0 0 0 0 0 ENERGY: 356800 3914.7036 6602.3025 5434.9333 1240.7250 -43.7279 -1295.7907 0.0000 36638.6184 7222.0991 59713.8634 300.3078 52491.7643 59771.5600 300.7957 PRESSURE: 356900 0 0 0 0 0 0 0 0 0 GPRESSURE: 356900 0 0 0 0 0 0 0 0 0 PRESSAVG: 356900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356900 0 0 0 0 0 0 0 0 0 ENERGY: 356900 3910.7945 6642.6086 5447.5222 1240.4990 -44.0691 -1347.0865 0.0000 36670.4515 7206.4178 59727.1380 299.6558 52520.7202 59791.4894 300.3239 PRESSURE: 357000 0 0 0 0 0 0 0 0 0 GPRESSURE: 357000 0 0 0 0 0 0 0 0 0 PRESSAVG: 357000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357000 0 0 0 0 0 0 0 0 0 TIMING: 357000 CPU: 7283.71, 0.0215448/step Wall: 7315.09, 0.0216256/step, 0.87103 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 357000 3925.8537 6538.9886 5448.7257 1275.3095 -42.5082 -1329.9124 0.0000 36652.5803 7167.9288 59636.9661 298.0554 52469.0373 59696.3163 299.6561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 357000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 357000 WRITING COORDINATES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 357100 0 0 0 0 0 0 0 0 0 GPRESSURE: 357100 0 0 0 0 0 0 0 0 0 PRESSAVG: 357100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357100 0 0 0 0 0 0 0 0 0 ENERGY: 357100 3911.9452 6531.1204 5451.3005 1231.9243 -42.0396 -1331.9557 0.0000 36644.9776 7209.5540 59606.8266 299.7862 52397.2726 59669.7900 298.6273 PRESSURE: 357200 0 0 0 0 0 0 0 0 0 GPRESSURE: 357200 0 0 0 0 0 0 0 0 0 PRESSAVG: 357200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357200 0 0 0 0 0 0 0 0 0 ENERGY: 357200 3863.7357 6602.2635 5432.5063 1202.0135 -43.6067 -1360.0293 0.0000 36636.8634 7255.8364 59589.5828 301.7107 52333.7464 59663.1880 297.9337 PRESSURE: 357300 0 0 0 0 0 0 0 0 0 GPRESSURE: 357300 0 0 0 0 0 0 0 0 0 PRESSAVG: 357300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357300 0 0 0 0 0 0 0 0 0 ENERGY: 357300 3915.1050 6594.6474 5380.4171 1212.3776 -42.7772 -1287.5328 0.0000 36635.6778 7201.7489 59609.6637 299.4617 52407.9148 59669.5602 297.6044 PRESSURE: 357400 0 0 0 0 0 0 0 0 0 GPRESSURE: 357400 0 0 0 0 0 0 0 0 0 PRESSAVG: 357400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357400 0 0 0 0 0 0 0 0 0 ENERGY: 357400 3899.4623 6627.6692 5403.6229 1214.7954 -43.3069 -1376.2250 0.0000 36625.2119 7182.5497 59533.7795 298.6633 52351.2299 59593.8090 297.4858 PRESSURE: 357500 0 0 0 0 0 0 0 0 0 GPRESSURE: 357500 0 0 0 0 0 0 0 0 0 PRESSAVG: 357500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357500 0 0 0 0 0 0 0 0 0 ENERGY: 357500 3934.4517 6618.8245 5450.1722 1223.3499 -43.4007 -1383.0176 0.0000 36620.5935 7170.3711 59591.3446 298.1569 52420.9735 59650.2554 298.2157 PRESSURE: 357600 0 0 0 0 0 0 0 0 0 GPRESSURE: 357600 0 0 0 0 0 0 0 0 0 PRESSAVG: 357600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357600 0 0 0 0 0 0 0 0 0 ENERGY: 357600 3859.1638 6627.9656 5450.9227 1254.1209 -43.2177 -1351.2479 0.0000 36608.3022 7166.6701 59572.6795 298.0030 52406.0094 59632.1452 298.8907 PRESSURE: 357700 0 0 0 0 0 0 0 0 0 GPRESSURE: 357700 0 0 0 0 0 0 0 0 0 PRESSAVG: 357700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357700 0 0 0 0 0 0 0 0 0 ENERGY: 357700 3903.5831 6547.9711 5438.0926 1257.6443 -41.3883 -1313.4241 0.0000 36618.0177 7169.8985 59580.3949 298.1373 52410.4964 59648.1700 297.2616 PRESSURE: 357800 0 0 0 0 0 0 0 0 0 GPRESSURE: 357800 0 0 0 0 0 0 0 0 0 PRESSAVG: 357800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357800 0 0 0 0 0 0 0 0 0 ENERGY: 357800 3871.9368 6605.5383 5399.7679 1204.5029 -44.4251 -1293.6533 0.0000 36625.4743 7237.0064 59606.1482 300.9277 52369.1417 59665.2081 298.2199 PRESSURE: 357900 0 0 0 0 0 0 0 0 0 GPRESSURE: 357900 0 0 0 0 0 0 0 0 0 PRESSAVG: 357900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357900 0 0 0 0 0 0 0 0 0 ENERGY: 357900 3940.2254 6652.2232 5383.0465 1222.4854 -44.2996 -1234.3822 0.0000 36616.6830 7077.0731 59613.0548 294.2774 52535.9817 59675.1448 299.2658 PRESSURE: 358000 0 0 0 0 0 0 0 0 0 GPRESSURE: 358000 0 0 0 0 0 0 0 0 0 PRESSAVG: 358000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358000 0 0 0 0 0 0 0 0 0 TIMING: 358000 CPU: 7305.13, 0.0214113/step Wall: 7336.6, 0.0215091/step, 0.860363 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 358000 3905.6572 6654.0348 5386.7970 1236.3973 -45.0853 -1328.2986 0.0000 36636.1820 7131.0373 59576.7218 296.5213 52445.6845 59634.1504 299.1374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 358000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 358000 WRITING COORDINATES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 358100 0 0 0 0 0 0 0 0 0 GPRESSURE: 358100 0 0 0 0 0 0 0 0 0 PRESSAVG: 358100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358100 0 0 0 0 0 0 0 0 0 ENERGY: 358100 4035.8197 6688.6705 5390.3761 1255.0600 -43.6608 -1377.7678 0.0000 36640.1032 7025.8998 59614.5008 292.1495 52588.6010 59671.8239 298.4086 PRESSURE: 358200 0 0 0 0 0 0 0 0 0 GPRESSURE: 358200 0 0 0 0 0 0 0 0 0 PRESSAVG: 358200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358200 0 0 0 0 0 0 0 0 0 ENERGY: 358200 3995.0549 6636.9299 5439.9721 1222.8963 -43.8991 -1299.6959 0.0000 36631.5950 7124.3411 59707.1943 296.2429 52582.8531 59762.0767 300.1311 PRESSURE: 358300 0 0 0 0 0 0 0 0 0 GPRESSURE: 358300 0 0 0 0 0 0 0 0 0 PRESSAVG: 358300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358300 0 0 0 0 0 0 0 0 0 ENERGY: 358300 3893.1944 6619.5613 5386.9087 1254.3112 -43.3197 -1329.7867 0.0000 36635.1533 7175.0929 59591.1154 298.3532 52416.0224 59647.5021 300.0132 PRESSURE: 358400 0 0 0 0 0 0 0 0 0 GPRESSURE: 358400 0 0 0 0 0 0 0 0 0 PRESSAVG: 358400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358400 0 0 0 0 0 0 0 0 0 ENERGY: 358400 3896.1326 6519.0372 5456.8502 1224.2732 -43.9103 -1320.9521 0.0000 36633.5566 7079.8719 59444.8594 294.3938 52364.9874 59511.7661 297.0703 PRESSURE: 358500 0 0 0 0 0 0 0 0 0 GPRESSURE: 358500 0 0 0 0 0 0 0 0 0 PRESSAVG: 358500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358500 0 0 0 0 0 0 0 0 0 ENERGY: 358500 3906.9792 6608.3861 5384.6438 1189.5348 -44.9671 -1362.8846 0.0000 36639.5192 7175.1426 59496.3538 298.3553 52321.2113 59558.8905 296.6089 PRESSURE: 358600 0 0 0 0 0 0 0 0 0 GPRESSURE: 358600 0 0 0 0 0 0 0 0 0 PRESSAVG: 358600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358600 0 0 0 0 0 0 0 0 0 ENERGY: 358600 3868.9131 6641.0024 5410.8997 1246.0566 -45.2018 -1261.0937 0.0000 36625.1452 7053.1342 59538.8557 293.2820 52485.7215 59602.6064 296.9444 PRESSURE: 358700 0 0 0 0 0 0 0 0 0 GPRESSURE: 358700 0 0 0 0 0 0 0 0 0 PRESSAVG: 358700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358700 0 0 0 0 0 0 0 0 0 ENERGY: 358700 3891.8564 6544.4231 5380.1411 1276.1604 -45.5285 -1278.1593 0.0000 36620.5278 7195.5114 59584.9323 299.2023 52389.4209 59643.0452 298.1105 PRESSURE: 358800 0 0 0 0 0 0 0 0 0 GPRESSURE: 358800 0 0 0 0 0 0 0 0 0 PRESSAVG: 358800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358800 0 0 0 0 0 0 0 0 0 ENERGY: 358800 3871.4158 6596.1075 5359.5924 1194.3346 -43.0344 -1268.4508 0.0000 36604.6695 7241.8513 59556.4860 301.1292 52314.6346 59625.8359 298.2674 PRESSURE: 358900 0 0 0 0 0 0 0 0 0 GPRESSURE: 358900 0 0 0 0 0 0 0 0 0 PRESSAVG: 358900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358900 0 0 0 0 0 0 0 0 0 ENERGY: 358900 3825.1172 6537.1737 5398.7773 1249.4728 -42.6687 -1264.3149 0.0000 36619.0092 7212.0580 59534.6246 299.8903 52322.5667 59602.4542 298.2324 PRESSURE: 359000 0 0 0 0 0 0 0 0 0 GPRESSURE: 359000 0 0 0 0 0 0 0 0 0 PRESSAVG: 359000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359000 0 0 0 0 0 0 0 0 0 TIMING: 359000 CPU: 7325.56, 0.0204338/step Wall: 7357.13, 0.0205263/step, 0.81535 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 359000 3921.0978 6625.4632 5416.8907 1203.5502 -43.3126 -1365.8151 0.0000 36655.5549 7178.2007 59591.6298 298.4825 52413.4291 59649.3999 298.7553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 359000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 359000 WRITING COORDINATES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 359100 0 0 0 0 0 0 0 0 0 GPRESSURE: 359100 0 0 0 0 0 0 0 0 0 PRESSAVG: 359100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359100 0 0 0 0 0 0 0 0 0 ENERGY: 359100 3954.1042 6573.0496 5374.6879 1272.7180 -43.8813 -1347.9000 0.0000 36682.3098 7164.0315 59629.1198 297.8933 52465.0883 59687.2133 298.6481 PRESSURE: 359200 0 0 0 0 0 0 0 0 0 GPRESSURE: 359200 0 0 0 0 0 0 0 0 0 PRESSAVG: 359200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359200 0 0 0 0 0 0 0 0 0 ENERGY: 359200 3916.7778 6592.2640 5398.4612 1234.3960 -42.3152 -1304.3507 0.0000 36662.6399 7162.1533 59620.0262 297.8152 52457.8729 59684.1037 298.1126 PRESSURE: 359300 0 0 0 0 0 0 0 0 0 GPRESSURE: 359300 0 0 0 0 0 0 0 0 0 PRESSAVG: 359300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359300 0 0 0 0 0 0 0 0 0 ENERGY: 359300 3916.6432 6699.2437 5387.0841 1189.7084 -42.9438 -1322.9690 0.0000 36634.0312 7221.1552 59681.9529 300.2686 52460.7977 59734.9777 300.0154 PRESSURE: 359400 0 0 0 0 0 0 0 0 0 GPRESSURE: 359400 0 0 0 0 0 0 0 0 0 PRESSAVG: 359400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359400 0 0 0 0 0 0 0 0 0 ENERGY: 359400 3910.1454 6596.5269 5393.5826 1216.4943 -44.9976 -1365.0261 0.0000 36665.0369 7207.1836 59578.9460 299.6876 52371.7625 59642.3694 300.6013 PRESSURE: 359500 0 0 0 0 0 0 0 0 0 GPRESSURE: 359500 0 0 0 0 0 0 0 0 0 PRESSAVG: 359500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359500 0 0 0 0 0 0 0 0 0 ENERGY: 359500 3834.1279 6614.3754 5446.2048 1249.1097 -44.2524 -1278.0417 0.0000 36625.2808 7095.4730 59542.2775 295.0425 52446.8044 59599.3298 297.5030 PRESSURE: 359600 0 0 0 0 0 0 0 0 0 GPRESSURE: 359600 0 0 0 0 0 0 0 0 0 PRESSAVG: 359600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359600 0 0 0 0 0 0 0 0 0 ENERGY: 359600 3878.0791 6591.9837 5414.8372 1203.3030 -43.8303 -1352.2899 0.0000 36656.5937 7133.1598 59481.8362 296.6096 52348.6763 59542.3017 297.1091 PRESSURE: 359700 0 0 0 0 0 0 0 0 0 GPRESSURE: 359700 0 0 0 0 0 0 0 0 0 PRESSAVG: 359700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359700 0 0 0 0 0 0 0 0 0 ENERGY: 359700 3876.8644 6660.4475 5412.6858 1179.8506 -44.3496 -1395.4188 0.0000 36651.4692 7148.5375 59490.0867 297.2490 52341.5491 59557.3561 296.0554 PRESSURE: 359800 0 0 0 0 0 0 0 0 0 GPRESSURE: 359800 0 0 0 0 0 0 0 0 0 PRESSAVG: 359800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359800 0 0 0 0 0 0 0 0 0 ENERGY: 359800 3869.5313 6545.2304 5474.0319 1244.8155 -43.9095 -1336.3720 0.0000 36636.4622 7201.1038 59590.8937 299.4348 52389.7899 59649.3937 296.8433 PRESSURE: 359900 0 0 0 0 0 0 0 0 0 GPRESSURE: 359900 0 0 0 0 0 0 0 0 0 PRESSAVG: 359900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359900 0 0 0 0 0 0 0 0 0 ENERGY: 359900 3942.7888 6639.4129 5426.9964 1200.9296 -43.3161 -1280.3201 0.0000 36617.9947 7118.3847 59622.8710 295.9952 52504.4863 59681.8758 298.3926 PRESSURE: 360000 0 0 0 0 0 0 0 0 0 GPRESSURE: 360000 0 0 0 0 0 0 0 0 0 PRESSAVG: 360000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360000 0 0 0 0 0 0 0 0 0 TIMING: 360000 CPU: 7345.96, 0.0204023/step Wall: 7377.61, 0.0204816/step, 0.807885 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360000 3909.1504 6584.1978 5404.9853 1242.0303 -44.9731 -1274.0260 0.0000 36628.4237 7238.6797 59688.4681 300.9973 52449.7883 59749.2273 299.3485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 360100 0 0 0 0 0 0 0 0 0 GPRESSURE: 360100 0 0 0 0 0 0 0 0 0 PRESSAVG: 360100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360100 0 0 0 0 0 0 0 0 0 ENERGY: 360100 3918.0699 6623.5753 5437.7315 1268.7007 -44.5273 -1348.0455 0.0000 36628.8913 7225.9172 59710.3130 300.4666 52484.3958 59776.6405 299.8978 PRESSURE: 360200 0 0 0 0 0 0 0 0 0 GPRESSURE: 360200 0 0 0 0 0 0 0 0 0 PRESSAVG: 360200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360200 0 0 0 0 0 0 0 0 0 ENERGY: 360200 4013.3666 6644.7008 5447.4007 1203.1960 -44.9750 -1325.6787 0.0000 36614.9786 7149.4551 59702.4441 297.2872 52552.9891 59767.6705 302.2834 LDB: ============= START OF LOAD BALANCING ============== 7383.88 LDB: ============== END OF LOAD BALANCING =============== 7383.88 LDB: =============== DONE WITH MIGRATION ================ 7383.88 PRESSURE: 360300 0 0 0 0 0 0 0 0 0 GPRESSURE: 360300 0 0 0 0 0 0 0 0 0 PRESSAVG: 360300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360300 0 0 0 0 0 0 0 0 0 ENERGY: 360300 3924.1640 6646.4966 5469.0707 1240.7227 -45.6740 -1362.0068 0.0000 36645.7728 7158.0568 59676.6027 297.6449 52518.5459 59739.7460 299.9799 LDB: ============= START OF LOAD BALANCING ============== 7385.94 LDB: ============== END OF LOAD BALANCING =============== 7385.94 LDB: =============== DONE WITH MIGRATION ================ 7385.94 PRESSURE: 360400 0 0 0 0 0 0 0 0 0 GPRESSURE: 360400 0 0 0 0 0 0 0 0 0 PRESSAVG: 360400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360400 0 0 0 0 0 0 0 0 0 ENERGY: 360400 3940.3737 6648.3208 5417.3393 1220.5395 -45.1040 -1339.9746 0.0000 36629.0092 7067.8038 59538.3077 293.8920 52470.5039 59592.4517 298.1743 PRESSURE: 360500 0 0 0 0 0 0 0 0 0 GPRESSURE: 360500 0 0 0 0 0 0 0 0 0 PRESSAVG: 360500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360500 0 0 0 0 0 0 0 0 0 ENERGY: 360500 3934.2849 6627.0028 5441.8998 1218.1691 -44.9815 -1332.8671 0.0000 36609.2122 7213.8790 59666.5992 299.9660 52452.7203 59727.7341 298.0162 PRESSURE: 360600 0 0 0 0 0 0 0 0 0 GPRESSURE: 360600 0 0 0 0 0 0 0 0 0 PRESSAVG: 360600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360600 0 0 0 0 0 0 0 0 0 ENERGY: 360600 3984.8354 6640.4335 5428.2663 1231.8299 -46.1888 -1249.7840 0.0000 36598.0052 7068.3506 59655.7481 293.9147 52587.3975 59711.7915 300.1497 PRESSURE: 360700 0 0 0 0 0 0 0 0 0 GPRESSURE: 360700 0 0 0 0 0 0 0 0 0 PRESSAVG: 360700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360700 0 0 0 0 0 0 0 0 0 ENERGY: 360700 3977.4475 6655.2593 5427.1134 1234.7442 -44.8663 -1319.7089 0.0000 36616.0619 7090.6762 59636.7273 294.8431 52546.0510 59696.8257 299.1433 PRESSURE: 360800 0 0 0 0 0 0 0 0 0 GPRESSURE: 360800 0 0 0 0 0 0 0 0 0 PRESSAVG: 360800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360800 0 0 0 0 0 0 0 0 0 ENERGY: 360800 3935.0317 6576.2848 5420.0301 1251.1830 -42.7563 -1358.2010 0.0000 36629.5539 7303.2604 59714.3867 303.6827 52411.1263 59779.3988 301.1550 PRESSURE: 360900 0 0 0 0 0 0 0 0 0 GPRESSURE: 360900 0 0 0 0 0 0 0 0 0 PRESSAVG: 360900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360900 0 0 0 0 0 0 0 0 0 ENERGY: 360900 3964.0540 6543.9506 5380.9890 1252.6089 -44.2132 -1275.9581 0.0000 36635.4891 7216.2600 59673.1803 300.0650 52456.9203 59733.6194 300.4943 PRESSURE: 361000 0 0 0 0 0 0 0 0 0 GPRESSURE: 361000 0 0 0 0 0 0 0 0 0 PRESSAVG: 361000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361000 0 0 0 0 0 0 0 0 0 TIMING: 361000 CPU: 7366.4, 0.0204414/step Wall: 7398.13, 0.0205193/step, 0.803672 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 361000 3936.8269 6647.1327 5418.0468 1201.6171 -43.8156 -1380.7296 0.0000 36660.3070 7230.0326 59669.4179 300.6377 52439.3853 59734.8543 301.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 361000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 361000 WRITING COORDINATES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 361100 0 0 0 0 0 0 0 0 0 GPRESSURE: 361100 0 0 0 0 0 0 0 0 0 PRESSAVG: 361100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361100 0 0 0 0 0 0 0 0 0 ENERGY: 361100 3956.2650 6578.9930 5355.2985 1247.6054 -44.3637 -1257.2858 0.0000 36636.4819 7209.0218 59682.0161 299.7641 52472.9943 59748.7742 299.7693 PRESSURE: 361200 0 0 0 0 0 0 0 0 0 GPRESSURE: 361200 0 0 0 0 0 0 0 0 0 PRESSAVG: 361200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361200 0 0 0 0 0 0 0 0 0 ENERGY: 361200 3903.6256 6679.2269 5391.7482 1226.4865 -45.6460 -1247.8433 0.0000 36617.7108 7135.1940 59660.5027 296.6942 52525.3087 59725.4066 300.7600 PRESSURE: 361300 0 0 0 0 0 0 0 0 0 GPRESSURE: 361300 0 0 0 0 0 0 0 0 0 PRESSAVG: 361300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361300 0 0 0 0 0 0 0 0 0 ENERGY: 361300 3958.4559 6620.9531 5410.1854 1209.3042 -44.5589 -1306.0400 0.0000 36629.2350 7256.6209 59734.1556 301.7433 52477.5347 59793.0390 301.1658 PRESSURE: 361400 0 0 0 0 0 0 0 0 0 GPRESSURE: 361400 0 0 0 0 0 0 0 0 0 PRESSAVG: 361400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361400 0 0 0 0 0 0 0 0 0 ENERGY: 361400 3929.5517 6609.9237 5445.8078 1231.8114 -43.7672 -1364.1668 0.0000 36617.3823 7281.3768 59707.9198 302.7727 52426.5430 59781.2422 300.4111 PRESSURE: 361500 0 0 0 0 0 0 0 0 0 GPRESSURE: 361500 0 0 0 0 0 0 0 0 0 PRESSAVG: 361500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361500 0 0 0 0 0 0 0 0 0 ENERGY: 361500 3922.1682 6606.9967 5418.2702 1250.0647 -43.1555 -1233.7937 0.0000 36598.9713 7223.6543 59743.1761 300.3725 52519.5218 59802.3729 301.9260 PRESSURE: 361600 0 0 0 0 0 0 0 0 0 GPRESSURE: 361600 0 0 0 0 0 0 0 0 0 PRESSAVG: 361600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361600 0 0 0 0 0 0 0 0 0 ENERGY: 361600 3922.9946 6620.8356 5463.4252 1271.3697 -41.7437 -1315.4828 0.0000 36611.6299 7215.7417 59748.7703 300.0435 52533.0285 59809.7374 301.2473 PRESSURE: 361700 0 0 0 0 0 0 0 0 0 GPRESSURE: 361700 0 0 0 0 0 0 0 0 0 PRESSAVG: 361700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361700 0 0 0 0 0 0 0 0 0 ENERGY: 361700 3968.4971 6650.4787 5435.6053 1220.0160 -42.9514 -1421.9331 0.0000 36634.3824 7293.9162 59738.0113 303.2941 52444.0951 59807.5667 301.1560 PRESSURE: 361800 0 0 0 0 0 0 0 0 0 GPRESSURE: 361800 0 0 0 0 0 0 0 0 0 PRESSAVG: 361800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361800 0 0 0 0 0 0 0 0 0 ENERGY: 361800 3972.3899 6632.9636 5383.5273 1239.5226 -46.3857 -1298.7032 0.0000 36633.6722 7192.1235 59709.1102 299.0614 52516.9868 59777.3803 301.3429 PRESSURE: 361900 0 0 0 0 0 0 0 0 0 GPRESSURE: 361900 0 0 0 0 0 0 0 0 0 PRESSAVG: 361900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361900 0 0 0 0 0 0 0 0 0 ENERGY: 361900 3899.3800 6679.4832 5432.5674 1212.1922 -45.5929 -1347.9604 0.0000 36620.4954 7170.1437 59620.7087 298.1475 52450.5650 59684.3359 299.7001 PRESSURE: 362000 0 0 0 0 0 0 0 0 0 GPRESSURE: 362000 0 0 0 0 0 0 0 0 0 PRESSAVG: 362000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362000 0 0 0 0 0 0 0 0 0 TIMING: 362000 CPU: 7386.82, 0.0204211/step Wall: 7418.66, 0.020529/step, 0.79835 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 362000 3874.9757 6581.3546 5420.9361 1246.2222 -45.7743 -1282.9248 0.0000 36636.4905 7146.1536 59577.4338 297.1499 52431.2801 59640.7458 299.0158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 362000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 362000 WRITING COORDINATES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 362100 0 0 0 0 0 0 0 0 0 GPRESSURE: 362100 0 0 0 0 0 0 0 0 0 PRESSAVG: 362100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362100 0 0 0 0 0 0 0 0 0 ENERGY: 362100 3838.1045 6641.4387 5415.4268 1233.6129 -43.9979 -1350.7623 0.0000 36643.0549 7184.7936 59561.6712 298.7566 52376.8776 59626.6351 297.7962 PRESSURE: 362200 0 0 0 0 0 0 0 0 0 GPRESSURE: 362200 0 0 0 0 0 0 0 0 0 PRESSAVG: 362200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362200 0 0 0 0 0 0 0 0 0 ENERGY: 362200 3902.9945 6675.4908 5384.2510 1247.3886 -45.4167 -1385.6931 0.0000 36626.9823 7078.7873 59484.7848 294.3487 52405.9974 59553.0774 297.8216 PRESSURE: 362300 0 0 0 0 0 0 0 0 0 GPRESSURE: 362300 0 0 0 0 0 0 0 0 0 PRESSAVG: 362300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362300 0 0 0 0 0 0 0 0 0 ENERGY: 362300 3846.3662 6594.8752 5416.4535 1248.4441 -45.9433 -1272.9148 0.0000 36620.4626 7220.6301 59628.3737 300.2468 52407.7435 59691.1937 297.4063 PRESSURE: 362400 0 0 0 0 0 0 0 0 0 GPRESSURE: 362400 0 0 0 0 0 0 0 0 0 PRESSAVG: 362400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362400 0 0 0 0 0 0 0 0 0 ENERGY: 362400 3836.6134 6543.3364 5482.8807 1249.8213 -44.6322 -1296.6329 0.0000 36634.0622 7288.9210 59694.3700 303.0864 52405.4490 59760.4868 299.4488 PRESSURE: 362500 0 0 0 0 0 0 0 0 0 GPRESSURE: 362500 0 0 0 0 0 0 0 0 0 PRESSAVG: 362500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362500 0 0 0 0 0 0 0 0 0 ENERGY: 362500 3912.1968 6563.4930 5448.1266 1236.4872 -44.1271 -1341.1414 0.0000 36653.8267 7353.1252 59781.9870 305.7562 52428.8618 59849.7196 301.0803 PRESSURE: 362600 0 0 0 0 0 0 0 0 0 GPRESSURE: 362600 0 0 0 0 0 0 0 0 0 PRESSAVG: 362600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362600 0 0 0 0 0 0 0 0 0 ENERGY: 362600 3910.6759 6603.8490 5407.0298 1238.3589 -45.7535 -1325.0249 0.0000 36619.0205 7312.4958 59720.6515 304.0667 52408.1557 59787.8509 302.0377 PRESSURE: 362700 0 0 0 0 0 0 0 0 0 GPRESSURE: 362700 0 0 0 0 0 0 0 0 0 PRESSAVG: 362700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362700 0 0 0 0 0 0 0 0 0 ENERGY: 362700 3907.8103 6535.6744 5461.3943 1260.1680 -43.4331 -1298.4147 0.0000 36604.0895 7215.9651 59643.2539 300.0528 52427.2888 59710.9631 300.2791 PRESSURE: 362800 0 0 0 0 0 0 0 0 0 GPRESSURE: 362800 0 0 0 0 0 0 0 0 0 PRESSAVG: 362800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362800 0 0 0 0 0 0 0 0 0 ENERGY: 362800 3945.3365 6680.8188 5392.5075 1169.7892 -45.1953 -1319.8083 0.0000 36641.3506 7169.8157 59634.6147 298.1338 52464.7990 59695.8581 300.3406 PRESSURE: 362900 0 0 0 0 0 0 0 0 0 GPRESSURE: 362900 0 0 0 0 0 0 0 0 0 PRESSAVG: 362900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362900 0 0 0 0 0 0 0 0 0 ENERGY: 362900 3915.9672 6533.8068 5437.0760 1235.7841 -43.9332 -1281.9329 0.0000 36636.9424 7127.4768 59561.1871 296.3733 52433.7103 59628.3858 298.6786 PRESSURE: 363000 0 0 0 0 0 0 0 0 0 GPRESSURE: 363000 0 0 0 0 0 0 0 0 0 PRESSAVG: 363000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363000 0 0 0 0 0 0 0 0 0 TIMING: 363000 CPU: 7407.29, 0.020467/step Wall: 7439.2, 0.0205469/step, 0.79334 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 363000 3912.1664 6577.7671 5414.2008 1243.3262 -43.0104 -1298.2631 0.0000 36650.3810 7197.9794 59654.5473 299.3049 52456.5679 59715.5753 299.4539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 363000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 363000 WRITING COORDINATES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 363100 0 0 0 0 0 0 0 0 0 GPRESSURE: 363100 0 0 0 0 0 0 0 0 0 PRESSAVG: 363100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363100 0 0 0 0 0 0 0 0 0 ENERGY: 363100 3926.2739 6573.5036 5428.2191 1213.9795 -44.0761 -1317.9228 0.0000 36650.9192 7164.0592 59594.9555 297.8944 52430.8963 59655.3903 299.9587 PRESSURE: 363200 0 0 0 0 0 0 0 0 0 GPRESSURE: 363200 0 0 0 0 0 0 0 0 0 PRESSAVG: 363200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363200 0 0 0 0 0 0 0 0 0 ENERGY: 363200 3882.5563 6461.2473 5435.5174 1256.0116 -43.3524 -1286.2105 0.0000 36607.5425 7282.6163 59595.9284 302.8243 52313.3121 59665.9106 298.1615 PRESSURE: 363300 0 0 0 0 0 0 0 0 0 GPRESSURE: 363300 0 0 0 0 0 0 0 0 0 PRESSAVG: 363300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363300 0 0 0 0 0 0 0 0 0 ENERGY: 363300 3810.3713 6606.7948 5477.5949 1188.8223 -43.2571 -1256.8499 0.0000 36615.4232 7147.8245 59546.7241 297.2194 52398.8996 59610.1755 297.8781 PRESSURE: 363400 0 0 0 0 0 0 0 0 0 GPRESSURE: 363400 0 0 0 0 0 0 0 0 0 PRESSAVG: 363400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363400 0 0 0 0 0 0 0 0 0 ENERGY: 363400 3898.3347 6577.2979 5412.8331 1231.9470 -43.3711 -1332.9373 0.0000 36633.3433 7174.0244 59551.4720 298.3088 52377.4476 59613.9088 295.9746 PRESSURE: 363500 0 0 0 0 0 0 0 0 0 GPRESSURE: 363500 0 0 0 0 0 0 0 0 0 PRESSAVG: 363500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363500 0 0 0 0 0 0 0 0 0 ENERGY: 363500 3888.2032 6618.1444 5437.6579 1212.5890 -44.0656 -1267.4387 0.0000 36610.6061 7141.3063 59597.0026 296.9483 52455.6963 59661.5741 298.4301 PRESSURE: 363600 0 0 0 0 0 0 0 0 0 GPRESSURE: 363600 0 0 0 0 0 0 0 0 0 PRESSAVG: 363600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363600 0 0 0 0 0 0 0 0 0 ENERGY: 363600 3903.0809 6651.7320 5427.0471 1234.7775 -45.1780 -1316.9637 0.0000 36613.2757 7182.1706 59649.9422 298.6476 52467.7715 59708.4987 299.3760 PRESSURE: 363700 0 0 0 0 0 0 0 0 0 GPRESSURE: 363700 0 0 0 0 0 0 0 0 0 PRESSAVG: 363700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363700 0 0 0 0 0 0 0 0 0 ENERGY: 363700 3842.7353 6629.0100 5448.0157 1223.4105 -44.2694 -1289.8830 0.0000 36646.9002 7150.8987 59606.8180 297.3472 52455.9193 59668.0322 299.8337 PRESSURE: 363800 0 0 0 0 0 0 0 0 0 GPRESSURE: 363800 0 0 0 0 0 0 0 0 0 PRESSAVG: 363800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363800 0 0 0 0 0 0 0 0 0 ENERGY: 363800 3858.5378 6575.1709 5366.4252 1229.2458 -44.0241 -1304.3251 0.0000 36650.1003 7279.6285 59610.7595 302.7000 52331.1310 59674.8649 298.6610 PRESSURE: 363900 0 0 0 0 0 0 0 0 0 GPRESSURE: 363900 0 0 0 0 0 0 0 0 0 PRESSAVG: 363900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363900 0 0 0 0 0 0 0 0 0 ENERGY: 363900 3909.5234 6593.9692 5417.4013 1236.3992 -44.1153 -1285.0556 0.0000 36633.3933 7184.9062 59646.4217 298.7613 52461.5155 59713.8492 300.1033 PRESSURE: 364000 0 0 0 0 0 0 0 0 0 GPRESSURE: 364000 0 0 0 0 0 0 0 0 0 PRESSAVG: 364000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364000 0 0 0 0 0 0 0 0 0 TIMING: 364000 CPU: 7427.73, 0.0204413/step Wall: 7459.73, 0.0205206/step, 0.786621 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 364000 3926.4617 6622.7789 5424.8660 1229.4114 -43.0369 -1322.3582 0.0000 36634.9977 7122.1574 59595.2781 296.1521 52473.1207 59662.4769 298.2854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 364000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 364000 WRITING COORDINATES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 364100 0 0 0 0 0 0 0 0 0 GPRESSURE: 364100 0 0 0 0 0 0 0 0 0 PRESSAVG: 364100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364100 0 0 0 0 0 0 0 0 0 ENERGY: 364100 3826.8813 6640.5259 5421.9400 1219.6405 -45.4804 -1332.3825 0.0000 36631.0541 7212.6054 59574.7844 299.9131 52362.1790 59630.1152 298.6631 PRESSURE: 364200 0 0 0 0 0 0 0 0 0 GPRESSURE: 364200 0 0 0 0 0 0 0 0 0 PRESSAVG: 364200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364200 0 0 0 0 0 0 0 0 0 ENERGY: 364200 3897.8078 6557.3620 5429.9570 1238.3755 -44.5479 -1255.5762 0.0000 36620.2532 7083.7650 59527.3965 294.5557 52443.6316 59591.8462 297.3222 LDB: ============= START OF LOAD BALANCING ============== 7466.01 LDB: ============== END OF LOAD BALANCING =============== 7466.01 LDB: =============== DONE WITH MIGRATION ================ 7466.01 PRESSURE: 364300 0 0 0 0 0 0 0 0 0 GPRESSURE: 364300 0 0 0 0 0 0 0 0 0 PRESSAVG: 364300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364300 0 0 0 0 0 0 0 0 0 ENERGY: 364300 3940.2394 6538.5594 5402.4972 1230.6627 -44.4902 -1327.0104 0.0000 36646.6370 7153.7568 59540.8518 297.4661 52387.0951 59609.5438 297.4043 LDB: ============= START OF LOAD BALANCING ============== 7468.08 LDB: ============== END OF LOAD BALANCING =============== 7468.08 LDB: =============== DONE WITH MIGRATION ================ 7468.08 PRESSURE: 364400 0 0 0 0 0 0 0 0 0 GPRESSURE: 364400 0 0 0 0 0 0 0 0 0 PRESSAVG: 364400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364400 0 0 0 0 0 0 0 0 0 ENERGY: 364400 3877.6332 6493.5114 5428.8956 1266.8658 -43.1012 -1262.6680 0.0000 36663.3256 7161.9680 59586.4304 297.8075 52424.4623 59644.2005 297.7527 PRESSURE: 364500 0 0 0 0 0 0 0 0 0 GPRESSURE: 364500 0 0 0 0 0 0 0 0 0 PRESSAVG: 364500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364500 0 0 0 0 0 0 0 0 0 ENERGY: 364500 3920.3385 6612.5281 5339.5109 1243.3497 -42.9924 -1364.5887 0.0000 36669.8583 7231.4615 59609.4660 300.6972 52378.0044 59669.7481 299.0379 PRESSURE: 364600 0 0 0 0 0 0 0 0 0 GPRESSURE: 364600 0 0 0 0 0 0 0 0 0 PRESSAVG: 364600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364600 0 0 0 0 0 0 0 0 0 ENERGY: 364600 3959.2270 6608.5848 5410.7377 1199.6263 -43.9592 -1337.3164 0.0000 36631.6469 7098.3465 59526.8936 295.1620 52428.5472 59582.0352 298.2926 PRESSURE: 364700 0 0 0 0 0 0 0 0 0 GPRESSURE: 364700 0 0 0 0 0 0 0 0 0 PRESSAVG: 364700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364700 0 0 0 0 0 0 0 0 0 ENERGY: 364700 3885.8711 6557.8096 5419.9307 1240.3852 -45.8712 -1294.3024 0.0000 36636.9099 7211.8171 59612.5500 299.8803 52400.7329 59676.2391 298.0691 PRESSURE: 364800 0 0 0 0 0 0 0 0 0 GPRESSURE: 364800 0 0 0 0 0 0 0 0 0 PRESSAVG: 364800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364800 0 0 0 0 0 0 0 0 0 ENERGY: 364800 3947.1046 6539.9226 5437.4505 1232.0895 -46.1357 -1327.5536 0.0000 36619.5341 7199.2550 59601.6670 299.3580 52402.4120 59667.3332 299.4126 PRESSURE: 364900 0 0 0 0 0 0 0 0 0 GPRESSURE: 364900 0 0 0 0 0 0 0 0 0 PRESSAVG: 364900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364900 0 0 0 0 0 0 0 0 0 ENERGY: 364900 3944.2995 6686.7079 5388.8203 1205.7880 -45.4993 -1344.5913 0.0000 36628.4018 7217.2258 59681.1527 300.1052 52463.9269 59747.6104 299.9034 PRESSURE: 365000 0 0 0 0 0 0 0 0 0 GPRESSURE: 365000 0 0 0 0 0 0 0 0 0 PRESSAVG: 365000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365000 0 0 0 0 0 0 0 0 0 TIMING: 365000 CPU: 7448.19, 0.0204576/step Wall: 7480.26, 0.0205371/step, 0.781553 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 365000 3959.2006 6660.3725 5378.6220 1215.9078 -44.0564 -1312.0718 0.0000 36625.1599 7208.5107 59691.6453 299.7428 52483.1347 59755.0603 299.6135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 365100 0 0 0 0 0 0 0 0 0 GPRESSURE: 365100 0 0 0 0 0 0 0 0 0 PRESSAVG: 365100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365100 0 0 0 0 0 0 0 0 0 ENERGY: 365100 3823.4863 6598.5058 5419.7973 1216.2527 -42.5359 -1218.4920 0.0000 36595.3683 7299.5292 59691.9117 303.5275 52392.3825 59754.3851 301.1072 PRESSURE: 365200 0 0 0 0 0 0 0 0 0 GPRESSURE: 365200 0 0 0 0 0 0 0 0 0 PRESSAVG: 365200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365200 0 0 0 0 0 0 0 0 0 ENERGY: 365200 3930.8260 6632.7231 5377.8245 1231.5018 -44.1332 -1201.2433 0.0000 36609.4979 7171.8564 59708.8531 298.2187 52536.9967 59764.1843 300.8471 PRESSURE: 365300 0 0 0 0 0 0 0 0 0 GPRESSURE: 365300 0 0 0 0 0 0 0 0 0 PRESSAVG: 365300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365300 0 0 0 0 0 0 0 0 0 ENERGY: 365300 3956.9086 6572.1073 5390.3658 1250.6084 -42.6890 -1314.9295 0.0000 36633.7149 7211.6524 59657.7389 299.8735 52446.0865 59716.9799 299.8729 PRESSURE: 365400 0 0 0 0 0 0 0 0 0 GPRESSURE: 365400 0 0 0 0 0 0 0 0 0 PRESSAVG: 365400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365400 0 0 0 0 0 0 0 0 0 ENERGY: 365400 3905.7717 6552.0184 5354.0787 1257.0136 -44.4337 -1318.5418 0.0000 36639.6739 7322.2716 59667.8524 304.4732 52345.5808 59733.8276 300.4386 PRESSURE: 365500 0 0 0 0 0 0 0 0 0 GPRESSURE: 365500 0 0 0 0 0 0 0 0 0 PRESSAVG: 365500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365500 0 0 0 0 0 0 0 0 0 ENERGY: 365500 3896.9140 6661.3639 5383.7938 1239.0466 -45.8862 -1294.5881 0.0000 36651.6386 7141.3979 59633.6805 296.9521 52492.2826 59698.9462 299.9744 PRESSURE: 365600 0 0 0 0 0 0 0 0 0 GPRESSURE: 365600 0 0 0 0 0 0 0 0 0 PRESSAVG: 365600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365600 0 0 0 0 0 0 0 0 0 ENERGY: 365600 3942.6600 6568.2977 5395.0279 1259.1436 -47.1207 -1292.9483 0.0000 36610.6400 7166.2516 59601.9518 297.9856 52435.7002 59672.0443 298.6176 PRESSURE: 365700 0 0 0 0 0 0 0 0 0 GPRESSURE: 365700 0 0 0 0 0 0 0 0 0 PRESSAVG: 365700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365700 0 0 0 0 0 0 0 0 0 ENERGY: 365700 3917.2106 6592.3954 5369.9272 1260.4126 -46.1834 -1278.4594 0.0000 36595.4291 7241.4472 59652.1794 301.1124 52410.7321 59713.2396 299.5241 PRESSURE: 365800 0 0 0 0 0 0 0 0 0 GPRESSURE: 365800 0 0 0 0 0 0 0 0 0 PRESSAVG: 365800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365800 0 0 0 0 0 0 0 0 0 ENERGY: 365800 3982.0259 6766.3369 5398.3619 1200.1160 -44.7890 -1391.8018 0.0000 36626.3347 7191.4648 59728.0494 299.0340 52536.5847 59790.2282 300.5081 PRESSURE: 365900 0 0 0 0 0 0 0 0 0 GPRESSURE: 365900 0 0 0 0 0 0 0 0 0 PRESSAVG: 365900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365900 0 0 0 0 0 0 0 0 0 ENERGY: 365900 3900.6086 6501.1110 5409.2064 1227.2768 -46.6003 -1342.2677 0.0000 36640.3967 7335.1557 59624.8871 305.0089 52289.7314 59689.4691 300.6836 PRESSURE: 366000 0 0 0 0 0 0 0 0 0 GPRESSURE: 366000 0 0 0 0 0 0 0 0 0 PRESSAVG: 366000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366000 0 0 0 0 0 0 0 0 0 TIMING: 366000 CPU: 7468.64, 0.020453/step Wall: 7500.89, 0.020629/step, 0.779316 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 366000 3972.9972 6587.7128 5440.9941 1213.6483 -44.8191 -1327.2032 0.0000 36648.4137 7202.6976 59694.4414 299.5011 52491.7438 59752.5282 300.0921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 366000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 366000 WRITING COORDINATES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366100 0 0 0 0 0 0 0 0 0 GPRESSURE: 366100 0 0 0 0 0 0 0 0 0 PRESSAVG: 366100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366100 0 0 0 0 0 0 0 0 0 ENERGY: 366100 3898.9447 6542.2834 5419.5081 1233.0066 -45.7955 -1289.2430 0.0000 36617.2751 7236.5202 59612.4997 300.9075 52375.9795 59679.1455 300.2878 PRESSURE: 366200 0 0 0 0 0 0 0 0 0 GPRESSURE: 366200 0 0 0 0 0 0 0 0 0 PRESSAVG: 366200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366200 0 0 0 0 0 0 0 0 0 ENERGY: 366200 3908.2186 6592.9083 5459.1975 1189.7615 -46.2661 -1292.4671 0.0000 36625.2459 7212.4243 59649.0230 299.9056 52436.5987 59709.7855 298.9415 PRESSURE: 366300 0 0 0 0 0 0 0 0 0 GPRESSURE: 366300 0 0 0 0 0 0 0 0 0 PRESSAVG: 366300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366300 0 0 0 0 0 0 0 0 0 ENERGY: 366300 3898.0134 6601.5142 5398.9210 1271.7638 -45.3805 -1270.0873 0.0000 36626.0928 7187.9859 59668.8232 298.8894 52480.8373 59729.1679 300.3673 PRESSURE: 366400 0 0 0 0 0 0 0 0 0 GPRESSURE: 366400 0 0 0 0 0 0 0 0 0 PRESSAVG: 366400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366400 0 0 0 0 0 0 0 0 0 ENERGY: 366400 3920.5371 6635.7738 5441.4638 1209.2530 -44.1109 -1343.4107 0.0000 36622.8073 7280.0122 59722.3256 302.7160 52442.3134 59783.4888 300.7398 PRESSURE: 366500 0 0 0 0 0 0 0 0 0 GPRESSURE: 366500 0 0 0 0 0 0 0 0 0 PRESSAVG: 366500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366500 0 0 0 0 0 0 0 0 0 ENERGY: 366500 3947.5695 6597.9459 5443.5189 1249.5371 -42.9976 -1375.7986 0.0000 36624.4647 7245.2546 59689.4946 301.2707 52444.2401 59756.3411 301.1395 PRESSURE: 366600 0 0 0 0 0 0 0 0 0 GPRESSURE: 366600 0 0 0 0 0 0 0 0 0 PRESSAVG: 366600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366600 0 0 0 0 0 0 0 0 0 ENERGY: 366600 3805.0187 6740.6144 5427.6794 1195.4731 -45.3196 -1300.8328 0.0000 36606.5153 7341.6651 59770.8136 305.2796 52429.1485 59829.6550 302.2029 PRESSURE: 366700 0 0 0 0 0 0 0 0 0 GPRESSURE: 366700 0 0 0 0 0 0 0 0 0 PRESSAVG: 366700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366700 0 0 0 0 0 0 0 0 0 ENERGY: 366700 3961.3251 6629.8578 5439.9758 1210.7583 -43.8435 -1301.7736 0.0000 36599.0368 7172.3307 59667.6675 298.2384 52495.3368 59727.4419 302.0490 PRESSURE: 366800 0 0 0 0 0 0 0 0 0 GPRESSURE: 366800 0 0 0 0 0 0 0 0 0 PRESSAVG: 366800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366800 0 0 0 0 0 0 0 0 0 ENERGY: 366800 3915.8165 6638.2842 5413.2511 1236.7695 -43.4765 -1320.7396 0.0000 36590.7231 7257.2119 59687.8402 301.7679 52430.6283 59753.9961 300.5763 PRESSURE: 366900 0 0 0 0 0 0 0 0 0 GPRESSURE: 366900 0 0 0 0 0 0 0 0 0 PRESSAVG: 366900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366900 0 0 0 0 0 0 0 0 0 ENERGY: 366900 3902.9444 6595.0548 5407.4754 1270.4456 -43.8980 -1367.1479 0.0000 36611.3728 7318.8273 59695.0744 304.3300 52376.2471 59761.2233 301.4247 PRESSURE: 367000 0 0 0 0 0 0 0 0 0 GPRESSURE: 367000 0 0 0 0 0 0 0 0 0 PRESSAVG: 367000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367000 0 0 0 0 0 0 0 0 0 TIMING: 367000 CPU: 7489.14, 0.0204933/step Wall: 7521.46, 0.0205702/step, 0.771383 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 367000 3894.5456 6584.3687 5377.4420 1235.3089 -46.8941 -1257.8854 0.0000 36613.9129 7291.8293 59692.6278 303.2074 52400.7985 59754.7873 302.4541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 367000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 367000 WRITING COORDINATES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 367100 0 0 0 0 0 0 0 0 0 GPRESSURE: 367100 0 0 0 0 0 0 0 0 0 PRESSAVG: 367100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367100 0 0 0 0 0 0 0 0 0 ENERGY: 367100 3863.0352 6667.8602 5425.8226 1213.5548 -44.9940 -1342.6924 0.0000 36607.9923 7269.0232 59659.6020 302.2590 52390.5788 59723.1186 300.9871 PRESSURE: 367200 0 0 0 0 0 0 0 0 0 GPRESSURE: 367200 0 0 0 0 0 0 0 0 0 PRESSAVG: 367200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367200 0 0 0 0 0 0 0 0 0 ENERGY: 367200 3889.2213 6641.9481 5466.6780 1246.7801 -45.9130 -1345.9346 0.0000 36607.4064 7263.2626 59723.4489 302.0195 52460.1863 59789.9999 301.7760 PRESSURE: 367300 0 0 0 0 0 0 0 0 0 GPRESSURE: 367300 0 0 0 0 0 0 0 0 0 PRESSAVG: 367300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367300 0 0 0 0 0 0 0 0 0 ENERGY: 367300 3874.9685 6630.5312 5421.3913 1215.7000 -46.4653 -1264.0060 0.0000 36610.5034 7254.2410 59696.8641 301.6444 52442.6231 59755.1559 302.0656 PRESSURE: 367400 0 0 0 0 0 0 0 0 0 GPRESSURE: 367400 0 0 0 0 0 0 0 0 0 PRESSAVG: 367400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367400 0 0 0 0 0 0 0 0 0 ENERGY: 367400 3848.5863 6565.8711 5471.5999 1215.5627 -46.3639 -1286.7076 0.0000 36614.9372 7223.9612 59607.4469 300.3853 52383.4858 59666.7750 300.2736 PRESSURE: 367500 0 0 0 0 0 0 0 0 0 GPRESSURE: 367500 0 0 0 0 0 0 0 0 0 PRESSAVG: 367500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367500 0 0 0 0 0 0 0 0 0 ENERGY: 367500 3918.4656 6623.0254 5387.5945 1251.0517 -49.4065 -1314.7213 0.0000 36625.4219 7149.9353 59591.3665 297.3072 52441.4312 59655.0223 300.1595 PRESSURE: 367600 0 0 0 0 0 0 0 0 0 GPRESSURE: 367600 0 0 0 0 0 0 0 0 0 PRESSAVG: 367600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367600 0 0 0 0 0 0 0 0 0 ENERGY: 367600 3953.7378 6560.8350 5434.8716 1245.3732 -47.8882 -1332.2235 0.0000 36636.5652 7225.1344 59676.4056 300.4341 52451.2712 59746.6111 300.5303 PRESSURE: 367700 0 0 0 0 0 0 0 0 0 GPRESSURE: 367700 0 0 0 0 0 0 0 0 0 PRESSAVG: 367700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367700 0 0 0 0 0 0 0 0 0 ENERGY: 367700 3954.6224 6552.7158 5416.0165 1241.0635 -46.8162 -1356.6088 0.0000 36648.5982 7253.0689 59662.6602 301.5956 52409.5913 59724.9759 299.8545 PRESSURE: 367800 0 0 0 0 0 0 0 0 0 GPRESSURE: 367800 0 0 0 0 0 0 0 0 0 PRESSAVG: 367800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367800 0 0 0 0 0 0 0 0 0 ENERGY: 367800 3925.9250 6723.0884 5385.0388 1206.6751 -46.3206 -1258.4341 0.0000 36615.5938 7172.9173 59724.4839 298.2628 52551.5665 59781.1383 301.1470 PRESSURE: 367900 0 0 0 0 0 0 0 0 0 GPRESSURE: 367900 0 0 0 0 0 0 0 0 0 PRESSAVG: 367900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367900 0 0 0 0 0 0 0 0 0 ENERGY: 367900 3919.0411 6633.7417 5450.8665 1251.1829 -46.0322 -1279.1106 0.0000 36625.7163 7252.3326 59807.7383 301.5650 52555.4057 59868.2283 303.0138 PRESSURE: 368000 0 0 0 0 0 0 0 0 0 GPRESSURE: 368000 0 0 0 0 0 0 0 0 0 PRESSAVG: 368000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368000 0 0 0 0 0 0 0 0 0 TIMING: 368000 CPU: 7509.62, 0.0204796/step Wall: 7542.02, 0.0205572/step, 0.765186 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 368000 3860.8823 6594.3327 5418.4838 1198.8833 -46.5550 -1278.9281 0.0000 36617.3251 7280.6843 59645.1084 302.7439 52364.4241 59713.0827 303.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 368000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 368000 WRITING COORDINATES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 368100 0 0 0 0 0 0 0 0 0 GPRESSURE: 368100 0 0 0 0 0 0 0 0 0 PRESSAVG: 368100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368100 0 0 0 0 0 0 0 0 0 ENERGY: 368100 3941.5540 6663.1160 5405.0840 1202.2045 -45.9678 -1321.9264 0.0000 36650.7300 7154.8920 59649.6862 297.5133 52494.7942 59707.5273 299.9216 PRESSURE: 368200 0 0 0 0 0 0 0 0 0 GPRESSURE: 368200 0 0 0 0 0 0 0 0 0 PRESSAVG: 368200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368200 0 0 0 0 0 0 0 0 0 ENERGY: 368200 3900.7404 6650.1307 5459.0652 1261.7046 -47.3267 -1359.0651 0.0000 36648.7681 7173.7929 59687.8102 298.2992 52514.0173 59749.3254 299.7899 LDB: ============= START OF LOAD BALANCING ============== 7548.3 LDB: ============== END OF LOAD BALANCING =============== 7548.3 LDB: =============== DONE WITH MIGRATION ================ 7548.3 PRESSURE: 368300 0 0 0 0 0 0 0 0 0 GPRESSURE: 368300 0 0 0 0 0 0 0 0 0 PRESSAVG: 368300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368300 0 0 0 0 0 0 0 0 0 ENERGY: 368300 3939.7951 6604.7160 5444.8341 1237.1782 -43.3945 -1347.5939 0.0000 36668.9870 7231.2550 59735.7770 300.6886 52504.5220 59795.0348 301.1467 LDB: ============= START OF LOAD BALANCING ============== 7550.37 LDB: ============== END OF LOAD BALANCING =============== 7550.37 LDB: =============== DONE WITH MIGRATION ================ 7550.37 PRESSURE: 368400 0 0 0 0 0 0 0 0 0 GPRESSURE: 368400 0 0 0 0 0 0 0 0 0 PRESSAVG: 368400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368400 0 0 0 0 0 0 0 0 0 ENERGY: 368400 3997.7730 6515.2266 5436.2284 1260.9551 -44.4108 -1309.4745 0.0000 36677.5705 7190.1164 59723.9848 298.9780 52533.8684 59786.6329 301.5695 PRESSURE: 368500 0 0 0 0 0 0 0 0 0 GPRESSURE: 368500 0 0 0 0 0 0 0 0 0 PRESSAVG: 368500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368500 0 0 0 0 0 0 0 0 0 ENERGY: 368500 3943.0306 6592.8877 5447.1031 1222.6485 -44.5387 -1371.7455 0.0000 36664.6581 7251.2048 59705.2487 301.5181 52454.0439 59773.5726 300.6265 PRESSURE: 368600 0 0 0 0 0 0 0 0 0 GPRESSURE: 368600 0 0 0 0 0 0 0 0 0 PRESSAVG: 368600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368600 0 0 0 0 0 0 0 0 0 ENERGY: 368600 3885.8903 6569.6380 5391.7021 1229.5782 -45.1332 -1274.6889 0.0000 36648.4794 7286.5874 59692.0534 302.9894 52405.4660 59756.7160 300.0013 PRESSURE: 368700 0 0 0 0 0 0 0 0 0 GPRESSURE: 368700 0 0 0 0 0 0 0 0 0 PRESSAVG: 368700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368700 0 0 0 0 0 0 0 0 0 ENERGY: 368700 3970.1022 6528.6114 5435.3748 1226.3773 -43.5380 -1235.5651 0.0000 36649.5089 7205.8578 59736.7294 299.6325 52530.8716 59791.8259 301.0197 PRESSURE: 368800 0 0 0 0 0 0 0 0 0 GPRESSURE: 368800 0 0 0 0 0 0 0 0 0 PRESSAVG: 368800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368800 0 0 0 0 0 0 0 0 0 ENERGY: 368800 3946.9407 6669.1674 5383.6221 1261.9718 -45.4239 -1348.7994 0.0000 36630.7958 7235.0183 59733.2928 300.8451 52498.2746 59795.7925 301.9031 PRESSURE: 368900 0 0 0 0 0 0 0 0 0 GPRESSURE: 368900 0 0 0 0 0 0 0 0 0 PRESSAVG: 368900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368900 0 0 0 0 0 0 0 0 0 ENERGY: 368900 3943.1399 6654.1760 5453.2600 1212.5312 -44.3625 -1287.3530 0.0000 36607.3406 7222.0468 59760.7788 300.3057 52538.7320 59824.8838 303.0394 PRESSURE: 369000 0 0 0 0 0 0 0 0 0 GPRESSURE: 369000 0 0 0 0 0 0 0 0 0 PRESSAVG: 369000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369000 0 0 0 0 0 0 0 0 0 TIMING: 369000 CPU: 7530.06, 0.0204434/step Wall: 7562.56, 0.0205393/step, 0.758813 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 369000 4015.9061 6579.7632 5411.3861 1235.3786 -45.1983 -1350.0660 0.0000 36647.6832 7172.1232 59666.9760 298.2298 52494.8528 59727.6789 301.7869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 369000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 369000 WRITING COORDINATES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 369100 0 0 0 0 0 0 0 0 0 GPRESSURE: 369100 0 0 0 0 0 0 0 0 0 PRESSAVG: 369100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369100 0 0 0 0 0 0 0 0 0 ENERGY: 369100 3909.7622 6577.7249 5437.7451 1280.4213 -44.6607 -1344.0649 0.0000 36647.0958 7144.2911 59608.3148 297.0725 52464.0237 59676.6988 299.8990 PRESSURE: 369200 0 0 0 0 0 0 0 0 0 GPRESSURE: 369200 0 0 0 0 0 0 0 0 0 PRESSAVG: 369200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369200 0 0 0 0 0 0 0 0 0 ENERGY: 369200 3942.2729 6553.0908 5433.4346 1230.1231 -45.2329 -1369.4315 0.0000 36641.2959 7157.1207 59542.6736 297.6059 52385.5530 59602.2648 298.8345 PRESSURE: 369300 0 0 0 0 0 0 0 0 0 GPRESSURE: 369300 0 0 0 0 0 0 0 0 0 PRESSAVG: 369300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369300 0 0 0 0 0 0 0 0 0 ENERGY: 369300 3871.8336 6531.4610 5453.5971 1239.9686 -44.2380 -1338.6231 0.0000 36655.8900 7188.7348 59558.6241 298.9205 52369.8892 59624.6558 298.9513 PRESSURE: 369400 0 0 0 0 0 0 0 0 0 GPRESSURE: 369400 0 0 0 0 0 0 0 0 0 PRESSAVG: 369400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369400 0 0 0 0 0 0 0 0 0 ENERGY: 369400 3932.8974 6543.5733 5405.5230 1181.6521 -43.2699 -1329.8563 0.0000 36666.0535 7092.6817 59449.2548 294.9264 52356.5732 59502.2502 297.6063 PRESSURE: 369500 0 0 0 0 0 0 0 0 0 GPRESSURE: 369500 0 0 0 0 0 0 0 0 0 PRESSAVG: 369500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369500 0 0 0 0 0 0 0 0 0 ENERGY: 369500 3911.8698 6557.4506 5366.3508 1218.5477 -44.9654 -1309.1758 0.0000 36606.9629 7115.0449 59422.0856 295.8563 52307.0406 59488.1129 295.4237 PRESSURE: 369600 0 0 0 0 0 0 0 0 0 GPRESSURE: 369600 0 0 0 0 0 0 0 0 0 PRESSAVG: 369600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369600 0 0 0 0 0 0 0 0 0 ENERGY: 369600 3895.6633 6513.3549 5400.6581 1225.3055 -44.0700 -1307.6338 0.0000 36584.9527 7224.2122 59492.4428 300.3957 52268.2307 59556.2775 295.5275 PRESSURE: 369700 0 0 0 0 0 0 0 0 0 GPRESSURE: 369700 0 0 0 0 0 0 0 0 0 PRESSAVG: 369700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369700 0 0 0 0 0 0 0 0 0 ENERGY: 369700 3916.3016 6620.7512 5422.3384 1219.1699 -44.6272 -1383.6106 0.0000 36624.3295 7091.3581 59466.0110 294.8714 52374.6528 59532.8572 297.7760 PRESSURE: 369800 0 0 0 0 0 0 0 0 0 GPRESSURE: 369800 0 0 0 0 0 0 0 0 0 PRESSAVG: 369800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369800 0 0 0 0 0 0 0 0 0 ENERGY: 369800 3964.5405 6536.9890 5425.9241 1231.7524 -42.4919 -1304.2217 0.0000 36608.6965 7143.6661 59564.8551 297.0465 52421.1890 59628.0616 296.6343 PRESSURE: 369900 0 0 0 0 0 0 0 0 0 GPRESSURE: 369900 0 0 0 0 0 0 0 0 0 PRESSAVG: 369900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369900 0 0 0 0 0 0 0 0 0 ENERGY: 369900 3842.4536 6645.2969 5370.8981 1262.3579 -44.0477 -1303.7340 0.0000 36619.7863 7202.5228 59595.5339 299.4938 52393.0111 59657.4211 299.1317 PRESSURE: 370000 0 0 0 0 0 0 0 0 0 GPRESSURE: 370000 0 0 0 0 0 0 0 0 0 PRESSAVG: 370000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370000 0 0 0 0 0 0 0 0 0 TIMING: 370000 CPU: 7550.47, 0.0204106/step Wall: 7583.06, 0.0205034/step, 0.751793 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370000 3889.4754 6554.2988 5422.1890 1237.6260 -43.2913 -1232.1659 0.0000 36633.3250 7214.4686 59675.9255 299.9906 52461.4570 59734.3061 300.0541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 370100 0 0 0 0 0 0 0 0 0 GPRESSURE: 370100 0 0 0 0 0 0 0 0 0 PRESSAVG: 370100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370100 0 0 0 0 0 0 0 0 0 ENERGY: 370100 3852.4861 6648.1423 5408.5768 1215.3035 -43.6617 -1333.1626 0.0000 36619.7308 7246.0577 59613.4729 301.3041 52367.4152 59676.3265 299.8651 PRESSURE: 370200 0 0 0 0 0 0 0 0 0 GPRESSURE: 370200 0 0 0 0 0 0 0 0 0 PRESSAVG: 370200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370200 0 0 0 0 0 0 0 0 0 ENERGY: 370200 3888.0068 6775.4860 5413.6624 1182.3046 -43.3546 -1398.0737 0.0000 36617.8852 7188.1104 59624.0272 298.8945 52435.9168 59685.3378 301.0130 PRESSURE: 370300 0 0 0 0 0 0 0 0 0 GPRESSURE: 370300 0 0 0 0 0 0 0 0 0 PRESSAVG: 370300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370300 0 0 0 0 0 0 0 0 0 ENERGY: 370300 3954.7197 6635.3505 5416.4049 1217.9364 -42.2577 -1359.5973 0.0000 36635.8933 7184.4935 59642.9434 298.7441 52458.4499 59704.5940 300.0069 PRESSURE: 370400 0 0 0 0 0 0 0 0 0 GPRESSURE: 370400 0 0 0 0 0 0 0 0 0 PRESSAVG: 370400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370400 0 0 0 0 0 0 0 0 0 ENERGY: 370400 3891.4408 6602.1929 5389.1307 1276.5949 -43.7247 -1363.2951 0.0000 36625.0481 7227.1419 59604.5296 300.5175 52377.3876 59668.4505 299.4002 PRESSURE: 370500 0 0 0 0 0 0 0 0 0 GPRESSURE: 370500 0 0 0 0 0 0 0 0 0 PRESSAVG: 370500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370500 0 0 0 0 0 0 0 0 0 ENERGY: 370500 3984.4242 6576.5574 5374.1290 1262.0132 -43.8950 -1315.7000 0.0000 36632.5658 7103.6952 59573.7898 295.3844 52470.0945 59632.3265 299.8338 PRESSURE: 370600 0 0 0 0 0 0 0 0 0 GPRESSURE: 370600 0 0 0 0 0 0 0 0 0 PRESSAVG: 370600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370600 0 0 0 0 0 0 0 0 0 ENERGY: 370600 3918.9224 6616.4020 5397.4941 1204.0024 -45.5184 -1358.5878 0.0000 36646.5388 7202.5448 59581.7984 299.4947 52379.2536 59642.7594 297.2174 PRESSURE: 370700 0 0 0 0 0 0 0 0 0 GPRESSURE: 370700 0 0 0 0 0 0 0 0 0 PRESSAVG: 370700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370700 0 0 0 0 0 0 0 0 0 ENERGY: 370700 3858.5341 6570.4979 5383.3456 1227.1119 -45.5173 -1329.4774 0.0000 36661.2223 7226.9096 59552.6267 300.5079 52325.7170 59616.5854 298.6577 PRESSURE: 370800 0 0 0 0 0 0 0 0 0 GPRESSURE: 370800 0 0 0 0 0 0 0 0 0 PRESSAVG: 370800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370800 0 0 0 0 0 0 0 0 0 ENERGY: 370800 3860.6003 6479.3684 5435.7066 1239.7948 -44.6737 -1243.1316 0.0000 36642.5689 7172.7452 59542.9788 298.2556 52370.2336 59602.9045 297.8604 PRESSURE: 370900 0 0 0 0 0 0 0 0 0 GPRESSURE: 370900 0 0 0 0 0 0 0 0 0 PRESSAVG: 370900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370900 0 0 0 0 0 0 0 0 0 ENERGY: 370900 3895.8772 6562.7506 5487.6317 1270.4956 -44.7822 -1364.2238 0.0000 36661.4338 7118.5011 59587.6840 296.0001 52469.1830 59649.1131 297.3841 PRESSURE: 371000 0 0 0 0 0 0 0 0 0 GPRESSURE: 371000 0 0 0 0 0 0 0 0 0 PRESSAVG: 371000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371000 0 0 0 0 0 0 0 0 0 TIMING: 371000 CPU: 7570.91, 0.0204427/step Wall: 7603.58, 0.0205206/step, 0.74672 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 371000 3930.3658 6484.9187 5390.3847 1293.3085 -45.3492 -1322.8773 0.0000 36647.1051 7200.9006 59578.7570 299.4264 52377.8563 59645.7623 298.8936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 371000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 371000 WRITING COORDINATES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371100 0 0 0 0 0 0 0 0 0 GPRESSURE: 371100 0 0 0 0 0 0 0 0 0 PRESSAVG: 371100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371100 0 0 0 0 0 0 0 0 0 ENERGY: 371100 3943.0684 6569.8423 5397.3497 1217.3788 -46.2165 -1304.4684 0.0000 36628.1549 7263.5949 59668.7042 302.0333 52405.1092 59735.8627 300.0047 PRESSURE: 371200 0 0 0 0 0 0 0 0 0 GPRESSURE: 371200 0 0 0 0 0 0 0 0 0 PRESSAVG: 371200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371200 0 0 0 0 0 0 0 0 0 ENERGY: 371200 3860.1414 6510.9169 5395.8630 1207.5469 -43.3853 -1267.5446 0.0000 36647.8642 7219.0002 59530.4028 300.1790 52311.4026 59598.2274 298.3493 PRESSURE: 371300 0 0 0 0 0 0 0 0 0 GPRESSURE: 371300 0 0 0 0 0 0 0 0 0 PRESSAVG: 371300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371300 0 0 0 0 0 0 0 0 0 ENERGY: 371300 3865.1912 6483.3352 5450.8649 1257.3951 -44.7030 -1299.5264 0.0000 36663.4560 7101.2356 59477.2485 295.2821 52376.0130 59542.9365 296.4501 PRESSURE: 371400 0 0 0 0 0 0 0 0 0 GPRESSURE: 371400 0 0 0 0 0 0 0 0 0 PRESSAVG: 371400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371400 0 0 0 0 0 0 0 0 0 ENERGY: 371400 3892.5438 6629.8664 5390.6182 1183.3557 -43.3393 -1358.8767 0.0000 36660.8711 7200.8233 59555.8625 299.4232 52355.0392 59620.0120 297.9450 PRESSURE: 371500 0 0 0 0 0 0 0 0 0 GPRESSURE: 371500 0 0 0 0 0 0 0 0 0 PRESSAVG: 371500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371500 0 0 0 0 0 0 0 0 0 ENERGY: 371500 3839.6049 6579.5148 5471.9091 1234.4234 -42.0054 -1359.6105 0.0000 36642.4980 7224.4368 59590.7711 300.4051 52366.3343 59657.8495 298.8938 PRESSURE: 371600 0 0 0 0 0 0 0 0 0 GPRESSURE: 371600 0 0 0 0 0 0 0 0 0 PRESSAVG: 371600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371600 0 0 0 0 0 0 0 0 0 ENERGY: 371600 3930.3100 6524.0652 5406.7978 1209.4342 -42.7660 -1343.8909 0.0000 36640.2949 7236.1686 59560.4137 300.8929 52324.2451 59627.3818 298.4311 PRESSURE: 371700 0 0 0 0 0 0 0 0 0 GPRESSURE: 371700 0 0 0 0 0 0 0 0 0 PRESSAVG: 371700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371700 0 0 0 0 0 0 0 0 0 ENERGY: 371700 3797.6776 6585.5510 5471.9000 1273.2569 -42.2988 -1334.2300 0.0000 36627.7658 7156.7111 59536.3336 297.5889 52379.6225 59603.7652 297.3757 PRESSURE: 371800 0 0 0 0 0 0 0 0 0 GPRESSURE: 371800 0 0 0 0 0 0 0 0 0 PRESSAVG: 371800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371800 0 0 0 0 0 0 0 0 0 ENERGY: 371800 3878.7000 6568.2785 5436.4391 1235.6131 -41.1690 -1336.6427 0.0000 36623.9562 7226.1935 59591.3687 300.4781 52365.1751 59656.0802 298.5964 PRESSURE: 371900 0 0 0 0 0 0 0 0 0 GPRESSURE: 371900 0 0 0 0 0 0 0 0 0 PRESSAVG: 371900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371900 0 0 0 0 0 0 0 0 0 ENERGY: 371900 3870.8367 6690.1812 5406.0375 1248.8487 -42.3011 -1308.4551 0.0000 36603.6520 7200.3529 59669.1528 299.4036 52468.7999 59732.6919 300.1540 PRESSURE: 372000 0 0 0 0 0 0 0 0 0 GPRESSURE: 372000 0 0 0 0 0 0 0 0 0 PRESSAVG: 372000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372000 0 0 0 0 0 0 0 0 0 TIMING: 372000 CPU: 7591.37, 0.0204551/step Wall: 7624.12, 0.0205338/step, 0.741498 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 372000 3918.0515 6614.8952 5369.0835 1280.5947 -42.5963 -1331.5455 0.0000 36624.1904 7115.5124 59548.1857 295.8758 52432.6733 59614.9496 298.6825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 372000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 372000 WRITING COORDINATES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 372100 0 0 0 0 0 0 0 0 0 GPRESSURE: 372100 0 0 0 0 0 0 0 0 0 PRESSAVG: 372100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372100 0 0 0 0 0 0 0 0 0 ENERGY: 372100 3938.5017 6602.8179 5441.7972 1241.4299 -43.1596 -1338.8517 0.0000 36637.4505 7114.0697 59594.0557 295.8158 52479.9860 59657.1298 297.7258 PRESSURE: 372200 0 0 0 0 0 0 0 0 0 GPRESSURE: 372200 0 0 0 0 0 0 0 0 0 PRESSAVG: 372200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372200 0 0 0 0 0 0 0 0 0 ENERGY: 372200 3904.7259 6664.4408 5414.0444 1237.2159 -44.5681 -1357.1158 0.0000 36623.5351 7109.5500 59551.8283 295.6279 52442.2782 59613.6777 297.9534 LDB: ============= START OF LOAD BALANCING ============== 7630.41 LDB: ============== END OF LOAD BALANCING =============== 7630.41 LDB: =============== DONE WITH MIGRATION ================ 7630.41 PRESSURE: 372300 0 0 0 0 0 0 0 0 0 GPRESSURE: 372300 0 0 0 0 0 0 0 0 0 PRESSAVG: 372300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372300 0 0 0 0 0 0 0 0 0 ENERGY: 372300 3911.6358 6600.1214 5437.6629 1245.4550 -45.1638 -1314.4119 0.0000 36623.8073 7155.3085 59614.4152 297.5306 52459.1067 59680.5416 298.2156 LDB: ============= START OF LOAD BALANCING ============== 7632.48 LDB: ============== END OF LOAD BALANCING =============== 7632.48 LDB: =============== DONE WITH MIGRATION ================ 7632.48 PRESSURE: 372400 0 0 0 0 0 0 0 0 0 GPRESSURE: 372400 0 0 0 0 0 0 0 0 0 PRESSAVG: 372400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372400 0 0 0 0 0 0 0 0 0 ENERGY: 372400 3825.5461 6606.0084 5411.4200 1224.7667 -45.5400 -1274.3011 0.0000 36633.2692 7210.8069 59591.9762 299.8383 52381.1694 59653.9734 298.6826 PRESSURE: 372500 0 0 0 0 0 0 0 0 0 GPRESSURE: 372500 0 0 0 0 0 0 0 0 0 PRESSAVG: 372500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372500 0 0 0 0 0 0 0 0 0 ENERGY: 372500 3879.6527 6502.8229 5455.6010 1236.7773 -45.4388 -1240.4129 0.0000 36628.1422 7187.1857 59604.3300 298.8561 52417.1443 59666.0351 298.4317 PRESSURE: 372600 0 0 0 0 0 0 0 0 0 GPRESSURE: 372600 0 0 0 0 0 0 0 0 0 PRESSAVG: 372600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372600 0 0 0 0 0 0 0 0 0 ENERGY: 372600 3947.6602 6667.9304 5385.1118 1240.2911 -46.3679 -1361.2499 0.0000 36664.0747 7144.7965 59642.2469 297.0935 52497.4504 59709.5430 299.0958 PRESSURE: 372700 0 0 0 0 0 0 0 0 0 GPRESSURE: 372700 0 0 0 0 0 0 0 0 0 PRESSAVG: 372700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372700 0 0 0 0 0 0 0 0 0 ENERGY: 372700 3933.2678 6528.6576 5412.6085 1267.1384 -45.9864 -1334.0072 0.0000 36636.7623 7139.1032 59537.5441 296.8567 52398.4409 59592.8740 298.2653 PRESSURE: 372800 0 0 0 0 0 0 0 0 0 GPRESSURE: 372800 0 0 0 0 0 0 0 0 0 PRESSAVG: 372800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372800 0 0 0 0 0 0 0 0 0 ENERGY: 372800 3917.0724 6553.1204 5398.1429 1217.0683 -44.0190 -1243.2946 0.0000 36609.8112 7142.9862 59550.8879 297.0182 52407.9016 59618.5415 297.5636 PRESSURE: 372900 0 0 0 0 0 0 0 0 0 GPRESSURE: 372900 0 0 0 0 0 0 0 0 0 PRESSAVG: 372900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372900 0 0 0 0 0 0 0 0 0 ENERGY: 372900 3848.6763 6672.9295 5326.3483 1241.3201 -43.9889 -1300.8885 0.0000 36611.0004 7252.7406 59608.1380 301.5820 52355.3973 59674.9954 299.7439 PRESSURE: 373000 0 0 0 0 0 0 0 0 0 GPRESSURE: 373000 0 0 0 0 0 0 0 0 0 PRESSAVG: 373000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373000 0 0 0 0 0 0 0 0 0 TIMING: 373000 CPU: 7611.78, 0.0204139/step Wall: 7644.64, 0.0205202/step, 0.735308 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 373000 3812.4163 6617.8223 5412.0654 1266.4138 -45.0505 -1274.6165 0.0000 36614.2352 7218.4306 59621.7166 300.1553 52403.2860 59688.8883 299.2957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 373000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 373000 WRITING COORDINATES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 373100 0 0 0 0 0 0 0 0 0 GPRESSURE: 373100 0 0 0 0 0 0 0 0 0 PRESSAVG: 373100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373100 0 0 0 0 0 0 0 0 0 ENERGY: 373100 3917.8626 6611.4968 5423.1898 1197.7748 -47.1563 -1365.8585 0.0000 36636.7314 7181.4146 59555.4551 298.6161 52374.0405 59624.4846 298.9611 PRESSURE: 373200 0 0 0 0 0 0 0 0 0 GPRESSURE: 373200 0 0 0 0 0 0 0 0 0 PRESSAVG: 373200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373200 0 0 0 0 0 0 0 0 0 ENERGY: 373200 3930.6848 6599.2915 5392.7407 1201.9191 -46.8365 -1334.7570 0.0000 36640.0744 7174.8788 59557.9958 298.3443 52383.1171 59624.9918 298.0830 PRESSURE: 373300 0 0 0 0 0 0 0 0 0 GPRESSURE: 373300 0 0 0 0 0 0 0 0 0 PRESSAVG: 373300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373300 0 0 0 0 0 0 0 0 0 ENERGY: 373300 3927.3256 6543.1656 5433.8644 1239.9174 -44.6006 -1252.2609 0.0000 36636.1545 7153.4385 59637.0045 297.4528 52483.5661 59693.1531 299.3390 PRESSURE: 373400 0 0 0 0 0 0 0 0 0 GPRESSURE: 373400 0 0 0 0 0 0 0 0 0 PRESSAVG: 373400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373400 0 0 0 0 0 0 0 0 0 ENERGY: 373400 4001.1003 6555.9760 5420.7715 1243.9683 -46.3351 -1333.6509 0.0000 36637.8479 7188.7501 59668.4280 298.9211 52479.6779 59730.1116 300.1459 PRESSURE: 373500 0 0 0 0 0 0 0 0 0 GPRESSURE: 373500 0 0 0 0 0 0 0 0 0 PRESSAVG: 373500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373500 0 0 0 0 0 0 0 0 0 ENERGY: 373500 3932.4764 6532.3456 5389.3779 1259.1719 -46.4938 -1336.3129 0.0000 36660.6738 7230.8973 59622.1362 300.6737 52391.2389 59688.0805 299.3318 PRESSURE: 373600 0 0 0 0 0 0 0 0 0 GPRESSURE: 373600 0 0 0 0 0 0 0 0 0 PRESSAVG: 373600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373600 0 0 0 0 0 0 0 0 0 ENERGY: 373600 3910.9186 6572.2207 5388.3711 1229.3886 -45.6847 -1260.1278 0.0000 36642.2414 7224.8643 59662.1922 300.4228 52437.3279 59721.3889 300.2929 PRESSURE: 373700 0 0 0 0 0 0 0 0 0 GPRESSURE: 373700 0 0 0 0 0 0 0 0 0 PRESSAVG: 373700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373700 0 0 0 0 0 0 0 0 0 ENERGY: 373700 3935.6957 6571.1024 5444.8918 1211.1761 -46.0457 -1304.9413 0.0000 36598.5847 7189.9554 59600.4191 298.9713 52410.4637 59665.4988 299.5159 PRESSURE: 373800 0 0 0 0 0 0 0 0 0 GPRESSURE: 373800 0 0 0 0 0 0 0 0 0 PRESSAVG: 373800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373800 0 0 0 0 0 0 0 0 0 ENERGY: 373800 3938.6887 6655.0147 5414.2275 1235.5406 -46.8362 -1311.7964 0.0000 36605.8175 7206.9249 59697.5812 299.6769 52490.6563 59759.8754 300.2210 PRESSURE: 373900 0 0 0 0 0 0 0 0 0 GPRESSURE: 373900 0 0 0 0 0 0 0 0 0 PRESSAVG: 373900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373900 0 0 0 0 0 0 0 0 0 ENERGY: 373900 3926.1122 6655.3614 5433.9469 1186.6441 -46.5990 -1337.7991 0.0000 36618.2517 7272.5811 59708.4995 302.4070 52435.9184 59768.9859 300.7077 PRESSURE: 374000 0 0 0 0 0 0 0 0 0 GPRESSURE: 374000 0 0 0 0 0 0 0 0 0 PRESSAVG: 374000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374000 0 0 0 0 0 0 0 0 0 TIMING: 374000 CPU: 7632.19, 0.0204051/step Wall: 7665.12, 0.0204844/step, 0.728334 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 374000 3935.9260 6578.0784 5396.4154 1272.4516 -46.3026 -1301.7184 0.0000 36598.7157 7300.1990 59733.7652 303.5554 52433.5661 59790.8178 302.6222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 374000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 374000 WRITING COORDINATES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 374100 0 0 0 0 0 0 0 0 0 GPRESSURE: 374100 0 0 0 0 0 0 0 0 0 PRESSAVG: 374100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374100 0 0 0 0 0 0 0 0 0 ENERGY: 374100 3942.6228 6666.2493 5386.2103 1229.1740 -45.4394 -1324.6287 0.0000 36632.1164 7203.3626 59689.6672 299.5288 52486.3046 59752.8213 302.1855 PRESSURE: 374200 0 0 0 0 0 0 0 0 0 GPRESSURE: 374200 0 0 0 0 0 0 0 0 0 PRESSAVG: 374200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374200 0 0 0 0 0 0 0 0 0 ENERGY: 374200 3909.8547 6629.5122 5347.4529 1265.7687 -43.8221 -1338.7204 0.0000 36646.1374 7259.7618 59675.9453 301.8739 52416.1834 59740.0803 300.6609 PRESSURE: 374300 0 0 0 0 0 0 0 0 0 GPRESSURE: 374300 0 0 0 0 0 0 0 0 0 PRESSAVG: 374300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374300 0 0 0 0 0 0 0 0 0 ENERGY: 374300 3888.5831 6745.2336 5387.3210 1199.9875 -45.3687 -1281.9547 0.0000 36622.1805 7130.8091 59646.7914 296.5118 52515.9824 59706.2891 300.2791 PRESSURE: 374400 0 0 0 0 0 0 0 0 0 GPRESSURE: 374400 0 0 0 0 0 0 0 0 0 PRESSAVG: 374400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374400 0 0 0 0 0 0 0 0 0 ENERGY: 374400 3913.3659 6499.1826 5421.6622 1245.8227 -45.8023 -1320.9532 0.0000 36627.1545 7237.0710 59577.5034 300.9304 52340.4324 59642.4018 299.4808 PRESSURE: 374500 0 0 0 0 0 0 0 0 0 GPRESSURE: 374500 0 0 0 0 0 0 0 0 0 PRESSAVG: 374500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374500 0 0 0 0 0 0 0 0 0 ENERGY: 374500 3860.3559 6581.5974 5453.5020 1239.4426 -45.2318 -1299.8436 0.0000 36637.9322 7232.1821 59659.9368 300.7271 52427.7547 59724.5536 300.1781 PRESSURE: 374600 0 0 0 0 0 0 0 0 0 GPRESSURE: 374600 0 0 0 0 0 0 0 0 0 PRESSAVG: 374600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374600 0 0 0 0 0 0 0 0 0 ENERGY: 374600 3943.6761 6583.0130 5421.5794 1208.4940 -44.7799 -1347.9240 0.0000 36643.4224 7234.8254 59642.3065 300.8370 52407.4811 59708.8777 299.6199 PRESSURE: 374700 0 0 0 0 0 0 0 0 0 GPRESSURE: 374700 0 0 0 0 0 0 0 0 0 PRESSAVG: 374700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374700 0 0 0 0 0 0 0 0 0 ENERGY: 374700 3902.6909 6569.9925 5388.7324 1222.9890 -45.5110 -1312.0032 0.0000 36656.6344 7231.6245 59615.1496 300.7039 52383.5251 59677.6750 299.9125 PRESSURE: 374800 0 0 0 0 0 0 0 0 0 GPRESSURE: 374800 0 0 0 0 0 0 0 0 0 PRESSAVG: 374800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374800 0 0 0 0 0 0 0 0 0 ENERGY: 374800 3904.9500 6648.7493 5390.0895 1244.7499 -44.2981 -1310.7269 0.0000 36650.5082 7164.5766 59648.5986 297.9160 52484.0220 59712.5526 300.8362 PRESSURE: 374900 0 0 0 0 0 0 0 0 0 GPRESSURE: 374900 0 0 0 0 0 0 0 0 0 PRESSAVG: 374900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374900 0 0 0 0 0 0 0 0 0 ENERGY: 374900 3920.1577 6543.1674 5454.9200 1221.8586 -44.2212 -1261.2061 0.0000 36651.0349 7090.9177 59576.6290 294.8531 52485.7113 59642.0120 298.7689 PRESSURE: 375000 0 0 0 0 0 0 0 0 0 GPRESSURE: 375000 0 0 0 0 0 0 0 0 0 PRESSAVG: 375000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375000 0 0 0 0 0 0 0 0 0 TIMING: 375000 CPU: 7652.59, 0.0204035/step Wall: 7685.6, 0.0204792/step, 0.722461 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 375000 3934.3229 6516.1523 5438.3010 1222.9124 -45.7592 -1282.6033 0.0000 36652.9638 7098.2914 59534.5813 295.1597 52436.2899 59596.0592 297.6579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 375100 0 0 0 0 0 0 0 0 0 GPRESSURE: 375100 0 0 0 0 0 0 0 0 0 PRESSAVG: 375100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375100 0 0 0 0 0 0 0 0 0 ENERGY: 375100 3852.5071 6573.2509 5420.0847 1263.3223 -43.3664 -1270.7145 0.0000 36640.0033 7169.9847 59605.0721 298.1408 52435.0874 59675.9527 299.6596 PRESSURE: 375200 0 0 0 0 0 0 0 0 0 GPRESSURE: 375200 0 0 0 0 0 0 0 0 0 PRESSAVG: 375200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375200 0 0 0 0 0 0 0 0 0 ENERGY: 375200 3953.6527 6523.1888 5418.3302 1218.3432 -43.6931 -1342.0775 0.0000 36659.6959 7251.7917 59639.2318 301.5425 52387.4402 59698.7947 299.9544 PRESSURE: 375300 0 0 0 0 0 0 0 0 0 GPRESSURE: 375300 0 0 0 0 0 0 0 0 0 PRESSAVG: 375300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375300 0 0 0 0 0 0 0 0 0 ENERGY: 375300 3904.3110 6519.9423 5425.9668 1253.8559 -43.0825 -1262.1177 0.0000 36640.4307 7219.6237 59658.9302 300.2049 52439.3065 59722.9240 300.0590 PRESSURE: 375400 0 0 0 0 0 0 0 0 0 GPRESSURE: 375400 0 0 0 0 0 0 0 0 0 PRESSAVG: 375400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375400 0 0 0 0 0 0 0 0 0 ENERGY: 375400 3980.6366 6566.9090 5364.2077 1199.9203 -44.3072 -1282.1806 0.0000 36648.0165 7194.0290 59627.2314 299.1406 52433.2024 59687.0455 300.7891 PRESSURE: 375500 0 0 0 0 0 0 0 0 0 GPRESSURE: 375500 0 0 0 0 0 0 0 0 0 PRESSAVG: 375500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375500 0 0 0 0 0 0 0 0 0 ENERGY: 375500 3950.2373 6577.7006 5398.4587 1225.5916 -43.4709 -1268.4747 0.0000 36607.7140 7340.0158 59787.7725 305.2110 52447.7566 59848.8235 302.0179 PRESSURE: 375600 0 0 0 0 0 0 0 0 0 GPRESSURE: 375600 0 0 0 0 0 0 0 0 0 PRESSAVG: 375600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375600 0 0 0 0 0 0 0 0 0 ENERGY: 375600 3941.1565 6626.6701 5351.9956 1258.6084 -44.7569 -1285.9356 0.0000 36581.9411 7275.0685 59704.7477 302.5104 52429.6792 59763.5305 302.1533 PRESSURE: 375700 0 0 0 0 0 0 0 0 0 GPRESSURE: 375700 0 0 0 0 0 0 0 0 0 PRESSAVG: 375700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375700 0 0 0 0 0 0 0 0 0 ENERGY: 375700 3992.5303 6659.9309 5404.5526 1232.1929 -42.7958 -1349.8492 0.0000 36604.5625 7200.4707 59701.5949 299.4085 52501.1242 59764.2884 301.0835 PRESSURE: 375800 0 0 0 0 0 0 0 0 0 GPRESSURE: 375800 0 0 0 0 0 0 0 0 0 PRESSAVG: 375800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375800 0 0 0 0 0 0 0 0 0 ENERGY: 375800 3957.7306 6686.8045 5432.3272 1212.6277 -44.1865 -1392.8905 0.0000 36628.0225 7218.1747 59698.6103 300.1447 52480.4356 59762.3274 302.6188 PRESSURE: 375900 0 0 0 0 0 0 0 0 0 GPRESSURE: 375900 0 0 0 0 0 0 0 0 0 PRESSAVG: 375900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375900 0 0 0 0 0 0 0 0 0 ENERGY: 375900 3942.8444 6539.2421 5390.5695 1230.6271 -43.2992 -1263.1118 0.0000 36643.8013 7230.6014 59671.2749 300.6614 52440.6735 59737.1257 300.9078 PRESSURE: 376000 0 0 0 0 0 0 0 0 0 GPRESSURE: 376000 0 0 0 0 0 0 0 0 0 PRESSAVG: 376000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376000 0 0 0 0 0 0 0 0 0 TIMING: 376000 CPU: 7672.99, 0.0204011/step Wall: 7706.09, 0.0204895/step, 0.717132 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 376000 3930.3272 6630.5985 5432.8219 1235.3230 -43.3409 -1319.0883 0.0000 36647.2543 7267.7767 59781.6724 302.2072 52513.8957 59840.5696 302.1036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 376000 WRITING COORDINATES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376100 0 0 0 0 0 0 0 0 0 GPRESSURE: 376100 0 0 0 0 0 0 0 0 0 PRESSAVG: 376100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376100 0 0 0 0 0 0 0 0 0 ENERGY: 376100 3970.6890 6532.4703 5415.9516 1234.8718 -42.7638 -1314.7701 0.0000 36603.1435 7315.2519 59714.8441 304.1813 52399.5922 59777.8270 302.3007 PRESSURE: 376200 0 0 0 0 0 0 0 0 0 GPRESSURE: 376200 0 0 0 0 0 0 0 0 0 PRESSAVG: 376200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376200 0 0 0 0 0 0 0 0 0 ENERGY: 376200 3952.8765 6558.1464 5446.1052 1259.1184 -42.6502 -1278.8616 0.0000 36600.1826 7218.7823 59713.6997 300.1699 52494.9173 59782.8374 302.3079 LDB: ============= START OF LOAD BALANCING ============== 7712.36 LDB: ============== END OF LOAD BALANCING =============== 7712.36 LDB: =============== DONE WITH MIGRATION ================ 7712.36 PRESSURE: 376300 0 0 0 0 0 0 0 0 0 GPRESSURE: 376300 0 0 0 0 0 0 0 0 0 PRESSAVG: 376300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376300 0 0 0 0 0 0 0 0 0 ENERGY: 376300 3932.4318 6645.5534 5384.8151 1222.3818 -42.2492 -1316.0173 0.0000 36603.4616 7246.7232 59677.1006 301.3318 52430.3774 59738.2404 300.7907 LDB: ============= START OF LOAD BALANCING ============== 7714.42 LDB: ============== END OF LOAD BALANCING =============== 7714.42 LDB: =============== DONE WITH MIGRATION ================ 7714.42 PRESSURE: 376400 0 0 0 0 0 0 0 0 0 GPRESSURE: 376400 0 0 0 0 0 0 0 0 0 PRESSAVG: 376400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376400 0 0 0 0 0 0 0 0 0 ENERGY: 376400 3864.6286 6537.8791 5464.2803 1245.9475 -42.6149 -1254.5414 0.0000 36611.5552 7171.0482 59598.1827 298.1851 52427.1345 59659.6664 299.7445 PRESSURE: 376500 0 0 0 0 0 0 0 0 0 GPRESSURE: 376500 0 0 0 0 0 0 0 0 0 PRESSAVG: 376500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376500 0 0 0 0 0 0 0 0 0 ENERGY: 376500 3976.5249 6502.4426 5422.9941 1264.6079 -43.3366 -1354.0622 0.0000 36638.7528 7185.8765 59593.8001 298.8016 52407.9236 59660.1547 298.9118 PRESSURE: 376600 0 0 0 0 0 0 0 0 0 GPRESSURE: 376600 0 0 0 0 0 0 0 0 0 PRESSAVG: 376600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376600 0 0 0 0 0 0 0 0 0 ENERGY: 376600 3890.7089 6714.5662 5409.0890 1212.9682 -44.7977 -1330.9798 0.0000 36612.7924 7154.6155 59618.9628 297.5018 52464.3473 59683.0242 299.0999 PRESSURE: 376700 0 0 0 0 0 0 0 0 0 GPRESSURE: 376700 0 0 0 0 0 0 0 0 0 PRESSAVG: 376700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376700 0 0 0 0 0 0 0 0 0 ENERGY: 376700 3902.0016 6580.6389 5407.5903 1212.0532 -41.8598 -1311.9454 0.0000 36628.7608 7196.4923 59573.7320 299.2431 52377.2396 59635.5074 300.1086 PRESSURE: 376800 0 0 0 0 0 0 0 0 0 GPRESSURE: 376800 0 0 0 0 0 0 0 0 0 PRESSAVG: 376800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376800 0 0 0 0 0 0 0 0 0 ENERGY: 376800 3939.6390 6560.2235 5369.9266 1233.9265 -42.7755 -1333.3826 0.0000 36622.5660 7155.2311 59505.3546 297.5274 52350.1236 59568.9146 297.8224 PRESSURE: 376900 0 0 0 0 0 0 0 0 0 GPRESSURE: 376900 0 0 0 0 0 0 0 0 0 PRESSAVG: 376900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376900 0 0 0 0 0 0 0 0 0 ENERGY: 376900 3963.8915 6643.8991 5398.8504 1170.0350 -44.0205 -1343.3697 0.0000 36605.3207 7170.4175 59565.0239 298.1588 52394.6064 59620.9643 298.4813 PRESSURE: 377000 0 0 0 0 0 0 0 0 0 GPRESSURE: 377000 0 0 0 0 0 0 0 0 0 PRESSAVG: 377000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377000 0 0 0 0 0 0 0 0 0 TIMING: 377000 CPU: 7693.36, 0.0203721/step Wall: 7726.56, 0.0204741/step, 0.710905 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 377000 3874.4131 6608.7742 5393.1309 1231.9319 -44.0566 -1272.9210 0.0000 36619.5869 7197.5741 59608.4333 299.2881 52410.8592 59673.9360 298.4447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 377000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 377000 WRITING COORDINATES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 377100 0 0 0 0 0 0 0 0 0 GPRESSURE: 377100 0 0 0 0 0 0 0 0 0 PRESSAVG: 377100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377100 0 0 0 0 0 0 0 0 0 ENERGY: 377100 3918.7635 6459.1060 5452.9453 1230.0282 -44.1339 -1323.2496 0.0000 36635.0145 7251.2646 59579.7387 301.5206 52328.4741 59643.8332 298.6349 PRESSURE: 377200 0 0 0 0 0 0 0 0 0 GPRESSURE: 377200 0 0 0 0 0 0 0 0 0 PRESSAVG: 377200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377200 0 0 0 0 0 0 0 0 0 ENERGY: 377200 3952.5537 6539.9713 5457.3082 1232.5050 -44.2265 -1318.3699 0.0000 36635.2346 7142.2628 59597.2391 296.9881 52454.9763 59660.7633 298.7771 PRESSURE: 377300 0 0 0 0 0 0 0 0 0 GPRESSURE: 377300 0 0 0 0 0 0 0 0 0 PRESSAVG: 377300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377300 0 0 0 0 0 0 0 0 0 ENERGY: 377300 3939.9297 6522.0381 5445.3409 1259.6351 -45.7238 -1311.8144 0.0000 36640.9943 7124.7611 59575.1610 296.2604 52450.3998 59631.6608 298.6037 PRESSURE: 377400 0 0 0 0 0 0 0 0 0 GPRESSURE: 377400 0 0 0 0 0 0 0 0 0 PRESSAVG: 377400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377400 0 0 0 0 0 0 0 0 0 ENERGY: 377400 3933.9984 6553.7302 5376.6581 1199.9460 -44.7388 -1314.3917 0.0000 36609.3911 7210.4199 59525.0131 299.8222 52314.5932 59583.6810 297.8352 PRESSURE: 377500 0 0 0 0 0 0 0 0 0 GPRESSURE: 377500 0 0 0 0 0 0 0 0 0 PRESSAVG: 377500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377500 0 0 0 0 0 0 0 0 0 ENERGY: 377500 3890.9402 6507.7730 5397.5564 1249.5327 -46.0194 -1312.4804 0.0000 36623.8952 7198.7572 59509.9550 299.3372 52311.1979 59573.3446 299.0008 PRESSURE: 377600 0 0 0 0 0 0 0 0 0 GPRESSURE: 377600 0 0 0 0 0 0 0 0 0 PRESSAVG: 377600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377600 0 0 0 0 0 0 0 0 0 ENERGY: 377600 3922.9453 6643.3335 5410.2635 1202.3979 -47.7088 -1327.0291 0.0000 36604.8496 7152.8837 59561.9358 297.4297 52409.0520 59625.7409 298.4790 PRESSURE: 377700 0 0 0 0 0 0 0 0 0 GPRESSURE: 377700 0 0 0 0 0 0 0 0 0 PRESSAVG: 377700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377700 0 0 0 0 0 0 0 0 0 ENERGY: 377700 3916.4846 6567.7919 5379.9254 1211.4155 -47.0803 -1284.7073 0.0000 36610.2181 7129.6270 59483.6748 296.4627 52354.0478 59544.3694 297.3607 PRESSURE: 377800 0 0 0 0 0 0 0 0 0 GPRESSURE: 377800 0 0 0 0 0 0 0 0 0 PRESSAVG: 377800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377800 0 0 0 0 0 0 0 0 0 ENERGY: 377800 3936.1766 6580.2547 5432.6620 1211.1667 -46.8481 -1321.4904 0.0000 36624.0019 7191.0482 59606.9717 299.0167 52415.9234 59666.8712 298.6081 PRESSURE: 377900 0 0 0 0 0 0 0 0 0 GPRESSURE: 377900 0 0 0 0 0 0 0 0 0 PRESSAVG: 377900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377900 0 0 0 0 0 0 0 0 0 ENERGY: 377900 3825.6419 6622.2105 5434.2196 1201.4704 -45.6521 -1341.5221 0.0000 36619.8859 7298.7466 59615.0008 303.4950 52316.2541 59679.6763 297.9081 PRESSURE: 378000 0 0 0 0 0 0 0 0 0 GPRESSURE: 378000 0 0 0 0 0 0 0 0 0 PRESSAVG: 378000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378000 0 0 0 0 0 0 0 0 0 TIMING: 378000 CPU: 7713.75, 0.0203912/step Wall: 7747.03, 0.0204699/step, 0.705074 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 378000 3899.7563 6703.3463 5450.0084 1222.8973 -45.3472 -1388.5676 0.0000 36620.7060 7203.6217 59666.4211 299.5395 52462.7994 59728.6118 299.2256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 378000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 378000 WRITING COORDINATES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 378100 0 0 0 0 0 0 0 0 0 GPRESSURE: 378100 0 0 0 0 0 0 0 0 0 PRESSAVG: 378100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378100 0 0 0 0 0 0 0 0 0 ENERGY: 378100 3847.8900 6566.4276 5447.4957 1271.4441 -46.0779 -1298.9550 0.0000 36671.7696 7295.0330 59755.0271 303.3406 52459.9941 59812.8083 302.0483 PRESSURE: 378200 0 0 0 0 0 0 0 0 0 GPRESSURE: 378200 0 0 0 0 0 0 0 0 0 PRESSAVG: 378200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378200 0 0 0 0 0 0 0 0 0 ENERGY: 378200 3911.3943 6608.8588 5396.1124 1231.5511 -45.9518 -1344.5479 0.0000 36673.9314 7127.5566 59558.9048 296.3766 52431.3483 59621.7764 299.7061 PRESSURE: 378300 0 0 0 0 0 0 0 0 0 GPRESSURE: 378300 0 0 0 0 0 0 0 0 0 PRESSAVG: 378300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378300 0 0 0 0 0 0 0 0 0 ENERGY: 378300 3945.9578 6523.4256 5421.2221 1203.9143 -45.2813 -1291.8375 0.0000 36645.0575 7128.1913 59530.6497 296.4030 52402.4584 59592.5277 298.0846 PRESSURE: 378400 0 0 0 0 0 0 0 0 0 GPRESSURE: 378400 0 0 0 0 0 0 0 0 0 PRESSAVG: 378400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378400 0 0 0 0 0 0 0 0 0 ENERGY: 378400 3892.2278 6657.5698 5390.6285 1179.4473 -48.0277 -1342.9486 0.0000 36670.1634 7111.3527 59510.4131 295.7028 52399.0604 59576.0318 296.8791 PRESSURE: 378500 0 0 0 0 0 0 0 0 0 GPRESSURE: 378500 0 0 0 0 0 0 0 0 0 PRESSAVG: 378500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378500 0 0 0 0 0 0 0 0 0 ENERGY: 378500 3900.7238 6612.9864 5400.4507 1230.0421 -46.3658 -1335.4113 0.0000 36648.5109 7114.2923 59525.2290 295.8250 52410.9367 59584.1055 297.5814 PRESSURE: 378600 0 0 0 0 0 0 0 0 0 GPRESSURE: 378600 0 0 0 0 0 0 0 0 0 PRESSAVG: 378600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378600 0 0 0 0 0 0 0 0 0 ENERGY: 378600 3851.2244 6664.9349 5410.2720 1209.6761 -46.5857 -1274.3872 0.0000 36623.9258 7219.0116 59658.0719 300.1795 52439.0604 59718.0843 297.9903 PRESSURE: 378700 0 0 0 0 0 0 0 0 0 GPRESSURE: 378700 0 0 0 0 0 0 0 0 0 PRESSAVG: 378700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378700 0 0 0 0 0 0 0 0 0 ENERGY: 378700 3942.4176 6693.3495 5372.7846 1194.3967 -45.8406 -1345.0038 0.0000 36624.8021 7221.5819 59658.4879 300.2863 52436.9060 59725.1716 299.6517 PRESSURE: 378800 0 0 0 0 0 0 0 0 0 GPRESSURE: 378800 0 0 0 0 0 0 0 0 0 PRESSAVG: 378800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378800 0 0 0 0 0 0 0 0 0 ENERGY: 378800 3905.9642 6630.9386 5440.1796 1221.6990 -44.2379 -1280.1388 0.0000 36626.6267 7202.2732 59703.3045 299.4835 52501.0313 59766.2921 300.4218 PRESSURE: 378900 0 0 0 0 0 0 0 0 0 GPRESSURE: 378900 0 0 0 0 0 0 0 0 0 PRESSAVG: 378900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378900 0 0 0 0 0 0 0 0 0 ENERGY: 378900 3920.3331 6562.1762 5387.0841 1250.5484 -45.7760 -1262.2841 0.0000 36628.1277 7311.6963 59751.9056 304.0335 52440.2093 59813.3229 301.8674 PRESSURE: 379000 0 0 0 0 0 0 0 0 0 GPRESSURE: 379000 0 0 0 0 0 0 0 0 0 PRESSAVG: 379000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379000 0 0 0 0 0 0 0 0 0 TIMING: 379000 CPU: 7734.14, 0.0203814/step Wall: 7767.49, 0.0204595/step, 0.699032 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 379000 3946.1802 6686.7940 5392.0085 1213.5132 -46.9942 -1346.8933 0.0000 36637.9054 7150.6952 59633.2091 297.3387 52482.5139 59688.7675 301.1411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 379000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 379000 WRITING COORDINATES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 379100 0 0 0 0 0 0 0 0 0 GPRESSURE: 379100 0 0 0 0 0 0 0 0 0 PRESSAVG: 379100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379100 0 0 0 0 0 0 0 0 0 ENERGY: 379100 3953.2566 6550.9795 5372.4455 1216.6978 -46.7869 -1246.2248 0.0000 36640.9444 7186.8621 59628.1741 298.8426 52441.3120 59688.4007 299.5071 PRESSURE: 379200 0 0 0 0 0 0 0 0 0 GPRESSURE: 379200 0 0 0 0 0 0 0 0 0 PRESSAVG: 379200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379200 0 0 0 0 0 0 0 0 0 ENERGY: 379200 3896.6408 6572.5207 5389.2200 1221.9009 -47.8990 -1224.3796 0.0000 36635.7903 7202.8854 59646.6796 299.5089 52443.7942 59706.9452 300.6664 PRESSURE: 379300 0 0 0 0 0 0 0 0 0 GPRESSURE: 379300 0 0 0 0 0 0 0 0 0 PRESSAVG: 379300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379300 0 0 0 0 0 0 0 0 0 ENERGY: 379300 3850.9517 6657.1206 5370.7179 1214.4185 -46.3681 -1312.6221 0.0000 36618.2534 7296.2249 59648.6969 303.3901 52352.4720 59714.2248 299.9126 PRESSURE: 379400 0 0 0 0 0 0 0 0 0 GPRESSURE: 379400 0 0 0 0 0 0 0 0 0 PRESSAVG: 379400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379400 0 0 0 0 0 0 0 0 0 ENERGY: 379400 3930.1000 6600.0174 5349.1415 1220.8808 -47.4105 -1289.0843 0.0000 36634.1721 7230.6002 59628.4173 300.6613 52397.8171 59688.6725 299.7023 PRESSURE: 379500 0 0 0 0 0 0 0 0 0 GPRESSURE: 379500 0 0 0 0 0 0 0 0 0 PRESSAVG: 379500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379500 0 0 0 0 0 0 0 0 0 ENERGY: 379500 3915.5120 6539.2621 5436.4838 1238.7107 -48.5440 -1387.4002 0.0000 36638.1528 7223.0987 59555.2760 300.3494 52332.1773 59617.2968 299.0616 PRESSURE: 379600 0 0 0 0 0 0 0 0 0 GPRESSURE: 379600 0 0 0 0 0 0 0 0 0 PRESSAVG: 379600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379600 0 0 0 0 0 0 0 0 0 ENERGY: 379600 3898.7910 6595.4767 5390.1106 1242.5993 -46.7891 -1293.3358 0.0000 36612.6169 7156.4924 59555.9620 297.5798 52399.4696 59614.9540 298.6625 PRESSURE: 379700 0 0 0 0 0 0 0 0 0 GPRESSURE: 379700 0 0 0 0 0 0 0 0 0 PRESSAVG: 379700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379700 0 0 0 0 0 0 0 0 0 ENERGY: 379700 3998.0154 6618.8309 5395.4699 1203.0745 -47.3987 -1358.1243 0.0000 36662.7384 7099.4449 59572.0510 295.2077 52472.6061 59639.7133 299.0221 PRESSURE: 379800 0 0 0 0 0 0 0 0 0 GPRESSURE: 379800 0 0 0 0 0 0 0 0 0 PRESSAVG: 379800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379800 0 0 0 0 0 0 0 0 0 ENERGY: 379800 3915.0048 6533.0206 5405.3891 1277.5758 -48.7832 -1245.8470 0.0000 36643.0252 7188.4347 59667.8202 298.9080 52479.3855 59729.4822 299.3711 PRESSURE: 379900 0 0 0 0 0 0 0 0 0 GPRESSURE: 379900 0 0 0 0 0 0 0 0 0 PRESSAVG: 379900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379900 0 0 0 0 0 0 0 0 0 ENERGY: 379900 3994.3067 6551.5745 5346.1508 1261.7967 -46.3031 -1271.8009 0.0000 36658.6310 7153.8856 59648.2413 297.4714 52494.3557 59709.1903 300.6794 PRESSURE: 380000 0 0 0 0 0 0 0 0 0 GPRESSURE: 380000 0 0 0 0 0 0 0 0 0 PRESSAVG: 380000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380000 0 0 0 0 0 0 0 0 0 TIMING: 380000 CPU: 7754.49, 0.0203579/step Wall: 7787.99, 0.0205019/step, 0.694786 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380000 3883.0436 6577.5936 5349.7398 1216.6963 -46.3431 -1330.1659 0.0000 36657.0454 7230.5792 59538.1889 300.6605 52307.6097 59610.4496 299.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 380100 0 0 0 0 0 0 0 0 0 GPRESSURE: 380100 0 0 0 0 0 0 0 0 0 PRESSAVG: 380100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380100 0 0 0 0 0 0 0 0 0 ENERGY: 380100 3862.1386 6610.1968 5385.1190 1246.2867 -46.0716 -1307.4856 0.0000 36630.4978 7246.3487 59627.0303 301.3162 52380.6817 59695.1574 298.4671 PRESSURE: 380200 0 0 0 0 0 0 0 0 0 GPRESSURE: 380200 0 0 0 0 0 0 0 0 0 PRESSAVG: 380200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380200 0 0 0 0 0 0 0 0 0 ENERGY: 380200 3896.5303 6596.1018 5398.6698 1208.2259 -46.2060 -1347.6644 0.0000 36640.4608 7218.9802 59565.0984 300.1782 52346.1181 59630.8100 299.8271 LDB: ============= START OF LOAD BALANCING ============== 7794.26 LDB: ============== END OF LOAD BALANCING =============== 7794.26 LDB: =============== DONE WITH MIGRATION ================ 7794.26 PRESSURE: 380300 0 0 0 0 0 0 0 0 0 GPRESSURE: 380300 0 0 0 0 0 0 0 0 0 PRESSAVG: 380300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380300 0 0 0 0 0 0 0 0 0 ENERGY: 380300 3939.9255 6606.6733 5390.7853 1253.2363 -47.4728 -1362.7235 0.0000 36641.6656 7099.2730 59521.3627 295.2005 52422.0897 59584.5285 298.1414 LDB: ============= START OF LOAD BALANCING ============== 7796.32 LDB: ============== END OF LOAD BALANCING =============== 7796.32 LDB: =============== DONE WITH MIGRATION ================ 7796.32 PRESSURE: 380400 0 0 0 0 0 0 0 0 0 GPRESSURE: 380400 0 0 0 0 0 0 0 0 0 PRESSAVG: 380400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380400 0 0 0 0 0 0 0 0 0 ENERGY: 380400 3889.3746 6607.4912 5421.7267 1254.3235 -46.7276 -1389.3698 0.0000 36654.9146 7224.7134 59616.4465 300.4166 52391.7331 59680.1657 298.6069 PRESSURE: 380500 0 0 0 0 0 0 0 0 0 GPRESSURE: 380500 0 0 0 0 0 0 0 0 0 PRESSAVG: 380500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380500 0 0 0 0 0 0 0 0 0 ENERGY: 380500 3878.5026 6573.0490 5414.6748 1256.5215 -46.3780 -1274.7728 0.0000 36630.0943 7155.9891 59587.6805 297.5589 52431.6914 59646.7838 298.4758 PRESSURE: 380600 0 0 0 0 0 0 0 0 0 GPRESSURE: 380600 0 0 0 0 0 0 0 0 0 PRESSAVG: 380600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380600 0 0 0 0 0 0 0 0 0 ENERGY: 380600 3901.0757 6619.7793 5399.6765 1231.0897 -46.8940 -1349.2301 0.0000 36633.6787 7201.9601 59591.1357 299.4704 52389.1757 59659.8206 298.8761 PRESSURE: 380700 0 0 0 0 0 0 0 0 0 GPRESSURE: 380700 0 0 0 0 0 0 0 0 0 PRESSAVG: 380700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380700 0 0 0 0 0 0 0 0 0 ENERGY: 380700 3865.5856 6608.3458 5441.0402 1243.0272 -47.4354 -1338.1876 0.0000 36659.0428 7145.6452 59577.0637 297.1288 52431.4185 59639.6538 299.3968 PRESSURE: 380800 0 0 0 0 0 0 0 0 0 GPRESSURE: 380800 0 0 0 0 0 0 0 0 0 PRESSAVG: 380800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380800 0 0 0 0 0 0 0 0 0 ENERGY: 380800 3945.0880 6577.6879 5409.8506 1256.4556 -46.4249 -1367.5822 0.0000 36637.8778 7099.3448 59512.2976 295.2035 52412.9528 59576.8338 297.1275 PRESSURE: 380900 0 0 0 0 0 0 0 0 0 GPRESSURE: 380900 0 0 0 0 0 0 0 0 0 PRESSAVG: 380900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380900 0 0 0 0 0 0 0 0 0 ENERGY: 380900 3852.0325 6554.2977 5390.3278 1227.7509 -44.6964 -1305.2882 0.0000 36627.8314 7211.4558 59513.7115 299.8653 52302.2556 59579.6851 297.5524 PRESSURE: 381000 0 0 0 0 0 0 0 0 0 GPRESSURE: 381000 0 0 0 0 0 0 0 0 0 PRESSAVG: 381000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381000 0 0 0 0 0 0 0 0 0 TIMING: 381000 CPU: 7774.91, 0.0204132/step Wall: 7808.49, 0.0204935/step, 0.68881 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 381000 3859.5172 6668.3898 5441.9486 1227.6066 -44.4985 -1405.8169 0.0000 36659.8951 7191.5738 59598.6157 299.0386 52407.0419 59667.6438 298.8182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 381000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 381000 WRITING COORDINATES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 381100 0 0 0 0 0 0 0 0 0 GPRESSURE: 381100 0 0 0 0 0 0 0 0 0 PRESSAVG: 381100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381100 0 0 0 0 0 0 0 0 0 ENERGY: 381100 3882.4625 6511.3565 5429.7356 1249.6305 -43.1112 -1291.9973 0.0000 36664.5230 7189.3442 59591.9437 298.9458 52402.5996 59655.3230 299.4099 PRESSURE: 381200 0 0 0 0 0 0 0 0 0 GPRESSURE: 381200 0 0 0 0 0 0 0 0 0 PRESSAVG: 381200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381200 0 0 0 0 0 0 0 0 0 ENERGY: 381200 3947.5873 6622.7330 5325.3384 1266.9355 -42.3145 -1330.0170 0.0000 36669.6934 7089.8538 59549.8099 294.8089 52459.9561 59615.5223 297.9492 PRESSURE: 381300 0 0 0 0 0 0 0 0 0 GPRESSURE: 381300 0 0 0 0 0 0 0 0 0 PRESSAVG: 381300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381300 0 0 0 0 0 0 0 0 0 ENERGY: 381300 3851.1383 6627.0283 5375.3301 1184.9024 -43.8334 -1290.7995 0.0000 36662.3248 7190.9034 59556.9943 299.0107 52366.0909 59620.3528 297.6496 PRESSURE: 381400 0 0 0 0 0 0 0 0 0 GPRESSURE: 381400 0 0 0 0 0 0 0 0 0 PRESSAVG: 381400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381400 0 0 0 0 0 0 0 0 0 ENERGY: 381400 3931.7089 6545.5467 5394.1253 1233.2113 -44.4303 -1298.2341 0.0000 36648.1386 7184.9365 59595.0029 298.7626 52410.0664 59658.6894 298.8924 PRESSURE: 381500 0 0 0 0 0 0 0 0 0 GPRESSURE: 381500 0 0 0 0 0 0 0 0 0 PRESSAVG: 381500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381500 0 0 0 0 0 0 0 0 0 ENERGY: 381500 3886.1056 6629.6007 5416.0994 1212.2455 -44.3207 -1301.9178 0.0000 36680.9293 7026.7903 59505.5323 292.1866 52478.7420 59567.5153 297.7544 PRESSURE: 381600 0 0 0 0 0 0 0 0 0 GPRESSURE: 381600 0 0 0 0 0 0 0 0 0 PRESSAVG: 381600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381600 0 0 0 0 0 0 0 0 0 ENERGY: 381600 3953.7992 6527.2168 5350.2383 1230.3036 -44.0083 -1292.0258 0.0000 36673.0400 7217.9495 59616.5132 300.1353 52398.5637 59675.9014 297.6264 PRESSURE: 381700 0 0 0 0 0 0 0 0 0 GPRESSURE: 381700 0 0 0 0 0 0 0 0 0 PRESSAVG: 381700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381700 0 0 0 0 0 0 0 0 0 ENERGY: 381700 3897.5713 6475.8986 5411.2600 1281.4385 -43.4368 -1307.9654 0.0000 36683.1108 7221.3972 59619.2741 300.2787 52397.8769 59672.1760 299.7099 PRESSURE: 381800 0 0 0 0 0 0 0 0 0 GPRESSURE: 381800 0 0 0 0 0 0 0 0 0 PRESSAVG: 381800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381800 0 0 0 0 0 0 0 0 0 ENERGY: 381800 3929.0835 6626.9940 5375.2170 1227.7044 -44.2462 -1347.3107 0.0000 36680.3186 7185.9016 59633.6623 298.8027 52447.7606 59694.3521 299.8412 PRESSURE: 381900 0 0 0 0 0 0 0 0 0 GPRESSURE: 381900 0 0 0 0 0 0 0 0 0 PRESSAVG: 381900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381900 0 0 0 0 0 0 0 0 0 ENERGY: 381900 3935.0886 6650.9220 5344.1186 1199.2656 -46.1195 -1364.5328 0.0000 36658.2447 7208.7949 59585.7822 299.7546 52376.9873 59645.8815 300.0096 PRESSURE: 382000 0 0 0 0 0 0 0 0 0 GPRESSURE: 382000 0 0 0 0 0 0 0 0 0 PRESSAVG: 382000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382000 0 0 0 0 0 0 0 0 0 TIMING: 382000 CPU: 7795.26, 0.0203503/step Wall: 7828.91, 0.0204253/step, 0.680845 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 382000 3829.4963 6651.1925 5398.1724 1219.1569 -45.2271 -1270.2078 0.0000 36613.5790 7131.8358 59527.9979 296.5545 52396.1622 59594.8119 299.2217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 382000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 382000 WRITING COORDINATES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 382100 0 0 0 0 0 0 0 0 0 GPRESSURE: 382100 0 0 0 0 0 0 0 0 0 PRESSAVG: 382100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382100 0 0 0 0 0 0 0 0 0 ENERGY: 382100 3846.7767 6579.4766 5413.5177 1236.0915 -44.6466 -1356.4178 0.0000 36660.1444 7181.2843 59516.2267 298.6107 52334.9425 59579.2004 298.0450 PRESSURE: 382200 0 0 0 0 0 0 0 0 0 GPRESSURE: 382200 0 0 0 0 0 0 0 0 0 PRESSAVG: 382200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382200 0 0 0 0 0 0 0 0 0 ENERGY: 382200 3882.6515 6646.4217 5379.8599 1225.8217 -43.0828 -1404.1628 0.0000 36674.7353 7183.5123 59545.7568 298.7033 52362.2445 59612.0167 297.8657 PRESSURE: 382300 0 0 0 0 0 0 0 0 0 GPRESSURE: 382300 0 0 0 0 0 0 0 0 0 PRESSAVG: 382300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382300 0 0 0 0 0 0 0 0 0 ENERGY: 382300 3874.7934 6548.1468 5407.2116 1253.6919 -44.8031 -1282.0215 0.0000 36667.1658 7089.2895 59513.4744 294.7854 52424.1849 59575.3239 297.8225 PRESSURE: 382400 0 0 0 0 0 0 0 0 0 GPRESSURE: 382400 0 0 0 0 0 0 0 0 0 PRESSAVG: 382400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382400 0 0 0 0 0 0 0 0 0 ENERGY: 382400 3890.1172 6592.8207 5339.9510 1205.0030 -44.6656 -1343.2548 0.0000 36658.4838 7117.2272 59415.6824 295.9471 52298.4552 59484.3646 296.9644 PRESSURE: 382500 0 0 0 0 0 0 0 0 0 GPRESSURE: 382500 0 0 0 0 0 0 0 0 0 PRESSAVG: 382500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382500 0 0 0 0 0 0 0 0 0 ENERGY: 382500 3864.8563 6534.4031 5388.7162 1216.0761 -44.1881 -1313.3396 0.0000 36634.8471 7135.3284 59416.6996 296.6998 52281.3711 59478.6055 295.4878 PRESSURE: 382600 0 0 0 0 0 0 0 0 0 GPRESSURE: 382600 0 0 0 0 0 0 0 0 0 PRESSAVG: 382600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382600 0 0 0 0 0 0 0 0 0 ENERGY: 382600 3947.6122 6570.2421 5441.6944 1238.4640 -43.2431 -1360.9623 0.0000 36644.6979 7017.7233 59456.2286 291.8095 52438.5052 59511.7123 295.3487 PRESSURE: 382700 0 0 0 0 0 0 0 0 0 GPRESSURE: 382700 0 0 0 0 0 0 0 0 0 PRESSAVG: 382700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382700 0 0 0 0 0 0 0 0 0 ENERGY: 382700 3954.0626 6531.9842 5342.1374 1254.9587 -43.4163 -1331.6758 0.0000 36644.8129 7227.8244 59580.6881 300.5459 52352.8637 59643.5223 296.6814 PRESSURE: 382800 0 0 0 0 0 0 0 0 0 GPRESSURE: 382800 0 0 0 0 0 0 0 0 0 PRESSAVG: 382800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382800 0 0 0 0 0 0 0 0 0 ENERGY: 382800 3943.5774 6628.3059 5375.2202 1271.0927 -45.1254 -1385.3975 0.0000 36648.1170 7177.1500 59612.9403 298.4388 52435.7903 59675.4813 298.5011 PRESSURE: 382900 0 0 0 0 0 0 0 0 0 GPRESSURE: 382900 0 0 0 0 0 0 0 0 0 PRESSAVG: 382900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382900 0 0 0 0 0 0 0 0 0 ENERGY: 382900 3971.4189 6606.2570 5396.3817 1227.8332 -46.0277 -1254.3493 0.0000 36601.2432 7239.9148 59742.6718 301.0487 52502.7570 59795.5610 301.7786 PRESSURE: 383000 0 0 0 0 0 0 0 0 0 GPRESSURE: 383000 0 0 0 0 0 0 0 0 0 PRESSAVG: 383000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383000 0 0 0 0 0 0 0 0 0 TIMING: 383000 CPU: 7815.58, 0.020325/step Wall: 7849.31, 0.0204007/step, 0.674358 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 383000 3959.1846 6660.3676 5398.9035 1228.3100 -46.6211 -1320.3154 0.0000 36615.1092 7165.6941 59660.6326 297.9624 52494.9385 59728.2258 300.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 383000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 383000 WRITING COORDINATES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 383100 0 0 0 0 0 0 0 0 0 GPRESSURE: 383100 0 0 0 0 0 0 0 0 0 PRESSAVG: 383100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383100 0 0 0 0 0 0 0 0 0 ENERGY: 383100 3931.8744 6560.6811 5373.8130 1204.3031 -46.1532 -1302.4396 0.0000 36621.5598 7352.4910 59696.1295 305.7298 52343.6385 59760.2737 301.2001 PRESSURE: 383200 0 0 0 0 0 0 0 0 0 GPRESSURE: 383200 0 0 0 0 0 0 0 0 0 PRESSAVG: 383200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383200 0 0 0 0 0 0 0 0 0 ENERGY: 383200 3887.5338 6619.6936 5391.7180 1238.3503 -46.3153 -1352.6868 0.0000 36627.9573 7284.4272 59650.6781 302.8996 52366.2508 59714.9189 301.2209 PRESSURE: 383300 0 0 0 0 0 0 0 0 0 GPRESSURE: 383300 0 0 0 0 0 0 0 0 0 PRESSAVG: 383300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383300 0 0 0 0 0 0 0 0 0 ENERGY: 383300 3944.1694 6709.6572 5414.0652 1204.7067 -47.6958 -1342.3874 0.0000 36637.5470 7204.5346 59724.5968 299.5775 52520.0622 59790.3926 300.1782 PRESSURE: 383400 0 0 0 0 0 0 0 0 0 GPRESSURE: 383400 0 0 0 0 0 0 0 0 0 PRESSAVG: 383400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383400 0 0 0 0 0 0 0 0 0 ENERGY: 383400 4029.7507 6633.2560 5432.3768 1231.4880 -46.9654 -1411.0930 0.0000 36661.8024 7217.6454 59748.2608 300.1227 52530.6154 59814.0337 301.1152 PRESSURE: 383500 0 0 0 0 0 0 0 0 0 GPRESSURE: 383500 0 0 0 0 0 0 0 0 0 PRESSAVG: 383500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383500 0 0 0 0 0 0 0 0 0 ENERGY: 383500 3919.7565 6673.1335 5411.6505 1202.0476 -46.6952 -1328.9058 0.0000 36654.6438 7286.6948 59772.3257 302.9939 52485.6309 59841.5071 302.0323 PRESSURE: 383600 0 0 0 0 0 0 0 0 0 GPRESSURE: 383600 0 0 0 0 0 0 0 0 0 PRESSAVG: 383600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383600 0 0 0 0 0 0 0 0 0 ENERGY: 383600 3869.7783 6693.8853 5402.1507 1226.0738 -46.5324 -1367.5075 0.0000 36636.9351 7309.3244 59724.1078 303.9348 52414.7834 59792.3117 302.2621 PRESSURE: 383700 0 0 0 0 0 0 0 0 0 GPRESSURE: 383700 0 0 0 0 0 0 0 0 0 PRESSAVG: 383700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383700 0 0 0 0 0 0 0 0 0 ENERGY: 383700 3933.3928 6629.7513 5438.5647 1207.9022 -47.8144 -1358.3041 0.0000 36645.0108 7302.2711 59750.7743 303.6415 52448.5033 59811.8571 301.7252 PRESSURE: 383800 0 0 0 0 0 0 0 0 0 GPRESSURE: 383800 0 0 0 0 0 0 0 0 0 PRESSAVG: 383800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383800 0 0 0 0 0 0 0 0 0 ENERGY: 383800 3895.1515 6559.4022 5373.7315 1203.2363 -47.0619 -1316.4672 0.0000 36643.6293 7375.8283 59687.4497 306.7002 52311.6215 59747.6843 301.6420 PRESSURE: 383900 0 0 0 0 0 0 0 0 0 GPRESSURE: 383900 0 0 0 0 0 0 0 0 0 PRESSAVG: 383900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383900 0 0 0 0 0 0 0 0 0 ENERGY: 383900 3921.0432 6662.1330 5420.2215 1222.7264 -45.2921 -1408.7539 0.0000 36626.2632 7265.8480 59664.1893 302.1270 52398.3413 59730.9615 300.8438 PRESSURE: 384000 0 0 0 0 0 0 0 0 0 GPRESSURE: 384000 0 0 0 0 0 0 0 0 0 PRESSAVG: 384000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384000 0 0 0 0 0 0 0 0 0 TIMING: 384000 CPU: 7835.42, 0.0198377/step Wall: 7869.31, 0.0199949/step, 0.655387 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 384000 3877.7152 6657.5319 5417.4846 1252.8096 -46.6751 -1319.3974 0.0000 36635.1184 7188.6877 59663.2749 298.9185 52474.5873 59726.8205 301.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 384000 WRITING COORDINATES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 384100 0 0 0 0 0 0 0 0 0 GPRESSURE: 384100 0 0 0 0 0 0 0 0 0 PRESSAVG: 384100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384100 0 0 0 0 0 0 0 0 0 ENERGY: 384100 3921.0180 6583.9243 5366.6539 1224.9675 -46.5639 -1288.5911 0.0000 36624.7784 7248.9886 59635.1757 301.4260 52386.1872 59699.0178 300.3395 PRESSURE: 384200 0 0 0 0 0 0 0 0 0 GPRESSURE: 384200 0 0 0 0 0 0 0 0 0 PRESSAVG: 384200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384200 0 0 0 0 0 0 0 0 0 ENERGY: 384200 3996.4214 6582.2115 5395.2311 1255.5220 -46.1302 -1358.2210 0.0000 36634.4642 7193.3481 59652.8473 299.1123 52459.4992 59714.4542 301.1914 LDB: ============= START OF LOAD BALANCING ============== 7875.42 LDB: ============== END OF LOAD BALANCING =============== 7875.42 LDB: =============== DONE WITH MIGRATION ================ 7875.42 PRESSURE: 384300 0 0 0 0 0 0 0 0 0 GPRESSURE: 384300 0 0 0 0 0 0 0 0 0 PRESSAVG: 384300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384300 0 0 0 0 0 0 0 0 0 ENERGY: 384300 3900.7408 6597.4040 5432.4502 1218.6691 -47.3944 -1341.9955 0.0000 36609.3287 7227.7054 59596.9084 300.5410 52369.2030 59660.5250 300.9064 LDB: ============= START OF LOAD BALANCING ============== 7877.42 LDB: ============== END OF LOAD BALANCING =============== 7877.42 LDB: =============== DONE WITH MIGRATION ================ 7877.42 PRESSURE: 384400 0 0 0 0 0 0 0 0 0 GPRESSURE: 384400 0 0 0 0 0 0 0 0 0 PRESSAVG: 384400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384400 0 0 0 0 0 0 0 0 0 ENERGY: 384400 3963.2333 6576.4536 5429.3742 1248.4340 -46.1767 -1338.1102 0.0000 36625.6990 7179.2692 59638.1764 298.5269 52458.9072 59700.1020 298.5839 PRESSURE: 384500 0 0 0 0 0 0 0 0 0 GPRESSURE: 384500 0 0 0 0 0 0 0 0 0 PRESSAVG: 384500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384500 0 0 0 0 0 0 0 0 0 ENERGY: 384500 3894.8236 6569.0012 5452.0756 1215.2525 -47.5049 -1316.6563 0.0000 36632.7987 7130.1885 59529.9789 296.4860 52399.7903 59595.9698 298.6522 PRESSURE: 384600 0 0 0 0 0 0 0 0 0 GPRESSURE: 384600 0 0 0 0 0 0 0 0 0 PRESSAVG: 384600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384600 0 0 0 0 0 0 0 0 0 ENERGY: 384600 3887.2069 6733.5222 5432.4490 1215.2875 -47.0025 -1358.7984 0.0000 36639.9239 7088.8306 59591.4191 294.7663 52502.5885 59650.5265 298.5876 PRESSURE: 384700 0 0 0 0 0 0 0 0 0 GPRESSURE: 384700 0 0 0 0 0 0 0 0 0 PRESSAVG: 384700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384700 0 0 0 0 0 0 0 0 0 ENERGY: 384700 3911.4635 6665.2830 5382.6660 1193.6343 -47.5576 -1311.8755 0.0000 36655.0989 7179.1659 59627.8785 298.5226 52448.7126 59688.2952 299.5352 PRESSURE: 384800 0 0 0 0 0 0 0 0 0 GPRESSURE: 384800 0 0 0 0 0 0 0 0 0 PRESSAVG: 384800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384800 0 0 0 0 0 0 0 0 0 ENERGY: 384800 3868.6044 6577.1034 5430.9710 1245.9515 -46.7914 -1314.5659 0.0000 36660.5502 7170.8539 59592.6773 298.1770 52421.8234 59658.5160 297.9404 PRESSURE: 384900 0 0 0 0 0 0 0 0 0 GPRESSURE: 384900 0 0 0 0 0 0 0 0 0 PRESSAVG: 384900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384900 0 0 0 0 0 0 0 0 0 ENERGY: 384900 3924.6477 6595.7908 5413.1453 1209.9102 -48.3792 -1313.3841 0.0000 36648.5685 7162.3647 59592.6640 297.8240 52430.2993 59655.4115 299.0909 PRESSURE: 385000 0 0 0 0 0 0 0 0 0 GPRESSURE: 385000 0 0 0 0 0 0 0 0 0 PRESSAVG: 385000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385000 0 0 0 0 0 0 0 0 0 TIMING: 385000 CPU: 7855.27, 0.0198497/step Wall: 7889.23, 0.0199205/step, 0.647418 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 385000 3916.6579 6608.3545 5425.8739 1215.7891 -45.3910 -1358.1401 0.0000 36635.2044 7195.9604 59594.3092 299.2210 52398.3488 59661.2278 299.2195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 385100 0 0 0 0 0 0 0 0 0 GPRESSURE: 385100 0 0 0 0 0 0 0 0 0 PRESSAVG: 385100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385100 0 0 0 0 0 0 0 0 0 ENERGY: 385100 3923.0559 6522.1759 5401.9401 1234.5454 -45.7331 -1270.2483 0.0000 36626.4975 7214.5915 59606.8249 299.9957 52392.2334 59671.3888 299.1405 PRESSURE: 385200 0 0 0 0 0 0 0 0 0 GPRESSURE: 385200 0 0 0 0 0 0 0 0 0 PRESSAVG: 385200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385200 0 0 0 0 0 0 0 0 0 ENERGY: 385200 3812.8207 6711.0557 5407.0471 1243.1309 -44.9557 -1246.9475 0.0000 36631.6612 7217.8539 59731.6664 300.1313 52513.8124 59787.5572 300.7727 PRESSURE: 385300 0 0 0 0 0 0 0 0 0 GPRESSURE: 385300 0 0 0 0 0 0 0 0 0 PRESSAVG: 385300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385300 0 0 0 0 0 0 0 0 0 ENERGY: 385300 3917.0313 6570.8080 5410.7580 1227.5903 -46.1693 -1306.3430 0.0000 36621.5398 7195.4226 59590.6378 299.1986 52395.2152 59652.1926 299.8076 PRESSURE: 385400 0 0 0 0 0 0 0 0 0 GPRESSURE: 385400 0 0 0 0 0 0 0 0 0 PRESSAVG: 385400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385400 0 0 0 0 0 0 0 0 0 ENERGY: 385400 3831.8412 6623.6707 5441.8509 1256.4844 -46.4767 -1291.2890 0.0000 36628.2987 7243.2743 59687.6546 301.1884 52444.3803 59751.2637 299.6121 PRESSURE: 385500 0 0 0 0 0 0 0 0 0 GPRESSURE: 385500 0 0 0 0 0 0 0 0 0 PRESSAVG: 385500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385500 0 0 0 0 0 0 0 0 0 ENERGY: 385500 3901.6878 6629.8910 5368.1703 1251.0082 -47.0631 -1318.6039 0.0000 36630.5965 7284.5170 59700.2038 302.9033 52415.6868 59761.8959 300.2937 PRESSURE: 385600 0 0 0 0 0 0 0 0 0 GPRESSURE: 385600 0 0 0 0 0 0 0 0 0 PRESSAVG: 385600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385600 0 0 0 0 0 0 0 0 0 ENERGY: 385600 3906.9213 6592.0651 5363.5327 1262.0429 -46.9654 -1323.0378 0.0000 36644.6774 7278.0803 59677.3165 302.6356 52399.2362 59739.3887 300.6659 PRESSURE: 385700 0 0 0 0 0 0 0 0 0 GPRESSURE: 385700 0 0 0 0 0 0 0 0 0 PRESSAVG: 385700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385700 0 0 0 0 0 0 0 0 0 ENERGY: 385700 3981.3827 6678.7298 5380.6356 1192.4352 -44.7572 -1351.7007 0.0000 36626.5921 7173.4785 59636.7960 298.2861 52463.3175 59701.5246 300.8446 PRESSURE: 385800 0 0 0 0 0 0 0 0 0 GPRESSURE: 385800 0 0 0 0 0 0 0 0 0 PRESSAVG: 385800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385800 0 0 0 0 0 0 0 0 0 ENERGY: 385800 3938.3468 6563.5859 5351.4291 1240.1578 -45.7498 -1285.8405 0.0000 36637.6542 7299.2476 59698.8313 303.5158 52399.5837 59762.1254 301.6926 PRESSURE: 385900 0 0 0 0 0 0 0 0 0 GPRESSURE: 385900 0 0 0 0 0 0 0 0 0 PRESSAVG: 385900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385900 0 0 0 0 0 0 0 0 0 ENERGY: 385900 3923.3709 6627.1162 5365.1927 1262.5751 -45.9146 -1255.7435 0.0000 36616.6916 7248.4544 59741.7429 301.4038 52493.2884 59802.6652 300.5079 PRESSURE: 386000 0 0 0 0 0 0 0 0 0 GPRESSURE: 386000 0 0 0 0 0 0 0 0 0 PRESSAVG: 386000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386000 0 0 0 0 0 0 0 0 0 TIMING: 386000 CPU: 7875.11, 0.0198394/step Wall: 7909.14, 0.0199093/step, 0.641523 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 386000 3890.2587 6693.9207 5416.4564 1217.2972 -46.6562 -1310.7107 0.0000 36633.4150 7187.8299 59681.8110 298.8829 52493.9811 59748.9812 300.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 386000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 386000 WRITING COORDINATES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386100 0 0 0 0 0 0 0 0 0 GPRESSURE: 386100 0 0 0 0 0 0 0 0 0 PRESSAVG: 386100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386100 0 0 0 0 0 0 0 0 0 ENERGY: 386100 3991.8818 6591.0480 5454.9194 1215.6480 -46.8123 -1271.3911 0.0000 36644.4950 7115.3368 59695.1257 295.8685 52579.7888 59754.3653 300.8983 PRESSURE: 386200 0 0 0 0 0 0 0 0 0 GPRESSURE: 386200 0 0 0 0 0 0 0 0 0 PRESSAVG: 386200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386200 0 0 0 0 0 0 0 0 0 ENERGY: 386200 3912.4751 6609.3321 5400.6777 1196.9017 -44.8901 -1327.6527 0.0000 36658.6191 7223.8941 59629.3569 300.3825 52405.4629 59687.2139 300.6768 PRESSURE: 386300 0 0 0 0 0 0 0 0 0 GPRESSURE: 386300 0 0 0 0 0 0 0 0 0 PRESSAVG: 386300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386300 0 0 0 0 0 0 0 0 0 ENERGY: 386300 3933.4115 6580.7968 5370.9587 1191.0723 -43.9984 -1337.4837 0.0000 36645.2837 7215.0758 59555.1167 300.0158 52340.0409 59618.9690 298.1145 PRESSURE: 386400 0 0 0 0 0 0 0 0 0 GPRESSURE: 386400 0 0 0 0 0 0 0 0 0 PRESSAVG: 386400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386400 0 0 0 0 0 0 0 0 0 ENERGY: 386400 3804.1992 6722.9761 5395.3481 1220.7857 -42.5930 -1254.5594 0.0000 36647.7084 7056.8945 59550.7596 293.4383 52493.8651 59613.3713 298.9467 PRESSURE: 386500 0 0 0 0 0 0 0 0 0 GPRESSURE: 386500 0 0 0 0 0 0 0 0 0 PRESSAVG: 386500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386500 0 0 0 0 0 0 0 0 0 ENERGY: 386500 3883.1809 6622.7101 5366.6163 1198.9921 -43.1277 -1277.7789 0.0000 36659.4927 7181.0999 59591.1854 298.6030 52410.0855 59655.6376 297.9307 PRESSURE: 386600 0 0 0 0 0 0 0 0 0 GPRESSURE: 386600 0 0 0 0 0 0 0 0 0 PRESSAVG: 386600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386600 0 0 0 0 0 0 0 0 0 ENERGY: 386600 3842.7844 6572.4710 5375.9934 1216.9079 -45.3972 -1296.6332 0.0000 36659.7468 7179.1996 59505.0727 298.5240 52325.8731 59570.5956 298.1679 PRESSURE: 386700 0 0 0 0 0 0 0 0 0 GPRESSURE: 386700 0 0 0 0 0 0 0 0 0 PRESSAVG: 386700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386700 0 0 0 0 0 0 0 0 0 ENERGY: 386700 3864.3716 6702.8119 5334.6527 1193.9764 -43.9267 -1309.8610 0.0000 36629.2398 7171.4838 59542.7485 298.2032 52371.2647 59611.1154 297.6274 PRESSURE: 386800 0 0 0 0 0 0 0 0 0 GPRESSURE: 386800 0 0 0 0 0 0 0 0 0 PRESSAVG: 386800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386800 0 0 0 0 0 0 0 0 0 ENERGY: 386800 3881.1298 6571.9275 5419.3669 1253.8920 -45.0279 -1312.7181 0.0000 36637.1299 7058.3575 59464.0577 293.4992 52405.7001 59526.8377 297.4376 PRESSURE: 386900 0 0 0 0 0 0 0 0 0 GPRESSURE: 386900 0 0 0 0 0 0 0 0 0 PRESSAVG: 386900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386900 0 0 0 0 0 0 0 0 0 ENERGY: 386900 3864.8952 6575.7088 5395.9584 1240.8973 -46.2421 -1392.0231 0.0000 36656.2552 7119.5073 59414.9571 296.0419 52295.4498 59476.6008 296.0850 PRESSURE: 387000 0 0 0 0 0 0 0 0 0 GPRESSURE: 387000 0 0 0 0 0 0 0 0 0 PRESSAVG: 387000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387000 0 0 0 0 0 0 0 0 0 TIMING: 387000 CPU: 7894.91, 0.0198033/step Wall: 7929.05, 0.0199068/step, 0.635912 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 387000 3981.7558 6512.6002 5405.0633 1220.9996 -44.9917 -1270.2503 0.0000 36662.0236 7103.1565 59570.3570 295.3620 52467.2005 59628.6342 296.1588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 387000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 387000 WRITING COORDINATES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 387100 0 0 0 0 0 0 0 0 0 GPRESSURE: 387100 0 0 0 0 0 0 0 0 0 PRESSAVG: 387100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387100 0 0 0 0 0 0 0 0 0 ENERGY: 387100 3901.1488 6643.2343 5428.8430 1202.8039 -45.5808 -1378.6957 0.0000 36653.9753 7159.2842 59565.0130 297.6959 52405.7288 59627.0742 298.0137 PRESSURE: 387200 0 0 0 0 0 0 0 0 0 GPRESSURE: 387200 0 0 0 0 0 0 0 0 0 PRESSAVG: 387200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387200 0 0 0 0 0 0 0 0 0 ENERGY: 387200 3917.9574 6546.1789 5440.0815 1214.7225 -47.2919 -1370.9548 0.0000 36665.4384 7168.2253 59534.3573 298.0677 52366.1320 59596.5351 298.6464 PRESSURE: 387300 0 0 0 0 0 0 0 0 0 GPRESSURE: 387300 0 0 0 0 0 0 0 0 0 PRESSAVG: 387300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387300 0 0 0 0 0 0 0 0 0 ENERGY: 387300 3764.0487 6588.3611 5420.5426 1236.8035 -47.3012 -1276.9725 0.0000 36615.0169 7204.5846 59505.0837 299.5796 52300.4991 59566.3387 296.7274 PRESSURE: 387400 0 0 0 0 0 0 0 0 0 GPRESSURE: 387400 0 0 0 0 0 0 0 0 0 PRESSAVG: 387400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387400 0 0 0 0 0 0 0 0 0 ENERGY: 387400 3834.7040 6538.3135 5364.3292 1231.3337 -44.0074 -1237.8508 0.0000 36608.7447 7271.0244 59566.5913 302.3422 52295.5669 59631.3095 299.2554 PRESSURE: 387500 0 0 0 0 0 0 0 0 0 GPRESSURE: 387500 0 0 0 0 0 0 0 0 0 PRESSAVG: 387500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387500 0 0 0 0 0 0 0 0 0 ENERGY: 387500 3900.5824 6599.4158 5421.3189 1225.3536 -47.4059 -1252.7222 0.0000 36606.8791 7178.0824 59631.5041 298.4776 52453.4217 59696.5927 298.2883 PRESSURE: 387600 0 0 0 0 0 0 0 0 0 GPRESSURE: 387600 0 0 0 0 0 0 0 0 0 PRESSAVG: 387600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387600 0 0 0 0 0 0 0 0 0 ENERGY: 387600 3957.0639 6610.5649 5419.1413 1265.9806 -46.5227 -1335.6639 0.0000 36627.5237 7205.0425 59703.1304 299.5986 52498.0878 59766.1819 301.0210 PRESSURE: 387700 0 0 0 0 0 0 0 0 0 GPRESSURE: 387700 0 0 0 0 0 0 0 0 0 PRESSAVG: 387700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387700 0 0 0 0 0 0 0 0 0 ENERGY: 387700 3942.2673 6551.9260 5441.4099 1228.9917 -47.3359 -1241.5626 0.0000 36622.9279 7237.0707 59735.6948 300.9304 52498.6242 59799.5423 301.5105 PRESSURE: 387800 0 0 0 0 0 0 0 0 0 GPRESSURE: 387800 0 0 0 0 0 0 0 0 0 PRESSAVG: 387800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387800 0 0 0 0 0 0 0 0 0 ENERGY: 387800 3937.5440 6495.7720 5459.1696 1251.1377 -45.8159 -1344.6355 0.0000 36631.4810 7274.2214 59658.8743 302.4752 52384.6529 59728.0730 301.6343 PRESSURE: 387900 0 0 0 0 0 0 0 0 0 GPRESSURE: 387900 0 0 0 0 0 0 0 0 0 PRESSAVG: 387900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387900 0 0 0 0 0 0 0 0 0 ENERGY: 387900 3840.7745 6576.0770 5401.6082 1260.3214 -46.5990 -1332.8307 0.0000 36660.0218 7202.4635 59561.8367 299.4914 52359.3732 59627.7187 299.7450 PRESSURE: 388000 0 0 0 0 0 0 0 0 0 GPRESSURE: 388000 0 0 0 0 0 0 0 0 0 PRESSAVG: 388000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388000 0 0 0 0 0 0 0 0 0 TIMING: 388000 CPU: 7914.78, 0.0198627/step Wall: 7948.99, 0.0199467/step, 0.631645 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 388000 3849.7694 6594.4705 5396.5878 1252.9523 -47.5283 -1285.8331 0.0000 36655.7411 7114.9829 59531.1426 295.8538 52416.1596 59595.6629 297.3283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 388000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 388000 WRITING COORDINATES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 388100 0 0 0 0 0 0 0 0 0 GPRESSURE: 388100 0 0 0 0 0 0 0 0 0 PRESSAVG: 388100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388100 0 0 0 0 0 0 0 0 0 ENERGY: 388100 3868.8933 6590.1211 5379.0784 1203.1684 -46.8942 -1316.6572 0.0000 36669.5977 7226.0757 59573.3832 300.4732 52347.3075 59630.6572 298.0092 PRESSURE: 388200 0 0 0 0 0 0 0 0 0 GPRESSURE: 388200 0 0 0 0 0 0 0 0 0 PRESSAVG: 388200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388200 0 0 0 0 0 0 0 0 0 ENERGY: 388200 3867.9714 6687.5689 5407.0707 1180.7777 -47.7424 -1386.4890 0.0000 36654.8213 7248.4780 59612.4567 301.4047 52363.9787 59674.4335 298.5446 LDB: ============= START OF LOAD BALANCING ============== 7955.09 LDB: ============== END OF LOAD BALANCING =============== 7955.09 LDB: =============== DONE WITH MIGRATION ================ 7955.09 PRESSURE: 388300 0 0 0 0 0 0 0 0 0 GPRESSURE: 388300 0 0 0 0 0 0 0 0 0 PRESSAVG: 388300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388300 0 0 0 0 0 0 0 0 0 ENERGY: 388300 4016.6528 6491.4849 5442.4323 1257.1441 -47.2633 -1312.6921 0.0000 36662.6952 7072.4684 59582.9222 294.0859 52510.4538 59640.7137 298.8219 LDB: ============= START OF LOAD BALANCING ============== 7957.09 LDB: ============== END OF LOAD BALANCING =============== 7957.09 LDB: =============== DONE WITH MIGRATION ================ 7957.09 PRESSURE: 388400 0 0 0 0 0 0 0 0 0 GPRESSURE: 388400 0 0 0 0 0 0 0 0 0 PRESSAVG: 388400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388400 0 0 0 0 0 0 0 0 0 ENERGY: 388400 3828.3170 6592.7376 5455.7864 1257.3517 -46.1873 -1324.1560 0.0000 36650.5758 7217.7779 59632.2030 300.1282 52414.4252 59689.9521 298.1498 PRESSURE: 388500 0 0 0 0 0 0 0 0 0 GPRESSURE: 388500 0 0 0 0 0 0 0 0 0 PRESSAVG: 388500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388500 0 0 0 0 0 0 0 0 0 ENERGY: 388500 3821.9624 6594.9537 5358.2870 1239.6519 -45.4872 -1251.0371 0.0000 36609.3353 7272.4708 59600.1367 302.4024 52327.6659 59664.8250 301.0367 PRESSURE: 388600 0 0 0 0 0 0 0 0 0 GPRESSURE: 388600 0 0 0 0 0 0 0 0 0 PRESSAVG: 388600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388600 0 0 0 0 0 0 0 0 0 ENERGY: 388600 3896.4613 6613.2529 5393.0770 1266.0902 -46.1556 -1309.3815 0.0000 36605.9561 7197.0249 59616.3253 299.2652 52419.3004 59674.8348 299.3588 PRESSURE: 388700 0 0 0 0 0 0 0 0 0 GPRESSURE: 388700 0 0 0 0 0 0 0 0 0 PRESSAVG: 388700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388700 0 0 0 0 0 0 0 0 0 ENERGY: 388700 3928.3294 6680.3529 5431.8746 1219.1367 -46.3721 -1364.5425 0.0000 36628.7665 7195.4440 59672.9896 299.1995 52477.5455 59743.2704 300.5841 PRESSURE: 388800 0 0 0 0 0 0 0 0 0 GPRESSURE: 388800 0 0 0 0 0 0 0 0 0 PRESSAVG: 388800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388800 0 0 0 0 0 0 0 0 0 ENERGY: 388800 3923.1534 6614.8378 5441.2402 1277.7968 -48.2109 -1339.1103 0.0000 36619.5969 7210.3075 59699.6114 299.8175 52489.3038 59756.3086 299.9148 PRESSURE: 388900 0 0 0 0 0 0 0 0 0 GPRESSURE: 388900 0 0 0 0 0 0 0 0 0 PRESSAVG: 388900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388900 0 0 0 0 0 0 0 0 0 ENERGY: 388900 3939.1571 6664.3736 5426.6168 1234.8195 -48.0409 -1345.2818 0.0000 36632.9278 7238.9244 59743.4966 301.0075 52504.5722 59801.2648 301.1975 PRESSURE: 389000 0 0 0 0 0 0 0 0 0 GPRESSURE: 389000 0 0 0 0 0 0 0 0 0 PRESSAVG: 389000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389000 0 0 0 0 0 0 0 0 0 TIMING: 389000 CPU: 7934.64, 0.0198637/step Wall: 7968.93, 0.019937/step, 0.625799 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 389000 3852.4927 6642.2135 5449.0985 1232.3947 -45.2026 -1216.8430 0.0000 36601.3949 7264.5404 59780.0891 302.0726 52515.5487 59847.4722 303.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 389000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 389000 WRITING COORDINATES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 389100 0 0 0 0 0 0 0 0 0 GPRESSURE: 389100 0 0 0 0 0 0 0 0 0 PRESSAVG: 389100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389100 0 0 0 0 0 0 0 0 0 ENERGY: 389100 3959.5052 6616.5774 5424.2696 1227.8192 -45.9143 -1359.2400 0.0000 36621.1484 7323.9780 59768.1435 304.5442 52444.1655 59839.3469 302.4283 PRESSURE: 389200 0 0 0 0 0 0 0 0 0 GPRESSURE: 389200 0 0 0 0 0 0 0 0 0 PRESSAVG: 389200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389200 0 0 0 0 0 0 0 0 0 ENERGY: 389200 3961.1495 6669.4490 5484.1239 1210.2298 -45.5971 -1298.3029 0.0000 36586.5631 7276.6946 59844.3100 302.5780 52567.6154 59908.9635 303.5352 PRESSURE: 389300 0 0 0 0 0 0 0 0 0 GPRESSURE: 389300 0 0 0 0 0 0 0 0 0 PRESSAVG: 389300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389300 0 0 0 0 0 0 0 0 0 ENERGY: 389300 3873.1390 6685.9723 5454.5033 1248.6479 -46.3392 -1302.0879 0.0000 36610.6846 7251.6430 59776.1631 301.5363 52524.5200 59842.3293 302.9202 PRESSURE: 389400 0 0 0 0 0 0 0 0 0 GPRESSURE: 389400 0 0 0 0 0 0 0 0 0 PRESSAVG: 389400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389400 0 0 0 0 0 0 0 0 0 ENERGY: 389400 3831.6057 6646.8558 5494.3203 1237.9213 -45.9580 -1235.0574 0.0000 36593.1375 7226.6731 59749.4982 300.4980 52522.8251 59810.7772 302.0316 PRESSURE: 389500 0 0 0 0 0 0 0 0 0 GPRESSURE: 389500 0 0 0 0 0 0 0 0 0 PRESSAVG: 389500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389500 0 0 0 0 0 0 0 0 0 ENERGY: 389500 3878.1345 6655.4700 5507.9733 1237.8995 -44.6396 -1293.9370 0.0000 36588.0143 7256.4812 59785.3962 301.7375 52528.9150 59853.3051 302.2367 PRESSURE: 389600 0 0 0 0 0 0 0 0 0 GPRESSURE: 389600 0 0 0 0 0 0 0 0 0 PRESSAVG: 389600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389600 0 0 0 0 0 0 0 0 0 ENERGY: 389600 3926.1098 6645.5707 5471.2374 1225.9717 -45.2927 -1305.8440 0.0000 36595.0217 7280.7905 59793.5652 302.7483 52512.7747 59859.7902 302.3358 PRESSURE: 389700 0 0 0 0 0 0 0 0 0 GPRESSURE: 389700 0 0 0 0 0 0 0 0 0 PRESSAVG: 389700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389700 0 0 0 0 0 0 0 0 0 ENERGY: 389700 3960.5766 6595.6053 5447.4781 1218.6916 -46.7138 -1371.0565 0.0000 36603.2173 7309.6758 59717.4743 303.9494 52407.7985 59779.2409 302.6505 PRESSURE: 389800 0 0 0 0 0 0 0 0 0 GPRESSURE: 389800 0 0 0 0 0 0 0 0 0 PRESSAVG: 389800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389800 0 0 0 0 0 0 0 0 0 ENERGY: 389800 3939.4079 6659.2502 5461.8851 1225.7838 -47.0711 -1283.0710 0.0000 36610.5661 7195.7754 59762.5264 299.2133 52566.7510 59829.4705 302.3321 PRESSURE: 389900 0 0 0 0 0 0 0 0 0 GPRESSURE: 389900 0 0 0 0 0 0 0 0 0 PRESSAVG: 389900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389900 0 0 0 0 0 0 0 0 0 ENERGY: 389900 3978.4875 6600.1647 5398.3568 1234.5676 -46.8085 -1262.8416 0.0000 36614.8983 7256.1722 59772.9971 301.7247 52516.8249 59833.7683 302.3181 PRESSURE: 390000 0 0 0 0 0 0 0 0 0 GPRESSURE: 390000 0 0 0 0 0 0 0 0 0 PRESSAVG: 390000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390000 0 0 0 0 0 0 0 0 0 TIMING: 390000 CPU: 7954.49, 0.0198504/step Wall: 7988.85, 0.019925/step, 0.619888 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390000 3912.7398 6600.4603 5457.9757 1234.0142 -46.9211 -1342.7245 0.0000 36629.5637 7318.6339 59763.7419 304.3219 52445.1080 59830.0615 302.0278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 390100 0 0 0 0 0 0 0 0 0 GPRESSURE: 390100 0 0 0 0 0 0 0 0 0 PRESSAVG: 390100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390100 0 0 0 0 0 0 0 0 0 ENERGY: 390100 3897.7482 6607.2747 5444.8059 1221.4251 -45.1659 -1407.5787 0.0000 36646.3130 7376.1907 59741.0129 306.7153 52364.8223 59805.2686 302.5399 PRESSURE: 390200 0 0 0 0 0 0 0 0 0 GPRESSURE: 390200 0 0 0 0 0 0 0 0 0 PRESSAVG: 390200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390200 0 0 0 0 0 0 0 0 0 ENERGY: 390200 3905.6564 6548.0023 5436.7340 1239.0541 -48.1861 -1281.1884 0.0000 36631.3206 7343.1121 59774.5051 305.3398 52431.3930 59845.0181 302.2423 PRESSURE: 390300 0 0 0 0 0 0 0 0 0 GPRESSURE: 390300 0 0 0 0 0 0 0 0 0 PRESSAVG: 390300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390300 0 0 0 0 0 0 0 0 0 ENERGY: 390300 3898.0731 6661.6993 5473.4777 1204.1113 -46.1173 -1329.4409 0.0000 36609.3505 7244.9160 59716.0697 301.2566 52471.1537 59775.9155 302.7736 PRESSURE: 390400 0 0 0 0 0 0 0 0 0 GPRESSURE: 390400 0 0 0 0 0 0 0 0 0 PRESSAVG: 390400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390400 0 0 0 0 0 0 0 0 0 ENERGY: 390400 3930.7165 6630.0384 5457.3956 1200.0249 -47.0261 -1284.4009 0.0000 36607.4866 7195.6368 59689.8718 299.2075 52494.2350 59759.3524 301.7666 PRESSURE: 390500 0 0 0 0 0 0 0 0 0 GPRESSURE: 390500 0 0 0 0 0 0 0 0 0 PRESSAVG: 390500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390500 0 0 0 0 0 0 0 0 0 ENERGY: 390500 3975.5540 6572.1699 5459.1450 1181.4677 -48.8369 -1270.5504 0.0000 36592.3639 7253.9529 59715.2661 301.6324 52461.3133 59779.6453 300.7493 PRESSURE: 390600 0 0 0 0 0 0 0 0 0 GPRESSURE: 390600 0 0 0 0 0 0 0 0 0 PRESSAVG: 390600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390600 0 0 0 0 0 0 0 0 0 ENERGY: 390600 3967.8668 6646.9372 5490.1025 1241.9746 -47.9695 -1326.1275 0.0000 36609.2184 7100.3196 59682.3221 295.2440 52582.0025 59739.3428 301.5054 PRESSURE: 390700 0 0 0 0 0 0 0 0 0 GPRESSURE: 390700 0 0 0 0 0 0 0 0 0 PRESSAVG: 390700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390700 0 0 0 0 0 0 0 0 0 ENERGY: 390700 3953.9908 6685.4666 5477.9622 1231.6497 -49.5685 -1366.5596 0.0000 36596.9138 7236.8741 59766.7291 300.9222 52529.8550 59829.9335 301.8309 PRESSURE: 390800 0 0 0 0 0 0 0 0 0 GPRESSURE: 390800 0 0 0 0 0 0 0 0 0 PRESSAVG: 390800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390800 0 0 0 0 0 0 0 0 0 ENERGY: 390800 3889.1428 6705.6302 5398.7288 1240.5649 -46.6678 -1299.0792 0.0000 36596.9449 7274.9895 59760.2541 302.5071 52485.2646 59823.8282 302.4593 PRESSURE: 390900 0 0 0 0 0 0 0 0 0 GPRESSURE: 390900 0 0 0 0 0 0 0 0 0 PRESSAVG: 390900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390900 0 0 0 0 0 0 0 0 0 ENERGY: 390900 3932.7002 6660.7843 5474.0473 1246.7101 -46.6923 -1328.1461 0.0000 36641.7275 7163.4818 59744.6127 297.8704 52581.1309 59805.2251 301.8573 PRESSURE: 391000 0 0 0 0 0 0 0 0 0 GPRESSURE: 391000 0 0 0 0 0 0 0 0 0 PRESSAVG: 391000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391000 0 0 0 0 0 0 0 0 0 TIMING: 391000 CPU: 7974.35, 0.0198581/step Wall: 8008.81, 0.019959/step, 0.615404 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 391000 3953.9526 6578.6101 5452.2938 1247.6160 -45.5993 -1267.0131 0.0000 36634.4026 7213.6632 59767.9258 299.9571 52554.2626 59828.9762 302.1401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 391000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 391000 WRITING COORDINATES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391100 0 0 0 0 0 0 0 0 0 GPRESSURE: 391100 0 0 0 0 0 0 0 0 0 PRESSAVG: 391100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391100 0 0 0 0 0 0 0 0 0 ENERGY: 391100 3905.8573 6608.5797 5397.6696 1238.0521 -46.5508 -1281.7688 0.0000 36652.4461 7271.4052 59745.6904 302.3581 52474.2852 59808.7227 301.3655 PRESSURE: 391200 0 0 0 0 0 0 0 0 0 GPRESSURE: 391200 0 0 0 0 0 0 0 0 0 PRESSAVG: 391200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391200 0 0 0 0 0 0 0 0 0 ENERGY: 391200 3871.3576 6589.7273 5391.4077 1237.9571 -47.2184 -1299.0609 0.0000 36684.4538 7195.6001 59624.2242 299.2060 52428.6242 59684.8447 300.2633 PRESSURE: 391300 0 0 0 0 0 0 0 0 0 GPRESSURE: 391300 0 0 0 0 0 0 0 0 0 PRESSAVG: 391300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391300 0 0 0 0 0 0 0 0 0 ENERGY: 391300 3908.9423 6514.5212 5418.9886 1279.3635 -45.2562 -1359.2472 0.0000 36678.8745 7183.1359 59579.3226 298.6877 52396.1867 59640.4018 298.8205 PRESSURE: 391400 0 0 0 0 0 0 0 0 0 GPRESSURE: 391400 0 0 0 0 0 0 0 0 0 PRESSAVG: 391400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391400 0 0 0 0 0 0 0 0 0 ENERGY: 391400 3920.4636 6544.3760 5443.1372 1245.2898 -45.8790 -1413.5924 0.0000 36682.6768 7245.2103 59621.6822 301.2689 52376.4719 59684.2846 299.3581 PRESSURE: 391500 0 0 0 0 0 0 0 0 0 GPRESSURE: 391500 0 0 0 0 0 0 0 0 0 PRESSAVG: 391500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391500 0 0 0 0 0 0 0 0 0 ENERGY: 391500 3934.6928 6580.8514 5454.0728 1212.9249 -46.0336 -1331.9011 0.0000 36652.4485 7092.7684 59549.8241 294.9300 52457.0557 59615.6438 298.4242 PRESSURE: 391600 0 0 0 0 0 0 0 0 0 GPRESSURE: 391600 0 0 0 0 0 0 0 0 0 PRESSAVG: 391600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391600 0 0 0 0 0 0 0 0 0 ENERGY: 391600 3827.8123 6601.4462 5388.8899 1239.0190 -45.9609 -1276.8170 0.0000 36654.7073 7182.1654 59571.2622 298.6473 52389.0968 59628.6640 296.5490 PRESSURE: 391700 0 0 0 0 0 0 0 0 0 GPRESSURE: 391700 0 0 0 0 0 0 0 0 0 PRESSAVG: 391700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391700 0 0 0 0 0 0 0 0 0 ENERGY: 391700 3844.8587 6513.1248 5393.2735 1249.3149 -47.5972 -1266.0357 0.0000 36631.1223 7204.2087 59522.2701 299.5639 52318.0614 59588.1722 297.5015 PRESSURE: 391800 0 0 0 0 0 0 0 0 0 GPRESSURE: 391800 0 0 0 0 0 0 0 0 0 PRESSAVG: 391800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391800 0 0 0 0 0 0 0 0 0 ENERGY: 391800 3997.0136 6542.5661 5411.4574 1235.0472 -46.2660 -1425.1678 0.0000 36678.5612 7116.4919 59509.7035 295.9165 52393.2116 59576.1501 296.1578 PRESSURE: 391900 0 0 0 0 0 0 0 0 0 GPRESSURE: 391900 0 0 0 0 0 0 0 0 0 PRESSAVG: 391900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391900 0 0 0 0 0 0 0 0 0 ENERGY: 391900 3869.5119 6654.5976 5442.7890 1259.6128 -44.7514 -1397.5147 0.0000 36665.3944 7147.8475 59597.4871 297.2203 52449.6397 59660.9662 298.2302 PRESSURE: 392000 0 0 0 0 0 0 0 0 0 GPRESSURE: 392000 0 0 0 0 0 0 0 0 0 PRESSAVG: 392000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392000 0 0 0 0 0 0 0 0 0 TIMING: 392000 CPU: 7994.18, 0.0198285/step Wall: 8028.72, 0.0199036/step, 0.608164 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 392000 3899.0786 6575.2156 5413.6642 1216.3257 -45.6512 -1322.6535 0.0000 36660.4221 7216.8003 59613.2019 300.0875 52396.4015 59675.7935 299.0543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 392000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 392000 WRITING COORDINATES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 392100 0 0 0 0 0 0 0 0 0 GPRESSURE: 392100 0 0 0 0 0 0 0 0 0 PRESSAVG: 392100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392100 0 0 0 0 0 0 0 0 0 ENERGY: 392100 3942.6311 6646.9523 5450.5243 1197.0600 -44.5861 -1392.0578 0.0000 36656.2080 7171.8883 59628.6202 298.2200 52456.7318 59696.2934 298.5704 PRESSURE: 392200 0 0 0 0 0 0 0 0 0 GPRESSURE: 392200 0 0 0 0 0 0 0 0 0 PRESSAVG: 392200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392200 0 0 0 0 0 0 0 0 0 ENERGY: 392200 3879.6708 6664.6652 5425.1697 1215.6226 -43.2707 -1300.4248 0.0000 36607.6908 7308.2848 59757.4084 303.8916 52449.1236 59825.7684 301.0995 LDB: ============= START OF LOAD BALANCING ============== 8034.83 LDB: ============== END OF LOAD BALANCING =============== 8034.83 LDB: =============== DONE WITH MIGRATION ================ 8034.83 PRESSURE: 392300 0 0 0 0 0 0 0 0 0 GPRESSURE: 392300 0 0 0 0 0 0 0 0 0 PRESSAVG: 392300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392300 0 0 0 0 0 0 0 0 0 ENERGY: 392300 3900.0196 6521.0106 5424.6119 1241.1917 -45.7797 -1309.5426 0.0000 36627.3819 7266.0970 59624.9904 302.1374 52358.8934 59691.2461 301.0159 LDB: ============= START OF LOAD BALANCING ============== 8036.84 LDB: ============== END OF LOAD BALANCING =============== 8036.84 LDB: =============== DONE WITH MIGRATION ================ 8036.84 PRESSURE: 392400 0 0 0 0 0 0 0 0 0 GPRESSURE: 392400 0 0 0 0 0 0 0 0 0 PRESSAVG: 392400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392400 0 0 0 0 0 0 0 0 0 ENERGY: 392400 3875.8221 6572.7069 5403.0261 1250.8135 -45.8893 -1324.0453 0.0000 36642.0674 7162.4868 59536.9882 297.8291 52374.5014 59598.3190 298.8227 PRESSURE: 392500 0 0 0 0 0 0 0 0 0 GPRESSURE: 392500 0 0 0 0 0 0 0 0 0 PRESSAVG: 392500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392500 0 0 0 0 0 0 0 0 0 ENERGY: 392500 3873.6664 6691.2600 5462.1399 1231.7456 -47.0846 -1353.6686 0.0000 36656.1825 7149.9438 59664.1850 297.3075 52514.2412 59720.8220 298.0271 PRESSURE: 392600 0 0 0 0 0 0 0 0 0 GPRESSURE: 392600 0 0 0 0 0 0 0 0 0 PRESSAVG: 392600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392600 0 0 0 0 0 0 0 0 0 ENERGY: 392600 3892.7595 6675.9712 5433.8364 1233.1237 -47.4254 -1369.5478 0.0000 36636.6104 7236.6181 59691.9461 300.9116 52455.3281 59750.9737 299.7861 PRESSURE: 392700 0 0 0 0 0 0 0 0 0 GPRESSURE: 392700 0 0 0 0 0 0 0 0 0 PRESSAVG: 392700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392700 0 0 0 0 0 0 0 0 0 ENERGY: 392700 3880.0476 6549.9723 5393.5848 1220.1554 -47.4779 -1249.6495 0.0000 36611.6697 7373.0642 59731.3667 306.5852 52358.3025 59787.2706 301.6275 PRESSURE: 392800 0 0 0 0 0 0 0 0 0 GPRESSURE: 392800 0 0 0 0 0 0 0 0 0 PRESSAVG: 392800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392800 0 0 0 0 0 0 0 0 0 ENERGY: 392800 3887.8306 6719.2500 5400.0451 1211.7438 -47.3554 -1379.5972 0.0000 36625.8701 7240.9020 59658.6890 301.0897 52417.7870 59716.0081 301.3653 PRESSURE: 392900 0 0 0 0 0 0 0 0 0 GPRESSURE: 392900 0 0 0 0 0 0 0 0 0 PRESSAVG: 392900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392900 0 0 0 0 0 0 0 0 0 ENERGY: 392900 3938.8763 6548.1390 5395.0471 1257.3362 -47.9174 -1328.3650 0.0000 36632.9856 7191.8779 59587.9797 299.0512 52396.1018 59644.3364 299.7301 PRESSURE: 393000 0 0 0 0 0 0 0 0 0 GPRESSURE: 393000 0 0 0 0 0 0 0 0 0 PRESSAVG: 393000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393000 0 0 0 0 0 0 0 0 0 TIMING: 393000 CPU: 8014.06, 0.0198836/step Wall: 8048.67, 0.0199534/step, 0.604145 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 393000 3914.8162 6614.7782 5407.0501 1224.4651 -48.8181 -1261.0522 0.0000 36626.6494 7150.5189 59628.4075 297.3314 52477.8886 59688.4226 298.6736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 393000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 393000 WRITING COORDINATES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 393100 0 0 0 0 0 0 0 0 0 GPRESSURE: 393100 0 0 0 0 0 0 0 0 0 PRESSAVG: 393100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393100 0 0 0 0 0 0 0 0 0 ENERGY: 393100 3924.6119 6613.0479 5417.1518 1217.2092 -47.4510 -1399.0016 0.0000 36651.6585 7222.5369 59599.7636 300.3261 52377.2267 59666.1972 298.9537 PRESSURE: 393200 0 0 0 0 0 0 0 0 0 GPRESSURE: 393200 0 0 0 0 0 0 0 0 0 PRESSAVG: 393200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393200 0 0 0 0 0 0 0 0 0 ENERGY: 393200 3868.3422 6618.2791 5423.8595 1211.8744 -46.5677 -1352.5356 0.0000 36639.1931 7231.7171 59594.1620 300.7078 52362.4449 59658.4203 299.1209 PRESSURE: 393300 0 0 0 0 0 0 0 0 0 GPRESSURE: 393300 0 0 0 0 0 0 0 0 0 PRESSAVG: 393300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393300 0 0 0 0 0 0 0 0 0 ENERGY: 393300 3942.9254 6656.0947 5389.5728 1198.7302 -44.9149 -1352.2298 0.0000 36638.1950 7125.2944 59553.6678 296.2825 52428.3734 59615.5383 297.6721 PRESSURE: 393400 0 0 0 0 0 0 0 0 0 GPRESSURE: 393400 0 0 0 0 0 0 0 0 0 PRESSAVG: 393400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393400 0 0 0 0 0 0 0 0 0 ENERGY: 393400 3907.9841 6660.9939 5384.5281 1187.1372 -46.7045 -1304.0204 0.0000 36646.1329 7164.9501 59601.0014 297.9315 52436.0513 59663.6312 298.4665 PRESSURE: 393500 0 0 0 0 0 0 0 0 0 GPRESSURE: 393500 0 0 0 0 0 0 0 0 0 PRESSAVG: 393500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393500 0 0 0 0 0 0 0 0 0 ENERGY: 393500 3922.1704 6626.0561 5418.0318 1233.7563 -47.3536 -1298.6638 0.0000 36632.9496 7154.2671 59641.2138 297.4873 52486.9467 59706.2850 299.9114 PRESSURE: 393600 0 0 0 0 0 0 0 0 0 GPRESSURE: 393600 0 0 0 0 0 0 0 0 0 PRESSAVG: 393600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393600 0 0 0 0 0 0 0 0 0 ENERGY: 393600 3885.2399 6657.6447 5399.2961 1225.2223 -47.9072 -1346.8816 0.0000 36642.8876 7153.5278 59569.0296 297.4565 52415.5017 59632.3427 299.5662 PRESSURE: 393700 0 0 0 0 0 0 0 0 0 GPRESSURE: 393700 0 0 0 0 0 0 0 0 0 PRESSAVG: 393700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393700 0 0 0 0 0 0 0 0 0 ENERGY: 393700 3919.0280 6608.8957 5388.8688 1234.0390 -46.9951 -1327.9638 0.0000 36645.8474 7239.1681 59660.8880 301.0176 52421.7199 59723.5351 299.1389 PRESSURE: 393800 0 0 0 0 0 0 0 0 0 GPRESSURE: 393800 0 0 0 0 0 0 0 0 0 PRESSAVG: 393800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393800 0 0 0 0 0 0 0 0 0 ENERGY: 393800 3925.0040 6588.6155 5438.8620 1227.4889 -46.7006 -1363.8151 0.0000 36658.1920 7219.6805 59647.3272 300.2073 52427.6467 59714.1538 301.5342 PRESSURE: 393900 0 0 0 0 0 0 0 0 0 GPRESSURE: 393900 0 0 0 0 0 0 0 0 0 PRESSAVG: 393900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393900 0 0 0 0 0 0 0 0 0 ENERGY: 393900 3899.5492 6548.4191 5413.0791 1210.2608 -45.5858 -1331.3380 0.0000 36648.0708 7231.3601 59573.8153 300.6929 52342.4553 59640.1039 298.3486 PRESSURE: 394000 0 0 0 0 0 0 0 0 0 GPRESSURE: 394000 0 0 0 0 0 0 0 0 0 PRESSAVG: 394000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394000 0 0 0 0 0 0 0 0 0 TIMING: 394000 CPU: 8033.92, 0.0198635/step Wall: 8068.6, 0.019934/step, 0.598019 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 394000 3915.7000 6502.4853 5420.9141 1256.1234 -46.2945 -1323.4449 0.0000 36647.9310 7203.5877 59577.0021 299.5381 52373.4144 59638.0730 298.4844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 394000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 394000 WRITING COORDINATES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 394100 0 0 0 0 0 0 0 0 0 GPRESSURE: 394100 0 0 0 0 0 0 0 0 0 PRESSAVG: 394100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394100 0 0 0 0 0 0 0 0 0 ENERGY: 394100 3886.2757 6479.9206 5351.1386 1243.1237 -46.2906 -1255.1381 0.0000 36646.5141 7210.5115 59516.0555 299.8260 52305.5440 59576.8364 297.7177 PRESSURE: 394200 0 0 0 0 0 0 0 0 0 GPRESSURE: 394200 0 0 0 0 0 0 0 0 0 PRESSAVG: 394200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394200 0 0 0 0 0 0 0 0 0 ENERGY: 394200 3901.7952 6568.0612 5359.6919 1208.8930 -43.9005 -1355.2339 0.0000 36662.5557 7232.3030 59534.1656 300.7321 52301.8626 59599.1292 297.3982 PRESSURE: 394300 0 0 0 0 0 0 0 0 0 GPRESSURE: 394300 0 0 0 0 0 0 0 0 0 PRESSAVG: 394300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394300 0 0 0 0 0 0 0 0 0 ENERGY: 394300 3877.8836 6612.4292 5379.2263 1189.8519 -44.4748 -1295.4765 0.0000 36636.0408 7195.9585 59551.4390 299.2209 52355.4804 59616.4832 298.8589 PRESSURE: 394400 0 0 0 0 0 0 0 0 0 GPRESSURE: 394400 0 0 0 0 0 0 0 0 0 PRESSAVG: 394400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394400 0 0 0 0 0 0 0 0 0 ENERGY: 394400 3961.8971 6547.0807 5399.7033 1236.7098 -45.6867 -1367.7410 0.0000 36636.7391 7193.2892 59561.9915 299.1099 52368.7024 59625.1331 297.0074 PRESSURE: 394500 0 0 0 0 0 0 0 0 0 GPRESSURE: 394500 0 0 0 0 0 0 0 0 0 PRESSAVG: 394500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394500 0 0 0 0 0 0 0 0 0 ENERGY: 394500 3823.6501 6606.5325 5432.8320 1248.3600 -43.3253 -1172.9711 0.0000 36601.8794 7174.4124 59671.3701 298.3250 52496.9577 59729.1892 298.2555 PRESSURE: 394600 0 0 0 0 0 0 0 0 0 GPRESSURE: 394600 0 0 0 0 0 0 0 0 0 PRESSAVG: 394600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394600 0 0 0 0 0 0 0 0 0 ENERGY: 394600 3925.6819 6603.5671 5398.5098 1261.7175 -43.2860 -1332.7306 0.0000 36625.4493 7227.7221 59666.6312 300.5417 52438.9090 59726.6895 300.5828 PRESSURE: 394700 0 0 0 0 0 0 0 0 0 GPRESSURE: 394700 0 0 0 0 0 0 0 0 0 PRESSAVG: 394700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394700 0 0 0 0 0 0 0 0 0 ENERGY: 394700 3962.2693 6634.2425 5385.6630 1225.6669 -46.0989 -1364.6529 0.0000 36634.5542 7219.2513 59650.8954 300.1894 52431.6441 59711.7045 301.4902 PRESSURE: 394800 0 0 0 0 0 0 0 0 0 GPRESSURE: 394800 0 0 0 0 0 0 0 0 0 PRESSAVG: 394800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394800 0 0 0 0 0 0 0 0 0 ENERGY: 394800 3843.5483 6637.2667 5361.9146 1236.4576 -46.3751 -1281.0036 0.0000 36642.6969 7233.8411 59628.3466 300.7961 52394.5055 59686.6726 300.5398 PRESSURE: 394900 0 0 0 0 0 0 0 0 0 GPRESSURE: 394900 0 0 0 0 0 0 0 0 0 PRESSAVG: 394900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394900 0 0 0 0 0 0 0 0 0 ENERGY: 394900 3958.8126 6626.7422 5408.6801 1228.0172 -45.1686 -1371.1559 0.0000 36617.3366 7211.0261 59634.2903 299.8474 52423.2642 59695.4508 300.9492 PRESSURE: 395000 0 0 0 0 0 0 0 0 0 GPRESSURE: 395000 0 0 0 0 0 0 0 0 0 PRESSAVG: 395000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395000 0 0 0 0 0 0 0 0 0 TIMING: 395000 CPU: 8053.76, 0.0198397/step Wall: 8088.55, 0.0199499/step, 0.592955 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 395000 3872.8798 6598.8150 5389.9631 1251.4284 -44.8404 -1333.2120 0.0000 36624.9983 7224.0997 59584.1319 300.3910 52360.0322 59651.3653 298.7051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 395100 0 0 0 0 0 0 0 0 0 GPRESSURE: 395100 0 0 0 0 0 0 0 0 0 PRESSAVG: 395100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395100 0 0 0 0 0 0 0 0 0 ENERGY: 395100 3831.9441 6547.5372 5399.7933 1242.0252 -45.2131 -1272.0062 0.0000 36636.9290 7233.1982 59574.2077 300.7694 52341.0095 59636.5259 298.6907 PRESSURE: 395200 0 0 0 0 0 0 0 0 0 GPRESSURE: 395200 0 0 0 0 0 0 0 0 0 PRESSAVG: 395200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395200 0 0 0 0 0 0 0 0 0 ENERGY: 395200 3901.7296 6569.1723 5415.1370 1221.7114 -43.3627 -1345.8179 0.0000 36636.5363 7212.1290 59567.2351 299.8933 52355.1061 59631.0232 297.5526 PRESSURE: 395300 0 0 0 0 0 0 0 0 0 GPRESSURE: 395300 0 0 0 0 0 0 0 0 0 PRESSAVG: 395300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395300 0 0 0 0 0 0 0 0 0 ENERGY: 395300 3929.5710 6698.5926 5431.1448 1204.3949 -46.1871 -1360.4071 0.0000 36635.5604 7150.1036 59642.7730 297.3141 52492.6694 59699.8815 299.7525 PRESSURE: 395400 0 0 0 0 0 0 0 0 0 GPRESSURE: 395400 0 0 0 0 0 0 0 0 0 PRESSAVG: 395400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395400 0 0 0 0 0 0 0 0 0 ENERGY: 395400 3831.6949 6657.9810 5465.5580 1244.3368 -47.0885 -1398.7677 0.0000 36619.5540 7223.1387 59596.4073 300.3511 52373.2685 59661.7027 299.0582 PRESSURE: 395500 0 0 0 0 0 0 0 0 0 GPRESSURE: 395500 0 0 0 0 0 0 0 0 0 PRESSAVG: 395500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395500 0 0 0 0 0 0 0 0 0 ENERGY: 395500 3974.5878 6520.4728 5443.7139 1233.3494 -45.1115 -1295.8083 0.0000 36633.2537 7160.3517 59624.8093 297.7403 52464.4576 59683.2687 299.7190 PRESSURE: 395600 0 0 0 0 0 0 0 0 0 GPRESSURE: 395600 0 0 0 0 0 0 0 0 0 PRESSAVG: 395600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395600 0 0 0 0 0 0 0 0 0 ENERGY: 395600 3901.3641 6556.1018 5453.7107 1243.2716 -44.1003 -1331.1439 0.0000 36629.5393 7236.0483 59644.7917 300.8879 52408.7434 59710.4277 299.5514 PRESSURE: 395700 0 0 0 0 0 0 0 0 0 GPRESSURE: 395700 0 0 0 0 0 0 0 0 0 PRESSAVG: 395700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395700 0 0 0 0 0 0 0 0 0 ENERGY: 395700 3895.9988 6568.3208 5410.3280 1231.4230 -44.8319 -1317.2250 0.0000 36625.5588 7299.3039 59668.8763 303.5182 52369.5725 59735.4061 300.5233 PRESSURE: 395800 0 0 0 0 0 0 0 0 0 GPRESSURE: 395800 0 0 0 0 0 0 0 0 0 PRESSAVG: 395800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395800 0 0 0 0 0 0 0 0 0 ENERGY: 395800 3871.4687 6594.2074 5395.1472 1239.3854 -44.2384 -1317.7356 0.0000 36614.2507 7238.4076 59590.8930 300.9860 52352.4854 59651.4237 299.9731 PRESSURE: 395900 0 0 0 0 0 0 0 0 0 GPRESSURE: 395900 0 0 0 0 0 0 0 0 0 PRESSAVG: 395900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395900 0 0 0 0 0 0 0 0 0 ENERGY: 395900 3855.1572 6684.5259 5396.5135 1198.3214 -44.6965 -1321.2023 0.0000 36610.8573 7175.8864 59555.3629 298.3862 52379.4765 59619.5671 298.6860 PRESSURE: 396000 0 0 0 0 0 0 0 0 0 GPRESSURE: 396000 0 0 0 0 0 0 0 0 0 PRESSAVG: 396000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396000 0 0 0 0 0 0 0 0 0 TIMING: 396000 CPU: 8073.64, 0.019874/step Wall: 8108.5, 0.0199436/step, 0.587229 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 396000 3916.5961 6667.5302 5380.3657 1279.3197 -44.9419 -1366.2054 0.0000 36640.4784 7170.4933 59643.6361 298.1620 52473.1428 59708.2900 298.8096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 396000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 396000 WRITING COORDINATES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 396100 0 0 0 0 0 0 0 0 0 GPRESSURE: 396100 0 0 0 0 0 0 0 0 0 PRESSAVG: 396100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396100 0 0 0 0 0 0 0 0 0 ENERGY: 396100 3904.8515 6576.4804 5390.6275 1242.6287 -44.9061 -1350.4806 0.0000 36640.0463 7303.7992 59663.0469 303.7051 52359.2478 59734.2561 300.8215 PRESSURE: 396200 0 0 0 0 0 0 0 0 0 GPRESSURE: 396200 0 0 0 0 0 0 0 0 0 PRESSAVG: 396200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396200 0 0 0 0 0 0 0 0 0 ENERGY: 396200 3904.6248 6632.8957 5425.2704 1188.4176 -45.9475 -1266.5524 0.0000 36608.8290 7171.9080 59619.4458 298.2208 52447.5378 59677.5250 300.2711 LDB: ============= START OF LOAD BALANCING ============== 8114.61 LDB: ============== END OF LOAD BALANCING =============== 8114.61 LDB: =============== DONE WITH MIGRATION ================ 8114.61 PRESSURE: 396300 0 0 0 0 0 0 0 0 0 GPRESSURE: 396300 0 0 0 0 0 0 0 0 0 PRESSAVG: 396300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396300 0 0 0 0 0 0 0 0 0 ENERGY: 396300 3933.8574 6553.8922 5421.8162 1261.0079 -44.9927 -1348.8968 0.0000 36612.9615 7343.5430 59733.1887 305.3577 52389.6458 59806.2518 301.0336 LDB: ============= START OF LOAD BALANCING ============== 8116.61 LDB: ============== END OF LOAD BALANCING =============== 8116.61 LDB: =============== DONE WITH MIGRATION ================ 8116.61 PRESSURE: 396400 0 0 0 0 0 0 0 0 0 GPRESSURE: 396400 0 0 0 0 0 0 0 0 0 PRESSAVG: 396400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396400 0 0 0 0 0 0 0 0 0 ENERGY: 396400 3875.2902 6654.5237 5416.9364 1245.8841 -43.2413 -1358.8589 0.0000 36613.4641 7259.1866 59663.1850 301.8500 52403.9983 59717.8792 302.5911 PRESSURE: 396500 0 0 0 0 0 0 0 0 0 GPRESSURE: 396500 0 0 0 0 0 0 0 0 0 PRESSAVG: 396500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396500 0 0 0 0 0 0 0 0 0 ENERGY: 396500 3860.6826 6510.7316 5436.9680 1236.2582 -44.8407 -1292.8627 0.0000 36632.3865 7255.7876 59595.1112 301.7087 52339.3235 59662.0188 298.8444 PRESSURE: 396600 0 0 0 0 0 0 0 0 0 GPRESSURE: 396600 0 0 0 0 0 0 0 0 0 PRESSAVG: 396600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396600 0 0 0 0 0 0 0 0 0 ENERGY: 396600 3909.5987 6589.1365 5456.7859 1249.4930 -45.5861 -1373.0301 0.0000 36646.8083 7228.1276 59661.3337 300.5585 52433.2061 59719.7643 300.1463 PRESSURE: 396700 0 0 0 0 0 0 0 0 0 GPRESSURE: 396700 0 0 0 0 0 0 0 0 0 PRESSAVG: 396700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396700 0 0 0 0 0 0 0 0 0 ENERGY: 396700 3951.2392 6618.4626 5408.5224 1212.5897 -46.1441 -1349.6602 0.0000 36629.2817 7202.6466 59626.9380 299.4990 52424.2914 59690.9073 299.2909 PRESSURE: 396800 0 0 0 0 0 0 0 0 0 GPRESSURE: 396800 0 0 0 0 0 0 0 0 0 PRESSAVG: 396800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396800 0 0 0 0 0 0 0 0 0 ENERGY: 396800 3988.4315 6575.9775 5430.9989 1212.8311 -47.5572 -1317.7520 0.0000 36603.5403 7224.2921 59670.7622 300.3990 52446.4702 59736.1472 300.4305 PRESSURE: 396900 0 0 0 0 0 0 0 0 0 GPRESSURE: 396900 0 0 0 0 0 0 0 0 0 PRESSAVG: 396900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396900 0 0 0 0 0 0 0 0 0 ENERGY: 396900 3886.0589 6747.1120 5451.2542 1197.0293 -43.1299 -1319.3055 0.0000 36616.4569 7205.9371 59741.4130 299.6358 52535.4759 59799.0107 300.5230 PRESSURE: 397000 0 0 0 0 0 0 0 0 0 GPRESSURE: 397000 0 0 0 0 0 0 0 0 0 PRESSAVG: 397000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397000 0 0 0 0 0 0 0 0 0 TIMING: 397000 CPU: 8093.53, 0.0198901/step Wall: 8128.46, 0.0199601/step, 0.582169 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 397000 4005.0109 6584.7350 5440.5555 1237.8476 -43.0880 -1289.4502 0.0000 36621.3884 7165.2959 59722.2952 297.9459 52556.9993 59781.4569 301.4887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 397000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 397000 WRITING COORDINATES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 397100 0 0 0 0 0 0 0 0 0 GPRESSURE: 397100 0 0 0 0 0 0 0 0 0 PRESSAVG: 397100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397100 0 0 0 0 0 0 0 0 0 ENERGY: 397100 3849.3229 6634.7841 5436.0231 1198.4281 -43.1719 -1326.3127 0.0000 36656.1116 7319.8415 59725.0267 304.3722 52405.1852 59793.2560 301.7564 PRESSURE: 397200 0 0 0 0 0 0 0 0 0 GPRESSURE: 397200 0 0 0 0 0 0 0 0 0 PRESSAVG: 397200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397200 0 0 0 0 0 0 0 0 0 ENERGY: 397200 3942.3504 6647.0013 5398.3745 1223.0494 -42.6720 -1359.9095 0.0000 36654.0186 7195.6571 59657.8697 299.2083 52462.2127 59718.2908 299.8571 PRESSURE: 397300 0 0 0 0 0 0 0 0 0 GPRESSURE: 397300 0 0 0 0 0 0 0 0 0 PRESSAVG: 397300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397300 0 0 0 0 0 0 0 0 0 ENERGY: 397300 3970.2014 6567.3788 5417.5951 1230.5943 -42.6939 -1325.6069 0.0000 36664.8750 7234.6760 59717.0199 300.8308 52482.3439 59773.5581 299.8824 PRESSURE: 397400 0 0 0 0 0 0 0 0 0 GPRESSURE: 397400 0 0 0 0 0 0 0 0 0 PRESSAVG: 397400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397400 0 0 0 0 0 0 0 0 0 ENERGY: 397400 3863.4151 6614.6940 5447.3975 1198.5337 -42.4475 -1291.6424 0.0000 36682.8799 7237.3726 59710.2028 300.9429 52472.8302 59772.5416 301.0493 PRESSURE: 397500 0 0 0 0 0 0 0 0 0 GPRESSURE: 397500 0 0 0 0 0 0 0 0 0 PRESSAVG: 397500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397500 0 0 0 0 0 0 0 0 0 ENERGY: 397500 3947.8177 6492.1464 5401.5751 1235.8479 -44.9730 -1348.0521 0.0000 36651.6468 7300.0741 59636.0828 303.5502 52336.0086 59696.6234 301.4946 PRESSURE: 397600 0 0 0 0 0 0 0 0 0 GPRESSURE: 397600 0 0 0 0 0 0 0 0 0 PRESSAVG: 397600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397600 0 0 0 0 0 0 0 0 0 ENERGY: 397600 3869.4874 6699.0932 5360.2217 1232.0115 -45.5292 -1228.5346 0.0000 36597.0344 7195.9439 59679.7284 299.2203 52483.7844 59746.4438 299.8789 PRESSURE: 397700 0 0 0 0 0 0 0 0 0 GPRESSURE: 397700 0 0 0 0 0 0 0 0 0 PRESSAVG: 397700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397700 0 0 0 0 0 0 0 0 0 ENERGY: 397700 3925.7890 6622.5131 5403.6656 1248.9256 -45.4425 -1341.3969 0.0000 36595.7864 7239.1370 59648.9772 301.0163 52409.8402 59704.7197 301.5108 PRESSURE: 397800 0 0 0 0 0 0 0 0 0 GPRESSURE: 397800 0 0 0 0 0 0 0 0 0 PRESSAVG: 397800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397800 0 0 0 0 0 0 0 0 0 ENERGY: 397800 3986.0926 6567.8238 5419.9901 1228.5560 -45.0834 -1290.4448 0.0000 36609.5706 7184.6063 59661.1112 298.7488 52476.5049 59722.9339 301.7143 PRESSURE: 397900 0 0 0 0 0 0 0 0 0 GPRESSURE: 397900 0 0 0 0 0 0 0 0 0 PRESSAVG: 397900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397900 0 0 0 0 0 0 0 0 0 ENERGY: 397900 3948.4779 6583.7313 5392.6565 1223.0776 -44.0775 -1362.2286 0.0000 36631.7054 7254.3018 59627.6445 301.6469 52373.3426 59685.7665 300.4507 PRESSURE: 398000 0 0 0 0 0 0 0 0 0 GPRESSURE: 398000 0 0 0 0 0 0 0 0 0 PRESSAVG: 398000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398000 0 0 0 0 0 0 0 0 0 TIMING: 398000 CPU: 8113.38, 0.0198543/step Wall: 8148.4, 0.0199403/step, 0.576053 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 398000 3996.3483 6666.9432 5415.2510 1217.2306 -45.8533 -1305.7126 0.0000 36630.9746 7169.0438 59744.2255 298.1017 52575.1817 59808.9707 301.1953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 398000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 398000 WRITING COORDINATES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 398100 0 0 0 0 0 0 0 0 0 GPRESSURE: 398100 0 0 0 0 0 0 0 0 0 PRESSAVG: 398100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398100 0 0 0 0 0 0 0 0 0 ENERGY: 398100 3931.6283 6585.9059 5423.7155 1243.5909 -45.5339 -1353.5654 0.0000 36639.4131 7307.6608 59732.8153 303.8657 52425.1545 59794.9033 301.6524 PRESSURE: 398200 0 0 0 0 0 0 0 0 0 GPRESSURE: 398200 0 0 0 0 0 0 0 0 0 PRESSAVG: 398200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398200 0 0 0 0 0 0 0 0 0 ENERGY: 398200 3906.2179 6594.5083 5370.5379 1261.0315 -45.1050 -1286.1099 0.0000 36623.8449 7326.8578 59751.7833 304.6639 52424.9255 59814.3157 302.6748 PRESSURE: 398300 0 0 0 0 0 0 0 0 0 GPRESSURE: 398300 0 0 0 0 0 0 0 0 0 PRESSAVG: 398300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398300 0 0 0 0 0 0 0 0 0 ENERGY: 398300 3993.5109 6619.8110 5411.8641 1237.2129 -45.2091 -1320.9801 0.0000 36608.8980 7248.9543 59754.0619 301.4245 52505.1076 59816.7582 302.7441 PRESSURE: 398400 0 0 0 0 0 0 0 0 0 GPRESSURE: 398400 0 0 0 0 0 0 0 0 0 PRESSAVG: 398400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398400 0 0 0 0 0 0 0 0 0 ENERGY: 398400 3979.5405 6565.0614 5435.4358 1251.5906 -45.3590 -1302.0637 0.0000 36650.1138 7199.0945 59733.4139 299.3513 52534.3194 59790.4619 303.0078 PRESSURE: 398500 0 0 0 0 0 0 0 0 0 GPRESSURE: 398500 0 0 0 0 0 0 0 0 0 PRESSAVG: 398500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398500 0 0 0 0 0 0 0 0 0 ENERGY: 398500 3960.0591 6597.5879 5425.7491 1210.6489 -43.9293 -1352.4253 0.0000 36660.7210 7240.0958 59698.5071 301.0562 52458.4113 59759.9524 301.5431 PRESSURE: 398600 0 0 0 0 0 0 0 0 0 GPRESSURE: 398600 0 0 0 0 0 0 0 0 0 PRESSAVG: 398600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398600 0 0 0 0 0 0 0 0 0 ENERGY: 398600 3957.0359 6589.8521 5408.9964 1215.1284 -44.3961 -1365.0076 0.0000 36668.7492 7196.3812 59626.7393 299.2385 52430.3581 59692.9050 301.7601 PRESSURE: 398700 0 0 0 0 0 0 0 0 0 GPRESSURE: 398700 0 0 0 0 0 0 0 0 0 PRESSAVG: 398700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398700 0 0 0 0 0 0 0 0 0 ENERGY: 398700 3961.9970 6561.4567 5422.8280 1220.0579 -43.7468 -1309.7044 0.0000 36636.6866 7215.9323 59665.5073 300.0514 52449.5750 59729.6985 300.6750 PRESSURE: 398800 0 0 0 0 0 0 0 0 0 GPRESSURE: 398800 0 0 0 0 0 0 0 0 0 PRESSAVG: 398800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398800 0 0 0 0 0 0 0 0 0 ENERGY: 398800 3979.3447 6488.8563 5423.7481 1258.1998 -45.7366 -1294.9411 0.0000 36621.6548 7241.9876 59673.1136 301.1348 52431.1260 59735.4891 300.3182 PRESSURE: 398900 0 0 0 0 0 0 0 0 0 GPRESSURE: 398900 0 0 0 0 0 0 0 0 0 PRESSAVG: 398900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398900 0 0 0 0 0 0 0 0 0 ENERGY: 398900 3926.9401 6608.5121 5401.9095 1216.1380 -46.2590 -1287.3568 0.0000 36617.7013 7175.0864 59612.6716 298.3530 52437.5853 59673.9700 301.5278 PRESSURE: 399000 0 0 0 0 0 0 0 0 0 GPRESSURE: 399000 0 0 0 0 0 0 0 0 0 PRESSAVG: 399000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399000 0 0 0 0 0 0 0 0 0 TIMING: 399000 CPU: 8133.25, 0.0198676/step Wall: 8168.35, 0.0199486/step, 0.57075 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 399000 3884.3023 6636.3670 5386.6969 1215.4494 -44.4506 -1316.0597 0.0000 36628.8957 7166.0538 59557.2549 297.9774 52391.2011 59619.9879 299.7493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 399000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 399000 WRITING COORDINATES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 399100 0 0 0 0 0 0 0 0 0 GPRESSURE: 399100 0 0 0 0 0 0 0 0 0 PRESSAVG: 399100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399100 0 0 0 0 0 0 0 0 0 ENERGY: 399100 3897.4159 6706.6593 5386.6415 1248.3924 -42.8263 -1406.4006 0.0000 36645.9462 7141.2021 59577.0304 296.9440 52435.8283 59641.5605 297.8369 PRESSURE: 399200 0 0 0 0 0 0 0 0 0 GPRESSURE: 399200 0 0 0 0 0 0 0 0 0 PRESSAVG: 399200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399200 0 0 0 0 0 0 0 0 0 ENERGY: 399200 4011.2047 6634.1013 5434.1221 1180.4937 -43.0286 -1367.0971 0.0000 36637.0864 7084.7358 59571.6182 294.5960 52486.8824 59635.2712 298.6265 PRESSURE: 399300 0 0 0 0 0 0 0 0 0 GPRESSURE: 399300 0 0 0 0 0 0 0 0 0 PRESSAVG: 399300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399300 0 0 0 0 0 0 0 0 0 ENERGY: 399300 3985.1067 6607.3074 5402.0832 1273.8324 -43.7185 -1389.5091 0.0000 36669.1024 7148.5974 59652.8019 297.2515 52504.2045 59720.5934 299.4476 PRESSURE: 399400 0 0 0 0 0 0 0 0 0 GPRESSURE: 399400 0 0 0 0 0 0 0 0 0 PRESSAVG: 399400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399400 0 0 0 0 0 0 0 0 0 ENERGY: 399400 4004.8879 6631.7989 5402.5061 1262.6269 -43.4333 -1352.4360 0.0000 36616.4952 7192.3927 59714.8384 299.0726 52522.4457 59775.0741 301.2087 PRESSURE: 399500 0 0 0 0 0 0 0 0 0 GPRESSURE: 399500 0 0 0 0 0 0 0 0 0 PRESSAVG: 399500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399500 0 0 0 0 0 0 0 0 0 ENERGY: 399500 3840.5150 6619.7041 5499.6415 1214.3612 -42.8456 -1258.2712 0.0000 36601.7862 7215.5157 59690.4068 300.0341 52474.8912 59751.1995 303.2520 PRESSURE: 399600 0 0 0 0 0 0 0 0 0 GPRESSURE: 399600 0 0 0 0 0 0 0 0 0 PRESSAVG: 399600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399600 0 0 0 0 0 0 0 0 0 ENERGY: 399600 4012.9320 6631.2092 5442.1559 1208.4040 -45.3508 -1340.6552 0.0000 36618.8211 7219.0566 59746.5728 300.1813 52527.5162 59814.8072 301.8624 PRESSURE: 399700 0 0 0 0 0 0 0 0 0 GPRESSURE: 399700 0 0 0 0 0 0 0 0 0 PRESSAVG: 399700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399700 0 0 0 0 0 0 0 0 0 ENERGY: 399700 4020.7083 6563.8226 5453.9804 1235.0308 -46.7464 -1370.4076 0.0000 36631.3056 7172.7556 59660.4494 298.2561 52487.6939 59731.7445 300.9861 PRESSURE: 399800 0 0 0 0 0 0 0 0 0 GPRESSURE: 399800 0 0 0 0 0 0 0 0 0 PRESSAVG: 399800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399800 0 0 0 0 0 0 0 0 0 ENERGY: 399800 3976.5526 6660.1282 5436.7665 1197.0177 -45.0152 -1370.4105 0.0000 36621.8739 7241.6758 59718.5890 301.1219 52476.9132 59785.8345 300.5372 PRESSURE: 399900 0 0 0 0 0 0 0 0 0 GPRESSURE: 399900 0 0 0 0 0 0 0 0 0 PRESSAVG: 399900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399900 0 0 0 0 0 0 0 0 0 ENERGY: 399900 3901.4346 6550.7182 5440.0415 1207.9529 -45.6022 -1331.4744 0.0000 36637.4240 7288.5768 59649.0715 303.0721 52360.4946 59713.4723 301.5875 PRESSURE: 400000 0 0 0 0 0 0 0 0 0 GPRESSURE: 400000 0 0 0 0 0 0 0 0 0 PRESSAVG: 400000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400000 0 0 0 0 0 0 0 0 0 TIMING: 400000 CPU: 8153.12, 0.0198694/step Wall: 8188.29, 0.0199387/step, 0.564929 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400000 3888.3667 6561.2364 5500.3984 1256.3536 -45.2088 -1337.7095 0.0000 36634.6267 7181.2976 59639.3610 298.6112 52458.0634 59707.9683 299.5498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 400100 0 0 0 0 0 0 0 0 0 GPRESSURE: 400100 0 0 0 0 0 0 0 0 0 PRESSAVG: 400100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400100 0 0 0 0 0 0 0 0 0 ENERGY: 400100 4012.7296 6639.9734 5418.3782 1220.3242 -45.3844 -1348.5705 0.0000 36637.4752 7228.0992 59763.0248 300.5573 52534.9256 59825.1368 301.3404 PRESSURE: 400200 0 0 0 0 0 0 0 0 0 GPRESSURE: 400200 0 0 0 0 0 0 0 0 0 PRESSAVG: 400200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400200 0 0 0 0 0 0 0 0 0 ENERGY: 400200 3995.3025 6547.0468 5420.1845 1243.6154 -43.1704 -1330.3500 0.0000 36636.4258 7248.5661 59717.6207 301.4084 52469.0546 59784.9835 302.9930 LDB: ============= START OF LOAD BALANCING ============== 8194.4 LDB: ============== END OF LOAD BALANCING =============== 8194.4 LDB: =============== DONE WITH MIGRATION ================ 8194.4 PRESSURE: 400300 0 0 0 0 0 0 0 0 0 GPRESSURE: 400300 0 0 0 0 0 0 0 0 0 PRESSAVG: 400300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400300 0 0 0 0 0 0 0 0 0 ENERGY: 400300 3896.2356 6593.6144 5445.3974 1224.3608 -43.1847 -1320.5115 0.0000 36625.4911 7195.0500 59616.4532 299.1831 52421.4032 59681.3924 299.4853 LDB: ============= START OF LOAD BALANCING ============== 8196.41 LDB: ============== END OF LOAD BALANCING =============== 8196.41 LDB: =============== DONE WITH MIGRATION ================ 8196.41 PRESSURE: 400400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400400 0 0 0 0 0 0 0 0 0 ENERGY: 400400 3874.0132 6698.5486 5417.8797 1220.0361 -40.9587 -1304.1497 0.0000 36613.8599 7203.3950 59682.6241 299.5301 52479.2291 59743.5064 300.1483 PRESSURE: 400500 0 0 0 0 0 0 0 0 0 GPRESSURE: 400500 0 0 0 0 0 0 0 0 0 PRESSAVG: 400500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400500 0 0 0 0 0 0 0 0 0 ENERGY: 400500 3836.3067 6667.3722 5409.6557 1231.4563 -43.4067 -1324.2072 0.0000 36605.2608 7220.7697 59603.2075 300.2526 52382.4379 59669.3143 299.2721 PRESSURE: 400600 0 0 0 0 0 0 0 0 0 GPRESSURE: 400600 0 0 0 0 0 0 0 0 0 PRESSAVG: 400600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400600 0 0 0 0 0 0 0 0 0 ENERGY: 400600 3962.7619 6564.7742 5418.6536 1223.4236 -43.6330 -1366.0300 0.0000 36627.7150 7195.7027 59583.3680 299.2102 52387.6653 59647.4041 298.9149 PRESSURE: 400700 0 0 0 0 0 0 0 0 0 GPRESSURE: 400700 0 0 0 0 0 0 0 0 0 PRESSAVG: 400700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400700 0 0 0 0 0 0 0 0 0 ENERGY: 400700 3891.8510 6536.9566 5399.6149 1218.4224 -42.5517 -1320.5645 0.0000 36625.4735 7239.4529 59548.6552 301.0295 52309.2023 59612.4741 298.3259 PRESSURE: 400800 0 0 0 0 0 0 0 0 0 GPRESSURE: 400800 0 0 0 0 0 0 0 0 0 PRESSAVG: 400800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400800 0 0 0 0 0 0 0 0 0 ENERGY: 400800 3924.5112 6582.4301 5480.0677 1220.0043 -42.4149 -1325.1904 0.0000 36614.3701 7155.6896 59609.4678 297.5464 52453.7782 59672.1662 298.9361 PRESSURE: 400900 0 0 0 0 0 0 0 0 0 GPRESSURE: 400900 0 0 0 0 0 0 0 0 0 PRESSAVG: 400900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400900 0 0 0 0 0 0 0 0 0 ENERGY: 400900 3838.1308 6535.2611 5462.1393 1259.8748 -42.9993 -1318.8108 0.0000 36588.1382 7266.0440 59587.7779 302.1352 52321.7339 59653.4927 299.3495 PRESSURE: 401000 0 0 0 0 0 0 0 0 0 GPRESSURE: 401000 0 0 0 0 0 0 0 0 0 PRESSAVG: 401000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401000 0 0 0 0 0 0 0 0 0 TIMING: 401000 CPU: 8173.04, 0.019924/step Wall: 8208.28, 0.0199947/step, 0.560962 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 401000 3843.3597 6579.6009 5426.4763 1258.9875 -43.4324 -1217.3046 0.0000 36568.1284 7117.0001 59532.8160 295.9376 52415.8159 59594.2549 298.9688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 401000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 401000 WRITING COORDINATES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401100 0 0 0 0 0 0 0 0 0 GPRESSURE: 401100 0 0 0 0 0 0 0 0 0 PRESSAVG: 401100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401100 0 0 0 0 0 0 0 0 0 ENERGY: 401100 3893.8219 6588.4736 5453.1904 1219.0961 -43.0097 -1318.7885 0.0000 36610.9045 7087.4868 59491.1751 294.7104 52403.6883 59549.9138 297.8464 PRESSURE: 401200 0 0 0 0 0 0 0 0 0 GPRESSURE: 401200 0 0 0 0 0 0 0 0 0 PRESSAVG: 401200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401200 0 0 0 0 0 0 0 0 0 ENERGY: 401200 3929.6448 6652.1556 5371.9667 1209.3928 -42.7026 -1337.4761 0.0000 36611.7814 7247.0124 59641.7750 301.3438 52394.7626 59700.7325 300.4000 PRESSURE: 401300 0 0 0 0 0 0 0 0 0 GPRESSURE: 401300 0 0 0 0 0 0 0 0 0 PRESSAVG: 401300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401300 0 0 0 0 0 0 0 0 0 ENERGY: 401300 3888.0709 6609.1174 5422.4230 1241.0754 -43.1295 -1307.4307 0.0000 36626.3206 7210.5921 59647.0392 299.8294 52436.4471 59707.9471 299.5676 PRESSURE: 401400 0 0 0 0 0 0 0 0 0 GPRESSURE: 401400 0 0 0 0 0 0 0 0 0 PRESSAVG: 401400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401400 0 0 0 0 0 0 0 0 0 ENERGY: 401400 3888.0943 6636.4233 5492.5916 1236.3184 -43.5550 -1334.8256 0.0000 36613.0486 7160.0457 59648.1413 297.7276 52488.0956 59706.0843 300.3430 PRESSURE: 401500 0 0 0 0 0 0 0 0 0 GPRESSURE: 401500 0 0 0 0 0 0 0 0 0 PRESSAVG: 401500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401500 0 0 0 0 0 0 0 0 0 ENERGY: 401500 3824.6844 6633.1195 5428.6282 1261.3652 -40.7201 -1299.6827 0.0000 36596.6901 7118.6555 59522.7400 296.0065 52404.0845 59589.1164 298.3142 PRESSURE: 401600 0 0 0 0 0 0 0 0 0 GPRESSURE: 401600 0 0 0 0 0 0 0 0 0 PRESSAVG: 401600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401600 0 0 0 0 0 0 0 0 0 ENERGY: 401600 3910.0348 6514.2686 5419.2559 1242.2296 -42.6132 -1323.0451 0.0000 36600.6818 7150.0683 59470.8807 297.3127 52320.8124 59532.2311 296.7828 PRESSURE: 401700 0 0 0 0 0 0 0 0 0 GPRESSURE: 401700 0 0 0 0 0 0 0 0 0 PRESSAVG: 401700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401700 0 0 0 0 0 0 0 0 0 ENERGY: 401700 3860.9991 6596.8884 5473.1177 1273.4336 -41.5665 -1338.8225 0.0000 36603.2377 7030.1973 59457.4849 292.3282 52427.2876 59519.8336 296.8579 PRESSURE: 401800 0 0 0 0 0 0 0 0 0 GPRESSURE: 401800 0 0 0 0 0 0 0 0 0 PRESSAVG: 401800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401800 0 0 0 0 0 0 0 0 0 ENERGY: 401800 3839.0138 6596.3294 5427.7783 1204.9880 -41.8388 -1360.7197 0.0000 36610.4851 7067.2778 59343.3139 293.8701 52276.0360 59403.5605 295.6815 PRESSURE: 401900 0 0 0 0 0 0 0 0 0 GPRESSURE: 401900 0 0 0 0 0 0 0 0 0 PRESSAVG: 401900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401900 0 0 0 0 0 0 0 0 0 ENERGY: 401900 3892.8925 6615.7326 5359.4989 1209.7801 -44.0068 -1363.7434 0.0000 36601.6301 7112.6394 59384.4234 295.7563 52271.7841 59442.9190 295.5244 PRESSURE: 402000 0 0 0 0 0 0 0 0 0 GPRESSURE: 402000 0 0 0 0 0 0 0 0 0 PRESSAVG: 402000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402000 0 0 0 0 0 0 0 0 0 TIMING: 402000 CPU: 8192.93, 0.0198837/step Wall: 8228.26, 0.0199794/step, 0.554984 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 402000 3948.3266 6502.5569 5458.2460 1206.1113 -41.4793 -1290.1505 0.0000 36572.3864 7074.0036 59430.0009 294.1498 52355.9973 59486.0805 294.9624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 402000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 402000 WRITING COORDINATES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 402100 0 0 0 0 0 0 0 0 0 GPRESSURE: 402100 0 0 0 0 0 0 0 0 0 PRESSAVG: 402100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402100 0 0 0 0 0 0 0 0 0 ENERGY: 402100 3786.4139 6529.0335 5401.7185 1240.3522 -42.1336 -1222.2336 0.0000 36566.5792 7130.1368 59389.8668 296.4839 52259.7300 59446.2864 295.6516 PRESSURE: 402200 0 0 0 0 0 0 0 0 0 GPRESSURE: 402200 0 0 0 0 0 0 0 0 0 PRESSAVG: 402200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402200 0 0 0 0 0 0 0 0 0 ENERGY: 402200 3870.0579 6598.1449 5410.2639 1238.4656 -44.9382 -1351.1142 0.0000 36626.2821 7062.0798 59409.2418 293.6540 52347.1619 59471.3500 295.8280 PRESSURE: 402300 0 0 0 0 0 0 0 0 0 GPRESSURE: 402300 0 0 0 0 0 0 0 0 0 PRESSAVG: 402300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402300 0 0 0 0 0 0 0 0 0 ENERGY: 402300 3871.3871 6651.5844 5424.5576 1218.0386 -42.7650 -1320.9924 0.0000 36626.8311 7062.1187 59490.7601 293.6556 52428.6413 59556.1104 295.4872 PRESSURE: 402400 0 0 0 0 0 0 0 0 0 GPRESSURE: 402400 0 0 0 0 0 0 0 0 0 PRESSAVG: 402400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402400 0 0 0 0 0 0 0 0 0 ENERGY: 402400 3850.8966 6605.6209 5416.9060 1217.6004 -42.1835 -1326.9315 0.0000 36624.2945 7127.6199 59473.8233 296.3792 52346.2034 59534.2451 296.1372 PRESSURE: 402500 0 0 0 0 0 0 0 0 0 GPRESSURE: 402500 0 0 0 0 0 0 0 0 0 PRESSAVG: 402500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402500 0 0 0 0 0 0 0 0 0 ENERGY: 402500 3883.9244 6603.6935 5381.1919 1240.8823 -42.6521 -1336.5096 0.0000 36625.2865 7146.8722 59502.6890 297.1798 52355.8168 59564.7569 298.2065 PRESSURE: 402600 0 0 0 0 0 0 0 0 0 GPRESSURE: 402600 0 0 0 0 0 0 0 0 0 PRESSAVG: 402600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402600 0 0 0 0 0 0 0 0 0 ENERGY: 402600 3930.9453 6501.4211 5432.3872 1237.1423 -42.9947 -1312.7117 0.0000 36610.7249 7170.0909 59527.0052 298.1453 52356.9143 59585.2892 297.2335 PRESSURE: 402700 0 0 0 0 0 0 0 0 0 GPRESSURE: 402700 0 0 0 0 0 0 0 0 0 PRESSAVG: 402700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402700 0 0 0 0 0 0 0 0 0 ENERGY: 402700 3843.6228 6669.1231 5401.0053 1222.7095 -40.8192 -1326.0380 0.0000 36615.1590 7213.0561 59597.8185 299.9318 52384.7625 59662.9586 298.0571 PRESSURE: 402800 0 0 0 0 0 0 0 0 0 GPRESSURE: 402800 0 0 0 0 0 0 0 0 0 PRESSAVG: 402800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402800 0 0 0 0 0 0 0 0 0 ENERGY: 402800 3941.6103 6588.7308 5413.0310 1227.5504 -43.7722 -1286.9819 0.0000 36626.6927 7144.8144 59611.6755 297.0942 52466.8611 59668.6465 299.0557 PRESSURE: 402900 0 0 0 0 0 0 0 0 0 GPRESSURE: 402900 0 0 0 0 0 0 0 0 0 PRESSAVG: 402900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402900 0 0 0 0 0 0 0 0 0 ENERGY: 402900 3788.9894 6624.6506 5445.5791 1240.6641 -42.2965 -1349.8694 0.0000 36644.6637 7285.7795 59638.1605 302.9558 52352.3810 59707.8450 299.7000 PRESSURE: 403000 0 0 0 0 0 0 0 0 0 GPRESSURE: 403000 0 0 0 0 0 0 0 0 0 PRESSAVG: 403000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403000 0 0 0 0 0 0 0 0 0 TIMING: 403000 CPU: 8212.95, 0.0200257/step Wall: 8248.55, 0.02029/step, 0.557974 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 403000 3848.6335 6560.3178 5405.1045 1205.1140 -42.0287 -1273.6303 0.0000 36618.4522 7243.5909 59565.5538 301.2015 52321.9630 59623.3457 299.0255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 403000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 403000 WRITING COORDINATES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 403100 0 0 0 0 0 0 0 0 0 GPRESSURE: 403100 0 0 0 0 0 0 0 0 0 PRESSAVG: 403100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403100 0 0 0 0 0 0 0 0 0 ENERGY: 403100 3943.0853 6602.6556 5391.0556 1268.6620 -41.4188 -1353.3605 0.0000 36630.6632 7093.6995 59535.0418 294.9688 52441.3423 59603.0125 298.3752 PRESSURE: 403200 0 0 0 0 0 0 0 0 0 GPRESSURE: 403200 0 0 0 0 0 0 0 0 0 PRESSAVG: 403200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403200 0 0 0 0 0 0 0 0 0 ENERGY: 403200 3842.9775 6581.7249 5406.2770 1249.2313 -41.7405 -1257.1593 0.0000 36604.7858 7258.9618 59645.0585 301.8407 52386.0967 59714.1962 299.1178 PRESSURE: 403300 0 0 0 0 0 0 0 0 0 GPRESSURE: 403300 0 0 0 0 0 0 0 0 0 PRESSAVG: 403300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403300 0 0 0 0 0 0 0 0 0 ENERGY: 403300 3942.3729 6608.1732 5413.0420 1269.1836 -42.2479 -1326.1559 0.0000 36618.1299 7143.9311 59626.4289 297.0575 52482.4977 59686.7559 299.9793 PRESSURE: 403400 0 0 0 0 0 0 0 0 0 GPRESSURE: 403400 0 0 0 0 0 0 0 0 0 PRESSAVG: 403400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403400 0 0 0 0 0 0 0 0 0 ENERGY: 403400 3828.2755 6611.1250 5437.2605 1214.6625 -42.9754 -1254.6679 0.0000 36633.7968 7133.8807 59561.3576 296.6396 52427.4769 59625.1177 299.0911 PRESSURE: 403500 0 0 0 0 0 0 0 0 0 GPRESSURE: 403500 0 0 0 0 0 0 0 0 0 PRESSAVG: 403500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403500 0 0 0 0 0 0 0 0 0 ENERGY: 403500 3921.5787 6611.3015 5442.6621 1192.8328 -41.7893 -1314.4064 0.0000 36626.3797 7104.2982 59542.8572 295.4095 52438.5591 59609.5927 297.4791 PRESSURE: 403600 0 0 0 0 0 0 0 0 0 GPRESSURE: 403600 0 0 0 0 0 0 0 0 0 PRESSAVG: 403600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403600 0 0 0 0 0 0 0 0 0 ENERGY: 403600 3863.6012 6592.7612 5399.9857 1224.2920 -41.5251 -1327.4786 0.0000 36626.6872 7226.0060 59564.3297 300.4703 52338.3237 59634.2191 298.8574 PRESSURE: 403700 0 0 0 0 0 0 0 0 0 GPRESSURE: 403700 0 0 0 0 0 0 0 0 0 PRESSAVG: 403700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403700 0 0 0 0 0 0 0 0 0 ENERGY: 403700 3900.0285 6607.6767 5403.4793 1212.8037 -42.8822 -1328.0665 0.0000 36607.3691 7228.3068 59588.7152 300.5660 52360.4085 59648.0211 298.4775 PRESSURE: 403800 0 0 0 0 0 0 0 0 0 GPRESSURE: 403800 0 0 0 0 0 0 0 0 0 PRESSAVG: 403800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403800 0 0 0 0 0 0 0 0 0 ENERGY: 403800 3868.5942 6611.4494 5389.7013 1254.8900 -43.1458 -1307.7993 0.0000 36591.7361 7152.1207 59517.5465 297.3980 52365.4259 59583.0986 298.0010 PRESSURE: 403900 0 0 0 0 0 0 0 0 0 GPRESSURE: 403900 0 0 0 0 0 0 0 0 0 PRESSAVG: 403900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403900 0 0 0 0 0 0 0 0 0 ENERGY: 403900 3966.9955 6552.0163 5447.4890 1234.9750 -42.5529 -1384.0183 0.0000 36610.3544 7108.8852 59494.1444 295.6002 52385.2592 59554.0100 296.5476 PRESSURE: 404000 0 0 0 0 0 0 0 0 0 GPRESSURE: 404000 0 0 0 0 0 0 0 0 0 PRESSAVG: 404000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404000 0 0 0 0 0 0 0 0 0 TIMING: 404000 CPU: 8232.83, 0.0198797/step Wall: 8268.63, 0.0200765/step, 0.546527 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 404000 3912.8810 6561.7894 5432.3316 1212.3750 -43.5110 -1259.8381 0.0000 36611.7494 7085.5356 59513.3129 294.6293 52427.7773 59573.9307 296.9556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 404000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 404000 WRITING COORDINATES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 404100 0 0 0 0 0 0 0 0 0 GPRESSURE: 404100 0 0 0 0 0 0 0 0 0 PRESSAVG: 404100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404100 0 0 0 0 0 0 0 0 0 ENERGY: 404100 3975.2833 6617.5919 5390.3787 1192.7894 -43.1197 -1309.0072 0.0000 36633.2916 7094.1045 59551.3125 294.9856 52457.2080 59607.7020 297.3928 PRESSURE: 404200 0 0 0 0 0 0 0 0 0 GPRESSURE: 404200 0 0 0 0 0 0 0 0 0 PRESSAVG: 404200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404200 0 0 0 0 0 0 0 0 0 ENERGY: 404200 3830.0286 6556.1425 5409.9053 1269.6625 -42.2938 -1270.2908 0.0000 36638.8397 7193.9816 59585.9757 299.1387 52391.9941 59647.8580 298.5445 LDB: ============= START OF LOAD BALANCING ============== 8274.74 LDB: ============== END OF LOAD BALANCING =============== 8274.77 LDB: =============== DONE WITH MIGRATION ================ 8274.77 PRESSURE: 404300 0 0 0 0 0 0 0 0 0 GPRESSURE: 404300 0 0 0 0 0 0 0 0 0 PRESSAVG: 404300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404300 0 0 0 0 0 0 0 0 0 ENERGY: 404300 3877.0761 6530.2386 5414.7370 1249.8088 -42.6100 -1257.6292 0.0000 36641.0746 7135.2801 59547.9761 296.6978 52412.6960 59612.6556 298.1893 LDB: ============= START OF LOAD BALANCING ============== 8276.78 LDB: ============== END OF LOAD BALANCING =============== 8276.78 LDB: =============== DONE WITH MIGRATION ================ 8276.78 PRESSURE: 404400 0 0 0 0 0 0 0 0 0 GPRESSURE: 404400 0 0 0 0 0 0 0 0 0 PRESSAVG: 404400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404400 0 0 0 0 0 0 0 0 0 ENERGY: 404400 3898.4951 6522.4218 5432.2932 1244.5205 -43.3929 -1290.1591 0.0000 36636.5180 7155.6020 59556.2986 297.5428 52400.6966 59618.2434 298.5214 PRESSURE: 404500 0 0 0 0 0 0 0 0 0 GPRESSURE: 404500 0 0 0 0 0 0 0 0 0 PRESSAVG: 404500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404500 0 0 0 0 0 0 0 0 0 ENERGY: 404500 3946.7186 6570.3812 5406.4486 1235.3708 -43.1800 -1415.0805 0.0000 36638.5269 7216.4045 59555.5901 300.0711 52339.1855 59625.9385 298.5583 PRESSURE: 404600 0 0 0 0 0 0 0 0 0 GPRESSURE: 404600 0 0 0 0 0 0 0 0 0 PRESSAVG: 404600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404600 0 0 0 0 0 0 0 0 0 ENERGY: 404600 3879.5953 6516.6078 5402.7073 1214.0818 -41.6869 -1374.5400 0.0000 36667.9462 7247.4378 59512.1493 301.3615 52264.7115 59582.9579 298.0508 PRESSURE: 404700 0 0 0 0 0 0 0 0 0 GPRESSURE: 404700 0 0 0 0 0 0 0 0 0 PRESSAVG: 404700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404700 0 0 0 0 0 0 0 0 0 ENERGY: 404700 3867.8575 6670.9713 5408.1283 1223.8476 -42.1590 -1360.3301 0.0000 36671.3746 7139.1639 59578.8541 296.8593 52439.6902 59643.1023 297.9503 PRESSURE: 404800 0 0 0 0 0 0 0 0 0 GPRESSURE: 404800 0 0 0 0 0 0 0 0 0 PRESSAVG: 404800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404800 0 0 0 0 0 0 0 0 0 ENERGY: 404800 3876.0175 6578.6683 5404.6884 1269.4632 -43.5526 -1300.5773 0.0000 36602.8615 7182.5582 59570.1273 298.6637 52387.5690 59636.8209 296.6254 PRESSURE: 404900 0 0 0 0 0 0 0 0 0 GPRESSURE: 404900 0 0 0 0 0 0 0 0 0 PRESSAVG: 404900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404900 0 0 0 0 0 0 0 0 0 ENERGY: 404900 3844.2875 6579.0396 5402.1673 1229.5474 -44.7543 -1259.8968 0.0000 36610.5777 7177.9379 59538.9063 298.4715 52360.9684 59603.7255 298.1862 PRESSURE: 405000 0 0 0 0 0 0 0 0 0 GPRESSURE: 405000 0 0 0 0 0 0 0 0 0 PRESSAVG: 405000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405000 0 0 0 0 0 0 0 0 0 TIMING: 405000 CPU: 8252.67, 0.0198337/step Wall: 8288.57, 0.0199481/step, 0.537491 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 405000 3915.3599 6594.9101 5385.8001 1198.7572 -45.1337 -1313.5803 0.0000 36623.4766 7245.2740 59604.8638 301.2715 52359.5899 59668.0980 298.8671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 405100 0 0 0 0 0 0 0 0 0 GPRESSURE: 405100 0 0 0 0 0 0 0 0 0 PRESSAVG: 405100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405100 0 0 0 0 0 0 0 0 0 ENERGY: 405100 3944.4797 6690.2235 5411.2873 1251.3646 -44.7256 -1386.0625 0.0000 36656.8253 7178.6220 59702.0143 298.5000 52523.3923 59768.6515 299.1673 PRESSURE: 405200 0 0 0 0 0 0 0 0 0 GPRESSURE: 405200 0 0 0 0 0 0 0 0 0 PRESSAVG: 405200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405200 0 0 0 0 0 0 0 0 0 ENERGY: 405200 3917.3863 6602.8742 5436.8825 1228.9091 -45.3914 -1305.3288 0.0000 36668.2468 7203.6641 59707.2428 299.5413 52503.5788 59763.0213 301.0114 PRESSURE: 405300 0 0 0 0 0 0 0 0 0 GPRESSURE: 405300 0 0 0 0 0 0 0 0 0 PRESSAVG: 405300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405300 0 0 0 0 0 0 0 0 0 ENERGY: 405300 3896.1439 6587.7577 5441.8152 1245.0238 -44.3654 -1360.7303 0.0000 36659.0679 7219.6015 59644.3143 300.2040 52424.7129 59711.4788 300.1112 PRESSURE: 405400 0 0 0 0 0 0 0 0 0 GPRESSURE: 405400 0 0 0 0 0 0 0 0 0 PRESSAVG: 405400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405400 0 0 0 0 0 0 0 0 0 ENERGY: 405400 3976.7381 6657.4828 5411.5441 1234.9361 -43.6260 -1426.6699 0.0000 36643.0532 7291.1782 59744.6366 303.1803 52453.4584 59812.7855 300.8353 PRESSURE: 405500 0 0 0 0 0 0 0 0 0 GPRESSURE: 405500 0 0 0 0 0 0 0 0 0 PRESSAVG: 405500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405500 0 0 0 0 0 0 0 0 0 ENERGY: 405500 3833.2498 6652.0910 5425.9974 1234.9716 -42.8252 -1255.5843 0.0000 36597.8278 7224.1912 59669.9193 300.3948 52445.7280 59733.8878 301.3183 PRESSURE: 405600 0 0 0 0 0 0 0 0 0 GPRESSURE: 405600 0 0 0 0 0 0 0 0 0 PRESSAVG: 405600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405600 0 0 0 0 0 0 0 0 0 ENERGY: 405600 3876.3929 6664.3920 5383.5264 1213.8406 -42.6597 -1256.6072 0.0000 36599.4117 7246.4167 59684.7135 301.3190 52438.2968 59745.9682 299.9017 PRESSURE: 405700 0 0 0 0 0 0 0 0 0 GPRESSURE: 405700 0 0 0 0 0 0 0 0 0 PRESSAVG: 405700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405700 0 0 0 0 0 0 0 0 0 ENERGY: 405700 3882.2714 6663.8579 5386.8314 1205.5837 -42.5030 -1301.4415 0.0000 36649.3480 7210.2126 59654.1605 299.8136 52443.9479 59724.1059 299.7778 PRESSURE: 405800 0 0 0 0 0 0 0 0 0 GPRESSURE: 405800 0 0 0 0 0 0 0 0 0 PRESSAVG: 405800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405800 0 0 0 0 0 0 0 0 0 ENERGY: 405800 3914.3124 6691.1304 5364.8100 1225.8969 -42.4013 -1350.1951 0.0000 36659.3094 7093.9366 59556.7994 294.9786 52462.8628 59627.7929 298.7915 PRESSURE: 405900 0 0 0 0 0 0 0 0 0 GPRESSURE: 405900 0 0 0 0 0 0 0 0 0 PRESSAVG: 405900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405900 0 0 0 0 0 0 0 0 0 ENERGY: 405900 3901.6203 6541.7731 5418.1675 1248.7752 -40.8812 -1269.9556 0.0000 36624.2109 7069.1562 59492.8665 293.9482 52423.7103 59548.4700 297.0212 PRESSURE: 406000 0 0 0 0 0 0 0 0 0 GPRESSURE: 406000 0 0 0 0 0 0 0 0 0 PRESSAVG: 406000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406000 0 0 0 0 0 0 0 0 0 TIMING: 406000 CPU: 8272.47, 0.0198052/step Wall: 8308.51, 0.0199366/step, 0.531643 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 406000 3977.2491 6637.8654 5366.8654 1222.5822 -40.7419 -1392.5782 0.0000 36637.5183 7174.8299 59583.5902 298.3423 52408.7603 59650.0365 297.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 406000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 406000 WRITING COORDINATES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406100 0 0 0 0 0 0 0 0 0 GPRESSURE: 406100 0 0 0 0 0 0 0 0 0 PRESSAVG: 406100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406100 0 0 0 0 0 0 0 0 0 ENERGY: 406100 3852.9798 6572.5558 5489.2692 1187.6039 -42.3816 -1346.3239 0.0000 36641.2942 7165.8318 59520.8292 297.9682 52354.9975 59581.4645 297.3319 PRESSURE: 406200 0 0 0 0 0 0 0 0 0 GPRESSURE: 406200 0 0 0 0 0 0 0 0 0 PRESSAVG: 406200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406200 0 0 0 0 0 0 0 0 0 ENERGY: 406200 3928.6132 6562.0488 5414.5957 1240.9285 -43.2310 -1332.6083 0.0000 36641.9039 7079.7631 59492.0137 294.3893 52412.2506 59547.3188 296.9807 PRESSURE: 406300 0 0 0 0 0 0 0 0 0 GPRESSURE: 406300 0 0 0 0 0 0 0 0 0 PRESSAVG: 406300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406300 0 0 0 0 0 0 0 0 0 ENERGY: 406300 3855.0624 6564.4274 5386.6765 1240.1379 -44.9423 -1242.7139 0.0000 36612.1674 7067.3207 59438.1361 293.8719 52370.8154 59496.5953 296.3956 PRESSURE: 406400 0 0 0 0 0 0 0 0 0 GPRESSURE: 406400 0 0 0 0 0 0 0 0 0 PRESSAVG: 406400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406400 0 0 0 0 0 0 0 0 0 ENERGY: 406400 3872.6074 6605.3779 5356.0245 1221.6250 -43.2058 -1312.3439 0.0000 36600.5686 7072.8878 59373.5416 294.1034 52300.6537 59437.0956 294.9323 PRESSURE: 406500 0 0 0 0 0 0 0 0 0 GPRESSURE: 406500 0 0 0 0 0 0 0 0 0 PRESSAVG: 406500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406500 0 0 0 0 0 0 0 0 0 ENERGY: 406500 3875.1120 6571.3493 5436.6327 1240.2731 -43.8743 -1363.5089 0.0000 36603.9297 7082.4105 59402.3241 294.4993 52319.9136 59467.7253 294.6848 PRESSURE: 406600 0 0 0 0 0 0 0 0 0 GPRESSURE: 406600 0 0 0 0 0 0 0 0 0 PRESSAVG: 406600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406600 0 0 0 0 0 0 0 0 0 ENERGY: 406600 3823.4146 6618.0987 5392.6766 1194.9741 -44.0987 -1299.9782 0.0000 36632.5240 7154.9094 59472.5205 297.5140 52317.6111 59532.2038 295.9635 PRESSURE: 406700 0 0 0 0 0 0 0 0 0 GPRESSURE: 406700 0 0 0 0 0 0 0 0 0 PRESSAVG: 406700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406700 0 0 0 0 0 0 0 0 0 ENERGY: 406700 3929.0611 6518.3047 5447.6242 1260.6787 -44.6030 -1421.9044 0.0000 36659.5302 7150.7461 59499.4377 297.3409 52348.6916 59558.4730 296.3930 PRESSURE: 406800 0 0 0 0 0 0 0 0 0 GPRESSURE: 406800 0 0 0 0 0 0 0 0 0 PRESSAVG: 406800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406800 0 0 0 0 0 0 0 0 0 ENERGY: 406800 3930.0889 6493.0683 5419.1590 1263.4219 -44.6318 -1293.4090 0.0000 36627.6400 7187.5517 59582.8891 298.8713 52395.3374 59646.1851 296.5065 PRESSURE: 406900 0 0 0 0 0 0 0 0 0 GPRESSURE: 406900 0 0 0 0 0 0 0 0 0 PRESSAVG: 406900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406900 0 0 0 0 0 0 0 0 0 ENERGY: 406900 3914.4991 6619.0928 5418.9619 1268.1851 -44.8515 -1324.1376 0.0000 36602.0147 6961.9355 59415.7001 289.4898 52453.7646 59474.2634 297.6752 PRESSURE: 407000 0 0 0 0 0 0 0 0 0 GPRESSURE: 407000 0 0 0 0 0 0 0 0 0 PRESSAVG: 407000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407000 0 0 0 0 0 0 0 0 0 TIMING: 407000 CPU: 8292.28, 0.019806/step Wall: 8328.4, 0.0198928/step, 0.52495 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 407000 3835.4619 6583.7605 5451.6658 1263.9158 -43.2576 -1300.2184 0.0000 36573.7601 7075.5725 59440.6605 294.2150 52365.0881 59508.0428 295.6874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 407000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 407000 WRITING COORDINATES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 407100 0 0 0 0 0 0 0 0 0 GPRESSURE: 407100 0 0 0 0 0 0 0 0 0 PRESSAVG: 407100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407100 0 0 0 0 0 0 0 0 0 ENERGY: 407100 3938.3817 6565.9519 5365.4342 1209.0197 -43.3302 -1295.0214 0.0000 36590.8898 7160.1728 59491.4986 297.7328 52331.3257 59554.3337 296.8735 PRESSURE: 407200 0 0 0 0 0 0 0 0 0 GPRESSURE: 407200 0 0 0 0 0 0 0 0 0 PRESSAVG: 407200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407200 0 0 0 0 0 0 0 0 0 ENERGY: 407200 3856.9253 6510.6412 5427.3402 1268.5199 -43.7837 -1258.8797 0.0000 36598.0264 7058.6929 59417.4826 293.5131 52358.7897 59478.5168 295.7308 PRESSURE: 407300 0 0 0 0 0 0 0 0 0 GPRESSURE: 407300 0 0 0 0 0 0 0 0 0 PRESSAVG: 407300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407300 0 0 0 0 0 0 0 0 0 ENERGY: 407300 3857.8882 6569.1814 5373.2711 1242.6836 -42.3301 -1301.0212 0.0000 36628.5483 7131.6960 59459.9173 296.5487 52328.2213 59520.9139 295.9047 PRESSURE: 407400 0 0 0 0 0 0 0 0 0 GPRESSURE: 407400 0 0 0 0 0 0 0 0 0 PRESSAVG: 407400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407400 0 0 0 0 0 0 0 0 0 ENERGY: 407400 3866.3030 6511.5858 5415.9033 1249.7203 -42.6212 -1334.4169 0.0000 36631.4124 7175.2578 59473.1446 298.3601 52297.8868 59538.1120 295.8230 PRESSURE: 407500 0 0 0 0 0 0 0 0 0 GPRESSURE: 407500 0 0 0 0 0 0 0 0 0 PRESSAVG: 407500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407500 0 0 0 0 0 0 0 0 0 ENERGY: 407500 3942.8033 6605.2991 5404.3039 1218.8091 -42.4242 -1298.0783 0.0000 36638.3012 7073.2385 59542.2525 294.1180 52469.0140 59603.2964 297.3454 PRESSURE: 407600 0 0 0 0 0 0 0 0 0 GPRESSURE: 407600 0 0 0 0 0 0 0 0 0 PRESSAVG: 407600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407600 0 0 0 0 0 0 0 0 0 ENERGY: 407600 3824.3859 6588.1249 5425.1941 1210.7615 -43.4068 -1335.8402 0.0000 36607.8037 7223.6879 59500.7111 300.3739 52277.0232 59565.4888 297.4279 PRESSURE: 407700 0 0 0 0 0 0 0 0 0 GPRESSURE: 407700 0 0 0 0 0 0 0 0 0 PRESSAVG: 407700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407700 0 0 0 0 0 0 0 0 0 ENERGY: 407700 3961.4101 6576.3380 5444.6676 1229.9698 -43.1444 -1345.2469 0.0000 36614.4883 7156.7220 59595.2045 297.5894 52438.4824 59657.1532 297.8995 PRESSURE: 407800 0 0 0 0 0 0 0 0 0 GPRESSURE: 407800 0 0 0 0 0 0 0 0 0 PRESSAVG: 407800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407800 0 0 0 0 0 0 0 0 0 ENERGY: 407800 3809.3638 6616.2050 5394.2442 1266.1398 -42.2771 -1268.1038 0.0000 36581.5095 7111.4093 59468.4909 295.7052 52357.0815 59533.7065 297.3323 PRESSURE: 407900 0 0 0 0 0 0 0 0 0 GPRESSURE: 407900 0 0 0 0 0 0 0 0 0 PRESSAVG: 407900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407900 0 0 0 0 0 0 0 0 0 ENERGY: 407900 3848.2983 6570.4036 5421.2702 1249.2762 -41.5959 -1327.6495 0.0000 36591.5473 7122.6846 59434.2347 296.1740 52311.5502 59497.5484 296.8662 PRESSURE: 408000 0 0 0 0 0 0 0 0 0 GPRESSURE: 408000 0 0 0 0 0 0 0 0 0 PRESSAVG: 408000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408000 0 0 0 0 0 0 0 0 0 TIMING: 408000 CPU: 8312.09, 0.0198126/step Wall: 8348.32, 0.0199205/step, 0.520145 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 408000 3880.5982 6619.3318 5433.6212 1194.4584 -42.1249 -1324.9938 0.0000 36619.6311 7062.0481 59442.5700 293.6526 52380.5219 59501.0697 296.1283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 408000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 408000 WRITING COORDINATES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 408100 0 0 0 0 0 0 0 0 0 GPRESSURE: 408100 0 0 0 0 0 0 0 0 0 PRESSAVG: 408100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408100 0 0 0 0 0 0 0 0 0 ENERGY: 408100 3860.5556 6620.1720 5399.1880 1220.9872 -42.0047 -1269.4247 0.0000 36605.5704 7134.5037 59529.5475 296.6655 52395.0438 59592.5714 296.4185 PRESSURE: 408200 0 0 0 0 0 0 0 0 0 GPRESSURE: 408200 0 0 0 0 0 0 0 0 0 PRESSAVG: 408200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408200 0 0 0 0 0 0 0 0 0 ENERGY: 408200 3912.9487 6609.0442 5403.5921 1245.0740 -40.5613 -1323.0713 0.0000 36603.0176 7184.8506 59594.8946 298.7590 52410.0440 59653.8976 299.4808 LDB: ============= START OF LOAD BALANCING ============== 8354.42 LDB: ============== END OF LOAD BALANCING =============== 8354.42 LDB: =============== DONE WITH MIGRATION ================ 8354.42 PRESSURE: 408300 0 0 0 0 0 0 0 0 0 GPRESSURE: 408300 0 0 0 0 0 0 0 0 0 PRESSAVG: 408300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408300 0 0 0 0 0 0 0 0 0 ENERGY: 408300 3895.7599 6753.2192 5390.8282 1228.8697 -43.5486 -1373.1963 0.0000 36607.3861 7128.1025 59587.4208 296.3993 52459.3183 59652.1404 299.1949 LDB: ============= START OF LOAD BALANCING ============== 8356.43 LDB: ============== END OF LOAD BALANCING =============== 8356.43 LDB: =============== DONE WITH MIGRATION ================ 8356.43 PRESSURE: 408400 0 0 0 0 0 0 0 0 0 GPRESSURE: 408400 0 0 0 0 0 0 0 0 0 PRESSAVG: 408400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408400 0 0 0 0 0 0 0 0 0 ENERGY: 408400 3880.9762 6614.3709 5438.4467 1241.4144 -43.9395 -1317.3916 0.0000 36609.2902 7174.9634 59598.1307 298.3479 52423.1673 59664.9413 299.9500 PRESSURE: 408500 0 0 0 0 0 0 0 0 0 GPRESSURE: 408500 0 0 0 0 0 0 0 0 0 PRESSAVG: 408500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408500 0 0 0 0 0 0 0 0 0 ENERGY: 408500 3915.3872 6649.8599 5420.0503 1246.6144 -43.0850 -1282.1443 0.0000 36600.9545 7050.5953 59558.2323 293.1764 52507.6370 59619.5594 298.9336 PRESSURE: 408600 0 0 0 0 0 0 0 0 0 GPRESSURE: 408600 0 0 0 0 0 0 0 0 0 PRESSAVG: 408600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408600 0 0 0 0 0 0 0 0 0 ENERGY: 408600 3900.6954 6516.2759 5361.0905 1204.1584 -42.7306 -1257.7450 0.0000 36617.2868 7177.1083 59476.1397 298.4371 52299.0314 59541.4708 298.5822 PRESSURE: 408700 0 0 0 0 0 0 0 0 0 GPRESSURE: 408700 0 0 0 0 0 0 0 0 0 PRESSAVG: 408700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408700 0 0 0 0 0 0 0 0 0 ENERGY: 408700 3974.0567 6582.1094 5384.9313 1258.1891 -44.2086 -1349.0646 0.0000 36608.0450 7067.8608 59481.9191 293.8943 52414.0583 59549.6540 296.9336 PRESSURE: 408800 0 0 0 0 0 0 0 0 0 GPRESSURE: 408800 0 0 0 0 0 0 0 0 0 PRESSAVG: 408800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408800 0 0 0 0 0 0 0 0 0 ENERGY: 408800 3853.8865 6583.2442 5378.7389 1248.9752 -42.3217 -1275.6949 0.0000 36601.5988 7209.7961 59558.2232 299.7963 52348.4271 59622.5879 297.6734 PRESSURE: 408900 0 0 0 0 0 0 0 0 0 GPRESSURE: 408900 0 0 0 0 0 0 0 0 0 PRESSAVG: 408900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408900 0 0 0 0 0 0 0 0 0 ENERGY: 408900 3920.5967 6696.1286 5398.2353 1233.0405 -43.7144 -1381.9414 0.0000 36612.7045 7124.3697 59559.4195 296.2441 52435.0498 59619.5670 297.9554 PRESSURE: 409000 0 0 0 0 0 0 0 0 0 GPRESSURE: 409000 0 0 0 0 0 0 0 0 0 PRESSAVG: 409000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409000 0 0 0 0 0 0 0 0 0 TIMING: 409000 CPU: 8331.79, 0.0197054/step Wall: 8368.3, 0.0199799/step, 0.516148 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 409000 4002.9391 6591.7128 5339.0702 1235.0093 -44.0110 -1328.1405 0.0000 36608.3622 7191.0067 59595.9488 299.0150 52404.9421 59660.9807 298.5936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 409000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 409000 WRITING COORDINATES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 409100 0 0 0 0 0 0 0 0 0 GPRESSURE: 409100 0 0 0 0 0 0 0 0 0 PRESSAVG: 409100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409100 0 0 0 0 0 0 0 0 0 ENERGY: 409100 3933.8699 6613.1812 5363.0419 1226.1736 -43.6124 -1297.1890 0.0000 36632.0931 7279.3653 59706.9236 302.6891 52427.5583 59767.2508 300.8220 PRESSURE: 409200 0 0 0 0 0 0 0 0 0 GPRESSURE: 409200 0 0 0 0 0 0 0 0 0 PRESSAVG: 409200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409200 0 0 0 0 0 0 0 0 0 ENERGY: 409200 3908.0099 6682.8738 5354.8314 1219.5466 -41.5652 -1303.9208 0.0000 36630.1726 7189.3233 59639.2715 298.9450 52449.9482 59707.2245 300.4357 PRESSURE: 409300 0 0 0 0 0 0 0 0 0 GPRESSURE: 409300 0 0 0 0 0 0 0 0 0 PRESSAVG: 409300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409300 0 0 0 0 0 0 0 0 0 ENERGY: 409300 4021.9664 6546.9111 5469.1302 1213.6673 -44.4583 -1397.1589 0.0000 36630.1505 7169.5488 59609.7572 298.1227 52440.2083 59672.9257 299.8481 PRESSURE: 409400 0 0 0 0 0 0 0 0 0 GPRESSURE: 409400 0 0 0 0 0 0 0 0 0 PRESSAVG: 409400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409400 0 0 0 0 0 0 0 0 0 ENERGY: 409400 3918.1438 6637.6586 5423.5566 1237.7509 -45.6999 -1333.2271 0.0000 36632.4622 7146.2791 59616.9242 297.1551 52470.6450 59681.4753 300.0978 PRESSURE: 409500 0 0 0 0 0 0 0 0 0 GPRESSURE: 409500 0 0 0 0 0 0 0 0 0 PRESSAVG: 409500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409500 0 0 0 0 0 0 0 0 0 ENERGY: 409500 3977.5453 6639.9126 5411.9853 1231.3283 -46.3038 -1353.3716 0.0000 36628.3929 7145.5306 59635.0196 297.1240 52489.4890 59693.0472 300.6914 PRESSURE: 409600 0 0 0 0 0 0 0 0 0 GPRESSURE: 409600 0 0 0 0 0 0 0 0 0 PRESSAVG: 409600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409600 0 0 0 0 0 0 0 0 0 ENERGY: 409600 3930.5867 6573.2078 5468.5510 1206.8325 -43.5005 -1326.4589 0.0000 36645.0198 7175.6406 59629.8790 298.3760 52454.2384 59698.1580 300.2703 PRESSURE: 409700 0 0 0 0 0 0 0 0 0 GPRESSURE: 409700 0 0 0 0 0 0 0 0 0 PRESSAVG: 409700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409700 0 0 0 0 0 0 0 0 0 ENERGY: 409700 3897.9744 6568.3422 5357.2730 1268.6757 -42.8434 -1294.0281 0.0000 36630.3427 7177.2529 59562.9894 298.4431 52385.7365 59627.2200 299.6925 PRESSURE: 409800 0 0 0 0 0 0 0 0 0 GPRESSURE: 409800 0 0 0 0 0 0 0 0 0 PRESSAVG: 409800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409800 0 0 0 0 0 0 0 0 0 ENERGY: 409800 3870.1469 6521.5308 5390.1917 1308.3530 -43.0859 -1380.3534 0.0000 36627.0929 7265.2930 59559.1690 302.1039 52293.8759 59632.0540 298.1284 PRESSURE: 409900 0 0 0 0 0 0 0 0 0 GPRESSURE: 409900 0 0 0 0 0 0 0 0 0 PRESSAVG: 409900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409900 0 0 0 0 0 0 0 0 0 ENERGY: 409900 3909.7075 6549.4013 5434.5402 1227.5147 -42.9259 -1346.2818 0.0000 36625.9676 7134.6451 59492.5686 296.6714 52357.9235 59551.7568 297.7941 PRESSURE: 410000 0 0 0 0 0 0 0 0 0 GPRESSURE: 410000 0 0 0 0 0 0 0 0 0 PRESSAVG: 410000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410000 0 0 0 0 0 0 0 0 0 TIMING: 410000 CPU: 8351.2, 0.0194057/step Wall: 8387.82, 0.0195122/step, 0.498646 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410000 3889.0530 6602.4440 5393.8587 1248.0271 -44.0333 -1283.7881 0.0000 36616.0725 7118.3209 59539.9549 295.9926 52421.6340 59604.7748 297.9111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410100 0 0 0 0 0 0 0 0 0 GPRESSURE: 410100 0 0 0 0 0 0 0 0 0 PRESSAVG: 410100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410100 0 0 0 0 0 0 0 0 0 ENERGY: 410100 3894.2828 6655.1961 5371.3508 1225.2275 -44.8523 -1330.5332 0.0000 36620.2777 7109.7218 59500.6712 295.6350 52390.9494 59560.9525 298.1888 PRESSURE: 410200 0 0 0 0 0 0 0 0 0 GPRESSURE: 410200 0 0 0 0 0 0 0 0 0 PRESSAVG: 410200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410200 0 0 0 0 0 0 0 0 0 ENERGY: 410200 3907.4437 6595.0221 5388.4523 1224.6245 -45.1116 -1335.4993 0.0000 36618.5291 7088.9864 59442.4472 294.7728 52353.4608 59507.7831 297.0677 PRESSURE: 410300 0 0 0 0 0 0 0 0 0 GPRESSURE: 410300 0 0 0 0 0 0 0 0 0 PRESSAVG: 410300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410300 0 0 0 0 0 0 0 0 0 ENERGY: 410300 3978.0323 6613.9107 5397.8528 1251.2752 -45.1333 -1389.3852 0.0000 36657.9270 7124.4434 59588.9229 296.2471 52464.4796 59652.6362 297.4205 PRESSURE: 410400 0 0 0 0 0 0 0 0 0 GPRESSURE: 410400 0 0 0 0 0 0 0 0 0 PRESSAVG: 410400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410400 0 0 0 0 0 0 0 0 0 ENERGY: 410400 3882.4815 6584.8569 5349.7581 1244.1943 -44.3913 -1364.5423 0.0000 36648.8395 7278.9631 59580.1598 302.6724 52301.1967 59647.7039 298.5073 PRESSURE: 410500 0 0 0 0 0 0 0 0 0 GPRESSURE: 410500 0 0 0 0 0 0 0 0 0 PRESSAVG: 410500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410500 0 0 0 0 0 0 0 0 0 ENERGY: 410500 3906.4452 6553.7364 5432.2885 1265.1166 -45.2614 -1322.2344 0.0000 36621.5550 7189.0662 59600.7122 298.9343 52411.6459 59667.9380 298.9998 PRESSURE: 410600 0 0 0 0 0 0 0 0 0 GPRESSURE: 410600 0 0 0 0 0 0 0 0 0 PRESSAVG: 410600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410600 0 0 0 0 0 0 0 0 0 ENERGY: 410600 3849.6393 6527.5188 5432.7497 1226.3507 -44.8401 -1332.6260 0.0000 36633.1479 7249.1440 59541.0842 301.4324 52291.9402 59605.4788 299.1708 PRESSURE: 410700 0 0 0 0 0 0 0 0 0 GPRESSURE: 410700 0 0 0 0 0 0 0 0 0 PRESSAVG: 410700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410700 0 0 0 0 0 0 0 0 0 ENERGY: 410700 3882.2093 6541.8659 5387.9358 1268.2820 -44.6596 -1328.2107 0.0000 36626.8356 7230.2531 59564.5113 300.6469 52334.2582 59624.8161 298.0343 PRESSURE: 410800 0 0 0 0 0 0 0 0 0 GPRESSURE: 410800 0 0 0 0 0 0 0 0 0 PRESSAVG: 410800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410800 0 0 0 0 0 0 0 0 0 ENERGY: 410800 3900.4142 6638.7256 5385.2433 1227.3869 -45.6981 -1341.5054 0.0000 36597.9633 7117.7985 59480.3281 295.9708 52362.5297 59540.2085 298.3177 PRESSURE: 410900 0 0 0 0 0 0 0 0 0 GPRESSURE: 410900 0 0 0 0 0 0 0 0 0 PRESSAVG: 410900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410900 0 0 0 0 0 0 0 0 0 ENERGY: 410900 3867.9432 6606.1159 5382.4148 1239.8211 -44.5834 -1352.0969 0.0000 36625.0153 7245.6441 59570.2743 301.2869 52324.6302 59629.9253 299.0099 PRESSURE: 411000 0 0 0 0 0 0 0 0 0 GPRESSURE: 411000 0 0 0 0 0 0 0 0 0 PRESSAVG: 411000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411000 0 0 0 0 0 0 0 0 0 TIMING: 411000 CPU: 8370.6, 0.0194012/step Wall: 8407.29, 0.0194726/step, 0.492225 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 411000 3891.7357 6666.5033 5340.7931 1192.7348 -43.3995 -1359.2627 0.0000 36654.3642 7176.3650 59519.8340 298.4061 52343.4689 59580.1940 298.6523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 411000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 411000 WRITING COORDINATES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411100 0 0 0 0 0 0 0 0 0 GPRESSURE: 411100 0 0 0 0 0 0 0 0 0 PRESSAVG: 411100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411100 0 0 0 0 0 0 0 0 0 ENERGY: 411100 3945.7519 6619.0751 5383.5411 1213.8997 -41.5991 -1380.2956 0.0000 36642.8650 7217.1378 59600.3758 300.1016 52383.2380 59655.1803 299.0454 PRESSURE: 411200 0 0 0 0 0 0 0 0 0 GPRESSURE: 411200 0 0 0 0 0 0 0 0 0 PRESSAVG: 411200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411200 0 0 0 0 0 0 0 0 0 ENERGY: 411200 3919.0946 6576.9218 5427.5249 1201.9737 -41.8575 -1375.0573 0.0000 36660.0642 7288.0976 59656.7620 303.0522 52368.6643 59720.1472 298.8928 PRESSURE: 411300 0 0 0 0 0 0 0 0 0 GPRESSURE: 411300 0 0 0 0 0 0 0 0 0 PRESSAVG: 411300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411300 0 0 0 0 0 0 0 0 0 ENERGY: 411300 3875.2184 6633.1668 5432.6782 1202.4573 -43.5883 -1350.2452 0.0000 36649.4490 7221.0845 59620.2206 300.2657 52399.1361 59682.0349 299.2481 PRESSURE: 411400 0 0 0 0 0 0 0 0 0 GPRESSURE: 411400 0 0 0 0 0 0 0 0 0 PRESSAVG: 411400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411400 0 0 0 0 0 0 0 0 0 ENERGY: 411400 3964.2256 6638.1967 5423.9585 1260.9814 -41.3017 -1347.4840 0.0000 36649.6181 7215.5759 59763.7706 300.0366 52548.1947 59825.7228 300.1696 PRESSURE: 411500 0 0 0 0 0 0 0 0 0 GPRESSURE: 411500 0 0 0 0 0 0 0 0 0 PRESSAVG: 411500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411500 0 0 0 0 0 0 0 0 0 ENERGY: 411500 3916.6480 6645.8992 5420.9321 1216.9263 -42.2642 -1333.6679 0.0000 36645.7705 7283.8715 59754.1156 302.8765 52470.2441 59819.6247 301.3309 PRESSURE: 411600 0 0 0 0 0 0 0 0 0 GPRESSURE: 411600 0 0 0 0 0 0 0 0 0 PRESSAVG: 411600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411600 0 0 0 0 0 0 0 0 0 ENERGY: 411600 3891.9544 6638.1517 5484.2210 1267.7424 -42.6138 -1330.2030 0.0000 36641.6323 7240.9812 59791.8661 301.0930 52550.8849 59863.1590 302.7106 PRESSURE: 411700 0 0 0 0 0 0 0 0 0 GPRESSURE: 411700 0 0 0 0 0 0 0 0 0 PRESSAVG: 411700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411700 0 0 0 0 0 0 0 0 0 ENERGY: 411700 3950.4055 6679.5861 5456.7759 1200.0353 -42.9611 -1319.7922 0.0000 36647.3377 7271.4422 59842.8295 302.3596 52571.3873 59911.4387 303.3258 PRESSURE: 411800 0 0 0 0 0 0 0 0 0 GPRESSURE: 411800 0 0 0 0 0 0 0 0 0 PRESSAVG: 411800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411800 0 0 0 0 0 0 0 0 0 ENERGY: 411800 3930.0351 6653.2851 5402.9721 1264.6594 -43.6248 -1392.5932 0.0000 36647.3185 7320.5417 59782.5938 304.4013 52462.0522 59844.6534 303.5940 PRESSURE: 411900 0 0 0 0 0 0 0 0 0 GPRESSURE: 411900 0 0 0 0 0 0 0 0 0 PRESSAVG: 411900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411900 0 0 0 0 0 0 0 0 0 ENERGY: 411900 3923.5295 6669.4003 5409.1865 1222.1296 -43.0099 -1329.8746 0.0000 36631.2592 7193.1826 59675.8032 299.1055 52482.6206 59739.3803 302.0959 PRESSURE: 412000 0 0 0 0 0 0 0 0 0 GPRESSURE: 412000 0 0 0 0 0 0 0 0 0 PRESSAVG: 412000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412000 0 0 0 0 0 0 0 0 0 TIMING: 412000 CPU: 8390.01, 0.0194119/step Wall: 8426.77, 0.0194835/step, 0.487086 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 412000 3952.2964 6598.1490 5460.2910 1181.7220 -43.8907 -1322.3008 0.0000 36651.5248 7142.6094 59620.4011 297.0025 52477.7917 59677.8025 300.1191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 412000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 412000 WRITING COORDINATES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 412100 0 0 0 0 0 0 0 0 0 GPRESSURE: 412100 0 0 0 0 0 0 0 0 0 PRESSAVG: 412100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412100 0 0 0 0 0 0 0 0 0 ENERGY: 412100 3879.4403 6576.3254 5420.9003 1271.6124 -43.2942 -1312.7970 0.0000 36627.7065 7289.0397 59708.9335 303.0914 52419.8938 59773.0406 300.9107 PRESSURE: 412200 0 0 0 0 0 0 0 0 0 GPRESSURE: 412200 0 0 0 0 0 0 0 0 0 PRESSAVG: 412200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412200 0 0 0 0 0 0 0 0 0 ENERGY: 412200 3951.2908 6596.8171 5403.1634 1246.9477 -43.9481 -1370.1450 0.0000 36642.2695 7274.9914 59701.3869 302.5072 52426.3955 59767.8178 301.0750 LDB: ============= START OF LOAD BALANCING ============== 8432.75 LDB: ============== END OF LOAD BALANCING =============== 8432.75 LDB: =============== DONE WITH MIGRATION ================ 8432.75 PRESSURE: 412300 0 0 0 0 0 0 0 0 0 GPRESSURE: 412300 0 0 0 0 0 0 0 0 0 PRESSAVG: 412300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412300 0 0 0 0 0 0 0 0 0 ENERGY: 412300 3915.0860 6554.1370 5421.7397 1256.1809 -42.8985 -1298.6444 0.0000 36620.9179 7210.8109 59637.3295 299.8385 52426.5186 59701.5466 299.8264 LDB: ============= START OF LOAD BALANCING ============== 8434.72 LDB: ============== END OF LOAD BALANCING =============== 8434.72 LDB: =============== DONE WITH MIGRATION ================ 8434.72 PRESSURE: 412400 0 0 0 0 0 0 0 0 0 GPRESSURE: 412400 0 0 0 0 0 0 0 0 0 PRESSAVG: 412400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412400 0 0 0 0 0 0 0 0 0 ENERGY: 412400 3922.9254 6624.0662 5456.2970 1260.5237 -43.3573 -1340.8355 0.0000 36599.4553 7207.1857 59686.2605 299.6877 52479.0748 59753.9416 299.7814 PRESSURE: 412500 0 0 0 0 0 0 0 0 0 GPRESSURE: 412500 0 0 0 0 0 0 0 0 0 PRESSAVG: 412500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412500 0 0 0 0 0 0 0 0 0 ENERGY: 412500 3877.5119 6643.0962 5458.6848 1287.8431 -44.1322 -1340.7305 0.0000 36581.7253 7334.6183 59798.6167 304.9866 52463.9985 59857.4688 302.6635 PRESSURE: 412600 0 0 0 0 0 0 0 0 0 GPRESSURE: 412600 0 0 0 0 0 0 0 0 0 PRESSAVG: 412600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412600 0 0 0 0 0 0 0 0 0 ENERGY: 412600 3955.2637 6676.2404 5400.0283 1244.2562 -43.4931 -1357.8099 0.0000 36597.3646 7253.7258 59725.5761 301.6229 52471.8502 59788.0951 302.4077 PRESSURE: 412700 0 0 0 0 0 0 0 0 0 GPRESSURE: 412700 0 0 0 0 0 0 0 0 0 PRESSAVG: 412700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412700 0 0 0 0 0 0 0 0 0 ENERGY: 412700 3919.0719 6610.4646 5411.3619 1261.1281 -43.8600 -1342.0480 0.0000 36597.4642 7256.9345 59670.5171 301.7564 52413.5827 59741.8940 300.8530 PRESSURE: 412800 0 0 0 0 0 0 0 0 0 GPRESSURE: 412800 0 0 0 0 0 0 0 0 0 PRESSAVG: 412800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412800 0 0 0 0 0 0 0 0 0 ENERGY: 412800 3926.8474 6603.3798 5426.8114 1261.1680 -46.0015 -1287.2827 0.0000 36615.9468 7150.9617 59651.8310 297.3498 52500.8692 59713.0408 300.8428 PRESSURE: 412900 0 0 0 0 0 0 0 0 0 GPRESSURE: 412900 0 0 0 0 0 0 0 0 0 PRESSAVG: 412900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412900 0 0 0 0 0 0 0 0 0 ENERGY: 412900 3907.2522 6566.6989 5450.4591 1257.1302 -43.6718 -1350.1948 0.0000 36633.7970 7213.5193 59634.9901 299.9511 52421.4708 59701.3165 299.9700 PRESSURE: 413000 0 0 0 0 0 0 0 0 0 GPRESSURE: 413000 0 0 0 0 0 0 0 0 0 PRESSAVG: 413000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413000 0 0 0 0 0 0 0 0 0 TIMING: 413000 CPU: 8409.47, 0.0194577/step Wall: 8446.42, 0.0196502/step, 0.485798 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 413000 3890.7152 6522.2163 5440.7123 1266.8260 -42.2967 -1341.4524 0.0000 36627.7110 7180.4998 59544.9314 298.5781 52364.4316 59611.9483 299.0777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 413000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 413000 WRITING COORDINATES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 413100 0 0 0 0 0 0 0 0 0 GPRESSURE: 413100 0 0 0 0 0 0 0 0 0 PRESSAVG: 413100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413100 0 0 0 0 0 0 0 0 0 ENERGY: 413100 3919.0533 6571.1437 5389.7022 1260.0117 -43.0611 -1307.2513 0.0000 36619.1147 7148.3464 59557.0596 297.2411 52408.7132 59615.1640 298.2248 PRESSURE: 413200 0 0 0 0 0 0 0 0 0 GPRESSURE: 413200 0 0 0 0 0 0 0 0 0 PRESSAVG: 413200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413200 0 0 0 0 0 0 0 0 0 ENERGY: 413200 3902.7566 6595.0549 5384.7135 1247.1026 -45.0301 -1377.0190 0.0000 36649.5889 7283.9384 59641.1057 302.8792 52357.1673 59706.4624 298.8685 PRESSURE: 413300 0 0 0 0 0 0 0 0 0 GPRESSURE: 413300 0 0 0 0 0 0 0 0 0 PRESSAVG: 413300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413300 0 0 0 0 0 0 0 0 0 ENERGY: 413300 3910.8700 6597.3611 5459.7723 1247.8690 -43.4514 -1369.3229 0.0000 36649.9519 7136.3073 59589.3573 296.7405 52453.0501 59656.1204 299.9937 PRESSURE: 413400 0 0 0 0 0 0 0 0 0 GPRESSURE: 413400 0 0 0 0 0 0 0 0 0 PRESSAVG: 413400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413400 0 0 0 0 0 0 0 0 0 ENERGY: 413400 3948.9376 6594.6482 5388.5446 1234.5636 -46.3374 -1411.9230 0.0000 36665.7698 7298.7069 59672.9102 303.4933 52374.2033 59738.1000 299.6317 PRESSURE: 413500 0 0 0 0 0 0 0 0 0 GPRESSURE: 413500 0 0 0 0 0 0 0 0 0 PRESSAVG: 413500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413500 0 0 0 0 0 0 0 0 0 ENERGY: 413500 3893.2917 6617.8008 5420.4511 1211.2979 -47.2393 -1382.2378 0.0000 36658.8237 7324.4321 59696.6202 304.5630 52372.1880 59762.2637 301.0143 PRESSURE: 413600 0 0 0 0 0 0 0 0 0 GPRESSURE: 413600 0 0 0 0 0 0 0 0 0 PRESSAVG: 413600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413600 0 0 0 0 0 0 0 0 0 ENERGY: 413600 3937.0298 6664.0310 5429.6365 1243.5754 -46.9636 -1322.4047 0.0000 36648.5582 7153.7276 59707.1903 297.4648 52553.4626 59769.6593 300.7176 PRESSURE: 413700 0 0 0 0 0 0 0 0 0 GPRESSURE: 413700 0 0 0 0 0 0 0 0 0 PRESSAVG: 413700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413700 0 0 0 0 0 0 0 0 0 ENERGY: 413700 3958.8502 6586.6709 5443.6701 1242.1950 -44.7970 -1374.0585 0.0000 36658.5103 7170.0006 59641.0415 298.1415 52471.0408 59708.8924 300.3564 PRESSURE: 413800 0 0 0 0 0 0 0 0 0 GPRESSURE: 413800 0 0 0 0 0 0 0 0 0 PRESSAVG: 413800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413800 0 0 0 0 0 0 0 0 0 ENERGY: 413800 3869.7667 6636.4395 5404.0760 1208.6370 -44.8288 -1262.7649 0.0000 36645.9158 7250.5438 59707.7850 301.4906 52457.2412 59772.5789 301.2470 PRESSURE: 413900 0 0 0 0 0 0 0 0 0 GPRESSURE: 413900 0 0 0 0 0 0 0 0 0 PRESSAVG: 413900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413900 0 0 0 0 0 0 0 0 0 ENERGY: 413900 3902.9174 6562.5971 5429.7628 1210.4915 -45.2369 -1257.0621 0.0000 36665.8795 7337.6889 59807.0382 305.1143 52469.3492 59865.0049 302.8309 PRESSURE: 414000 0 0 0 0 0 0 0 0 0 GPRESSURE: 414000 0 0 0 0 0 0 0 0 0 PRESSAVG: 414000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414000 0 0 0 0 0 0 0 0 0 TIMING: 414000 CPU: 8428.87, 0.0193951/step Wall: 8465.91, 0.0194886/step, 0.476389 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 414000 3852.6531 6714.5196 5452.5896 1244.5406 -45.5666 -1329.9460 0.0000 36670.4788 7225.0973 59784.3664 300.4325 52559.2691 59852.0746 302.3821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 414000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 414000 WRITING COORDINATES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 414100 0 0 0 0 0 0 0 0 0 GPRESSURE: 414100 0 0 0 0 0 0 0 0 0 PRESSAVG: 414100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414100 0 0 0 0 0 0 0 0 0 ENERGY: 414100 3867.7775 6604.2778 5507.0211 1213.8390 -43.5278 -1293.7247 0.0000 36655.7017 7226.3085 59737.6730 300.4829 52511.3645 59803.0378 302.3671 PRESSURE: 414200 0 0 0 0 0 0 0 0 0 GPRESSURE: 414200 0 0 0 0 0 0 0 0 0 PRESSAVG: 414200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414200 0 0 0 0 0 0 0 0 0 ENERGY: 414200 3935.4475 6613.1592 5463.6410 1172.4005 -43.6011 -1288.8732 0.0000 36647.9814 7157.0945 59657.2498 297.6048 52500.1553 59714.9415 301.1381 PRESSURE: 414300 0 0 0 0 0 0 0 0 0 GPRESSURE: 414300 0 0 0 0 0 0 0 0 0 PRESSAVG: 414300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414300 0 0 0 0 0 0 0 0 0 ENERGY: 414300 3945.7446 6640.9695 5461.0585 1209.8364 -45.6585 -1380.2444 0.0000 36678.9771 7183.2414 59693.9246 298.6921 52510.6832 59755.1838 300.3844 PRESSURE: 414400 0 0 0 0 0 0 0 0 0 GPRESSURE: 414400 0 0 0 0 0 0 0 0 0 PRESSAVG: 414400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414400 0 0 0 0 0 0 0 0 0 ENERGY: 414400 3928.6172 6597.2214 5394.3023 1251.3237 -43.1684 -1300.6510 0.0000 36670.4825 7288.9692 59787.0969 303.0884 52498.1278 59847.5629 300.8736 PRESSURE: 414500 0 0 0 0 0 0 0 0 0 GPRESSURE: 414500 0 0 0 0 0 0 0 0 0 PRESSAVG: 414500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414500 0 0 0 0 0 0 0 0 0 ENERGY: 414500 3918.1721 6775.3392 5389.8230 1205.3277 -42.2425 -1310.0208 0.0000 36636.4075 7262.1194 59834.9257 301.9720 52572.8063 59897.6220 303.6365 PRESSURE: 414600 0 0 0 0 0 0 0 0 0 GPRESSURE: 414600 0 0 0 0 0 0 0 0 0 PRESSAVG: 414600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414600 0 0 0 0 0 0 0 0 0 ENERGY: 414600 3940.4995 6677.6510 5424.2959 1221.7171 -43.8885 -1314.5330 0.0000 36619.8433 7272.2634 59797.8487 302.3938 52525.5853 59856.6513 304.5932 PRESSURE: 414700 0 0 0 0 0 0 0 0 0 GPRESSURE: 414700 0 0 0 0 0 0 0 0 0 PRESSAVG: 414700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414700 0 0 0 0 0 0 0 0 0 ENERGY: 414700 3880.8761 6716.5087 5456.7797 1178.4817 -42.2747 -1428.0057 0.0000 36651.3804 7310.0418 59723.7879 303.9647 52413.7461 59786.1677 301.3080 PRESSURE: 414800 0 0 0 0 0 0 0 0 0 GPRESSURE: 414800 0 0 0 0 0 0 0 0 0 PRESSAVG: 414800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414800 0 0 0 0 0 0 0 0 0 ENERGY: 414800 3880.0647 6569.5397 5419.8561 1220.0617 -42.2019 -1304.0472 0.0000 36630.8175 7206.9486 59581.0391 299.6779 52374.0905 59647.2463 300.6887 PRESSURE: 414900 0 0 0 0 0 0 0 0 0 GPRESSURE: 414900 0 0 0 0 0 0 0 0 0 PRESSAVG: 414900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414900 0 0 0 0 0 0 0 0 0 ENERGY: 414900 3960.6713 6635.2434 5440.1865 1203.2931 -46.2749 -1353.3950 0.0000 36649.7144 7128.8454 59618.2842 296.4302 52489.4388 59677.2523 299.2037 PRESSURE: 415000 0 0 0 0 0 0 0 0 0 GPRESSURE: 415000 0 0 0 0 0 0 0 0 0 PRESSAVG: 415000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415000 0 0 0 0 0 0 0 0 0 TIMING: 415000 CPU: 8448.29, 0.0194213/step Wall: 8485.45, 0.0195364/step, 0.47213 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 415000 3880.7112 6591.9424 5386.0307 1277.4833 -45.6963 -1368.5858 0.0000 36633.9996 7317.4028 59673.2878 304.2707 52355.8850 59739.4844 301.0408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 415100 0 0 0 0 0 0 0 0 0 GPRESSURE: 415100 0 0 0 0 0 0 0 0 0 PRESSAVG: 415100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415100 0 0 0 0 0 0 0 0 0 ENERGY: 415100 3987.1209 6605.2105 5388.9347 1261.7751 -45.4506 -1363.7355 0.0000 36644.9070 7136.6873 59615.4495 296.7563 52478.7621 59679.7050 300.8059 PRESSURE: 415200 0 0 0 0 0 0 0 0 0 GPRESSURE: 415200 0 0 0 0 0 0 0 0 0 PRESSAVG: 415200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415200 0 0 0 0 0 0 0 0 0 ENERGY: 415200 3882.8270 6683.7049 5407.0162 1213.7935 -43.3681 -1334.4792 0.0000 36631.0596 7248.9020 59689.4558 301.4224 52440.5539 59752.4403 300.8190 PRESSURE: 415300 0 0 0 0 0 0 0 0 0 GPRESSURE: 415300 0 0 0 0 0 0 0 0 0 PRESSAVG: 415300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415300 0 0 0 0 0 0 0 0 0 ENERGY: 415300 3890.0127 6683.4465 5403.1261 1233.3831 -45.2309 -1364.4492 0.0000 36649.4864 7281.9989 59731.7736 302.7986 52449.7747 59794.7800 301.0466 PRESSURE: 415400 0 0 0 0 0 0 0 0 0 GPRESSURE: 415400 0 0 0 0 0 0 0 0 0 PRESSAVG: 415400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415400 0 0 0 0 0 0 0 0 0 ENERGY: 415400 3896.6706 6561.2566 5359.2192 1239.3689 -43.7109 -1271.5017 0.0000 36643.4003 7281.1346 59665.8377 302.7627 52384.7031 59733.1724 302.5299 PRESSURE: 415500 0 0 0 0 0 0 0 0 0 GPRESSURE: 415500 0 0 0 0 0 0 0 0 0 PRESSAVG: 415500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415500 0 0 0 0 0 0 0 0 0 ENERGY: 415500 3950.5595 6656.1472 5413.0673 1257.4085 -44.2365 -1367.5440 0.0000 36657.2272 7129.3990 59652.0280 296.4532 52522.6291 59713.0286 301.6427 PRESSURE: 415600 0 0 0 0 0 0 0 0 0 GPRESSURE: 415600 0 0 0 0 0 0 0 0 0 PRESSAVG: 415600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415600 0 0 0 0 0 0 0 0 0 ENERGY: 415600 3946.6899 6513.4439 5358.9395 1230.8816 -42.5662 -1289.7618 0.0000 36613.9675 7268.3985 59599.9929 302.2331 52331.5944 59660.5346 300.1064 PRESSURE: 415700 0 0 0 0 0 0 0 0 0 GPRESSURE: 415700 0 0 0 0 0 0 0 0 0 PRESSAVG: 415700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415700 0 0 0 0 0 0 0 0 0 ENERGY: 415700 3845.5968 6602.9001 5399.3550 1268.7064 -41.7176 -1355.1078 0.0000 36629.9716 7196.3473 59546.0519 299.2370 52349.7046 59613.5679 299.2703 PRESSURE: 415800 0 0 0 0 0 0 0 0 0 GPRESSURE: 415800 0 0 0 0 0 0 0 0 0 PRESSAVG: 415800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415800 0 0 0 0 0 0 0 0 0 ENERGY: 415800 3840.7938 6585.5306 5374.2036 1217.4506 -42.2212 -1367.0373 0.0000 36617.9726 7161.5413 59388.2341 297.7897 52226.6928 59454.1230 296.0122 PRESSURE: 415900 0 0 0 0 0 0 0 0 0 GPRESSURE: 415900 0 0 0 0 0 0 0 0 0 PRESSAVG: 415900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415900 0 0 0 0 0 0 0 0 0 ENERGY: 415900 3786.8068 6679.1921 5389.6570 1188.6765 -43.1381 -1342.2737 0.0000 36600.7081 7104.8633 59364.4922 295.4330 52259.6288 59427.8330 294.8766 PRESSURE: 416000 0 0 0 0 0 0 0 0 0 GPRESSURE: 416000 0 0 0 0 0 0 0 0 0 PRESSAVG: 416000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416000 0 0 0 0 0 0 0 0 0 TIMING: 416000 CPU: 8467.69, 0.0194037/step Wall: 8504.92, 0.0194714/step, 0.46515 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 416000 3884.4033 6542.1988 5395.8377 1214.1032 -41.1098 -1365.9463 0.0000 36618.4046 7074.8934 59322.7848 294.1868 52247.8914 59391.3368 293.7983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 416000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 416000 WRITING COORDINATES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416100 0 0 0 0 0 0 0 0 0 GPRESSURE: 416100 0 0 0 0 0 0 0 0 0 PRESSAVG: 416100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416100 0 0 0 0 0 0 0 0 0 ENERGY: 416100 3870.2796 6568.4262 5364.5336 1183.7523 -42.2587 -1254.4721 0.0000 36595.9575 7031.0974 59317.3158 292.3657 52286.2185 59375.5804 293.0005 PRESSURE: 416200 0 0 0 0 0 0 0 0 0 GPRESSURE: 416200 0 0 0 0 0 0 0 0 0 PRESSAVG: 416200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416200 0 0 0 0 0 0 0 0 0 ENERGY: 416200 3850.4581 6613.1379 5374.3838 1213.1444 -43.6031 -1276.6499 0.0000 36605.9610 7129.6345 59466.4667 296.4630 52336.8322 59531.6494 295.2827 LDB: ============= START OF LOAD BALANCING ============== 8510.89 LDB: ============== END OF LOAD BALANCING =============== 8510.9 LDB: =============== DONE WITH MIGRATION ================ 8510.92 PRESSURE: 416300 0 0 0 0 0 0 0 0 0 GPRESSURE: 416300 0 0 0 0 0 0 0 0 0 PRESSAVG: 416300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416300 0 0 0 0 0 0 0 0 0 ENERGY: 416300 3941.2656 6624.4690 5400.7423 1225.7676 -44.8085 -1456.7624 0.0000 36637.0476 7107.9280 59435.6493 295.5604 52327.7213 59497.4435 295.5248 LDB: ============= START OF LOAD BALANCING ============== 8512.89 LDB: ============== END OF LOAD BALANCING =============== 8512.89 LDB: =============== DONE WITH MIGRATION ================ 8512.89 PRESSURE: 416400 0 0 0 0 0 0 0 0 0 GPRESSURE: 416400 0 0 0 0 0 0 0 0 0 PRESSAVG: 416400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416400 0 0 0 0 0 0 0 0 0 ENERGY: 416400 3913.3327 6513.3750 5369.1170 1195.4617 -43.2417 -1331.0921 0.0000 36639.8379 7106.2260 59363.0164 295.4896 52256.7904 59421.9653 294.8122 PRESSURE: 416500 0 0 0 0 0 0 0 0 0 GPRESSURE: 416500 0 0 0 0 0 0 0 0 0 PRESSAVG: 416500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416500 0 0 0 0 0 0 0 0 0 ENERGY: 416500 3926.0533 6634.2610 5411.3950 1198.4263 -42.2690 -1393.5282 0.0000 36655.2053 7097.9104 59487.4541 295.1439 52389.5437 59551.2277 295.7366 PRESSURE: 416600 0 0 0 0 0 0 0 0 0 GPRESSURE: 416600 0 0 0 0 0 0 0 0 0 PRESSAVG: 416600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416600 0 0 0 0 0 0 0 0 0 ENERGY: 416600 3900.1631 6653.6087 5380.2735 1229.7952 -41.4709 -1332.4121 0.0000 36620.0040 7023.4637 59433.4252 292.0482 52409.9615 59501.1467 297.0644 PRESSURE: 416700 0 0 0 0 0 0 0 0 0 GPRESSURE: 416700 0 0 0 0 0 0 0 0 0 PRESSAVG: 416700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416700 0 0 0 0 0 0 0 0 0 ENERGY: 416700 3979.9116 6612.9509 5395.3664 1230.9418 -43.8526 -1421.0199 0.0000 36602.6130 7186.4055 59543.3167 298.8236 52356.9111 59606.8572 297.1393 PRESSURE: 416800 0 0 0 0 0 0 0 0 0 GPRESSURE: 416800 0 0 0 0 0 0 0 0 0 PRESSAVG: 416800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416800 0 0 0 0 0 0 0 0 0 ENERGY: 416800 3902.0861 6624.3479 5361.9148 1222.0986 -44.6990 -1312.2221 0.0000 36587.0713 7197.8068 59538.4045 299.2977 52340.5977 59599.3840 298.2973 PRESSURE: 416900 0 0 0 0 0 0 0 0 0 GPRESSURE: 416900 0 0 0 0 0 0 0 0 0 PRESSAVG: 416900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416900 0 0 0 0 0 0 0 0 0 ENERGY: 416900 3822.6319 6555.2178 5413.6398 1242.1433 -42.9049 -1320.2880 0.0000 36627.5365 7319.0718 59617.0482 304.3401 52297.9764 59681.5433 299.3630 PRESSURE: 417000 0 0 0 0 0 0 0 0 0 GPRESSURE: 417000 0 0 0 0 0 0 0 0 0 PRESSAVG: 417000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417000 0 0 0 0 0 0 0 0 0 TIMING: 417000 CPU: 8487.16, 0.0194641/step Wall: 8524.53, 0.019614/step, 0.463108 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 417000 3970.1818 6552.6659 5395.8272 1207.8768 -41.3647 -1357.9221 0.0000 36640.5397 7126.7403 59494.5448 296.3427 52367.8045 59552.4842 298.1934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 417000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 417000 WRITING COORDINATES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 417100 0 0 0 0 0 0 0 0 0 GPRESSURE: 417100 0 0 0 0 0 0 0 0 0 PRESSAVG: 417100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417100 0 0 0 0 0 0 0 0 0 ENERGY: 417100 3926.8234 6527.2512 5378.1061 1207.8053 -41.6456 -1315.7589 0.0000 36609.3895 7189.4461 59481.4171 298.9501 52291.9710 59546.8211 296.8762 PRESSURE: 417200 0 0 0 0 0 0 0 0 0 GPRESSURE: 417200 0 0 0 0 0 0 0 0 0 PRESSAVG: 417200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417200 0 0 0 0 0 0 0 0 0 ENERGY: 417200 3835.1850 6672.0748 5402.4191 1244.9293 -42.7514 -1355.1021 0.0000 36621.0539 7094.9520 59472.7606 295.0208 52377.8086 59531.7853 297.0460 PRESSURE: 417300 0 0 0 0 0 0 0 0 0 GPRESSURE: 417300 0 0 0 0 0 0 0 0 0 PRESSAVG: 417300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417300 0 0 0 0 0 0 0 0 0 ENERGY: 417300 3862.0310 6528.0377 5440.7910 1231.3504 -41.5078 -1358.8636 0.0000 36635.3378 7099.1121 59396.2887 295.1938 52297.1766 59463.8154 296.1831 PRESSURE: 417400 0 0 0 0 0 0 0 0 0 GPRESSURE: 417400 0 0 0 0 0 0 0 0 0 PRESSAVG: 417400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417400 0 0 0 0 0 0 0 0 0 ENERGY: 417400 3917.4107 6615.6355 5400.4066 1238.2865 -45.0441 -1377.9895 0.0000 36614.2998 7081.7858 59444.7914 294.4734 52363.0056 59513.3178 295.5151 PRESSURE: 417500 0 0 0 0 0 0 0 0 0 GPRESSURE: 417500 0 0 0 0 0 0 0 0 0 PRESSAVG: 417500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417500 0 0 0 0 0 0 0 0 0 ENERGY: 417500 3784.2691 6560.0439 5397.0987 1219.4682 -44.6853 -1300.4784 0.0000 36630.8003 7194.0521 59440.5686 299.1416 52246.5165 59504.5319 297.3538 PRESSURE: 417600 0 0 0 0 0 0 0 0 0 GPRESSURE: 417600 0 0 0 0 0 0 0 0 0 PRESSAVG: 417600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417600 0 0 0 0 0 0 0 0 0 ENERGY: 417600 3952.9344 6602.7045 5436.0480 1212.8854 -44.7872 -1363.6009 0.0000 36649.4911 7089.1871 59534.8625 294.7811 52445.6753 59604.4103 296.9605 PRESSURE: 417700 0 0 0 0 0 0 0 0 0 GPRESSURE: 417700 0 0 0 0 0 0 0 0 0 PRESSAVG: 417700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417700 0 0 0 0 0 0 0 0 0 ENERGY: 417700 3932.2437 6547.5337 5426.7997 1226.7955 -45.5651 -1308.8510 0.0000 36631.6859 7200.0442 59610.6865 299.3908 52410.6423 59674.0027 298.4913 PRESSURE: 417800 0 0 0 0 0 0 0 0 0 GPRESSURE: 417800 0 0 0 0 0 0 0 0 0 PRESSAVG: 417800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417800 0 0 0 0 0 0 0 0 0 ENERGY: 417800 3852.3302 6635.1128 5386.6607 1249.5988 -45.3072 -1346.5775 0.0000 36611.7220 7222.1039 59565.6437 300.3080 52343.5398 59634.4160 298.7676 PRESSURE: 417900 0 0 0 0 0 0 0 0 0 GPRESSURE: 417900 0 0 0 0 0 0 0 0 0 PRESSAVG: 417900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417900 0 0 0 0 0 0 0 0 0 ENERGY: 417900 3886.8828 6623.8020 5380.0470 1236.4026 -45.0209 -1385.8138 0.0000 36635.9164 7279.5149 59611.7309 302.6953 52332.2160 59675.7552 298.9783 PRESSURE: 418000 0 0 0 0 0 0 0 0 0 GPRESSURE: 418000 0 0 0 0 0 0 0 0 0 PRESSAVG: 418000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418000 0 0 0 0 0 0 0 0 0 TIMING: 418000 CPU: 8506.57, 0.0194153/step Wall: 8544.02, 0.0194829/step, 0.454601 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 418000 3877.4368 6631.3051 5378.6386 1204.5586 -43.3478 -1244.0371 0.0000 36651.3643 7202.1477 59658.0662 299.4782 52455.9185 59721.6480 301.3459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 418000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 418000 WRITING COORDINATES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 418100 0 0 0 0 0 0 0 0 0 GPRESSURE: 418100 0 0 0 0 0 0 0 0 0 PRESSAVG: 418100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418100 0 0 0 0 0 0 0 0 0 ENERGY: 418100 3889.9861 6650.9592 5384.9111 1220.6829 -42.5644 -1324.2043 0.0000 36641.7607 7245.5627 59667.0940 301.2835 52421.5313 59728.3070 300.6836 PRESSURE: 418200 0 0 0 0 0 0 0 0 0 GPRESSURE: 418200 0 0 0 0 0 0 0 0 0 PRESSAVG: 418200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418200 0 0 0 0 0 0 0 0 0 ENERGY: 418200 3869.9666 6650.2281 5421.1957 1217.8915 -44.4074 -1355.6441 0.0000 36656.0032 7240.7251 59655.9587 301.0824 52415.2336 59720.2613 300.2906 PRESSURE: 418300 0 0 0 0 0 0 0 0 0 GPRESSURE: 418300 0 0 0 0 0 0 0 0 0 PRESSAVG: 418300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418300 0 0 0 0 0 0 0 0 0 ENERGY: 418300 3960.8552 6682.9964 5354.6522 1187.8495 -47.2684 -1338.2512 0.0000 36640.1995 7270.1517 59711.1849 302.3060 52441.0332 59778.0340 300.8916 PRESSURE: 418400 0 0 0 0 0 0 0 0 0 GPRESSURE: 418400 0 0 0 0 0 0 0 0 0 PRESSAVG: 418400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418400 0 0 0 0 0 0 0 0 0 ENERGY: 418400 3944.8709 6650.7247 5380.0808 1216.5484 -46.7530 -1381.0836 0.0000 36641.1812 7214.3360 59619.9054 299.9850 52405.5694 59687.3760 301.4872 PRESSURE: 418500 0 0 0 0 0 0 0 0 0 GPRESSURE: 418500 0 0 0 0 0 0 0 0 0 PRESSAVG: 418500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418500 0 0 0 0 0 0 0 0 0 ENERGY: 418500 3864.5752 6521.2336 5378.5206 1242.8621 -46.0799 -1276.6056 0.0000 36631.1541 7257.1937 59572.8540 301.7671 52315.6603 59642.2797 299.3008 PRESSURE: 418600 0 0 0 0 0 0 0 0 0 GPRESSURE: 418600 0 0 0 0 0 0 0 0 0 PRESSAVG: 418600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418600 0 0 0 0 0 0 0 0 0 ENERGY: 418600 3851.2475 6590.9179 5332.1781 1215.9895 -45.4758 -1297.4827 0.0000 36637.4647 7265.1098 59549.9490 302.0963 52284.8392 59615.0252 298.4628 PRESSURE: 418700 0 0 0 0 0 0 0 0 0 GPRESSURE: 418700 0 0 0 0 0 0 0 0 0 PRESSAVG: 418700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418700 0 0 0 0 0 0 0 0 0 ENERGY: 418700 3937.9685 6555.2804 5396.8141 1219.0036 -45.4776 -1337.8661 0.0000 36650.7439 7267.1127 59643.5795 302.1796 52376.4668 59701.4051 300.8574 PRESSURE: 418800 0 0 0 0 0 0 0 0 0 GPRESSURE: 418800 0 0 0 0 0 0 0 0 0 PRESSAVG: 418800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418800 0 0 0 0 0 0 0 0 0 ENERGY: 418800 3912.1628 6661.1020 5448.1082 1251.2161 -45.1860 -1350.8316 0.0000 36628.1472 7192.6145 59697.3331 299.0818 52504.7186 59757.6535 300.2261 PRESSURE: 418900 0 0 0 0 0 0 0 0 0 GPRESSURE: 418900 0 0 0 0 0 0 0 0 0 PRESSAVG: 418900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418900 0 0 0 0 0 0 0 0 0 ENERGY: 418900 3921.7660 6654.4272 5446.4726 1248.5588 -44.5989 -1320.7477 0.0000 36599.8073 7128.6823 59634.3675 296.4234 52505.6853 59697.4302 300.9133 PRESSURE: 419000 0 0 0 0 0 0 0 0 0 GPRESSURE: 419000 0 0 0 0 0 0 0 0 0 PRESSAVG: 419000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419000 0 0 0 0 0 0 0 0 0 TIMING: 419000 CPU: 8525.98, 0.0194133/step Wall: 8563.5, 0.01948/step, 0.449122 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 419000 3943.1807 6614.9211 5425.0366 1242.4847 -45.0381 -1330.1375 0.0000 36615.3412 7111.3573 59577.1460 295.7030 52465.7887 59644.4461 299.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 419000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 419000 WRITING COORDINATES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 419100 0 0 0 0 0 0 0 0 0 GPRESSURE: 419100 0 0 0 0 0 0 0 0 0 PRESSAVG: 419100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419100 0 0 0 0 0 0 0 0 0 ENERGY: 419100 3922.3121 6657.5588 5396.2065 1236.2060 -46.1996 -1354.1642 0.0000 36658.2314 7165.8533 59636.0043 297.9690 52470.1510 59701.9048 299.9485 PRESSURE: 419200 0 0 0 0 0 0 0 0 0 GPRESSURE: 419200 0 0 0 0 0 0 0 0 0 PRESSAVG: 419200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419200 0 0 0 0 0 0 0 0 0 ENERGY: 419200 3951.8597 6612.2764 5422.2221 1254.6257 -46.3724 -1261.0474 0.0000 36649.1224 7119.6430 59702.3295 296.0475 52582.6865 59765.7301 300.7926 PRESSURE: 419300 0 0 0 0 0 0 0 0 0 GPRESSURE: 419300 0 0 0 0 0 0 0 0 0 PRESSAVG: 419300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419300 0 0 0 0 0 0 0 0 0 ENERGY: 419300 3895.6254 6657.7807 5362.6756 1204.7645 -46.1494 -1309.6988 0.0000 36653.0385 7206.3186 59624.3552 299.6517 52418.0366 59677.4821 300.1054 PRESSURE: 419400 0 0 0 0 0 0 0 0 0 GPRESSURE: 419400 0 0 0 0 0 0 0 0 0 PRESSAVG: 419400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419400 0 0 0 0 0 0 0 0 0 ENERGY: 419400 3879.5674 6730.5761 5381.9453 1200.2913 -45.6973 -1297.3298 0.0000 36655.9432 7152.7239 59658.0201 297.4231 52505.2962 59721.5065 300.2017 PRESSURE: 419500 0 0 0 0 0 0 0 0 0 GPRESSURE: 419500 0 0 0 0 0 0 0 0 0 PRESSAVG: 419500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419500 0 0 0 0 0 0 0 0 0 ENERGY: 419500 3893.2031 6587.0765 5403.1713 1216.6766 -43.1654 -1319.7568 0.0000 36687.5254 7140.9902 59565.7209 296.9352 52424.7306 59621.9502 298.1599 PRESSURE: 419600 0 0 0 0 0 0 0 0 0 GPRESSURE: 419600 0 0 0 0 0 0 0 0 0 PRESSAVG: 419600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419600 0 0 0 0 0 0 0 0 0 ENERGY: 419600 3940.3625 6566.6652 5423.2234 1231.2177 -44.3950 -1327.3382 0.0000 36689.1599 7115.5494 59594.4449 295.8773 52478.8955 59655.4016 297.9496 PRESSURE: 419700 0 0 0 0 0 0 0 0 0 GPRESSURE: 419700 0 0 0 0 0 0 0 0 0 PRESSAVG: 419700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419700 0 0 0 0 0 0 0 0 0 ENERGY: 419700 3887.7103 6621.0785 5414.6686 1250.6566 -45.0523 -1331.2821 0.0000 36675.6111 7185.9299 59659.3206 298.8039 52473.3906 59727.0070 299.7965 PRESSURE: 419800 0 0 0 0 0 0 0 0 0 GPRESSURE: 419800 0 0 0 0 0 0 0 0 0 PRESSAVG: 419800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419800 0 0 0 0 0 0 0 0 0 ENERGY: 419800 3884.8576 6563.3435 5438.9342 1254.2093 -45.3941 -1304.4614 0.0000 36660.5282 7220.2162 59672.2335 300.2296 52452.0174 59733.6270 300.4207 PRESSURE: 419900 0 0 0 0 0 0 0 0 0 GPRESSURE: 419900 0 0 0 0 0 0 0 0 0 PRESSAVG: 419900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419900 0 0 0 0 0 0 0 0 0 ENERGY: 419900 3850.1752 6583.7968 5437.4753 1247.8401 -45.3258 -1302.9638 0.0000 36654.7193 7248.1571 59673.8742 301.3914 52425.7171 59736.1333 299.5967 PRESSURE: 420000 0 0 0 0 0 0 0 0 0 GPRESSURE: 420000 0 0 0 0 0 0 0 0 0 PRESSAVG: 420000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420000 0 0 0 0 0 0 0 0 0 TIMING: 420000 CPU: 8545.37, 0.0193837/step Wall: 8582.94, 0.0194481/step, 0.442984 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420000 3835.2723 6611.1097 5439.7886 1202.0124 -44.0834 -1289.3857 0.0000 36649.3333 7241.6479 59645.6951 301.1207 52404.0472 59711.4400 300.9050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 420100 0 0 0 0 0 0 0 0 0 GPRESSURE: 420100 0 0 0 0 0 0 0 0 0 PRESSAVG: 420100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420100 0 0 0 0 0 0 0 0 0 ENERGY: 420100 3923.8953 6594.7105 5437.3670 1202.7636 -42.1710 -1410.4230 0.0000 36676.1995 7275.5864 59657.9283 302.5319 52382.3419 59721.4548 300.0230 PRESSURE: 420200 0 0 0 0 0 0 0 0 0 GPRESSURE: 420200 0 0 0 0 0 0 0 0 0 PRESSAVG: 420200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420200 0 0 0 0 0 0 0 0 0 ENERGY: 420200 3973.1240 6575.6514 5435.3679 1234.7136 -43.6959 -1331.7757 0.0000 36673.7929 7184.4592 59701.6373 298.7427 52517.1781 59765.7198 300.1332 LDB: ============= START OF LOAD BALANCING ============== 8589.05 LDB: ============== END OF LOAD BALANCING =============== 8589.06 LDB: =============== DONE WITH MIGRATION ================ 8589.06 PRESSURE: 420300 0 0 0 0 0 0 0 0 0 GPRESSURE: 420300 0 0 0 0 0 0 0 0 0 PRESSAVG: 420300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420300 0 0 0 0 0 0 0 0 0 ENERGY: 420300 3896.9607 6578.6671 5394.7435 1273.8149 -44.8996 -1337.8017 0.0000 36673.8902 7224.4225 59659.7975 300.4045 52435.3750 59720.7161 300.6030 LDB: ============= START OF LOAD BALANCING ============== 8591.06 LDB: ============== END OF LOAD BALANCING =============== 8591.06 LDB: =============== DONE WITH MIGRATION ================ 8591.06 PRESSURE: 420400 0 0 0 0 0 0 0 0 0 GPRESSURE: 420400 0 0 0 0 0 0 0 0 0 PRESSAVG: 420400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420400 0 0 0 0 0 0 0 0 0 ENERGY: 420400 3853.8719 6655.3656 5402.4447 1227.4442 -43.0576 -1333.9098 0.0000 36666.4210 7161.7571 59590.3372 297.7987 52428.5802 59651.3065 299.0276 PRESSURE: 420500 0 0 0 0 0 0 0 0 0 GPRESSURE: 420500 0 0 0 0 0 0 0 0 0 PRESSAVG: 420500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420500 0 0 0 0 0 0 0 0 0 ENERGY: 420500 3896.6750 6601.6426 5371.7672 1227.3518 -46.0913 -1282.3427 0.0000 36658.0290 7214.7355 59641.7671 300.0017 52427.0316 59707.6651 299.3290 PRESSURE: 420600 0 0 0 0 0 0 0 0 0 GPRESSURE: 420600 0 0 0 0 0 0 0 0 0 PRESSAVG: 420600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420600 0 0 0 0 0 0 0 0 0 ENERGY: 420600 3876.4691 6614.2393 5469.9250 1240.6065 -45.9638 -1361.6317 0.0000 36617.7142 7101.5037 59512.8622 295.2933 52411.3585 59577.7753 298.0670 PRESSURE: 420700 0 0 0 0 0 0 0 0 0 GPRESSURE: 420700 0 0 0 0 0 0 0 0 0 PRESSAVG: 420700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420700 0 0 0 0 0 0 0 0 0 ENERGY: 420700 3903.6651 6541.0571 5475.3241 1206.7551 -43.2384 -1377.6187 0.0000 36631.4753 7214.5285 59551.9479 299.9930 52337.4194 59619.8773 299.4145 PRESSURE: 420800 0 0 0 0 0 0 0 0 0 GPRESSURE: 420800 0 0 0 0 0 0 0 0 0 PRESSAVG: 420800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420800 0 0 0 0 0 0 0 0 0 ENERGY: 420800 3951.7514 6548.2112 5429.6889 1210.5491 -45.4417 -1240.7668 0.0000 36604.1767 7242.3705 59700.5393 301.1508 52458.1688 59763.8202 300.4573 PRESSURE: 420900 0 0 0 0 0 0 0 0 0 GPRESSURE: 420900 0 0 0 0 0 0 0 0 0 PRESSAVG: 420900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420900 0 0 0 0 0 0 0 0 0 ENERGY: 420900 3935.2485 6597.9215 5415.9658 1238.0581 -46.2538 -1317.8651 0.0000 36634.3482 7182.4885 59639.9117 298.6608 52457.4232 59694.4360 299.8031 PRESSURE: 421000 0 0 0 0 0 0 0 0 0 GPRESSURE: 421000 0 0 0 0 0 0 0 0 0 PRESSAVG: 421000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421000 0 0 0 0 0 0 0 0 0 TIMING: 421000 CPU: 8565, 0.0196373/step Wall: 8602.8, 0.0198546/step, 0.446728 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 421000 3910.4491 6555.3404 5428.0403 1239.2251 -45.9690 -1315.8322 0.0000 36650.6720 7244.7586 59666.6843 301.2501 52421.9257 59720.7715 300.3456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 421000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 421000 WRITING COORDINATES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 421100 0 0 0 0 0 0 0 0 0 GPRESSURE: 421100 0 0 0 0 0 0 0 0 0 PRESSAVG: 421100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421100 0 0 0 0 0 0 0 0 0 ENERGY: 421100 3945.2054 6526.0312 5429.8772 1262.4082 -46.7835 -1336.5581 0.0000 36655.1945 7166.9748 59602.3497 298.0157 52435.3749 59663.5467 299.2617 PRESSURE: 421200 0 0 0 0 0 0 0 0 0 GPRESSURE: 421200 0 0 0 0 0 0 0 0 0 PRESSAVG: 421200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421200 0 0 0 0 0 0 0 0 0 ENERGY: 421200 3877.0246 6673.9272 5412.6398 1210.1367 -44.6262 -1330.1736 0.0000 36643.6103 7237.3136 59679.8525 300.9405 52442.5389 59750.3584 299.2101 PRESSURE: 421300 0 0 0 0 0 0 0 0 0 GPRESSURE: 421300 0 0 0 0 0 0 0 0 0 PRESSAVG: 421300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421300 0 0 0 0 0 0 0 0 0 ENERGY: 421300 3864.8901 6585.6290 5427.8653 1265.9757 -44.6100 -1274.1991 0.0000 36623.7296 7309.4561 59758.7367 303.9403 52449.2807 59820.4664 301.5779 PRESSURE: 421400 0 0 0 0 0 0 0 0 0 GPRESSURE: 421400 0 0 0 0 0 0 0 0 0 PRESSAVG: 421400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421400 0 0 0 0 0 0 0 0 0 ENERGY: 421400 3972.8814 6615.1448 5389.8280 1237.0419 -44.8982 -1338.1402 0.0000 36628.4142 7242.8314 59703.1033 301.1699 52460.2719 59769.3324 302.2495 PRESSURE: 421500 0 0 0 0 0 0 0 0 0 GPRESSURE: 421500 0 0 0 0 0 0 0 0 0 PRESSAVG: 421500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421500 0 0 0 0 0 0 0 0 0 ENERGY: 421500 3952.9853 6631.4293 5425.4028 1187.8515 -44.2437 -1365.7914 0.0000 36646.2359 7185.3960 59619.2657 298.7817 52433.8697 59684.4411 300.4937 PRESSURE: 421600 0 0 0 0 0 0 0 0 0 GPRESSURE: 421600 0 0 0 0 0 0 0 0 0 PRESSAVG: 421600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421600 0 0 0 0 0 0 0 0 0 ENERGY: 421600 3958.8648 6638.6364 5383.2201 1213.3709 -44.2999 -1323.4137 0.0000 36647.9900 7116.9768 59591.3454 295.9367 52474.3686 59657.4225 298.4682 PRESSURE: 421700 0 0 0 0 0 0 0 0 0 GPRESSURE: 421700 0 0 0 0 0 0 0 0 0 PRESSAVG: 421700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421700 0 0 0 0 0 0 0 0 0 ENERGY: 421700 3827.5316 6664.6042 5389.0179 1219.6010 -45.2066 -1309.2686 0.0000 36629.2905 7187.3480 59562.9180 298.8628 52375.5700 59633.9102 299.1887 PRESSURE: 421800 0 0 0 0 0 0 0 0 0 GPRESSURE: 421800 0 0 0 0 0 0 0 0 0 PRESSAVG: 421800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421800 0 0 0 0 0 0 0 0 0 ENERGY: 421800 3894.9846 6636.7888 5428.5664 1208.2323 -43.2153 -1339.0017 0.0000 36634.9379 7178.3639 59599.6570 298.4893 52421.2931 59669.6685 299.8517 PRESSURE: 421900 0 0 0 0 0 0 0 0 0 GPRESSURE: 421900 0 0 0 0 0 0 0 0 0 PRESSAVG: 421900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421900 0 0 0 0 0 0 0 0 0 ENERGY: 421900 3930.1195 6634.0753 5397.2443 1215.4173 -42.4025 -1301.0191 0.0000 36611.5769 7269.1378 59714.1496 302.2638 52445.0117 59778.4420 300.4735 PRESSURE: 422000 0 0 0 0 0 0 0 0 0 GPRESSURE: 422000 0 0 0 0 0 0 0 0 0 PRESSAVG: 422000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422000 0 0 0 0 0 0 0 0 0 TIMING: 422000 CPU: 8584.42, 0.0194161/step Wall: 8622.28, 0.0194833/step, 0.432961 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 422000 3890.9059 6637.5888 5407.2320 1231.6608 -42.9625 -1261.1071 0.0000 36599.2766 7340.9856 59803.5801 305.2514 52462.5946 59873.7415 302.3787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 422000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 422000 WRITING COORDINATES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 422100 0 0 0 0 0 0 0 0 0 GPRESSURE: 422100 0 0 0 0 0 0 0 0 0 PRESSAVG: 422100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422100 0 0 0 0 0 0 0 0 0 ENERGY: 422100 3979.7582 6685.8157 5384.3613 1229.9992 -42.9650 -1335.6499 0.0000 36635.1815 7254.1785 59790.6793 301.6418 52536.5009 59853.8088 303.8788 PRESSURE: 422200 0 0 0 0 0 0 0 0 0 GPRESSURE: 422200 0 0 0 0 0 0 0 0 0 PRESSAVG: 422200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422200 0 0 0 0 0 0 0 0 0 ENERGY: 422200 4008.1061 6577.1604 5420.4100 1220.5572 -42.7392 -1355.1515 0.0000 36632.0603 7320.4328 59780.8360 304.3967 52460.4032 59849.2558 303.1503 PRESSURE: 422300 0 0 0 0 0 0 0 0 0 GPRESSURE: 422300 0 0 0 0 0 0 0 0 0 PRESSAVG: 422300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422300 0 0 0 0 0 0 0 0 0 ENERGY: 422300 4004.4899 6560.9666 5408.1848 1241.6312 -43.0877 -1301.1854 0.0000 36643.3962 7217.9635 59732.3591 300.1359 52514.3956 59794.2726 302.1588 PRESSURE: 422400 0 0 0 0 0 0 0 0 0 GPRESSURE: 422400 0 0 0 0 0 0 0 0 0 PRESSAVG: 422400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422400 0 0 0 0 0 0 0 0 0 ENERGY: 422400 3981.7650 6596.7876 5457.3113 1220.3993 -41.9345 -1308.4986 0.0000 36642.4797 7221.3158 59769.6256 300.2753 52548.3098 59829.9858 301.7077 PRESSURE: 422500 0 0 0 0 0 0 0 0 0 GPRESSURE: 422500 0 0 0 0 0 0 0 0 0 PRESSAVG: 422500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422500 0 0 0 0 0 0 0 0 0 ENERGY: 422500 3929.3822 6595.1858 5488.2006 1259.5988 -43.0472 -1360.7802 0.0000 36634.8208 7213.3716 59716.7323 299.9449 52503.3607 59777.9181 302.2641 PRESSURE: 422600 0 0 0 0 0 0 0 0 0 GPRESSURE: 422600 0 0 0 0 0 0 0 0 0 PRESSAVG: 422600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422600 0 0 0 0 0 0 0 0 0 ENERGY: 422600 3908.3087 6640.9105 5394.1435 1220.8977 -42.2909 -1342.8604 0.0000 36639.0499 7259.6285 59677.7875 301.8684 52418.1589 59741.5633 300.3684 PRESSURE: 422700 0 0 0 0 0 0 0 0 0 GPRESSURE: 422700 0 0 0 0 0 0 0 0 0 PRESSAVG: 422700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422700 0 0 0 0 0 0 0 0 0 ENERGY: 422700 3855.8113 6618.1655 5412.3318 1242.9580 -42.1033 -1299.2987 0.0000 36622.1935 7284.1150 59694.1731 302.8866 52410.0581 59761.6910 302.2128 PRESSURE: 422800 0 0 0 0 0 0 0 0 0 GPRESSURE: 422800 0 0 0 0 0 0 0 0 0 PRESSAVG: 422800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422800 0 0 0 0 0 0 0 0 0 ENERGY: 422800 3878.1965 6667.8192 5445.7209 1220.0842 -43.7146 -1344.4870 0.0000 36644.3975 7090.5120 59558.5287 294.8362 52468.0167 59615.7555 299.0649 PRESSURE: 422900 0 0 0 0 0 0 0 0 0 GPRESSURE: 422900 0 0 0 0 0 0 0 0 0 PRESSAVG: 422900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422900 0 0 0 0 0 0 0 0 0 ENERGY: 422900 4025.5713 6596.1442 5408.5500 1228.1067 -45.2300 -1359.8614 0.0000 36640.2946 7156.3692 59649.9445 297.5747 52493.5754 59713.6493 300.3418 PRESSURE: 423000 0 0 0 0 0 0 0 0 0 GPRESSURE: 423000 0 0 0 0 0 0 0 0 0 PRESSAVG: 423000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423000 0 0 0 0 0 0 0 0 0 TIMING: 423000 CPU: 8603.81, 0.0193923/step Wall: 8641.74, 0.0194609/step, 0.427059 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 423000 3903.9992 6620.7327 5433.4592 1206.6167 -44.9857 -1360.8239 0.0000 36661.0109 7243.5120 59663.5209 301.1982 52420.0090 59732.3457 300.3706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 423000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 423000 WRITING COORDINATES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 423100 0 0 0 0 0 0 0 0 0 GPRESSURE: 423100 0 0 0 0 0 0 0 0 0 PRESSAVG: 423100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423100 0 0 0 0 0 0 0 0 0 ENERGY: 423100 3886.1878 6597.6022 5434.8480 1196.1758 -44.8965 -1333.2566 0.0000 36660.3467 7203.0977 59600.1051 299.5177 52397.0074 59665.9958 299.4835 PRESSURE: 423200 0 0 0 0 0 0 0 0 0 GPRESSURE: 423200 0 0 0 0 0 0 0 0 0 PRESSAVG: 423200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423200 0 0 0 0 0 0 0 0 0 ENERGY: 423200 3932.6094 6656.0232 5383.5034 1214.1361 -43.5980 -1355.6876 0.0000 36661.1997 7135.0539 59583.2402 296.6884 52448.1862 59646.5615 299.2489 PRESSURE: 423300 0 0 0 0 0 0 0 0 0 GPRESSURE: 423300 0 0 0 0 0 0 0 0 0 PRESSAVG: 423300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423300 0 0 0 0 0 0 0 0 0 ENERGY: 423300 3972.1403 6521.9604 5399.4548 1214.2056 -44.6196 -1358.7416 0.0000 36664.5386 7246.2106 59615.1489 301.3104 52368.9383 59673.6347 299.2625 PRESSURE: 423400 0 0 0 0 0 0 0 0 0 GPRESSURE: 423400 0 0 0 0 0 0 0 0 0 PRESSAVG: 423400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423400 0 0 0 0 0 0 0 0 0 ENERGY: 423400 3955.6751 6640.2814 5395.0800 1223.4957 -46.6385 -1415.6625 0.0000 36692.2175 7184.9794 59629.4281 298.7643 52444.4487 59691.6775 300.3806 PRESSURE: 423500 0 0 0 0 0 0 0 0 0 GPRESSURE: 423500 0 0 0 0 0 0 0 0 0 PRESSAVG: 423500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423500 0 0 0 0 0 0 0 0 0 ENERGY: 423500 3877.6636 6534.4000 5377.5938 1264.1178 -43.6746 -1224.9354 0.0000 36612.3889 7218.8099 59616.3640 300.1711 52397.5541 59680.8205 299.9162 PRESSURE: 423600 0 0 0 0 0 0 0 0 0 GPRESSURE: 423600 0 0 0 0 0 0 0 0 0 PRESSAVG: 423600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423600 0 0 0 0 0 0 0 0 0 ENERGY: 423600 3963.2760 6607.3199 5381.8850 1183.5127 -44.8197 -1363.8912 0.0000 36650.0562 7122.5908 59499.9296 296.1701 52377.3388 59562.9059 299.3381 PRESSURE: 423700 0 0 0 0 0 0 0 0 0 GPRESSURE: 423700 0 0 0 0 0 0 0 0 0 PRESSAVG: 423700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423700 0 0 0 0 0 0 0 0 0 ENERGY: 423700 3887.5602 6545.8531 5400.8334 1246.8485 -45.3826 -1374.1906 0.0000 36621.2144 7089.2233 59371.9597 294.7826 52282.7364 59443.3650 295.8674 PRESSURE: 423800 0 0 0 0 0 0 0 0 0 GPRESSURE: 423800 0 0 0 0 0 0 0 0 0 PRESSAVG: 423800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423800 0 0 0 0 0 0 0 0 0 ENERGY: 423800 3782.7127 6440.1481 5428.9164 1266.1342 -43.6896 -1267.8778 0.0000 36629.5947 7229.7509 59465.6896 300.6260 52235.9388 59528.2398 296.8390 PRESSURE: 423900 0 0 0 0 0 0 0 0 0 GPRESSURE: 423900 0 0 0 0 0 0 0 0 0 PRESSAVG: 423900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423900 0 0 0 0 0 0 0 0 0 ENERGY: 423900 3893.1267 6584.6425 5451.1751 1214.6262 -43.6369 -1353.5421 0.0000 36678.0052 7100.5604 59524.9570 295.2541 52424.3966 59592.3411 297.9248 PRESSURE: 424000 0 0 0 0 0 0 0 0 0 GPRESSURE: 424000 0 0 0 0 0 0 0 0 0 PRESSAVG: 424000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424000 0 0 0 0 0 0 0 0 0 TIMING: 424000 CPU: 8623.21, 0.019401/step Wall: 8661.21, 0.0194698/step, 0.421845 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 424000 3915.0529 6656.3189 5373.2805 1227.5627 -45.2614 -1390.7490 0.0000 36683.8185 7175.9156 59595.9387 298.3875 52420.0230 59660.7093 298.5296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 424000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 424000 WRITING COORDINATES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 424100 0 0 0 0 0 0 0 0 0 GPRESSURE: 424100 0 0 0 0 0 0 0 0 0 PRESSAVG: 424100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424100 0 0 0 0 0 0 0 0 0 ENERGY: 424100 3939.4930 6504.8611 5408.0391 1223.4705 -44.2464 -1315.1263 0.0000 36646.2522 7234.7153 59597.4586 300.8325 52362.7432 59659.8988 299.9284 PRESSURE: 424200 0 0 0 0 0 0 0 0 0 GPRESSURE: 424200 0 0 0 0 0 0 0 0 0 PRESSAVG: 424200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424200 0 0 0 0 0 0 0 0 0 ENERGY: 424200 3865.5817 6587.3976 5441.4008 1260.4521 -43.2603 -1305.8217 0.0000 36647.1258 7173.5251 59626.4010 298.2881 52452.8759 59686.0147 300.4946 LDB: ============= START OF LOAD BALANCING ============== 8667.2 LDB: ============== END OF LOAD BALANCING =============== 8667.21 LDB: =============== DONE WITH MIGRATION ================ 8667.21 PRESSURE: 424300 0 0 0 0 0 0 0 0 0 GPRESSURE: 424300 0 0 0 0 0 0 0 0 0 PRESSAVG: 424300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424300 0 0 0 0 0 0 0 0 0 ENERGY: 424300 3944.7623 6638.0417 5383.0116 1202.1603 -43.6689 -1381.1715 0.0000 36624.9130 7221.1647 59589.2132 300.2690 52368.0486 59652.4674 299.4441 LDB: ============= START OF LOAD BALANCING ============== 8669.17 LDB: ============== END OF LOAD BALANCING =============== 8669.17 LDB: =============== DONE WITH MIGRATION ================ 8669.17 PRESSURE: 424400 0 0 0 0 0 0 0 0 0 GPRESSURE: 424400 0 0 0 0 0 0 0 0 0 PRESSAVG: 424400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424400 0 0 0 0 0 0 0 0 0 ENERGY: 424400 3940.6434 6570.3405 5412.2081 1242.3694 -43.6806 -1371.2615 0.0000 36639.2735 7180.6547 59570.5475 298.5845 52389.8928 59634.8436 299.6792 PRESSURE: 424500 0 0 0 0 0 0 0 0 0 GPRESSURE: 424500 0 0 0 0 0 0 0 0 0 PRESSAVG: 424500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424500 0 0 0 0 0 0 0 0 0 ENERGY: 424500 3883.4557 6545.1696 5380.7999 1245.3993 -42.9411 -1309.0814 0.0000 36628.5768 7259.5510 59590.9296 301.8652 52331.3787 59655.6695 298.9742 PRESSURE: 424600 0 0 0 0 0 0 0 0 0 GPRESSURE: 424600 0 0 0 0 0 0 0 0 0 PRESSAVG: 424600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424600 0 0 0 0 0 0 0 0 0 ENERGY: 424600 3897.2076 6625.2737 5437.6008 1225.6198 -42.9981 -1391.7078 0.0000 36617.7780 7211.7858 59580.5599 299.8790 52368.7741 59646.7549 299.3653 PRESSURE: 424700 0 0 0 0 0 0 0 0 0 GPRESSURE: 424700 0 0 0 0 0 0 0 0 0 PRESSAVG: 424700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424700 0 0 0 0 0 0 0 0 0 ENERGY: 424700 3803.1121 6566.7761 5479.4452 1212.1402 -45.0062 -1291.4741 0.0000 36616.5027 7207.6168 59549.1126 299.7056 52341.4958 59616.9260 298.7454 PRESSURE: 424800 0 0 0 0 0 0 0 0 0 GPRESSURE: 424800 0 0 0 0 0 0 0 0 0 PRESSAVG: 424800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424800 0 0 0 0 0 0 0 0 0 ENERGY: 424800 3868.2080 6567.9908 5404.2933 1233.7091 -46.1932 -1340.5009 0.0000 36647.5585 7231.5304 59566.5958 300.7000 52335.0655 59631.4403 298.4860 PRESSURE: 424900 0 0 0 0 0 0 0 0 0 GPRESSURE: 424900 0 0 0 0 0 0 0 0 0 PRESSAVG: 424900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424900 0 0 0 0 0 0 0 0 0 ENERGY: 424900 3975.5827 6593.2992 5439.2701 1203.6843 -43.1851 -1390.9025 0.0000 36643.4868 7213.3180 59634.5533 299.9427 52421.2354 59702.6053 299.1756 PRESSURE: 425000 0 0 0 0 0 0 0 0 0 GPRESSURE: 425000 0 0 0 0 0 0 0 0 0 PRESSAVG: 425000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425000 0 0 0 0 0 0 0 0 0 TIMING: 425000 CPU: 8642.64, 0.0194281/step Wall: 8680.76, 0.0195455/step, 0.418057 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 425000 3836.0555 6669.5612 5443.9034 1251.3374 -44.4289 -1338.3395 0.0000 36641.0117 7162.3489 59621.4496 297.8233 52459.1008 59682.2402 299.7958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425100 0 0 0 0 0 0 0 0 0 GPRESSURE: 425100 0 0 0 0 0 0 0 0 0 PRESSAVG: 425100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425100 0 0 0 0 0 0 0 0 0 ENERGY: 425100 3820.0106 6561.0612 5431.1177 1225.4765 -44.8843 -1282.8818 0.0000 36610.9633 7260.8924 59581.7556 301.9209 52320.8632 59646.3176 299.0214 PRESSURE: 425200 0 0 0 0 0 0 0 0 0 GPRESSURE: 425200 0 0 0 0 0 0 0 0 0 PRESSAVG: 425200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425200 0 0 0 0 0 0 0 0 0 ENERGY: 425200 3942.8287 6627.8703 5441.9581 1219.9994 -47.6373 -1378.1317 0.0000 36611.9424 7205.0706 59623.9005 299.5998 52418.8299 59688.1546 298.9535 PRESSURE: 425300 0 0 0 0 0 0 0 0 0 GPRESSURE: 425300 0 0 0 0 0 0 0 0 0 PRESSAVG: 425300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425300 0 0 0 0 0 0 0 0 0 ENERGY: 425300 3965.8284 6607.2950 5360.1811 1229.5952 -44.6696 -1335.2379 0.0000 36615.0017 7200.3165 59598.3104 299.4021 52397.9939 59661.1407 299.2629 PRESSURE: 425400 0 0 0 0 0 0 0 0 0 GPRESSURE: 425400 0 0 0 0 0 0 0 0 0 PRESSAVG: 425400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425400 0 0 0 0 0 0 0 0 0 ENERGY: 425400 3911.4484 6727.7784 5447.2922 1223.0392 -46.0271 -1287.1835 0.0000 36600.8732 7041.4101 59618.6308 292.7945 52577.2208 59681.3946 299.7196 PRESSURE: 425500 0 0 0 0 0 0 0 0 0 GPRESSURE: 425500 0 0 0 0 0 0 0 0 0 PRESSAVG: 425500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425500 0 0 0 0 0 0 0 0 0 ENERGY: 425500 3906.6169 6627.5831 5380.1561 1230.1294 -44.9273 -1319.6698 0.0000 36610.5476 7197.1097 59587.5455 299.2687 52390.4358 59647.5121 298.7292 PRESSURE: 425600 0 0 0 0 0 0 0 0 0 GPRESSURE: 425600 0 0 0 0 0 0 0 0 0 PRESSAVG: 425600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425600 0 0 0 0 0 0 0 0 0 ENERGY: 425600 3820.7021 6654.4160 5378.6399 1236.7580 -44.4924 -1305.2670 0.0000 36622.6466 7221.2631 59584.6663 300.2731 52363.4032 59646.1090 297.9016 PRESSURE: 425700 0 0 0 0 0 0 0 0 0 GPRESSURE: 425700 0 0 0 0 0 0 0 0 0 PRESSAVG: 425700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425700 0 0 0 0 0 0 0 0 0 ENERGY: 425700 3941.2006 6564.5495 5385.9067 1229.8455 -46.0401 -1300.7529 0.0000 36610.2965 7136.7346 59521.7404 296.7582 52385.0058 59585.7619 298.2514 PRESSURE: 425800 0 0 0 0 0 0 0 0 0 GPRESSURE: 425800 0 0 0 0 0 0 0 0 0 PRESSAVG: 425800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425800 0 0 0 0 0 0 0 0 0 ENERGY: 425800 3921.8750 6698.6480 5420.1277 1211.6797 -44.0194 -1333.8136 0.0000 36589.1462 7099.1638 59562.8074 295.1960 52463.6437 59630.9719 298.3405 PRESSURE: 425900 0 0 0 0 0 0 0 0 0 GPRESSURE: 425900 0 0 0 0 0 0 0 0 0 PRESSAVG: 425900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425900 0 0 0 0 0 0 0 0 0 ENERGY: 425900 3828.0866 6630.3759 5399.1621 1231.0890 -45.1665 -1321.6741 0.0000 36597.0110 7207.2543 59526.1383 299.6906 52318.8840 59591.4614 298.9902 PRESSURE: 426000 0 0 0 0 0 0 0 0 0 GPRESSURE: 426000 0 0 0 0 0 0 0 0 0 PRESSAVG: 426000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426000 0 0 0 0 0 0 0 0 0 TIMING: 426000 CPU: 8662.04, 0.0194/step Wall: 8700.23, 0.019475/step, 0.411139 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 426000 3895.3366 6574.7128 5385.6460 1232.2624 -46.7508 -1284.0405 0.0000 36636.2468 7092.6688 59486.0822 294.9259 52393.4134 59544.9694 297.3247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 426000 WRITING COORDINATES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426100 0 0 0 0 0 0 0 0 0 GPRESSURE: 426100 0 0 0 0 0 0 0 0 0 PRESSAVG: 426100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426100 0 0 0 0 0 0 0 0 0 ENERGY: 426100 3921.3340 6500.4964 5435.9091 1233.8928 -47.4157 -1293.1611 0.0000 36650.3758 7086.0309 59487.4622 294.6499 52401.4314 59548.3042 296.4795 PRESSURE: 426200 0 0 0 0 0 0 0 0 0 GPRESSURE: 426200 0 0 0 0 0 0 0 0 0 PRESSAVG: 426200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426200 0 0 0 0 0 0 0 0 0 ENERGY: 426200 3841.0055 6678.0203 5412.1047 1224.0053 -47.1910 -1404.0454 0.0000 36666.9218 7223.6205 59594.4418 300.3711 52370.8213 59657.3239 297.4680 PRESSURE: 426300 0 0 0 0 0 0 0 0 0 GPRESSURE: 426300 0 0 0 0 0 0 0 0 0 PRESSAVG: 426300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426300 0 0 0 0 0 0 0 0 0 ENERGY: 426300 3846.6470 6519.4871 5488.5706 1267.5138 -46.9862 -1388.2626 0.0000 36671.0621 7130.8546 59488.8865 296.5137 52358.0319 59551.3757 296.4296 PRESSURE: 426400 0 0 0 0 0 0 0 0 0 GPRESSURE: 426400 0 0 0 0 0 0 0 0 0 PRESSAVG: 426400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426400 0 0 0 0 0 0 0 0 0 ENERGY: 426400 3920.3618 6491.9198 5401.8109 1220.8056 -46.3605 -1350.4951 0.0000 36688.1188 7170.1116 59496.2730 298.1461 52326.1614 59566.4426 296.0178 PRESSURE: 426500 0 0 0 0 0 0 0 0 0 GPRESSURE: 426500 0 0 0 0 0 0 0 0 0 PRESSAVG: 426500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426500 0 0 0 0 0 0 0 0 0 ENERGY: 426500 3852.7377 6481.7546 5394.1268 1179.4804 -47.1346 -1284.7791 0.0000 36657.5498 7229.8923 59463.6279 300.6319 52233.7356 59522.6493 297.1466 PRESSURE: 426600 0 0 0 0 0 0 0 0 0 GPRESSURE: 426600 0 0 0 0 0 0 0 0 0 PRESSAVG: 426600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426600 0 0 0 0 0 0 0 0 0 ENERGY: 426600 3860.5003 6615.3187 5426.3309 1231.7548 -45.7822 -1402.6894 0.0000 36658.2629 7161.9699 59505.6660 297.8076 52343.6961 59573.7995 295.5287 PRESSURE: 426700 0 0 0 0 0 0 0 0 0 GPRESSURE: 426700 0 0 0 0 0 0 0 0 0 PRESSAVG: 426700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426700 0 0 0 0 0 0 0 0 0 ENERGY: 426700 3896.8905 6576.8563 5449.9113 1185.3471 -42.8111 -1362.4913 0.0000 36658.7374 7268.8954 59631.3355 302.2537 52362.4401 59695.1619 297.8712 PRESSURE: 426800 0 0 0 0 0 0 0 0 0 GPRESSURE: 426800 0 0 0 0 0 0 0 0 0 PRESSAVG: 426800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426800 0 0 0 0 0 0 0 0 0 ENERGY: 426800 3873.4530 6577.4500 5468.6918 1218.9560 -44.9769 -1292.6147 0.0000 36640.4069 7104.3605 59545.7266 295.4121 52441.3661 59602.3464 299.1052 PRESSURE: 426900 0 0 0 0 0 0 0 0 0 GPRESSURE: 426900 0 0 0 0 0 0 0 0 0 PRESSAVG: 426900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426900 0 0 0 0 0 0 0 0 0 ENERGY: 426900 3926.5848 6542.0334 5422.8285 1232.2978 -46.0193 -1376.6131 0.0000 36637.6140 7206.1256 59544.8516 299.6436 52338.7260 59610.2203 297.7305 PRESSURE: 427000 0 0 0 0 0 0 0 0 0 GPRESSURE: 427000 0 0 0 0 0 0 0 0 0 PRESSAVG: 427000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427000 0 0 0 0 0 0 0 0 0 TIMING: 427000 CPU: 8681.42, 0.0193773/step Wall: 8719.68, 0.0194467/step, 0.40514 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 427000 3879.8966 6620.3216 5427.1484 1221.2566 -44.0151 -1293.8062 0.0000 36613.1665 7113.6886 59537.6571 295.7999 52423.9685 59602.1179 298.1202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 427000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 427000 WRITING COORDINATES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 427100 0 0 0 0 0 0 0 0 0 GPRESSURE: 427100 0 0 0 0 0 0 0 0 0 PRESSAVG: 427100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427100 0 0 0 0 0 0 0 0 0 ENERGY: 427100 3790.1890 6689.5776 5369.4574 1220.7242 -43.2702 -1272.9573 0.0000 36600.0394 7147.9345 59501.6947 297.2240 52353.7602 59560.2776 298.2843 PRESSURE: 427200 0 0 0 0 0 0 0 0 0 GPRESSURE: 427200 0 0 0 0 0 0 0 0 0 PRESSAVG: 427200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427200 0 0 0 0 0 0 0 0 0 ENERGY: 427200 3839.5079 6543.1269 5412.3983 1249.0279 -44.7756 -1248.0886 0.0000 36600.4309 7236.7385 59588.3664 300.9166 52351.6279 59646.8870 298.1035 PRESSURE: 427300 0 0 0 0 0 0 0 0 0 GPRESSURE: 427300 0 0 0 0 0 0 0 0 0 PRESSAVG: 427300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427300 0 0 0 0 0 0 0 0 0 ENERGY: 427300 3919.8698 6606.7560 5404.2603 1192.8250 -46.6995 -1302.5940 0.0000 36623.6009 7168.8955 59566.9141 298.0955 52398.0186 59631.4304 299.6437 PRESSURE: 427400 0 0 0 0 0 0 0 0 0 GPRESSURE: 427400 0 0 0 0 0 0 0 0 0 PRESSAVG: 427400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427400 0 0 0 0 0 0 0 0 0 ENERGY: 427400 3736.0627 6717.4128 5372.9452 1252.7573 -46.5971 -1285.0228 0.0000 36620.1368 7211.7730 59579.4679 299.8785 52367.6949 59640.7327 299.7560 PRESSURE: 427500 0 0 0 0 0 0 0 0 0 GPRESSURE: 427500 0 0 0 0 0 0 0 0 0 PRESSAVG: 427500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427500 0 0 0 0 0 0 0 0 0 ENERGY: 427500 3822.0439 6648.7215 5439.3992 1214.1734 -45.3103 -1263.2543 0.0000 36602.5314 7233.8556 59652.1603 300.7967 52418.3048 59713.0851 299.1396 PRESSURE: 427600 0 0 0 0 0 0 0 0 0 GPRESSURE: 427600 0 0 0 0 0 0 0 0 0 PRESSAVG: 427600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427600 0 0 0 0 0 0 0 0 0 ENERGY: 427600 3931.9469 6494.7922 5436.2894 1277.1144 -47.1543 -1344.7727 0.0000 36633.1607 7236.8711 59618.2478 300.9221 52381.3767 59681.7166 300.0739 PRESSURE: 427700 0 0 0 0 0 0 0 0 0 GPRESSURE: 427700 0 0 0 0 0 0 0 0 0 PRESSAVG: 427700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427700 0 0 0 0 0 0 0 0 0 ENERGY: 427700 3831.8642 6635.3872 5429.0860 1233.8983 -44.9869 -1346.6375 0.0000 36669.1575 7212.6576 59620.4264 299.9153 52407.7688 59685.0355 299.2500 PRESSURE: 427800 0 0 0 0 0 0 0 0 0 GPRESSURE: 427800 0 0 0 0 0 0 0 0 0 PRESSAVG: 427800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427800 0 0 0 0 0 0 0 0 0 ENERGY: 427800 3853.0707 6742.4220 5379.7720 1199.7196 -46.2055 -1389.4660 0.0000 36681.3404 7149.4782 59570.1314 297.2881 52420.6532 59639.7840 298.5267 PRESSURE: 427900 0 0 0 0 0 0 0 0 0 GPRESSURE: 427900 0 0 0 0 0 0 0 0 0 PRESSAVG: 427900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427900 0 0 0 0 0 0 0 0 0 ENERGY: 427900 3854.9701 6634.1126 5368.3967 1192.4000 -48.0898 -1211.6697 0.0000 36661.6947 7181.5957 59633.4103 298.6236 52451.8146 59690.0393 299.4866 PRESSURE: 428000 0 0 0 0 0 0 0 0 0 GPRESSURE: 428000 0 0 0 0 0 0 0 0 0 PRESSAVG: 428000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428000 0 0 0 0 0 0 0 0 0 TIMING: 428000 CPU: 8700.83, 0.0194138/step Wall: 8739.24, 0.0195562/step, 0.40199 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 428000 3825.9833 6539.3135 5404.6032 1243.5027 -45.7026 -1319.3764 0.0000 36631.5553 7235.4176 59515.2966 300.8617 52279.8790 59582.7931 299.3274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 428000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 428000 WRITING COORDINATES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 428100 0 0 0 0 0 0 0 0 0 GPRESSURE: 428100 0 0 0 0 0 0 0 0 0 PRESSAVG: 428100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428100 0 0 0 0 0 0 0 0 0 ENERGY: 428100 3956.3592 6654.4450 5426.2159 1216.7344 -46.3314 -1324.9577 0.0000 36640.2655 7067.0056 59589.7365 293.8588 52522.7309 59646.9779 298.2735 PRESSURE: 428200 0 0 0 0 0 0 0 0 0 GPRESSURE: 428200 0 0 0 0 0 0 0 0 0 PRESSAVG: 428200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428200 0 0 0 0 0 0 0 0 0 ENERGY: 428200 3917.6017 6563.7761 5449.2815 1287.8649 -46.6922 -1346.6494 0.0000 36638.6704 7147.2137 59611.0667 297.1940 52463.8530 59670.3373 298.1975 LDB: ============= START OF LOAD BALANCING ============== 8745.21 LDB: ============== END OF LOAD BALANCING =============== 8745.22 LDB: =============== DONE WITH MIGRATION ================ 8745.22 PRESSURE: 428300 0 0 0 0 0 0 0 0 0 GPRESSURE: 428300 0 0 0 0 0 0 0 0 0 PRESSAVG: 428300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428300 0 0 0 0 0 0 0 0 0 ENERGY: 428300 3915.6847 6564.1005 5470.0316 1218.5497 -47.0907 -1343.5399 0.0000 36647.9364 7179.7752 59605.4475 298.5479 52425.6723 59671.2216 300.1189 LDB: ============= START OF LOAD BALANCING ============== 8747.2 LDB: ============== END OF LOAD BALANCING =============== 8747.2 LDB: =============== DONE WITH MIGRATION ================ 8747.21 PRESSURE: 428400 0 0 0 0 0 0 0 0 0 GPRESSURE: 428400 0 0 0 0 0 0 0 0 0 PRESSAVG: 428400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428400 0 0 0 0 0 0 0 0 0 ENERGY: 428400 3922.2492 6639.7499 5409.6947 1233.5056 -45.9355 -1354.3809 0.0000 36616.1009 7251.3741 59672.3580 301.5252 52420.9839 59734.9864 300.8526 PRESSURE: 428500 0 0 0 0 0 0 0 0 0 GPRESSURE: 428500 0 0 0 0 0 0 0 0 0 PRESSAVG: 428500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428500 0 0 0 0 0 0 0 0 0 ENERGY: 428500 3900.8888 6643.0444 5435.2017 1196.3726 -45.2967 -1288.0651 0.0000 36595.0982 7221.0359 59658.2797 300.2636 52437.2438 59711.6009 300.7624 PRESSURE: 428600 0 0 0 0 0 0 0 0 0 GPRESSURE: 428600 0 0 0 0 0 0 0 0 0 PRESSAVG: 428600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428600 0 0 0 0 0 0 0 0 0 ENERGY: 428600 3918.4773 6619.3878 5437.3001 1204.3182 -44.3014 -1336.5537 0.0000 36606.8444 7232.1592 59637.6319 300.7262 52405.4728 59699.8307 301.0225 PRESSURE: 428700 0 0 0 0 0 0 0 0 0 GPRESSURE: 428700 0 0 0 0 0 0 0 0 0 PRESSAVG: 428700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428700 0 0 0 0 0 0 0 0 0 ENERGY: 428700 3903.0768 6563.0752 5413.0647 1226.4082 -46.5444 -1322.3912 0.0000 36616.3531 7258.5031 59611.5456 301.8216 52353.0425 59678.1646 299.7858 PRESSURE: 428800 0 0 0 0 0 0 0 0 0 GPRESSURE: 428800 0 0 0 0 0 0 0 0 0 PRESSAVG: 428800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428800 0 0 0 0 0 0 0 0 0 ENERGY: 428800 3875.0984 6630.2273 5417.9003 1202.2270 -45.4066 -1234.8826 0.0000 36609.1670 7189.5416 59643.8723 298.9540 52454.3307 59700.6187 300.3632 PRESSURE: 428900 0 0 0 0 0 0 0 0 0 GPRESSURE: 428900 0 0 0 0 0 0 0 0 0 PRESSAVG: 428900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428900 0 0 0 0 0 0 0 0 0 ENERGY: 428900 3957.3237 6545.7481 5439.6761 1223.5660 -45.2823 -1343.3978 0.0000 36627.4071 7236.9838 59642.0246 300.9268 52405.0408 59701.5980 300.5298 PRESSURE: 429000 0 0 0 0 0 0 0 0 0 GPRESSURE: 429000 0 0 0 0 0 0 0 0 0 PRESSAVG: 429000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429000 0 0 0 0 0 0 0 0 0 TIMING: 429000 CPU: 8720.27, 0.0194342/step Wall: 8758.83, 0.0195943/step, 0.397329 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 429000 3990.1879 6640.4093 5363.7973 1238.2434 -46.7079 -1384.1460 0.0000 36634.8690 7209.2221 59645.8751 299.7724 52436.6530 59711.7041 300.8679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 429000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 429000 WRITING COORDINATES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 429100 0 0 0 0 0 0 0 0 0 GPRESSURE: 429100 0 0 0 0 0 0 0 0 0 PRESSAVG: 429100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429100 0 0 0 0 0 0 0 0 0 ENERGY: 429100 3888.7082 6656.8245 5361.9071 1260.3995 -46.1238 -1330.7978 0.0000 36654.8428 7167.4791 59613.2397 298.0367 52445.7606 59680.2846 299.7091 PRESSURE: 429200 0 0 0 0 0 0 0 0 0 GPRESSURE: 429200 0 0 0 0 0 0 0 0 0 PRESSAVG: 429200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429200 0 0 0 0 0 0 0 0 0 ENERGY: 429200 3911.3354 6665.4774 5427.8978 1226.3369 -47.9928 -1349.4370 0.0000 36634.1425 7209.4677 59677.2281 299.7826 52467.7604 59742.0097 299.9442 PRESSURE: 429300 0 0 0 0 0 0 0 0 0 GPRESSURE: 429300 0 0 0 0 0 0 0 0 0 PRESSAVG: 429300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429300 0 0 0 0 0 0 0 0 0 ENERGY: 429300 3906.3918 6594.2232 5432.1192 1254.9327 -46.1358 -1364.9875 0.0000 36624.3468 7205.7208 59606.6111 299.6268 52400.8903 59672.3899 299.8941 PRESSURE: 429400 0 0 0 0 0 0 0 0 0 GPRESSURE: 429400 0 0 0 0 0 0 0 0 0 PRESSAVG: 429400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429400 0 0 0 0 0 0 0 0 0 ENERGY: 429400 3911.0654 6661.2181 5493.1478 1224.4430 -46.0584 -1323.3446 0.0000 36633.2787 7051.3663 59605.1163 293.2085 52553.7500 59664.0309 298.9980 PRESSURE: 429500 0 0 0 0 0 0 0 0 0 GPRESSURE: 429500 0 0 0 0 0 0 0 0 0 PRESSAVG: 429500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429500 0 0 0 0 0 0 0 0 0 ENERGY: 429500 3918.9220 6694.7223 5428.3185 1193.6358 -45.8315 -1276.3544 0.0000 36609.0345 7157.7878 59680.2351 297.6337 52522.4473 59737.2950 299.5316 PRESSURE: 429600 0 0 0 0 0 0 0 0 0 GPRESSURE: 429600 0 0 0 0 0 0 0 0 0 PRESSAVG: 429600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429600 0 0 0 0 0 0 0 0 0 ENERGY: 429600 3939.8101 6668.7550 5409.9625 1207.3986 -45.2924 -1293.1787 0.0000 36594.1669 7210.3807 59692.0026 299.8206 52481.6219 59758.6808 301.0383 PRESSURE: 429700 0 0 0 0 0 0 0 0 0 GPRESSURE: 429700 0 0 0 0 0 0 0 0 0 PRESSAVG: 429700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429700 0 0 0 0 0 0 0 0 0 ENERGY: 429700 3889.8355 6678.5888 5389.0767 1228.9038 -47.2741 -1284.5071 0.0000 36622.2584 7281.8458 59758.7276 302.7922 52476.8819 59823.9176 302.3693 PRESSURE: 429800 0 0 0 0 0 0 0 0 0 GPRESSURE: 429800 0 0 0 0 0 0 0 0 0 PRESSAVG: 429800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429800 0 0 0 0 0 0 0 0 0 ENERGY: 429800 3975.3904 6569.1946 5371.3252 1230.4637 -47.6654 -1332.4537 0.0000 36630.5221 7299.4220 59696.1989 303.5231 52396.7769 59759.2248 302.8472 PRESSURE: 429900 0 0 0 0 0 0 0 0 0 GPRESSURE: 429900 0 0 0 0 0 0 0 0 0 PRESSAVG: 429900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429900 0 0 0 0 0 0 0 0 0 ENERGY: 429900 3988.4450 6685.8437 5390.8074 1238.1202 -45.5925 -1428.6830 0.0000 36668.0543 7260.0143 59757.0094 301.8844 52496.9950 59820.6333 301.3655 PRESSURE: 430000 0 0 0 0 0 0 0 0 0 GPRESSURE: 430000 0 0 0 0 0 0 0 0 0 PRESSAVG: 430000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430000 0 0 0 0 0 0 0 0 0 TIMING: 430000 CPU: 8739.67, 0.0193977/step Wall: 8778.3, 0.0194664/step, 0.389329 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430000 3829.3965 6699.8059 5400.0195 1203.2710 -45.8079 -1303.7121 0.0000 36652.1708 7391.1789 59826.3226 307.3385 52435.1437 59897.6713 304.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 430100 0 0 0 0 0 0 0 0 0 GPRESSURE: 430100 0 0 0 0 0 0 0 0 0 PRESSAVG: 430100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430100 0 0 0 0 0 0 0 0 0 ENERGY: 430100 3945.5921 6672.2552 5472.5206 1197.6860 -45.2954 -1304.6197 0.0000 36652.9528 7271.2325 59862.3242 302.3509 52591.0917 59930.0495 304.4933 PRESSURE: 430200 0 0 0 0 0 0 0 0 0 GPRESSURE: 430200 0 0 0 0 0 0 0 0 0 PRESSAVG: 430200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430200 0 0 0 0 0 0 0 0 0 ENERGY: 430200 3919.9121 6622.3681 5438.9187 1271.6555 -45.2471 -1408.2225 0.0000 36654.7500 7324.5114 59778.6461 304.5663 52454.1347 59846.3424 303.1162 PRESSURE: 430300 0 0 0 0 0 0 0 0 0 GPRESSURE: 430300 0 0 0 0 0 0 0 0 0 PRESSAVG: 430300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430300 0 0 0 0 0 0 0 0 0 ENERGY: 430300 3907.1245 6677.0638 5388.8395 1229.1163 -46.8580 -1338.4455 0.0000 36647.0315 7308.8065 59772.6784 303.9133 52463.8719 59834.3268 301.7381 PRESSURE: 430400 0 0 0 0 0 0 0 0 0 GPRESSURE: 430400 0 0 0 0 0 0 0 0 0 PRESSAVG: 430400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430400 0 0 0 0 0 0 0 0 0 ENERGY: 430400 3980.2365 6768.4857 5398.8722 1227.9779 -46.4385 -1347.4386 0.0000 36629.4335 7186.2218 59797.3505 298.8160 52611.1288 59859.3418 303.2041 PRESSURE: 430500 0 0 0 0 0 0 0 0 0 GPRESSURE: 430500 0 0 0 0 0 0 0 0 0 PRESSAVG: 430500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430500 0 0 0 0 0 0 0 0 0 ENERGY: 430500 3944.4783 6657.8011 5388.6763 1185.3420 -44.3990 -1318.6143 0.0000 36635.4173 7232.9460 59681.6475 300.7589 52448.7016 59746.1425 302.6039 PRESSURE: 430600 0 0 0 0 0 0 0 0 0 GPRESSURE: 430600 0 0 0 0 0 0 0 0 0 PRESSAVG: 430600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430600 0 0 0 0 0 0 0 0 0 ENERGY: 430600 3926.9222 6722.5419 5449.7220 1185.1446 -46.5677 -1325.0430 0.0000 36616.2369 7176.6096 59705.5665 298.4163 52528.9569 59767.9525 301.2700 PRESSURE: 430700 0 0 0 0 0 0 0 0 0 GPRESSURE: 430700 0 0 0 0 0 0 0 0 0 PRESSAVG: 430700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430700 0 0 0 0 0 0 0 0 0 ENERGY: 430700 4001.5850 6669.2011 5440.7168 1200.9722 -46.3977 -1313.8099 0.0000 36609.7864 7128.5214 59690.5753 296.4167 52562.0540 59750.1516 301.0500 PRESSURE: 430800 0 0 0 0 0 0 0 0 0 GPRESSURE: 430800 0 0 0 0 0 0 0 0 0 PRESSAVG: 430800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430800 0 0 0 0 0 0 0 0 0 ENERGY: 430800 3931.5164 6648.0797 5364.5520 1190.5237 -46.4445 -1302.1004 0.0000 36631.5025 7238.4122 59656.0416 300.9862 52417.6293 59719.5495 301.0103 PRESSURE: 430900 0 0 0 0 0 0 0 0 0 GPRESSURE: 430900 0 0 0 0 0 0 0 0 0 PRESSAVG: 430900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430900 0 0 0 0 0 0 0 0 0 ENERGY: 430900 3928.3505 6629.8686 5403.0987 1230.8652 -48.1376 -1266.1334 0.0000 36648.5711 7230.5781 59757.0614 300.6604 52526.4833 59817.9337 300.8354 PRESSURE: 431000 0 0 0 0 0 0 0 0 0 GPRESSURE: 431000 0 0 0 0 0 0 0 0 0 PRESSAVG: 431000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431000 0 0 0 0 0 0 0 0 0 TIMING: 431000 CPU: 8759.07, 0.0194012/step Wall: 8797.76, 0.0194671/step, 0.383935 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 431000 3915.9418 6531.1977 5415.5699 1235.1496 -45.8659 -1323.7352 0.0000 36664.6244 7253.5867 59646.4689 301.6172 52392.8822 59709.0679 301.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 431000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 431000 WRITING COORDINATES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431100 0 0 0 0 0 0 0 0 0 GPRESSURE: 431100 0 0 0 0 0 0 0 0 0 PRESSAVG: 431100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431100 0 0 0 0 0 0 0 0 0 ENERGY: 431100 3902.7147 6560.5693 5398.0958 1211.5850 -45.3441 -1312.7516 0.0000 36643.8530 7249.3123 59608.0343 301.4394 52358.7221 59675.9598 300.0431 PRESSURE: 431200 0 0 0 0 0 0 0 0 0 GPRESSURE: 431200 0 0 0 0 0 0 0 0 0 PRESSAVG: 431200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431200 0 0 0 0 0 0 0 0 0 ENERGY: 431200 3934.8735 6645.9883 5451.4492 1223.5251 -47.1119 -1374.9447 0.0000 36656.2938 7132.4352 59622.5085 296.5795 52490.0733 59682.1745 300.2086 PRESSURE: 431300 0 0 0 0 0 0 0 0 0 GPRESSURE: 431300 0 0 0 0 0 0 0 0 0 PRESSAVG: 431300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431300 0 0 0 0 0 0 0 0 0 ENERGY: 431300 3941.8403 6626.8105 5416.3864 1217.9398 -45.7183 -1283.5842 0.0000 36635.5913 7218.7146 59727.9803 300.1671 52509.2656 59794.0988 300.4149 PRESSURE: 431400 0 0 0 0 0 0 0 0 0 GPRESSURE: 431400 0 0 0 0 0 0 0 0 0 PRESSAVG: 431400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431400 0 0 0 0 0 0 0 0 0 ENERGY: 431400 3889.8928 6591.5540 5430.4735 1218.8484 -45.2898 -1375.5241 0.0000 36651.4417 7287.2066 59648.6031 303.0151 52361.3965 59716.3831 301.1197 PRESSURE: 431500 0 0 0 0 0 0 0 0 0 GPRESSURE: 431500 0 0 0 0 0 0 0 0 0 PRESSAVG: 431500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431500 0 0 0 0 0 0 0 0 0 ENERGY: 431500 3895.5080 6661.6049 5400.2417 1207.3597 -44.5519 -1308.7161 0.0000 36625.9087 7215.1367 59652.4918 300.0183 52437.3551 59711.2862 299.7213 PRESSURE: 431600 0 0 0 0 0 0 0 0 0 GPRESSURE: 431600 0 0 0 0 0 0 0 0 0 PRESSAVG: 431600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431600 0 0 0 0 0 0 0 0 0 ENERGY: 431600 3865.5716 6614.3805 5493.2585 1222.4135 -45.6895 -1310.3619 0.0000 36624.4777 7159.5289 59623.5794 297.7061 52464.0505 59681.9139 300.4223 PRESSURE: 431700 0 0 0 0 0 0 0 0 0 GPRESSURE: 431700 0 0 0 0 0 0 0 0 0 PRESSAVG: 431700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431700 0 0 0 0 0 0 0 0 0 ENERGY: 431700 3886.0706 6655.9939 5401.7303 1229.7111 -47.4482 -1350.0037 0.0000 36642.0597 7210.3339 59628.4476 299.8186 52418.1136 59695.8023 300.2138 PRESSURE: 431800 0 0 0 0 0 0 0 0 0 GPRESSURE: 431800 0 0 0 0 0 0 0 0 0 PRESSAVG: 431800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431800 0 0 0 0 0 0 0 0 0 ENERGY: 431800 3871.3220 6565.0442 5407.3953 1234.5771 -45.7712 -1333.5315 0.0000 36644.0796 7221.4052 59564.5206 300.2790 52343.1154 59626.8920 297.9673 PRESSURE: 431900 0 0 0 0 0 0 0 0 0 GPRESSURE: 431900 0 0 0 0 0 0 0 0 0 PRESSAVG: 431900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431900 0 0 0 0 0 0 0 0 0 ENERGY: 431900 3833.7504 6602.1241 5444.8884 1179.6681 -45.0372 -1330.1077 0.0000 36656.3546 7253.8728 59595.5135 301.6291 52341.6407 59658.8626 299.1356 PRESSURE: 432000 0 0 0 0 0 0 0 0 0 GPRESSURE: 432000 0 0 0 0 0 0 0 0 0 PRESSAVG: 432000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432000 0 0 0 0 0 0 0 0 0 TIMING: 432000 CPU: 8778.48, 0.019416/step Wall: 8817.29, 0.0195267/step, 0.379686 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 432000 3866.8899 6537.4545 5400.2548 1210.4848 -49.0025 -1371.0888 0.0000 36648.3501 7269.4928 59512.8356 302.2786 52243.3428 59579.9974 298.3664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 432000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 432000 WRITING COORDINATES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 432100 0 0 0 0 0 0 0 0 0 GPRESSURE: 432100 0 0 0 0 0 0 0 0 0 PRESSAVG: 432100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432100 0 0 0 0 0 0 0 0 0 ENERGY: 432100 3912.5084 6528.6375 5485.6634 1244.0767 -48.5636 -1355.4786 0.0000 36654.8773 7144.7271 59566.4482 297.0906 52421.7211 59625.2984 298.5361 PRESSURE: 432200 0 0 0 0 0 0 0 0 0 GPRESSURE: 432200 0 0 0 0 0 0 0 0 0 PRESSAVG: 432200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432200 0 0 0 0 0 0 0 0 0 ENERGY: 432200 3925.1683 6585.6508 5433.3041 1208.4503 -48.3231 -1368.9576 0.0000 36629.2346 7196.1054 59560.6328 299.2270 52364.5274 59622.3599 298.4739 LDB: ============= START OF LOAD BALANCING ============== 8823.27 LDB: ============== END OF LOAD BALANCING =============== 8823.28 LDB: =============== DONE WITH MIGRATION ================ 8823.28 PRESSURE: 432300 0 0 0 0 0 0 0 0 0 GPRESSURE: 432300 0 0 0 0 0 0 0 0 0 PRESSAVG: 432300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432300 0 0 0 0 0 0 0 0 0 ENERGY: 432300 3861.7997 6490.0678 5391.4125 1222.2127 -46.6124 -1274.1242 0.0000 36652.9907 7208.9934 59506.7402 299.7629 52297.7468 59569.0732 299.1505 LDB: ============= START OF LOAD BALANCING ============== 8825.24 LDB: ============== END OF LOAD BALANCING =============== 8825.24 LDB: =============== DONE WITH MIGRATION ================ 8825.24 PRESSURE: 432400 0 0 0 0 0 0 0 0 0 GPRESSURE: 432400 0 0 0 0 0 0 0 0 0 PRESSAVG: 432400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432400 0 0 0 0 0 0 0 0 0 ENERGY: 432400 3882.4920 6540.6836 5394.8974 1242.7089 -46.9405 -1353.4771 0.0000 36674.3998 7174.3071 59509.0712 298.3206 52334.7641 59575.0122 297.1857 PRESSURE: 432500 0 0 0 0 0 0 0 0 0 GPRESSURE: 432500 0 0 0 0 0 0 0 0 0 PRESSAVG: 432500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432500 0 0 0 0 0 0 0 0 0 ENERGY: 432500 3913.3201 6598.2399 5417.0207 1237.5468 -46.6270 -1387.0293 0.0000 36665.0452 7079.4525 59476.9689 294.3763 52397.5163 59543.8528 296.8200 PRESSURE: 432600 0 0 0 0 0 0 0 0 0 GPRESSURE: 432600 0 0 0 0 0 0 0 0 0 PRESSAVG: 432600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432600 0 0 0 0 0 0 0 0 0 ENERGY: 432600 3854.4983 6602.8918 5413.9249 1201.1490 -46.3591 -1365.1124 0.0000 36670.4670 7093.9690 59425.4284 294.9800 52331.4595 59497.6184 296.2868 PRESSURE: 432700 0 0 0 0 0 0 0 0 0 GPRESSURE: 432700 0 0 0 0 0 0 0 0 0 PRESSAVG: 432700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432700 0 0 0 0 0 0 0 0 0 ENERGY: 432700 3818.3135 6529.6186 5421.8277 1201.8714 -47.2329 -1331.4989 0.0000 36663.2998 7224.0337 59480.2329 300.3883 52256.1992 59546.2489 295.5279 PRESSURE: 432800 0 0 0 0 0 0 0 0 0 GPRESSURE: 432800 0 0 0 0 0 0 0 0 0 PRESSAVG: 432800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432800 0 0 0 0 0 0 0 0 0 ENERGY: 432800 3821.9893 6609.2830 5468.4621 1216.0505 -48.4527 -1428.4357 0.0000 36674.0543 7201.1198 59514.0707 299.4355 52312.9509 59578.4169 296.9363 PRESSURE: 432900 0 0 0 0 0 0 0 0 0 GPRESSURE: 432900 0 0 0 0 0 0 0 0 0 PRESSAVG: 432900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432900 0 0 0 0 0 0 0 0 0 ENERGY: 432900 3825.3911 6609.0454 5485.0322 1261.7549 -45.8654 -1328.4938 0.0000 36650.7676 7144.0077 59601.6397 297.0607 52457.6320 59660.8734 297.7800 PRESSURE: 433000 0 0 0 0 0 0 0 0 0 GPRESSURE: 433000 0 0 0 0 0 0 0 0 0 PRESSAVG: 433000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433000 0 0 0 0 0 0 0 0 0 TIMING: 433000 CPU: 8797.88, 0.0194006/step Wall: 8836.78, 0.0194896/step, 0.37355 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 433000 3870.4453 6645.5573 5421.6806 1215.0209 -47.7303 -1361.8425 0.0000 36644.3405 7213.9486 59601.4203 299.9689 52387.4717 59665.1803 299.5634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 433000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 433000 WRITING COORDINATES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 433100 0 0 0 0 0 0 0 0 0 GPRESSURE: 433100 0 0 0 0 0 0 0 0 0 PRESSAVG: 433100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433100 0 0 0 0 0 0 0 0 0 ENERGY: 433100 3854.2955 6531.7250 5417.3264 1231.0342 -47.2047 -1233.2816 0.0000 36630.5070 7152.4626 59536.8643 297.4122 52384.4017 59597.6492 298.3114 PRESSURE: 433200 0 0 0 0 0 0 0 0 0 GPRESSURE: 433200 0 0 0 0 0 0 0 0 0 PRESSAVG: 433200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433200 0 0 0 0 0 0 0 0 0 ENERGY: 433200 3953.0483 6628.2829 5482.6925 1205.6499 -49.5210 -1328.3250 0.0000 36610.8314 7111.4615 59614.1205 295.7073 52502.6591 59672.4304 299.5342 PRESSURE: 433300 0 0 0 0 0 0 0 0 0 GPRESSURE: 433300 0 0 0 0 0 0 0 0 0 PRESSAVG: 433300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433300 0 0 0 0 0 0 0 0 0 ENERGY: 433300 3945.9940 6564.5132 5460.3056 1242.9134 -47.0259 -1322.2112 0.0000 36635.2628 7126.9858 59606.7378 296.3529 52479.7520 59670.2567 299.7123 PRESSURE: 433400 0 0 0 0 0 0 0 0 0 GPRESSURE: 433400 0 0 0 0 0 0 0 0 0 PRESSAVG: 433400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433400 0 0 0 0 0 0 0 0 0 ENERGY: 433400 3907.7015 6584.8742 5473.2963 1227.7976 -46.5715 -1348.6088 0.0000 36633.7759 7218.8637 59651.1289 300.1733 52432.2652 59710.5184 299.3681 PRESSURE: 433500 0 0 0 0 0 0 0 0 0 GPRESSURE: 433500 0 0 0 0 0 0 0 0 0 PRESSAVG: 433500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433500 0 0 0 0 0 0 0 0 0 ENERGY: 433500 3814.3591 6596.6893 5421.5276 1245.9750 -46.0936 -1288.4241 0.0000 36654.2370 7189.1124 59587.3828 298.9362 52398.2704 59648.4879 299.7286 PRESSURE: 433600 0 0 0 0 0 0 0 0 0 GPRESSURE: 433600 0 0 0 0 0 0 0 0 0 PRESSAVG: 433600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433600 0 0 0 0 0 0 0 0 0 ENERGY: 433600 3971.7056 6472.6325 5423.4807 1230.1607 -47.7110 -1358.4756 0.0000 36652.9868 7218.1430 59562.9227 300.1433 52344.7797 59625.2622 298.5235 PRESSURE: 433700 0 0 0 0 0 0 0 0 0 GPRESSURE: 433700 0 0 0 0 0 0 0 0 0 PRESSAVG: 433700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433700 0 0 0 0 0 0 0 0 0 ENERGY: 433700 3945.4453 6521.6949 5434.0138 1206.5884 -46.7371 -1251.2622 0.0000 36631.3263 7141.5451 59582.6144 296.9583 52441.0693 59637.5843 297.6165 PRESSURE: 433800 0 0 0 0 0 0 0 0 0 GPRESSURE: 433800 0 0 0 0 0 0 0 0 0 PRESSAVG: 433800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433800 0 0 0 0 0 0 0 0 0 ENERGY: 433800 3948.1292 6671.0685 5430.9267 1197.8754 -47.4703 -1326.1595 0.0000 36626.0792 7140.1655 59640.6147 296.9009 52500.4492 59702.1232 300.1463 PRESSURE: 433900 0 0 0 0 0 0 0 0 0 GPRESSURE: 433900 0 0 0 0 0 0 0 0 0 PRESSAVG: 433900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433900 0 0 0 0 0 0 0 0 0 ENERGY: 433900 3933.4418 6580.0330 5464.8266 1230.1272 -46.3416 -1346.9353 0.0000 36613.4374 7311.4638 59740.0530 304.0238 52428.5891 59805.8389 301.2969 PRESSURE: 434000 0 0 0 0 0 0 0 0 0 GPRESSURE: 434000 0 0 0 0 0 0 0 0 0 PRESSAVG: 434000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434000 0 0 0 0 0 0 0 0 0 TIMING: 434000 CPU: 8817.27, 0.0193828/step Wall: 8856.23, 0.0194492/step, 0.367374 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 434000 3970.3576 6735.5844 5423.4665 1192.0198 -48.0483 -1366.3908 0.0000 36597.6340 7246.9165 59751.5396 301.3398 52504.6231 59813.7053 302.1140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 434000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 434000 WRITING COORDINATES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 434100 0 0 0 0 0 0 0 0 0 GPRESSURE: 434100 0 0 0 0 0 0 0 0 0 PRESSAVG: 434100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434100 0 0 0 0 0 0 0 0 0 ENERGY: 434100 3936.3624 6655.0161 5396.1765 1249.7878 -46.6156 -1311.3793 0.0000 36601.6964 7236.3173 59717.3616 300.8991 52481.0444 59782.9964 302.8352 PRESSURE: 434200 0 0 0 0 0 0 0 0 0 GPRESSURE: 434200 0 0 0 0 0 0 0 0 0 PRESSAVG: 434200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434200 0 0 0 0 0 0 0 0 0 ENERGY: 434200 3945.0388 6663.9164 5426.9650 1216.4590 -45.4583 -1375.9684 0.0000 36638.6368 7234.9488 59704.5381 300.8422 52469.5892 59764.8055 302.0345 PRESSURE: 434300 0 0 0 0 0 0 0 0 0 GPRESSURE: 434300 0 0 0 0 0 0 0 0 0 PRESSAVG: 434300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434300 0 0 0 0 0 0 0 0 0 ENERGY: 434300 3816.8581 6585.4602 5461.5615 1225.5319 -45.9426 -1323.6247 0.0000 36636.4726 7258.9257 59615.2427 301.8392 52356.3170 59684.3991 301.6018 PRESSURE: 434400 0 0 0 0 0 0 0 0 0 GPRESSURE: 434400 0 0 0 0 0 0 0 0 0 PRESSAVG: 434400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434400 0 0 0 0 0 0 0 0 0 ENERGY: 434400 3868.8859 6648.2609 5451.5597 1229.5031 -44.6668 -1357.4481 0.0000 36655.0607 7156.3924 59607.5478 297.5756 52451.1555 59665.0266 299.5192 PRESSURE: 434500 0 0 0 0 0 0 0 0 0 GPRESSURE: 434500 0 0 0 0 0 0 0 0 0 PRESSAVG: 434500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434500 0 0 0 0 0 0 0 0 0 ENERGY: 434500 3849.6012 6646.1198 5423.9374 1213.9064 -46.6347 -1289.6586 0.0000 36648.8814 7201.1559 59647.3089 299.4370 52446.1530 59705.1539 299.7905 PRESSURE: 434600 0 0 0 0 0 0 0 0 0 GPRESSURE: 434600 0 0 0 0 0 0 0 0 0 PRESSAVG: 434600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434600 0 0 0 0 0 0 0 0 0 ENERGY: 434600 3959.7827 6635.0696 5384.4436 1248.0084 -45.7053 -1355.2916 0.0000 36663.6606 7176.9199 59666.8879 298.4292 52489.9680 59725.4995 300.1888 PRESSURE: 434700 0 0 0 0 0 0 0 0 0 GPRESSURE: 434700 0 0 0 0 0 0 0 0 0 PRESSAVG: 434700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434700 0 0 0 0 0 0 0 0 0 ENERGY: 434700 3963.9310 6556.9954 5427.8079 1219.1814 -46.0906 -1386.9273 0.0000 36651.5764 7299.6115 59686.0857 303.5310 52386.4742 59749.4202 299.3058 PRESSURE: 434800 0 0 0 0 0 0 0 0 0 GPRESSURE: 434800 0 0 0 0 0 0 0 0 0 PRESSAVG: 434800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434800 0 0 0 0 0 0 0 0 0 ENERGY: 434800 3879.9508 6548.9174 5435.5328 1259.0310 -47.1193 -1341.3130 0.0000 36632.5378 7262.8490 59630.3866 302.0023 52367.5376 59688.6295 299.2365 PRESSURE: 434900 0 0 0 0 0 0 0 0 0 GPRESSURE: 434900 0 0 0 0 0 0 0 0 0 PRESSAVG: 434900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434900 0 0 0 0 0 0 0 0 0 ENERGY: 434900 3908.4992 6667.4055 5456.7532 1231.3533 -47.5745 -1350.4787 0.0000 36654.5165 7108.2363 59628.7109 295.5732 52520.4746 59687.0596 299.2647 PRESSURE: 435000 0 0 0 0 0 0 0 0 0 GPRESSURE: 435000 0 0 0 0 0 0 0 0 0 PRESSAVG: 435000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435000 0 0 0 0 0 0 0 0 0 TIMING: 435000 CPU: 8836.68, 0.0194186/step Wall: 8875.71, 0.0194839/step, 0.362617 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 435000 3926.0057 6604.8249 5449.6637 1238.2656 -47.2498 -1381.8234 0.0000 36678.7868 7290.3761 59758.8497 303.1469 52468.4736 59820.2518 300.0590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 435100 0 0 0 0 0 0 0 0 0 GPRESSURE: 435100 0 0 0 0 0 0 0 0 0 PRESSAVG: 435100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435100 0 0 0 0 0 0 0 0 0 ENERGY: 435100 3958.5649 6642.6611 5423.4225 1248.8777 -48.3465 -1338.8047 0.0000 36644.9139 7241.3357 59772.6247 301.1077 52531.2890 59834.9303 301.6231 PRESSURE: 435200 0 0 0 0 0 0 0 0 0 GPRESSURE: 435200 0 0 0 0 0 0 0 0 0 PRESSAVG: 435200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435200 0 0 0 0 0 0 0 0 0 ENERGY: 435200 3827.1088 6629.9496 5442.6706 1240.4838 -48.3199 -1343.1114 0.0000 36648.6162 7256.1886 59653.5862 301.7254 52397.3977 59719.9176 301.5750 PRESSURE: 435300 0 0 0 0 0 0 0 0 0 GPRESSURE: 435300 0 0 0 0 0 0 0 0 0 PRESSAVG: 435300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435300 0 0 0 0 0 0 0 0 0 ENERGY: 435300 3884.0932 6499.4110 5452.3754 1262.7839 -46.6251 -1348.3256 0.0000 36656.0452 7285.9633 59645.7213 302.9634 52359.7581 59714.1218 300.6726 PRESSURE: 435400 0 0 0 0 0 0 0 0 0 GPRESSURE: 435400 0 0 0 0 0 0 0 0 0 PRESSAVG: 435400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435400 0 0 0 0 0 0 0 0 0 ENERGY: 435400 3829.7536 6615.0773 5458.6803 1249.2364 -45.9358 -1337.1547 0.0000 36649.0484 7164.8432 59583.5487 297.9270 52418.7054 59648.6151 299.3449 PRESSURE: 435500 0 0 0 0 0 0 0 0 0 GPRESSURE: 435500 0 0 0 0 0 0 0 0 0 PRESSAVG: 435500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435500 0 0 0 0 0 0 0 0 0 ENERGY: 435500 3962.6832 6659.0460 5458.7564 1160.7208 -46.8958 -1441.4631 0.0000 36649.3797 7231.2523 59633.4795 300.6885 52402.2272 59695.1598 298.9399 PRESSURE: 435600 0 0 0 0 0 0 0 0 0 GPRESSURE: 435600 0 0 0 0 0 0 0 0 0 PRESSAVG: 435600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435600 0 0 0 0 0 0 0 0 0 ENERGY: 435600 3939.0327 6690.0130 5418.9609 1254.0853 -46.1751 -1319.4238 0.0000 36623.3098 7180.9485 59740.7512 298.5967 52559.8027 59805.0117 300.5960 PRESSURE: 435700 0 0 0 0 0 0 0 0 0 GPRESSURE: 435700 0 0 0 0 0 0 0 0 0 PRESSAVG: 435700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435700 0 0 0 0 0 0 0 0 0 ENERGY: 435700 3918.0454 6633.3195 5443.2807 1201.4452 -46.2378 -1396.4061 0.0000 36655.6988 7324.8129 59733.9587 304.5789 52409.1458 59796.4908 302.0060 PRESSURE: 435800 0 0 0 0 0 0 0 0 0 GPRESSURE: 435800 0 0 0 0 0 0 0 0 0 PRESSAVG: 435800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435800 0 0 0 0 0 0 0 0 0 ENERGY: 435800 3997.7903 6733.9016 5391.2526 1153.0425 -47.5299 -1372.7567 0.0000 36646.1856 7214.0170 59715.9029 299.9718 52501.8859 59779.2835 302.3052 PRESSURE: 435900 0 0 0 0 0 0 0 0 0 GPRESSURE: 435900 0 0 0 0 0 0 0 0 0 PRESSAVG: 435900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435900 0 0 0 0 0 0 0 0 0 ENERGY: 435900 3871.3405 6597.8110 5393.9823 1204.4982 -46.2878 -1262.9513 0.0000 36642.8266 7227.1569 59628.3764 300.5182 52401.2195 59691.0155 300.2228 PRESSURE: 436000 0 0 0 0 0 0 0 0 0 GPRESSURE: 436000 0 0 0 0 0 0 0 0 0 PRESSAVG: 436000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436000 0 0 0 0 0 0 0 0 0 TIMING: 436000 CPU: 8856.08, 0.0193924/step Wall: 8895.22, 0.019506/step, 0.357609 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 436000 3954.0430 6528.3544 5429.7673 1221.2974 -45.9785 -1291.7365 0.0000 36640.6725 7153.6883 59590.1079 297.4632 52436.4197 59654.6401 299.1431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 436000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 436000 WRITING COORDINATES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 436100 0 0 0 0 0 0 0 0 0 GPRESSURE: 436100 0 0 0 0 0 0 0 0 0 PRESSAVG: 436100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436100 0 0 0 0 0 0 0 0 0 ENERGY: 436100 3916.0531 6573.8680 5399.4544 1221.6987 -46.2294 -1335.7017 0.0000 36644.8419 7241.3646 59615.3495 301.1089 52373.9850 59682.7954 300.9614 PRESSURE: 436200 0 0 0 0 0 0 0 0 0 GPRESSURE: 436200 0 0 0 0 0 0 0 0 0 PRESSAVG: 436200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436200 0 0 0 0 0 0 0 0 0 ENERGY: 436200 3984.3643 6648.6787 5436.5233 1200.7092 -48.2392 -1431.4712 0.0000 36671.9376 7202.9809 59665.4836 299.5129 52462.5027 59731.2504 301.0948 LDB: ============= START OF LOAD BALANCING ============== 8901.2 LDB: ============== END OF LOAD BALANCING =============== 8901.21 LDB: =============== DONE WITH MIGRATION ================ 8901.21 PRESSURE: 436300 0 0 0 0 0 0 0 0 0 GPRESSURE: 436300 0 0 0 0 0 0 0 0 0 PRESSAVG: 436300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436300 0 0 0 0 0 0 0 0 0 ENERGY: 436300 3923.7138 6624.5560 5418.7804 1213.5047 -45.3472 -1354.3032 0.0000 36640.4980 7270.0165 59691.4190 302.3003 52421.4025 59762.9508 301.4616 LDB: ============= START OF LOAD BALANCING ============== 8903.17 LDB: ============== END OF LOAD BALANCING =============== 8903.17 LDB: =============== DONE WITH MIGRATION ================ 8903.17 PRESSURE: 436400 0 0 0 0 0 0 0 0 0 GPRESSURE: 436400 0 0 0 0 0 0 0 0 0 PRESSAVG: 436400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436400 0 0 0 0 0 0 0 0 0 ENERGY: 436400 3899.0658 6646.1883 5386.0265 1222.0030 -44.5664 -1355.2342 0.0000 36636.8480 7212.5351 59602.8662 299.9102 52390.3311 59661.6586 301.1451 PRESSURE: 436500 0 0 0 0 0 0 0 0 0 GPRESSURE: 436500 0 0 0 0 0 0 0 0 0 PRESSAVG: 436500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436500 0 0 0 0 0 0 0 0 0 ENERGY: 436500 3851.3511 6577.7565 5398.1571 1212.1116 -44.5216 -1290.5586 0.0000 36629.1918 7190.0639 59523.5518 298.9758 52333.4879 59579.0795 298.8420 PRESSURE: 436600 0 0 0 0 0 0 0 0 0 GPRESSURE: 436600 0 0 0 0 0 0 0 0 0 PRESSAVG: 436600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436600 0 0 0 0 0 0 0 0 0 ENERGY: 436600 3890.9309 6624.9292 5429.1734 1221.4548 -43.3206 -1318.8093 0.0000 36635.6845 7179.5614 59619.6042 298.5391 52440.0429 59680.7629 298.6543 PRESSURE: 436700 0 0 0 0 0 0 0 0 0 GPRESSURE: 436700 0 0 0 0 0 0 0 0 0 PRESSAVG: 436700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436700 0 0 0 0 0 0 0 0 0 ENERGY: 436700 3927.9808 6569.6474 5449.9692 1228.3255 -43.6335 -1352.7738 0.0000 36646.3808 7212.2971 59638.1935 299.9003 52425.8964 59701.2897 299.4558 PRESSURE: 436800 0 0 0 0 0 0 0 0 0 GPRESSURE: 436800 0 0 0 0 0 0 0 0 0 PRESSAVG: 436800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436800 0 0 0 0 0 0 0 0 0 ENERGY: 436800 3877.3425 6659.2789 5399.2674 1231.7617 -47.1655 -1348.3121 0.0000 36683.3838 7100.2134 59555.7701 295.2396 52455.5568 59614.4454 299.3784 PRESSURE: 436900 0 0 0 0 0 0 0 0 0 GPRESSURE: 436900 0 0 0 0 0 0 0 0 0 PRESSAVG: 436900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436900 0 0 0 0 0 0 0 0 0 ENERGY: 436900 3936.0665 6611.6251 5448.6953 1257.5675 -46.3783 -1414.3333 0.0000 36718.2854 7100.2915 59611.8198 295.2429 52511.5282 59672.4799 299.5454 PRESSURE: 437000 0 0 0 0 0 0 0 0 0 GPRESSURE: 437000 0 0 0 0 0 0 0 0 0 PRESSAVG: 437000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437000 0 0 0 0 0 0 0 0 0 TIMING: 437000 CPU: 8875.49, 0.0194152/step Wall: 8914.72, 0.0195023/step, 0.352125 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 437000 3818.2600 6624.6093 5412.6922 1239.3889 -48.3845 -1317.8393 0.0000 36682.0478 7111.8941 59522.6684 295.7253 52410.7743 59586.5001 298.1445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 437000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 437000 WRITING COORDINATES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 437100 0 0 0 0 0 0 0 0 0 GPRESSURE: 437100 0 0 0 0 0 0 0 0 0 PRESSAVG: 437100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437100 0 0 0 0 0 0 0 0 0 ENERGY: 437100 3856.7168 6666.6499 5382.2096 1208.7881 -44.9781 -1446.3426 0.0000 36643.7974 7175.9000 59442.7411 298.3868 52266.8411 59512.0880 296.5348 PRESSURE: 437200 0 0 0 0 0 0 0 0 0 GPRESSURE: 437200 0 0 0 0 0 0 0 0 0 PRESSAVG: 437200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437200 0 0 0 0 0 0 0 0 0 ENERGY: 437200 3845.7323 6542.3975 5444.2744 1233.6979 -46.1307 -1314.3603 0.0000 36626.3989 7159.6513 59491.6613 297.7112 52332.0100 59556.5925 296.6411 PRESSURE: 437300 0 0 0 0 0 0 0 0 0 GPRESSURE: 437300 0 0 0 0 0 0 0 0 0 PRESSAVG: 437300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437300 0 0 0 0 0 0 0 0 0 ENERGY: 437300 3861.1347 6538.4857 5378.8743 1243.6293 -46.6133 -1292.4586 0.0000 36638.0814 7160.1438 59481.2772 297.7316 52321.1334 59540.3491 297.0874 PRESSURE: 437400 0 0 0 0 0 0 0 0 0 GPRESSURE: 437400 0 0 0 0 0 0 0 0 0 PRESSAVG: 437400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437400 0 0 0 0 0 0 0 0 0 ENERGY: 437400 3797.8964 6530.8222 5424.6856 1207.8208 -45.1114 -1323.8711 0.0000 36644.1073 7149.0733 59385.4230 297.2713 52236.3497 59449.7701 295.9355 PRESSURE: 437500 0 0 0 0 0 0 0 0 0 GPRESSURE: 437500 0 0 0 0 0 0 0 0 0 PRESSAVG: 437500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437500 0 0 0 0 0 0 0 0 0 ENERGY: 437500 3790.6527 6581.6936 5419.6592 1207.8470 -45.7660 -1348.8161 0.0000 36641.4753 7120.3728 59367.1185 296.0779 52246.7457 59428.6935 294.1980 PRESSURE: 437600 0 0 0 0 0 0 0 0 0 GPRESSURE: 437600 0 0 0 0 0 0 0 0 0 PRESSAVG: 437600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437600 0 0 0 0 0 0 0 0 0 ENERGY: 437600 3816.8532 6573.6238 5409.0310 1250.7065 -46.2286 -1268.8455 0.0000 36627.4443 7084.6526 59447.2372 294.5926 52362.5846 59507.5545 295.5311 PRESSURE: 437700 0 0 0 0 0 0 0 0 0 GPRESSURE: 437700 0 0 0 0 0 0 0 0 0 PRESSAVG: 437700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437700 0 0 0 0 0 0 0 0 0 ENERGY: 437700 3792.9073 6495.8838 5449.7163 1234.0508 -44.5597 -1283.2121 0.0000 36638.4200 7214.0749 59497.2814 299.9742 52283.2065 59563.9586 297.3251 PRESSURE: 437800 0 0 0 0 0 0 0 0 0 GPRESSURE: 437800 0 0 0 0 0 0 0 0 0 PRESSAVG: 437800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437800 0 0 0 0 0 0 0 0 0 ENERGY: 437800 3820.0206 6617.8007 5406.8891 1212.5505 -46.5518 -1306.7421 0.0000 36649.7535 7137.4107 59491.1311 296.7864 52353.7204 59558.1744 296.2594 PRESSURE: 437900 0 0 0 0 0 0 0 0 0 GPRESSURE: 437900 0 0 0 0 0 0 0 0 0 PRESSAVG: 437900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437900 0 0 0 0 0 0 0 0 0 ENERGY: 437900 3835.3587 6514.4778 5394.5203 1236.6677 -44.8134 -1288.6437 0.0000 36619.8188 7142.3381 59409.7242 296.9912 52267.3861 59467.1482 296.6979 PRESSURE: 438000 0 0 0 0 0 0 0 0 0 GPRESSURE: 438000 0 0 0 0 0 0 0 0 0 PRESSAVG: 438000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438000 0 0 0 0 0 0 0 0 0 TIMING: 438000 CPU: 8894.84, 0.019349/step Wall: 8934.14, 0.0194169/step, 0.34519 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 438000 3865.1799 6470.4115 5385.5560 1271.8232 -45.4296 -1308.9793 0.0000 36636.2863 7191.4757 59466.3237 299.0345 52274.8480 59525.2388 295.8313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 438000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 438000 WRITING COORDINATES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 438100 0 0 0 0 0 0 0 0 0 GPRESSURE: 438100 0 0 0 0 0 0 0 0 0 PRESSAVG: 438100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438100 0 0 0 0 0 0 0 0 0 ENERGY: 438100 3902.6950 6556.8698 5394.2747 1248.1979 -46.3623 -1346.0826 0.0000 36660.7564 7167.7031 59538.0520 298.0460 52370.3489 59601.3953 298.2431 PRESSURE: 438200 0 0 0 0 0 0 0 0 0 GPRESSURE: 438200 0 0 0 0 0 0 0 0 0 PRESSAVG: 438200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438200 0 0 0 0 0 0 0 0 0 ENERGY: 438200 3839.6846 6697.8566 5458.5667 1208.3513 -47.2153 -1332.7188 0.0000 36649.5103 7120.4366 59594.4719 296.0805 52474.0353 59659.6256 297.8860 PRESSURE: 438300 0 0 0 0 0 0 0 0 0 GPRESSURE: 438300 0 0 0 0 0 0 0 0 0 PRESSAVG: 438300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438300 0 0 0 0 0 0 0 0 0 ENERGY: 438300 3950.9614 6587.4837 5395.7620 1197.9021 -46.6313 -1285.2193 0.0000 36636.1140 7085.2068 59521.5793 294.6156 52436.3725 59580.8211 298.6330 PRESSURE: 438400 0 0 0 0 0 0 0 0 0 GPRESSURE: 438400 0 0 0 0 0 0 0 0 0 PRESSAVG: 438400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438400 0 0 0 0 0 0 0 0 0 ENERGY: 438400 3892.2270 6531.4833 5439.0019 1230.7006 -44.8778 -1289.0728 0.0000 36638.3129 7265.1196 59662.8947 302.0967 52397.7751 59733.1921 299.0937 PRESSURE: 438500 0 0 0 0 0 0 0 0 0 GPRESSURE: 438500 0 0 0 0 0 0 0 0 0 PRESSAVG: 438500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438500 0 0 0 0 0 0 0 0 0 ENERGY: 438500 3883.3612 6618.4998 5479.6598 1176.1499 -44.6588 -1355.0774 0.0000 36651.5896 7179.1091 59588.6332 298.5202 52409.5241 59648.0595 299.4124 PRESSURE: 438600 0 0 0 0 0 0 0 0 0 GPRESSURE: 438600 0 0 0 0 0 0 0 0 0 PRESSAVG: 438600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438600 0 0 0 0 0 0 0 0 0 ENERGY: 438600 3913.6092 6626.0744 5398.4254 1204.7633 -44.5323 -1294.5374 0.0000 36661.1206 7194.6732 59659.5962 299.1674 52464.9231 59718.7779 299.2842 PRESSURE: 438700 0 0 0 0 0 0 0 0 0 GPRESSURE: 438700 0 0 0 0 0 0 0 0 0 PRESSAVG: 438700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438700 0 0 0 0 0 0 0 0 0 ENERGY: 438700 3854.9048 6667.0296 5414.8044 1233.0196 -44.7722 -1362.2364 0.0000 36660.7238 7152.7665 59576.2401 297.4249 52423.4736 59641.5405 298.3015 PRESSURE: 438800 0 0 0 0 0 0 0 0 0 GPRESSURE: 438800 0 0 0 0 0 0 0 0 0 PRESSAVG: 438800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438800 0 0 0 0 0 0 0 0 0 ENERGY: 438800 3903.1473 6535.4490 5435.9200 1264.6905 -46.9266 -1325.4458 0.0000 36643.3453 7129.7647 59539.9445 296.4684 52410.1798 59599.6803 297.8225 PRESSURE: 438900 0 0 0 0 0 0 0 0 0 GPRESSURE: 438900 0 0 0 0 0 0 0 0 0 PRESSAVG: 438900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438900 0 0 0 0 0 0 0 0 0 ENERGY: 438900 3870.8931 6582.1141 5373.4716 1246.5465 -44.0953 -1309.9533 0.0000 36611.4065 7179.1952 59509.5783 298.5238 52330.3831 59571.9432 296.8517 PRESSURE: 439000 0 0 0 0 0 0 0 0 0 GPRESSURE: 439000 0 0 0 0 0 0 0 0 0 PRESSAVG: 439000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439000 0 0 0 0 0 0 0 0 0 TIMING: 439000 CPU: 8914.19, 0.0193481/step Wall: 8953.55, 0.0194149/step, 0.339761 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 439000 3872.5862 6527.2582 5430.3880 1242.4203 -45.7368 -1289.9210 0.0000 36597.2047 7101.6575 59435.8572 295.2997 52334.1996 59494.9500 298.1210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 439000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 439000 WRITING COORDINATES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 439100 0 0 0 0 0 0 0 0 0 GPRESSURE: 439100 0 0 0 0 0 0 0 0 0 PRESSAVG: 439100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439100 0 0 0 0 0 0 0 0 0 ENERGY: 439100 3847.7619 6585.7602 5426.2651 1185.8333 -46.2867 -1342.6652 0.0000 36607.4791 7180.4190 59444.5667 298.5747 52264.1478 59505.2389 296.7594 PRESSURE: 439200 0 0 0 0 0 0 0 0 0 GPRESSURE: 439200 0 0 0 0 0 0 0 0 0 PRESSAVG: 439200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439200 0 0 0 0 0 0 0 0 0 ENERGY: 439200 3898.7908 6617.1513 5392.5734 1220.4610 -44.9864 -1369.9194 0.0000 36602.6113 7193.2202 59509.9022 299.1070 52316.6820 59576.1930 297.5066 PRESSURE: 439300 0 0 0 0 0 0 0 0 0 GPRESSURE: 439300 0 0 0 0 0 0 0 0 0 PRESSAVG: 439300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439300 0 0 0 0 0 0 0 0 0 ENERGY: 439300 3886.8327 6607.7809 5377.0898 1242.2300 -43.0547 -1321.7601 0.0000 36624.4118 7213.9727 59587.5031 299.9699 52373.5304 59647.0367 297.6876 PRESSURE: 439400 0 0 0 0 0 0 0 0 0 GPRESSURE: 439400 0 0 0 0 0 0 0 0 0 PRESSAVG: 439400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439400 0 0 0 0 0 0 0 0 0 ENERGY: 439400 3932.3381 6634.0552 5448.0146 1187.6265 -42.9692 -1325.5048 0.0000 36621.3137 7149.5310 59604.4051 297.2903 52454.8742 59668.4577 297.9238 PRESSURE: 439500 0 0 0 0 0 0 0 0 0 GPRESSURE: 439500 0 0 0 0 0 0 0 0 0 PRESSAVG: 439500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439500 0 0 0 0 0 0 0 0 0 ENERGY: 439500 3816.4539 6561.3737 5433.8475 1247.7341 -43.8950 -1273.1248 0.0000 36590.1818 7296.6569 59629.2282 303.4081 52332.5712 59698.5860 299.3351 PRESSURE: 439600 0 0 0 0 0 0 0 0 0 GPRESSURE: 439600 0 0 0 0 0 0 0 0 0 PRESSAVG: 439600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439600 0 0 0 0 0 0 0 0 0 ENERGY: 439600 3894.9674 6700.3894 5402.1190 1217.1889 -42.6518 -1289.9807 0.0000 36613.9069 7139.2951 59635.2342 296.8647 52495.9392 59695.9397 299.9168 PRESSURE: 439700 0 0 0 0 0 0 0 0 0 GPRESSURE: 439700 0 0 0 0 0 0 0 0 0 PRESSAVG: 439700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439700 0 0 0 0 0 0 0 0 0 ENERGY: 439700 3884.5505 6543.3490 5503.1187 1241.6375 -43.6112 -1312.9392 0.0000 36649.5636 7212.5504 59678.2193 299.9108 52465.6689 59738.6695 300.6060 PRESSURE: 439800 0 0 0 0 0 0 0 0 0 GPRESSURE: 439800 0 0 0 0 0 0 0 0 0 PRESSAVG: 439800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439800 0 0 0 0 0 0 0 0 0 ENERGY: 439800 3961.6061 6680.5085 5417.9814 1210.4245 -44.0612 -1379.7924 0.0000 36655.7052 7165.7862 59668.1583 297.9663 52502.3721 59733.7688 300.2939 PRESSURE: 439900 0 0 0 0 0 0 0 0 0 GPRESSURE: 439900 0 0 0 0 0 0 0 0 0 PRESSAVG: 439900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439900 0 0 0 0 0 0 0 0 0 ENERGY: 439900 3973.8628 6578.8292 5402.3210 1245.0444 -45.1227 -1362.5213 0.0000 36641.3484 7233.7985 59667.5603 300.7943 52433.7617 59732.4442 299.9462 PRESSURE: 440000 0 0 0 0 0 0 0 0 0 GPRESSURE: 440000 0 0 0 0 0 0 0 0 0 PRESSAVG: 440000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440000 0 0 0 0 0 0 0 0 0 TIMING: 440000 CPU: 8933.94, 0.0197503/step Wall: 8973.42, 0.019864/step, 0.342102 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440000 3867.0200 6577.9087 5443.9506 1223.3138 -45.2092 -1266.8144 0.0000 36649.3481 7252.1300 59701.6476 301.5566 52449.5176 59764.8441 300.5714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 440100 0 0 0 0 0 0 0 0 0 GPRESSURE: 440100 0 0 0 0 0 0 0 0 0 PRESSAVG: 440100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440100 0 0 0 0 0 0 0 0 0 ENERGY: 440100 3873.7904 6634.7051 5428.3804 1235.5357 -43.6616 -1359.7611 0.0000 36663.0634 7231.9687 59664.0209 300.7182 52432.0521 59724.9311 301.4345 PRESSURE: 440200 0 0 0 0 0 0 0 0 0 GPRESSURE: 440200 0 0 0 0 0 0 0 0 0 PRESSAVG: 440200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440200 0 0 0 0 0 0 0 0 0 ENERGY: 440200 3863.2987 6693.3480 5472.4917 1213.8995 -44.8595 -1304.4347 0.0000 36642.1801 7171.4370 59707.3609 298.2012 52535.9239 59764.9018 300.6609 LDB: ============= START OF LOAD BALANCING ============== 8979.4 LDB: ============== END OF LOAD BALANCING =============== 8979.41 LDB: =============== DONE WITH MIGRATION ================ 8979.41 PRESSURE: 440300 0 0 0 0 0 0 0 0 0 GPRESSURE: 440300 0 0 0 0 0 0 0 0 0 PRESSAVG: 440300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440300 0 0 0 0 0 0 0 0 0 ENERGY: 440300 3927.4969 6600.9472 5463.3966 1261.8873 -42.7330 -1339.4753 0.0000 36648.1564 7214.3695 59734.0457 299.9864 52519.6762 59796.5020 301.7318 LDB: ============= START OF LOAD BALANCING ============== 8981.37 LDB: ============== END OF LOAD BALANCING =============== 8981.37 LDB: =============== DONE WITH MIGRATION ================ 8981.37 PRESSURE: 440400 0 0 0 0 0 0 0 0 0 GPRESSURE: 440400 0 0 0 0 0 0 0 0 0 PRESSAVG: 440400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440400 0 0 0 0 0 0 0 0 0 ENERGY: 440400 3871.4027 6600.8630 5462.7041 1249.9520 -43.6839 -1347.4612 0.0000 36632.6538 7255.9734 59682.4038 301.7164 52426.4304 59744.2634 299.4624 PRESSURE: 440500 0 0 0 0 0 0 0 0 0 GPRESSURE: 440500 0 0 0 0 0 0 0 0 0 PRESSAVG: 440500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440500 0 0 0 0 0 0 0 0 0 ENERGY: 440500 3884.2337 6669.3439 5435.1594 1204.2529 -42.3286 -1333.9819 0.0000 36629.0730 7146.6472 59592.3995 297.1704 52445.7523 59657.6314 299.5258 PRESSURE: 440600 0 0 0 0 0 0 0 0 0 GPRESSURE: 440600 0 0 0 0 0 0 0 0 0 PRESSAVG: 440600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440600 0 0 0 0 0 0 0 0 0 ENERGY: 440600 3873.8105 6580.1663 5455.8994 1236.8524 -43.5150 -1301.7346 0.0000 36619.1014 7247.2604 59667.8408 301.3541 52420.5804 59730.4083 300.9479 PRESSURE: 440700 0 0 0 0 0 0 0 0 0 GPRESSURE: 440700 0 0 0 0 0 0 0 0 0 PRESSAVG: 440700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440700 0 0 0 0 0 0 0 0 0 ENERGY: 440700 3862.4760 6605.4831 5486.2574 1237.0726 -42.1331 -1388.9147 0.0000 36623.9324 7255.6073 59639.7809 301.7012 52384.1736 59708.6094 299.4572 PRESSURE: 440800 0 0 0 0 0 0 0 0 0 GPRESSURE: 440800 0 0 0 0 0 0 0 0 0 PRESSAVG: 440800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440800 0 0 0 0 0 0 0 0 0 ENERGY: 440800 3835.4143 6707.7712 5423.2590 1210.7083 -44.1550 -1350.3583 0.0000 36640.8415 7257.4551 59680.9361 301.7780 52423.4810 59742.7898 299.9015 PRESSURE: 440900 0 0 0 0 0 0 0 0 0 GPRESSURE: 440900 0 0 0 0 0 0 0 0 0 PRESSAVG: 440900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440900 0 0 0 0 0 0 0 0 0 ENERGY: 440900 3890.5517 6605.5096 5428.1884 1187.2717 -45.0350 -1250.8747 0.0000 36632.7491 7191.7795 59640.1402 299.0471 52448.3607 59701.0793 299.9455 PRESSURE: 441000 0 0 0 0 0 0 0 0 0 GPRESSURE: 441000 0 0 0 0 0 0 0 0 0 PRESSAVG: 441000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441000 0 0 0 0 0 0 0 0 0 TIMING: 441000 CPU: 8953.35, 0.0194113/step Wall: 8992.92, 0.0195015/step, 0.330443 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 441000 3835.3973 6633.7860 5484.9777 1198.5899 -43.9980 -1338.7970 0.0000 36642.1125 7141.5843 59553.6527 296.9599 52412.0684 59614.6045 298.2317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 441000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 441000 WRITING COORDINATES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 441100 0 0 0 0 0 0 0 0 0 GPRESSURE: 441100 0 0 0 0 0 0 0 0 0 PRESSAVG: 441100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441100 0 0 0 0 0 0 0 0 0 ENERGY: 441100 3869.7669 6547.9963 5464.3701 1237.6237 -43.7299 -1329.3670 0.0000 36658.1147 7152.1304 59556.9051 297.3984 52404.7747 59622.0494 298.8384 PRESSURE: 441200 0 0 0 0 0 0 0 0 0 GPRESSURE: 441200 0 0 0 0 0 0 0 0 0 PRESSAVG: 441200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441200 0 0 0 0 0 0 0 0 0 ENERGY: 441200 3873.0166 6531.5710 5446.6607 1220.4349 -43.4305 -1298.9993 0.0000 36659.9461 7199.7189 59588.9184 299.3772 52389.1995 59652.3376 297.8076 PRESSURE: 441300 0 0 0 0 0 0 0 0 0 GPRESSURE: 441300 0 0 0 0 0 0 0 0 0 PRESSAVG: 441300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441300 0 0 0 0 0 0 0 0 0 ENERGY: 441300 3864.3685 6589.9672 5422.5295 1240.7147 -44.4398 -1361.4650 0.0000 36689.3590 7208.5491 59609.5831 299.7444 52401.0340 59676.5407 298.2494 PRESSURE: 441400 0 0 0 0 0 0 0 0 0 GPRESSURE: 441400 0 0 0 0 0 0 0 0 0 PRESSAVG: 441400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441400 0 0 0 0 0 0 0 0 0 ENERGY: 441400 3843.9082 6588.7612 5427.5684 1229.6912 -43.0574 -1336.7107 0.0000 36670.1668 7253.8224 59634.1501 301.6270 52380.3278 59698.2079 299.1872 PRESSURE: 441500 0 0 0 0 0 0 0 0 0 GPRESSURE: 441500 0 0 0 0 0 0 0 0 0 PRESSAVG: 441500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441500 0 0 0 0 0 0 0 0 0 ENERGY: 441500 3869.3015 6687.0145 5502.1545 1212.4664 -42.3681 -1342.1408 0.0000 36638.3719 7238.6237 59763.4236 300.9950 52524.7999 59822.5826 301.3002 PRESSURE: 441600 0 0 0 0 0 0 0 0 0 GPRESSURE: 441600 0 0 0 0 0 0 0 0 0 PRESSAVG: 441600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441600 0 0 0 0 0 0 0 0 0 ENERGY: 441600 3828.4519 6660.5263 5458.1128 1190.5097 -44.1420 -1399.5061 0.0000 36630.0850 7327.1902 59651.2277 304.6777 52324.0376 59713.2732 302.2369 PRESSURE: 441700 0 0 0 0 0 0 0 0 0 GPRESSURE: 441700 0 0 0 0 0 0 0 0 0 PRESSAVG: 441700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441700 0 0 0 0 0 0 0 0 0 ENERGY: 441700 3866.3330 6738.4382 5442.5607 1223.7093 -42.5107 -1331.7083 0.0000 36599.6218 7165.5751 59662.0190 297.9575 52496.4439 59721.4220 300.0958 PRESSURE: 441800 0 0 0 0 0 0 0 0 0 GPRESSURE: 441800 0 0 0 0 0 0 0 0 0 PRESSAVG: 441800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441800 0 0 0 0 0 0 0 0 0 ENERGY: 441800 3906.7552 6594.8829 5432.5166 1225.2524 -42.4512 -1297.1871 0.0000 36580.1301 7233.9644 59633.8633 300.8012 52399.8989 59699.9591 301.0121 PRESSURE: 441900 0 0 0 0 0 0 0 0 0 GPRESSURE: 441900 0 0 0 0 0 0 0 0 0 PRESSAVG: 441900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441900 0 0 0 0 0 0 0 0 0 ENERGY: 441900 3833.6218 6584.5228 5421.4708 1290.9186 -42.9277 -1326.5276 0.0000 36599.9016 7167.5912 59528.5713 298.0413 52360.9802 59596.0350 298.9337 PRESSURE: 442000 0 0 0 0 0 0 0 0 0 GPRESSURE: 442000 0 0 0 0 0 0 0 0 0 PRESSAVG: 442000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442000 0 0 0 0 0 0 0 0 0 TIMING: 442000 CPU: 8972.74, 0.0193848/step Wall: 9012.37, 0.0194516/step, 0.324193 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 442000 3818.8365 6637.3450 5438.1150 1180.8120 -42.9993 -1347.8642 0.0000 36598.9472 7180.7114 59463.9036 298.5869 52283.1922 59529.3806 296.9781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 442000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 442000 WRITING COORDINATES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 442100 0 0 0 0 0 0 0 0 0 GPRESSURE: 442100 0 0 0 0 0 0 0 0 0 PRESSAVG: 442100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442100 0 0 0 0 0 0 0 0 0 ENERGY: 442100 3911.4642 6612.3796 5403.0943 1218.8851 -42.7147 -1261.3027 0.0000 36591.9901 7142.3486 59576.1445 296.9917 52433.7959 59635.0197 298.0984 PRESSURE: 442200 0 0 0 0 0 0 0 0 0 GPRESSURE: 442200 0 0 0 0 0 0 0 0 0 PRESSAVG: 442200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442200 0 0 0 0 0 0 0 0 0 ENERGY: 442200 3915.9495 6651.3638 5434.8711 1229.6523 -41.6805 -1281.1669 0.0000 36590.2398 7087.0011 59586.2300 294.6902 52499.2290 59645.1409 300.4430 PRESSURE: 442300 0 0 0 0 0 0 0 0 0 GPRESSURE: 442300 0 0 0 0 0 0 0 0 0 PRESSAVG: 442300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442300 0 0 0 0 0 0 0 0 0 ENERGY: 442300 3912.1842 6652.0553 5446.4810 1231.7399 -43.0304 -1344.4135 0.0000 36639.8745 7163.8207 59658.7119 297.8845 52494.8911 59722.1240 299.1763 PRESSURE: 442400 0 0 0 0 0 0 0 0 0 GPRESSURE: 442400 0 0 0 0 0 0 0 0 0 PRESSAVG: 442400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442400 0 0 0 0 0 0 0 0 0 ENERGY: 442400 3878.9435 6647.0893 5392.5479 1244.5333 -44.7122 -1302.6226 0.0000 36635.7799 7293.8579 59745.4169 303.2917 52451.5591 59809.2652 301.3537 PRESSURE: 442500 0 0 0 0 0 0 0 0 0 GPRESSURE: 442500 0 0 0 0 0 0 0 0 0 PRESSAVG: 442500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442500 0 0 0 0 0 0 0 0 0 ENERGY: 442500 3847.1309 6655.2271 5452.3088 1213.0126 -42.6572 -1264.0496 0.0000 36616.9174 7107.4730 59585.3631 295.5415 52477.8901 59649.0303 300.2508 PRESSURE: 442600 0 0 0 0 0 0 0 0 0 GPRESSURE: 442600 0 0 0 0 0 0 0 0 0 PRESSAVG: 442600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442600 0 0 0 0 0 0 0 0 0 ENERGY: 442600 3904.5381 6590.9065 5437.1907 1241.5989 -44.7820 -1311.1292 0.0000 36630.4118 7184.0002 59632.7350 298.7236 52448.7347 59691.4150 299.3639 PRESSURE: 442700 0 0 0 0 0 0 0 0 0 GPRESSURE: 442700 0 0 0 0 0 0 0 0 0 PRESSAVG: 442700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442700 0 0 0 0 0 0 0 0 0 ENERGY: 442700 3919.8002 6501.2783 5446.4242 1307.1342 -44.2263 -1299.4075 0.0000 36619.2293 7083.7264 59533.9589 294.5541 52450.2324 59594.4808 299.5033 PRESSURE: 442800 0 0 0 0 0 0 0 0 0 GPRESSURE: 442800 0 0 0 0 0 0 0 0 0 PRESSAVG: 442800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442800 0 0 0 0 0 0 0 0 0 ENERGY: 442800 3945.6702 6529.3925 5397.7491 1240.6905 -45.9280 -1380.9265 0.0000 36642.0627 7189.5130 59518.2235 298.9529 52328.7105 59580.5426 298.2845 PRESSURE: 442900 0 0 0 0 0 0 0 0 0 GPRESSURE: 442900 0 0 0 0 0 0 0 0 0 PRESSAVG: 442900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442900 0 0 0 0 0 0 0 0 0 ENERGY: 442900 3930.9538 6544.0846 5438.5149 1242.4014 -44.2513 -1347.3655 0.0000 36627.6412 7179.7213 59571.7003 298.5457 52391.9790 59629.5061 298.1485 PRESSURE: 443000 0 0 0 0 0 0 0 0 0 GPRESSURE: 443000 0 0 0 0 0 0 0 0 0 PRESSAVG: 443000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443000 0 0 0 0 0 0 0 0 0 TIMING: 443000 CPU: 8992.14, 0.0194021/step Wall: 9031.86, 0.0194892/step, 0.319407 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 443000 3855.7841 6569.5577 5418.9510 1224.3612 -46.3607 -1311.8615 0.0000 36636.3091 7206.8361 59553.5770 299.6732 52346.7409 59620.4358 298.6777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 443000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 443000 WRITING COORDINATES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 443100 0 0 0 0 0 0 0 0 0 GPRESSURE: 443100 0 0 0 0 0 0 0 0 0 PRESSAVG: 443100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443100 0 0 0 0 0 0 0 0 0 ENERGY: 443100 3934.6865 6567.3113 5374.9947 1247.9965 -44.6329 -1302.9794 0.0000 36637.3679 7129.2490 59543.9936 296.4470 52414.7446 59606.8601 297.2225 PRESSURE: 443200 0 0 0 0 0 0 0 0 0 GPRESSURE: 443200 0 0 0 0 0 0 0 0 0 PRESSAVG: 443200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443200 0 0 0 0 0 0 0 0 0 ENERGY: 443200 3818.4555 6718.0150 5449.6712 1199.6965 -45.2609 -1275.2627 0.0000 36638.0948 7083.3238 59586.7332 294.5373 52503.4094 59645.9757 297.9889 PRESSURE: 443300 0 0 0 0 0 0 0 0 0 GPRESSURE: 443300 0 0 0 0 0 0 0 0 0 PRESSAVG: 443300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443300 0 0 0 0 0 0 0 0 0 ENERGY: 443300 3880.8154 6696.6754 5393.2362 1201.0569 -46.0329 -1397.8203 0.0000 36644.0646 7240.5488 59612.5442 301.0750 52371.9953 59677.1426 298.6749 PRESSURE: 443400 0 0 0 0 0 0 0 0 0 GPRESSURE: 443400 0 0 0 0 0 0 0 0 0 PRESSAVG: 443400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443400 0 0 0 0 0 0 0 0 0 ENERGY: 443400 3880.0964 6656.9445 5382.3503 1235.6959 -45.8665 -1290.2251 0.0000 36639.8050 7185.7796 59644.5802 298.7976 52458.8005 59703.5039 299.9690 PRESSURE: 443500 0 0 0 0 0 0 0 0 0 GPRESSURE: 443500 0 0 0 0 0 0 0 0 0 PRESSAVG: 443500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443500 0 0 0 0 0 0 0 0 0 ENERGY: 443500 3895.7829 6455.0739 5398.4235 1254.4534 -44.4659 -1267.3601 0.0000 36633.9336 7172.2694 59498.1108 298.2358 52325.8414 59561.2960 299.5249 PRESSURE: 443600 0 0 0 0 0 0 0 0 0 GPRESSURE: 443600 0 0 0 0 0 0 0 0 0 PRESSAVG: 443600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443600 0 0 0 0 0 0 0 0 0 ENERGY: 443600 3825.6580 6625.2325 5439.3729 1218.9247 -44.2101 -1321.3264 0.0000 36647.3930 7197.0096 59588.0541 299.2646 52391.0445 59646.9380 298.1998 PRESSURE: 443700 0 0 0 0 0 0 0 0 0 GPRESSURE: 443700 0 0 0 0 0 0 0 0 0 PRESSAVG: 443700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443700 0 0 0 0 0 0 0 0 0 ENERGY: 443700 3877.5400 6688.3624 5377.0781 1226.5638 -41.7343 -1336.8562 0.0000 36632.9127 7160.9527 59584.8191 297.7653 52423.8664 59652.5400 299.9183 PRESSURE: 443800 0 0 0 0 0 0 0 0 0 GPRESSURE: 443800 0 0 0 0 0 0 0 0 0 PRESSAVG: 443800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443800 0 0 0 0 0 0 0 0 0 ENERGY: 443800 3853.1997 6513.3637 5376.2944 1243.1428 -42.3191 -1298.9770 0.0000 36622.0782 7171.3999 59438.1827 298.1997 52266.7828 59504.1150 297.9493 PRESSURE: 443900 0 0 0 0 0 0 0 0 0 GPRESSURE: 443900 0 0 0 0 0 0 0 0 0 PRESSAVG: 443900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443900 0 0 0 0 0 0 0 0 0 ENERGY: 443900 3902.2975 6596.2049 5437.3026 1197.3526 -41.4519 -1303.7437 0.0000 36604.5727 7071.2656 59463.8002 294.0359 52392.5346 59527.8559 295.9072 PRESSURE: 444000 0 0 0 0 0 0 0 0 0 GPRESSURE: 444000 0 0 0 0 0 0 0 0 0 PRESSAVG: 444000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444000 0 0 0 0 0 0 0 0 0 TIMING: 444000 CPU: 9011.56, 0.0194195/step Wall: 9051.38, 0.0195197/step, 0.314484 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 444000 3862.6452 6544.3464 5396.2204 1234.9842 -41.3510 -1249.8416 0.0000 36588.7274 7121.7634 59457.4943 296.1357 52335.7309 59513.8023 297.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 444000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 444000 WRITING COORDINATES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 444100 0 0 0 0 0 0 0 0 0 GPRESSURE: 444100 0 0 0 0 0 0 0 0 0 PRESSAVG: 444100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444100 0 0 0 0 0 0 0 0 0 ENERGY: 444100 3860.8170 6586.3238 5390.2586 1219.1935 -43.6026 -1331.1358 0.0000 36624.1203 7184.6776 59490.6524 298.7518 52305.9747 59553.1103 296.5618 PRESSURE: 444200 0 0 0 0 0 0 0 0 0 GPRESSURE: 444200 0 0 0 0 0 0 0 0 0 PRESSAVG: 444200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444200 0 0 0 0 0 0 0 0 0 ENERGY: 444200 3835.9375 6504.1374 5338.6475 1251.0978 -44.1613 -1317.2759 0.0000 36629.6777 7221.6214 59419.6821 300.2880 52198.0607 59487.6015 297.8384 LDB: ============= START OF LOAD BALANCING ============== 9057.36 LDB: ============== END OF LOAD BALANCING =============== 9057.36 LDB: =============== DONE WITH MIGRATION ================ 9057.36 PRESSURE: 444300 0 0 0 0 0 0 0 0 0 GPRESSURE: 444300 0 0 0 0 0 0 0 0 0 PRESSAVG: 444300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444300 0 0 0 0 0 0 0 0 0 ENERGY: 444300 3825.4578 6679.8472 5369.7862 1212.6804 -43.7398 -1389.7289 0.0000 36636.9233 7109.1399 59400.3662 295.6108 52291.2262 59468.8211 295.5594 LDB: ============= START OF LOAD BALANCING ============== 9059.33 LDB: ============== END OF LOAD BALANCING =============== 9059.33 LDB: =============== DONE WITH MIGRATION ================ 9059.33 PRESSURE: 444400 0 0 0 0 0 0 0 0 0 GPRESSURE: 444400 0 0 0 0 0 0 0 0 0 PRESSAVG: 444400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444400 0 0 0 0 0 0 0 0 0 ENERGY: 444400 3878.7369 6566.1919 5383.5204 1196.0540 -40.9451 -1299.5152 0.0000 36653.3597 7181.7023 59519.1048 298.6281 52337.4025 59574.3130 296.8292 PRESSURE: 444500 0 0 0 0 0 0 0 0 0 GPRESSURE: 444500 0 0 0 0 0 0 0 0 0 PRESSAVG: 444500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444500 0 0 0 0 0 0 0 0 0 ENERGY: 444500 3918.9583 6554.0512 5385.3468 1229.8421 -42.6843 -1303.8245 0.0000 36640.7797 7171.6452 59554.1145 298.2099 52382.4693 59618.7850 298.8428 PRESSURE: 444600 0 0 0 0 0 0 0 0 0 GPRESSURE: 444600 0 0 0 0 0 0 0 0 0 PRESSAVG: 444600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444600 0 0 0 0 0 0 0 0 0 ENERGY: 444600 3982.7661 6658.0689 5428.5179 1202.1846 -42.4897 -1396.0660 0.0000 36622.5608 7166.3307 59621.8731 297.9889 52455.5425 59682.6071 299.2988 PRESSURE: 444700 0 0 0 0 0 0 0 0 0 GPRESSURE: 444700 0 0 0 0 0 0 0 0 0 PRESSAVG: 444700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444700 0 0 0 0 0 0 0 0 0 ENERGY: 444700 3860.9048 6523.0594 5441.6071 1224.4612 -41.8289 -1305.7354 0.0000 36614.0259 7142.6969 59459.1910 297.0062 52316.4941 59518.9596 299.4280 PRESSURE: 444800 0 0 0 0 0 0 0 0 0 GPRESSURE: 444800 0 0 0 0 0 0 0 0 0 PRESSAVG: 444800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444800 0 0 0 0 0 0 0 0 0 ENERGY: 444800 3890.3793 6635.6117 5456.5080 1221.2774 -41.7222 -1360.7949 0.0000 36607.1287 7077.9356 59486.3236 294.3133 52408.3880 59548.1116 297.1482 PRESSURE: 444900 0 0 0 0 0 0 0 0 0 GPRESSURE: 444900 0 0 0 0 0 0 0 0 0 PRESSAVG: 444900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444900 0 0 0 0 0 0 0 0 0 ENERGY: 444900 3797.1590 6651.2026 5436.2885 1234.3863 -40.2186 -1278.9192 0.0000 36619.2592 7049.6242 59468.7819 293.1360 52419.1578 59526.6698 298.1741 PRESSURE: 445000 0 0 0 0 0 0 0 0 0 GPRESSURE: 445000 0 0 0 0 0 0 0 0 0 PRESSAVG: 445000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445000 0 0 0 0 0 0 0 0 0 TIMING: 445000 CPU: 9031, 0.0194445/step Wall: 9070.91, 0.019526/step, 0.309162 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 445000 3909.8898 6636.8365 5436.0972 1186.9461 -42.8922 -1303.8506 0.0000 36609.3422 7076.7525 59509.1214 294.2641 52432.3689 59566.0676 296.9086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 445100 0 0 0 0 0 0 0 0 0 GPRESSURE: 445100 0 0 0 0 0 0 0 0 0 PRESSAVG: 445100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445100 0 0 0 0 0 0 0 0 0 ENERGY: 445100 3938.3813 6623.9071 5459.6881 1223.3252 -43.6593 -1351.3641 0.0000 36613.8542 7128.0918 59592.2243 296.3989 52464.1325 59652.8071 298.8729 PRESSURE: 445200 0 0 0 0 0 0 0 0 0 GPRESSURE: 445200 0 0 0 0 0 0 0 0 0 PRESSAVG: 445200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445200 0 0 0 0 0 0 0 0 0 ENERGY: 445200 3914.4465 6580.1288 5451.1466 1244.0830 -43.6773 -1303.5742 0.0000 36591.6193 7199.6030 59633.7757 299.3724 52434.1727 59692.8391 299.8501 PRESSURE: 445300 0 0 0 0 0 0 0 0 0 GPRESSURE: 445300 0 0 0 0 0 0 0 0 0 PRESSAVG: 445300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445300 0 0 0 0 0 0 0 0 0 ENERGY: 445300 3868.9201 6687.7776 5436.4627 1228.2770 -43.5764 -1309.8985 0.0000 36588.2737 7098.6265 59554.8626 295.1736 52456.2361 59616.9249 298.7471 PRESSURE: 445400 0 0 0 0 0 0 0 0 0 GPRESSURE: 445400 0 0 0 0 0 0 0 0 0 PRESSAVG: 445400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445400 0 0 0 0 0 0 0 0 0 ENERGY: 445400 3812.6259 6698.9438 5466.9026 1234.7979 -42.2946 -1308.3864 0.0000 36566.0319 7133.7328 59562.3538 296.6334 52428.6211 59625.5005 298.3179 PRESSURE: 445500 0 0 0 0 0 0 0 0 0 GPRESSURE: 445500 0 0 0 0 0 0 0 0 0 PRESSAVG: 445500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445500 0 0 0 0 0 0 0 0 0 ENERGY: 445500 3926.6106 6571.8924 5439.3176 1219.8895 -43.0391 -1333.7520 0.0000 36574.5400 7205.4432 59560.9023 299.6153 52355.4591 59623.5168 299.0382 PRESSURE: 445600 0 0 0 0 0 0 0 0 0 GPRESSURE: 445600 0 0 0 0 0 0 0 0 0 PRESSAVG: 445600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445600 0 0 0 0 0 0 0 0 0 ENERGY: 445600 3888.5074 6625.9696 5459.4923 1212.8855 -43.6846 -1346.4650 0.0000 36586.0615 7093.6152 59476.3819 294.9653 52382.7667 59545.1076 298.7835 PRESSURE: 445700 0 0 0 0 0 0 0 0 0 GPRESSURE: 445700 0 0 0 0 0 0 0 0 0 PRESSAVG: 445700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445700 0 0 0 0 0 0 0 0 0 ENERGY: 445700 3828.7766 6642.1872 5445.3916 1275.6497 -42.9376 -1283.4000 0.0000 36588.9231 7099.0590 59553.6496 295.1916 52454.5906 59620.2652 296.9188 PRESSURE: 445800 0 0 0 0 0 0 0 0 0 GPRESSURE: 445800 0 0 0 0 0 0 0 0 0 PRESSAVG: 445800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445800 0 0 0 0 0 0 0 0 0 ENERGY: 445800 3818.4841 6614.7799 5393.7181 1216.1193 -43.4845 -1312.2803 0.0000 36601.2084 7185.6443 59474.1894 298.7920 52288.5451 59543.9987 297.5718 PRESSURE: 445900 0 0 0 0 0 0 0 0 0 GPRESSURE: 445900 0 0 0 0 0 0 0 0 0 PRESSAVG: 445900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445900 0 0 0 0 0 0 0 0 0 ENERGY: 445900 3899.6617 6585.1120 5437.3806 1226.3994 -41.9350 -1344.1547 0.0000 36617.8174 7215.6575 59595.9389 300.0400 52380.2814 59660.2967 297.6759 PRESSURE: 446000 0 0 0 0 0 0 0 0 0 GPRESSURE: 446000 0 0 0 0 0 0 0 0 0 PRESSAVG: 446000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446000 0 0 0 0 0 0 0 0 0 TIMING: 446000 CPU: 9050.44, 0.0194368/step Wall: 9090.41, 0.0195036/step, 0.30339 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 446000 3852.5889 6575.4824 5438.3808 1238.1540 -41.8586 -1306.5004 0.0000 36632.1069 7192.9501 59581.3041 299.0958 52388.3540 59645.2698 299.1011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 446000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 446000 WRITING COORDINATES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446100 0 0 0 0 0 0 0 0 0 GPRESSURE: 446100 0 0 0 0 0 0 0 0 0 PRESSAVG: 446100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446100 0 0 0 0 0 0 0 0 0 ENERGY: 446100 3899.8515 6538.6278 5456.4130 1240.0599 -42.8678 -1278.7075 0.0000 36613.5097 7145.0539 59571.9406 297.1042 52426.8867 59634.1362 299.5027 PRESSURE: 446200 0 0 0 0 0 0 0 0 0 GPRESSURE: 446200 0 0 0 0 0 0 0 0 0 PRESSAVG: 446200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446200 0 0 0 0 0 0 0 0 0 ENERGY: 446200 3814.8480 6557.1038 5434.9861 1245.7875 -40.3080 -1237.7243 0.0000 36609.8788 7217.1789 59601.7508 300.1033 52384.5718 59660.5493 298.9192 PRESSURE: 446300 0 0 0 0 0 0 0 0 0 GPRESSURE: 446300 0 0 0 0 0 0 0 0 0 PRESSAVG: 446300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446300 0 0 0 0 0 0 0 0 0 ENERGY: 446300 3830.1188 6570.8332 5472.4784 1224.4660 -41.4611 -1290.3509 0.0000 36599.3220 7137.5792 59502.9855 296.7934 52365.4064 59569.9699 298.2354 PRESSURE: 446400 0 0 0 0 0 0 0 0 0 GPRESSURE: 446400 0 0 0 0 0 0 0 0 0 PRESSAVG: 446400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446400 0 0 0 0 0 0 0 0 0 ENERGY: 446400 3899.3231 6675.3860 5432.1662 1235.3762 -41.5886 -1370.0266 0.0000 36630.0265 7071.8546 59532.5173 294.0604 52460.6627 59594.4741 298.7548 PRESSURE: 446500 0 0 0 0 0 0 0 0 0 GPRESSURE: 446500 0 0 0 0 0 0 0 0 0 PRESSAVG: 446500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446500 0 0 0 0 0 0 0 0 0 ENERGY: 446500 3954.0752 6637.2734 5377.1399 1223.5646 -41.7992 -1353.9606 0.0000 36620.1909 7169.3263 59585.8106 298.1135 52416.4843 59647.1383 298.4387 PRESSURE: 446600 0 0 0 0 0 0 0 0 0 GPRESSURE: 446600 0 0 0 0 0 0 0 0 0 PRESSAVG: 446600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446600 0 0 0 0 0 0 0 0 0 ENERGY: 446600 3902.9979 6609.9915 5418.3953 1233.0726 -42.8654 -1425.4805 0.0000 36643.2989 7163.6962 59503.1065 297.8794 52339.4103 59566.0160 297.6514 PRESSURE: 446700 0 0 0 0 0 0 0 0 0 GPRESSURE: 446700 0 0 0 0 0 0 0 0 0 PRESSAVG: 446700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446700 0 0 0 0 0 0 0 0 0 ENERGY: 446700 3940.3665 6627.0351 5419.0790 1213.7462 -40.9180 -1365.0455 0.0000 36618.6271 7143.7450 59556.6353 297.0497 52412.8904 59612.3351 297.8227 PRESSURE: 446800 0 0 0 0 0 0 0 0 0 GPRESSURE: 446800 0 0 0 0 0 0 0 0 0 PRESSAVG: 446800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446800 0 0 0 0 0 0 0 0 0 ENERGY: 446800 3900.6801 6600.1221 5443.2922 1228.2263 -41.5457 -1346.2468 0.0000 36605.2479 7267.5096 59657.2857 302.1961 52389.7761 59726.7671 299.7039 PRESSURE: 446900 0 0 0 0 0 0 0 0 0 GPRESSURE: 446900 0 0 0 0 0 0 0 0 0 PRESSAVG: 446900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446900 0 0 0 0 0 0 0 0 0 ENERGY: 446900 3885.2102 6596.8783 5393.3594 1201.3582 -42.5061 -1241.0231 0.0000 36587.1228 7330.5037 59710.9035 304.8155 52380.3998 59771.8480 301.6608 PRESSURE: 447000 0 0 0 0 0 0 0 0 0 GPRESSURE: 447000 0 0 0 0 0 0 0 0 0 PRESSAVG: 447000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447000 0 0 0 0 0 0 0 0 0 TIMING: 447000 CPU: 9069.92, 0.0194782/step Wall: 9109.97, 0.019564/step, 0.298895 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 447000 3920.3839 6627.1168 5384.3869 1255.6482 -44.5725 -1339.7714 0.0000 36602.9837 7270.8880 59677.0636 302.3366 52406.1756 59741.5851 301.1989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 447000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 447000 WRITING COORDINATES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 447100 0 0 0 0 0 0 0 0 0 GPRESSURE: 447100 0 0 0 0 0 0 0 0 0 PRESSAVG: 447100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447100 0 0 0 0 0 0 0 0 0 ENERGY: 447100 3832.3699 6571.1272 5429.9619 1210.0064 -41.7448 -1266.3625 0.0000 36615.6475 7341.3358 59692.3414 305.2659 52351.0056 59761.1521 301.2609 PRESSURE: 447200 0 0 0 0 0 0 0 0 0 GPRESSURE: 447200 0 0 0 0 0 0 0 0 0 PRESSAVG: 447200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447200 0 0 0 0 0 0 0 0 0 ENERGY: 447200 3917.9139 6601.2552 5399.0506 1202.7256 -40.8202 -1314.3817 0.0000 36610.8694 7316.9586 59693.5714 304.2523 52376.6128 59762.7136 302.4566 PRESSURE: 447300 0 0 0 0 0 0 0 0 0 GPRESSURE: 447300 0 0 0 0 0 0 0 0 0 PRESSAVG: 447300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447300 0 0 0 0 0 0 0 0 0 ENERGY: 447300 3889.8524 6646.9298 5437.4205 1249.2499 -41.8025 -1318.4780 0.0000 36627.4108 7252.9811 59743.5640 301.5920 52490.5829 59804.5079 301.9516 PRESSURE: 447400 0 0 0 0 0 0 0 0 0 GPRESSURE: 447400 0 0 0 0 0 0 0 0 0 PRESSAVG: 447400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447400 0 0 0 0 0 0 0 0 0 ENERGY: 447400 3866.5865 6605.0716 5408.9670 1241.7421 -44.3811 -1348.8846 0.0000 36659.1134 7397.5734 59785.7882 307.6044 52388.2148 59849.3862 303.3424 PRESSURE: 447500 0 0 0 0 0 0 0 0 0 GPRESSURE: 447500 0 0 0 0 0 0 0 0 0 PRESSAVG: 447500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447500 0 0 0 0 0 0 0 0 0 ENERGY: 447500 3918.0274 6623.9777 5438.1364 1234.4686 -42.7831 -1266.7410 0.0000 36650.0742 7157.9800 59713.1401 297.6417 52555.1602 59772.9272 303.0674 PRESSURE: 447600 0 0 0 0 0 0 0 0 0 GPRESSURE: 447600 0 0 0 0 0 0 0 0 0 PRESSAVG: 447600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447600 0 0 0 0 0 0 0 0 0 ENERGY: 447600 3905.0197 6671.0804 5472.1537 1217.4780 -44.0213 -1310.4386 0.0000 36639.9869 7081.7515 59633.0104 294.4719 52551.2589 59696.6301 299.9595 PRESSURE: 447700 0 0 0 0 0 0 0 0 0 GPRESSURE: 447700 0 0 0 0 0 0 0 0 0 PRESSAVG: 447700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447700 0 0 0 0 0 0 0 0 0 ENERGY: 447700 3906.6003 6554.6555 5429.7443 1235.1501 -41.2504 -1320.3730 0.0000 36633.2668 7186.8392 59584.6328 298.8417 52397.7936 59648.0537 298.3581 PRESSURE: 447800 0 0 0 0 0 0 0 0 0 GPRESSURE: 447800 0 0 0 0 0 0 0 0 0 PRESSAVG: 447800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447800 0 0 0 0 0 0 0 0 0 ENERGY: 447800 3850.8496 6512.6133 5410.4228 1227.9788 -41.7708 -1265.0686 0.0000 36601.2031 7296.1887 59592.4170 303.3886 52296.2282 59655.0386 299.0187 PRESSURE: 447900 0 0 0 0 0 0 0 0 0 GPRESSURE: 447900 0 0 0 0 0 0 0 0 0 PRESSAVG: 447900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447900 0 0 0 0 0 0 0 0 0 ENERGY: 447900 3957.2479 6670.1331 5431.5328 1203.4311 -41.8400 -1387.8360 0.0000 36594.1930 7215.9837 59642.8457 300.0536 52426.8620 59703.5502 300.4425 PRESSURE: 448000 0 0 0 0 0 0 0 0 0 GPRESSURE: 448000 0 0 0 0 0 0 0 0 0 PRESSAVG: 448000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448000 0 0 0 0 0 0 0 0 0 TIMING: 448000 CPU: 9089.33, 0.0194127/step Wall: 9129.48, 0.0195085/step, 0.292627 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 448000 3923.5014 6474.7749 5398.3999 1225.6331 -40.5454 -1271.4286 0.0000 36625.1121 7299.6229 59635.0704 303.5314 52335.4475 59702.2424 299.9816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 448000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 448000 WRITING COORDINATES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 448100 0 0 0 0 0 0 0 0 0 GPRESSURE: 448100 0 0 0 0 0 0 0 0 0 PRESSAVG: 448100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448100 0 0 0 0 0 0 0 0 0 ENERGY: 448100 3876.1506 6648.4819 5469.5974 1222.1100 -42.5014 -1315.4507 0.0000 36617.8215 7282.4173 59758.6266 302.8160 52476.2093 59823.8863 301.2190 PRESSURE: 448200 0 0 0 0 0 0 0 0 0 GPRESSURE: 448200 0 0 0 0 0 0 0 0 0 PRESSAVG: 448200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448200 0 0 0 0 0 0 0 0 0 ENERGY: 448200 3899.0397 6615.6140 5431.4600 1225.9339 -41.6403 -1282.8647 0.0000 36619.5736 7276.6657 59743.7818 302.5768 52467.1161 59805.4002 302.8401 LDB: ============= START OF LOAD BALANCING ============== 9135.45 LDB: ============== END OF LOAD BALANCING =============== 9135.45 LDB: =============== DONE WITH MIGRATION ================ 9135.45 PRESSURE: 448300 0 0 0 0 0 0 0 0 0 GPRESSURE: 448300 0 0 0 0 0 0 0 0 0 PRESSAVG: 448300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448300 0 0 0 0 0 0 0 0 0 ENERGY: 448300 3947.4384 6617.9273 5419.9453 1224.0223 -41.8600 -1295.0009 0.0000 36609.0706 7344.6720 59826.2150 305.4047 52481.5430 59886.0283 303.2071 LDB: ============= START OF LOAD BALANCING ============== 9137.41 LDB: ============== END OF LOAD BALANCING =============== 9137.41 LDB: =============== DONE WITH MIGRATION ================ 9137.41 PRESSURE: 448400 0 0 0 0 0 0 0 0 0 GPRESSURE: 448400 0 0 0 0 0 0 0 0 0 PRESSAVG: 448400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448400 0 0 0 0 0 0 0 0 0 ENERGY: 448400 3967.2725 6615.6649 5411.9434 1254.5882 -41.6596 -1273.7655 0.0000 36609.1021 7287.9847 59831.1308 303.0475 52543.1461 59899.3593 303.1560 PRESSURE: 448500 0 0 0 0 0 0 0 0 0 GPRESSURE: 448500 0 0 0 0 0 0 0 0 0 PRESSAVG: 448500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448500 0 0 0 0 0 0 0 0 0 ENERGY: 448500 3945.0944 6612.8797 5404.3228 1253.0666 -42.2603 -1269.4942 0.0000 36602.8664 7273.1159 59779.5913 302.4292 52506.4754 59838.6988 304.3156 PRESSURE: 448600 0 0 0 0 0 0 0 0 0 GPRESSURE: 448600 0 0 0 0 0 0 0 0 0 PRESSAVG: 448600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448600 0 0 0 0 0 0 0 0 0 ENERGY: 448600 3919.7089 6660.3691 5459.3369 1221.6033 -41.6644 -1283.9207 0.0000 36605.5704 7215.8520 59756.8555 300.0481 52541.0034 59812.5696 303.6892 PRESSURE: 448700 0 0 0 0 0 0 0 0 0 GPRESSURE: 448700 0 0 0 0 0 0 0 0 0 PRESSAVG: 448700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448700 0 0 0 0 0 0 0 0 0 ENERGY: 448700 3915.1173 6763.6264 5432.5646 1198.8633 -41.1018 -1383.2417 0.0000 36629.3587 7132.5591 59647.7458 296.5846 52515.1867 59716.2851 300.3984 PRESSURE: 448800 0 0 0 0 0 0 0 0 0 GPRESSURE: 448800 0 0 0 0 0 0 0 0 0 PRESSAVG: 448800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448800 0 0 0 0 0 0 0 0 0 ENERGY: 448800 3921.4086 6546.4737 5389.8927 1272.2683 -41.7502 -1229.9600 0.0000 36651.3854 7156.2871 59666.0056 297.5713 52509.7185 59726.6954 300.3435 PRESSURE: 448900 0 0 0 0 0 0 0 0 0 GPRESSURE: 448900 0 0 0 0 0 0 0 0 0 PRESSAVG: 448900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448900 0 0 0 0 0 0 0 0 0 ENERGY: 448900 3936.4641 6636.7675 5387.4270 1222.2401 -41.7799 -1322.0995 0.0000 36648.3002 7187.2744 59654.5940 298.8598 52467.3195 59719.5003 300.0983 PRESSURE: 449000 0 0 0 0 0 0 0 0 0 GPRESSURE: 449000 0 0 0 0 0 0 0 0 0 PRESSAVG: 449000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449000 0 0 0 0 0 0 0 0 0 TIMING: 449000 CPU: 9108.76, 0.019432/step Wall: 9148.98, 0.0194961/step, 0.287025 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 449000 3888.9775 6626.5641 5416.0123 1198.2740 -40.9211 -1256.7124 0.0000 36643.7099 7213.5182 59689.4224 299.9510 52475.9043 59753.2214 300.9030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 449000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 449000 WRITING COORDINATES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 449100 0 0 0 0 0 0 0 0 0 GPRESSURE: 449100 0 0 0 0 0 0 0 0 0 PRESSAVG: 449100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449100 0 0 0 0 0 0 0 0 0 ENERGY: 449100 3891.1017 6636.1129 5395.2416 1227.2092 -42.8460 -1423.9218 0.0000 36674.7029 7231.4379 59589.0384 300.6962 52357.6004 59655.1133 299.5224 PRESSURE: 449200 0 0 0 0 0 0 0 0 0 GPRESSURE: 449200 0 0 0 0 0 0 0 0 0 PRESSAVG: 449200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449200 0 0 0 0 0 0 0 0 0 ENERGY: 449200 3931.6034 6684.1111 5373.9783 1194.1684 -42.0603 -1397.5149 0.0000 36684.7010 7218.5274 59647.5144 300.1593 52428.9870 59706.5128 300.3197 PRESSURE: 449300 0 0 0 0 0 0 0 0 0 GPRESSURE: 449300 0 0 0 0 0 0 0 0 0 PRESSAVG: 449300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449300 0 0 0 0 0 0 0 0 0 ENERGY: 449300 3914.5687 6517.0177 5421.7833 1273.0435 -44.0233 -1317.9305 0.0000 36635.9110 7227.7223 59628.0928 300.5417 52400.3705 59689.7906 300.4193 PRESSURE: 449400 0 0 0 0 0 0 0 0 0 GPRESSURE: 449400 0 0 0 0 0 0 0 0 0 PRESSAVG: 449400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449400 0 0 0 0 0 0 0 0 0 ENERGY: 449400 3907.9605 6653.1003 5423.6662 1226.6946 -43.2760 -1352.4804 0.0000 36620.2061 7198.3541 59634.2254 299.3205 52435.8713 59700.5337 299.9215 PRESSURE: 449500 0 0 0 0 0 0 0 0 0 GPRESSURE: 449500 0 0 0 0 0 0 0 0 0 PRESSAVG: 449500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449500 0 0 0 0 0 0 0 0 0 ENERGY: 449500 3888.3947 6659.8923 5384.2865 1200.0479 -44.3552 -1290.7543 0.0000 36636.0821 7217.8281 59651.4220 300.1303 52433.5939 59715.9107 299.4403 PRESSURE: 449600 0 0 0 0 0 0 0 0 0 GPRESSURE: 449600 0 0 0 0 0 0 0 0 0 PRESSAVG: 449600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449600 0 0 0 0 0 0 0 0 0 ENERGY: 449600 3939.9499 6583.5213 5434.5868 1228.8273 -44.7339 -1331.9333 0.0000 36633.4669 7202.1805 59645.8654 299.4796 52443.6850 59713.4844 301.0655 PRESSURE: 449700 0 0 0 0 0 0 0 0 0 GPRESSURE: 449700 0 0 0 0 0 0 0 0 0 PRESSAVG: 449700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449700 0 0 0 0 0 0 0 0 0 ENERGY: 449700 3877.8472 6661.8104 5392.0298 1255.4613 -44.0700 -1283.0250 0.0000 36607.3098 7140.5729 59607.9366 296.9178 52467.3636 59669.0253 299.1481 PRESSURE: 449800 0 0 0 0 0 0 0 0 0 GPRESSURE: 449800 0 0 0 0 0 0 0 0 0 PRESSAVG: 449800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449800 0 0 0 0 0 0 0 0 0 ENERGY: 449800 3890.1275 6598.5824 5440.7452 1237.4571 -44.0664 -1238.6944 0.0000 36581.3774 7205.8411 59671.3700 299.6318 52465.5289 59731.6807 301.0744 PRESSURE: 449900 0 0 0 0 0 0 0 0 0 GPRESSURE: 449900 0 0 0 0 0 0 0 0 0 PRESSAVG: 449900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449900 0 0 0 0 0 0 0 0 0 ENERGY: 449900 3884.8358 6634.9433 5464.9537 1166.5783 -44.5621 -1305.6784 0.0000 36628.5254 7153.4691 59583.0651 297.4541 52429.5960 59643.5854 300.0201 PRESSURE: 450000 0 0 0 0 0 0 0 0 0 GPRESSURE: 450000 0 0 0 0 0 0 0 0 0 PRESSAVG: 450000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450000 0 0 0 0 0 0 0 0 0 TIMING: 450000 CPU: 9128.18, 0.019414/step Wall: 9168.46, 0.0194803/step, 0.281383 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450000 3978.5114 6621.7376 5420.6774 1209.8621 -41.8805 -1365.2198 0.0000 36619.9036 7145.8251 59589.4168 297.1362 52443.5917 59655.7330 299.1693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450100 0 0 0 0 0 0 0 0 0 GPRESSURE: 450100 0 0 0 0 0 0 0 0 0 PRESSAVG: 450100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450100 0 0 0 0 0 0 0 0 0 ENERGY: 450100 3920.7601 6572.7679 5433.0372 1205.4900 -42.6499 -1311.4208 0.0000 36632.1452 7110.0909 59520.2207 295.6503 52410.1298 59583.1552 297.7100 PRESSURE: 450200 0 0 0 0 0 0 0 0 0 GPRESSURE: 450200 0 0 0 0 0 0 0 0 0 PRESSAVG: 450200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450200 0 0 0 0 0 0 0 0 0 ENERGY: 450200 3946.8794 6557.7709 5439.2702 1248.7325 -43.5883 -1298.4577 0.0000 36612.6445 7183.3165 59646.5680 298.6952 52463.2515 59710.2097 298.7758 PRESSURE: 450300 0 0 0 0 0 0 0 0 0 GPRESSURE: 450300 0 0 0 0 0 0 0 0 0 PRESSAVG: 450300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450300 0 0 0 0 0 0 0 0 0 ENERGY: 450300 3905.6645 6612.7286 5455.4001 1175.1451 -44.3152 -1273.4611 0.0000 36595.8968 7238.9619 59666.0208 301.0090 52427.0588 59731.3655 301.3105 PRESSURE: 450400 0 0 0 0 0 0 0 0 0 GPRESSURE: 450400 0 0 0 0 0 0 0 0 0 PRESSAVG: 450400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450400 0 0 0 0 0 0 0 0 0 ENERGY: 450400 3942.2644 6609.2548 5404.9885 1215.8889 -43.0968 -1357.2285 0.0000 36630.0044 7287.4019 59689.4776 303.0233 52402.0757 59751.7618 301.7956 PRESSURE: 450500 0 0 0 0 0 0 0 0 0 GPRESSURE: 450500 0 0 0 0 0 0 0 0 0 PRESSAVG: 450500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450500 0 0 0 0 0 0 0 0 0 ENERGY: 450500 3902.2846 6667.5438 5410.7709 1210.2114 -44.3908 -1388.4081 0.0000 36659.2792 7279.1670 59696.4579 302.6808 52417.2909 59759.3332 301.0911 PRESSURE: 450600 0 0 0 0 0 0 0 0 0 GPRESSURE: 450600 0 0 0 0 0 0 0 0 0 PRESSAVG: 450600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450600 0 0 0 0 0 0 0 0 0 ENERGY: 450600 3940.5323 6614.9496 5395.2891 1237.1577 -44.2726 -1295.3482 0.0000 36647.4809 7193.2143 59689.0032 299.1068 52495.7889 59755.4453 300.6401 PRESSURE: 450700 0 0 0 0 0 0 0 0 0 GPRESSURE: 450700 0 0 0 0 0 0 0 0 0 PRESSAVG: 450700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450700 0 0 0 0 0 0 0 0 0 ENERGY: 450700 3818.9482 6629.2846 5450.3770 1251.7884 -43.7313 -1310.4828 0.0000 36616.6374 7226.1688 59638.9904 300.4771 52412.8216 59711.9164 299.4594 PRESSURE: 450800 0 0 0 0 0 0 0 0 0 GPRESSURE: 450800 0 0 0 0 0 0 0 0 0 PRESSAVG: 450800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450800 0 0 0 0 0 0 0 0 0 ENERGY: 450800 3849.0314 6671.0270 5449.7299 1185.1779 -43.6507 -1376.2838 0.0000 36632.6263 7225.0655 59592.7235 300.4312 52367.6580 59658.2976 300.6670 PRESSURE: 450900 0 0 0 0 0 0 0 0 0 GPRESSURE: 450900 0 0 0 0 0 0 0 0 0 PRESSAVG: 450900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450900 0 0 0 0 0 0 0 0 0 ENERGY: 450900 3818.2762 6539.0889 5439.4762 1263.1122 -42.9877 -1298.9632 0.0000 36598.1723 7236.2307 59552.4056 300.8955 52316.1749 59616.1805 298.6528 PRESSURE: 451000 0 0 0 0 0 0 0 0 0 GPRESSURE: 451000 0 0 0 0 0 0 0 0 0 PRESSAVG: 451000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451000 0 0 0 0 0 0 0 0 0 TIMING: 451000 CPU: 9147.64, 0.0194656/step Wall: 9188.04, 0.0195854/step, 0.27746 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 451000 3832.7822 6675.6238 5402.1289 1185.3927 -44.9323 -1372.5537 0.0000 36625.9539 7215.5218 59519.9174 300.0344 52304.3955 59590.6825 298.3535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 451000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 451000 WRITING COORDINATES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451100 0 0 0 0 0 0 0 0 0 GPRESSURE: 451100 0 0 0 0 0 0 0 0 0 PRESSAVG: 451100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451100 0 0 0 0 0 0 0 0 0 ENERGY: 451100 3922.2306 6651.1174 5445.3644 1220.7555 -45.5023 -1319.5174 0.0000 36615.4070 7183.9824 59673.8376 298.7229 52489.8552 59736.5001 299.3169 PRESSURE: 451200 0 0 0 0 0 0 0 0 0 GPRESSURE: 451200 0 0 0 0 0 0 0 0 0 PRESSAVG: 451200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451200 0 0 0 0 0 0 0 0 0 ENERGY: 451200 3911.6018 6508.5744 5455.4609 1237.7034 -44.2334 -1270.8146 0.0000 36615.7847 7257.2339 59671.3111 301.7688 52414.0773 59734.2625 301.2136 PRESSURE: 451300 0 0 0 0 0 0 0 0 0 GPRESSURE: 451300 0 0 0 0 0 0 0 0 0 PRESSAVG: 451300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451300 0 0 0 0 0 0 0 0 0 ENERGY: 451300 3874.6734 6598.4836 5470.9965 1214.5697 -44.8905 -1268.6621 0.0000 36634.4482 7206.9467 59686.5655 299.6778 52479.6188 59748.9329 301.2361 PRESSURE: 451400 0 0 0 0 0 0 0 0 0 GPRESSURE: 451400 0 0 0 0 0 0 0 0 0 PRESSAVG: 451400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451400 0 0 0 0 0 0 0 0 0 ENERGY: 451400 3889.2512 6728.4603 5426.8766 1188.6456 -45.0540 -1405.0933 0.0000 36656.2309 7177.2303 59616.5475 298.4421 52439.3172 59678.9717 300.5187 PRESSURE: 451500 0 0 0 0 0 0 0 0 0 GPRESSURE: 451500 0 0 0 0 0 0 0 0 0 PRESSAVG: 451500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451500 0 0 0 0 0 0 0 0 0 ENERGY: 451500 3854.7211 6620.4388 5437.2355 1241.2471 -43.6326 -1336.8536 0.0000 36657.4667 7177.7919 59608.4148 298.4655 52430.6230 59674.7959 299.1577 PRESSURE: 451600 0 0 0 0 0 0 0 0 0 GPRESSURE: 451600 0 0 0 0 0 0 0 0 0 PRESSAVG: 451600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451600 0 0 0 0 0 0 0 0 0 ENERGY: 451600 3912.8939 6659.5829 5348.8296 1230.2826 -46.5568 -1302.6999 0.0000 36640.4009 7232.9013 59675.6344 300.7570 52442.7331 59741.5083 300.9028 PRESSURE: 451700 0 0 0 0 0 0 0 0 0 GPRESSURE: 451700 0 0 0 0 0 0 0 0 0 PRESSAVG: 451700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451700 0 0 0 0 0 0 0 0 0 ENERGY: 451700 3811.4381 6705.0611 5374.0037 1212.7110 -45.7771 -1363.5590 0.0000 36629.5524 7285.1122 59608.5423 302.9280 52323.4301 59682.6429 299.6794 PRESSURE: 451800 0 0 0 0 0 0 0 0 0 GPRESSURE: 451800 0 0 0 0 0 0 0 0 0 PRESSAVG: 451800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451800 0 0 0 0 0 0 0 0 0 ENERGY: 451800 3840.5902 6623.1188 5400.2085 1214.9356 -43.5853 -1338.9299 0.0000 36643.5440 7221.0976 59560.9795 300.2662 52339.8820 59624.3503 299.3367 PRESSURE: 451900 0 0 0 0 0 0 0 0 0 GPRESSURE: 451900 0 0 0 0 0 0 0 0 0 PRESSAVG: 451900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451900 0 0 0 0 0 0 0 0 0 ENERGY: 451900 3839.8753 6672.0199 5385.7795 1236.2678 -44.1196 -1344.9489 0.0000 36656.5798 7253.8370 59655.2907 301.6276 52401.4537 59719.9500 299.4261 PRESSURE: 452000 0 0 0 0 0 0 0 0 0 GPRESSURE: 452000 0 0 0 0 0 0 0 0 0 PRESSAVG: 452000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452000 0 0 0 0 0 0 0 0 0 TIMING: 452000 CPU: 9167.06, 0.0194184/step Wall: 9207.54, 0.0194953/step, 0.270769 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 452000 3869.2023 6662.5923 5420.0594 1212.0205 -45.4114 -1271.7590 0.0000 36669.3422 7145.7343 59661.7806 297.1325 52516.0463 59724.0808 300.1412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 452000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 452000 WRITING COORDINATES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 452100 0 0 0 0 0 0 0 0 0 GPRESSURE: 452100 0 0 0 0 0 0 0 0 0 PRESSAVG: 452100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452100 0 0 0 0 0 0 0 0 0 ENERGY: 452100 3883.4645 6607.2118 5441.4757 1257.3216 -46.7594 -1353.6284 0.0000 36677.0513 7263.7557 59729.8929 302.0400 52466.1372 59789.8651 300.9899 PRESSURE: 452200 0 0 0 0 0 0 0 0 0 GPRESSURE: 452200 0 0 0 0 0 0 0 0 0 PRESSAVG: 452200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452200 0 0 0 0 0 0 0 0 0 ENERGY: 452200 3853.1443 6671.6850 5418.5891 1227.4290 -43.2553 -1287.4388 0.0000 36649.8797 7277.4234 59767.4565 302.6083 52490.0331 59827.5432 302.5012 LDB: ============= START OF LOAD BALANCING ============== 9213.5 LDB: ============== END OF LOAD BALANCING =============== 9213.5 LDB: =============== DONE WITH MIGRATION ================ 9213.51 PRESSURE: 452300 0 0 0 0 0 0 0 0 0 GPRESSURE: 452300 0 0 0 0 0 0 0 0 0 PRESSAVG: 452300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452300 0 0 0 0 0 0 0 0 0 ENERGY: 452300 3904.4342 6646.3242 5392.0634 1227.3124 -42.7857 -1287.1037 0.0000 36616.5411 7188.0484 59644.8344 298.8920 52456.7860 59710.1028 301.9732 LDB: ============= START OF LOAD BALANCING ============== 9215.46 LDB: ============== END OF LOAD BALANCING =============== 9215.46 LDB: =============== DONE WITH MIGRATION ================ 9215.46 PRESSURE: 452400 0 0 0 0 0 0 0 0 0 GPRESSURE: 452400 0 0 0 0 0 0 0 0 0 PRESSAVG: 452400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452400 0 0 0 0 0 0 0 0 0 ENERGY: 452400 3847.9080 6595.6066 5416.0292 1200.5073 -44.7518 -1348.1566 0.0000 36648.1689 7290.4564 59605.7681 303.1503 52315.3117 59670.4262 300.1187 PRESSURE: 452500 0 0 0 0 0 0 0 0 0 GPRESSURE: 452500 0 0 0 0 0 0 0 0 0 PRESSAVG: 452500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452500 0 0 0 0 0 0 0 0 0 ENERGY: 452500 3853.6934 6592.9562 5450.1415 1226.5177 -43.7334 -1323.0098 0.0000 36652.1531 7129.5372 59538.2559 296.4590 52408.7188 59604.3770 298.4682 PRESSURE: 452600 0 0 0 0 0 0 0 0 0 GPRESSURE: 452600 0 0 0 0 0 0 0 0 0 PRESSAVG: 452600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452600 0 0 0 0 0 0 0 0 0 ENERGY: 452600 3785.4842 6513.9665 5417.9026 1222.1393 -44.3955 -1332.4251 0.0000 36671.9372 7203.0132 59437.6225 299.5142 52234.6093 59509.5286 297.3889 PRESSURE: 452700 0 0 0 0 0 0 0 0 0 GPRESSURE: 452700 0 0 0 0 0 0 0 0 0 PRESSAVG: 452700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452700 0 0 0 0 0 0 0 0 0 ENERGY: 452700 3829.0227 6569.3292 5423.8006 1209.5167 -45.2842 -1311.2210 0.0000 36619.3575 7114.2922 59408.8136 295.8250 52294.5215 59464.7013 296.0010 PRESSURE: 452800 0 0 0 0 0 0 0 0 0 GPRESSURE: 452800 0 0 0 0 0 0 0 0 0 PRESSAVG: 452800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452800 0 0 0 0 0 0 0 0 0 ENERGY: 452800 3885.3453 6485.8352 5448.7819 1231.8411 -42.6683 -1305.3923 0.0000 36627.1247 7066.4845 59397.3521 293.8371 52330.8676 59465.6967 294.9385 PRESSURE: 452900 0 0 0 0 0 0 0 0 0 GPRESSURE: 452900 0 0 0 0 0 0 0 0 0 PRESSAVG: 452900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452900 0 0 0 0 0 0 0 0 0 ENERGY: 452900 3831.6255 6590.2742 5432.2712 1255.0180 -44.4963 -1408.0593 0.0000 36659.4341 7126.0364 59442.1038 296.3134 52316.0674 59507.8951 295.6193 PRESSURE: 453000 0 0 0 0 0 0 0 0 0 GPRESSURE: 453000 0 0 0 0 0 0 0 0 0 PRESSAVG: 453000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453000 0 0 0 0 0 0 0 0 0 TIMING: 453000 CPU: 9186.52, 0.019457/step Wall: 9227.15, 0.0196164/step, 0.267001 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 453000 3885.3704 6558.1692 5498.4268 1230.7751 -45.3168 -1333.9727 0.0000 36636.1169 7076.9186 59506.4875 294.2710 52429.5689 59567.4152 296.4809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 453000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 453000 WRITING COORDINATES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 453100 0 0 0 0 0 0 0 0 0 GPRESSURE: 453100 0 0 0 0 0 0 0 0 0 PRESSAVG: 453100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453100 0 0 0 0 0 0 0 0 0 ENERGY: 453100 3889.3709 6584.5796 5384.0161 1203.8254 -44.6915 -1330.3269 0.0000 36650.8824 7195.0230 59532.6791 299.1820 52337.6561 59596.7669 296.7541 PRESSURE: 453200 0 0 0 0 0 0 0 0 0 GPRESSURE: 453200 0 0 0 0 0 0 0 0 0 PRESSAVG: 453200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453200 0 0 0 0 0 0 0 0 0 ENERGY: 453200 3866.1477 6672.7683 5449.9618 1256.4719 -45.2034 -1280.6440 0.0000 36620.7649 7084.8546 59625.1217 294.6010 52540.2672 59684.9686 299.1050 PRESSURE: 453300 0 0 0 0 0 0 0 0 0 GPRESSURE: 453300 0 0 0 0 0 0 0 0 0 PRESSAVG: 453300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453300 0 0 0 0 0 0 0 0 0 ENERGY: 453300 3936.3602 6609.8241 5394.2962 1205.1542 -43.1427 -1361.9538 0.0000 36640.9232 7151.9666 59533.4280 297.3916 52381.4614 59597.7073 299.6512 PRESSURE: 453400 0 0 0 0 0 0 0 0 0 GPRESSURE: 453400 0 0 0 0 0 0 0 0 0 PRESSAVG: 453400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453400 0 0 0 0 0 0 0 0 0 ENERGY: 453400 3874.6569 6498.4649 5417.8863 1251.7528 -43.4332 -1216.7785 0.0000 36616.4990 7102.1920 59501.2402 295.3219 52399.0482 59560.7712 297.5490 PRESSURE: 453500 0 0 0 0 0 0 0 0 0 GPRESSURE: 453500 0 0 0 0 0 0 0 0 0 PRESSAVG: 453500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453500 0 0 0 0 0 0 0 0 0 ENERGY: 453500 3957.2655 6443.9272 5415.1666 1253.3580 -45.9204 -1337.1178 0.0000 36635.3627 7188.5875 59510.6293 298.9144 52322.0418 59574.8558 297.6056 PRESSURE: 453600 0 0 0 0 0 0 0 0 0 GPRESSURE: 453600 0 0 0 0 0 0 0 0 0 PRESSAVG: 453600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453600 0 0 0 0 0 0 0 0 0 ENERGY: 453600 3913.4767 6540.8400 5376.3444 1227.8543 -44.6734 -1342.6725 0.0000 36634.1295 7168.6637 59473.9627 298.0859 52305.2990 59536.1498 298.6354 PRESSURE: 453700 0 0 0 0 0 0 0 0 0 GPRESSURE: 453700 0 0 0 0 0 0 0 0 0 PRESSAVG: 453700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453700 0 0 0 0 0 0 0 0 0 ENERGY: 453700 3886.5898 6553.5703 5383.3322 1230.5488 -45.5747 -1325.6413 0.0000 36642.7171 7104.2780 59429.8203 295.4086 52325.5422 59493.0338 297.4215 PRESSURE: 453800 0 0 0 0 0 0 0 0 0 GPRESSURE: 453800 0 0 0 0 0 0 0 0 0 PRESSAVG: 453800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453800 0 0 0 0 0 0 0 0 0 ENERGY: 453800 3875.8699 6615.7703 5425.2534 1248.9997 -44.9306 -1375.1184 0.0000 36662.2854 7088.4691 59496.5988 294.7513 52408.1297 59559.6797 297.0850 PRESSURE: 453900 0 0 0 0 0 0 0 0 0 GPRESSURE: 453900 0 0 0 0 0 0 0 0 0 PRESSAVG: 453900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453900 0 0 0 0 0 0 0 0 0 ENERGY: 453900 3806.7187 6506.0970 5388.0767 1259.3438 -44.7841 -1356.8573 0.0000 36668.7007 7149.8274 59377.1229 297.3027 52227.2955 59448.1266 296.6766 PRESSURE: 454000 0 0 0 0 0 0 0 0 0 GPRESSURE: 454000 0 0 0 0 0 0 0 0 0 PRESSAVG: 454000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454000 0 0 0 0 0 0 0 0 0 TIMING: 454000 CPU: 9205.96, 0.0194446/step Wall: 9246.7, 0.0195481/step, 0.260641 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 454000 3883.9117 6597.2899 5351.0227 1212.0234 -44.6169 -1330.5898 0.0000 36641.2414 7109.2576 59419.5400 295.6157 52310.2824 59485.2418 295.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 454000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 454000 WRITING COORDINATES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 454100 0 0 0 0 0 0 0 0 0 GPRESSURE: 454100 0 0 0 0 0 0 0 0 0 PRESSAVG: 454100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454100 0 0 0 0 0 0 0 0 0 ENERGY: 454100 3868.9384 6543.0844 5401.2546 1204.1893 -43.8494 -1333.0403 0.0000 36623.4663 7159.7549 59423.7981 297.7155 52264.0433 59486.1687 295.5189 PRESSURE: 454200 0 0 0 0 0 0 0 0 0 GPRESSURE: 454200 0 0 0 0 0 0 0 0 0 PRESSAVG: 454200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454200 0 0 0 0 0 0 0 0 0 ENERGY: 454200 3876.6528 6569.8475 5381.9548 1231.4023 -45.1998 -1330.0861 0.0000 36623.0415 7186.4234 59494.0363 298.8244 52307.6129 59559.9262 296.5791 PRESSURE: 454300 0 0 0 0 0 0 0 0 0 GPRESSURE: 454300 0 0 0 0 0 0 0 0 0 PRESSAVG: 454300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454300 0 0 0 0 0 0 0 0 0 ENERGY: 454300 3860.4616 6586.6835 5395.7571 1205.3899 -43.7253 -1332.1930 0.0000 36634.0346 7114.7160 59421.1243 295.8427 52306.4083 59482.8193 296.6690 PRESSURE: 454400 0 0 0 0 0 0 0 0 0 GPRESSURE: 454400 0 0 0 0 0 0 0 0 0 PRESSAVG: 454400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454400 0 0 0 0 0 0 0 0 0 ENERGY: 454400 3785.0655 6556.4625 5393.2039 1264.0752 -45.6883 -1267.4676 0.0000 36616.4956 7219.2066 59521.3535 300.1876 52302.1469 59585.2283 297.5463 PRESSURE: 454500 0 0 0 0 0 0 0 0 0 GPRESSURE: 454500 0 0 0 0 0 0 0 0 0 PRESSAVG: 454500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454500 0 0 0 0 0 0 0 0 0 ENERGY: 454500 3908.2093 6511.4113 5400.0203 1238.7219 -45.2083 -1321.6548 0.0000 36634.4750 7183.4677 59509.4425 298.7015 52325.9748 59576.9455 297.3023 PRESSURE: 454600 0 0 0 0 0 0 0 0 0 GPRESSURE: 454600 0 0 0 0 0 0 0 0 0 PRESSAVG: 454600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454600 0 0 0 0 0 0 0 0 0 ENERGY: 454600 3894.6901 6667.1771 5438.9066 1182.3888 -47.1397 -1362.4546 0.0000 36647.1447 7069.0593 59489.7723 293.9442 52420.7130 59552.8013 296.3297 PRESSURE: 454700 0 0 0 0 0 0 0 0 0 GPRESSURE: 454700 0 0 0 0 0 0 0 0 0 PRESSAVG: 454700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454700 0 0 0 0 0 0 0 0 0 ENERGY: 454700 3889.4314 6468.3387 5401.8716 1243.7757 -45.6120 -1316.5814 0.0000 36622.6937 7142.9899 59406.9075 297.0183 52263.9176 59469.9542 295.6099 PRESSURE: 454800 0 0 0 0 0 0 0 0 0 GPRESSURE: 454800 0 0 0 0 0 0 0 0 0 PRESSAVG: 454800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454800 0 0 0 0 0 0 0 0 0 ENERGY: 454800 3939.9353 6634.7603 5417.6730 1175.7579 -44.6977 -1366.0178 0.0000 36610.1667 7189.0527 59556.6304 298.9337 52367.5776 59607.8475 297.5445 PRESSURE: 454900 0 0 0 0 0 0 0 0 0 GPRESSURE: 454900 0 0 0 0 0 0 0 0 0 PRESSAVG: 454900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454900 0 0 0 0 0 0 0 0 0 ENERGY: 454900 3933.2977 6619.1403 5380.5388 1226.1629 -45.4449 -1263.0301 0.0000 36592.0235 7108.4463 59551.1345 295.5820 52442.6883 59609.3973 299.4281 PRESSURE: 455000 0 0 0 0 0 0 0 0 0 GPRESSURE: 455000 0 0 0 0 0 0 0 0 0 PRESSAVG: 455000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455000 0 0 0 0 0 0 0 0 0 TIMING: 455000 CPU: 9225.42, 0.0194592/step Wall: 9266.29, 0.019589/step, 0.255745 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 455000 3886.7239 6578.3194 5431.3108 1216.0304 -46.4833 -1285.7126 0.0000 36613.9223 7198.5961 59592.7071 299.3306 52394.1110 59658.3077 298.9398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 455100 0 0 0 0 0 0 0 0 0 GPRESSURE: 455100 0 0 0 0 0 0 0 0 0 PRESSAVG: 455100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455100 0 0 0 0 0 0 0 0 0 ENERGY: 455100 3917.8349 6600.4736 5419.4153 1230.8389 -44.5151 -1388.6179 0.0000 36621.8326 7126.4432 59483.7055 296.3303 52357.2623 59548.1778 297.9723 PRESSURE: 455200 0 0 0 0 0 0 0 0 0 GPRESSURE: 455200 0 0 0 0 0 0 0 0 0 PRESSAVG: 455200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455200 0 0 0 0 0 0 0 0 0 ENERGY: 455200 3861.6087 6588.8735 5391.2229 1187.2916 -44.1556 -1314.8148 0.0000 36631.1475 7194.2000 59495.3738 299.1478 52301.1738 59554.8200 298.1904 PRESSURE: 455300 0 0 0 0 0 0 0 0 0 GPRESSURE: 455300 0 0 0 0 0 0 0 0 0 PRESSAVG: 455300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455300 0 0 0 0 0 0 0 0 0 ENERGY: 455300 3925.3084 6645.0110 5399.4499 1193.1691 -44.1100 -1407.2047 0.0000 36626.8102 7306.2776 59644.7115 303.8081 52338.4339 59715.8849 299.0923 PRESSURE: 455400 0 0 0 0 0 0 0 0 0 GPRESSURE: 455400 0 0 0 0 0 0 0 0 0 PRESSAVG: 455400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455400 0 0 0 0 0 0 0 0 0 ENERGY: 455400 3892.3698 6606.7302 5469.2183 1243.6554 -45.6674 -1322.2994 0.0000 36604.5308 7178.8055 59627.3432 298.5076 52448.5378 59696.8290 300.4772 PRESSURE: 455500 0 0 0 0 0 0 0 0 0 GPRESSURE: 455500 0 0 0 0 0 0 0 0 0 PRESSAVG: 455500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455500 0 0 0 0 0 0 0 0 0 ENERGY: 455500 3911.8342 6539.2003 5433.1718 1192.1283 -45.2495 -1308.7487 0.0000 36631.6292 7269.3198 59623.2853 302.2714 52353.9656 59684.4759 300.6774 PRESSURE: 455600 0 0 0 0 0 0 0 0 0 GPRESSURE: 455600 0 0 0 0 0 0 0 0 0 PRESSAVG: 455600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455600 0 0 0 0 0 0 0 0 0 ENERGY: 455600 3899.2240 6528.4207 5440.3868 1268.6095 -45.1886 -1286.9032 0.0000 36631.1953 7199.8340 59635.5786 299.3820 52435.7446 59693.3911 300.5400 PRESSURE: 455700 0 0 0 0 0 0 0 0 0 GPRESSURE: 455700 0 0 0 0 0 0 0 0 0 PRESSAVG: 455700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455700 0 0 0 0 0 0 0 0 0 ENERGY: 455700 3927.2368 6574.7545 5426.2258 1239.4451 -47.1693 -1351.3381 0.0000 36626.8331 7310.0250 59706.0129 303.9640 52395.9879 59773.8310 301.9144 PRESSURE: 455800 0 0 0 0 0 0 0 0 0 GPRESSURE: 455800 0 0 0 0 0 0 0 0 0 PRESSAVG: 455800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455800 0 0 0 0 0 0 0 0 0 ENERGY: 455800 3896.1554 6611.9301 5423.3640 1182.8426 -46.4899 -1338.3307 0.0000 36650.2683 7283.8305 59663.5703 302.8748 52379.7398 59731.3569 301.4524 PRESSURE: 455900 0 0 0 0 0 0 0 0 0 GPRESSURE: 455900 0 0 0 0 0 0 0 0 0 PRESSAVG: 455900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455900 0 0 0 0 0 0 0 0 0 ENERGY: 455900 3873.7834 6584.7601 5453.6351 1196.0810 -44.5694 -1320.8539 0.0000 36625.5437 7233.7440 59602.1239 300.7921 52368.3799 59669.0860 299.3726 PRESSURE: 456000 0 0 0 0 0 0 0 0 0 GPRESSURE: 456000 0 0 0 0 0 0 0 0 0 PRESSAVG: 456000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456000 0 0 0 0 0 0 0 0 0 TIMING: 456000 CPU: 9244.88, 0.0194597/step Wall: 9285.82, 0.0195301/step, 0.249551 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 456000 3882.2409 6553.7153 5389.7758 1228.3708 -47.5732 -1303.2452 0.0000 36622.0168 7204.9753 59530.2765 299.5958 52325.3012 59586.5263 298.4786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 456000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 456000 WRITING COORDINATES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456100 0 0 0 0 0 0 0 0 0 GPRESSURE: 456100 0 0 0 0 0 0 0 0 0 PRESSAVG: 456100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456100 0 0 0 0 0 0 0 0 0 ENERGY: 456100 3911.6408 6596.8718 5398.1183 1220.0771 -46.9457 -1220.4728 0.0000 36595.8026 7140.4069 59595.4990 296.9109 52455.0921 59644.8932 298.7467 PRESSURE: 456200 0 0 0 0 0 0 0 0 0 GPRESSURE: 456200 0 0 0 0 0 0 0 0 0 PRESSAVG: 456200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456200 0 0 0 0 0 0 0 0 0 ENERGY: 456200 3850.8909 6732.7288 5390.2286 1197.1455 -46.3920 -1368.9569 0.0000 36620.2783 7190.1153 59566.0385 298.9779 52375.9232 59628.8550 299.5804 LDB: ============= START OF LOAD BALANCING ============== 9291.79 LDB: ============== END OF LOAD BALANCING =============== 9291.8 LDB: =============== DONE WITH MIGRATION ================ 9291.8 PRESSURE: 456300 0 0 0 0 0 0 0 0 0 GPRESSURE: 456300 0 0 0 0 0 0 0 0 0 PRESSAVG: 456300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456300 0 0 0 0 0 0 0 0 0 ENERGY: 456300 3884.3802 6538.2888 5416.1700 1237.7516 -46.4687 -1345.5134 0.0000 36627.5874 7270.4528 59582.6486 302.3185 52312.1958 59652.0899 299.0753 LDB: ============= START OF LOAD BALANCING ============== 9293.75 LDB: ============== END OF LOAD BALANCING =============== 9293.75 LDB: =============== DONE WITH MIGRATION ================ 9293.75 PRESSURE: 456400 0 0 0 0 0 0 0 0 0 GPRESSURE: 456400 0 0 0 0 0 0 0 0 0 PRESSAVG: 456400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456400 0 0 0 0 0 0 0 0 0 ENERGY: 456400 3879.5495 6507.9288 5421.5319 1257.2699 -46.7315 -1290.3869 0.0000 36633.1134 7223.9266 59586.2017 300.3838 52362.2751 59652.5015 299.0422 PRESSURE: 456500 0 0 0 0 0 0 0 0 0 GPRESSURE: 456500 0 0 0 0 0 0 0 0 0 PRESSAVG: 456500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456500 0 0 0 0 0 0 0 0 0 ENERGY: 456500 3910.2193 6568.0660 5406.8743 1242.4465 -46.3921 -1373.2870 0.0000 36646.8837 7193.8563 59548.6670 299.1335 52354.8107 59612.9541 299.0707 PRESSURE: 456600 0 0 0 0 0 0 0 0 0 GPRESSURE: 456600 0 0 0 0 0 0 0 0 0 PRESSAVG: 456600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456600 0 0 0 0 0 0 0 0 0 ENERGY: 456600 3989.1954 6563.5668 5417.3417 1256.3614 -47.6580 -1395.4643 0.0000 36645.7378 7112.1672 59541.2481 295.7367 52429.0808 59606.4458 297.7471 PRESSURE: 456700 0 0 0 0 0 0 0 0 0 GPRESSURE: 456700 0 0 0 0 0 0 0 0 0 PRESSAVG: 456700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456700 0 0 0 0 0 0 0 0 0 ENERGY: 456700 3924.0026 6590.5272 5408.4081 1211.0886 -45.5517 -1317.9981 0.0000 36642.7298 7094.8041 59508.0105 295.0147 52413.2064 59569.4986 297.3823 PRESSURE: 456800 0 0 0 0 0 0 0 0 0 GPRESSURE: 456800 0 0 0 0 0 0 0 0 0 PRESSAVG: 456800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456800 0 0 0 0 0 0 0 0 0 ENERGY: 456800 3827.0539 6496.5986 5427.4887 1243.9352 -44.1305 -1326.8233 0.0000 36617.5979 7174.2606 59415.9810 298.3186 52241.7204 59477.2204 296.6082 PRESSURE: 456900 0 0 0 0 0 0 0 0 0 GPRESSURE: 456900 0 0 0 0 0 0 0 0 0 PRESSAVG: 456900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456900 0 0 0 0 0 0 0 0 0 ENERGY: 456900 3849.7080 6632.3653 5413.4980 1214.5404 -43.8370 -1338.1890 0.0000 36603.7373 7127.1417 59458.9646 296.3594 52331.8228 59527.4363 296.1981 PRESSURE: 457000 0 0 0 0 0 0 0 0 0 GPRESSURE: 457000 0 0 0 0 0 0 0 0 0 PRESSAVG: 457000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457000 0 0 0 0 0 0 0 0 0 TIMING: 457000 CPU: 9264.28, 0.0193975/step Wall: 9305.29, 0.019469/step, 0.243362 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 457000 3912.1732 6531.4693 5439.4306 1227.2272 -43.3225 -1309.0432 0.0000 36619.1966 7171.8227 59548.9539 298.2173 52377.1312 59612.1390 297.1210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 457000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 457000 WRITING COORDINATES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 457100 0 0 0 0 0 0 0 0 0 GPRESSURE: 457100 0 0 0 0 0 0 0 0 0 PRESSAVG: 457100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457100 0 0 0 0 0 0 0 0 0 ENERGY: 457100 3905.7259 6613.0485 5408.2854 1242.0501 -43.6395 -1332.6464 0.0000 36626.7750 7046.6846 59466.2836 293.0138 52419.5989 59533.7153 296.8802 PRESSURE: 457200 0 0 0 0 0 0 0 0 0 GPRESSURE: 457200 0 0 0 0 0 0 0 0 0 PRESSAVG: 457200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457200 0 0 0 0 0 0 0 0 0 ENERGY: 457200 3965.3838 6574.7774 5409.4001 1263.4584 -44.6447 -1344.9020 0.0000 36622.0248 7154.4727 59599.9704 297.4958 52445.4977 59662.7821 297.9989 PRESSURE: 457300 0 0 0 0 0 0 0 0 0 GPRESSURE: 457300 0 0 0 0 0 0 0 0 0 PRESSAVG: 457300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457300 0 0 0 0 0 0 0 0 0 ENERGY: 457300 3870.2517 6676.4135 5392.6924 1234.3711 -45.9658 -1335.2049 0.0000 36626.0574 7183.2064 59601.8219 298.6906 52418.6154 59661.5065 298.4371 PRESSURE: 457400 0 0 0 0 0 0 0 0 0 GPRESSURE: 457400 0 0 0 0 0 0 0 0 0 PRESSAVG: 457400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457400 0 0 0 0 0 0 0 0 0 ENERGY: 457400 3897.9690 6613.5306 5375.5800 1232.4782 -44.8834 -1331.8221 0.0000 36652.8193 7185.9810 59581.6526 298.8060 52395.6716 59646.0965 298.9180 PRESSURE: 457500 0 0 0 0 0 0 0 0 0 GPRESSURE: 457500 0 0 0 0 0 0 0 0 0 PRESSAVG: 457500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457500 0 0 0 0 0 0 0 0 0 ENERGY: 457500 3888.4857 6600.5134 5412.9931 1213.4683 -47.2283 -1326.6828 0.0000 36628.6130 7229.4864 59599.6489 300.6150 52370.1625 59660.8798 298.7114 PRESSURE: 457600 0 0 0 0 0 0 0 0 0 GPRESSURE: 457600 0 0 0 0 0 0 0 0 0 PRESSAVG: 457600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457600 0 0 0 0 0 0 0 0 0 ENERGY: 457600 3853.7867 6611.8432 5417.2520 1191.7341 -44.9959 -1256.0856 0.0000 36616.0360 7166.4131 59555.9837 297.9923 52389.5706 59619.0758 298.9913 PRESSURE: 457700 0 0 0 0 0 0 0 0 0 GPRESSURE: 457700 0 0 0 0 0 0 0 0 0 PRESSAVG: 457700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457700 0 0 0 0 0 0 0 0 0 ENERGY: 457700 3911.6370 6506.3781 5427.7617 1265.5875 -44.6290 -1344.5463 0.0000 36633.1893 7107.2818 59462.6600 295.5335 52355.3782 59531.3568 298.2133 PRESSURE: 457800 0 0 0 0 0 0 0 0 0 GPRESSURE: 457800 0 0 0 0 0 0 0 0 0 PRESSAVG: 457800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457800 0 0 0 0 0 0 0 0 0 ENERGY: 457800 3808.0189 6591.1218 5429.9784 1213.9943 -45.4574 -1306.3131 0.0000 36638.5837 7145.8647 59475.7913 297.1379 52329.9266 59542.1679 296.1532 PRESSURE: 457900 0 0 0 0 0 0 0 0 0 GPRESSURE: 457900 0 0 0 0 0 0 0 0 0 PRESSAVG: 457900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457900 0 0 0 0 0 0 0 0 0 ENERGY: 457900 3922.6834 6584.4071 5435.0423 1250.0565 -45.5907 -1366.4573 0.0000 36640.6469 7187.5889 59608.3771 298.8729 52420.7882 59674.5239 297.3633 PRESSURE: 458000 0 0 0 0 0 0 0 0 0 GPRESSURE: 458000 0 0 0 0 0 0 0 0 0 PRESSAVG: 458000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458000 0 0 0 0 0 0 0 0 0 TIMING: 458000 CPU: 9283.69, 0.019412/step Wall: 9324.77, 0.0194788/step, 0.238074 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 458000 3911.8439 6553.6062 5453.2836 1227.3226 -43.9474 -1353.0396 0.0000 36646.2491 7188.7853 59584.1038 298.9226 52395.3185 59654.2320 298.8164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 458000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 458000 WRITING COORDINATES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 458100 0 0 0 0 0 0 0 0 0 GPRESSURE: 458100 0 0 0 0 0 0 0 0 0 PRESSAVG: 458100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458100 0 0 0 0 0 0 0 0 0 ENERGY: 458100 3925.6157 6603.1833 5454.7765 1201.4512 -45.0542 -1343.2460 0.0000 36628.5367 7194.3553 59619.6185 299.1542 52425.2631 59680.2428 299.0635 PRESSURE: 458200 0 0 0 0 0 0 0 0 0 GPRESSURE: 458200 0 0 0 0 0 0 0 0 0 PRESSAVG: 458200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458200 0 0 0 0 0 0 0 0 0 ENERGY: 458200 3875.6736 6628.5045 5392.5692 1239.5637 -45.6993 -1309.1016 0.0000 36628.9960 7194.7078 59605.2138 299.1689 52410.5060 59664.3400 299.9102 PRESSURE: 458300 0 0 0 0 0 0 0 0 0 GPRESSURE: 458300 0 0 0 0 0 0 0 0 0 PRESSAVG: 458300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458300 0 0 0 0 0 0 0 0 0 ENERGY: 458300 3821.7040 6645.1953 5397.6126 1195.9252 -45.0114 -1260.7957 0.0000 36612.5591 7157.5230 59524.7122 297.6227 52367.1891 59588.9558 299.1321 PRESSURE: 458400 0 0 0 0 0 0 0 0 0 GPRESSURE: 458400 0 0 0 0 0 0 0 0 0 PRESSAVG: 458400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458400 0 0 0 0 0 0 0 0 0 ENERGY: 458400 3859.0391 6649.6842 5387.0061 1177.1498 -44.4390 -1316.6404 0.0000 36605.4844 7168.1092 59485.3934 298.0629 52317.2842 59547.2679 297.7067 PRESSURE: 458500 0 0 0 0 0 0 0 0 0 GPRESSURE: 458500 0 0 0 0 0 0 0 0 0 PRESSAVG: 458500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458500 0 0 0 0 0 0 0 0 0 ENERGY: 458500 3891.5425 6619.3189 5414.5843 1186.7467 -44.4289 -1329.5399 0.0000 36593.2465 7163.9109 59495.3811 297.8883 52331.4702 59553.2176 297.3680 PRESSURE: 458600 0 0 0 0 0 0 0 0 0 GPRESSURE: 458600 0 0 0 0 0 0 0 0 0 PRESSAVG: 458600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458600 0 0 0 0 0 0 0 0 0 ENERGY: 458600 3852.6587 6512.3045 5416.3681 1243.5214 -45.2530 -1299.1810 0.0000 36602.1717 7145.6905 59428.2808 297.1306 52282.5903 59495.0333 296.8039 PRESSURE: 458700 0 0 0 0 0 0 0 0 0 GPRESSURE: 458700 0 0 0 0 0 0 0 0 0 PRESSAVG: 458700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458700 0 0 0 0 0 0 0 0 0 ENERGY: 458700 3883.3451 6526.5441 5427.5109 1254.3333 -46.4514 -1260.8408 0.0000 36594.8275 7155.2889 59534.5576 297.5298 52379.2686 59596.5861 298.1314 PRESSURE: 458800 0 0 0 0 0 0 0 0 0 GPRESSURE: 458800 0 0 0 0 0 0 0 0 0 PRESSAVG: 458800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458800 0 0 0 0 0 0 0 0 0 ENERGY: 458800 3831.8712 6666.3571 5386.9616 1203.7410 -46.3583 -1232.8632 0.0000 36598.9710 7158.1886 59566.8690 297.6503 52408.6804 59627.4508 297.7008 PRESSURE: 458900 0 0 0 0 0 0 0 0 0 GPRESSURE: 458900 0 0 0 0 0 0 0 0 0 PRESSAVG: 458900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458900 0 0 0 0 0 0 0 0 0 ENERGY: 458900 3866.0179 6515.1576 5364.6055 1244.9560 -45.2564 -1296.7046 0.0000 36631.5728 7230.7514 59511.1001 300.6676 52280.3487 59569.0347 297.5642 PRESSURE: 459000 0 0 0 0 0 0 0 0 0 GPRESSURE: 459000 0 0 0 0 0 0 0 0 0 PRESSAVG: 459000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459000 0 0 0 0 0 0 0 0 0 TIMING: 459000 CPU: 9303.11, 0.0194189/step Wall: 9344.29, 0.019517/step, 0.23312 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 459000 3927.2200 6522.8134 5370.9101 1277.2591 -45.5674 -1336.3034 0.0000 36605.7417 7097.9432 59420.0167 295.1452 52322.0736 59480.7526 296.8940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 459000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 459000 WRITING COORDINATES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 459100 0 0 0 0 0 0 0 0 0 GPRESSURE: 459100 0 0 0 0 0 0 0 0 0 PRESSAVG: 459100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459100 0 0 0 0 0 0 0 0 0 ENERGY: 459100 3890.8260 6555.0439 5363.6915 1253.6479 -45.8758 -1301.1735 0.0000 36622.8602 7192.3030 59531.3233 299.0689 52339.0203 59587.0602 297.2317 PRESSURE: 459200 0 0 0 0 0 0 0 0 0 GPRESSURE: 459200 0 0 0 0 0 0 0 0 0 PRESSAVG: 459200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459200 0 0 0 0 0 0 0 0 0 ENERGY: 459200 3877.6758 6548.6183 5425.0404 1192.1250 -45.8214 -1270.3743 0.0000 36604.3602 7183.1200 59514.7440 298.6870 52331.6240 59578.8411 298.2580 PRESSURE: 459300 0 0 0 0 0 0 0 0 0 GPRESSURE: 459300 0 0 0 0 0 0 0 0 0 PRESSAVG: 459300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459300 0 0 0 0 0 0 0 0 0 ENERGY: 459300 3866.4676 6638.7295 5392.5982 1205.5845 -46.3526 -1287.4857 0.0000 36617.8512 7182.3709 59569.7636 298.6559 52387.3927 59633.1201 298.5288 PRESSURE: 459400 0 0 0 0 0 0 0 0 0 GPRESSURE: 459400 0 0 0 0 0 0 0 0 0 PRESSAVG: 459400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459400 0 0 0 0 0 0 0 0 0 ENERGY: 459400 3888.4179 6543.8182 5381.3477 1251.9546 -46.1777 -1258.3930 0.0000 36589.2576 7160.4414 59510.6668 297.7440 52350.2254 59568.4405 299.4235 PRESSURE: 459500 0 0 0 0 0 0 0 0 0 GPRESSURE: 459500 0 0 0 0 0 0 0 0 0 PRESSAVG: 459500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459500 0 0 0 0 0 0 0 0 0 ENERGY: 459500 3915.7978 6609.8556 5399.6972 1210.2435 -47.8924 -1354.9131 0.0000 36642.1997 7134.9628 59509.9511 296.6846 52374.9883 59568.9545 297.1911 PRESSURE: 459600 0 0 0 0 0 0 0 0 0 GPRESSURE: 459600 0 0 0 0 0 0 0 0 0 PRESSAVG: 459600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459600 0 0 0 0 0 0 0 0 0 ENERGY: 459600 3861.3965 6538.7226 5420.3747 1226.0703 -47.9917 -1307.8462 0.0000 36620.6530 7306.1204 59617.4995 303.8016 52311.3792 59679.2251 298.9544 PRESSURE: 459700 0 0 0 0 0 0 0 0 0 GPRESSURE: 459700 0 0 0 0 0 0 0 0 0 PRESSAVG: 459700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459700 0 0 0 0 0 0 0 0 0 ENERGY: 459700 3870.6159 6535.8625 5405.9073 1264.6727 -47.1783 -1239.7653 0.0000 36581.0327 7192.3577 59563.5052 299.0711 52371.1475 59628.5804 298.5184 PRESSURE: 459800 0 0 0 0 0 0 0 0 0 GPRESSURE: 459800 0 0 0 0 0 0 0 0 0 PRESSAVG: 459800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459800 0 0 0 0 0 0 0 0 0 ENERGY: 459800 3908.5926 6597.4213 5364.4004 1260.0757 -48.7643 -1337.9186 0.0000 36592.3261 7199.1201 59535.2532 299.3523 52336.1331 59607.8929 298.6317 PRESSURE: 459900 0 0 0 0 0 0 0 0 0 GPRESSURE: 459900 0 0 0 0 0 0 0 0 0 PRESSAVG: 459900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459900 0 0 0 0 0 0 0 0 0 ENERGY: 459900 3940.0407 6528.7501 5399.9758 1257.2431 -47.4492 -1304.7667 0.0000 36618.2571 7125.2436 59517.2944 296.2804 52392.0508 59575.5280 298.1413 PRESSURE: 460000 0 0 0 0 0 0 0 0 0 GPRESSURE: 460000 0 0 0 0 0 0 0 0 0 PRESSAVG: 460000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460000 0 0 0 0 0 0 0 0 0 TIMING: 460000 CPU: 9322.52, 0.0194106/step Wall: 9363.77, 0.0194783/step, 0.227247 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460000 3952.2498 6496.3732 5394.1675 1278.4104 -48.8512 -1309.0840 0.0000 36596.1963 7250.6178 59610.0798 301.4937 52359.4621 59681.7854 299.4276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 460100 0 0 0 0 0 0 0 0 0 GPRESSURE: 460100 0 0 0 0 0 0 0 0 0 PRESSAVG: 460100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460100 0 0 0 0 0 0 0 0 0 ENERGY: 460100 3975.5962 6596.6003 5363.5271 1209.3698 -47.2488 -1282.9395 0.0000 36604.1614 7139.4870 59558.5534 296.8727 52419.0664 59616.8616 299.4653 PRESSURE: 460200 0 0 0 0 0 0 0 0 0 GPRESSURE: 460200 0 0 0 0 0 0 0 0 0 PRESSAVG: 460200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460200 0 0 0 0 0 0 0 0 0 ENERGY: 460200 3971.4159 6577.5707 5396.0822 1253.8056 -46.4559 -1321.6597 0.0000 36623.5290 7130.5245 59584.8124 296.5000 52454.2879 59643.5338 298.2014 LDB: ============= START OF LOAD BALANCING ============== 9369.75 LDB: ============== END OF LOAD BALANCING =============== 9369.75 LDB: =============== DONE WITH MIGRATION ================ 9369.75 PRESSURE: 460300 0 0 0 0 0 0 0 0 0 GPRESSURE: 460300 0 0 0 0 0 0 0 0 0 PRESSAVG: 460300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460300 0 0 0 0 0 0 0 0 0 ENERGY: 460300 3943.3523 6582.4601 5392.7975 1238.3265 -43.8886 -1296.7370 0.0000 36599.6224 7171.7461 59587.6794 298.2141 52415.9332 59646.3509 300.0191 LDB: ============= START OF LOAD BALANCING ============== 9371.71 LDB: ============== END OF LOAD BALANCING =============== 9371.71 LDB: =============== DONE WITH MIGRATION ================ 9371.71 PRESSURE: 460400 0 0 0 0 0 0 0 0 0 GPRESSURE: 460400 0 0 0 0 0 0 0 0 0 PRESSAVG: 460400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460400 0 0 0 0 0 0 0 0 0 ENERGY: 460400 3916.4892 6636.3985 5391.7368 1226.8306 -44.0736 -1348.0053 0.0000 36593.3307 7222.8256 59595.5325 300.3381 52372.7069 59662.9768 298.6915 PRESSURE: 460500 0 0 0 0 0 0 0 0 0 GPRESSURE: 460500 0 0 0 0 0 0 0 0 0 PRESSAVG: 460500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460500 0 0 0 0 0 0 0 0 0 ENERGY: 460500 3985.5551 6627.5447 5414.4068 1178.6928 -46.7041 -1263.8139 0.0000 36614.9511 7136.0541 59646.6866 296.7299 52510.6325 59709.9806 299.6890 PRESSURE: 460600 0 0 0 0 0 0 0 0 0 GPRESSURE: 460600 0 0 0 0 0 0 0 0 0 PRESSAVG: 460600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460600 0 0 0 0 0 0 0 0 0 ENERGY: 460600 3837.6624 6540.6330 5419.3444 1234.6866 -44.7020 -1260.6056 0.0000 36620.8931 7262.9281 59610.8399 302.0056 52347.9118 59677.3924 299.5970 PRESSURE: 460700 0 0 0 0 0 0 0 0 0 GPRESSURE: 460700 0 0 0 0 0 0 0 0 0 PRESSAVG: 460700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460700 0 0 0 0 0 0 0 0 0 ENERGY: 460700 3928.8263 6583.2285 5384.0164 1206.2128 -44.2810 -1277.0322 0.0000 36596.9603 7204.8785 59582.8095 299.5918 52377.9311 59644.1124 299.7391 PRESSURE: 460800 0 0 0 0 0 0 0 0 0 GPRESSURE: 460800 0 0 0 0 0 0 0 0 0 PRESSAVG: 460800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460800 0 0 0 0 0 0 0 0 0 ENERGY: 460800 3821.1111 6612.0048 5378.1384 1258.7470 -44.1833 -1295.0574 0.0000 36603.0729 7273.2945 59607.1280 302.4366 52333.8335 59669.6073 299.6079 PRESSURE: 460900 0 0 0 0 0 0 0 0 0 GPRESSURE: 460900 0 0 0 0 0 0 0 0 0 PRESSAVG: 460900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460900 0 0 0 0 0 0 0 0 0 ENERGY: 460900 3925.3222 6648.7410 5422.2334 1217.5305 -47.1835 -1344.5814 0.0000 36624.3101 7190.9413 59637.3135 299.0123 52446.3723 59702.7541 301.0343 PRESSURE: 461000 0 0 0 0 0 0 0 0 0 GPRESSURE: 461000 0 0 0 0 0 0 0 0 0 PRESSAVG: 461000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461000 0 0 0 0 0 0 0 0 0 TIMING: 461000 CPU: 9341.95, 0.019434/step Wall: 9383.27, 0.0195043/step, 0.222132 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 461000 3916.2101 6622.9640 5414.3962 1259.1070 -44.6555 -1302.7129 0.0000 36632.0132 7143.6214 59640.9434 297.0446 52497.3220 59706.2722 299.6087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 461000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 461000 WRITING COORDINATES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 461100 0 0 0 0 0 0 0 0 0 GPRESSURE: 461100 0 0 0 0 0 0 0 0 0 PRESSAVG: 461100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461100 0 0 0 0 0 0 0 0 0 ENERGY: 461100 3917.1838 6547.9315 5433.8634 1215.8831 -43.9083 -1332.0510 0.0000 36647.0228 7133.4874 59519.4127 296.6232 52385.9253 59581.6616 297.7219 PRESSURE: 461200 0 0 0 0 0 0 0 0 0 GPRESSURE: 461200 0 0 0 0 0 0 0 0 0 PRESSAVG: 461200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461200 0 0 0 0 0 0 0 0 0 ENERGY: 461200 3964.2638 6658.8332 5371.3583 1281.1080 -47.1342 -1412.9348 0.0000 36633.4059 7136.2144 59585.1146 296.7366 52448.9003 59650.4748 299.1418 PRESSURE: 461300 0 0 0 0 0 0 0 0 0 GPRESSURE: 461300 0 0 0 0 0 0 0 0 0 PRESSAVG: 461300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461300 0 0 0 0 0 0 0 0 0 ENERGY: 461300 3879.0239 6542.4729 5385.8256 1248.3546 -46.5163 -1315.4961 0.0000 36633.6333 7256.7488 59584.0466 301.7486 52327.2978 59652.1884 298.6710 PRESSURE: 461400 0 0 0 0 0 0 0 0 0 GPRESSURE: 461400 0 0 0 0 0 0 0 0 0 PRESSAVG: 461400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461400 0 0 0 0 0 0 0 0 0 ENERGY: 461400 3888.2629 6558.0010 5381.4888 1229.0799 -44.8287 -1266.9992 0.0000 36607.3488 7201.1364 59553.4899 299.4362 52352.3535 59619.6923 298.9636 PRESSURE: 461500 0 0 0 0 0 0 0 0 0 GPRESSURE: 461500 0 0 0 0 0 0 0 0 0 PRESSAVG: 461500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461500 0 0 0 0 0 0 0 0 0 ENERGY: 461500 3946.1467 6651.6312 5329.9196 1220.0450 -45.7669 -1346.0500 0.0000 36638.9602 7173.7730 59568.6588 298.2984 52394.8858 59639.1599 299.4769 PRESSURE: 461600 0 0 0 0 0 0 0 0 0 GPRESSURE: 461600 0 0 0 0 0 0 0 0 0 PRESSAVG: 461600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461600 0 0 0 0 0 0 0 0 0 ENERGY: 461600 3954.1017 6654.5057 5379.3081 1257.9360 -44.3986 -1387.8524 0.0000 36622.7160 7174.3256 59610.6420 298.3213 52436.3164 59676.6768 298.6421 PRESSURE: 461700 0 0 0 0 0 0 0 0 0 GPRESSURE: 461700 0 0 0 0 0 0 0 0 0 PRESSAVG: 461700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461700 0 0 0 0 0 0 0 0 0 ENERGY: 461700 3920.1825 6612.9014 5386.0618 1225.8993 -43.0824 -1326.6164 0.0000 36634.5165 7155.7256 59565.5883 297.5479 52409.8627 59632.1288 300.0411 PRESSURE: 461800 0 0 0 0 0 0 0 0 0 GPRESSURE: 461800 0 0 0 0 0 0 0 0 0 PRESSAVG: 461800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461800 0 0 0 0 0 0 0 0 0 ENERGY: 461800 3932.7408 6555.1283 5390.9705 1231.2080 -43.4674 -1264.5209 0.0000 36629.8946 7104.9503 59536.9043 295.4366 52431.9540 59598.6867 298.2676 PRESSURE: 461900 0 0 0 0 0 0 0 0 0 GPRESSURE: 461900 0 0 0 0 0 0 0 0 0 PRESSAVG: 461900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461900 0 0 0 0 0 0 0 0 0 ENERGY: 461900 3867.0573 6645.1983 5372.3070 1272.1328 -43.6970 -1339.0593 0.0000 36627.5664 7125.7487 59527.2542 296.3014 52401.5055 59591.3030 298.1869 PRESSURE: 462000 0 0 0 0 0 0 0 0 0 GPRESSURE: 462000 0 0 0 0 0 0 0 0 0 PRESSAVG: 462000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462000 0 0 0 0 0 0 0 0 0 TIMING: 462000 CPU: 9361.4, 0.0194426/step Wall: 9402.8, 0.0195306/step, 0.217006 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 462000 3877.4426 6583.9118 5393.5088 1243.7838 -43.6390 -1383.7122 0.0000 36647.5609 7205.2348 59524.0916 299.6066 52318.8568 59588.1851 297.2207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 462000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 462000 WRITING COORDINATES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 462100 0 0 0 0 0 0 0 0 0 GPRESSURE: 462100 0 0 0 0 0 0 0 0 0 PRESSAVG: 462100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462100 0 0 0 0 0 0 0 0 0 ENERGY: 462100 3865.3441 6579.2215 5470.8306 1210.4099 -42.7959 -1331.4279 0.0000 36646.7063 7162.7587 59561.0474 297.8404 52398.2887 59623.4880 297.9897 PRESSURE: 462200 0 0 0 0 0 0 0 0 0 GPRESSURE: 462200 0 0 0 0 0 0 0 0 0 PRESSAVG: 462200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462200 0 0 0 0 0 0 0 0 0 ENERGY: 462200 3901.7130 6632.3586 5412.1237 1218.9297 -44.0483 -1399.0576 0.0000 36642.5759 7076.0137 59440.6086 294.2334 52364.5950 59503.3102 297.5661 PRESSURE: 462300 0 0 0 0 0 0 0 0 0 GPRESSURE: 462300 0 0 0 0 0 0 0 0 0 PRESSAVG: 462300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462300 0 0 0 0 0 0 0 0 0 ENERGY: 462300 3828.3144 6494.0128 5392.7785 1183.6423 -45.0360 -1316.9026 0.0000 36649.9467 7264.1040 59450.8601 302.0545 52186.7561 59513.0481 296.2574 PRESSURE: 462400 0 0 0 0 0 0 0 0 0 GPRESSURE: 462400 0 0 0 0 0 0 0 0 0 PRESSAVG: 462400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462400 0 0 0 0 0 0 0 0 0 ENERGY: 462400 3935.4934 6525.2889 5440.7654 1215.8109 -46.9727 -1372.9017 0.0000 36634.7551 7179.0302 59511.2695 298.5170 52332.2393 59573.7397 295.8922 PRESSURE: 462500 0 0 0 0 0 0 0 0 0 GPRESSURE: 462500 0 0 0 0 0 0 0 0 0 PRESSAVG: 462500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462500 0 0 0 0 0 0 0 0 0 ENERGY: 462500 3921.3937 6561.2284 5428.7861 1229.0069 -45.2872 -1390.7030 0.0000 36671.4136 7189.0188 59564.8572 298.9323 52375.8383 59629.6227 298.1964 PRESSURE: 462600 0 0 0 0 0 0 0 0 0 GPRESSURE: 462600 0 0 0 0 0 0 0 0 0 PRESSAVG: 462600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462600 0 0 0 0 0 0 0 0 0 ENERGY: 462600 3907.7986 6676.4113 5406.0149 1226.6926 -45.1054 -1374.8070 0.0000 36659.8363 7100.4769 59557.3182 295.2506 52456.8413 59610.9206 298.9059 PRESSURE: 462700 0 0 0 0 0 0 0 0 0 GPRESSURE: 462700 0 0 0 0 0 0 0 0 0 PRESSAVG: 462700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462700 0 0 0 0 0 0 0 0 0 ENERGY: 462700 3962.6880 6581.6526 5415.7160 1261.4838 -46.1447 -1364.8088 0.0000 36659.1029 7129.7426 59599.4324 296.4675 52469.6899 59655.3218 297.7678 PRESSURE: 462800 0 0 0 0 0 0 0 0 0 GPRESSURE: 462800 0 0 0 0 0 0 0 0 0 PRESSAVG: 462800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462800 0 0 0 0 0 0 0 0 0 ENERGY: 462800 3975.6230 6557.5387 5388.2844 1267.2497 -47.2236 -1359.6114 0.0000 36654.1431 7243.7614 59679.7653 301.2086 52436.0038 59743.0391 300.0710 PRESSURE: 462900 0 0 0 0 0 0 0 0 0 GPRESSURE: 462900 0 0 0 0 0 0 0 0 0 PRESSAVG: 462900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462900 0 0 0 0 0 0 0 0 0 ENERGY: 462900 3947.1312 6556.0845 5394.2055 1228.1997 -47.5753 -1402.6749 0.0000 36650.8710 7294.6565 59620.8981 303.3249 52326.2416 59685.6914 300.3179 PRESSURE: 463000 0 0 0 0 0 0 0 0 0 GPRESSURE: 463000 0 0 0 0 0 0 0 0 0 PRESSAVG: 463000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463000 0 0 0 0 0 0 0 0 0 TIMING: 463000 CPU: 9380.82, 0.019429/step Wall: 9422.33, 0.0195262/step, 0.211534 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 463000 3945.7824 6559.3363 5418.6107 1221.4888 -47.3539 -1401.2856 0.0000 36647.8819 7158.6663 59503.1269 297.6702 52344.4606 59573.5514 298.1507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 463000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 463000 WRITING COORDINATES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 463100 0 0 0 0 0 0 0 0 0 GPRESSURE: 463100 0 0 0 0 0 0 0 0 0 PRESSAVG: 463100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463100 0 0 0 0 0 0 0 0 0 ENERGY: 463100 3881.7309 6591.7001 5458.1042 1217.2372 -46.1889 -1394.4721 0.0000 36666.0425 7098.7460 59472.8999 295.1786 52374.1539 59533.1945 297.9518 PRESSURE: 463200 0 0 0 0 0 0 0 0 0 GPRESSURE: 463200 0 0 0 0 0 0 0 0 0 PRESSAVG: 463200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463200 0 0 0 0 0 0 0 0 0 ENERGY: 463200 3878.7918 6537.7127 5381.0726 1237.0123 -47.1254 -1338.6121 0.0000 36643.7691 7216.4985 59509.1194 300.0750 52292.6209 59569.7098 296.5757 PRESSURE: 463300 0 0 0 0 0 0 0 0 0 GPRESSURE: 463300 0 0 0 0 0 0 0 0 0 PRESSAVG: 463300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463300 0 0 0 0 0 0 0 0 0 ENERGY: 463300 3857.8048 6640.5778 5447.8120 1244.9505 -45.8031 -1346.3307 0.0000 36631.6787 7097.6629 59528.3530 295.1336 52430.6901 59594.8177 298.0524 PRESSURE: 463400 0 0 0 0 0 0 0 0 0 GPRESSURE: 463400 0 0 0 0 0 0 0 0 0 PRESSAVG: 463400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463400 0 0 0 0 0 0 0 0 0 ENERGY: 463400 3846.3933 6633.7592 5393.8244 1231.9846 -44.4677 -1277.8898 0.0000 36608.3705 7223.2403 59615.2147 300.3553 52391.9744 59676.6080 298.6798 PRESSURE: 463500 0 0 0 0 0 0 0 0 0 GPRESSURE: 463500 0 0 0 0 0 0 0 0 0 PRESSAVG: 463500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463500 0 0 0 0 0 0 0 0 0 ENERGY: 463500 3936.8975 6592.7589 5425.2150 1247.2611 -43.4801 -1330.5145 0.0000 36608.3810 7197.5686 59634.0874 299.2878 52436.5188 59701.7310 299.1745 PRESSURE: 463600 0 0 0 0 0 0 0 0 0 GPRESSURE: 463600 0 0 0 0 0 0 0 0 0 PRESSAVG: 463600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463600 0 0 0 0 0 0 0 0 0 ENERGY: 463600 4004.9619 6589.2777 5430.9324 1244.7518 -45.6330 -1372.1608 0.0000 36629.0552 7223.2007 59704.3860 300.3537 52481.1853 59767.3262 300.7118 PRESSURE: 463700 0 0 0 0 0 0 0 0 0 GPRESSURE: 463700 0 0 0 0 0 0 0 0 0 PRESSAVG: 463700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463700 0 0 0 0 0 0 0 0 0 ENERGY: 463700 3911.1181 6621.0228 5439.4692 1229.2187 -44.4338 -1329.1901 0.0000 36622.4137 7246.6942 59696.3129 301.3306 52449.6188 59758.9314 302.1228 PRESSURE: 463800 0 0 0 0 0 0 0 0 0 GPRESSURE: 463800 0 0 0 0 0 0 0 0 0 PRESSAVG: 463800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463800 0 0 0 0 0 0 0 0 0 ENERGY: 463800 3807.8435 6684.9699 5429.1693 1235.2961 -43.2203 -1311.0999 0.0000 36624.8056 7223.8200 59651.5842 300.3794 52427.7641 59714.1320 300.3893 PRESSURE: 463900 0 0 0 0 0 0 0 0 0 GPRESSURE: 463900 0 0 0 0 0 0 0 0 0 PRESSAVG: 463900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463900 0 0 0 0 0 0 0 0 0 ENERGY: 463900 3877.2447 6596.0937 5429.6643 1216.4288 -40.7184 -1318.4102 0.0000 36620.8932 7189.8502 59571.0464 298.9669 52381.1963 59632.6598 299.7424 PRESSURE: 464000 0 0 0 0 0 0 0 0 0 GPRESSURE: 464000 0 0 0 0 0 0 0 0 0 PRESSAVG: 464000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464000 0 0 0 0 0 0 0 0 0 TIMING: 464000 CPU: 9400.21, 0.0193878/step Wall: 9441.78, 0.0194571/step, 0.205381 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 464000 3900.8009 6512.4186 5383.5638 1254.4229 -41.3542 -1329.4455 0.0000 36656.1160 7170.3904 59506.9129 298.1577 52336.5225 59566.3275 297.9046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 464000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 464000 WRITING COORDINATES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 464100 0 0 0 0 0 0 0 0 0 GPRESSURE: 464100 0 0 0 0 0 0 0 0 0 PRESSAVG: 464100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464100 0 0 0 0 0 0 0 0 0 ENERGY: 464100 3864.4711 6530.6867 5379.1209 1238.2540 -43.6814 -1353.4402 0.0000 36665.7574 7195.1992 59476.3676 299.1893 52281.1684 59537.7928 297.7907 PRESSURE: 464200 0 0 0 0 0 0 0 0 0 GPRESSURE: 464200 0 0 0 0 0 0 0 0 0 PRESSAVG: 464200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464200 0 0 0 0 0 0 0 0 0 ENERGY: 464200 3891.9318 6589.5283 5409.6294 1267.9727 -44.4718 -1346.5066 0.0000 36668.6319 7084.0346 59520.7503 294.5669 52436.7157 59578.5544 297.7813 LDB: ============= START OF LOAD BALANCING ============== 9447.74 LDB: ============== END OF LOAD BALANCING =============== 9447.74 LDB: =============== DONE WITH MIGRATION ================ 9447.74 PRESSURE: 464300 0 0 0 0 0 0 0 0 0 GPRESSURE: 464300 0 0 0 0 0 0 0 0 0 PRESSAVG: 464300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464300 0 0 0 0 0 0 0 0 0 ENERGY: 464300 3939.3938 6520.9728 5433.4871 1228.6030 -43.9645 -1400.9470 0.0000 36663.0120 7080.8250 59421.3821 294.4334 52340.5571 59487.7321 296.0212 LDB: ============= START OF LOAD BALANCING ============== 9449.71 LDB: ============== END OF LOAD BALANCING =============== 9449.71 LDB: =============== DONE WITH MIGRATION ================ 9449.71 PRESSURE: 464400 0 0 0 0 0 0 0 0 0 GPRESSURE: 464400 0 0 0 0 0 0 0 0 0 PRESSAVG: 464400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464400 0 0 0 0 0 0 0 0 0 ENERGY: 464400 3843.8392 6534.2053 5419.7014 1221.1970 -42.4703 -1301.8561 0.0000 36651.0309 7156.2732 59481.9207 297.5707 52325.6475 59543.8518 295.9444 PRESSURE: 464500 0 0 0 0 0 0 0 0 0 GPRESSURE: 464500 0 0 0 0 0 0 0 0 0 PRESSAVG: 464500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464500 0 0 0 0 0 0 0 0 0 ENERGY: 464500 3889.3025 6630.0480 5444.1061 1220.2147 -44.7132 -1386.3440 0.0000 36642.4477 7086.9373 59481.9992 294.6876 52395.0619 59550.4702 296.4802 PRESSURE: 464600 0 0 0 0 0 0 0 0 0 GPRESSURE: 464600 0 0 0 0 0 0 0 0 0 PRESSAVG: 464600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464600 0 0 0 0 0 0 0 0 0 ENERGY: 464600 3857.9565 6537.4857 5438.7536 1184.0215 -45.0162 -1386.1159 0.0000 36650.7244 7131.0524 59368.8621 296.5220 52237.8096 59440.2154 295.7091 PRESSURE: 464700 0 0 0 0 0 0 0 0 0 GPRESSURE: 464700 0 0 0 0 0 0 0 0 0 PRESSAVG: 464700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464700 0 0 0 0 0 0 0 0 0 ENERGY: 464700 3849.2321 6569.0332 5404.7178 1193.1624 -45.2340 -1290.7544 0.0000 36629.8584 7026.8333 59336.8487 292.1883 52310.0154 59400.9980 294.2779 PRESSURE: 464800 0 0 0 0 0 0 0 0 0 GPRESSURE: 464800 0 0 0 0 0 0 0 0 0 PRESSAVG: 464800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464800 0 0 0 0 0 0 0 0 0 ENERGY: 464800 3846.7424 6508.0643 5432.6506 1242.7674 -43.8028 -1353.4111 0.0000 36625.5029 7116.3045 59374.8182 295.9087 52258.5137 59440.5036 293.9784 PRESSURE: 464900 0 0 0 0 0 0 0 0 0 GPRESSURE: 464900 0 0 0 0 0 0 0 0 0 PRESSAVG: 464900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464900 0 0 0 0 0 0 0 0 0 ENERGY: 464900 3884.2491 6597.6157 5430.1939 1219.3716 -43.9105 -1404.5635 0.0000 36622.9152 7100.7052 59406.5767 295.2601 52305.8715 59469.0169 295.1760 PRESSURE: 465000 0 0 0 0 0 0 0 0 0 GPRESSURE: 465000 0 0 0 0 0 0 0 0 0 PRESSAVG: 465000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465000 0 0 0 0 0 0 0 0 0 TIMING: 465000 CPU: 9419.62, 0.019412/step Wall: 9461.27, 0.0194848/step, 0.200261 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 465000 3904.8011 6508.9704 5385.7237 1197.3604 -44.2538 -1386.6549 0.0000 36661.0280 7170.3753 59397.3502 298.1571 52226.9749 59463.0353 295.6565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 465100 0 0 0 0 0 0 0 0 0 GPRESSURE: 465100 0 0 0 0 0 0 0 0 0 PRESSAVG: 465100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465100 0 0 0 0 0 0 0 0 0 ENERGY: 465100 3763.1083 6582.1870 5444.6574 1219.2695 -45.9560 -1350.0026 0.0000 36640.1638 7109.8635 59363.2908 295.6409 52253.4274 59427.6137 294.6862 PRESSURE: 465200 0 0 0 0 0 0 0 0 0 GPRESSURE: 465200 0 0 0 0 0 0 0 0 0 PRESSAVG: 465200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465200 0 0 0 0 0 0 0 0 0 ENERGY: 465200 3887.3236 6515.2839 5371.6435 1265.7495 -45.2568 -1238.7479 0.0000 36613.5484 7008.0725 59377.6168 291.4082 52369.5443 59436.1304 294.7466 PRESSURE: 465300 0 0 0 0 0 0 0 0 0 GPRESSURE: 465300 0 0 0 0 0 0 0 0 0 PRESSAVG: 465300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465300 0 0 0 0 0 0 0 0 0 ENERGY: 465300 3851.6083 6583.2294 5434.7618 1220.3351 -44.5845 -1398.7187 0.0000 36625.0994 7162.6651 59434.3958 297.8365 52271.7308 59499.4705 296.4367 PRESSURE: 465400 0 0 0 0 0 0 0 0 0 GPRESSURE: 465400 0 0 0 0 0 0 0 0 0 PRESSAVG: 465400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465400 0 0 0 0 0 0 0 0 0 ENERGY: 465400 3847.9963 6491.3361 5458.5516 1196.4134 -44.8467 -1293.8980 0.0000 36632.3986 7186.9035 59474.8547 298.8444 52287.9512 59534.5930 297.0765 PRESSURE: 465500 0 0 0 0 0 0 0 0 0 GPRESSURE: 465500 0 0 0 0 0 0 0 0 0 PRESSAVG: 465500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465500 0 0 0 0 0 0 0 0 0 ENERGY: 465500 3846.0032 6566.5527 5410.0738 1232.9701 -45.0935 -1346.1907 0.0000 36645.5263 7105.8914 59415.7334 295.4757 52309.8420 59474.2875 296.3774 PRESSURE: 465600 0 0 0 0 0 0 0 0 0 GPRESSURE: 465600 0 0 0 0 0 0 0 0 0 PRESSAVG: 465600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465600 0 0 0 0 0 0 0 0 0 ENERGY: 465600 3873.0885 6573.3328 5416.9593 1254.8475 -46.0081 -1320.5538 0.0000 36637.7754 7102.1156 59491.5572 295.3187 52389.4416 59556.9681 296.6223 PRESSURE: 465700 0 0 0 0 0 0 0 0 0 GPRESSURE: 465700 0 0 0 0 0 0 0 0 0 PRESSAVG: 465700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465700 0 0 0 0 0 0 0 0 0 ENERGY: 465700 3874.1647 6509.5064 5425.7547 1242.6852 -46.8778 -1266.1849 0.0000 36651.6822 7121.4173 59512.1478 296.1213 52390.7305 59574.7588 297.5614 PRESSURE: 465800 0 0 0 0 0 0 0 0 0 GPRESSURE: 465800 0 0 0 0 0 0 0 0 0 PRESSAVG: 465800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465800 0 0 0 0 0 0 0 0 0 ENERGY: 465800 3933.6685 6674.0193 5385.5880 1224.9285 -47.2012 -1323.7797 0.0000 36603.7758 7210.7172 59661.7164 299.8346 52450.9992 59721.4769 298.6973 PRESSURE: 465900 0 0 0 0 0 0 0 0 0 GPRESSURE: 465900 0 0 0 0 0 0 0 0 0 PRESSAVG: 465900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465900 0 0 0 0 0 0 0 0 0 ENERGY: 465900 3884.2805 6594.4468 5454.7429 1235.1362 -46.8355 -1376.3957 0.0000 36614.4299 7268.4009 59628.2061 302.2332 52359.8051 59691.7932 300.9439 PRESSURE: 466000 0 0 0 0 0 0 0 0 0 GPRESSURE: 466000 0 0 0 0 0 0 0 0 0 PRESSAVG: 466000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466000 0 0 0 0 0 0 0 0 0 TIMING: 466000 CPU: 9439.04, 0.0194131/step Wall: 9480.77, 0.019501/step, 0.19501 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 466000 3849.1799 6657.2985 5448.8866 1239.5429 -44.9222 -1373.0021 0.0000 36619.8303 7189.2433 59586.0573 298.9416 52396.8140 59647.0575 299.1380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 466000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 466000 WRITING COORDINATES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466100 0 0 0 0 0 0 0 0 0 GPRESSURE: 466100 0 0 0 0 0 0 0 0 0 PRESSAVG: 466100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466100 0 0 0 0 0 0 0 0 0 ENERGY: 466100 3801.1146 6482.2878 5409.2010 1264.3632 -45.2683 -1271.0421 0.0000 36595.6276 7341.0758 59577.3595 305.2551 52236.2838 59647.7519 298.8254 PRESSURE: 466200 0 0 0 0 0 0 0 0 0 GPRESSURE: 466200 0 0 0 0 0 0 0 0 0 PRESSAVG: 466200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466200 0 0 0 0 0 0 0 0 0 ENERGY: 466200 3802.9061 6600.0789 5460.4589 1232.1205 -44.8171 -1343.1325 0.0000 36601.3612 7203.0467 59512.0226 299.5156 52308.9758 59578.2102 299.3167 PRESSURE: 466300 0 0 0 0 0 0 0 0 0 GPRESSURE: 466300 0 0 0 0 0 0 0 0 0 PRESSAVG: 466300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466300 0 0 0 0 0 0 0 0 0 ENERGY: 466300 3877.3705 6715.0864 5437.1477 1209.2354 -45.1670 -1366.8248 0.0000 36614.4668 7113.3752 59554.6902 295.7869 52441.3151 59617.7165 299.1166 PRESSURE: 466400 0 0 0 0 0 0 0 0 0 GPRESSURE: 466400 0 0 0 0 0 0 0 0 0 PRESSAVG: 466400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466400 0 0 0 0 0 0 0 0 0 ENERGY: 466400 3918.5030 6502.9206 5433.9988 1233.5866 -44.2285 -1261.0546 0.0000 36608.3499 7168.4002 59560.4761 298.0750 52392.0759 59622.4359 298.9234 PRESSURE: 466500 0 0 0 0 0 0 0 0 0 GPRESSURE: 466500 0 0 0 0 0 0 0 0 0 PRESSAVG: 466500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466500 0 0 0 0 0 0 0 0 0 ENERGY: 466500 3916.9664 6606.1852 5464.2284 1240.8964 -44.2974 -1349.4902 0.0000 36601.5880 7138.0513 59574.1281 296.8130 52436.0767 59639.9525 298.4219 PRESSURE: 466600 0 0 0 0 0 0 0 0 0 GPRESSURE: 466600 0 0 0 0 0 0 0 0 0 PRESSAVG: 466600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466600 0 0 0 0 0 0 0 0 0 ENERGY: 466600 3841.7333 6596.7620 5410.1227 1257.2317 -43.4984 -1347.5385 0.0000 36628.8123 7234.3487 59577.9739 300.8172 52343.6252 59639.2146 299.4238 PRESSURE: 466700 0 0 0 0 0 0 0 0 0 GPRESSURE: 466700 0 0 0 0 0 0 0 0 0 PRESSAVG: 466700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466700 0 0 0 0 0 0 0 0 0 ENERGY: 466700 3880.6160 6532.8800 5403.1444 1266.7569 -42.7886 -1302.6844 0.0000 36635.8203 7230.9473 59604.6920 300.6758 52373.7446 59667.3276 299.5015 PRESSURE: 466800 0 0 0 0 0 0 0 0 0 GPRESSURE: 466800 0 0 0 0 0 0 0 0 0 PRESSAVG: 466800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466800 0 0 0 0 0 0 0 0 0 ENERGY: 466800 3813.3919 6571.6937 5456.6691 1225.6206 -43.2206 -1344.6546 0.0000 36636.0983 7231.6281 59547.2264 300.7041 52315.5984 59616.9666 299.1573 PRESSURE: 466900 0 0 0 0 0 0 0 0 0 GPRESSURE: 466900 0 0 0 0 0 0 0 0 0 PRESSAVG: 466900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466900 0 0 0 0 0 0 0 0 0 ENERGY: 466900 3830.9614 6573.4024 5389.1589 1202.0372 -44.5616 -1321.4617 0.0000 36630.1359 7133.6362 59393.3087 296.6294 52259.6725 59456.3623 297.2236 PRESSURE: 467000 0 0 0 0 0 0 0 0 0 GPRESSURE: 467000 0 0 0 0 0 0 0 0 0 PRESSAVG: 467000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467000 0 0 0 0 0 0 0 0 0 TIMING: 467000 CPU: 9458.49, 0.0194497/step Wall: 9500.32, 0.0195499/step, 0.190069 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 467000 3883.3615 6660.3663 5398.0670 1238.4927 -45.4880 -1327.7215 0.0000 36623.0141 7015.1123 59445.2043 291.7010 52430.0920 59507.6371 295.0046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 467000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 467000 WRITING COORDINATES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 467100 0 0 0 0 0 0 0 0 0 GPRESSURE: 467100 0 0 0 0 0 0 0 0 0 PRESSAVG: 467100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467100 0 0 0 0 0 0 0 0 0 ENERGY: 467100 3877.3045 6538.4584 5411.7713 1237.4500 -46.5452 -1390.3247 0.0000 36631.5928 7217.8846 59477.5918 300.1326 52259.7072 59542.1512 296.3521 PRESSURE: 467200 0 0 0 0 0 0 0 0 0 GPRESSURE: 467200 0 0 0 0 0 0 0 0 0 PRESSAVG: 467200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467200 0 0 0 0 0 0 0 0 0 ENERGY: 467200 3791.6702 6581.9438 5415.9488 1238.6200 -46.2382 -1253.2564 0.0000 36623.1332 7029.0116 59380.8330 292.2789 52351.8213 59443.8200 295.5078 PRESSURE: 467300 0 0 0 0 0 0 0 0 0 GPRESSURE: 467300 0 0 0 0 0 0 0 0 0 PRESSAVG: 467300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467300 0 0 0 0 0 0 0 0 0 ENERGY: 467300 3886.1917 6614.8093 5369.6276 1263.3425 -44.1590 -1333.0300 0.0000 36628.9157 7123.0207 59508.7185 296.1880 52385.6979 59573.2374 296.3781 PRESSURE: 467400 0 0 0 0 0 0 0 0 0 GPRESSURE: 467400 0 0 0 0 0 0 0 0 0 PRESSAVG: 467400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467400 0 0 0 0 0 0 0 0 0 ENERGY: 467400 3860.3860 6606.9642 5397.6344 1257.0798 -44.2265 -1371.3962 0.0000 36627.6545 7192.6381 59526.7340 299.0828 52334.0960 59586.7494 297.8996 PRESSURE: 467500 0 0 0 0 0 0 0 0 0 GPRESSURE: 467500 0 0 0 0 0 0 0 0 0 PRESSAVG: 467500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467500 0 0 0 0 0 0 0 0 0 ENERGY: 467500 3986.8856 6554.2348 5458.5387 1261.3853 -46.5797 -1354.9794 0.0000 36610.8980 7219.3401 59689.7234 300.1931 52470.3833 59750.0304 299.5379 PRESSURE: 467600 0 0 0 0 0 0 0 0 0 GPRESSURE: 467600 0 0 0 0 0 0 0 0 0 PRESSAVG: 467600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467600 0 0 0 0 0 0 0 0 0 ENERGY: 467600 3986.6343 6645.3552 5414.7433 1237.0151 -44.8588 -1425.9293 0.0000 36621.6728 7184.4737 59619.1064 298.7433 52434.6327 59675.2190 299.4588 PRESSURE: 467700 0 0 0 0 0 0 0 0 0 GPRESSURE: 467700 0 0 0 0 0 0 0 0 0 PRESSAVG: 467700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467700 0 0 0 0 0 0 0 0 0 ENERGY: 467700 3915.3577 6590.6818 5450.0275 1271.0946 -45.8664 -1315.9299 0.0000 36603.4172 7193.9333 59662.7159 299.1367 52468.7826 59725.6472 300.0587 PRESSURE: 467800 0 0 0 0 0 0 0 0 0 GPRESSURE: 467800 0 0 0 0 0 0 0 0 0 PRESSAVG: 467800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467800 0 0 0 0 0 0 0 0 0 ENERGY: 467800 3879.4404 6600.6070 5387.0906 1278.4973 -43.6629 -1345.0039 0.0000 36605.5048 7237.4568 59599.9301 300.9465 52362.4733 59659.9871 300.5593 PRESSURE: 467900 0 0 0 0 0 0 0 0 0 GPRESSURE: 467900 0 0 0 0 0 0 0 0 0 PRESSAVG: 467900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467900 0 0 0 0 0 0 0 0 0 ENERGY: 467900 3902.3371 6554.5375 5390.3068 1244.4590 -43.9974 -1293.6238 0.0000 36602.1860 7242.0835 59598.2887 301.1388 52356.2052 59664.9001 299.1541 PRESSURE: 468000 0 0 0 0 0 0 0 0 0 GPRESSURE: 468000 0 0 0 0 0 0 0 0 0 PRESSAVG: 468000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468000 0 0 0 0 0 0 0 0 0 TIMING: 468000 CPU: 9477.89, 0.0193978/step Wall: 9519.79, 0.0194738/step, 0.18392 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 468000 3962.5370 6550.1125 5429.3750 1260.9640 -47.1651 -1403.0669 0.0000 36617.1436 7188.0085 59557.9085 298.8903 52369.9000 59625.6220 298.5464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 468000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 468000 WRITING COORDINATES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 468100 0 0 0 0 0 0 0 0 0 GPRESSURE: 468100 0 0 0 0 0 0 0 0 0 PRESSAVG: 468100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468100 0 0 0 0 0 0 0 0 0 ENERGY: 468100 3905.5490 6545.8656 5428.6699 1178.4738 -46.0926 -1298.7636 0.0000 36590.4040 7237.4521 59541.5583 300.9463 52304.1062 59607.8774 298.3965 PRESSURE: 468200 0 0 0 0 0 0 0 0 0 GPRESSURE: 468200 0 0 0 0 0 0 0 0 0 PRESSAVG: 468200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468200 0 0 0 0 0 0 0 0 0 ENERGY: 468200 3897.1943 6657.4033 5424.0487 1215.8043 -46.2073 -1305.6784 0.0000 36596.4581 7184.5520 59623.5752 298.7466 52439.0231 59685.7692 299.4246 LDB: ============= START OF LOAD BALANCING ============== 9525.76 LDB: ============== END OF LOAD BALANCING =============== 9525.77 LDB: =============== DONE WITH MIGRATION ================ 9525.77 PRESSURE: 468300 0 0 0 0 0 0 0 0 0 GPRESSURE: 468300 0 0 0 0 0 0 0 0 0 PRESSAVG: 468300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468300 0 0 0 0 0 0 0 0 0 ENERGY: 468300 3947.4395 6570.6435 5472.0498 1244.4064 -45.3414 -1393.4536 0.0000 36608.6880 7218.0941 59622.5264 300.1413 52404.4323 59689.9705 300.0741 LDB: ============= START OF LOAD BALANCING ============== 9527.73 LDB: ============== END OF LOAD BALANCING =============== 9527.73 LDB: =============== DONE WITH MIGRATION ================ 9527.74 PRESSURE: 468400 0 0 0 0 0 0 0 0 0 GPRESSURE: 468400 0 0 0 0 0 0 0 0 0 PRESSAVG: 468400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468400 0 0 0 0 0 0 0 0 0 ENERGY: 468400 3842.7501 6693.2233 5428.5890 1213.8436 -45.2722 -1280.1609 0.0000 36608.8716 7216.6661 59678.5106 300.0819 52461.8445 59741.3751 300.0276 PRESSURE: 468500 0 0 0 0 0 0 0 0 0 GPRESSURE: 468500 0 0 0 0 0 0 0 0 0 PRESSAVG: 468500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468500 0 0 0 0 0 0 0 0 0 ENERGY: 468500 3896.0643 6634.3986 5423.2463 1238.8780 -43.7379 -1346.3903 0.0000 36626.9019 7189.2892 59618.6499 298.9436 52429.3607 59679.1020 300.7039 PRESSURE: 468600 0 0 0 0 0 0 0 0 0 GPRESSURE: 468600 0 0 0 0 0 0 0 0 0 PRESSAVG: 468600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468600 0 0 0 0 0 0 0 0 0 ENERGY: 468600 3957.4648 6510.0695 5415.6156 1243.4541 -44.0136 -1298.7555 0.0000 36619.5477 7188.6535 59592.0360 298.9171 52403.3826 59656.6749 299.7128 PRESSURE: 468700 0 0 0 0 0 0 0 0 0 GPRESSURE: 468700 0 0 0 0 0 0 0 0 0 PRESSAVG: 468700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468700 0 0 0 0 0 0 0 0 0 ENERGY: 468700 3913.3210 6579.2071 5416.7511 1208.2026 -44.8623 -1294.4214 0.0000 36609.6561 7184.4675 59572.3215 298.7431 52387.8541 59642.6614 299.1883 PRESSURE: 468800 0 0 0 0 0 0 0 0 0 GPRESSURE: 468800 0 0 0 0 0 0 0 0 0 PRESSAVG: 468800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468800 0 0 0 0 0 0 0 0 0 ENERGY: 468800 3953.8464 6567.2869 5426.8894 1210.5299 -44.1817 -1347.6498 0.0000 36636.6880 7232.3807 59635.7899 300.7354 52403.4091 59699.4983 299.0437 PRESSURE: 468900 0 0 0 0 0 0 0 0 0 GPRESSURE: 468900 0 0 0 0 0 0 0 0 0 PRESSAVG: 468900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468900 0 0 0 0 0 0 0 0 0 ENERGY: 468900 3890.0653 6684.6489 5379.0020 1245.0419 -42.9985 -1316.1556 0.0000 36624.3649 7141.7254 59605.6943 296.9658 52463.9690 59665.4966 299.7117 PRESSURE: 469000 0 0 0 0 0 0 0 0 0 GPRESSURE: 469000 0 0 0 0 0 0 0 0 0 PRESSAVG: 469000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469000 0 0 0 0 0 0 0 0 0 TIMING: 469000 CPU: 9497.28, 0.019399/step Wall: 9539.27, 0.019478/step, 0.178548 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 469000 3882.6910 6579.9324 5393.8179 1254.9024 -45.8098 -1341.3707 0.0000 36635.5717 7227.5388 59587.2736 300.5340 52359.7349 59653.8215 298.9100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 469000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 469000 WRITING COORDINATES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 469100 0 0 0 0 0 0 0 0 0 GPRESSURE: 469100 0 0 0 0 0 0 0 0 0 PRESSAVG: 469100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469100 0 0 0 0 0 0 0 0 0 ENERGY: 469100 3954.5046 6636.1528 5390.9746 1265.6846 -47.5089 -1378.0211 0.0000 36630.5347 7109.5416 59561.8631 295.6275 52452.3215 59623.0995 299.3751 PRESSURE: 469200 0 0 0 0 0 0 0 0 0 GPRESSURE: 469200 0 0 0 0 0 0 0 0 0 PRESSAVG: 469200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469200 0 0 0 0 0 0 0 0 0 ENERGY: 469200 3989.1790 6667.0166 5393.5863 1208.4827 -46.3554 -1394.5118 0.0000 36612.8325 7175.7283 59605.9581 298.3797 52430.2298 59666.5321 299.1103 PRESSURE: 469300 0 0 0 0 0 0 0 0 0 GPRESSURE: 469300 0 0 0 0 0 0 0 0 0 PRESSAVG: 469300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469300 0 0 0 0 0 0 0 0 0 ENERGY: 469300 4045.9088 6599.9784 5415.3757 1216.8188 -45.1437 -1367.9423 0.0000 36587.7136 7134.3213 59587.0306 296.6579 52452.7093 59644.2679 299.9645 PRESSURE: 469400 0 0 0 0 0 0 0 0 0 GPRESSURE: 469400 0 0 0 0 0 0 0 0 0 PRESSAVG: 469400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469400 0 0 0 0 0 0 0 0 0 ENERGY: 469400 3932.9328 6538.9484 5407.6286 1240.4628 -45.1791 -1340.0222 0.0000 36600.5295 7168.2754 59503.5762 298.0698 52335.3008 59568.3259 298.3282 PRESSURE: 469500 0 0 0 0 0 0 0 0 0 GPRESSURE: 469500 0 0 0 0 0 0 0 0 0 PRESSAVG: 469500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469500 0 0 0 0 0 0 0 0 0 ENERGY: 469500 3920.5762 6582.8770 5426.5230 1233.0396 -44.5395 -1326.8367 0.0000 36621.8022 7105.8905 59519.3324 295.4757 52413.4418 59580.9738 297.9454 PRESSURE: 469600 0 0 0 0 0 0 0 0 0 GPRESSURE: 469600 0 0 0 0 0 0 0 0 0 PRESSAVG: 469600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469600 0 0 0 0 0 0 0 0 0 ENERGY: 469600 3880.6976 6526.4563 5465.0610 1213.1043 -43.1750 -1380.6157 0.0000 36613.5825 7181.2257 59456.3369 298.6083 52275.1112 59520.6402 296.3402 PRESSURE: 469700 0 0 0 0 0 0 0 0 0 GPRESSURE: 469700 0 0 0 0 0 0 0 0 0 PRESSAVG: 469700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469700 0 0 0 0 0 0 0 0 0 ENERGY: 469700 3919.7597 6505.2508 5387.3986 1222.3445 -45.3039 -1238.7821 0.0000 36623.0805 7168.5276 59542.2755 298.0802 52373.7479 59604.7565 296.7684 PRESSURE: 469800 0 0 0 0 0 0 0 0 0 GPRESSURE: 469800 0 0 0 0 0 0 0 0 0 PRESSAVG: 469800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469800 0 0 0 0 0 0 0 0 0 ENERGY: 469800 3933.9814 6590.0493 5450.6537 1272.3726 -46.2907 -1391.3870 0.0000 36652.1479 7125.7125 59587.2397 296.2999 52461.5272 59643.9532 297.1502 PRESSURE: 469900 0 0 0 0 0 0 0 0 0 GPRESSURE: 469900 0 0 0 0 0 0 0 0 0 PRESSAVG: 469900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469900 0 0 0 0 0 0 0 0 0 ENERGY: 469900 3875.4539 6647.9375 5368.4382 1212.9838 -44.5606 -1317.6985 0.0000 36616.2853 7191.3251 59550.1647 299.0282 52358.8396 59615.5874 298.3716 PRESSURE: 470000 0 0 0 0 0 0 0 0 0 GPRESSURE: 470000 0 0 0 0 0 0 0 0 0 PRESSAVG: 470000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470000 0 0 0 0 0 0 0 0 0 TIMING: 470000 CPU: 9516.68, 0.0193981/step Wall: 9558.81, 0.0195353/step, 0.173647 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470000 3955.6881 6534.3383 5428.8125 1230.2861 -44.7595 -1334.0555 0.0000 36609.6543 7102.8597 59482.8240 295.3497 52379.9643 59542.2458 297.2506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 470100 0 0 0 0 0 0 0 0 0 GPRESSURE: 470100 0 0 0 0 0 0 0 0 0 PRESSAVG: 470100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470100 0 0 0 0 0 0 0 0 0 ENERGY: 470100 3931.5445 6614.0286 5403.3224 1248.5716 -44.3076 -1368.8087 0.0000 36631.6777 7156.5775 59572.6060 297.5833 52416.0285 59634.8230 297.6840 PRESSURE: 470200 0 0 0 0 0 0 0 0 0 GPRESSURE: 470200 0 0 0 0 0 0 0 0 0 PRESSAVG: 470200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470200 0 0 0 0 0 0 0 0 0 ENERGY: 470200 3841.3095 6582.4555 5382.5227 1258.5381 -43.3155 -1315.6256 0.0000 36652.7295 7219.2957 59577.9098 300.1913 52358.6141 59636.0227 299.8772 PRESSURE: 470300 0 0 0 0 0 0 0 0 0 GPRESSURE: 470300 0 0 0 0 0 0 0 0 0 PRESSAVG: 470300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470300 0 0 0 0 0 0 0 0 0 ENERGY: 470300 3865.4223 6521.4786 5432.2098 1234.8461 -43.0983 -1287.2294 0.0000 36633.7027 7208.1431 59565.4749 299.7275 52357.3319 59627.8586 299.1576 PRESSURE: 470400 0 0 0 0 0 0 0 0 0 GPRESSURE: 470400 0 0 0 0 0 0 0 0 0 PRESSAVG: 470400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470400 0 0 0 0 0 0 0 0 0 ENERGY: 470400 3937.6226 6610.2904 5419.8080 1205.0864 -44.7470 -1291.8399 0.0000 36621.9822 7190.3852 59648.5879 298.9891 52458.2027 59714.3982 299.2401 PRESSURE: 470500 0 0 0 0 0 0 0 0 0 GPRESSURE: 470500 0 0 0 0 0 0 0 0 0 PRESSAVG: 470500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470500 0 0 0 0 0 0 0 0 0 ENERGY: 470500 3890.7878 6707.5801 5351.2554 1201.8521 -43.3722 -1399.5068 0.0000 36633.7423 7231.3269 59573.6657 300.6916 52342.3388 59641.5373 299.1654 PRESSURE: 470600 0 0 0 0 0 0 0 0 0 GPRESSURE: 470600 0 0 0 0 0 0 0 0 0 PRESSAVG: 470600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470600 0 0 0 0 0 0 0 0 0 ENERGY: 470600 3908.4522 6540.8360 5430.4585 1237.3724 -43.7605 -1295.7038 0.0000 36592.5590 7145.7952 59516.0089 297.1350 52370.2138 59573.3703 298.0776 PRESSURE: 470700 0 0 0 0 0 0 0 0 0 GPRESSURE: 470700 0 0 0 0 0 0 0 0 0 PRESSAVG: 470700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470700 0 0 0 0 0 0 0 0 0 ENERGY: 470700 3847.2141 6661.9884 5426.3520 1226.3381 -43.2724 -1309.0930 0.0000 36601.5915 7134.1435 59545.2623 296.6505 52411.1188 59602.1275 297.5137 PRESSURE: 470800 0 0 0 0 0 0 0 0 0 GPRESSURE: 470800 0 0 0 0 0 0 0 0 0 PRESSAVG: 470800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470800 0 0 0 0 0 0 0 0 0 ENERGY: 470800 3932.9295 6613.6466 5420.6708 1217.9779 -45.0245 -1384.3012 0.0000 36593.5498 7153.1393 59502.5882 297.4404 52349.4489 59566.2190 298.1504 PRESSURE: 470900 0 0 0 0 0 0 0 0 0 GPRESSURE: 470900 0 0 0 0 0 0 0 0 0 PRESSAVG: 470900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470900 0 0 0 0 0 0 0 0 0 ENERGY: 470900 3918.3887 6645.9750 5423.3172 1216.4198 -42.7641 -1312.5947 0.0000 36598.7263 7069.6859 59517.1542 293.9702 52447.4683 59579.7056 297.5000 PRESSURE: 471000 0 0 0 0 0 0 0 0 0 GPRESSURE: 471000 0 0 0 0 0 0 0 0 0 PRESSAVG: 471000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471000 0 0 0 0 0 0 0 0 0 TIMING: 471000 CPU: 9536.11, 0.0194254/step Wall: 9578.3, 0.0194974/step, 0.167894 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 471000 3837.8428 6639.8452 5433.7402 1202.9663 -42.7249 -1332.4119 0.0000 36624.8992 7142.2074 59506.3642 296.9858 52364.1568 59567.3221 298.1025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 471000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 471000 WRITING COORDINATES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471100 0 0 0 0 0 0 0 0 0 GPRESSURE: 471100 0 0 0 0 0 0 0 0 0 PRESSAVG: 471100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471100 0 0 0 0 0 0 0 0 0 ENERGY: 471100 3994.3861 6588.5509 5365.9360 1213.2738 -42.9227 -1323.5073 0.0000 36613.5805 7188.4940 59597.7913 298.9105 52409.2973 59659.1113 298.7233 PRESSURE: 471200 0 0 0 0 0 0 0 0 0 GPRESSURE: 471200 0 0 0 0 0 0 0 0 0 PRESSAVG: 471200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471200 0 0 0 0 0 0 0 0 0 ENERGY: 471200 3894.7726 6664.4785 5404.5006 1251.6608 -42.9429 -1294.7302 0.0000 36607.4413 7205.8726 59691.0534 299.6331 52485.1808 59749.9697 299.5794 PRESSURE: 471300 0 0 0 0 0 0 0 0 0 GPRESSURE: 471300 0 0 0 0 0 0 0 0 0 PRESSAVG: 471300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471300 0 0 0 0 0 0 0 0 0 ENERGY: 471300 3884.6120 6661.1555 5387.8761 1223.9827 -42.8241 -1314.1771 0.0000 36611.2422 7216.9771 59628.8444 300.0949 52411.8674 59693.5241 300.0852 PRESSURE: 471400 0 0 0 0 0 0 0 0 0 GPRESSURE: 471400 0 0 0 0 0 0 0 0 0 PRESSAVG: 471400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471400 0 0 0 0 0 0 0 0 0 ENERGY: 471400 3924.9788 6656.1002 5369.7680 1215.8676 -44.2433 -1311.0063 0.0000 36631.4002 7217.5548 59660.4200 300.1189 52442.8653 59719.6349 300.0864 PRESSURE: 471500 0 0 0 0 0 0 0 0 0 GPRESSURE: 471500 0 0 0 0 0 0 0 0 0 PRESSAVG: 471500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471500 0 0 0 0 0 0 0 0 0 ENERGY: 471500 3887.8388 6656.9460 5470.5263 1232.2483 -43.8912 -1323.4579 0.0000 36636.5106 7159.0878 59675.8088 297.6877 52516.7209 59734.7682 300.8384 PRESSURE: 471600 0 0 0 0 0 0 0 0 0 GPRESSURE: 471600 0 0 0 0 0 0 0 0 0 PRESSAVG: 471600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471600 0 0 0 0 0 0 0 0 0 ENERGY: 471600 3884.6538 6581.1193 5410.6896 1257.9937 -44.4372 -1274.2974 0.0000 36646.4830 7301.4528 59763.6576 303.6075 52462.2048 59831.1883 301.8502 PRESSURE: 471700 0 0 0 0 0 0 0 0 0 GPRESSURE: 471700 0 0 0 0 0 0 0 0 0 PRESSAVG: 471700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471700 0 0 0 0 0 0 0 0 0 ENERGY: 471700 3846.3592 6605.9021 5444.9235 1229.1146 -43.9905 -1344.5062 0.0000 36642.9861 7249.6554 59630.4443 301.4537 52380.7889 59703.0076 300.8918 PRESSURE: 471800 0 0 0 0 0 0 0 0 0 GPRESSURE: 471800 0 0 0 0 0 0 0 0 0 PRESSAVG: 471800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471800 0 0 0 0 0 0 0 0 0 ENERGY: 471800 3887.9654 6615.2015 5400.7137 1232.5608 -44.7697 -1336.2304 0.0000 36639.8014 7291.9791 59687.2219 303.2136 52395.2427 59749.3281 299.7467 PRESSURE: 471900 0 0 0 0 0 0 0 0 0 GPRESSURE: 471900 0 0 0 0 0 0 0 0 0 PRESSAVG: 471900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471900 0 0 0 0 0 0 0 0 0 ENERGY: 471900 3923.7475 6651.8493 5366.4572 1193.5531 -44.7178 -1303.2787 0.0000 36662.0620 7241.0816 59690.7543 301.0972 52449.6727 59755.2680 301.0911 PRESSURE: 472000 0 0 0 0 0 0 0 0 0 GPRESSURE: 472000 0 0 0 0 0 0 0 0 0 PRESSAVG: 472000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472000 0 0 0 0 0 0 0 0 0 TIMING: 472000 CPU: 9555.52, 0.0194136/step Wall: 9597.79, 0.0194829/step, 0.162358 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 472000 3929.7360 6535.1795 5397.6254 1245.0560 -46.2904 -1225.7769 0.0000 36646.6031 7137.5484 59619.6812 296.7921 52482.1328 59681.6142 300.3257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 472000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 472000 WRITING COORDINATES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 472100 0 0 0 0 0 0 0 0 0 GPRESSURE: 472100 0 0 0 0 0 0 0 0 0 PRESSAVG: 472100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472100 0 0 0 0 0 0 0 0 0 ENERGY: 472100 3949.0901 6650.7487 5386.6016 1218.3145 -45.4024 -1342.9107 0.0000 36578.3615 7257.2618 59652.0650 301.7700 52394.8032 59715.8889 300.0589 PRESSURE: 472200 0 0 0 0 0 0 0 0 0 GPRESSURE: 472200 0 0 0 0 0 0 0 0 0 PRESSAVG: 472200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472200 0 0 0 0 0 0 0 0 0 ENERGY: 472200 3882.4286 6634.3144 5421.5789 1216.7243 -42.8939 -1269.4179 0.0000 36585.8097 7239.3186 59667.8626 301.0239 52428.5441 59736.9461 300.6463 LDB: ============= START OF LOAD BALANCING ============== 9603.76 LDB: ============== END OF LOAD BALANCING =============== 9603.77 LDB: =============== DONE WITH MIGRATION ================ 9603.77 PRESSURE: 472300 0 0 0 0 0 0 0 0 0 GPRESSURE: 472300 0 0 0 0 0 0 0 0 0 PRESSAVG: 472300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472300 0 0 0 0 0 0 0 0 0 ENERGY: 472300 3847.9581 6637.3029 5443.1841 1213.5662 -44.3702 -1264.6573 0.0000 36585.4707 7166.5019 59584.9565 297.9960 52418.4546 59644.5140 299.5644 LDB: ============= START OF LOAD BALANCING ============== 9605.74 LDB: ============== END OF LOAD BALANCING =============== 9605.74 LDB: =============== DONE WITH MIGRATION ================ 9605.74 PRESSURE: 472400 0 0 0 0 0 0 0 0 0 GPRESSURE: 472400 0 0 0 0 0 0 0 0 0 PRESSAVG: 472400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472400 0 0 0 0 0 0 0 0 0 ENERGY: 472400 3932.6091 6639.7626 5469.1020 1221.5649 -43.4465 -1425.7765 0.0000 36620.8510 7169.4479 59584.1145 298.1185 52414.6665 59648.6165 299.0202 PRESSURE: 472500 0 0 0 0 0 0 0 0 0 GPRESSURE: 472500 0 0 0 0 0 0 0 0 0 PRESSAVG: 472500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472500 0 0 0 0 0 0 0 0 0 ENERGY: 472500 3879.9744 6597.0850 5429.0954 1189.7317 -43.7208 -1262.3637 0.0000 36610.8712 7236.0734 59636.7465 300.8889 52400.6731 59701.0284 298.7395 PRESSURE: 472600 0 0 0 0 0 0 0 0 0 GPRESSURE: 472600 0 0 0 0 0 0 0 0 0 PRESSAVG: 472600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472600 0 0 0 0 0 0 0 0 0 ENERGY: 472600 3933.9604 6636.5756 5429.4830 1228.2032 -45.1842 -1383.2318 0.0000 36619.1581 7176.2304 59595.1947 298.4005 52418.9643 59667.7647 300.3474 PRESSURE: 472700 0 0 0 0 0 0 0 0 0 GPRESSURE: 472700 0 0 0 0 0 0 0 0 0 PRESSAVG: 472700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472700 0 0 0 0 0 0 0 0 0 ENERGY: 472700 3931.8512 6616.2909 5392.6779 1226.0547 -45.1157 -1404.7587 0.0000 36606.5660 7323.7457 59647.3120 304.5345 52323.5663 59721.3459 299.7667 PRESSURE: 472800 0 0 0 0 0 0 0 0 0 GPRESSURE: 472800 0 0 0 0 0 0 0 0 0 PRESSAVG: 472800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472800 0 0 0 0 0 0 0 0 0 ENERGY: 472800 3913.7976 6655.1598 5405.7786 1235.6039 -46.8004 -1318.1371 0.0000 36583.9473 7331.1526 59760.5024 304.8425 52429.3499 59829.8166 301.4246 PRESSURE: 472900 0 0 0 0 0 0 0 0 0 GPRESSURE: 472900 0 0 0 0 0 0 0 0 0 PRESSAVG: 472900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472900 0 0 0 0 0 0 0 0 0 ENERGY: 472900 4002.6005 6669.4459 5404.8269 1151.3476 -46.5763 -1303.0846 0.0000 36606.0153 7213.3089 59697.8842 299.9423 52484.5753 59768.1161 302.4311 PRESSURE: 473000 0 0 0 0 0 0 0 0 0 GPRESSURE: 473000 0 0 0 0 0 0 0 0 0 PRESSAVG: 473000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473000 0 0 0 0 0 0 0 0 0 TIMING: 473000 CPU: 9574.95, 0.0194265/step Wall: 9617.29, 0.0195078/step, 0.157146 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 473000 3935.2034 6570.8051 5461.0811 1213.4308 -47.8252 -1330.5480 0.0000 36614.1232 7227.3444 59643.6147 300.5260 52416.2703 59710.3438 300.5420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 473000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 473000 WRITING COORDINATES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 473100 0 0 0 0 0 0 0 0 0 GPRESSURE: 473100 0 0 0 0 0 0 0 0 0 PRESSAVG: 473100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473100 0 0 0 0 0 0 0 0 0 ENERGY: 473100 3901.1496 6641.8390 5407.8483 1252.1493 -45.7283 -1331.9835 0.0000 36622.4788 7216.1640 59663.9171 300.0611 52447.7532 59734.4627 299.3401 PRESSURE: 473200 0 0 0 0 0 0 0 0 0 GPRESSURE: 473200 0 0 0 0 0 0 0 0 0 PRESSAVG: 473200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473200 0 0 0 0 0 0 0 0 0 ENERGY: 473200 3951.4770 6648.9635 5396.7727 1235.9889 -45.1214 -1395.8937 0.0000 36636.4222 7241.1423 59669.7514 301.0997 52428.6091 59735.2697 300.8968 PRESSURE: 473300 0 0 0 0 0 0 0 0 0 GPRESSURE: 473300 0 0 0 0 0 0 0 0 0 PRESSAVG: 473300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473300 0 0 0 0 0 0 0 0 0 ENERGY: 473300 3864.4313 6578.7096 5399.4028 1226.7693 -44.1868 -1291.8033 0.0000 36636.0018 7226.2316 59595.5563 300.4797 52369.3247 59664.8521 299.2079 PRESSURE: 473400 0 0 0 0 0 0 0 0 0 GPRESSURE: 473400 0 0 0 0 0 0 0 0 0 PRESSAVG: 473400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473400 0 0 0 0 0 0 0 0 0 ENERGY: 473400 3961.7165 6595.1797 5443.3874 1208.3559 -45.2095 -1384.3861 0.0000 36623.8642 7193.4800 59596.3880 299.1178 52402.9080 59660.2681 299.2486 PRESSURE: 473500 0 0 0 0 0 0 0 0 0 GPRESSURE: 473500 0 0 0 0 0 0 0 0 0 PRESSAVG: 473500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473500 0 0 0 0 0 0 0 0 0 ENERGY: 473500 3926.1110 6592.3870 5431.5048 1215.7018 -43.1801 -1327.5452 0.0000 36615.2934 7134.5513 59544.8241 296.6675 52410.2727 59608.7927 297.7483 PRESSURE: 473600 0 0 0 0 0 0 0 0 0 GPRESSURE: 473600 0 0 0 0 0 0 0 0 0 PRESSAVG: 473600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473600 0 0 0 0 0 0 0 0 0 ENERGY: 473600 3919.0631 6524.0139 5480.3503 1267.0914 -43.8265 -1364.7896 0.0000 36628.1613 7169.0934 59579.1573 298.1038 52410.0639 59641.6810 297.7149 PRESSURE: 473700 0 0 0 0 0 0 0 0 0 GPRESSURE: 473700 0 0 0 0 0 0 0 0 0 PRESSAVG: 473700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473700 0 0 0 0 0 0 0 0 0 ENERGY: 473700 3893.8701 6545.9464 5459.0753 1219.6955 -45.6162 -1356.3811 0.0000 36630.7271 7217.6991 59565.0162 300.1249 52347.3171 59630.2960 298.7137 PRESSURE: 473800 0 0 0 0 0 0 0 0 0 GPRESSURE: 473800 0 0 0 0 0 0 0 0 0 PRESSAVG: 473800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473800 0 0 0 0 0 0 0 0 0 ENERGY: 473800 3834.6268 6676.6258 5436.6952 1219.6505 -46.2428 -1341.7190 0.0000 36622.4904 7172.5879 59574.7148 298.2491 52402.1269 59637.0596 298.9483 PRESSURE: 473900 0 0 0 0 0 0 0 0 0 GPRESSURE: 473900 0 0 0 0 0 0 0 0 0 PRESSAVG: 473900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473900 0 0 0 0 0 0 0 0 0 ENERGY: 473900 3879.2109 6617.9655 5414.8987 1213.7021 -44.7548 -1346.0353 0.0000 36647.5755 7178.1953 59560.7580 298.4823 52382.5627 59624.6095 298.4769 PRESSURE: 474000 0 0 0 0 0 0 0 0 0 GPRESSURE: 474000 0 0 0 0 0 0 0 0 0 PRESSAVG: 474000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474000 0 0 0 0 0 0 0 0 0 TIMING: 474000 CPU: 9594.37, 0.0194213/step Wall: 9636.83, 0.0195347/step, 0.151937 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 474000 3939.4301 6716.1120 5418.9396 1208.1243 -43.6075 -1348.5373 0.0000 36621.1531 7095.7724 59607.3867 295.0550 52511.6143 59666.5479 299.8117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 474000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 474000 WRITING COORDINATES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 474100 0 0 0 0 0 0 0 0 0 GPRESSURE: 474100 0 0 0 0 0 0 0 0 0 PRESSAVG: 474100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474100 0 0 0 0 0 0 0 0 0 ENERGY: 474100 3896.8292 6654.6069 5407.9188 1209.9988 -44.5352 -1349.3233 0.0000 36589.2521 7267.1246 59631.8719 302.1801 52364.7473 59696.6297 299.8856 PRESSURE: 474200 0 0 0 0 0 0 0 0 0 GPRESSURE: 474200 0 0 0 0 0 0 0 0 0 PRESSAVG: 474200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474200 0 0 0 0 0 0 0 0 0 ENERGY: 474200 3934.4475 6580.8257 5456.9180 1249.9900 -44.2204 -1354.4004 0.0000 36602.6067 7250.9437 59677.1109 301.5073 52426.1671 59739.5503 300.9543 PRESSURE: 474300 0 0 0 0 0 0 0 0 0 GPRESSURE: 474300 0 0 0 0 0 0 0 0 0 PRESSAVG: 474300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474300 0 0 0 0 0 0 0 0 0 ENERGY: 474300 3968.8942 6623.0536 5434.9848 1256.7167 -45.0243 -1332.7000 0.0000 36591.5845 7197.9562 59695.4657 299.3039 52497.5095 59753.6675 301.1735 PRESSURE: 474400 0 0 0 0 0 0 0 0 0 GPRESSURE: 474400 0 0 0 0 0 0 0 0 0 PRESSAVG: 474400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474400 0 0 0 0 0 0 0 0 0 ENERGY: 474400 3953.3141 6564.3693 5446.7891 1253.1910 -46.1089 -1338.9494 0.0000 36614.2197 7243.2433 59690.0680 301.1871 52446.8247 59755.5300 301.8944 PRESSURE: 474500 0 0 0 0 0 0 0 0 0 GPRESSURE: 474500 0 0 0 0 0 0 0 0 0 PRESSAVG: 474500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474500 0 0 0 0 0 0 0 0 0 ENERGY: 474500 4024.6435 6639.9988 5404.6380 1252.1212 -46.9117 -1357.4266 0.0000 36590.4101 7178.9917 59686.4649 298.5154 52507.4733 59747.5882 300.9529 PRESSURE: 474600 0 0 0 0 0 0 0 0 0 GPRESSURE: 474600 0 0 0 0 0 0 0 0 0 PRESSAVG: 474600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474600 0 0 0 0 0 0 0 0 0 ENERGY: 474600 3901.0692 6565.5864 5430.3225 1260.0647 -48.2434 -1314.2634 0.0000 36586.1488 7300.6593 59681.3439 303.5745 52380.6846 59741.4877 301.8940 PRESSURE: 474700 0 0 0 0 0 0 0 0 0 GPRESSURE: 474700 0 0 0 0 0 0 0 0 0 PRESSAVG: 474700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474700 0 0 0 0 0 0 0 0 0 ENERGY: 474700 3950.0249 6522.1240 5417.2998 1215.0556 -47.2413 -1250.6210 0.0000 36601.9147 7158.6404 59567.1971 297.6691 52408.5567 59634.6290 299.8239 PRESSURE: 474800 0 0 0 0 0 0 0 0 0 GPRESSURE: 474800 0 0 0 0 0 0 0 0 0 PRESSAVG: 474800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474800 0 0 0 0 0 0 0 0 0 ENERGY: 474800 3939.3772 6524.6229 5403.5146 1198.8716 -47.8642 -1300.7343 0.0000 36601.4219 7238.3453 59557.5550 300.9834 52319.2097 59617.9786 299.0232 PRESSURE: 474900 0 0 0 0 0 0 0 0 0 GPRESSURE: 474900 0 0 0 0 0 0 0 0 0 PRESSAVG: 474900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474900 0 0 0 0 0 0 0 0 0 ENERGY: 474900 3896.5478 6484.1730 5420.3372 1226.6461 -46.3744 -1286.4357 0.0000 36617.7633 7235.6318 59548.2891 300.8706 52312.6573 59614.4092 299.3596 PRESSURE: 475000 0 0 0 0 0 0 0 0 0 GPRESSURE: 475000 0 0 0 0 0 0 0 0 0 PRESSAVG: 475000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475000 0 0 0 0 0 0 0 0 0 TIMING: 475000 CPU: 9613.85, 0.0194844/step Wall: 9656.39, 0.0195579/step, 0.146684 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 475000 3976.6183 6638.3442 5427.6843 1219.3893 -44.3097 -1402.6257 0.0000 36637.2006 7062.7392 59515.0406 293.6814 52452.3014 59583.5028 297.7058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 475100 0 0 0 0 0 0 0 0 0 GPRESSURE: 475100 0 0 0 0 0 0 0 0 0 PRESSAVG: 475100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475100 0 0 0 0 0 0 0 0 0 ENERGY: 475100 3816.7613 6574.5772 5434.5206 1240.8810 -44.8080 -1295.3772 0.0000 36649.3071 7214.6883 59590.5503 299.9997 52375.8620 59657.6489 298.8236 PRESSURE: 475200 0 0 0 0 0 0 0 0 0 GPRESSURE: 475200 0 0 0 0 0 0 0 0 0 PRESSAVG: 475200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475200 0 0 0 0 0 0 0 0 0 ENERGY: 475200 3898.0009 6548.1465 5419.4653 1200.5963 -44.5516 -1311.2246 0.0000 36651.7514 7124.2816 59486.4658 296.2404 52362.1842 59550.7699 296.9307 PRESSURE: 475300 0 0 0 0 0 0 0 0 0 GPRESSURE: 475300 0 0 0 0 0 0 0 0 0 PRESSAVG: 475300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475300 0 0 0 0 0 0 0 0 0 ENERGY: 475300 3813.7933 6471.6242 5431.1152 1242.8147 -44.7549 -1308.7602 0.0000 36663.3975 7266.6396 59535.8694 302.1599 52269.2297 59599.1354 298.7536 PRESSURE: 475400 0 0 0 0 0 0 0 0 0 GPRESSURE: 475400 0 0 0 0 0 0 0 0 0 PRESSAVG: 475400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475400 0 0 0 0 0 0 0 0 0 ENERGY: 475400 3833.1227 6681.9152 5385.4065 1207.2762 -46.8247 -1406.3784 0.0000 36639.8358 7195.4880 59489.8412 299.2013 52294.3533 59557.1677 298.8973 PRESSURE: 475500 0 0 0 0 0 0 0 0 0 GPRESSURE: 475500 0 0 0 0 0 0 0 0 0 PRESSAVG: 475500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475500 0 0 0 0 0 0 0 0 0 ENERGY: 475500 3875.1437 6599.9705 5390.2180 1237.3859 -47.2329 -1331.9004 0.0000 36628.5384 7180.7937 59532.9171 298.5903 52352.1234 59595.3620 297.4603 PRESSURE: 475600 0 0 0 0 0 0 0 0 0 GPRESSURE: 475600 0 0 0 0 0 0 0 0 0 PRESSAVG: 475600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475600 0 0 0 0 0 0 0 0 0 ENERGY: 475600 3871.1811 6635.3175 5388.8698 1209.9392 -47.3215 -1276.7621 0.0000 36634.5213 7249.4127 59665.1580 301.4436 52415.7453 59721.5858 299.2401 PRESSURE: 475700 0 0 0 0 0 0 0 0 0 GPRESSURE: 475700 0 0 0 0 0 0 0 0 0 PRESSAVG: 475700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475700 0 0 0 0 0 0 0 0 0 ENERGY: 475700 3888.9343 6663.5321 5393.0765 1219.3919 -47.1961 -1314.6494 0.0000 36612.0628 7227.6399 59642.7919 300.5382 52415.1520 59707.5279 301.0236 PRESSURE: 475800 0 0 0 0 0 0 0 0 0 GPRESSURE: 475800 0 0 0 0 0 0 0 0 0 PRESSAVG: 475800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475800 0 0 0 0 0 0 0 0 0 ENERGY: 475800 3942.3627 6535.0034 5431.3103 1227.5317 -46.2956 -1310.9329 0.0000 36625.4558 7302.8495 59707.2850 303.6656 52404.4355 59776.6165 301.1494 PRESSURE: 475900 0 0 0 0 0 0 0 0 0 GPRESSURE: 475900 0 0 0 0 0 0 0 0 0 PRESSAVG: 475900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475900 0 0 0 0 0 0 0 0 0 ENERGY: 475900 3872.4269 6554.9926 5482.5350 1263.6967 -44.6842 -1272.5944 0.0000 36616.8394 7178.1712 59651.3832 298.4812 52473.2120 59715.1065 301.0937 PRESSURE: 476000 0 0 0 0 0 0 0 0 0 GPRESSURE: 476000 0 0 0 0 0 0 0 0 0 PRESSAVG: 476000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476000 0 0 0 0 0 0 0 0 0 TIMING: 476000 CPU: 9633.32, 0.0194703/step Wall: 9675.93, 0.0195389/step, 0.141115 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 476000 3921.2427 6713.1226 5470.6353 1221.4684 -44.9828 -1401.4741 0.0000 36619.0945 7083.3308 59582.4374 294.5376 52499.1066 59645.7667 299.2206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 476000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 476000 WRITING COORDINATES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 476100 0 0 0 0 0 0 0 0 0 GPRESSURE: 476100 0 0 0 0 0 0 0 0 0 PRESSAVG: 476100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476100 0 0 0 0 0 0 0 0 0 ENERGY: 476100 3968.4526 6567.7546 5480.2279 1232.2876 -45.0912 -1328.5512 0.0000 36606.6059 7202.7307 59684.4167 299.5025 52481.6861 59747.2567 300.1286 PRESSURE: 476200 0 0 0 0 0 0 0 0 0 GPRESSURE: 476200 0 0 0 0 0 0 0 0 0 PRESSAVG: 476200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476200 0 0 0 0 0 0 0 0 0 ENERGY: 476200 3871.0412 6598.8457 5482.0289 1244.8629 -45.2699 -1304.0138 0.0000 36600.9820 7151.4415 59599.9185 297.3698 52448.4770 59665.9255 299.7087 LDB: ============= START OF LOAD BALANCING ============== 9681.92 LDB: ============== END OF LOAD BALANCING =============== 9681.92 LDB: =============== DONE WITH MIGRATION ================ 9681.92 PRESSURE: 476300 0 0 0 0 0 0 0 0 0 GPRESSURE: 476300 0 0 0 0 0 0 0 0 0 PRESSAVG: 476300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476300 0 0 0 0 0 0 0 0 0 ENERGY: 476300 3942.5517 6651.6298 5380.4827 1196.7671 -45.7493 -1294.9435 0.0000 36599.1816 7190.7680 59620.6881 299.0050 52429.9200 59681.5484 300.2071 LDB: ============= START OF LOAD BALANCING ============== 9683.89 LDB: ============== END OF LOAD BALANCING =============== 9683.89 LDB: =============== DONE WITH MIGRATION ================ 9683.89 PRESSURE: 476400 0 0 0 0 0 0 0 0 0 GPRESSURE: 476400 0 0 0 0 0 0 0 0 0 PRESSAVG: 476400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476400 0 0 0 0 0 0 0 0 0 ENERGY: 476400 3849.7638 6565.6342 5473.6457 1249.5599 -44.6343 -1246.1957 0.0000 36612.1208 7253.2170 59713.1114 301.6018 52459.8945 59774.5580 301.1968 PRESSURE: 476500 0 0 0 0 0 0 0 0 0 GPRESSURE: 476500 0 0 0 0 0 0 0 0 0 PRESSAVG: 476500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476500 0 0 0 0 0 0 0 0 0 ENERGY: 476500 3857.7703 6685.2655 5448.5160 1196.9100 -44.5851 -1322.9750 0.0000 36586.3035 7285.2060 59692.4112 302.9319 52407.2053 59754.9935 302.4089 PRESSURE: 476600 0 0 0 0 0 0 0 0 0 GPRESSURE: 476600 0 0 0 0 0 0 0 0 0 PRESSAVG: 476600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476600 0 0 0 0 0 0 0 0 0 ENERGY: 476600 3897.3252 6685.4678 5486.8402 1234.4511 -44.4176 -1369.6741 0.0000 36602.0852 7096.1889 59588.2667 295.0723 52492.0778 59652.4429 301.0177 PRESSURE: 476700 0 0 0 0 0 0 0 0 0 GPRESSURE: 476700 0 0 0 0 0 0 0 0 0 PRESSAVG: 476700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476700 0 0 0 0 0 0 0 0 0 ENERGY: 476700 3867.9248 6576.6170 5461.2136 1252.9697 -45.5846 -1299.6315 0.0000 36613.6757 7204.1696 59631.3544 299.5623 52427.1848 59691.1729 300.4449 PRESSURE: 476800 0 0 0 0 0 0 0 0 0 GPRESSURE: 476800 0 0 0 0 0 0 0 0 0 PRESSAVG: 476800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476800 0 0 0 0 0 0 0 0 0 ENERGY: 476800 3879.2742 6583.9235 5431.7529 1234.7265 -45.3697 -1328.9088 0.0000 36602.9917 7138.9540 59497.3442 296.8505 52358.3902 59555.7364 299.2688 PRESSURE: 476900 0 0 0 0 0 0 0 0 0 GPRESSURE: 476900 0 0 0 0 0 0 0 0 0 PRESSAVG: 476900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476900 0 0 0 0 0 0 0 0 0 ENERGY: 476900 3831.7775 6565.6279 5421.3750 1201.0102 -44.5791 -1308.2042 0.0000 36624.1458 7255.1326 59546.2857 301.6814 52291.1531 59608.2607 297.7107 PRESSURE: 477000 0 0 0 0 0 0 0 0 0 GPRESSURE: 477000 0 0 0 0 0 0 0 0 0 PRESSAVG: 477000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477000 0 0 0 0 0 0 0 0 0 TIMING: 477000 CPU: 9652.78, 0.0194541/step Wall: 9695.48, 0.0195525/step, 0.135781 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 477000 3887.5681 6627.3794 5416.8360 1214.2726 -44.4447 -1291.8141 0.0000 36591.2083 7094.1801 59495.1857 294.9887 52401.0056 59557.2712 298.3500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 477000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 477000 WRITING COORDINATES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 477100 0 0 0 0 0 0 0 0 0 GPRESSURE: 477100 0 0 0 0 0 0 0 0 0 PRESSAVG: 477100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477100 0 0 0 0 0 0 0 0 0 ENERGY: 477100 3964.7117 6548.1488 5455.3664 1237.4009 -43.0977 -1393.9719 0.0000 36573.7353 7184.1854 59526.4789 298.7313 52342.2935 59597.4187 298.0302 PRESSURE: 477200 0 0 0 0 0 0 0 0 0 GPRESSURE: 477200 0 0 0 0 0 0 0 0 0 PRESSAVG: 477200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477200 0 0 0 0 0 0 0 0 0 ENERGY: 477200 3818.0905 6615.9123 5435.8157 1231.8413 -44.1424 -1357.7961 0.0000 36589.8411 7241.4543 59531.0166 301.1127 52289.5623 59604.5077 299.0816 PRESSURE: 477300 0 0 0 0 0 0 0 0 0 GPRESSURE: 477300 0 0 0 0 0 0 0 0 0 PRESSAVG: 477300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477300 0 0 0 0 0 0 0 0 0 ENERGY: 477300 3859.4275 6547.0840 5422.9674 1248.5509 -44.4800 -1310.4915 0.0000 36580.5264 7256.6707 59560.2555 301.7454 52303.5848 59625.9193 298.5886 PRESSURE: 477400 0 0 0 0 0 0 0 0 0 GPRESSURE: 477400 0 0 0 0 0 0 0 0 0 PRESSAVG: 477400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477400 0 0 0 0 0 0 0 0 0 ENERGY: 477400 3885.2991 6719.2163 5386.6053 1266.1800 -45.8041 -1326.1355 0.0000 36593.5536 7121.2304 59600.1451 296.1135 52478.9147 59659.4028 299.4388 PRESSURE: 477500 0 0 0 0 0 0 0 0 0 GPRESSURE: 477500 0 0 0 0 0 0 0 0 0 PRESSAVG: 477500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477500 0 0 0 0 0 0 0 0 0 ENERGY: 477500 3898.9211 6641.9756 5452.9705 1209.6103 -44.8744 -1398.4335 0.0000 36631.7205 7198.2358 59590.1257 299.3156 52391.8900 59659.4020 299.0296 PRESSURE: 477600 0 0 0 0 0 0 0 0 0 GPRESSURE: 477600 0 0 0 0 0 0 0 0 0 PRESSAVG: 477600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477600 0 0 0 0 0 0 0 0 0 ENERGY: 477600 3938.3191 6599.3945 5399.4433 1191.3021 -46.2627 -1389.5918 0.0000 36622.5310 7166.1611 59481.2966 297.9818 52315.1356 59546.4549 299.3572 PRESSURE: 477700 0 0 0 0 0 0 0 0 0 GPRESSURE: 477700 0 0 0 0 0 0 0 0 0 PRESSAVG: 477700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477700 0 0 0 0 0 0 0 0 0 ENERGY: 477700 3832.2375 6614.1068 5457.9810 1217.5220 -45.0942 -1350.4055 0.0000 36625.6870 7144.7633 59496.7978 297.0921 52352.0345 59558.7015 296.7608 PRESSURE: 477800 0 0 0 0 0 0 0 0 0 GPRESSURE: 477800 0 0 0 0 0 0 0 0 0 PRESSAVG: 477800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477800 0 0 0 0 0 0 0 0 0 ENERGY: 477800 3865.4401 6511.8151 5431.8718 1239.9144 -45.5606 -1379.9653 0.0000 36623.9901 7291.3014 59538.8070 303.1854 52247.5056 59605.2058 298.1912 PRESSURE: 477900 0 0 0 0 0 0 0 0 0 GPRESSURE: 477900 0 0 0 0 0 0 0 0 0 PRESSAVG: 477900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477900 0 0 0 0 0 0 0 0 0 ENERGY: 477900 3947.3520 6611.6602 5406.0578 1228.6477 -46.4842 -1349.3570 0.0000 36621.8570 6989.3531 59409.0866 290.6299 52419.7335 59470.2618 296.8525 PRESSURE: 478000 0 0 0 0 0 0 0 0 0 GPRESSURE: 478000 0 0 0 0 0 0 0 0 0 PRESSAVG: 478000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478000 0 0 0 0 0 0 0 0 0 TIMING: 478000 CPU: 9672.2, 0.0194233/step Wall: 9714.99, 0.0195137/step, 0.130091 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 478000 3800.4772 6598.8219 5390.1594 1210.3808 -44.3936 -1340.9410 0.0000 36627.3243 7185.8016 59427.6305 298.7985 52241.8290 59493.0806 295.7330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 478000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 478000 WRITING COORDINATES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 478100 0 0 0 0 0 0 0 0 0 GPRESSURE: 478100 0 0 0 0 0 0 0 0 0 PRESSAVG: 478100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478100 0 0 0 0 0 0 0 0 0 ENERGY: 478100 3885.7774 6572.1443 5423.8595 1190.7307 -43.7913 -1357.0309 0.0000 36652.2646 7104.8965 59428.8509 295.4344 52323.9544 59493.4540 296.5997 PRESSURE: 478200 0 0 0 0 0 0 0 0 0 GPRESSURE: 478200 0 0 0 0 0 0 0 0 0 PRESSAVG: 478200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478200 0 0 0 0 0 0 0 0 0 ENERGY: 478200 3865.4028 6549.8505 5463.8680 1257.0383 -45.2492 -1306.6080 0.0000 36652.0418 6986.9204 59423.2647 290.5287 52436.3443 59483.1697 296.4741 PRESSURE: 478300 0 0 0 0 0 0 0 0 0 GPRESSURE: 478300 0 0 0 0 0 0 0 0 0 PRESSAVG: 478300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478300 0 0 0 0 0 0 0 0 0 ENERGY: 478300 3850.5935 6588.5608 5406.9481 1255.1837 -45.2408 -1401.5463 0.0000 36658.5507 7135.8517 59448.9015 296.7215 52313.0497 59514.1756 295.9174 PRESSURE: 478400 0 0 0 0 0 0 0 0 0 GPRESSURE: 478400 0 0 0 0 0 0 0 0 0 PRESSAVG: 478400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478400 0 0 0 0 0 0 0 0 0 ENERGY: 478400 3884.5956 6557.7330 5446.2068 1208.9649 -44.8686 -1326.4979 0.0000 36667.9371 7069.7376 59463.8085 293.9724 52394.0709 59526.3183 296.4173 PRESSURE: 478500 0 0 0 0 0 0 0 0 0 GPRESSURE: 478500 0 0 0 0 0 0 0 0 0 PRESSAVG: 478500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478500 0 0 0 0 0 0 0 0 0 ENERGY: 478500 3864.7416 6509.3753 5445.3031 1192.1927 -45.8946 -1287.8865 0.0000 36636.3635 7109.3839 59423.5790 295.6210 52314.1951 59482.7291 296.5084 PRESSURE: 478600 0 0 0 0 0 0 0 0 0 GPRESSURE: 478600 0 0 0 0 0 0 0 0 0 PRESSAVG: 478600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478600 0 0 0 0 0 0 0 0 0 ENERGY: 478600 3902.1427 6576.2770 5403.4031 1199.7905 -45.7449 -1278.0264 0.0000 36617.4404 7124.9484 59500.2308 296.2681 52375.2824 59562.1243 295.7486 PRESSURE: 478700 0 0 0 0 0 0 0 0 0 GPRESSURE: 478700 0 0 0 0 0 0 0 0 0 PRESSAVG: 478700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478700 0 0 0 0 0 0 0 0 0 ENERGY: 478700 3834.6142 6609.5978 5414.0306 1196.6566 -47.2188 -1320.5445 0.0000 36654.2268 7127.1995 59468.5622 296.3618 52341.3627 59530.0235 296.7544 PRESSURE: 478800 0 0 0 0 0 0 0 0 0 GPRESSURE: 478800 0 0 0 0 0 0 0 0 0 PRESSAVG: 478800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478800 0 0 0 0 0 0 0 0 0 ENERGY: 478800 3857.3748 6576.5449 5452.3988 1246.5526 -46.8665 -1382.4059 0.0000 36634.1756 7125.8038 59463.5779 296.3037 52337.7742 59524.7911 296.7358 PRESSURE: 478900 0 0 0 0 0 0 0 0 0 GPRESSURE: 478900 0 0 0 0 0 0 0 0 0 PRESSAVG: 478900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478900 0 0 0 0 0 0 0 0 0 ENERGY: 478900 3892.8913 6521.4058 5399.8917 1225.6376 -47.2540 -1291.1496 0.0000 36617.5124 7218.7177 59537.6528 300.1672 52318.9351 59600.0385 297.1380 PRESSURE: 479000 0 0 0 0 0 0 0 0 0 GPRESSURE: 479000 0 0 0 0 0 0 0 0 0 PRESSAVG: 479000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479000 0 0 0 0 0 0 0 0 0 TIMING: 479000 CPU: 9691.59, 0.0193862/step Wall: 9734.45, 0.0194563/step, 0.124304 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 479000 3936.7549 6556.1001 5431.7424 1207.0198 -47.1121 -1296.5561 0.0000 36600.0235 7185.8039 59573.7765 298.7986 52387.9726 59639.1400 299.3237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 479000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 479000 WRITING COORDINATES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 479100 0 0 0 0 0 0 0 0 0 GPRESSURE: 479100 0 0 0 0 0 0 0 0 0 PRESSAVG: 479100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479100 0 0 0 0 0 0 0 0 0 ENERGY: 479100 3822.0213 6498.5535 5491.2623 1220.8100 -45.3156 -1240.7621 0.0000 36588.9779 7162.0068 59497.5542 297.8091 52335.5473 59556.4054 298.3670 PRESSURE: 479200 0 0 0 0 0 0 0 0 0 GPRESSURE: 479200 0 0 0 0 0 0 0 0 0 PRESSAVG: 479200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479200 0 0 0 0 0 0 0 0 0 ENERGY: 479200 3865.3115 6581.4436 5444.1650 1275.7036 -45.2935 -1357.5834 0.0000 36606.3599 7140.0745 59510.1812 296.8971 52370.1067 59569.3799 298.0032 PRESSURE: 479300 0 0 0 0 0 0 0 0 0 GPRESSURE: 479300 0 0 0 0 0 0 0 0 0 PRESSAVG: 479300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479300 0 0 0 0 0 0 0 0 0 ENERGY: 479300 3900.6116 6597.7278 5447.4036 1181.1849 -44.9709 -1339.3048 0.0000 36626.5718 7232.7657 59601.9897 300.7514 52369.2240 59668.0063 298.1064 PRESSURE: 479400 0 0 0 0 0 0 0 0 0 GPRESSURE: 479400 0 0 0 0 0 0 0 0 0 PRESSAVG: 479400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479400 0 0 0 0 0 0 0 0 0 ENERGY: 479400 3960.2023 6580.0636 5376.3293 1231.9562 -46.4521 -1289.4238 0.0000 36634.7936 7074.0670 59521.5361 294.1524 52447.4691 59578.3365 297.5525 PRESSURE: 479500 0 0 0 0 0 0 0 0 0 GPRESSURE: 479500 0 0 0 0 0 0 0 0 0 PRESSAVG: 479500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479500 0 0 0 0 0 0 0 0 0 ENERGY: 479500 3936.7112 6585.1737 5433.7704 1202.2631 -45.7353 -1322.6303 0.0000 36624.9219 7130.4996 59544.9742 296.4990 52414.4746 59607.9595 298.3515 PRESSURE: 479600 0 0 0 0 0 0 0 0 0 GPRESSURE: 479600 0 0 0 0 0 0 0 0 0 PRESSAVG: 479600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479600 0 0 0 0 0 0 0 0 0 ENERGY: 479600 3868.4965 6597.1031 5417.5090 1219.5341 -44.5906 -1325.9250 0.0000 36617.9987 7217.2481 59567.3738 300.1061 52350.1257 59627.4082 298.4165 PRESSURE: 479700 0 0 0 0 0 0 0 0 0 GPRESSURE: 479700 0 0 0 0 0 0 0 0 0 PRESSAVG: 479700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479700 0 0 0 0 0 0 0 0 0 ENERGY: 479700 3869.5938 6523.3900 5481.2236 1215.7989 -45.0956 -1277.8072 0.0000 36596.5843 7144.3951 59508.0829 297.0768 52363.6878 59571.5158 297.7227 PRESSURE: 479800 0 0 0 0 0 0 0 0 0 GPRESSURE: 479800 0 0 0 0 0 0 0 0 0 PRESSAVG: 479800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479800 0 0 0 0 0 0 0 0 0 ENERGY: 479800 3912.6844 6511.9664 5407.1638 1253.4515 -42.9908 -1330.9782 0.0000 36588.5125 7168.4060 59468.2157 298.0752 52299.8097 59529.6548 297.2815 PRESSURE: 479900 0 0 0 0 0 0 0 0 0 GPRESSURE: 479900 0 0 0 0 0 0 0 0 0 PRESSAVG: 479900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479900 0 0 0 0 0 0 0 0 0 ENERGY: 479900 3846.6651 6567.4230 5398.0700 1204.5756 -43.1991 -1278.1262 0.0000 36588.3746 7148.2442 59432.0273 297.2368 52283.7831 59495.7763 296.0703 PRESSURE: 480000 0 0 0 0 0 0 0 0 0 GPRESSURE: 480000 0 0 0 0 0 0 0 0 0 PRESSAVG: 480000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480000 0 0 0 0 0 0 0 0 0 TIMING: 480000 CPU: 9711.02, 0.0194324/step Wall: 9753.95, 0.0195004/step, 0.119169 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480000 3855.4029 6540.6129 5410.0746 1254.1280 -43.3825 -1334.4679 0.0000 36597.1675 7182.9492 59462.4847 298.6799 52279.5355 59526.7689 296.0456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 480100 0 0 0 0 0 0 0 0 0 GPRESSURE: 480100 0 0 0 0 0 0 0 0 0 PRESSAVG: 480100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480100 0 0 0 0 0 0 0 0 0 ENERGY: 480100 3827.6054 6486.5530 5457.3101 1249.9049 -43.3758 -1255.7316 0.0000 36593.2764 7141.5491 59457.0914 296.9584 52315.5423 59523.4484 295.8483 PRESSURE: 480200 0 0 0 0 0 0 0 0 0 GPRESSURE: 480200 0 0 0 0 0 0 0 0 0 PRESSAVG: 480200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480200 0 0 0 0 0 0 0 0 0 ENERGY: 480200 3906.5279 6627.9477 5384.3986 1236.6180 -45.0703 -1361.8597 0.0000 36620.9406 7126.3126 59495.8154 296.3249 52369.5028 59555.6822 296.9247 LDB: ============= START OF LOAD BALANCING ============== 9759.93 LDB: ============== END OF LOAD BALANCING =============== 9759.93 LDB: =============== DONE WITH MIGRATION ================ 9759.93 PRESSURE: 480300 0 0 0 0 0 0 0 0 0 GPRESSURE: 480300 0 0 0 0 0 0 0 0 0 PRESSAVG: 480300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480300 0 0 0 0 0 0 0 0 0 ENERGY: 480300 3863.1939 6626.7582 5414.1966 1237.2645 -43.6980 -1357.4258 0.0000 36629.2938 7130.9520 59500.5352 296.5178 52369.5832 59563.4434 296.5863 LDB: ============= START OF LOAD BALANCING ============== 9761.89 LDB: ============== END OF LOAD BALANCING =============== 9761.89 LDB: =============== DONE WITH MIGRATION ================ 9761.89 PRESSURE: 480400 0 0 0 0 0 0 0 0 0 GPRESSURE: 480400 0 0 0 0 0 0 0 0 0 PRESSAVG: 480400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480400 0 0 0 0 0 0 0 0 0 ENERGY: 480400 3894.8315 6593.8981 5391.1023 1230.1917 -45.5437 -1351.3105 0.0000 36664.7526 7167.3607 59545.2827 298.0317 52377.9221 59605.5421 297.6454 PRESSURE: 480500 0 0 0 0 0 0 0 0 0 GPRESSURE: 480500 0 0 0 0 0 0 0 0 0 PRESSAVG: 480500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480500 0 0 0 0 0 0 0 0 0 ENERGY: 480500 3860.9802 6548.4455 5367.6081 1247.5519 -44.7684 -1253.6929 0.0000 36638.0210 7167.3876 59531.5330 298.0328 52364.1454 59591.0152 297.9002 PRESSURE: 480600 0 0 0 0 0 0 0 0 0 GPRESSURE: 480600 0 0 0 0 0 0 0 0 0 PRESSAVG: 480600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480600 0 0 0 0 0 0 0 0 0 ENERGY: 480600 3892.7974 6597.1332 5389.0913 1236.7070 -45.4606 -1306.6992 0.0000 36622.4402 7153.7991 59539.8084 297.4678 52386.0093 59601.9423 298.7842 PRESSURE: 480700 0 0 0 0 0 0 0 0 0 GPRESSURE: 480700 0 0 0 0 0 0 0 0 0 PRESSAVG: 480700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480700 0 0 0 0 0 0 0 0 0 ENERGY: 480700 3861.8576 6592.0956 5438.3467 1205.8840 -45.4662 -1349.8286 0.0000 36643.1703 7190.5427 59536.6020 298.9957 52346.0594 59598.1827 297.6631 PRESSURE: 480800 0 0 0 0 0 0 0 0 0 GPRESSURE: 480800 0 0 0 0 0 0 0 0 0 PRESSAVG: 480800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480800 0 0 0 0 0 0 0 0 0 ENERGY: 480800 3839.5296 6646.1085 5432.2934 1240.9972 -46.2863 -1304.6852 0.0000 36641.5533 7164.6438 59614.1542 297.9188 52449.5104 59670.0012 299.5087 PRESSURE: 480900 0 0 0 0 0 0 0 0 0 GPRESSURE: 480900 0 0 0 0 0 0 0 0 0 PRESSAVG: 480900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480900 0 0 0 0 0 0 0 0 0 ENERGY: 480900 3932.6553 6572.4547 5425.3858 1216.8794 -44.9603 -1361.2114 0.0000 36630.2460 7223.7297 59595.1792 300.3757 52371.4495 59651.5920 298.9849 PRESSURE: 481000 0 0 0 0 0 0 0 0 0 GPRESSURE: 481000 0 0 0 0 0 0 0 0 0 PRESSAVG: 481000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481000 0 0 0 0 0 0 0 0 0 TIMING: 481000 CPU: 9730.86, 0.0198364/step Wall: 9773.89, 0.0199375/step, 0.116302 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 481000 3919.2951 6613.6386 5453.8217 1224.4009 -46.0504 -1293.3967 0.0000 36617.4574 7131.8231 59620.9897 296.5540 52489.1666 59680.1460 298.9534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 481000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 481000 WRITING COORDINATES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 481100 0 0 0 0 0 0 0 0 0 GPRESSURE: 481100 0 0 0 0 0 0 0 0 0 PRESSAVG: 481100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481100 0 0 0 0 0 0 0 0 0 ENERGY: 481100 3917.5035 6633.8717 5428.1587 1193.4140 -46.7392 -1305.2831 0.0000 36586.3148 7129.3701 59536.6106 296.4520 52407.2405 59595.2325 299.6527 PRESSURE: 481200 0 0 0 0 0 0 0 0 0 GPRESSURE: 481200 0 0 0 0 0 0 0 0 0 PRESSAVG: 481200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481200 0 0 0 0 0 0 0 0 0 ENERGY: 481200 3831.2333 6627.9674 5435.6228 1265.4181 -44.3662 -1289.9853 0.0000 36629.4310 7167.2921 59622.6131 298.0289 52455.3211 59685.2517 299.5949 PRESSURE: 481300 0 0 0 0 0 0 0 0 0 GPRESSURE: 481300 0 0 0 0 0 0 0 0 0 PRESSAVG: 481300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481300 0 0 0 0 0 0 0 0 0 ENERGY: 481300 3836.8452 6662.0415 5425.6724 1246.2184 -43.8419 -1321.8348 0.0000 36657.0023 7067.0350 59529.1381 293.8600 52462.1031 59586.8060 298.8209 PRESSURE: 481400 0 0 0 0 0 0 0 0 0 GPRESSURE: 481400 0 0 0 0 0 0 0 0 0 PRESSAVG: 481400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481400 0 0 0 0 0 0 0 0 0 ENERGY: 481400 3880.2405 6648.3523 5378.1532 1206.4626 -46.0596 -1259.1872 0.0000 36640.6953 7178.0414 59626.6984 298.4759 52448.6570 59686.8512 299.1657 PRESSURE: 481500 0 0 0 0 0 0 0 0 0 GPRESSURE: 481500 0 0 0 0 0 0 0 0 0 PRESSAVG: 481500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481500 0 0 0 0 0 0 0 0 0 ENERGY: 481500 3921.2229 6592.2710 5431.0010 1192.9871 -45.3481 -1334.7662 0.0000 36643.1285 7195.2594 59595.7556 299.1918 52400.4962 59664.0002 299.8541 PRESSURE: 481600 0 0 0 0 0 0 0 0 0 GPRESSURE: 481600 0 0 0 0 0 0 0 0 0 PRESSAVG: 481600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481600 0 0 0 0 0 0 0 0 0 ENERGY: 481600 3912.4755 6639.7839 5419.6791 1179.1699 -46.9860 -1301.5338 0.0000 36649.7613 7215.1324 59667.4824 300.0182 52452.3500 59727.9984 299.5555 PRESSURE: 481700 0 0 0 0 0 0 0 0 0 GPRESSURE: 481700 0 0 0 0 0 0 0 0 0 PRESSAVG: 481700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481700 0 0 0 0 0 0 0 0 0 ENERGY: 481700 3875.5482 6654.1247 5408.3037 1210.4783 -45.6912 -1314.0580 0.0000 36660.5215 7266.7257 59715.9530 302.1635 52449.2273 59782.9807 300.3518 PRESSURE: 481800 0 0 0 0 0 0 0 0 0 GPRESSURE: 481800 0 0 0 0 0 0 0 0 0 PRESSAVG: 481800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481800 0 0 0 0 0 0 0 0 0 ENERGY: 481800 3981.1966 6584.9010 5438.6169 1268.5949 -44.7928 -1324.8938 0.0000 36637.4481 7176.4108 59717.4818 298.4080 52541.0710 59777.5106 301.5427 PRESSURE: 481900 0 0 0 0 0 0 0 0 0 GPRESSURE: 481900 0 0 0 0 0 0 0 0 0 PRESSAVG: 481900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481900 0 0 0 0 0 0 0 0 0 ENERGY: 481900 3905.8807 6613.4299 5400.4752 1243.1865 -46.8960 -1298.5801 0.0000 36642.2786 7292.0536 59751.8284 303.2167 52459.7747 59813.7061 302.0279 PRESSURE: 482000 0 0 0 0 0 0 0 0 0 GPRESSURE: 482000 0 0 0 0 0 0 0 0 0 PRESSAVG: 482000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482000 0 0 0 0 0 0 0 0 0 TIMING: 482000 CPU: 9750.51, 0.0196507/step Wall: 9793.63, 0.0197404/step, 0.109669 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 482000 3925.6149 6638.5933 5391.3449 1231.4625 -44.9505 -1322.0815 0.0000 36654.2486 7283.3764 59757.6086 302.8559 52474.2322 59824.9859 303.3082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 482000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 482000 WRITING COORDINATES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 482100 0 0 0 0 0 0 0 0 0 GPRESSURE: 482100 0 0 0 0 0 0 0 0 0 PRESSAVG: 482100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482100 0 0 0 0 0 0 0 0 0 ENERGY: 482100 3922.7239 6634.4603 5413.4902 1225.5587 -44.2530 -1330.0231 0.0000 36618.1218 7281.6134 59721.6922 302.7826 52440.0788 59788.8981 302.4311 PRESSURE: 482200 0 0 0 0 0 0 0 0 0 GPRESSURE: 482200 0 0 0 0 0 0 0 0 0 PRESSAVG: 482200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482200 0 0 0 0 0 0 0 0 0 ENERGY: 482200 3914.4606 6691.5061 5464.5017 1210.2268 -43.3327 -1386.7222 0.0000 36641.3684 7220.5459 59712.5546 300.2433 52492.0087 59782.4238 302.0747 PRESSURE: 482300 0 0 0 0 0 0 0 0 0 GPRESSURE: 482300 0 0 0 0 0 0 0 0 0 PRESSAVG: 482300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482300 0 0 0 0 0 0 0 0 0 ENERGY: 482300 3850.5330 6642.9664 5434.3648 1245.4723 -42.8083 -1290.3498 0.0000 36623.5006 7292.4881 59756.1671 303.2348 52463.6790 59823.3070 302.1722 PRESSURE: 482400 0 0 0 0 0 0 0 0 0 GPRESSURE: 482400 0 0 0 0 0 0 0 0 0 PRESSAVG: 482400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482400 0 0 0 0 0 0 0 0 0 ENERGY: 482400 4066.5888 6624.4304 5430.9037 1238.7283 -44.5017 -1377.4966 0.0000 36620.1569 7062.2662 59621.0761 293.6617 52558.8099 59679.0382 301.0912 PRESSURE: 482500 0 0 0 0 0 0 0 0 0 GPRESSURE: 482500 0 0 0 0 0 0 0 0 0 PRESSAVG: 482500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482500 0 0 0 0 0 0 0 0 0 ENERGY: 482500 3937.9322 6600.3481 5456.2763 1197.3900 -45.5217 -1333.5395 0.0000 36638.4094 7170.0586 59621.3535 298.1439 52451.2949 59680.2514 299.4595 PRESSURE: 482600 0 0 0 0 0 0 0 0 0 GPRESSURE: 482600 0 0 0 0 0 0 0 0 0 PRESSAVG: 482600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482600 0 0 0 0 0 0 0 0 0 ENERGY: 482600 3944.5406 6519.3282 5456.2931 1237.5954 -44.9403 -1327.6100 0.0000 36625.4095 7155.8770 59566.4935 297.5542 52410.6165 59626.3953 298.8749 PRESSURE: 482700 0 0 0 0 0 0 0 0 0 GPRESSURE: 482700 0 0 0 0 0 0 0 0 0 PRESSAVG: 482700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482700 0 0 0 0 0 0 0 0 0 ENERGY: 482700 3932.9055 6555.4209 5439.1763 1226.4219 -43.4093 -1353.7997 0.0000 36624.2707 7157.6823 59538.6687 297.6293 52380.9864 59600.7050 299.1328 PRESSURE: 482800 0 0 0 0 0 0 0 0 0 GPRESSURE: 482800 0 0 0 0 0 0 0 0 0 PRESSAVG: 482800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482800 0 0 0 0 0 0 0 0 0 ENERGY: 482800 3890.2748 6556.1353 5378.9831 1292.1283 -44.2066 -1315.7606 0.0000 36641.3687 7128.7335 59527.6563 296.4255 52398.9229 59590.4613 296.9538 PRESSURE: 482900 0 0 0 0 0 0 0 0 0 GPRESSURE: 482900 0 0 0 0 0 0 0 0 0 PRESSAVG: 482900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482900 0 0 0 0 0 0 0 0 0 ENERGY: 482900 3923.7154 6534.4289 5440.4324 1255.7214 -46.3019 -1310.2832 0.0000 36643.5636 7074.2732 59515.5499 294.1610 52441.2766 59577.0321 297.6291 PRESSURE: 483000 0 0 0 0 0 0 0 0 0 GPRESSURE: 483000 0 0 0 0 0 0 0 0 0 PRESSAVG: 483000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483000 0 0 0 0 0 0 0 0 0 TIMING: 483000 CPU: 9769.92, 0.0194175/step Wall: 9813.11, 0.0194879/step, 0.102853 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 483000 3946.9185 6494.2695 5401.8279 1211.4429 -45.7443 -1292.9753 0.0000 36641.0884 7243.9446 59600.7723 301.2162 52356.8276 59662.4657 298.4645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 483000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 483000 WRITING COORDINATES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 483100 0 0 0 0 0 0 0 0 0 GPRESSURE: 483100 0 0 0 0 0 0 0 0 0 PRESSAVG: 483100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483100 0 0 0 0 0 0 0 0 0 ENERGY: 483100 3930.9387 6579.9683 5396.8848 1240.4249 -45.8342 -1321.4796 0.0000 36622.3379 7122.9781 59526.2189 296.1862 52403.2407 59589.5708 299.2820 PRESSURE: 483200 0 0 0 0 0 0 0 0 0 GPRESSURE: 483200 0 0 0 0 0 0 0 0 0 PRESSAVG: 483200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483200 0 0 0 0 0 0 0 0 0 ENERGY: 483200 3980.4246 6480.8685 5423.6321 1236.4563 -46.8512 -1318.8247 0.0000 36635.8181 7199.3622 59590.8860 299.3624 52391.5238 59653.5489 298.0651 PRESSURE: 483300 0 0 0 0 0 0 0 0 0 GPRESSURE: 483300 0 0 0 0 0 0 0 0 0 PRESSAVG: 483300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483300 0 0 0 0 0 0 0 0 0 ENERGY: 483300 3965.2196 6577.0695 5438.6178 1263.4195 -47.9603 -1394.8510 0.0000 36629.9201 7229.3138 59660.7491 300.6079 52431.4352 59726.8283 298.4763 PRESSURE: 483400 0 0 0 0 0 0 0 0 0 GPRESSURE: 483400 0 0 0 0 0 0 0 0 0 PRESSAVG: 483400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483400 0 0 0 0 0 0 0 0 0 ENERGY: 483400 3893.9415 6547.9739 5424.2320 1257.6959 -48.0663 -1290.8867 0.0000 36591.9521 7245.2422 59622.0846 301.2702 52376.8424 59693.0714 299.9119 PRESSURE: 483500 0 0 0 0 0 0 0 0 0 GPRESSURE: 483500 0 0 0 0 0 0 0 0 0 PRESSAVG: 483500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483500 0 0 0 0 0 0 0 0 0 ENERGY: 483500 3885.8931 6605.3180 5444.0634 1248.6332 -44.8395 -1295.9531 0.0000 36583.7438 7281.7274 59708.5864 302.7873 52426.8590 59772.3155 301.5951 PRESSURE: 483600 0 0 0 0 0 0 0 0 0 GPRESSURE: 483600 0 0 0 0 0 0 0 0 0 PRESSAVG: 483600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483600 0 0 0 0 0 0 0 0 0 ENERGY: 483600 3990.3163 6539.7158 5406.8361 1262.4038 -45.2543 -1298.5361 0.0000 36600.1211 7303.2065 59758.8092 303.6804 52455.6027 59816.6837 302.9059 PRESSURE: 483700 0 0 0 0 0 0 0 0 0 GPRESSURE: 483700 0 0 0 0 0 0 0 0 0 PRESSAVG: 483700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483700 0 0 0 0 0 0 0 0 0 ENERGY: 483700 3926.5314 6622.0223 5414.3835 1238.2594 -46.0499 -1372.4720 0.0000 36614.3867 7213.1890 59610.2506 299.9374 52397.0616 59670.2679 301.1957 PRESSURE: 483800 0 0 0 0 0 0 0 0 0 GPRESSURE: 483800 0 0 0 0 0 0 0 0 0 PRESSAVG: 483800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483800 0 0 0 0 0 0 0 0 0 ENERGY: 483800 3853.5651 6608.3992 5443.3460 1235.9944 -45.0683 -1358.2154 0.0000 36638.3582 7203.6632 59580.0423 299.5412 52376.3792 59647.9480 300.3337 PRESSURE: 483900 0 0 0 0 0 0 0 0 0 GPRESSURE: 483900 0 0 0 0 0 0 0 0 0 PRESSAVG: 483900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483900 0 0 0 0 0 0 0 0 0 ENERGY: 483900 3920.5081 6545.6860 5394.6548 1221.5135 -47.4143 -1340.5688 0.0000 36660.8780 7228.2663 59583.5236 300.5643 52355.2573 59644.5812 298.9612 PRESSURE: 484000 0 0 0 0 0 0 0 0 0 GPRESSURE: 484000 0 0 0 0 0 0 0 0 0 PRESSAVG: 484000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484000 0 0 0 0 0 0 0 0 0 TIMING: 484000 CPU: 9789.32, 0.0193931/step Wall: 9832.57, 0.0194601/step, 0.0973005 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 484000 3855.8795 6551.9820 5484.8723 1220.3538 -46.2555 -1338.0688 0.0000 36645.2946 7160.8771 59534.9350 297.7621 52374.0579 59599.7130 297.9810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 484000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 484000 WRITING COORDINATES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 484100 0 0 0 0 0 0 0 0 0 GPRESSURE: 484100 0 0 0 0 0 0 0 0 0 PRESSAVG: 484100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484100 0 0 0 0 0 0 0 0 0 ENERGY: 484100 3887.1593 6584.9714 5409.6119 1245.4342 -46.3418 -1360.8105 0.0000 36610.4783 7264.3464 59594.8493 302.0646 52330.5029 59655.8862 299.6065 PRESSURE: 484200 0 0 0 0 0 0 0 0 0 GPRESSURE: 484200 0 0 0 0 0 0 0 0 0 PRESSAVG: 484200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484200 0 0 0 0 0 0 0 0 0 ENERGY: 484200 3867.1731 6552.9174 5415.9507 1169.3676 -46.0581 -1281.1221 0.0000 36622.3991 7290.2770 59590.9049 303.1428 52300.6278 59660.9311 299.7620 LDB: ============= START OF LOAD BALANCING ============== 9838.55 LDB: ============== END OF LOAD BALANCING =============== 9838.55 LDB: =============== DONE WITH MIGRATION ================ 9838.55 PRESSURE: 484300 0 0 0 0 0 0 0 0 0 GPRESSURE: 484300 0 0 0 0 0 0 0 0 0 PRESSAVG: 484300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484300 0 0 0 0 0 0 0 0 0 ENERGY: 484300 3928.4968 6553.1569 5407.8490 1246.6397 -45.5142 -1343.9617 0.0000 36637.2290 7181.0641 59564.9597 298.6015 52383.8956 59627.2983 298.4228 LDB: ============= START OF LOAD BALANCING ============== 9840.5 LDB: ============== END OF LOAD BALANCING =============== 9840.5 LDB: =============== DONE WITH MIGRATION ================ 9840.5 PRESSURE: 484400 0 0 0 0 0 0 0 0 0 GPRESSURE: 484400 0 0 0 0 0 0 0 0 0 PRESSAVG: 484400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484400 0 0 0 0 0 0 0 0 0 ENERGY: 484400 3865.5238 6646.9783 5401.4997 1247.5469 -42.9345 -1358.6678 0.0000 36621.2115 7079.5044 59460.6622 294.3785 52381.1578 59521.9280 296.4701 PRESSURE: 484500 0 0 0 0 0 0 0 0 0 GPRESSURE: 484500 0 0 0 0 0 0 0 0 0 PRESSAVG: 484500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484500 0 0 0 0 0 0 0 0 0 ENERGY: 484500 3851.2603 6584.6406 5432.2304 1229.4207 -43.8698 -1307.9646 0.0000 36638.2879 7114.3524 59498.3577 295.8275 52384.0053 59561.0291 296.5994 PRESSURE: 484600 0 0 0 0 0 0 0 0 0 GPRESSURE: 484600 0 0 0 0 0 0 0 0 0 PRESSAVG: 484600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484600 0 0 0 0 0 0 0 0 0 ENERGY: 484600 3931.3527 6642.3315 5399.8572 1175.1369 -44.4934 -1340.2136 0.0000 36629.7511 7144.4149 59538.1374 297.0776 52393.7225 59600.0020 297.0787 PRESSURE: 484700 0 0 0 0 0 0 0 0 0 GPRESSURE: 484700 0 0 0 0 0 0 0 0 0 PRESSAVG: 484700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484700 0 0 0 0 0 0 0 0 0 ENERGY: 484700 3935.9858 6504.6477 5400.9653 1251.1797 -45.4554 -1332.9565 0.0000 36621.0085 7236.7296 59572.1047 300.9162 52335.3750 59638.1609 298.6810 PRESSURE: 484800 0 0 0 0 0 0 0 0 0 GPRESSURE: 484800 0 0 0 0 0 0 0 0 0 PRESSAVG: 484800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484800 0 0 0 0 0 0 0 0 0 ENERGY: 484800 3859.1552 6596.1118 5452.8921 1224.7930 -44.2585 -1312.8091 0.0000 36606.7003 7178.4656 59561.0504 298.4935 52382.5848 59623.7667 298.9345 PRESSURE: 484900 0 0 0 0 0 0 0 0 0 GPRESSURE: 484900 0 0 0 0 0 0 0 0 0 PRESSAVG: 484900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484900 0 0 0 0 0 0 0 0 0 ENERGY: 484900 3887.9586 6578.5937 5466.6559 1249.7097 -41.4827 -1330.0838 0.0000 36615.7533 7074.0953 59501.2000 294.1536 52427.1046 59556.2163 297.9303 PRESSURE: 485000 0 0 0 0 0 0 0 0 0 GPRESSURE: 485000 0 0 0 0 0 0 0 0 0 PRESSAVG: 485000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485000 0 0 0 0 0 0 0 0 0 TIMING: 485000 CPU: 9808.73, 0.0194172/step Wall: 9852.1, 0.0195294/step, 0.0922221 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 485000 3895.0894 6603.7356 5388.7636 1251.0263 -42.7400 -1364.2799 0.0000 36644.4205 7157.7110 59533.7264 297.6305 52376.0154 59601.3592 297.2879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 485100 0 0 0 0 0 0 0 0 0 GPRESSURE: 485100 0 0 0 0 0 0 0 0 0 PRESSAVG: 485100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485100 0 0 0 0 0 0 0 0 0 ENERGY: 485100 3885.2112 6502.0908 5473.2014 1239.8197 -43.4836 -1344.4403 0.0000 36651.2394 7222.8639 59586.5024 300.3397 52363.6385 59651.8949 299.6620 PRESSURE: 485200 0 0 0 0 0 0 0 0 0 GPRESSURE: 485200 0 0 0 0 0 0 0 0 0 PRESSAVG: 485200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485200 0 0 0 0 0 0 0 0 0 ENERGY: 485200 3900.6860 6511.4637 5438.6939 1251.3592 -43.1136 -1317.6349 0.0000 36628.6297 7187.0893 59557.1733 298.8521 52370.0841 59615.1937 298.9437 PRESSURE: 485300 0 0 0 0 0 0 0 0 0 GPRESSURE: 485300 0 0 0 0 0 0 0 0 0 PRESSAVG: 485300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485300 0 0 0 0 0 0 0 0 0 ENERGY: 485300 3858.6326 6562.5100 5409.5518 1271.6873 -41.6890 -1292.0692 0.0000 36648.2337 7174.2038 59591.0610 298.3163 52416.8572 59649.6634 298.0309 PRESSURE: 485400 0 0 0 0 0 0 0 0 0 GPRESSURE: 485400 0 0 0 0 0 0 0 0 0 PRESSAVG: 485400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485400 0 0 0 0 0 0 0 0 0 ENERGY: 485400 3945.2243 6522.5616 5456.2105 1246.8346 -42.6728 -1342.8581 0.0000 36637.0539 7149.6813 59572.0354 297.2966 52422.3540 59636.6159 298.0970 PRESSURE: 485500 0 0 0 0 0 0 0 0 0 GPRESSURE: 485500 0 0 0 0 0 0 0 0 0 PRESSAVG: 485500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485500 0 0 0 0 0 0 0 0 0 ENERGY: 485500 3842.2531 6549.5686 5444.7805 1260.0488 -43.2889 -1363.4558 0.0000 36653.0214 7232.4807 59575.4084 300.7395 52342.9277 59643.5068 298.3119 PRESSURE: 485600 0 0 0 0 0 0 0 0 0 GPRESSURE: 485600 0 0 0 0 0 0 0 0 0 PRESSAVG: 485600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485600 0 0 0 0 0 0 0 0 0 ENERGY: 485600 3947.4424 6560.1404 5448.6639 1268.9313 -42.3863 -1359.3119 0.0000 36626.7613 7165.6715 59615.9126 297.9615 52450.2411 59674.3236 298.6734 PRESSURE: 485700 0 0 0 0 0 0 0 0 0 GPRESSURE: 485700 0 0 0 0 0 0 0 0 0 PRESSAVG: 485700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485700 0 0 0 0 0 0 0 0 0 ENERGY: 485700 3871.3572 6506.2603 5471.5103 1251.8105 -43.5957 -1320.4312 0.0000 36630.9747 7193.4883 59561.3744 299.1182 52367.8861 59627.7178 299.4189 PRESSURE: 485800 0 0 0 0 0 0 0 0 0 GPRESSURE: 485800 0 0 0 0 0 0 0 0 0 PRESSAVG: 485800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485800 0 0 0 0 0 0 0 0 0 ENERGY: 485800 3852.7551 6686.3697 5438.9761 1256.8150 -42.8460 -1376.6725 0.0000 36643.5087 7170.2715 59629.1775 298.1528 52458.9060 59692.0621 299.0652 PRESSURE: 485900 0 0 0 0 0 0 0 0 0 GPRESSURE: 485900 0 0 0 0 0 0 0 0 0 PRESSAVG: 485900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485900 0 0 0 0 0 0 0 0 0 ENERGY: 485900 3901.4568 6616.3307 5434.4728 1197.9684 -43.0027 -1371.5167 0.0000 36626.7406 7223.2499 59585.6999 300.3557 52362.4500 59650.6890 299.2878 PRESSURE: 486000 0 0 0 0 0 0 0 0 0 GPRESSURE: 486000 0 0 0 0 0 0 0 0 0 PRESSAVG: 486000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486000 0 0 0 0 0 0 0 0 0 TIMING: 486000 CPU: 9828.14, 0.0194097/step Wall: 9871.59, 0.0194851/step, 0.0866006 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 486000 3893.2646 6597.3016 5418.1055 1246.7096 -43.1048 -1333.3552 0.0000 36636.9507 7101.2964 59517.1685 295.2847 52415.8720 59584.3974 297.6725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 486000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 486000 WRITING COORDINATES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 486100 0 0 0 0 0 0 0 0 0 GPRESSURE: 486100 0 0 0 0 0 0 0 0 0 PRESSAVG: 486100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486100 0 0 0 0 0 0 0 0 0 ENERGY: 486100 3859.3818 6690.5459 5413.2666 1188.9802 -42.8696 -1345.3508 0.0000 36628.6003 7134.4074 59526.9618 296.6615 52392.5544 59585.5194 298.4250 PRESSURE: 486200 0 0 0 0 0 0 0 0 0 GPRESSURE: 486200 0 0 0 0 0 0 0 0 0 PRESSAVG: 486200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486200 0 0 0 0 0 0 0 0 0 ENERGY: 486200 3855.7483 6503.3467 5428.6791 1218.2216 -45.1214 -1357.9644 0.0000 36630.3328 7250.8826 59484.1252 301.5047 52233.2426 59552.8486 297.9294 PRESSURE: 486300 0 0 0 0 0 0 0 0 0 GPRESSURE: 486300 0 0 0 0 0 0 0 0 0 PRESSAVG: 486300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486300 0 0 0 0 0 0 0 0 0 ENERGY: 486300 3875.0686 6689.2563 5400.1098 1219.5596 -42.5253 -1384.7081 0.0000 36609.7140 7126.7657 59493.2405 296.3437 52366.4748 59552.2572 297.1353 PRESSURE: 486400 0 0 0 0 0 0 0 0 0 GPRESSURE: 486400 0 0 0 0 0 0 0 0 0 PRESSAVG: 486400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486400 0 0 0 0 0 0 0 0 0 ENERGY: 486400 3796.4763 6574.8318 5419.8623 1244.7606 -42.6009 -1301.8843 0.0000 36610.5883 7129.8576 59431.8918 296.4723 52302.0343 59491.8488 296.2187 PRESSURE: 486500 0 0 0 0 0 0 0 0 0 GPRESSURE: 486500 0 0 0 0 0 0 0 0 0 PRESSAVG: 486500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486500 0 0 0 0 0 0 0 0 0 ENERGY: 486500 3883.8199 6604.8934 5438.9872 1213.9002 -41.9733 -1369.4440 0.0000 36616.7716 7091.8776 59438.8325 294.8930 52346.9549 59503.2099 296.8159 PRESSURE: 486600 0 0 0 0 0 0 0 0 0 GPRESSURE: 486600 0 0 0 0 0 0 0 0 0 PRESSAVG: 486600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486600 0 0 0 0 0 0 0 0 0 ENERGY: 486600 3915.6369 6597.8048 5437.9436 1233.3175 -43.1856 -1409.3323 0.0000 36620.6387 7072.6439 59425.4676 294.0932 52352.8236 59491.6609 296.3245 PRESSURE: 486700 0 0 0 0 0 0 0 0 0 GPRESSURE: 486700 0 0 0 0 0 0 0 0 0 PRESSAVG: 486700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486700 0 0 0 0 0 0 0 0 0 ENERGY: 486700 3860.6893 6542.4121 5414.3204 1256.4713 -42.7113 -1321.9311 0.0000 36601.3734 7162.1005 59472.7246 297.8130 52310.6241 59530.1199 295.5079 PRESSURE: 486800 0 0 0 0 0 0 0 0 0 GPRESSURE: 486800 0 0 0 0 0 0 0 0 0 PRESSAVG: 486800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486800 0 0 0 0 0 0 0 0 0 ENERGY: 486800 3920.9637 6611.8753 5417.6386 1177.2121 -46.1040 -1329.7216 0.0000 36603.1546 7139.1797 59494.1984 296.8599 52355.0187 59556.0601 297.5648 PRESSURE: 486900 0 0 0 0 0 0 0 0 0 GPRESSURE: 486900 0 0 0 0 0 0 0 0 0 PRESSAVG: 486900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486900 0 0 0 0 0 0 0 0 0 ENERGY: 486900 3952.4824 6558.9763 5356.7832 1207.7687 -43.8550 -1318.7387 0.0000 36613.6131 7213.1598 59540.1899 299.9361 52327.0301 59603.8662 297.1563 PRESSURE: 487000 0 0 0 0 0 0 0 0 0 GPRESSURE: 487000 0 0 0 0 0 0 0 0 0 PRESSAVG: 487000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487000 0 0 0 0 0 0 0 0 0 TIMING: 487000 CPU: 9847.53, 0.0193825/step Wall: 9891.04, 0.019454/step, 0.0810582 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 487000 3941.1171 6586.2153 5404.6960 1245.0488 -42.8265 -1301.9559 0.0000 36597.2092 7070.0680 59499.5721 293.9861 52429.5041 59564.6684 297.5392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 487000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 487000 WRITING COORDINATES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 487100 0 0 0 0 0 0 0 0 0 GPRESSURE: 487100 0 0 0 0 0 0 0 0 0 PRESSAVG: 487100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487100 0 0 0 0 0 0 0 0 0 ENERGY: 487100 3929.6468 6552.7223 5371.1924 1213.4914 -43.5549 -1349.2289 0.0000 36580.9835 7197.6032 59452.8557 299.2893 52255.2526 59520.0029 297.6569 PRESSURE: 487200 0 0 0 0 0 0 0 0 0 GPRESSURE: 487200 0 0 0 0 0 0 0 0 0 PRESSAVG: 487200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487200 0 0 0 0 0 0 0 0 0 ENERGY: 487200 3831.5826 6636.1981 5399.1669 1208.4210 -44.0794 -1339.8810 0.0000 36599.9583 7151.7436 59443.1101 297.3823 52291.3665 59511.8404 296.9203 PRESSURE: 487300 0 0 0 0 0 0 0 0 0 GPRESSURE: 487300 0 0 0 0 0 0 0 0 0 PRESSAVG: 487300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487300 0 0 0 0 0 0 0 0 0 ENERGY: 487300 3829.2712 6608.0576 5435.0845 1214.0626 -45.9013 -1258.3336 0.0000 36633.7134 7087.5656 59503.5200 294.7137 52415.9544 59562.5725 297.4066 PRESSURE: 487400 0 0 0 0 0 0 0 0 0 GPRESSURE: 487400 0 0 0 0 0 0 0 0 0 PRESSAVG: 487400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487400 0 0 0 0 0 0 0 0 0 ENERGY: 487400 3893.7712 6542.8492 5437.8787 1219.7590 -45.1416 -1365.5082 0.0000 36637.5968 7199.2130 59520.4180 299.3562 52321.2050 59584.3160 296.9377 PRESSURE: 487500 0 0 0 0 0 0 0 0 0 GPRESSURE: 487500 0 0 0 0 0 0 0 0 0 PRESSAVG: 487500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487500 0 0 0 0 0 0 0 0 0 ENERGY: 487500 3842.3728 6560.9252 5444.5511 1278.5605 -43.4665 -1321.4598 0.0000 36581.6219 7139.5616 59482.6668 296.8758 52343.1052 59546.9679 297.7455 PRESSURE: 487600 0 0 0 0 0 0 0 0 0 GPRESSURE: 487600 0 0 0 0 0 0 0 0 0 PRESSAVG: 487600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487600 0 0 0 0 0 0 0 0 0 ENERGY: 487600 3860.4692 6656.9320 5411.6072 1219.4080 -42.9367 -1259.1899 0.0000 36601.2596 7124.3846 59571.9339 296.2447 52447.5493 59630.1735 298.0605 PRESSURE: 487700 0 0 0 0 0 0 0 0 0 GPRESSURE: 487700 0 0 0 0 0 0 0 0 0 PRESSAVG: 487700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487700 0 0 0 0 0 0 0 0 0 ENERGY: 487700 3761.1689 6562.9493 5404.4787 1251.0638 -42.9907 -1289.2943 0.0000 36607.6182 7225.0302 59480.0240 300.4297 52254.9938 59540.5769 297.7170 PRESSURE: 487800 0 0 0 0 0 0 0 0 0 GPRESSURE: 487800 0 0 0 0 0 0 0 0 0 PRESSAVG: 487800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487800 0 0 0 0 0 0 0 0 0 ENERGY: 487800 3936.9384 6629.6698 5433.3999 1223.8653 -44.5585 -1403.5386 0.0000 36636.0173 7142.8920 59554.6856 297.0143 52411.7935 59614.9067 297.1226 PRESSURE: 487900 0 0 0 0 0 0 0 0 0 GPRESSURE: 487900 0 0 0 0 0 0 0 0 0 PRESSAVG: 487900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487900 0 0 0 0 0 0 0 0 0 ENERGY: 487900 3882.2485 6563.2745 5450.2827 1259.3233 -44.1109 -1394.2674 0.0000 36643.1505 7142.1161 59502.0173 296.9820 52359.9013 59563.4786 299.1579 PRESSURE: 488000 0 0 0 0 0 0 0 0 0 GPRESSURE: 488000 0 0 0 0 0 0 0 0 0 PRESSAVG: 488000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488000 0 0 0 0 0 0 0 0 0 TIMING: 488000 CPU: 9866.92, 0.019393/step Wall: 9910.51, 0.0194631/step, 0.0756899 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 488000 3854.9987 6470.2777 5462.3126 1262.7800 -45.6337 -1325.1875 0.0000 36603.8976 7219.0359 59502.4813 300.1805 52283.4454 59564.4889 297.3880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 488100 0 0 0 0 0 0 0 0 0 GPRESSURE: 488100 0 0 0 0 0 0 0 0 0 PRESSAVG: 488100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488100 0 0 0 0 0 0 0 0 0 ENERGY: 488100 3902.9575 6644.0807 5457.2354 1240.0534 -45.9669 -1366.2949 0.0000 36603.3706 7101.9132 59537.3489 295.3103 52435.4357 59596.2679 297.5391 PRESSURE: 488200 0 0 0 0 0 0 0 0 0 GPRESSURE: 488200 0 0 0 0 0 0 0 0 0 PRESSAVG: 488200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488200 0 0 0 0 0 0 0 0 0 ENERGY: 488200 3840.7378 6648.5611 5499.8483 1303.2079 -45.1341 -1352.8239 0.0000 36594.0647 7086.0864 59574.5482 294.6522 52488.4617 59642.1437 297.1071 LDB: ============= START OF LOAD BALANCING ============== 9916.5 LDB: ============== END OF LOAD BALANCING =============== 9916.51 LDB: =============== DONE WITH MIGRATION ================ 9916.51 PRESSURE: 488300 0 0 0 0 0 0 0 0 0 GPRESSURE: 488300 0 0 0 0 0 0 0 0 0 PRESSAVG: 488300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488300 0 0 0 0 0 0 0 0 0 ENERGY: 488300 3885.1104 6583.0749 5384.9689 1197.2797 -42.8595 -1305.9220 0.0000 36614.5849 7172.0985 59488.3358 298.2287 52316.2373 59547.7323 297.5930 LDB: ============= START OF LOAD BALANCING ============== 9918.47 LDB: ============== END OF LOAD BALANCING =============== 9918.47 LDB: =============== DONE WITH MIGRATION ================ 9918.47 PRESSURE: 488400 0 0 0 0 0 0 0 0 0 GPRESSURE: 488400 0 0 0 0 0 0 0 0 0 PRESSAVG: 488400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488400 0 0 0 0 0 0 0 0 0 ENERGY: 488400 3958.4793 6532.4598 5355.1724 1226.9545 -44.4679 -1354.7352 0.0000 36629.2931 7243.6183 59546.7743 301.2027 52303.1560 59606.8727 298.6239 PRESSURE: 488500 0 0 0 0 0 0 0 0 0 GPRESSURE: 488500 0 0 0 0 0 0 0 0 0 PRESSAVG: 488500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488500 0 0 0 0 0 0 0 0 0 ENERGY: 488500 3909.5612 6583.6238 5448.6121 1232.3616 -44.8484 -1356.8739 0.0000 36600.0255 7237.9866 59610.4485 300.9685 52372.4618 59671.2749 298.9195 PRESSURE: 488600 0 0 0 0 0 0 0 0 0 GPRESSURE: 488600 0 0 0 0 0 0 0 0 0 PRESSAVG: 488600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488600 0 0 0 0 0 0 0 0 0 ENERGY: 488600 3960.4775 6578.2887 5457.9947 1249.2204 -46.9548 -1317.7418 0.0000 36605.7315 7115.5499 59602.5661 295.8773 52487.0162 59659.4221 299.8316 PRESSURE: 488700 0 0 0 0 0 0 0 0 0 GPRESSURE: 488700 0 0 0 0 0 0 0 0 0 PRESSAVG: 488700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488700 0 0 0 0 0 0 0 0 0 ENERGY: 488700 3910.5275 6624.0519 5420.2499 1251.7008 -46.9466 -1300.3206 0.0000 36599.9131 7101.5166 59560.6925 295.2938 52459.1759 59617.9172 299.1138 PRESSURE: 488800 0 0 0 0 0 0 0 0 0 GPRESSURE: 488800 0 0 0 0 0 0 0 0 0 PRESSAVG: 488800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488800 0 0 0 0 0 0 0 0 0 ENERGY: 488800 3897.9617 6634.2308 5438.7177 1182.7569 -45.8115 -1294.9025 0.0000 36591.6972 7132.8745 59537.5248 296.5977 52404.6503 59597.7943 298.5646 PRESSURE: 488900 0 0 0 0 0 0 0 0 0 GPRESSURE: 488900 0 0 0 0 0 0 0 0 0 PRESSAVG: 488900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488900 0 0 0 0 0 0 0 0 0 ENERGY: 488900 3942.1667 6603.3621 5345.7938 1205.3773 -46.7232 -1326.0485 0.0000 36615.4541 7138.6269 59478.0092 296.8369 52339.3823 59541.2058 297.3050 PRESSURE: 489000 0 0 0 0 0 0 0 0 0 GPRESSURE: 489000 0 0 0 0 0 0 0 0 0 PRESSAVG: 489000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489000 0 0 0 0 0 0 0 0 0 TIMING: 489000 CPU: 9886.35, 0.0194329/step Wall: 9930.06, 0.0195512/step, 0.0706014 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 489000 3898.3214 6582.4149 5385.9574 1228.2172 -45.6508 -1347.8742 0.0000 36618.9340 7125.8034 59446.1233 296.3037 52320.3199 59510.2858 295.7763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 489000 WRITING COORDINATES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 489100 0 0 0 0 0 0 0 0 0 GPRESSURE: 489100 0 0 0 0 0 0 0 0 0 PRESSAVG: 489100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489100 0 0 0 0 0 0 0 0 0 ENERGY: 489100 3798.1316 6560.0504 5403.9706 1208.9064 -45.6494 -1329.6598 0.0000 36600.2010 7248.1823 59444.1331 301.3924 52195.9508 59509.3698 296.2904 PRESSURE: 489200 0 0 0 0 0 0 0 0 0 GPRESSURE: 489200 0 0 0 0 0 0 0 0 0 PRESSAVG: 489200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489200 0 0 0 0 0 0 0 0 0 ENERGY: 489200 3896.6743 6662.3243 5426.8525 1175.5241 -46.0651 -1350.6080 0.0000 36590.5101 7111.5914 59466.8035 295.7127 52355.2121 59528.2674 296.9952 PRESSURE: 489300 0 0 0 0 0 0 0 0 0 GPRESSURE: 489300 0 0 0 0 0 0 0 0 0 PRESSAVG: 489300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489300 0 0 0 0 0 0 0 0 0 ENERGY: 489300 3873.4714 6540.9780 5433.7890 1260.3263 -45.7546 -1311.6824 0.0000 36610.4125 7043.7159 59405.2561 292.8904 52361.5402 59474.5759 296.3845 PRESSURE: 489400 0 0 0 0 0 0 0 0 0 GPRESSURE: 489400 0 0 0 0 0 0 0 0 0 PRESSAVG: 489400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489400 0 0 0 0 0 0 0 0 0 ENERGY: 489400 3905.7286 6541.6043 5377.9645 1221.0742 -46.2340 -1335.8231 0.0000 36633.1482 7098.6122 59396.0750 295.1730 52297.4628 59458.6828 296.3001 PRESSURE: 489500 0 0 0 0 0 0 0 0 0 GPRESSURE: 489500 0 0 0 0 0 0 0 0 0 PRESSAVG: 489500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489500 0 0 0 0 0 0 0 0 0 ENERGY: 489500 3818.4733 6615.2548 5391.3478 1216.3683 -46.5767 -1344.5263 0.0000 36627.2490 7162.1243 59439.7145 297.8140 52277.5902 59504.1491 295.9357 PRESSURE: 489600 0 0 0 0 0 0 0 0 0 GPRESSURE: 489600 0 0 0 0 0 0 0 0 0 PRESSAVG: 489600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489600 0 0 0 0 0 0 0 0 0 ENERGY: 489600 3860.8959 6661.9190 5414.2344 1207.5382 -45.6074 -1341.4307 0.0000 36653.6078 7073.3318 59484.4889 294.1218 52411.1571 59541.5392 297.1912 PRESSURE: 489700 0 0 0 0 0 0 0 0 0 GPRESSURE: 489700 0 0 0 0 0 0 0 0 0 PRESSAVG: 489700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489700 0 0 0 0 0 0 0 0 0 ENERGY: 489700 3919.6844 6547.1183 5425.4769 1247.8738 -45.2717 -1335.4221 0.0000 36633.7204 7134.7591 59527.9390 296.6761 52393.1799 59587.6202 298.0536 PRESSURE: 489800 0 0 0 0 0 0 0 0 0 GPRESSURE: 489800 0 0 0 0 0 0 0 0 0 PRESSAVG: 489800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489800 0 0 0 0 0 0 0 0 0 ENERGY: 489800 3796.1716 6603.9238 5397.4354 1247.0789 -44.9444 -1355.7784 0.0000 36600.7868 7230.7289 59475.4025 300.6667 52244.6737 59542.9247 297.1266 PRESSURE: 489900 0 0 0 0 0 0 0 0 0 GPRESSURE: 489900 0 0 0 0 0 0 0 0 0 PRESSAVG: 489900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489900 0 0 0 0 0 0 0 0 0 ENERGY: 489900 3925.2965 6644.6125 5393.2177 1214.7383 -44.9573 -1338.6115 0.0000 36609.8647 6992.3406 59396.5015 290.7541 52404.1609 59459.9609 295.5458 PRESSURE: 490000 0 0 0 0 0 0 0 0 0 GPRESSURE: 490000 0 0 0 0 0 0 0 0 0 PRESSAVG: 490000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490000 0 0 0 0 0 0 0 0 0 TIMING: 490000 CPU: 9905.79, 0.0194369/step Wall: 9949.58, 0.0195204/step, 0.065068 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490000 3899.2350 6570.9943 5425.0901 1250.2041 -45.5919 -1346.8919 0.0000 36612.3209 7020.5384 59385.8990 291.9266 52365.3605 59439.4609 296.1452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490100 0 0 0 0 0 0 0 0 0 GPRESSURE: 490100 0 0 0 0 0 0 0 0 0 PRESSAVG: 490100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490100 0 0 0 0 0 0 0 0 0 ENERGY: 490100 3848.4302 6471.2821 5429.2459 1226.0756 -44.4438 -1352.7972 0.0000 36629.2533 7110.7079 59317.7539 295.6760 52207.0460 59375.4512 295.0727 PRESSURE: 490200 0 0 0 0 0 0 0 0 0 GPRESSURE: 490200 0 0 0 0 0 0 0 0 0 PRESSAVG: 490200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490200 0 0 0 0 0 0 0 0 0 ENERGY: 490200 3810.3691 6525.5813 5412.5250 1231.9464 -44.9310 -1296.1214 0.0000 36623.9716 7081.6493 59344.9903 294.4677 52263.3409 59411.0635 294.7903 PRESSURE: 490300 0 0 0 0 0 0 0 0 0 GPRESSURE: 490300 0 0 0 0 0 0 0 0 0 PRESSAVG: 490300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490300 0 0 0 0 0 0 0 0 0 ENERGY: 490300 3808.0133 6640.1607 5422.6112 1240.5912 -42.8506 -1371.8518 0.0000 36629.6946 7029.0742 59355.4429 292.2815 52326.3687 59417.2494 295.3632 PRESSURE: 490400 0 0 0 0 0 0 0 0 0 GPRESSURE: 490400 0 0 0 0 0 0 0 0 0 PRESSAVG: 490400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490400 0 0 0 0 0 0 0 0 0 ENERGY: 490400 3784.8457 6520.2190 5416.5847 1220.7882 -41.8234 -1321.6331 0.0000 36637.2639 7138.4636 59354.7087 296.8301 52216.2452 59415.2513 294.9742 PRESSURE: 490500 0 0 0 0 0 0 0 0 0 GPRESSURE: 490500 0 0 0 0 0 0 0 0 0 PRESSAVG: 490500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490500 0 0 0 0 0 0 0 0 0 ENERGY: 490500 3785.2399 6549.2773 5410.4087 1250.3773 -41.5213 -1369.4368 0.0000 36627.7395 7126.4924 59338.5770 296.3324 52212.0846 59398.1335 294.7308 PRESSURE: 490600 0 0 0 0 0 0 0 0 0 GPRESSURE: 490600 0 0 0 0 0 0 0 0 0 PRESSAVG: 490600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490600 0 0 0 0 0 0 0 0 0 ENERGY: 490600 3818.1019 6531.8009 5391.5745 1246.8402 -43.3175 -1398.7021 0.0000 36648.5086 7090.6697 59285.4763 294.8428 52194.8065 59344.3626 293.4746 PRESSURE: 490700 0 0 0 0 0 0 0 0 0 GPRESSURE: 490700 0 0 0 0 0 0 0 0 0 PRESSAVG: 490700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490700 0 0 0 0 0 0 0 0 0 ENERGY: 490700 3858.3423 6459.2130 5443.3512 1232.7084 -42.8921 -1342.1730 0.0000 36621.1213 7053.1585 59282.8296 293.2830 52229.6711 59350.0855 293.0237 PRESSURE: 490800 0 0 0 0 0 0 0 0 0 GPRESSURE: 490800 0 0 0 0 0 0 0 0 0 PRESSAVG: 490800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490800 0 0 0 0 0 0 0 0 0 ENERGY: 490800 3855.4674 6567.5463 5401.3194 1239.2709 -43.2560 -1350.9295 0.0000 36640.4262 7123.3046 59433.1493 296.1998 52309.8446 59496.4526 294.3692 PRESSURE: 490900 0 0 0 0 0 0 0 0 0 GPRESSURE: 490900 0 0 0 0 0 0 0 0 0 PRESSAVG: 490900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490900 0 0 0 0 0 0 0 0 0 ENERGY: 490900 3877.1221 6662.4681 5419.9343 1219.6863 -44.4692 -1350.6752 0.0000 36638.7699 7103.4342 59526.2706 295.3736 52422.8363 59588.0716 297.3534 PRESSURE: 491000 0 0 0 0 0 0 0 0 0 GPRESSURE: 491000 0 0 0 0 0 0 0 0 0 PRESSAVG: 491000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491000 0 0 0 0 0 0 0 0 0 TIMING: 491000 CPU: 9925.2, 0.0194064/step Wall: 9969.05, 0.0194751/step, 0.0595073 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 491000 3898.5417 6534.7378 5405.1022 1251.7960 -42.4416 -1320.7976 0.0000 36644.8867 7179.3079 59551.1329 298.5285 52371.8250 59614.5515 298.8393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 491000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 491000 WRITING COORDINATES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491100 0 0 0 0 0 0 0 0 0 GPRESSURE: 491100 0 0 0 0 0 0 0 0 0 PRESSAVG: 491100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491100 0 0 0 0 0 0 0 0 0 ENERGY: 491100 3871.3193 6564.7258 5403.5427 1206.1412 -42.4784 -1253.7662 0.0000 36622.0910 7155.1201 59526.6954 297.5227 52371.5753 59580.9504 298.9809 PRESSURE: 491200 0 0 0 0 0 0 0 0 0 GPRESSURE: 491200 0 0 0 0 0 0 0 0 0 PRESSAVG: 491200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491200 0 0 0 0 0 0 0 0 0 ENERGY: 491200 3882.5527 6652.2769 5340.3306 1237.5982 -42.8323 -1324.9978 0.0000 36608.3829 7180.5813 59533.8924 298.5815 52353.3111 59593.9121 298.3798 PRESSURE: 491300 0 0 0 0 0 0 0 0 0 GPRESSURE: 491300 0 0 0 0 0 0 0 0 0 PRESSAVG: 491300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491300 0 0 0 0 0 0 0 0 0 ENERGY: 491300 3837.4072 6570.6361 5371.3298 1224.1623 -43.4813 -1299.9809 0.0000 36631.8042 7244.9932 59536.8706 301.2598 52291.8773 59605.2950 298.4477 PRESSURE: 491400 0 0 0 0 0 0 0 0 0 GPRESSURE: 491400 0 0 0 0 0 0 0 0 0 PRESSAVG: 491400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491400 0 0 0 0 0 0 0 0 0 ENERGY: 491400 3817.0636 6696.1635 5384.6190 1207.1164 -44.0468 -1303.9418 0.0000 36613.3834 7233.0775 59603.4347 300.7643 52370.3572 59664.9756 299.3569 PRESSURE: 491500 0 0 0 0 0 0 0 0 0 GPRESSURE: 491500 0 0 0 0 0 0 0 0 0 PRESSAVG: 491500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491500 0 0 0 0 0 0 0 0 0 ENERGY: 491500 3837.0889 6631.3471 5427.3268 1204.8101 -44.4029 -1306.4143 0.0000 36648.8309 7155.6278 59554.2145 297.5439 52398.5867 59616.3952 299.3913 PRESSURE: 491600 0 0 0 0 0 0 0 0 0 GPRESSURE: 491600 0 0 0 0 0 0 0 0 0 PRESSAVG: 491600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491600 0 0 0 0 0 0 0 0 0 ENERGY: 491600 3890.9195 6626.9529 5386.6944 1188.2539 -44.5881 -1338.8444 0.0000 36675.1710 7195.3165 59579.8758 299.1942 52384.5593 59642.0786 298.6167 PRESSURE: 491700 0 0 0 0 0 0 0 0 0 GPRESSURE: 491700 0 0 0 0 0 0 0 0 0 PRESSAVG: 491700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491700 0 0 0 0 0 0 0 0 0 ENERGY: 491700 3900.0964 6613.0454 5474.3561 1236.7841 -43.4835 -1355.7870 0.0000 36652.6121 7173.6852 59651.3087 298.2947 52477.6235 59714.2240 300.9022 PRESSURE: 491800 0 0 0 0 0 0 0 0 0 GPRESSURE: 491800 0 0 0 0 0 0 0 0 0 PRESSAVG: 491800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491800 0 0 0 0 0 0 0 0 0 ENERGY: 491800 3848.2938 6558.0298 5444.6603 1231.1772 -43.6234 -1277.5286 0.0000 36641.3676 7211.8659 59614.2427 299.8823 52402.3768 59671.2816 299.7975 PRESSURE: 491900 0 0 0 0 0 0 0 0 0 GPRESSURE: 491900 0 0 0 0 0 0 0 0 0 PRESSAVG: 491900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491900 0 0 0 0 0 0 0 0 0 ENERGY: 491900 3898.8440 6584.4989 5474.1666 1256.6611 -43.3426 -1358.3204 0.0000 36636.0947 7162.2429 59610.8453 297.8189 52448.6024 59670.5421 299.9716 PRESSURE: 492000 0 0 0 0 0 0 0 0 0 GPRESSURE: 492000 0 0 0 0 0 0 0 0 0 PRESSAVG: 492000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492000 0 0 0 0 0 0 0 0 0 TIMING: 492000 CPU: 9944.62, 0.0194263/step Wall: 9988.57, 0.0195135/step, 0.0542042 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 492000 3810.2387 6618.4659 5448.9193 1197.6082 -44.4758 -1321.6387 0.0000 36634.2074 7187.5725 59530.8975 298.8722 52343.3251 59592.3643 297.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 492000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 492000 WRITING COORDINATES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 492100 0 0 0 0 0 0 0 0 0 GPRESSURE: 492100 0 0 0 0 0 0 0 0 0 PRESSAVG: 492100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492100 0 0 0 0 0 0 0 0 0 ENERGY: 492100 3893.9246 6495.8977 5436.0395 1255.9745 -43.4786 -1395.9250 0.0000 36656.4684 7199.4162 59498.3174 299.3647 52298.9012 59564.7170 298.7084 PRESSURE: 492200 0 0 0 0 0 0 0 0 0 GPRESSURE: 492200 0 0 0 0 0 0 0 0 0 PRESSAVG: 492200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492200 0 0 0 0 0 0 0 0 0 ENERGY: 492200 3961.5596 6600.2786 5509.6786 1223.1147 -45.0754 -1370.8550 0.0000 36652.5728 7115.3282 59646.6020 295.8681 52531.2738 59708.2657 299.5760 LDB: ============= START OF LOAD BALANCING ============== 9994.55 LDB: ============== END OF LOAD BALANCING =============== 9994.55 LDB: =============== DONE WITH MIGRATION ================ 9994.55 PRESSURE: 492300 0 0 0 0 0 0 0 0 0 GPRESSURE: 492300 0 0 0 0 0 0 0 0 0 PRESSAVG: 492300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492300 0 0 0 0 0 0 0 0 0 ENERGY: 492300 3873.1658 6614.3680 5412.6896 1234.0797 -44.7493 -1293.8608 0.0000 36665.6920 7232.0613 59693.4463 300.7221 52461.3851 59754.9704 300.7601 LDB: ============= START OF LOAD BALANCING ============== 9996.51 LDB: ============== END OF LOAD BALANCING =============== 9996.51 LDB: =============== DONE WITH MIGRATION ================ 9996.51 PRESSURE: 492400 0 0 0 0 0 0 0 0 0 GPRESSURE: 492400 0 0 0 0 0 0 0 0 0 PRESSAVG: 492400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492400 0 0 0 0 0 0 0 0 0 ENERGY: 492400 3857.2681 6583.6435 5408.9678 1268.3507 -44.2170 -1336.2050 0.0000 36666.2454 7200.9750 59605.0285 299.4295 52404.0535 59669.0227 300.8051 PRESSURE: 492500 0 0 0 0 0 0 0 0 0 GPRESSURE: 492500 0 0 0 0 0 0 0 0 0 PRESSAVG: 492500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492500 0 0 0 0 0 0 0 0 0 ENERGY: 492500 3847.4403 6561.3373 5425.7971 1220.3314 -43.8547 -1391.0330 0.0000 36676.4714 7283.6641 59580.1538 302.8678 52296.4897 59649.5425 298.7943 PRESSURE: 492600 0 0 0 0 0 0 0 0 0 GPRESSURE: 492600 0 0 0 0 0 0 0 0 0 PRESSAVG: 492600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492600 0 0 0 0 0 0 0 0 0 ENERGY: 492600 3907.1911 6617.9871 5449.7691 1213.7541 -44.1574 -1354.0398 0.0000 36647.9477 7199.2421 59637.6940 299.3574 52438.4519 59705.5968 298.6239 PRESSURE: 492700 0 0 0 0 0 0 0 0 0 GPRESSURE: 492700 0 0 0 0 0 0 0 0 0 PRESSAVG: 492700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492700 0 0 0 0 0 0 0 0 0 ENERGY: 492700 3894.6168 6633.5910 5416.3035 1212.7283 -42.2910 -1334.9857 0.0000 36637.3357 7116.7112 59534.0098 295.9256 52417.2986 59594.1986 299.5219 PRESSURE: 492800 0 0 0 0 0 0 0 0 0 GPRESSURE: 492800 0 0 0 0 0 0 0 0 0 PRESSAVG: 492800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492800 0 0 0 0 0 0 0 0 0 ENERGY: 492800 3923.5966 6597.2715 5422.6435 1224.0115 -42.2390 -1336.6090 0.0000 36647.9861 7141.0110 59577.6722 296.9361 52436.6612 59636.9005 298.0408 PRESSURE: 492900 0 0 0 0 0 0 0 0 0 GPRESSURE: 492900 0 0 0 0 0 0 0 0 0 PRESSAVG: 492900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492900 0 0 0 0 0 0 0 0 0 ENERGY: 492900 3857.9793 6497.7988 5426.5161 1242.5799 -44.4455 -1307.9527 0.0000 36671.3305 7226.5214 59570.3279 300.4917 52343.8065 59629.2788 299.0462 PRESSURE: 493000 0 0 0 0 0 0 0 0 0 GPRESSURE: 493000 0 0 0 0 0 0 0 0 0 PRESSAVG: 493000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493000 0 0 0 0 0 0 0 0 0 TIMING: 493000 CPU: 9964.03, 0.0194068/step Wall: 10008.1, 0.0195061/step, 0.0487651 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 493000 3887.0285 6576.1654 5407.0725 1226.7255 -43.5777 -1374.0661 0.0000 36659.9256 7161.7534 59501.0272 297.7986 52339.2738 59569.0738 297.9336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 493000 WRITING COORDINATES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 493100 0 0 0 0 0 0 0 0 0 GPRESSURE: 493100 0 0 0 0 0 0 0 0 0 PRESSAVG: 493100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493100 0 0 0 0 0 0 0 0 0 ENERGY: 493100 3978.1087 6683.8682 5380.6785 1226.2375 -44.8698 -1406.5807 0.0000 36648.9879 7134.2464 59600.6768 296.6548 52466.4304 59663.1669 299.1745 PRESSURE: 493200 0 0 0 0 0 0 0 0 0 GPRESSURE: 493200 0 0 0 0 0 0 0 0 0 PRESSAVG: 493200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493200 0 0 0 0 0 0 0 0 0 ENERGY: 493200 3836.6652 6581.5314 5424.9165 1224.5081 -46.0587 -1260.9308 0.0000 36624.2901 7204.3673 59589.2890 299.5705 52384.9218 59649.4768 299.7781 PRESSURE: 493300 0 0 0 0 0 0 0 0 0 GPRESSURE: 493300 0 0 0 0 0 0 0 0 0 PRESSAVG: 493300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493300 0 0 0 0 0 0 0 0 0 ENERGY: 493300 3852.4974 6557.3763 5365.5247 1232.5832 -43.4787 -1252.0445 0.0000 36623.4396 7162.1331 59498.0312 297.8144 52335.8980 59560.7256 298.6617 PRESSURE: 493400 0 0 0 0 0 0 0 0 0 GPRESSURE: 493400 0 0 0 0 0 0 0 0 0 PRESSAVG: 493400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493400 0 0 0 0 0 0 0 0 0 ENERGY: 493400 3903.9739 6567.7390 5409.3155 1240.9314 -43.3675 -1348.7575 0.0000 36617.6780 7189.9534 59537.4662 298.9712 52347.5128 59597.5312 298.3009 PRESSURE: 493500 0 0 0 0 0 0 0 0 0 GPRESSURE: 493500 0 0 0 0 0 0 0 0 0 PRESSAVG: 493500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493500 0 0 0 0 0 0 0 0 0 ENERGY: 493500 3930.3059 6530.2091 5432.5985 1255.4201 -44.4545 -1310.6386 0.0000 36576.0103 7131.9271 59501.3777 296.5583 52369.4506 59566.4564 297.7232 PRESSURE: 493600 0 0 0 0 0 0 0 0 0 GPRESSURE: 493600 0 0 0 0 0 0 0 0 0 PRESSAVG: 493600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493600 0 0 0 0 0 0 0 0 0 ENERGY: 493600 3828.0751 6654.3060 5413.9002 1280.6622 -45.1077 -1348.7654 0.0000 36624.0211 7158.2174 59565.3088 297.6515 52407.0914 59628.2447 298.6304 PRESSURE: 493700 0 0 0 0 0 0 0 0 0 GPRESSURE: 493700 0 0 0 0 0 0 0 0 0 PRESSAVG: 493700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493700 0 0 0 0 0 0 0 0 0 ENERGY: 493700 3858.5678 6509.6778 5453.1947 1218.3612 -45.1896 -1290.1024 0.0000 36636.3421 7233.3932 59574.2447 300.7775 52340.8515 59639.8458 298.9965 PRESSURE: 493800 0 0 0 0 0 0 0 0 0 GPRESSURE: 493800 0 0 0 0 0 0 0 0 0 PRESSAVG: 493800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493800 0 0 0 0 0 0 0 0 0 ENERGY: 493800 3873.1580 6642.0960 5397.1851 1224.4914 -43.8104 -1381.7161 0.0000 36670.5316 7184.7335 59566.6691 298.7541 52381.9356 59632.6096 297.8990 PRESSURE: 493900 0 0 0 0 0 0 0 0 0 GPRESSURE: 493900 0 0 0 0 0 0 0 0 0 PRESSAVG: 493900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493900 0 0 0 0 0 0 0 0 0 ENERGY: 493900 3857.8297 6534.4119 5469.8246 1274.5334 -42.9010 -1299.6508 0.0000 36646.4331 7163.7136 59604.1944 297.8801 52440.4808 59661.0065 299.2452 PRESSURE: 494000 0 0 0 0 0 0 0 0 0 GPRESSURE: 494000 0 0 0 0 0 0 0 0 0 PRESSAVG: 494000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494000 0 0 0 0 0 0 0 0 0 TIMING: 494000 CPU: 9983.43, 0.0194024/step Wall: 10027.5, 0.0194714/step, 0.0432697 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 494000 3871.6502 6587.2283 5452.2490 1246.9466 -43.5084 -1360.9548 0.0000 36656.7625 7196.4468 59606.8202 299.2412 52410.3734 59663.4839 298.9021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 494000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 494000 WRITING COORDINATES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 494100 0 0 0 0 0 0 0 0 0 GPRESSURE: 494100 0 0 0 0 0 0 0 0 0 PRESSAVG: 494100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494100 0 0 0 0 0 0 0 0 0 ENERGY: 494100 3817.7476 6592.9889 5463.0266 1192.7616 -43.6274 -1287.1544 0.0000 36639.3992 7239.9081 59615.0502 301.0484 52375.1421 59677.0868 299.6514 PRESSURE: 494200 0 0 0 0 0 0 0 0 0 GPRESSURE: 494200 0 0 0 0 0 0 0 0 0 PRESSAVG: 494200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494200 0 0 0 0 0 0 0 0 0 ENERGY: 494200 3874.7266 6595.5548 5446.6833 1255.8471 -43.3249 -1330.2377 0.0000 36634.7137 7194.5435 59628.5064 299.1620 52433.9629 59690.5202 299.8642 PRESSURE: 494300 0 0 0 0 0 0 0 0 0 GPRESSURE: 494300 0 0 0 0 0 0 0 0 0 PRESSAVG: 494300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494300 0 0 0 0 0 0 0 0 0 ENERGY: 494300 3880.1367 6642.3451 5420.4936 1243.9660 -43.0435 -1345.1156 0.0000 36636.8122 7268.2374 59703.8318 302.2264 52435.5944 59766.6970 300.6072 PRESSURE: 494400 0 0 0 0 0 0 0 0 0 GPRESSURE: 494400 0 0 0 0 0 0 0 0 0 PRESSAVG: 494400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494400 0 0 0 0 0 0 0 0 0 ENERGY: 494400 3976.9333 6498.8504 5439.0711 1232.3621 -42.0628 -1280.2846 0.0000 36652.6861 7218.6820 59696.2378 300.1658 52477.5558 59758.2062 300.9417 PRESSURE: 494500 0 0 0 0 0 0 0 0 0 GPRESSURE: 494500 0 0 0 0 0 0 0 0 0 PRESSAVG: 494500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494500 0 0 0 0 0 0 0 0 0 ENERGY: 494500 3952.5069 6612.5532 5421.8502 1204.3144 -44.2730 -1365.0830 0.0000 36656.0178 7242.9666 59680.8531 301.1756 52437.8865 59742.2037 301.1058 PRESSURE: 494600 0 0 0 0 0 0 0 0 0 GPRESSURE: 494600 0 0 0 0 0 0 0 0 0 PRESSAVG: 494600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494600 0 0 0 0 0 0 0 0 0 ENERGY: 494600 3973.2659 6544.0012 5416.2229 1254.4985 -43.9558 -1302.1753 0.0000 36647.9742 7133.4665 59623.2980 296.6223 52489.8315 59689.1802 301.3713 PRESSURE: 494700 0 0 0 0 0 0 0 0 0 GPRESSURE: 494700 0 0 0 0 0 0 0 0 0 PRESSAVG: 494700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494700 0 0 0 0 0 0 0 0 0 ENERGY: 494700 3935.6900 6565.9264 5414.6098 1190.7330 -44.9105 -1328.3189 0.0000 36631.4406 7228.3761 59593.5463 300.5689 52365.1702 59659.4160 299.5024 PRESSURE: 494800 0 0 0 0 0 0 0 0 0 GPRESSURE: 494800 0 0 0 0 0 0 0 0 0 PRESSAVG: 494800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494800 0 0 0 0 0 0 0 0 0 ENERGY: 494800 3886.2938 6641.7254 5383.2482 1233.0186 -44.6093 -1357.6340 0.0000 36625.0602 7253.6398 59620.7427 301.6194 52367.1029 59684.9274 299.8787 PRESSURE: 494900 0 0 0 0 0 0 0 0 0 GPRESSURE: 494900 0 0 0 0 0 0 0 0 0 PRESSAVG: 494900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494900 0 0 0 0 0 0 0 0 0 ENERGY: 494900 3991.6453 6554.2566 5381.2105 1261.5792 -46.2611 -1283.3025 0.0000 36631.5148 7182.5534 59673.1961 298.6635 52490.6427 59742.9285 300.7313 PRESSURE: 495000 0 0 0 0 0 0 0 0 0 GPRESSURE: 495000 0 0 0 0 0 0 0 0 0 PRESSAVG: 495000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495000 0 0 0 0 0 0 0 0 0 TIMING: 495000 CPU: 10002.8, 0.0193737/step Wall: 10047, 0.0194425/step, 0.0378048 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 495000 3956.6688 6472.3839 5456.2613 1259.7730 -44.3463 -1273.8150 0.0000 36616.1183 7173.9488 59616.9928 298.3057 52443.0440 59672.0387 299.3806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 495100 0 0 0 0 0 0 0 0 0 GPRESSURE: 495100 0 0 0 0 0 0 0 0 0 PRESSAVG: 495100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495100 0 0 0 0 0 0 0 0 0 ENERGY: 495100 3928.6067 6616.6955 5436.5533 1208.9642 -43.0570 -1348.3065 0.0000 36638.1840 7186.1293 59623.7695 298.8122 52437.6402 59687.7288 299.3063 PRESSURE: 495200 0 0 0 0 0 0 0 0 0 GPRESSURE: 495200 0 0 0 0 0 0 0 0 0 PRESSAVG: 495200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495200 0 0 0 0 0 0 0 0 0 ENERGY: 495200 3991.7531 6485.3624 5398.4249 1203.2199 -43.6669 -1313.4255 0.0000 36604.1710 7291.5665 59617.4053 303.1964 52325.8388 59682.5484 300.7867 PRESSURE: 495300 0 0 0 0 0 0 0 0 0 GPRESSURE: 495300 0 0 0 0 0 0 0 0 0 PRESSAVG: 495300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495300 0 0 0 0 0 0 0 0 0 ENERGY: 495300 3920.8430 6594.6679 5412.2049 1276.4897 -45.1362 -1334.5800 0.0000 36615.5184 7204.4226 59644.4304 299.5728 52440.0078 59714.9774 300.9803 PRESSURE: 495400 0 0 0 0 0 0 0 0 0 GPRESSURE: 495400 0 0 0 0 0 0 0 0 0 PRESSAVG: 495400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495400 0 0 0 0 0 0 0 0 0 ENERGY: 495400 3904.8826 6562.7084 5395.2729 1256.4219 -42.7815 -1346.1053 0.0000 36636.3038 7310.5043 59677.2071 303.9839 52366.7028 59745.2809 299.6252 PRESSURE: 495500 0 0 0 0 0 0 0 0 0 GPRESSURE: 495500 0 0 0 0 0 0 0 0 0 PRESSAVG: 495500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495500 0 0 0 0 0 0 0 0 0 ENERGY: 495500 3875.0722 6536.5339 5411.3320 1231.9232 -42.3882 -1229.0218 0.0000 36601.5155 7220.0473 59605.0139 300.2225 52384.9667 59668.6437 300.6673 PRESSURE: 495600 0 0 0 0 0 0 0 0 0 GPRESSURE: 495600 0 0 0 0 0 0 0 0 0 PRESSAVG: 495600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495600 0 0 0 0 0 0 0 0 0 ENERGY: 495600 3926.9786 6523.3493 5452.8355 1248.7230 -40.4955 -1322.5381 0.0000 36595.5872 7279.1728 59663.6126 302.6811 52384.4398 59726.5665 300.2095 PRESSURE: 495700 0 0 0 0 0 0 0 0 0 GPRESSURE: 495700 0 0 0 0 0 0 0 0 0 PRESSAVG: 495700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495700 0 0 0 0 0 0 0 0 0 ENERGY: 495700 3860.9262 6672.4414 5436.1018 1231.5867 -42.5389 -1317.1485 0.0000 36594.7335 7199.5503 59635.6526 299.3702 52436.1022 59699.8681 301.5250 PRESSURE: 495800 0 0 0 0 0 0 0 0 0 GPRESSURE: 495800 0 0 0 0 0 0 0 0 0 PRESSAVG: 495800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495800 0 0 0 0 0 0 0 0 0 ENERGY: 495800 3794.7361 6681.0422 5381.7942 1241.0239 -43.3186 -1347.0156 0.0000 36611.6204 7261.5634 59581.4461 301.9488 52319.8827 59646.6518 299.9018 PRESSURE: 495900 0 0 0 0 0 0 0 0 0 GPRESSURE: 495900 0 0 0 0 0 0 0 0 0 PRESSAVG: 495900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495900 0 0 0 0 0 0 0 0 0 ENERGY: 495900 3838.1681 6561.6811 5396.2821 1246.9200 -43.2596 -1307.2588 0.0000 36632.2078 7197.9437 59522.6844 299.3034 52324.7407 59583.7110 298.4189 PRESSURE: 496000 0 0 0 0 0 0 0 0 0 GPRESSURE: 496000 0 0 0 0 0 0 0 0 0 PRESSAVG: 496000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496000 0 0 0 0 0 0 0 0 0 TIMING: 496000 CPU: 10022.2, 0.0194108/step Wall: 10066.5, 0.0194995/step, 0.0324992 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 496000 3904.7050 6522.4749 5454.7159 1267.5681 -45.7468 -1355.0138 0.0000 36645.2863 7169.6181 59563.6077 298.1256 52393.9896 59624.5043 298.5354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 496000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 496000 WRITING COORDINATES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496100 0 0 0 0 0 0 0 0 0 GPRESSURE: 496100 0 0 0 0 0 0 0 0 0 PRESSAVG: 496100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496100 0 0 0 0 0 0 0 0 0 ENERGY: 496100 3856.1786 6539.7953 5409.3469 1228.5898 -45.8845 -1288.1747 0.0000 36646.2798 7194.3961 59540.5273 299.1559 52346.1312 59605.9466 298.3524 PRESSURE: 496200 0 0 0 0 0 0 0 0 0 GPRESSURE: 496200 0 0 0 0 0 0 0 0 0 PRESSAVG: 496200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496200 0 0 0 0 0 0 0 0 0 ENERGY: 496200 3819.2855 6664.2133 5388.9946 1222.1688 -47.6737 -1345.3415 0.0000 36636.7779 7247.7140 59586.1389 301.3730 52338.4248 59655.2893 298.8847 LDB: ============= START OF LOAD BALANCING ============== 10072.5 LDB: ============== END OF LOAD BALANCING =============== 10072.5 LDB: =============== DONE WITH MIGRATION ================ 10072.5 PRESSURE: 496300 0 0 0 0 0 0 0 0 0 GPRESSURE: 496300 0 0 0 0 0 0 0 0 0 PRESSAVG: 496300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496300 0 0 0 0 0 0 0 0 0 ENERGY: 496300 3891.5493 6615.5360 5439.3585 1221.3335 -46.8296 -1321.8654 0.0000 36619.1483 7212.6190 59630.8497 299.9137 52418.2307 59692.6114 299.2465 LDB: ============= START OF LOAD BALANCING ============== 10074.4 LDB: ============== END OF LOAD BALANCING =============== 10074.4 LDB: =============== DONE WITH MIGRATION ================ 10074.5 PRESSURE: 496400 0 0 0 0 0 0 0 0 0 GPRESSURE: 496400 0 0 0 0 0 0 0 0 0 PRESSAVG: 496400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496400 0 0 0 0 0 0 0 0 0 ENERGY: 496400 3928.4160 6552.2486 5452.3469 1197.2775 -47.0871 -1291.5778 0.0000 36625.9977 7169.4671 59587.0891 298.1193 52417.6219 59656.7342 299.8698 PRESSURE: 496500 0 0 0 0 0 0 0 0 0 GPRESSURE: 496500 0 0 0 0 0 0 0 0 0 PRESSAVG: 496500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496500 0 0 0 0 0 0 0 0 0 ENERGY: 496500 3856.8825 6615.7968 5442.1522 1227.5956 -44.0972 -1338.4596 0.0000 36653.5173 7168.7965 59582.1841 298.0914 52413.3876 59645.8286 298.5387 PRESSURE: 496600 0 0 0 0 0 0 0 0 0 GPRESSURE: 496600 0 0 0 0 0 0 0 0 0 PRESSAVG: 496600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496600 0 0 0 0 0 0 0 0 0 ENERGY: 496600 3859.2996 6617.4597 5428.7295 1234.0644 -43.8823 -1335.6153 0.0000 36656.3805 7069.5483 59485.9843 293.9645 52416.4360 59556.9349 298.0583 PRESSURE: 496700 0 0 0 0 0 0 0 0 0 GPRESSURE: 496700 0 0 0 0 0 0 0 0 0 PRESSAVG: 496700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496700 0 0 0 0 0 0 0 0 0 ENERGY: 496700 3905.3663 6515.1298 5402.8662 1247.5595 -42.9953 -1308.3718 0.0000 36610.9044 7219.1221 59549.5813 300.1841 52330.4591 59612.9774 298.0160 PRESSURE: 496800 0 0 0 0 0 0 0 0 0 GPRESSURE: 496800 0 0 0 0 0 0 0 0 0 PRESSAVG: 496800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496800 0 0 0 0 0 0 0 0 0 ENERGY: 496800 3966.3868 6569.7929 5503.8310 1236.8489 -45.8385 -1369.3834 0.0000 36597.5429 7076.8130 59535.9936 294.2666 52459.1807 59596.3976 298.4497 PRESSURE: 496900 0 0 0 0 0 0 0 0 0 GPRESSURE: 496900 0 0 0 0 0 0 0 0 0 PRESSAVG: 496900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496900 0 0 0 0 0 0 0 0 0 ENERGY: 496900 3850.1593 6642.6591 5428.4867 1208.0319 -46.2326 -1367.0357 0.0000 36604.2632 7218.5341 59538.8660 300.1596 52320.3318 59608.4252 299.2499 PRESSURE: 497000 0 0 0 0 0 0 0 0 0 GPRESSURE: 497000 0 0 0 0 0 0 0 0 0 PRESSAVG: 497000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497000 0 0 0 0 0 0 0 0 0 TIMING: 497000 CPU: 10041.6, 0.0194309/step Wall: 10086, 0.0195478/step, 0.0271498 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 497000 3891.2713 6502.5018 5464.0098 1242.5992 -47.5198 -1281.5747 0.0000 36614.8729 7150.0350 59536.1955 297.3113 52386.1605 59603.1908 298.8381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 497000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 497000 WRITING COORDINATES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 497100 0 0 0 0 0 0 0 0 0 GPRESSURE: 497100 0 0 0 0 0 0 0 0 0 PRESSAVG: 497100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497100 0 0 0 0 0 0 0 0 0 ENERGY: 497100 3875.7173 6529.3070 5425.4880 1202.6393 -45.8876 -1278.0523 0.0000 36634.6657 7105.0232 59448.9007 295.4396 52343.8774 59509.1415 296.9322 PRESSURE: 497200 0 0 0 0 0 0 0 0 0 GPRESSURE: 497200 0 0 0 0 0 0 0 0 0 PRESSAVG: 497200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497200 0 0 0 0 0 0 0 0 0 ENERGY: 497200 3795.9041 6649.3220 5364.1130 1243.8969 -46.1048 -1319.2341 0.0000 36644.5844 7146.7275 59479.2091 297.1738 52332.4815 59543.9335 296.6274 PRESSURE: 497300 0 0 0 0 0 0 0 0 0 GPRESSURE: 497300 0 0 0 0 0 0 0 0 0 PRESSAVG: 497300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497300 0 0 0 0 0 0 0 0 0 ENERGY: 497300 3894.8078 6611.4549 5357.0625 1270.8033 -44.4726 -1378.2253 0.0000 36678.1135 7179.8732 59569.4172 298.5520 52389.5440 59635.2345 297.8433 PRESSURE: 497400 0 0 0 0 0 0 0 0 0 GPRESSURE: 497400 0 0 0 0 0 0 0 0 0 PRESSAVG: 497400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497400 0 0 0 0 0 0 0 0 0 ENERGY: 497400 3903.2326 6631.9622 5356.2600 1261.2065 -45.7680 -1253.0612 0.0000 36641.7993 7094.8129 59590.4444 295.0151 52495.6315 59649.1996 298.1847 PRESSURE: 497500 0 0 0 0 0 0 0 0 0 GPRESSURE: 497500 0 0 0 0 0 0 0 0 0 PRESSAVG: 497500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497500 0 0 0 0 0 0 0 0 0 ENERGY: 497500 3901.7585 6564.0085 5372.3786 1202.2122 -44.4651 -1359.9054 0.0000 36624.7838 7307.9956 59568.7666 303.8796 52260.7710 59633.5779 298.8630 PRESSURE: 497600 0 0 0 0 0 0 0 0 0 GPRESSURE: 497600 0 0 0 0 0 0 0 0 0 PRESSAVG: 497600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497600 0 0 0 0 0 0 0 0 0 ENERGY: 497600 3853.4342 6667.6728 5380.4599 1240.8388 -44.0939 -1331.3118 0.0000 36615.7827 7211.3706 59594.1533 299.8617 52382.7827 59663.8317 298.8973 PRESSURE: 497700 0 0 0 0 0 0 0 0 0 GPRESSURE: 497700 0 0 0 0 0 0 0 0 0 PRESSAVG: 497700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497700 0 0 0 0 0 0 0 0 0 ENERGY: 497700 3885.6834 6570.3641 5409.7898 1229.0834 -44.0504 -1249.2767 0.0000 36614.5140 7336.5654 59752.6730 305.0676 52416.1076 59811.7886 302.1350 PRESSURE: 497800 0 0 0 0 0 0 0 0 0 GPRESSURE: 497800 0 0 0 0 0 0 0 0 0 PRESSAVG: 497800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497800 0 0 0 0 0 0 0 0 0 ENERGY: 497800 3920.5327 6608.9648 5421.2327 1283.0460 -43.7851 -1358.5598 0.0000 36628.5053 7250.5388 59710.4755 301.4904 52459.9366 59774.6029 301.4522 PRESSURE: 497900 0 0 0 0 0 0 0 0 0 GPRESSURE: 497900 0 0 0 0 0 0 0 0 0 PRESSAVG: 497900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497900 0 0 0 0 0 0 0 0 0 ENERGY: 497900 3940.9617 6633.6270 5441.5864 1209.9944 -43.2394 -1354.9806 0.0000 36627.2024 7294.2437 59749.3957 303.3078 52455.1520 59818.2630 301.4908 PRESSURE: 498000 0 0 0 0 0 0 0 0 0 GPRESSURE: 498000 0 0 0 0 0 0 0 0 0 PRESSAVG: 498000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498000 0 0 0 0 0 0 0 0 0 TIMING: 498000 CPU: 10061.1, 0.0194197/step Wall: 10105.5, 0.0194956/step, 0.0216617 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 498000 3870.8866 6640.4864 5451.0670 1252.9969 -41.8729 -1336.7654 0.0000 36630.8596 7344.9995 59812.6578 305.4183 52467.6583 59878.5565 302.5950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 498000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 498000 WRITING COORDINATES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 498100 0 0 0 0 0 0 0 0 0 GPRESSURE: 498100 0 0 0 0 0 0 0 0 0 PRESSAVG: 498100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498100 0 0 0 0 0 0 0 0 0 ENERGY: 498100 3941.5309 6671.0256 5435.5393 1236.3944 -42.8886 -1283.3152 0.0000 36614.0388 7238.7836 59811.1089 301.0016 52572.3253 59876.1090 304.1894 PRESSURE: 498200 0 0 0 0 0 0 0 0 0 GPRESSURE: 498200 0 0 0 0 0 0 0 0 0 PRESSAVG: 498200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498200 0 0 0 0 0 0 0 0 0 ENERGY: 498200 3960.8873 6689.6404 5399.0534 1234.8425 -44.6245 -1346.7024 0.0000 36618.6367 7288.9203 59800.6538 303.0864 52511.7335 59864.7920 303.2182 PRESSURE: 498300 0 0 0 0 0 0 0 0 0 GPRESSURE: 498300 0 0 0 0 0 0 0 0 0 PRESSAVG: 498300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498300 0 0 0 0 0 0 0 0 0 ENERGY: 498300 3924.8527 6669.2890 5439.6546 1249.7317 -45.4658 -1390.8494 0.0000 36645.9064 7248.2809 59741.4001 301.3965 52493.1192 59804.6977 302.7051 PRESSURE: 498400 0 0 0 0 0 0 0 0 0 GPRESSURE: 498400 0 0 0 0 0 0 0 0 0 PRESSAVG: 498400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498400 0 0 0 0 0 0 0 0 0 ENERGY: 498400 3972.8365 6554.1451 5434.4506 1259.3238 -45.1279 -1356.8465 0.0000 36649.2244 7162.1467 59630.1528 297.8149 52468.0060 59692.7498 301.2365 PRESSURE: 498500 0 0 0 0 0 0 0 0 0 GPRESSURE: 498500 0 0 0 0 0 0 0 0 0 PRESSAVG: 498500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498500 0 0 0 0 0 0 0 0 0 ENERGY: 498500 3905.1997 6611.8379 5416.0726 1249.3479 -45.4609 -1361.6680 0.0000 36630.9059 7163.4957 59569.7308 297.8710 52406.2351 59632.4265 300.0200 PRESSURE: 498600 0 0 0 0 0 0 0 0 0 GPRESSURE: 498600 0 0 0 0 0 0 0 0 0 PRESSAVG: 498600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498600 0 0 0 0 0 0 0 0 0 ENERGY: 498600 3859.2892 6639.4159 5431.0170 1215.6600 -45.8123 -1329.1055 0.0000 36630.8359 7225.8731 59627.1733 300.4648 52401.3002 59692.5796 300.0500 PRESSURE: 498700 0 0 0 0 0 0 0 0 0 GPRESSURE: 498700 0 0 0 0 0 0 0 0 0 PRESSAVG: 498700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498700 0 0 0 0 0 0 0 0 0 ENERGY: 498700 3814.2308 6631.4752 5441.1881 1221.4488 -44.3359 -1332.7168 0.0000 36639.6678 7180.0700 59551.0280 298.5602 52370.9580 59614.4162 298.4759 PRESSURE: 498800 0 0 0 0 0 0 0 0 0 GPRESSURE: 498800 0 0 0 0 0 0 0 0 0 PRESSAVG: 498800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498800 0 0 0 0 0 0 0 0 0 ENERGY: 498800 3851.5245 6597.8214 5441.0094 1198.9465 -43.8581 -1384.8244 0.0000 36657.1836 7198.3251 59516.1279 299.3193 52317.8028 59580.6893 297.7547 PRESSURE: 498900 0 0 0 0 0 0 0 0 0 GPRESSURE: 498900 0 0 0 0 0 0 0 0 0 PRESSAVG: 498900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498900 0 0 0 0 0 0 0 0 0 ENERGY: 498900 3822.8770 6548.8310 5367.9337 1245.7348 -43.9649 -1286.4394 0.0000 36620.7435 7245.2917 59521.0074 301.2722 52275.7157 59585.1451 298.3979 PRESSURE: 499000 0 0 0 0 0 0 0 0 0 GPRESSURE: 499000 0 0 0 0 0 0 0 0 0 PRESSAVG: 499000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499000 0 0 0 0 0 0 0 0 0 TIMING: 499000 CPU: 10080.5, 0.0193987/step Wall: 10125, 0.0194697/step, 0.0162248 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 499000 3804.6502 6632.7096 5396.8140 1236.1005 -44.7032 -1293.0673 0.0000 36635.5611 7104.7679 59472.8329 295.4290 52368.0649 59530.7876 297.4492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 499000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 499000 WRITING COORDINATES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 499100 0 0 0 0 0 0 0 0 0 GPRESSURE: 499100 0 0 0 0 0 0 0 0 0 PRESSAVG: 499100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499100 0 0 0 0 0 0 0 0 0 ENERGY: 499100 3902.9569 6524.2340 5421.9919 1249.1487 -45.2309 -1354.2966 0.0000 36638.7400 7056.0539 59393.5981 293.4034 52337.5442 59459.0645 295.7714 PRESSURE: 499200 0 0 0 0 0 0 0 0 0 GPRESSURE: 499200 0 0 0 0 0 0 0 0 0 PRESSAVG: 499200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499200 0 0 0 0 0 0 0 0 0 ENERGY: 499200 3889.0530 6542.3067 5388.3831 1247.2344 -45.8515 -1338.6776 0.0000 36621.2234 7144.3553 59448.0269 297.0751 52303.6716 59507.6622 295.7619 PRESSURE: 499300 0 0 0 0 0 0 0 0 0 GPRESSURE: 499300 0 0 0 0 0 0 0 0 0 PRESSAVG: 499300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499300 0 0 0 0 0 0 0 0 0 ENERGY: 499300 3889.1034 6539.5774 5381.1280 1253.1254 -42.4405 -1348.9537 0.0000 36637.7902 7075.5943 59384.9245 294.2159 52309.3302 59449.7184 296.1047 PRESSURE: 499400 0 0 0 0 0 0 0 0 0 GPRESSURE: 499400 0 0 0 0 0 0 0 0 0 PRESSAVG: 499400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499400 0 0 0 0 0 0 0 0 0 ENERGY: 499400 3948.4157 6580.7513 5351.0462 1231.3107 -40.8651 -1364.8595 0.0000 36632.9378 7114.2202 59452.9572 295.8220 52338.7371 59514.4796 295.9360 PRESSURE: 499500 0 0 0 0 0 0 0 0 0 GPRESSURE: 499500 0 0 0 0 0 0 0 0 0 PRESSAVG: 499500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499500 0 0 0 0 0 0 0 0 0 ENERGY: 499500 3923.6934 6519.4652 5444.8021 1235.6191 -44.4331 -1316.4129 0.0000 36655.1107 7024.5656 59442.4100 292.0941 52417.8444 59505.7603 296.0212 PRESSURE: 499600 0 0 0 0 0 0 0 0 0 GPRESSURE: 499600 0 0 0 0 0 0 0 0 0 PRESSAVG: 499600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499600 0 0 0 0 0 0 0 0 0 ENERGY: 499600 3870.7419 6613.2700 5381.6758 1193.1679 -44.4787 -1381.1217 0.0000 36652.2538 7246.9159 59532.4250 301.3398 52285.5091 59599.6842 297.2077 PRESSURE: 499700 0 0 0 0 0 0 0 0 0 GPRESSURE: 499700 0 0 0 0 0 0 0 0 0 PRESSAVG: 499700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499700 0 0 0 0 0 0 0 0 0 ENERGY: 499700 3842.0177 6622.9675 5490.6225 1193.8276 -43.8362 -1327.6897 0.0000 36652.0485 7113.0758 59543.0338 295.7745 52429.9580 59604.8738 298.0565 PRESSURE: 499800 0 0 0 0 0 0 0 0 0 GPRESSURE: 499800 0 0 0 0 0 0 0 0 0 PRESSAVG: 499800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499800 0 0 0 0 0 0 0 0 0 ENERGY: 499800 3940.4861 6567.8528 5427.3100 1227.7103 -45.2625 -1348.0854 0.0000 36642.6407 7213.6418 59626.2938 299.9562 52412.6520 59687.2402 299.2839 PRESSURE: 499900 0 0 0 0 0 0 0 0 0 GPRESSURE: 499900 0 0 0 0 0 0 0 0 0 PRESSAVG: 499900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499900 0 0 0 0 0 0 0 0 0 ENERGY: 499900 3820.8129 6736.6367 5427.4646 1199.7767 -43.0170 -1345.4057 0.0000 36657.3773 7153.8975 59607.5430 297.4719 52453.6455 59677.5763 300.7615 PRESSURE: 500000 0 0 0 0 0 0 0 0 0 GPRESSURE: 500000 0 0 0 0 0 0 0 0 0 PRESSAVG: 500000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500000 0 0 0 0 0 0 0 0 0 TIMING: 500000 CPU: 10099.9, 0.0194009/step Wall: 10144.5, 0.0194951/step, 0.0108306 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500000 3911.0907 6544.1294 5442.7688 1190.1986 -44.4280 -1311.1208 0.0000 36642.3386 7265.7732 59640.7504 302.1239 52374.9773 59706.8299 299.4161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 500100 0 0 0 0 0 0 0 0 0 GPRESSURE: 500100 0 0 0 0 0 0 0 0 0 PRESSAVG: 500100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500100 0 0 0 0 0 0 0 0 0 ENERGY: 500100 3987.9832 6613.5601 5379.9777 1205.1232 -45.8859 -1401.4677 0.0000 36644.4560 7222.9610 59606.7076 300.3437 52383.7466 59666.9525 299.2543 PRESSURE: 500200 0 0 0 0 0 0 0 0 0 GPRESSURE: 500200 0 0 0 0 0 0 0 0 0 PRESSAVG: 500200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500200 0 0 0 0 0 0 0 0 0 ENERGY: 500200 3881.7825 6618.9219 5432.3495 1210.9354 -45.7202 -1346.9742 0.0000 36646.1116 7269.3189 59666.7253 302.2713 52397.4064 59730.1202 300.6953 LDB: ============= START OF LOAD BALANCING ============== 10150.5 LDB: ============== END OF LOAD BALANCING =============== 10150.5 LDB: =============== DONE WITH MIGRATION ================ 10150.5 PRESSURE: 500300 0 0 0 0 0 0 0 0 0 GPRESSURE: 500300 0 0 0 0 0 0 0 0 0 PRESSAVG: 500300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500300 0 0 0 0 0 0 0 0 0 ENERGY: 500300 3828.4032 6664.8760 5440.9038 1222.9469 -42.4165 -1328.7022 0.0000 36639.7302 7207.7427 59633.4841 299.7109 52425.7414 59695.1436 300.7452 LDB: ============= START OF LOAD BALANCING ============== 10152.4 LDB: ============== END OF LOAD BALANCING =============== 10152.4 LDB: =============== DONE WITH MIGRATION ================ 10152.4 PRESSURE: 500400 0 0 0 0 0 0 0 0 0 GPRESSURE: 500400 0 0 0 0 0 0 0 0 0 PRESSAVG: 500400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500400 0 0 0 0 0 0 0 0 0 ENERGY: 500400 3860.2108 6656.8907 5516.1890 1237.6784 -43.2242 -1301.5037 0.0000 36613.6393 7154.1956 59694.0759 297.4843 52539.8803 59758.9849 300.0487 PRESSURE: 500500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500500 0 0 0 0 0 0 0 0 0 ENERGY: 500500 3999.3674 6575.7781 5439.5424 1228.8021 -43.0713 -1329.1640 0.0000 36615.0230 7172.6590 59658.9367 298.2520 52486.2777 59722.1481 301.5470 PRESSURE: 500600 0 0 0 0 0 0 0 0 0 GPRESSURE: 500600 0 0 0 0 0 0 0 0 0 PRESSAVG: 500600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500600 0 0 0 0 0 0 0 0 0 ENERGY: 500600 3851.1030 6610.6791 5456.9264 1248.1424 -43.3175 -1354.8983 0.0000 36615.9057 7201.7863 59586.3271 299.4632 52384.5408 59653.4832 299.5568 PRESSURE: 500700 0 0 0 0 0 0 0 0 0 GPRESSURE: 500700 0 0 0 0 0 0 0 0 0 PRESSAVG: 500700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500700 0 0 0 0 0 0 0 0 0 ENERGY: 500700 3824.1240 6595.7474 5451.6099 1233.5920 -42.8767 -1299.8880 0.0000 36595.9567 7171.9026 59530.1679 298.2206 52358.2653 59595.6271 299.1395 PRESSURE: 500800 0 0 0 0 0 0 0 0 0 GPRESSURE: 500800 0 0 0 0 0 0 0 0 0 PRESSAVG: 500800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500800 0 0 0 0 0 0 0 0 0 ENERGY: 500800 3894.6163 6606.8337 5488.4864 1243.4664 -45.0714 -1276.3935 0.0000 36602.1416 7130.2041 59644.2836 296.4867 52514.0794 59701.9046 298.9976 PRESSURE: 500900 0 0 0 0 0 0 0 0 0 GPRESSURE: 500900 0 0 0 0 0 0 0 0 0 PRESSAVG: 500900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500900 0 0 0 0 0 0 0 0 0 ENERGY: 500900 3930.9497 6585.5113 5427.9916 1208.9394 -44.5485 -1363.0887 0.0000 36619.5368 7159.7864 59525.0781 297.7168 52365.2917 59587.8529 299.9051 PRESSURE: 501000 0 0 0 0 0 0 0 0 0 GPRESSURE: 501000 0 0 0 0 0 0 0 0 0 PRESSAVG: 501000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501000 0 0 0 0 0 0 0 0 0 TIMING: 501000 CPU: 10119.3, 0.0194402/step Wall: 10164, 0.0195396/step, 0.00542767 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 501000 3878.2152 6461.3198 5448.0656 1243.8420 -43.5447 -1278.5037 0.0000 36625.5378 7308.2327 59643.1647 303.8894 52334.9320 59707.5247 299.5082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 501000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 501000 WRITING COORDINATES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501100 0 0 0 0 0 0 0 0 0 GPRESSURE: 501100 0 0 0 0 0 0 0 0 0 PRESSAVG: 501100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501100 0 0 0 0 0 0 0 0 0 ENERGY: 501100 3987.8772 6556.9134 5421.4311 1266.1761 -44.0863 -1310.5496 0.0000 36605.0757 7176.3163 59659.1540 298.4041 52482.8377 59722.8207 299.9443 PRESSURE: 501200 0 0 0 0 0 0 0 0 0 GPRESSURE: 501200 0 0 0 0 0 0 0 0 0 PRESSAVG: 501200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501200 0 0 0 0 0 0 0 0 0 ENERGY: 501200 3830.7380 6544.8124 5425.0564 1224.1595 -43.6532 -1254.9529 0.0000 36607.9680 7218.1100 59552.2382 300.1420 52334.1282 59617.7211 300.0825 PRESSURE: 501300 0 0 0 0 0 0 0 0 0 GPRESSURE: 501300 0 0 0 0 0 0 0 0 0 PRESSAVG: 501300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501300 0 0 0 0 0 0 0 0 0 ENERGY: 501300 3913.4967 6578.4490 5440.5354 1214.5752 -44.6910 -1349.1988 0.0000 36621.4686 7076.4640 59451.0991 294.2521 52374.6351 59508.5730 298.0759 PRESSURE: 501400 0 0 0 0 0 0 0 0 0 GPRESSURE: 501400 0 0 0 0 0 0 0 0 0 PRESSAVG: 501400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501400 0 0 0 0 0 0 0 0 0 ENERGY: 501400 3834.6552 6646.0634 5391.9956 1220.2256 -43.9272 -1333.9693 0.0000 36622.2990 7169.4832 59506.8255 298.1200 52337.3423 59562.8355 298.0258 PRESSURE: 501500 0 0 0 0 0 0 0 0 0 GPRESSURE: 501500 0 0 0 0 0 0 0 0 0 PRESSAVG: 501500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501500 0 0 0 0 0 0 0 0 0 ENERGY: 501500 3815.0501 6620.3300 5403.8079 1167.6728 -44.0968 -1326.3092 0.0000 36632.4449 7110.9565 59379.8562 295.6863 52268.8996 59444.3142 296.1757 PRESSURE: 501600 0 0 0 0 0 0 0 0 0 GPRESSURE: 501600 0 0 0 0 0 0 0 0 0 PRESSAVG: 501600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501600 0 0 0 0 0 0 0 0 0 ENERGY: 501600 3854.7935 6555.1420 5413.3457 1265.2078 -42.5896 -1363.5543 0.0000 36638.3257 7069.6669 59390.3378 293.9694 52320.6709 59452.5492 294.8906 PRESSURE: 501700 0 0 0 0 0 0 0 0 0 GPRESSURE: 501700 0 0 0 0 0 0 0 0 0 PRESSAVG: 501700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501700 0 0 0 0 0 0 0 0 0 ENERGY: 501700 3952.1242 6502.0996 5389.6588 1240.7504 -41.3276 -1336.9323 0.0000 36651.2053 7017.2735 59374.8520 291.7908 52357.5785 59432.3478 294.8035 PRESSURE: 501800 0 0 0 0 0 0 0 0 0 GPRESSURE: 501800 0 0 0 0 0 0 0 0 0 PRESSAVG: 501800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501800 0 0 0 0 0 0 0 0 0 ENERGY: 501800 3914.9810 6517.5684 5416.7433 1236.9211 -42.8703 -1358.5030 0.0000 36682.8098 7103.4639 59471.1143 295.3748 52367.6505 59530.0001 295.5442 PRESSURE: 501900 0 0 0 0 0 0 0 0 0 GPRESSURE: 501900 0 0 0 0 0 0 0 0 0 PRESSAVG: 501900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501900 0 0 0 0 0 0 0 0 0 ENERGY: 501900 3825.1123 6594.0632 5431.8873 1211.5853 -44.9985 -1356.5305 0.0000 36665.2308 7082.4613 59408.8112 294.5015 52326.3499 59474.3675 296.0100 PRESSURE: 502000 0 0 0 0 0 0 0 0 0 GPRESSURE: 502000 0 0 0 0 0 0 0 0 0 PRESSAVG: 502000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 502000 0 0 0 0 0 0 0 0 0 TIMING: 502000 CPU: 10138.7, 0.0194332/step Wall: 10183.5, 0.0195134/step, 0 hours remaining, 95.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 502000 3907.8181 6508.7380 5443.6506 1215.0466 -42.7343 -1346.8410 0.0000 36638.3480 7127.3800 59451.4061 296.3693 52324.0261 59513.9106 295.6860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 502000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 502000 WRITING COORDINATES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 502000 WRITING COORDINATES TO OUTPUT FILE AT STEP 502000 CLOSING COORDINATE DCD FILE adk-step1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 502000 ==================================================== WallClock: 10183.745117 CPUTime: 10138.913086 Memory: 95.714844 MB [Partition 0][Node 0] End of program