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 0.00232594 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/domain-step1_new.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 domain-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 domain-step1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME domain-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/domain_seg-grid.dx Info: Scale 1 1 1 Info: File /scratch/xiaogenz/job_7094352/domain_seg_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: TMD ACTIVE BETWEEN STEPS 2001 and 200000 Info: TMD K 500 Info: TMD FILE /scratch/xiaogenz/job_7094352/domain.pdb Info: TMD OUTPUT FREQUENCY 1000 Info: TMD TARGET RMSD AT FIRST STEP -1 Info: TMD TARGET RMSD AT FINAL STEP 0 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 1637030219 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_7094352/domain_seg_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_7094352/domain_seg_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: 0.106506 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/domain_seg-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/domain_seg-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094352/domain_seg-extrabonds-chaira.txt Info: READ 186 EXTRA BONDS Info: READ 186 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 1130 EXTRA DIHEDRALS Info: READ 1124 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_7094352/domain_seg_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00853994 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 8084 ATOMS Info: 8306 BONDS Info: 14969 ANGLES Info: 22586 DIHEDRALS Info: 2511 IMPROPERS Info: 519 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 24252 DEGREES OF FREEDOM Info: 3957 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 3957 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 56574.7 amu Info: TOTAL CHARGE = -1.99999 e Info: ***************************** Info: Info: Entering startup at 0.159276 s, 66.2812 MB of memory in use Info: Startup phase 0 took 4.9232e-05 s, 66.2812 MB of memory in use Info: ADDED 44212 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00555401 s, 68.6797 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 0.000200216 s, 68.6797 MB of memory in use Info: Startup phase 3 took 1.4026e-05 s, 68.6797 MB of memory in use Info: Startup phase 4 took 1.3165e-05 s, 68.6797 MB of memory in use Info: Startup phase 5 took 1.1101e-05 s, 68.6797 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 230.629 172.107 182.676 289.986 237.255 255.906 Info: ADJUSTED ATOMS MINMAX IS 244.905 185.528 192.006 278.803 228.57 238.516 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 -0.0687233 0.014411 -0.123646 Info: LARGEST PATCH (19) HAS 609 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 0.00396392 s, 70.1914 MB of memory in use Info: Startup phase 7 took 2.0649e-05 s, 70.1914 MB of memory in use Info: Startup phase 8 took 1.1491e-05 s, 70.1914 MB of memory in use Info: Startup phase 9 took 1.1472e-05 s, 70.1914 MB of memory in use Info: Startup phase 10 took 1.097e-05 s, 70.1914 MB of memory in use Info: Startup phase 11 took 1.1873e-05 s, 70.1914 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 3.4454e-05 s, 70.1914 MB of memory in use Info: CREATING 668 COMPUTE OBJECTS Info: TMD domain 1 has 126 atoms 126 fitted 126 biased Info: TMD domain 2 has 137 atoms 137 fitted 137 biased Info: TMD domain 3 has 258 atoms 258 fitted 258 biased Info: 521 TMD ATOMS Info: Startup phase 13 took 0.00999411 s, 71.9805 MB of memory in use Info: Startup phase 14 took 3.8593e-05 s, 71.9805 MB of memory in use Info: Startup phase 15 took 8.6893e-05 s, 78.2266 MB of memory in use Info: Finished startup at 0.179303 s, 78.2266 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 27113.0769 27888.9906 5971.8474 257.9671 -57.1097 99999999999.9999 0.0000 37167.3454 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 3117 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 31288.3025 29365.8860 7954.3742 533.3199 -61.4217 99999999999.9999 0.0000 37172.7017 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2807 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 42563.5289 33041.7574 13013.0726 1310.3377 -64.2538 99999999999.9999 0.0000 37178.6668 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2414 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 58514.1044 37600.5440 20030.4989 2494.6760 -65.9669 99999999999.9999 0.0000 37186.8645 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2093 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 77445.9948 42384.4636 27378.7911 3728.8806 -66.2508 99999999999.9999 0.0000 37198.9049 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 1851 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 99401.8016 47025.9881 34752.8099 5118.7841 -66.3047 15920372477.1612 0.0000 37212.5991 0.0000 15920595922.8393 0.0000 15920595922.8393 15920595922.8393 0.0000 MINIMIZER SLOWLY MOVING 1645 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 121736.9194 51568.8331 41469.3016 7023.7281 -66.4591 1573879820.0476 0.0000 37223.0905 0.0000 1574138775.4612 0.0000 1574138775.4612 1574138775.4612 0.0000 MINIMIZER SLOWLY MOVING 1451 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 144022.9220 55810.5127 42923.5297 7929.2911 -67.4935 173071086.9230 0.0000 37234.4956 0.0000 173358940.1806 0.0000 173358940.1806 173358940.1806 0.0000 MINIMIZER SLOWLY MOVING 1247 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 162958.1171 59539.2980 43362.0514 8120.1276 -67.0390 231530152.9122 0.0000 37240.5008 0.0000 231841305.9681 0.0000 231841305.9681 231841305.9681 0.0000 MINIMIZER SLOWLY MOVING 1094 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 179282.3685 62483.7652 43997.2933 8334.0178 -67.8801 95053291683.3421 0.0000 37244.9952 0.0000 95053622957.9020 0.0000 95053622957.9020 95053622957.9020 0.0000 MINIMIZER SLOWLY MOVING 935 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 192826.4723 64824.9351 43175.5874 7880.0708 -67.9817 16097315350.9541 0.0000 37248.7999 0.0000 16097661238.8378 0.0000 16097661238.8378 16097661238.8378 0.0000 MINIMIZER SLOWLY MOVING 798 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 204284.6505 67075.0591 41432.2299 7624.0275 -68.3713 99999999999.9999 0.0000 37249.4286 0.0000 99999999999.9999 0.0000 99999999999.9999 99999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 650 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 212994.0136 68473.7431 41293.9453 7679.0587 -67.9612 226612122.6688 0.0000 37252.6306 0.0000 226979748.0990 0.0000 226979748.0990 226979748.0990 0.0000 MINIMIZER SLOWLY MOVING 571 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 220178.5894 69810.7669 39222.5094 7694.9474 -68.1039 8819090919.8433 0.0000 37253.0395 0.0000 8819465011.5921 0.0000 8819465011.5921 8819465011.5921 0.0000 MINIMIZER SLOWLY MOVING 482 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 225690.8848 70752.6178 39901.8146 7462.6922 -68.2185 23846032.5172 0.0000 37254.7916 0.0000 24227027.0996 0.0000 24227027.0996 24227027.0996 0.0000 MINIMIZER SLOWLY MOVING 360 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 229673.1511 71431.8524 38832.6187 7593.6463 -68.5130 10842992.2502 0.0000 37254.7603 0.0000 11227709.7660 0.0000 11227709.7660 11227709.7660 0.0000 MINIMIZER SLOWLY MOVING 265 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 232136.7533 71966.3741 38214.0109 7575.9657 -68.6896 1053315.8008 0.0000 37257.3318 0.0000 1440397.5470 0.0000 1440397.5470 1440397.5470 0.0000 MINIMIZER SLOWLY MOVING 203 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 234381.5962 72276.7354 37457.6091 7416.5830 -68.5650 801072.4841 0.0000 37258.3867 0.0000 1189794.8297 0.0000 1189794.8297 1189794.8297 0.0000 MINIMIZER SLOWLY MOVING 164 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 236103.8850 72484.4974 35646.2893 7459.3112 -68.5044 718743.7719 0.0000 37259.6645 0.0000 1107628.9148 0.0000 1107628.9148 1107628.9148 0.0000 MINIMIZER SLOWLY MOVING 124 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 237279.4448 72789.6684 34868.4953 7486.4863 -68.5735 693252.9198 0.0000 37259.9639 0.0000 1082868.4049 0.0000 1082868.4049 1082868.4049 0.0000 LDB: ============= START OF LOAD BALANCING ============== 1.17198 LDB: ============== END OF LOAD BALANCING =============== 1.17202 LDB: =============== DONE WITH MIGRATION ================ 1.17207 MINIMIZER SLOWLY MOVING 82 ATOMS WITH BAD CONTACTS DOWNHILL 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 237182.7829 72778.1724 35158.4428 7281.7854 -68.2950 683333.4192 0.0000 37259.7726 0.0000 1072926.0803 0.0000 1072926.0803 1072926.0803 0.0000 MINIMIZER SLOWLY MOVING 55 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 237505.2801 72680.7898 34057.0458 7245.0383 -68.3534 678870.2142 0.0000 37259.6463 0.0000 1067549.6612 0.0000 1067549.6612 1067549.6612 0.0000 MINIMIZER SLOWLY MOVING 41 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 237274.9989 72831.8201 34363.3835 7197.9085 -68.5331 675471.1541 0.0000 37259.6844 0.0000 1064330.4164 0.0000 1064330.4164 1064330.4164 0.0000 MINIMIZER SLOWLY MOVING 37 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 237515.0832 72686.7730 33999.3617 7205.9449 -68.5516 673119.1904 0.0000 37260.1300 0.0000 1061717.9316 0.0000 1061717.9316 1061717.9316 0.0000 MINIMIZER SLOWLY MOVING 22 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 237307.4611 72820.8237 33847.7274 7185.5921 -68.5009 671689.7616 0.0000 37259.8145 0.0000 1060042.6795 0.0000 1060042.6795 1060042.6795 0.0000 MINIMIZER SLOWLY MOVING 16 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 237022.7936 72655.6859 33741.6037 7179.1505 -68.5209 671955.2607 0.0000 37259.6681 0.0000 1059745.6416 0.0000 1059745.6416 1059745.6416 0.0000 MINIMIZER SLOWLY MOVING 13 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 237180.4249 72748.4624 33923.7652 7161.0858 -68.5237 670372.6164 0.0000 37259.6698 0.0000 1058577.5008 0.0000 1058577.5008 1058577.5008 0.0000 MINIMIZER SLOWLY MOVING 11 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 237106.4951 72658.7520 33672.1199 7159.0924 -68.5143 670346.9834 0.0000 37259.6338 0.0000 1058134.5623 0.0000 1058134.5623 1058134.5623 0.0000 MINIMIZER SLOWLY MOVING 11 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 237291.7856 72758.0830 33886.9873 7167.3728 -68.5750 668840.2453 0.0000 37259.7591 0.0000 1057135.6583 0.0000 1057135.6583 1057135.6583 0.0000 MINIMIZER SLOWLY MOVING 8 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 237159.9038 72652.6345 33785.2375 7161.8122 -68.5638 669341.3739 0.0000 37259.7644 0.0000 1057292.1625 0.0000 1057292.1625 1057292.1625 0.0000 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL 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 237273.1853 72755.9497 33618.7006 7165.1974 -68.6071 668709.5017 0.0000 37259.8827 0.0000 1056713.8102 0.0000 1056713.8102 1056713.8102 0.0000 MINIMIZER SLOWLY MOVING 5 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 237144.6052 72758.5915 33423.2517 7165.9791 -68.5626 668668.9638 0.0000 37259.8496 0.0000 1056352.6782 0.0000 1056352.6782 1056352.6782 0.0000 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 237135.1408 72709.6439 33814.3977 7165.8914 -68.6437 668561.0072 0.0000 37259.8968 0.0000 1056577.3342 0.0000 1056577.3342 1056577.3342 0.0000 MINIMIZER SLOWLY MOVING 5 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 237182.3590 72796.0724 33803.1074 7187.6775 -68.5770 668446.8023 0.0000 37259.8918 0.0000 1056607.3335 0.0000 1056607.3335 1056607.3335 0.0000 MINIMIZER SLOWLY MOVING 5 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 237153.2364 72727.9130 33760.0264 7171.9100 -68.6419 668722.0416 0.0000 37259.9146 0.0000 1056726.3999 0.0000 1056726.3999 1056726.3999 0.0000 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 237180.3996 72783.9293 33542.1267 7179.9389 -68.6281 668268.2950 0.0000 37259.8025 0.0000 1056145.8640 0.0000 1056145.8640 1056145.8640 0.0000 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 237144.2265 72730.1875 33739.6747 7165.0348 -68.6376 668602.3091 0.0000 37259.8388 0.0000 1056572.6339 0.0000 1056572.6339 1056572.6339 0.0000 MINIMIZER SLOWLY MOVING 5 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 237205.0074 72781.4750 33565.5590 7177.6500 -68.6419 668131.0324 0.0000 37259.9027 0.0000 1056051.9844 0.0000 1056051.9844 1056051.9844 0.0000 MINIMIZER SLOWLY MOVING 4 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 237289.2434 72756.1178 33594.6446 7168.9898 -68.6425 668075.9245 0.0000 37259.8892 0.0000 1056076.1667 0.0000 1056076.1667 1056076.1667 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 237310.8738 72818.2793 33565.1576 7183.2351 -68.6522 667616.3000 0.0000 37259.9064 0.0000 1055685.1000 0.0000 1055685.1000 1055685.1000 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL 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 237283.6583 72758.5170 33584.3724 7168.5774 -68.6428 668095.4727 0.0000 37259.9062 0.0000 1056081.8611 0.0000 1056081.8611 1056081.8611 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 237264.2125 72816.9995 33577.3998 7184.5729 -68.6601 667546.6311 0.0000 37259.7762 0.0000 1055580.9318 0.0000 1055580.9318 1055580.9318 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 237355.3952 72758.5887 33587.5672 7167.3566 -68.6568 667762.9771 0.0000 37259.7878 0.0000 1055823.0159 0.0000 1055823.0159 1055823.0159 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 237382.3050 72820.0131 33586.9539 7182.5195 -68.6693 667323.4886 0.0000 37259.8108 0.0000 1055486.4216 0.0000 1055486.4216 1055486.4216 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 237360.7229 72761.6613 33589.3497 7168.4319 -68.6583 667763.7860 0.0000 37259.8134 0.0000 1055835.1069 0.0000 1055835.1069 1055835.1069 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 237478.2100 72832.9994 33636.8919 7181.9647 -68.7069 667365.7229 0.0000 37259.8121 0.0000 1055686.8942 0.0000 1055686.8942 1055686.8942 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 237373.9481 72764.7297 33581.2805 7168.6005 -68.6573 667760.2894 0.0000 37259.8319 0.0000 1055840.0228 0.0000 1055840.0228 1055840.0228 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 237483.2270 72834.1938 33639.2050 7182.2009 -68.7079 667357.2447 0.0000 37259.8252 0.0000 1055687.1889 0.0000 1055687.1889 1055687.1889 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 237376.7194 72766.7199 33574.4031 7168.5521 -68.6576 667767.6226 0.0000 37259.8441 0.0000 1055845.2036 0.0000 1055845.2036 1055845.2036 0.0000 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 237484.3024 72835.0566 33641.0863 7182.4006 -68.7093 667354.8414 0.0000 37259.8353 0.0000 1055688.8132 0.0000 1055688.8132 1055688.8132 0.0000 MINIMIZER GIVING UP ON 3 ATOMS WITH BAD CONTACTS MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.23907e+09 TO 6.23907e+06 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 238941.5399 73080.6349 27743.5375 6323.0379 -68.9029 501614.4854 0.0000 37269.7653 0.0000 884904.0980 0.0000 884904.0980 884904.0980 0.0000 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 242742.3690 74756.1539 33109.5380 6744.6115 -69.1167 428659.4595 0.0000 37280.1735 0.0000 823223.1887 0.0000 823223.1887 823223.1887 0.0000 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 248744.1140 77960.1051 45935.3966 8414.6504 -69.3325 435493.8044 0.0000 37291.0686 0.0000 853769.8066 0.0000 853769.8066 853769.8066 0.0000 LINE MINIMIZER BRACKET: DX 4.14257e-05 4.14257e-05 DU -61680.9 30546.6 DUDX -2.60025e+09 -3.76373e+08 2.22907e+09 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 243604.9704 75187.4820 35311.8212 7192.2496 -69.1538 423388.1873 0.0000 37281.9803 0.0000 821897.5371 0.0000 821897.5371 821897.5371 0.0000 LINE MINIMIZER BRACKET: DX 6.99953e-06 3.44262e-05 DU -1325.65 31872.3 DUDX -3.76373e+08 -3.19354e+07 2.22907e+09 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 244052.0864 75415.4646 36391.1202 7381.9165 -69.1720 421571.8203 0.0000 37282.8741 0.0000 822026.1101 0.0000 822026.1101 822026.1101 0.0000 LINE MINIMIZER BRACKET: DX 6.99953e-06 3.44262e-06 DU -1325.65 128.573 DUDX -3.76373e+08 -3.19354e+07 1.08363e+08 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 243706.6852 75239.0819 35563.5636 7239.3988 -69.1580 422922.9561 0.0000 37282.1860 0.0000 821884.7138 0.0000 821884.7138 821884.7138 0.0000 LINE MINIMIZER BRACKET: DX 7.93425e-07 2.6492e-06 DU -12.8233 141.396 DUDX -3.19354e+07 -376085 1.08363e+08 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.71207e+10 TO 1.71207e+07 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 243399.3731 75100.9161 32245.2493 6574.7540 -69.2260 414388.4166 0.0000 37282.3990 0.0000 808921.8823 0.0000 808921.8823 808921.8823 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 243104.7682 74970.8512 30656.1012 6469.7612 -69.2888 408462.7139 0.0000 37282.6142 0.0000 800877.5211 0.0000 800877.5211 800877.5211 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.94353e+09 TO 3.94353e+06 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 240985.7460 74442.3936 24764.3188 6081.5664 -69.6171 384400.2876 0.0000 37284.2423 0.0000 767888.9377 0.0000 767888.9377 767888.9377 0.0000 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 238865.2109 73997.1335 22653.8838 5924.5505 -69.9341 371839.8421 0.0000 37285.9031 0.0000 750496.5899 0.0000 750496.5899 750496.5899 0.0000 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 236779.6064 73636.6192 23237.1016 5944.5446 -70.2414 367650.5344 0.0000 37287.5964 0.0000 744465.7613 0.0000 744465.7613 744465.7613 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 234761.4875 73362.2908 25617.3427 6079.9575 -70.5404 371973.2455 0.0000 37289.3194 0.0000 749013.1030 0.0000 749013.1030 749013.1030 0.0000 LINE MINIMIZER BRACKET: DX 1.13e-05 1.13e-05 DU -6030.83 4547.34 DUDX -1.01508e+09 -6.2952e+07 8.92526e+08 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 236574.2575 73605.0893 23420.6353 5954.0412 -70.2716 367674.8853 0.0000 37287.7674 0.0000 744446.4043 0.0000 744446.4043 744446.4043 0.0000 LINE MINIMIZER BRACKET: DX 1.13e-06 1.017e-05 DU -19.357 4566.7 DUDX -6.2952e+07 2.85511e+07 8.92526e+08 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 236638.3552 73614.8504 23361.4582 5950.9599 -70.2622 367658.2781 0.0000 37287.7140 0.0000 744441.3534 0.0000 744441.3534 744441.3534 0.0000 LINE MINIMIZER BRACKET: DX 7.76872e-07 3.5313e-07 DU -24.4079 5.05088 DUDX -6.2952e+07 45147.5 2.85511e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.1739e+09 TO 2.1739e+06 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 235021.1926 73377.6752 21455.0436 5820.4421 -70.2001 357054.3783 0.0000 37288.5669 0.0000 729947.0987 0.0000 729947.0987 729947.0987 0.0000 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 233437.2310 73152.8121 20682.8580 5746.0652 -70.1399 350355.3235 0.0000 37289.4257 0.0000 720593.5755 0.0000 720593.5755 720593.5755 0.0000 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 231889.2881 72950.9611 20591.4673 5705.2692 -70.0815 346589.1814 0.0000 37290.2916 0.0000 714946.3772 0.0000 714946.3772 714946.3772 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.25843e+09 TO 1.25843e+06 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 230384.9936 72806.5625 20173.3336 5659.9949 -70.1246 341279.7947 0.0000 37290.9210 0.0000 707525.4757 0.0000 707525.4757 707525.4757 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 228902.9487 72670.2025 19909.4466 5618.2633 -70.1681 337203.6933 0.0000 37291.5499 0.0000 701525.9362 0.0000 701525.9362 701525.9362 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 9.02282e+08 TO 902282 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 225943.4415 72401.8134 18816.0283 5520.5844 -70.2296 329706.5203 0.0000 37293.0274 0.0000 689611.1856 0.0000 689611.1856 689611.1856 0.0000 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 223024.4618 72161.1739 18595.8726 5464.0396 -70.2972 322903.7144 0.0000 37294.5160 0.0000 679373.4811 0.0000 679373.4811 679373.4811 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.05028e+08 TO 705028 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 218016.9969 71726.4875 17576.6574 5371.0143 -70.4399 311779.0841 0.0000 37297.0376 0.0000 661696.8380 0.0000 661696.8380 661696.8380 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 213185.1695 71384.9033 17253.3948 5327.1840 -70.5888 301870.2497 0.0000 37299.5897 0.0000 646249.9024 0.0000 646249.9024 646249.9024 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.02657e+09 TO 1.02657e+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 212232.5014 71285.0035 17058.1052 5305.5934 -70.5955 299774.8661 0.0000 37300.0964 0.0000 642885.5705 0.0000 642885.5705 642885.5705 0.0000 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 211276.9875 71200.7306 16778.0583 5288.2465 -70.6009 297873.5081 0.0000 37300.6131 0.0000 639647.5430 0.0000 639647.5430 639647.5430 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.51318e+08 TO 551318 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 206288.3328 70904.1533 16423.3254 5236.0109 -70.7415 287419.2442 0.0000 37303.2359 0.0000 623503.5610 0.0000 623503.5610 623503.5610 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 201517.0243 70674.0332 17245.8228 5247.6410 -70.8843 277927.5805 0.0000 37305.8912 0.0000 609847.1087 0.0000 609847.1087 609847.1087 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.02933e+08 TO 602933 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 199567.4347 70496.9159 15710.6229 5157.9612 -70.9556 274493.1007 0.0000 37306.8401 0.0000 602661.9199 0.0000 602661.9199 602661.9199 0.0000 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 197619.7573 70315.0427 15743.1969 5150.1608 -71.0262 271533.0015 0.0000 37307.7985 0.0000 597597.9316 0.0000 597597.9316 597597.9316 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.56666e+08 TO 456666 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 194196.0263 70124.4543 15306.0717 5106.0804 -71.1082 265720.3994 0.0000 37309.6169 0.0000 587691.5410 0.0000 587691.5410 587691.5410 0.0000 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 190851.7399 69946.4083 16269.9613 5146.1525 -71.1920 260538.0891 0.0000 37311.4541 0.0000 579992.6132 0.0000 579992.6132 579992.6132 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.9639e+08 TO 596390 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 189597.7493 69835.7172 15182.2979 5089.5512 -71.1981 258488.0509 0.0000 37312.0946 0.0000 575434.2630 0.0000 575434.2630 575434.2630 0.0000 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 188348.8941 69728.4061 15056.1194 5088.8824 -71.2045 256713.5062 0.0000 37312.7385 0.0000 572177.3422 0.0000 572177.3422 572177.3422 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.89863e+08 TO 389863 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 185615.9268 69601.3159 14803.0603 5058.4605 -71.2980 252431.1573 0.0000 37314.2725 0.0000 564752.8953 0.0000 564752.8953 564752.8953 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 182947.2262 69496.2447 14942.2414 5056.9734 -71.3939 248437.6657 0.0000 37315.8245 0.0000 558124.7820 0.0000 558124.7820 558124.7820 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.45443e+08 TO 345443 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 178338.3593 69239.8233 14608.2804 5029.0327 -71.4433 241700.7855 0.0000 37318.3536 0.0000 546163.1915 0.0000 546163.1915 546163.1915 0.0000 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 173912.8791 69057.4020 15877.7284 5093.2500 -71.4752 235826.7039 0.0000 37320.9275 0.0000 537017.4157 0.0000 537017.4157 537017.4157 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.10173e+08 TO 610173 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 173123.6663 68958.3972 14803.3418 5050.8486 -71.5482 234324.2981 0.0000 37321.4293 0.0000 533510.4330 0.0000 533510.4330 533510.4330 0.0000 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 172331.0537 68877.2547 14283.1348 5044.1195 -71.6201 233094.4882 0.0000 37321.9295 0.0000 530880.3603 0.0000 530880.3603 530880.3603 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.89822e+08 TO 289822 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 168821.5152 68792.9592 13874.2098 5014.5886 -71.7393 228125.0974 0.0000 37323.9231 0.0000 521880.5540 0.0000 521880.5540 521880.5540 0.0000 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 165406.5723 68741.2257 15091.4810 5064.3160 -71.8532 223736.9455 0.0000 37325.9314 0.0000 515294.6187 0.0000 515294.6187 515294.6187 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.36658e+08 TO 436658 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 164186.5722 68617.9358 13856.6224 5013.6400 -71.9028 222025.3312 0.0000 37326.6716 0.0000 510954.8704 0.0000 510954.8704 510954.8704 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 162963.7446 68490.0867 14071.0764 5024.5558 -71.9505 220708.3261 0.0000 37327.4239 0.0000 508513.2629 0.0000 508513.2629 508513.2629 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 161742.3697 68382.4101 14811.4534 5066.4267 -71.9959 219865.4754 0.0000 37328.1877 0.0000 507124.3272 0.0000 507124.3272 507124.3272 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.09918e+08 TO 309918 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 159437.4873 68307.3773 13663.1052 5017.2386 -72.0768 216202.7911 0.0000 37329.6630 0.0000 499885.5857 0.0000 499885.5857 499885.5857 0.0000 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 157150.6196 68254.4780 14034.2512 5048.1490 -72.1589 213407.0602 0.0000 37331.1556 0.0000 495153.5547 0.0000 495153.5547 495153.5547 0.0000 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 154890.5388 68226.7717 15686.5427 5149.6027 -72.2432 211418.6351 0.0000 37332.6658 0.0000 492632.5137 0.0000 492632.5137 492632.5137 0.0000 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 152673.4540 68233.8538 17876.3933 5285.4286 -72.3311 210470.8196 0.0000 37334.1936 0.0000 491801.8118 0.0000 491801.8118 491801.8118 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 150519.4535 68287.4253 19934.2957 5425.2289 -72.4241 211279.8238 0.0000 37335.7386 0.0000 492709.5418 0.0000 492709.5418 492709.5418 0.0000 LINE MINIMIZER BRACKET: DX 2.89657e-05 2.89657e-05 DU -830.702 907.73 DUDX -5.44817e+07 -3.20977e+06 7.55185e+07 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 152454.8677 68236.9987 18092.9126 5299.4414 -72.3401 210454.4031 0.0000 37334.3474 0.0000 491800.6307 0.0000 491800.6307 491800.6307 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.91426 LDB: ============== END OF LOAD BALANCING =============== 4.91432 LDB: =============== DONE WITH MIGRATION ================ 4.91446 LINE MINIMIZER BRACKET: DX 2.89657e-06 2.60691e-05 DU -1.18111 908.911 DUDX -3.20977e+06 2.44398e+06 7.55185e+07 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 0.0473461 s/step 0.547987 days/ns 94.9336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 152548.4547 68235.5924 18000.3812 5293.4356 -72.3362 210459.3206 0.0000 37334.2815 0.0000 491799.1298 0.0000 491799.1298 491799.1298 0.0000 LINE MINIMIZER BRACKET: DX 1.65537e-06 1.2412e-06 DU -2.68201 1.50089 DUDX -3.20977e+06 -15443.8 2.44398e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.31096e+08 TO 631096 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 149217.4527 68108.7549 16826.2245 5224.7160 -72.4709 204647.5546 0.0000 37337.0380 0.0000 481289.2698 0.0000 481289.2698 481289.2698 0.0000 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 146068.7400 68042.9289 16298.7125 5209.2394 -72.6087 200462.3385 0.0000 37339.8462 0.0000 473349.1970 0.0000 473349.1970 473349.1970 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.32741e+08 TO 632741 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 145693.3662 67981.0908 15805.0388 5178.2263 -72.6078 199714.6358 0.0000 37340.0962 0.0000 471639.8463 0.0000 471639.8463 471639.8463 0.0000 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 145319.0720 67927.0436 15368.4601 5157.4600 -72.6063 199117.7790 0.0000 37340.3507 0.0000 470157.5590 0.0000 470157.5590 470157.5590 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.29226e+08 TO 229226 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 143330.9277 67804.0407 14045.1591 5106.2243 -72.6944 195860.9425 0.0000 37341.6420 0.0000 463416.2419 0.0000 463416.2419 463416.2419 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 141365.7921 67713.8216 13672.0423 5114.5168 -72.7826 193317.5030 0.0000 37342.9488 0.0000 458453.8419 0.0000 458453.8419 458453.8419 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.65455e+08 TO 165455 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 138760.3964 67627.0258 13281.1581 5114.3723 -72.8949 190084.3092 0.0000 37344.7207 0.0000 452139.0877 0.0000 452139.0877 452139.0877 0.0000 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 136228.4175 67561.3373 13968.4572 5180.1639 -73.0096 187400.1498 0.0000 37346.5108 0.0000 447612.0270 0.0000 447612.0270 447612.0270 0.0000 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 133770.3417 67517.5845 15601.9199 5303.6124 -73.1271 185258.0304 0.0000 37348.3180 0.0000 444726.6798 0.0000 444726.6798 444726.6798 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.85616e+08 TO 385616 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 133177.4876 67453.9512 13902.1232 5203.1021 -73.1526 183964.1665 0.0000 37348.8650 0.0000 440976.5430 0.0000 440976.5430 440976.5430 0.0000 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 132574.7692 67391.6737 13327.3588 5177.2151 -73.1804 183208.5440 0.0000 37349.4179 0.0000 438955.7982 0.0000 438955.7982 438955.7982 0.0000 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 131965.4345 67343.4774 13387.9339 5196.4019 -73.2112 183067.9147 0.0000 37349.9765 0.0000 438237.9277 0.0000 438237.9277 438237.9277 0.0000 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 131356.3955 67314.1389 13915.7569 5250.5761 -73.2463 183835.8469 0.0000 37350.5405 0.0000 438950.0085 0.0000 438950.0085 438950.0085 0.0000 LINE MINIMIZER BRACKET: DX 1.47677e-05 1.47677e-05 DU -717.871 712.081 DUDX -9.24046e+07 -3.02645e+06 1.05132e+08 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 131904.3780 67339.6360 13422.9678 5200.4664 -73.2145 183096.2376 0.0000 37350.0326 0.0000 438240.5039 0.0000 438240.5039 438240.5039 0.0000 LINE MINIMIZER BRACKET: DX 1.47677e-05 1.47677e-06 DU -717.871 2.5762 DUDX -9.24046e+07 -3.02645e+06 6.51252e+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 131946.0683 67342.2384 13398.5476 5197.6528 -73.2122 183075.9304 0.0000 37349.9943 0.0000 438237.2196 0.0000 438237.2196 438237.2196 0.0000 LINE MINIMIZER BRACKET: DX 4.68395e-07 1.00837e-06 DU -0.708042 3.28424 DUDX -3.02645e+06 2093.38 6.51252e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.07561e+08 TO 207561 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 130191.0359 67274.6498 13398.5739 5214.5794 -73.2456 180552.4326 0.0000 37351.4279 0.0000 433909.4539 0.0000 433909.4539 433909.4539 0.0000 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 128479.0528 67233.0734 13866.5204 5266.4136 -73.2770 178699.8735 0.0000 37352.8749 0.0000 430824.5316 0.0000 430824.5316 430824.5316 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.7961e+08 TO 179610 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 127048.0326 67166.5839 12902.7421 5206.5405 -73.3232 176566.5481 0.0000 37354.0665 0.0000 426171.1905 0.0000 426171.1905 426171.1905 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 125618.1823 67121.8884 13216.1205 5250.2190 -73.3674 175063.3798 0.0000 37355.2745 0.0000 423551.6971 0.0000 423551.6971 423551.6971 0.0000 LDB: ============= START OF LOAD BALANCING ============== 5.83527 LDB: ============== END OF LOAD BALANCING =============== 5.83529 LDB: =============== DONE WITH MIGRATION ================ 5.83533 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 124194.1704 67101.4708 14684.9578 5368.9411 -73.4103 174170.1196 0.0000 37356.4977 0.0000 422802.7472 0.0000 422802.7472 422802.7472 0.0000 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 122785.6982 67106.7801 16945.6807 5528.2798 -73.4526 174014.7707 0.0000 37357.7345 0.0000 423665.4915 0.0000 423665.4915 423665.4915 0.0000 LINE MINIMIZER BRACKET: DX 3.31802e-05 3.31802e-05 DU -748.95 862.744 DUDX -5.02645e+07 3.99917e+06 4.62188e+07 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 124336.0648 67102.4257 14491.9424 5354.5015 -73.4060 174229.7295 0.0000 37356.3747 0.0000 422797.6325 0.0000 422797.6325 422797.6325 0.0000 LINE MINIMIZER BRACKET: DX 2.98622e-05 3.31802e-06 DU -754.065 5.11468 DUDX -5.02645e+07 -948823 3.99917e+06 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 124309.0222 67102.2248 14528.0519 5357.2178 -73.4068 174217.8281 0.0000 37356.3982 0.0000 422797.3362 0.0000 422797.3362 422797.3362 0.0000 LINE MINIMIZER BRACKET: DX 6.32092e-07 2.68593e-06 DU -0.296286 5.41096 DUDX -948823 9596.86 3.99917e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.55645e+08 TO 255645 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 122084.1899 67017.0782 14152.4843 5359.4957 -73.5427 171763.5772 0.0000 37358.3806 0.0000 417661.6632 0.0000 417661.6632 417661.6632 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 119954.6745 66967.6659 14512.9369 5395.1411 -73.6807 169555.8011 0.0000 37360.3853 0.0000 413672.9241 0.0000 413672.9241 413672.9241 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.18371e+08 TO 218371 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 119206.7410 66928.4413 13067.6879 5297.4389 -73.6816 167857.8995 0.0000 37361.1248 0.0000 409645.6519 0.0000 409645.6519 409645.6519 0.0000 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 118444.7581 66889.1142 12950.5073 5282.2897 -73.6836 166660.7442 0.0000 37361.8732 0.0000 407515.6031 0.0000 407515.6031 407515.6031 0.0000 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 117673.1858 66862.6948 13618.6123 5327.1627 -73.6857 165945.7113 0.0000 37362.6300 0.0000 406716.3112 0.0000 406716.3112 406716.3112 0.0000 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 116902.4246 66857.4936 14738.0027 5406.7054 -73.6871 165812.1741 0.0000 37363.3947 0.0000 407006.5079 0.0000 407006.5079 407006.5079 0.0000 LINE MINIMIZER BRACKET: DX 2.38769e-05 2.38769e-05 DU -799.292 290.197 DUDX -5.86997e+07 -9.96868e+06 3.44489e+07 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 117499.0038 66859.4284 13840.7389 5342.9298 -73.6861 165858.5145 0.0000 37362.8016 0.0000 406689.7309 0.0000 406689.7309 406689.7309 0.0000 LINE MINIMIZER BRACKET: DX 5.3796e-06 1.84973e-05 DU -26.5802 316.777 DUDX -9.96868e+06 58996.6 3.44489e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.50591e+08 TO 150591 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 115745.6438 66771.4086 13568.7414 5322.6886 -73.7447 163817.2016 0.0000 37364.5228 0.0000 402516.4621 0.0000 402516.4621 402516.4621 0.0000 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 114052.5650 66707.5986 13739.7406 5331.0831 -73.8042 161990.4307 0.0000 37366.2619 0.0000 399113.8757 0.0000 399113.8757 399113.8757 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.29888e+08 TO 129888 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 112877.1729 66686.2875 12872.2505 5294.0465 -73.8281 160049.8987 0.0000 37367.3957 0.0000 395073.2237 0.0000 395073.2237 395073.2237 0.0000 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 111706.7948 66678.7130 13052.5764 5334.4457 -73.8524 158655.8700 0.0000 37368.5406 0.0000 392723.0882 0.0000 392723.0882 392723.0882 0.0000 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 110540.4375 66682.4258 14359.9335 5457.8328 -73.8782 157765.4076 0.0000 37369.6960 0.0000 392101.8550 0.0000 392101.8550 392101.8550 0.0000 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 109383.2195 66697.5757 16641.0997 5641.6952 -73.9065 157440.4605 0.0000 37370.8619 0.0000 393101.0062 0.0000 393101.0062 393101.0062 0.0000 LINE MINIMIZER BRACKET: DX 3.87727e-05 3.87727e-05 DU -621.233 999.151 DUDX -3.86379e+07 6.52601e+06 4.27524e+07 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 110708.8404 66681.2798 14099.9075 5435.2364 -73.8743 157862.0751 0.0000 37369.5280 0.0000 392082.9931 0.0000 392082.9931 392082.9931 0.0000 LINE MINIMIZER BRACKET: DX 3.31619e-05 5.61084e-06 DU -640.095 18.862 DUDX -3.86379e+07 166261 6.52601e+06 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 110808.4484 66680.6981 13957.0311 5422.5628 -73.8721 157924.5177 0.0000 37369.4289 0.0000 392088.8149 0.0000 392088.8149 392088.8149 0.0000 LINE MINIMIZER BRACKET: DX 3.31619e-06 5.61084e-06 DU -5.82189 18.862 DUDX -3.6911e+06 166261 6.52601e+06 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 110718.7988 66681.2185 14085.2508 5433.9455 -73.8741 157868.1436 0.0000 37369.5182 0.0000 392083.0013 0.0000 392083.0013 392083.0013 0.0000 LINE MINIMIZER BRACKET: DX 3.31619e-07 5.61084e-06 DU -0.0082702 18.862 DUDX -215858 166261 6.52601e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.8534e+08 TO 185340 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 108860.4620 66597.0112 13768.0146 5438.6339 -73.9746 155894.3599 0.0000 37371.4539 0.0000 387855.9609 0.0000 387855.9609 387855.9609 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 107074.3537 66530.4232 14465.0489 5495.7447 -74.0773 154123.2058 0.0000 37373.4091 0.0000 384988.1079 0.0000 384988.1079 384988.1079 0.0000 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 105361.0752 66482.6931 15966.9484 5596.1497 -74.1830 152558.0955 0.0000 37375.3842 0.0000 383266.1632 0.0000 383266.1632 383266.1632 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.35759e+08 TO 335759 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 105090.6020 66409.8098 13651.2929 5451.4116 -74.1774 151639.4081 0.0000 37375.8337 0.0000 379544.1807 0.0000 379544.1807 379544.1807 0.0000 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 104811.6809 66339.4450 12837.2315 5389.3681 -74.1765 151031.5536 0.0000 37376.2888 0.0000 377711.3915 0.0000 377711.3915 377711.3915 0.0000 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 104531.0216 66289.5699 12692.9013 5368.8269 -74.1806 150726.8989 0.0000 37376.7500 0.0000 376911.7880 0.0000 376911.7880 376911.7880 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 104258.2006 66261.5102 12928.1697 5374.6179 -74.1901 150765.5060 0.0000 37377.2172 0.0000 376891.0315 0.0000 376891.0315 376891.0315 0.0000 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 104002.8797 66252.8463 13419.8330 5400.1706 -74.2058 151254.8971 0.0000 37377.6899 0.0000 377634.1107 0.0000 377634.1107 377634.1107 0.0000 LINE MINIMIZER BRACKET: DX 1.45603e-05 1.45603e-05 DU -20.7565 743.079 DUDX -2.71039e+07 2.4188e+07 7.93504e+07 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 104385.4126 66272.1942 12779.2316 5369.0612 -74.1849 150699.6859 0.0000 37376.9958 0.0000 376808.3964 0.0000 376808.3964 376808.3964 0.0000 LINE MINIMIZER BRACKET: DX 7.68536e-06 6.87499e-06 DU -103.392 82.6351 DUDX -2.71039e+07 -49779.9 2.4188e+07 LINE MINIMIZER REDUCING GRADIENT FROM 9.83126e+07 TO 98312.6 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 102971.1518 66257.5704 12684.8195 5342.4515 -74.1532 148673.8458 0.0000 37378.8028 0.0000 373234.4884 0.0000 373234.4884 373234.4884 0.0000 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 101604.2973 66270.5363 13226.7527 5360.2274 -74.1207 147115.4095 0.0000 37380.6255 0.0000 370883.7280 0.0000 370883.7280 370883.7280 0.0000 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 100287.4764 66310.2873 14333.8380 5431.3993 -74.0871 145972.5681 0.0000 37382.4636 0.0000 369643.9455 0.0000 369643.9455 369643.9455 0.0000 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 99025.6611 66378.9398 15834.0957 5549.9307 -74.0523 145338.4716 0.0000 37384.3169 0.0000 369437.3636 0.0000 369437.3636 369437.3636 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 97825.9602 66479.5554 17557.1319 5702.1652 -74.0168 145504.4111 0.0000 37386.1854 0.0000 370381.3925 0.0000 370381.3925 370381.3925 0.0000 LINE MINIMIZER BRACKET: DX 4.60579e-05 4.60579e-05 DU -206.582 944.029 DUDX -1.5605e+07 6.94894e+06 3.61481e+07 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 99402.8781 66354.8181 15347.7303 5509.7884 -74.0630 145465.3638 0.0000 37383.7521 0.0000 369390.2679 0.0000 369390.2679 369390.2679 0.0000 LINE MINIMIZER BRACKET: DX 3.20625e-05 1.39955e-05 DU -253.678 47.0957 DUDX -1.5605e+07 -149997 6.94894e+06 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 99364.9051 66357.0989 15395.3412 5513.6561 -74.0619 145449.7945 0.0000 37383.8085 0.0000 369390.5424 0.0000 369390.5424 369390.5424 0.0000 LINE MINIMIZER BRACKET: DX 3.20625e-05 1.39955e-06 DU -253.678 0.274532 DUDX -1.5605e+07 -149997 542763 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 99394.6461 66355.3098 15358.0252 5510.6235 -74.0627 145461.9389 0.0000 37383.7643 0.0000 369390.2452 0.0000 369390.2452 369390.2452 0.0000 LINE MINIMIZER BRACKET: DX 3.03228e-07 1.09632e-06 DU -0.0227379 0.29727 DUDX -149997 -144.252 542763 LINE MINIMIZER REDUCING GRADIENT FROM 2.28053e+08 TO 228053 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 97805.4043 66260.1698 14274.2859 5473.1410 -74.0738 142892.4419 0.0000 37386.1669 0.0000 364017.5360 0.0000 364017.5360 364017.5360 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 96306.9109 66192.2592 14185.5315 5488.1395 -74.0900 140818.3337 0.0000 37388.5845 0.0000 360305.6693 0.0000 360305.6693 360305.6693 0.0000 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 94903.2502 66158.5885 14781.0060 5540.0613 -74.1102 139111.6468 0.0000 37391.0164 0.0000 357811.4589 0.0000 357811.4589 357811.4589 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.43922e+08 TO 243922 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 94606.5097 66098.6397 14092.4899 5476.0255 -74.0925 138493.1305 0.0000 37391.2809 0.0000 356083.9839 0.0000 356083.9839 356083.9839 0.0000 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 94302.4956 66047.4497 13885.9939 5433.5685 -74.0724 138001.2059 0.0000 37391.5591 0.0000 354988.2003 0.0000 354988.2003 354988.2003 0.0000 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 93997.6765 66006.2471 13952.1414 5412.5590 -74.0499 137633.5191 0.0000 37391.8511 0.0000 354319.9443 0.0000 354319.9443 354319.9443 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.1189e+08 TO 111890 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 93506.3967 65940.1162 13273.0783 5393.8880 -74.0899 136989.2045 0.0000 37392.3799 0.0000 352420.9736 0.0000 352420.9736 352420.9736 0.0000 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 93009.3998 65883.4103 13056.4480 5394.4482 -74.1283 136487.2815 0.0000 37392.9281 0.0000 351149.7877 0.0000 351149.7877 351149.7877 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.08021e+07 TO 70802.1 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 92312.4203 65848.1504 12555.8441 5380.5732 -74.1028 135644.6543 0.0000 37393.7285 0.0000 349061.2680 0.0000 349061.2680 349061.2680 0.0000 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 91614.0769 65820.2923 12490.0328 5390.7370 -74.0781 134984.1032 0.0000 37394.5497 0.0000 347619.7139 0.0000 347619.7139 347619.7139 0.0000 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 90917.1825 65803.5804 12707.4769 5420.6083 -74.0541 134548.4968 0.0000 37395.3913 0.0000 346718.6821 0.0000 346718.6821 346718.6821 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.69818e+07 TO 76981.8 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 90463.4735 65768.2604 12382.9258 5396.1676 -74.0790 133648.5198 0.0000 37395.9572 0.0000 344981.2252 0.0000 344981.2252 344981.2252 0.0000 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 90009.0630 65737.5070 12383.4598 5390.3759 -74.1052 132999.9545 0.0000 37396.5353 0.0000 343842.7903 0.0000 343842.7903 343842.7903 0.0000 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 89552.3275 65710.3539 12755.1138 5402.8480 -74.1325 132501.1086 0.0000 37397.1261 0.0000 343244.7454 0.0000 343244.7454 343244.7454 0.0000 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 89093.0639 65686.3114 13504.7232 5431.0919 -74.1607 132132.4165 0.0000 37397.7295 0.0000 343171.1757 0.0000 343171.1757 343171.1757 0.0000 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 88632.6135 65668.6129 14468.0380 5467.2516 -74.1893 131915.1468 0.0000 37398.3456 0.0000 343475.8190 0.0000 343475.8190 343475.8190 0.0000 LINE MINIMIZER BRACKET: DX 2.81198e-05 2.81198e-05 DU -73.5697 304.643 DUDX -1.14858e+07 5.2218e+06 1.57424e+07 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 89246.2755 65693.8564 13220.2770 5420.3431 -74.1512 132240.1835 0.0000 37397.5269 0.0000 343144.3113 0.0000 343144.3113 343144.3113 0.0000 LINE MINIMIZER BRACKET: DX 1.8753e-05 9.36681e-06 DU -100.434 26.8644 DUDX -1.14858e+07 371526 5.2218e+06 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 89276.9259 65695.4334 13166.9608 5418.3265 -74.1493 132263.6275 0.0000 37397.4866 0.0000 343144.6113 0.0000 343144.6113 343144.6113 0.0000 LINE MINIMIZER BRACKET: DX 1.8753e-06 9.36681e-06 DU -0.299957 26.8644 DUDX -696443 371526 5.2218e+06 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 89256.9895 65694.4054 13201.4906 5419.6325 -74.1505 132248.3086 0.0000 37397.5129 0.0000 343144.1889 0.0000 343144.1889 343144.1889 0.0000 LINE MINIMIZER BRACKET: DX 1.21984e-06 6.55457e-07 DU -0.422415 0.122458 DUDX -696443 1670.4 371526 LINE MINIMIZER REDUCING GRADIENT FROM 9.63653e+07 TO 96365.3 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 88418.9701 65633.3297 12982.5654 5416.8417 -74.1689 131407.1826 0.0000 37398.5869 0.0000 341183.3075 0.0000 341183.3075 341183.3075 0.0000 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 87600.1114 65580.3101 12864.7039 5418.6136 -74.1854 130599.4987 0.0000 37399.6664 0.0000 339388.7187 0.0000 339388.7187 339388.7187 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.57248e+07 TO 75724.8 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 87123.5562 65564.3276 12296.4883 5397.9473 -74.1474 129965.7969 0.0000 37400.2372 0.0000 337674.2060 0.0000 337674.2060 337674.2060 0.0000 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 86640.6668 65549.2559 12247.6549 5398.2609 -74.1086 129466.5405 0.0000 37400.8226 0.0000 336629.0929 0.0000 336629.0929 336629.0929 0.0000 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 86153.0797 65538.3260 12602.2446 5417.0644 -74.0694 129087.0065 0.0000 37401.4222 0.0000 336125.0741 0.0000 336125.0741 336125.0741 0.0000 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 85664.4274 65534.1843 13219.0246 5450.1862 -74.0300 128837.6536 0.0000 37402.0359 0.0000 336033.4819 0.0000 336033.4819 336033.4819 0.0000 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 85179.5723 65538.1283 13983.3403 5493.3996 -73.9908 128762.1262 0.0000 37402.6634 0.0000 336285.2393 0.0000 336285.2393 336285.2393 0.0000 LINE MINIMIZER BRACKET: DX 2.7345e-05 2.7345e-05 DU -91.5922 251.757 DUDX -1.03329e+07 3.15539e+06 1.54282e+07 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 85782.7944 65534.4830 13051.7138 5441.0650 -74.0396 128884.5524 0.0000 37401.8857 0.0000 336022.4547 0.0000 336022.4547 336022.4547 0.0000 LINE MINIMIZER BRACKET: DX 2.07127e-05 6.63223e-06 DU -102.619 11.0273 DUDX -1.03329e+07 147128 3.15539e+06 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 85819.7944 65534.6719 13001.4370 5438.3473 -74.0425 128901.1049 0.0000 37401.8390 0.0000 336023.1519 0.0000 336023.1519 336023.1519 0.0000 LINE MINIMIZER BRACKET: DX 2.07127e-06 6.63223e-06 DU -0.697205 11.0273 DUDX -823175 147128 3.15539e+06 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 85788.4203 65534.5088 13044.0034 5440.6475 -74.0400 128887.0128 0.0000 37401.8786 0.0000 336022.4313 0.0000 336022.4313 336022.4313 0.0000 LINE MINIMIZER BRACKET: DX 1.75628e-06 3.14989e-07 DU -0.720547 0.0233413 DUDX -823175 641.428 147128 LINE MINIMIZER REDUCING GRADIENT FROM 8.51301e+07 TO 85130.1 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 85073.1247 65485.4684 12852.8292 5425.9510 -74.0145 128109.0025 0.0000 37402.9247 0.0000 334275.2859 0.0000 334275.2859 334275.2859 0.0000 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 84378.9179 65442.1351 12900.8371 5421.9100 -73.9891 127421.3906 0.0000 37403.9785 0.0000 332895.1801 0.0000 332895.1801 332895.1801 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.43149e+07 TO 74314.9 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 83960.7502 65387.6363 12398.1902 5387.5512 -74.0456 126546.2869 0.0000 37404.6546 0.0000 331011.0238 0.0000 331011.0238 331011.0238 0.0000 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 83546.0076 65332.9632 12676.4176 5393.2249 -74.1035 125981.7604 0.0000 37405.3499 0.0000 330261.6201 0.0000 330261.6201 330261.6201 0.0000 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 83132.9031 65286.5321 13391.1008 5419.8919 -74.1631 125691.3457 0.0000 37406.0647 0.0000 330253.6752 0.0000 330253.6752 330253.6752 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 82721.9698 65253.3818 14407.1160 5460.3285 -74.2247 125725.1441 0.0000 37406.7990 0.0000 330900.5145 0.0000 330900.5145 330900.5145 0.0000 LINE MINIMIZER BRACKET: DX 3.62848e-05 3.62848e-05 DU -7.94483 646.839 DUDX -9.53609e+06 8.70701e+06 2.73797e+07 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 83334.2078 65307.7598 12999.5910 5404.8345 -74.1338 125797.4710 0.0000 37405.7136 0.0000 330175.4439 0.0000 330175.4439 330175.4439 0.0000 LINE MINIMIZER BRACKET: DX 1.85874e-05 1.76974e-05 DU -86.1761 78.2313 DUDX -9.53609e+06 101243 8.70701e+06 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 83355.3718 65310.1565 12962.9280 5403.4657 -74.1307 125812.6450 0.0000 37405.6770 0.0000 330176.1133 0.0000 330176.1133 330176.1133 0.0000 LINE MINIMIZER BRACKET: DX 1.85874e-06 1.76974e-05 DU -0.669373 78.2313 DUDX -822603 101243 8.70701e+06 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 83336.5298 65308.0214 12995.5244 5404.6822 -74.1335 125799.0997 0.0000 37405.7096 0.0000 330175.4335 0.0000 330175.4335 330175.4335 0.0000 LINE MINIMIZER BRACKET: DX 1.6548e-06 2.03945e-07 DU -0.679773 0.0103998 DUDX -822603 191.602 101243 LINE MINIMIZER REDUCING GRADIENT FROM 8.90192e+07 TO 89019.2 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 82577.4982 65198.0845 12689.3819 5381.2353 -74.1665 124991.0475 0.0000 37406.8722 0.0000 328169.9532 0.0000 328169.9532 328169.9532 0.0000 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 81834.6138 65102.5183 12805.4090 5383.6595 -74.1982 124309.6895 0.0000 37408.0504 0.0000 326769.7423 0.0000 326769.7423 326769.7423 0.0000 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 81109.2282 65023.1382 13234.8227 5402.2471 -74.2283 123779.5644 0.0000 37409.2440 0.0000 325884.0163 0.0000 325884.0163 325884.0163 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 8.94874e+07 TO 89487.4 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 80682.0430 64999.4035 12430.0784 5371.4261 -74.1721 122898.5369 0.0000 37409.8257 0.0000 323717.1416 0.0000 323717.1416 323717.1416 0.0000 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 80253.8627 64981.8719 12171.1372 5367.6062 -74.1205 122301.2221 0.0000 37410.4226 0.0000 322412.0023 0.0000 322412.0023 322412.0023 0.0000 LDB: ============= START OF LOAD BALANCING ============== 9.56258 LDB: ============== END OF LOAD BALANCING =============== 9.56267 LDB: =============== DONE WITH MIGRATION ================ 9.56282 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 0.0464655 s/step 0.537795 days/ns 95.0664 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 79824.7133 64970.7542 12471.4325 5393.2020 -74.0724 121915.8343 0.0000 37411.0347 0.0000 321912.8985 0.0000 321912.8985 321912.8985 0.0000 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 79397.4014 64967.4553 13225.7621 5443.9317 -74.0273 121722.1051 0.0000 37411.6626 0.0000 322094.2909 0.0000 322094.2909 322094.2909 0.0000 LINE MINIMIZER BRACKET: DX 2.87997e-05 2.87997e-05 DU -499.104 181.392 DUDX -3.0683e+07 -4.7778e+06 1.65458e+07 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 79732.2535 64969.3410 12600.0173 5402.2429 -74.0624 121857.8551 0.0000 37411.1688 0.0000 321898.8163 0.0000 321898.8163 321898.8163 0.0000 LINE MINIMIZER BRACKET: DX 6.21147e-06 2.25882e-05 DU -14.0823 195.475 DUDX -4.7778e+06 214250 1.65458e+07 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 79741.4948 64969.4656 12586.2385 5401.2875 -74.0634 121863.2573 0.0000 37411.1554 0.0000 321898.8357 0.0000 321898.8357 321898.8357 0.0000 LINE MINIMIZER BRACKET: DX 6.21147e-07 2.25882e-05 DU -0.0194031 195.475 DUDX -277027 214250 1.65458e+07 LINE MINIMIZER REDUCING GRADIENT FROM 6.29571e+07 TO 62957.1 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 78909.7483 64913.0556 12618.3944 5415.3123 -74.0371 121021.4774 0.0000 37412.4395 0.0000 320216.3902 0.0000 320216.3902 320216.3902 0.0000 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 78105.6608 64871.5046 12975.0855 5451.4005 -74.0114 120323.0677 0.0000 37413.7350 0.0000 319066.4427 0.0000 319066.4427 319066.4427 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.38813e+07 TO 73881.3 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 77741.3905 64800.7153 12391.6465 5394.6443 -74.0587 119714.0313 0.0000 37414.3491 0.0000 317382.7182 0.0000 317382.7182 317382.7182 0.0000 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 77390.2921 64723.6624 12754.5256 5390.4666 -74.1100 119370.3734 0.0000 37414.9786 0.0000 316970.1887 0.0000 316970.1887 316970.1887 0.0000 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 77053.7017 64653.7353 13495.4422 5413.7919 -74.1669 119363.6789 0.0000 37415.6234 0.0000 317321.8064 0.0000 317321.8064 317321.8064 0.0000 LINE MINIMIZER BRACKET: DX 3.67827e-05 3.67827e-05 DU -412.53 351.618 DUDX -2.43115e+07 45661.8 1.91421e+07 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 77424.7898 64731.2201 12696.0671 5389.4067 -74.1047 119391.4077 0.0000 37414.9150 0.0000 316973.7017 0.0000 316973.7017 316973.7017 0.0000 LINE MINIMIZER BRACKET: DX 3.67827e-06 3.67827e-05 DU -3.51302 351.618 DUDX -1.96615e+06 45661.8 1.91421e+07 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 77393.7355 64724.4149 12748.5156 5390.3486 -74.1095 119372.3310 0.0000 37414.9722 0.0000 316970.2083 0.0000 316970.2083 316970.2083 0.0000 LINE MINIMIZER BRACKET: DX 3.67827e-07 3.67827e-05 DU -0.0196753 351.618 DUDX -152803 45661.8 1.91421e+07 LINE MINIMIZER REDUCING GRADIENT FROM 7.603e+07 TO 76030 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 76562.5557 64605.7758 12353.4534 5369.6143 -74.1787 118473.5481 0.0000 37416.4066 0.0000 314707.1752 0.0000 314707.1752 314707.1752 0.0000 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 75765.1892 64502.4185 12753.1312 5386.8752 -74.2591 117996.3254 0.0000 37417.8697 0.0000 313747.5500 0.0000 313747.5500 313747.5500 0.0000 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 75005.1391 64417.9688 13699.3682 5432.6125 -74.3559 118809.9832 0.0000 37419.3617 0.0000 314710.0776 0.0000 314710.0776 314710.0776 0.0000 LINE MINIMIZER BRACKET: DX 3.93958e-05 3.93958e-05 DU -959.625 962.528 DUDX -4.12447e+07 -5.84524e+06 7.05288e+07 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 75687.4166 64493.0132 12828.5031 5390.2749 -74.2680 117990.1566 0.0000 37418.0176 0.0000 313733.1139 0.0000 313733.1139 313733.1139 0.0000 LINE MINIMIZER BRACKET: DX 3.93958e-06 3.54562e-05 DU -14.4361 976.964 DUDX -5.84524e+06 -1.43228e+06 7.05288e+07 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 75617.7425 64484.7109 12900.7983 5393.5714 -74.2761 117994.8069 0.0000 37418.1509 0.0000 313735.5048 0.0000 313735.5048 313735.5048 0.0000 LINE MINIMIZER BRACKET: DX 3.93958e-06 3.54562e-06 DU -14.4361 2.39092 DUDX -5.84524e+06 -1.43228e+06 2.83264e+06 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 75663.6966 64490.1733 12852.6201 5391.3706 -74.2707 117990.5846 0.0000 37418.0629 0.0000 313732.2372 0.0000 313732.2372 313732.2372 0.0000 LINE MINIMIZER BRACKET: DX 1.20533e-06 2.34029e-06 DU -0.876726 3.26764 DUDX -1.43228e+06 -16775.4 2.83264e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.15542e+08 TO 115542 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 74632.2865 64368.1812 13036.4487 5402.4779 -74.2172 116512.4621 0.0000 37419.9628 0.0000 311297.6022 0.0000 311297.6022 311297.6022 0.0000 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 73649.1447 64273.2867 13410.6538 5429.0052 -74.1755 115398.0041 0.0000 37421.8818 0.0000 309507.8009 0.0000 309507.8009 309507.8009 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.99632e+07 TO 79963.2 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 73239.8372 64234.8422 12420.7444 5390.5222 -74.1202 114541.6470 0.0000 37422.4266 0.0000 307175.8993 0.0000 307175.8993 307175.8993 0.0000 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 72838.2043 64202.6263 12265.7390 5402.9764 -74.0637 113978.3707 0.0000 37422.9936 0.0000 306036.8466 0.0000 306036.8466 306036.8466 0.0000 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 72445.6439 64180.7019 12823.9055 5467.2022 -74.0061 113670.9788 0.0000 37423.5825 0.0000 305938.0087 0.0000 305938.0087 305938.0087 0.0000 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 72067.7376 64171.7972 13942.0888 5580.2679 -73.9480 113629.8813 0.0000 37424.1936 0.0000 306742.0184 0.0000 306742.0184 306742.0184 0.0000 LINE MINIMIZER BRACKET: DX 3.68831e-05 3.68831e-05 DU -98.8379 804.01 DUDX -1.59636e+07 9.97347e+06 3.351e+07 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 72598.9950 64187.8813 12529.4762 5435.8586 -74.0289 113762.0009 0.0000 37423.3477 0.0000 305863.5309 0.0000 305863.5309 305863.5309 0.0000 LINE MINIMIZER BRACKET: DX 2.23472e-05 1.45359e-05 DU -173.316 74.4778 DUDX -1.59636e+07 193269 9.97347e+06 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 72622.7425 64189.1599 12492.4200 5431.7278 -74.0324 113779.4975 0.0000 37423.3119 0.0000 305864.8273 0.0000 305864.8273 305864.8273 0.0000 LINE MINIMIZER BRACKET: DX 2.23472e-06 1.45359e-05 DU -1.29639 74.4778 DUDX -1.35567e+06 193269 9.97347e+06 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 72601.9600 64188.0386 12524.7225 5435.3323 -74.0293 113764.1366 0.0000 37423.3434 0.0000 305863.5040 0.0000 305863.5040 305863.5040 0.0000 LINE MINIMIZER BRACKET: DX 1.95549e-06 2.79229e-07 DU -1.32333 0.026935 DUDX -1.35567e+06 437.606 193269 LINE MINIMIZER REDUCING GRADIENT FROM 9.47594e+07 TO 94759.4 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 71911.9431 64111.9650 12254.8192 5450.7860 -73.9786 113164.7759 0.0000 37424.4288 0.0000 304244.7394 0.0000 304244.7394 304244.7394 0.0000 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 71247.2339 64057.8103 13148.4201 5519.2242 -73.9240 112799.9445 0.0000 37425.5551 0.0000 304124.2642 0.0000 304124.2642 304124.2642 0.0000 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 70618.0510 64031.8894 14759.9939 5631.4118 -73.8658 112724.5343 0.0000 37426.7230 0.0000 305118.7377 0.0000 305118.7377 305118.7377 0.0000 LINE MINIMIZER BRACKET: DX 3.06826e-05 3.06826e-05 DU -120.475 994.473 DUDX -2.17212e+07 1.29925e+07 5.33076e+07 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 71498.9119 64075.0029 12725.0249 5488.2393 -73.9454 112910.0058 0.0000 37425.1178 0.0000 304048.3572 0.0000 304048.3572 304048.3572 0.0000 LINE MINIMIZER BRACKET: DX 1.89016e-05 1.1781e-05 DU -196.382 75.907 DUDX -2.17212e+07 56740.3 1.29925e+07 LINE MINIMIZER REDUCING GRADIENT FROM 6.95597e+07 TO 69559.7 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 70513.8500 63942.3661 12493.9688 5464.0966 -73.9099 111868.2052 0.0000 37426.8988 0.0000 301635.4757 0.0000 301635.4757 301635.4757 0.0000 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 69587.4048 63838.6003 12880.4072 5485.9944 -73.8683 110973.7181 0.0000 37428.6980 0.0000 300120.9546 0.0000 300120.9546 300120.9546 0.0000 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 68724.2334 63748.5048 14369.1110 5570.1874 -73.8221 110253.6849 0.0000 37430.5150 0.0000 300022.4144 0.0000 300022.4144 300022.4144 0.0000 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 67928.3901 63666.5413 16323.5153 5679.8680 -73.7729 109761.9053 0.0000 37432.3492 0.0000 300718.7962 0.0000 300718.7962 300718.7962 0.0000 LINE MINIMIZER BRACKET: DX 4.11465e-05 4.11465e-05 DU -98.5402 696.382 DUDX -2.04583e+07 1.12909e+07 2.09108e+07 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 69072.3523 63784.8001 13635.7638 5529.3162 -73.8416 110526.8868 0.0000 37429.7633 0.0000 299905.0408 0.0000 299905.0408 299905.0408 0.0000 LINE MINIMIZER BRACKET: DX 2.41733e-05 1.69732e-05 DU -215.914 117.374 DUDX -2.04583e+07 1.63658e+06 1.12909e+07 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 69122.8492 63790.0575 13541.8854 5524.0276 -73.8444 110568.6458 0.0000 37429.6565 0.0000 299903.2776 0.0000 299903.2776 299903.2776 0.0000 LINE MINIMIZER BRACKET: DX 2.1756e-05 2.41733e-06 DU -217.677 1.76316 DUDX -2.04583e+07 -198671 1.63658e+06 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 69117.4333 63789.4937 13551.7726 5524.5854 -73.8441 110564.1436 0.0000 37429.6679 0.0000 299903.2525 0.0000 299903.2525 299903.2525 0.0000 LINE MINIMIZER BRACKET: DX 2.58743e-07 2.15859e-06 DU -0.0251874 1.78834 DUDX -198671 3729.15 1.63658e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.03825e+08 TO 203825 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 68461.2734 63670.3549 12794.9536 5469.9374 -73.8922 109718.8261 0.0000 37431.0383 0.0000 297472.4916 0.0000 297472.4916 297472.4916 0.0000 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 67838.9084 63562.7756 12703.3716 5463.9028 -73.9393 108954.2464 0.0000 37432.4145 0.0000 295881.6801 0.0000 295881.6801 295881.6801 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.68654e+07 TO 66865.4 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 67518.3082 63483.0646 12130.3180 5443.1574 -74.0014 108197.7641 0.0000 37433.0846 0.0000 294131.6956 0.0000 294131.6956 294131.6956 0.0000 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 67214.1103 63404.2679 12585.2054 5473.5394 -74.0664 107719.3303 0.0000 37433.7686 0.0000 293756.1555 0.0000 293756.1555 293756.1555 0.0000 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 66926.0945 63343.9880 13620.3139 5538.4089 -74.1340 107468.7507 0.0000 37434.4659 0.0000 294257.8879 0.0000 294257.8879 294257.8879 0.0000 LINE MINIMIZER BRACKET: DX 3.98673e-05 3.98673e-05 DU -375.54 501.732 DUDX -2.38825e+07 2.75019e+06 2.20317e+07 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 67247.6909 63412.4460 12499.6722 5468.1500 -74.0589 107761.5804 0.0000 37433.6906 0.0000 293749.1713 0.0000 293749.1713 293749.1713 0.0000 LINE MINIMIZER BRACKET: DX 3.53626e-05 4.50465e-06 DU -382.524 6.98419 DUDX -2.38825e+07 335896 2.75019e+06 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 67274.1943 63419.0313 12437.6379 5464.2291 -74.0530 107796.7691 0.0000 37433.6295 0.0000 293751.4381 0.0000 293751.4381 293751.4381 0.0000 LINE MINIMIZER BRACKET: DX 3.53626e-06 4.50465e-06 DU -2.26678 6.98419 DUDX -1.62936e+06 335896 2.75019e+06 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 67252.2385 63413.5681 12488.6804 5467.4562 -74.0579 107767.5029 0.0000 37433.6801 0.0000 293749.0682 0.0000 293749.0682 293749.0682 0.0000 LINE MINIMIZER BRACKET: DX 2.92832e-06 6.07949e-07 DU -2.36988 0.103096 DUDX -1.62936e+06 2824.55 335896 LINE MINIMIZER REDUCING GRADIENT FROM 6.38101e+07 TO 63810.1 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 66677.6622 63314.7881 12276.2080 5473.8173 -74.1131 107053.9823 0.0000 37434.7642 0.0000 292157.1090 0.0000 292157.1090 292157.1090 0.0000 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 66135.2001 63243.7746 12591.4154 5497.8769 -74.1651 106519.4242 0.0000 37435.8658 0.0000 291349.3919 0.0000 291349.3919 291349.3919 0.0000 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 65626.8276 63210.9046 13081.4123 5533.3921 -74.2139 106164.1983 0.0000 37436.9847 0.0000 290979.5057 0.0000 290979.5057 290979.5057 0.0000 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 65156.7491 63216.0527 13939.5316 5593.3328 -74.2596 106008.0456 0.0000 37438.1206 0.0000 291277.5726 0.0000 291277.5726 291277.5726 0.0000 LINE MINIMIZER BRACKET: DX 3.63694e-05 3.63694e-05 DU -369.886 298.067 DUDX -1.60641e+07 -3.88225e+06 4.73471e+07 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 65548.5564 63209.2595 13177.2240 5540.6505 -74.2214 106124.8789 0.0000 37437.1662 0.0000 290963.5141 0.0000 290963.5141 290963.5141 0.0000 LINE MINIMIZER BRACKET: DX 5.84524e-06 3.05242e-05 DU -15.9916 314.059 DUDX -3.88225e+06 -1.55451e+06 4.73471e+07 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 65508.0818 63208.7913 13229.7792 5544.6520 -74.2254 106106.4150 0.0000 37437.2611 0.0000 290960.7550 0.0000 290960.7550 290960.7550 0.0000 LINE MINIMIZER BRACKET: DX 3.05242e-06 2.74717e-05 DU -2.75908 316.818 DUDX -1.55451e+06 -239123 4.73471e+07 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 65471.8924 63208.5967 13278.7923 5548.3872 -74.2289 106091.0325 0.0000 37437.3465 0.0000 290961.8188 0.0000 290961.8188 290961.8188 0.0000 LINE MINIMIZER BRACKET: DX 3.05242e-06 2.74717e-06 DU -2.75908 1.06376 DUDX -1.55451e+06 -239123 1.02915e+06 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 65501.1563 63208.7376 13239.0032 5545.3549 -74.2260 106103.3878 0.0000 37437.2774 0.0000 290960.6912 0.0000 290960.6912 290960.6912 0.0000 LINE MINIMIZER BRACKET: DX 5.24402e-07 2.22277e-06 DU -0.0638482 1.12761 DUDX -239123 -3986.23 1.02915e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.16767e+08 TO 116767 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 65034.1064 63155.5101 13119.8514 5553.8520 -74.2278 105609.7379 0.0000 37438.4029 0.0000 289837.2330 0.0000 289837.2330 289837.2330 0.0000 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 64587.5417 63110.5133 13411.2480 5574.3666 -74.2295 105262.9843 0.0000 37439.5566 0.0000 289311.9810 0.0000 289311.9810 289311.9810 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 7.88875e+07 TO 78887.5 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 64398.1119 63051.5739 12551.2032 5508.3849 -74.1906 104585.8105 0.0000 37439.9470 0.0000 287460.8408 0.0000 287460.8408 287460.8408 0.0000 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 64221.3498 63004.1788 12155.4796 5471.7220 -74.1519 104091.1670 0.0000 37440.3577 0.0000 286310.1030 0.0000 286310.1030 286310.1030 0.0000 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 64058.1248 62972.6256 12115.7633 5460.1491 -74.1132 103739.5792 0.0000 37440.7892 0.0000 285712.9180 0.0000 285712.9180 285712.9180 0.0000 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 63911.3027 62958.2733 12303.8309 5468.0751 -74.0747 103507.9164 0.0000 37441.2421 0.0000 285516.5658 0.0000 285516.5658 285516.5658 0.0000 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 63784.9030 62958.6554 12678.8709 5492.5977 -74.0361 103383.7901 0.0000 37441.7164 0.0000 285666.4974 0.0000 285666.4974 285666.4974 0.0000 LINE MINIMIZER BRACKET: DX 2.75575e-05 2.75575e-05 DU -196.352 149.932 DUDX -1.38583e+07 -682545 1.14899e+07 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 63897.6724 62957.7094 12333.1848 5469.8170 -74.0708 103490.7966 0.0000 37441.2886 0.0000 285516.3980 0.0000 285516.3980 285516.3980 0.0000 LINE MINIMIZER BRACKET: DX 2.75575e-06 2.48017e-05 DU -0.167725 150.099 DUDX -682545 559401 1.14899e+07 LINE MINIMIZER REDUCING GRADIENT FROM 5.29374e+07 TO 52937.4 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 63506.4669 62871.0020 12171.2353 5456.3318 -74.0442 103066.2544 0.0000 37442.1349 0.0000 284439.3811 0.0000 284439.3811 284439.3811 0.0000 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 63140.5253 62796.0820 12587.1706 5477.4036 -74.0202 102780.3693 0.0000 37442.9859 0.0000 284150.5166 0.0000 284150.5166 284150.5166 0.0000 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 62801.5291 62738.3805 13301.1280 5515.7439 -74.0004 102684.9683 0.0000 37443.8419 0.0000 284411.5913 0.0000 284411.5913 284411.5913 0.0000 LINE MINIMIZER BRACKET: DX 3.57042e-05 3.57042e-05 DU -288.865 261.075 DUDX -1.61828e+07 -459909 1.55331e+07 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 63105.3756 62789.5215 12646.1613 5480.5582 -74.0180 102760.8927 0.0000 37443.0712 0.0000 284151.5626 0.0000 284151.5626 284151.5626 0.0000 LINE MINIMIZER BRACKET: DX 3.57042e-05 3.57042e-06 DU -288.865 1.04607 DUDX -1.61828e+07 -459909 1.04718e+06 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 63129.7610 62794.0596 12604.8806 5478.3496 -74.0195 102774.2223 0.0000 37443.0119 0.0000 284150.2655 0.0000 284150.2655 284150.2655 0.0000 LINE MINIMIZER BRACKET: DX 1.09051e-06 2.47991e-06 DU -0.251087 1.29716 DUDX -459909 -383.191 1.04718e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.08844e+07 TO 60884.4 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 62499.9717 62660.0774 12324.0618 5471.4924 -73.9591 102221.1418 0.0000 37444.1992 0.0000 282546.9852 0.0000 282546.9852 282546.9852 0.0000 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 61905.1077 62543.1287 12468.7692 5484.8684 -73.8963 101771.2649 0.0000 37445.3944 0.0000 281544.6370 0.0000 281544.6370 281544.6370 0.0000 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 61345.6837 62437.1636 13416.1342 5528.2268 -73.8327 101439.1051 0.0000 37446.5979 0.0000 281539.0787 0.0000 281539.0787 281539.0787 0.0000 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 60822.7434 62337.4823 14876.8634 5599.3957 -73.7696 101249.1203 0.0000 37447.8103 0.0000 282259.6457 0.0000 282259.6457 282259.6457 0.0000 LINE MINIMIZER BRACKET: DX 3.1735e-05 3.1735e-05 DU -5.55836 720.567 DUDX -1.93436e+07 1.84386e+07 2.29282e+07 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 61618.2814 62488.8929 12812.7408 5501.4830 -73.8642 101587.6560 0.0000 37446.0009 0.0000 281381.1906 0.0000 281381.1906 281381.1906 0.0000 LINE MINIMIZER BRACKET: DX 1.60168e-05 1.57182e-05 DU -163.446 157.888 DUDX -1.93436e+07 49366.5 1.84386e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.12528e+08 TO 112528 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 60899.0015 62320.1952 12524.1607 5500.4945 -73.8119 100850.7991 0.0000 37447.3816 0.0000 279468.2206 0.0000 279468.2206 279468.2206 0.0000 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 60219.1396 62159.3484 12854.9513 5518.6391 -73.7582 100205.9254 0.0000 37448.7688 0.0000 278333.0144 0.0000 278333.0144 278333.0144 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 6.70495e+07 TO 67049.5 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 59954.8199 62061.9858 12036.3361 5448.2917 -73.8270 99550.0462 0.0000 37449.1827 0.0000 276426.8354 0.0000 276426.8354 276426.8354 0.0000 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 59718.8460 61973.5612 12288.9658 5434.4620 -73.8993 99242.8479 0.0000 37449.6073 0.0000 276034.3908 0.0000 276034.3908 276034.3908 0.0000 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 59514.6474 61908.0272 13153.7198 5463.4207 -73.9759 99319.8523 0.0000 37450.0422 0.0000 276735.7337 0.0000 276735.7337 276735.7337 0.0000 LINE MINIMIZER BRACKET: DX 4.16651e-05 4.16651e-05 DU -392.445 701.343 DUDX -2.5399e+07 4.6399e+06 2.90994e+07 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 59755.7199 61986.8374 12195.6254 5433.5508 -73.8871 99269.6270 0.0000 37449.5366 0.0000 276017.0100 0.0000 276017.0100 276017.0100 0.0000 LINE MINIMIZER BRACKET: DX 3.47897e-05 6.87541e-06 DU -409.825 17.3808 DUDX -2.5399e+07 386806 4.6399e+06 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 59774.6994 61993.7868 12154.9692 5433.5354 -73.8810 99286.9095 0.0000 37449.5008 0.0000 276019.5200 0.0000 276019.5200 276019.5200 0.0000 LINE MINIMIZER BRACKET: DX 3.47897e-06 6.87541e-06 DU -2.50999 17.3808 DUDX -1.83899e+06 386806 4.6399e+06 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 59759.0166 61988.0392 12188.2009 5433.5263 -73.8861 99272.4646 0.0000 37449.5303 0.0000 276016.8918 0.0000 276016.8918 276016.8918 0.0000 LINE MINIMIZER BRACKET: DX 2.87186e-06 6.07103e-07 DU -2.62822 0.118225 DUDX -1.83899e+06 2299.31 386806 LINE MINIMIZER REDUCING GRADIENT FROM 4.18565e+07 TO 41856.5 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 59079.2362 61893.5017 12010.6875 5425.0006 -73.9665 98492.5300 0.0000 37450.5197 0.0000 274277.5092 0.0000 274277.5092 274277.5092 0.0000 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 58477.6838 61829.8516 12906.4720 5484.5310 -74.0506 98053.8679 0.0000 37451.5322 0.0000 274129.8878 0.0000 274129.8878 274129.8878 0.0000 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 57957.8522 61792.5078 15093.2506 5634.7702 -74.1383 97976.7086 0.0000 37452.5655 0.0000 275833.5166 0.0000 275833.5166 275833.5166 0.0000 LINE MINIMIZER BRACKET: DX 6.21645e-05 6.21645e-05 DU -147.621 1703.63 DUDX -1.49462e+07 1.15079e+07 4.02939e+07 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 58717.3438 61852.4853 12402.9137 5450.3054 -74.0153 98194.1032 0.0000 37451.1100 0.0000 273994.2460 0.0000 273994.2460 273994.2460 0.0000 LINE MINIMIZER BRACKET: DX 3.6399e-05 2.57655e-05 DU -283.263 135.642 DUDX -1.49462e+07 -513357 1.15079e+07 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 58692.7562 61849.9925 12443.9947 5453.0474 -74.0188 98177.3936 0.0000 37451.1520 0.0000 273994.3175 0.0000 273994.3175 273994.3175 0.0000 LINE MINIMIZER BRACKET: DX 3.6399e-05 2.57655e-06 DU -283.263 0.0714847 DUDX -1.49462e+07 -513357 572134 LINE MINIMIZER REDUCING GRADIENT FROM 6.09417e+07 TO 60941.7 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 57962.1251 61703.3213 12116.3331 5476.6869 -74.0044 97387.8401 0.0000 37452.5919 0.0000 272024.8940 0.0000 272024.8940 272024.8940 0.0000 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 57298.9726 61594.2466 12479.9828 5553.5953 -73.9948 96844.2475 0.0000 37454.0531 0.0000 271151.1029 0.0000 271151.1029 271151.1029 0.0000 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 56703.5281 61509.3656 14551.4508 5735.9971 -73.9885 96557.6184 0.0000 37455.5349 0.0000 272439.5063 0.0000 272439.5063 272439.5063 0.0000 LINE MINIMIZER BRACKET: DX 3.99835e-05 3.99835e-05 DU -873.791 1288.4 DUDX -3.82647e+07 3.44765e+06 4.686e+07 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 57362.2533 61603.7828 12375.4159 5542.1946 -73.9956 96887.6543 0.0000 37453.9060 0.0000 271151.2114 0.0000 271151.2114 271151.2114 0.0000 LINE MINIMIZER BRACKET: DX 3.99835e-06 3.99835e-05 DU -0.108437 1288.4 DUDX -3.42132e+06 3.44765e+06 4.686e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.11559e+08 TO 111559 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 56644.7825 61415.8414 12521.0130 5601.9230 -74.0262 96000.3503 0.0000 37455.8231 0.0000 269565.7071 0.0000 269565.7071 269565.7071 0.0000 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 55990.4409 61259.0246 13440.9879 5705.1016 -74.0530 95272.3703 0.0000 37457.7577 0.0000 269051.6301 0.0000 269051.6301 269051.6301 0.0000 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 55399.3595 61144.2497 14794.1814 5850.3543 -74.0760 94719.5278 0.0000 37459.7091 0.0000 269293.3059 0.0000 269293.3059 269293.3059 0.0000 LINE MINIMIZER BRACKET: DX 2.70985e-05 2.70985e-05 DU -514.077 241.676 DUDX -2.82558e+07 -6.93756e+06 2.26673e+07 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 55855.6927 61230.3345 13692.6743 5732.7221 -74.0583 95135.6578 0.0000 37458.1832 0.0000 269031.2063 0.0000 269031.2063 269031.2063 0.0000 LINE MINIMIZER BRACKET: DX 5.92829e-06 2.11702e-05 DU -20.4238 262.1 DUDX -6.93756e+06 146660 2.26673e+07 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 55869.0313 61233.1130 13666.3102 5729.8517 -74.0578 95148.9472 0.0000 37458.1407 0.0000 269031.3363 0.0000 269031.3363 269031.3363 0.0000 LINE MINIMIZER BRACKET: DX 5.92829e-07 2.11702e-05 DU -0.130048 262.1 DUDX -584840 146660 2.26673e+07 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 55858.3626 61230.8895 13687.3706 5732.1451 -74.0582 95138.3133 0.0000 37458.1747 0.0000 269031.1975 0.0000 269031.1975 269031.1975 0.0000 LINE MINIMIZER BRACKET: DX 4.74062e-07 1.18767e-07 DU -0.138777 0.00872919 DUDX -584840 -127.063 146660 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.72553e+08 TO 172553 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 55771.6666 61119.9933 12298.7767 5578.2062 -74.0216 94666.3176 0.0000 37458.3587 0.0000 266819.2975 0.0000 266819.2975 266819.2975 0.0000 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 55689.0162 61017.7211 12027.0527 5509.1758 -73.9866 94360.5755 0.0000 37458.5557 0.0000 265988.1104 0.0000 265988.1104 265988.1104 0.0000 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 55616.5428 60943.5440 12109.5749 5482.0092 -73.9534 94196.2423 0.0000 37458.7666 0.0000 265732.7265 0.0000 265732.7265 265732.7265 0.0000 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 55563.3795 60900.2404 12348.8209 5477.1555 -73.9220 94180.6806 0.0000 37458.9919 0.0000 265855.3467 0.0000 265855.3467 265855.3467 0.0000 LINE MINIMIZER BRACKET: DX 1.83421e-05 1.83421e-05 DU -255.384 122.62 DUDX -2.63774e+07 -2.99818e+06 1.62995e+07 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 55606.7965 60934.8791 12138.4413 5480.1144 -73.9484 94183.4716 0.0000 37458.8006 0.0000 265728.5551 0.0000 265728.5551 265728.5551 0.0000 LINE MINIMIZER BRACKET: DX 2.83956e-06 1.55025e-05 DU -4.17133 126.792 DUDX -2.99818e+06 49981.7 1.62995e+07 LINE MINIMIZER REDUCING GRADIENT FROM 3.2327e+07 TO 32327 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 55095.3814 60808.9646 11860.4920 5438.5737 -73.9126 93545.6628 0.0000 37459.7722 0.0000 264134.9342 0.0000 264134.9342 264134.9342 0.0000 LDB: ============= START OF LOAD BALANCING ============== 14.0714 LDB: ============== END OF LOAD BALANCING =============== 14.0715 LDB: =============== DONE WITH MIGRATION ================ 14.0716 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 0.0450742 s/step 0.521692 days/ns 95.2031 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 54651.6534 60712.6717 12279.6610 5458.6859 -73.8763 93312.8234 0.0000 37460.7524 0.0000 263802.3715 0.0000 263802.3715 263802.3715 0.0000 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 54277.2179 60649.6488 13295.4808 5517.4599 -73.8399 93620.9294 0.0000 37461.7411 0.0000 264748.6380 0.0000 264748.6380 264748.6380 0.0000 LINE MINIMIZER BRACKET: DX 7.71206e-05 7.71206e-05 DU -332.563 946.266 DUDX -1.16971e+07 3.39858e+06 2.18906e+07 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 54743.5921 60730.9522 12137.6285 5450.7171 -73.8843 93325.3086 0.0000 37460.5356 0.0000 263774.8498 0.0000 263774.8498 263774.8498 0.0000 LINE MINIMIZER BRACKET: DX 6.0125e-05 1.69956e-05 DU -360.084 27.5218 DUDX -1.16971e+07 -131481 3.39858e+06 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 54734.2482 60729.0498 12150.5310 5451.4291 -73.8835 93322.9877 0.0000 37460.5572 0.0000 263774.9196 0.0000 263774.9196 263774.9196 0.0000 LINE MINIMIZER BRACKET: DX 6.0125e-05 1.69956e-06 DU -360.084 0.0698022 DUDX -1.16971e+07 -131481 213938 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 54740.0282 60730.2255 12142.5105 5450.9861 -73.8840 93324.3970 0.0000 37460.5439 0.0000 263774.8072 0.0000 263774.8072 263774.8072 0.0000 LINE MINIMIZER BRACKET: DX 6.47518e-07 1.05205e-06 DU -0.0425655 0.112368 DUDX -131481 -71.6656 213938 LINE MINIMIZER REDUCING GRADIENT FROM 3.93033e+07 TO 39303.3 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 53972.8399 60587.3066 12037.4277 5478.5303 -73.7893 92538.6587 0.0000 37462.2501 0.0000 262003.2240 0.0000 262003.2240 262003.2240 0.0000 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 53300.7420 60483.4316 12858.9919 5575.0714 -73.6928 92084.2538 0.0000 37463.9761 0.0000 261692.7740 0.0000 261692.7740 261692.7740 0.0000 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 52725.9774 60412.0948 14536.7341 5722.4036 -73.5930 92050.1819 0.0000 37465.7202 0.0000 262839.5190 0.0000 262839.5190 262839.5190 0.0000 LINE MINIMIZER BRACKET: DX 6.52167e-05 6.52167e-05 DU -310.45 1146.74 DUDX -1.59176e+07 6.55653e+06 2.83458e+07 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 53485.5824 60509.9392 12527.4407 5540.7829 -73.7210 92177.9157 0.0000 37463.4740 0.0000 261631.4139 0.0000 261631.4139 261631.4139 0.0000 LINE MINIMIZER BRACKET: DX 4.63247e-05 1.8892e-05 DU -371.81 61.3601 DUDX -1.59176e+07 -59936.2 6.55653e+06 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 53466.7343 60507.1645 12557.1540 5543.9963 -73.7182 92167.0689 0.0000 37463.5242 0.0000 261631.9240 0.0000 261631.9240 261631.9240 0.0000 LINE MINIMIZER BRACKET: DX 4.63247e-05 1.8892e-06 DU -371.81 0.51018 DUDX -1.59176e+07 -59936.2 600181 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 53483.6940 60509.6604 12530.3774 5541.1020 -73.7207 92176.8166 0.0000 37463.4791 0.0000 261631.4088 0.0000 261631.4088 261631.4088 0.0000 LINE MINIMIZER BRACKET: DX 1.8892e-07 1.70028e-06 DU -0.00507904 0.515259 DUDX -59936.2 6035.01 600181 LINE MINIMIZER REDUCING GRADIENT FROM 7.7517e+07 TO 77517 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 52655.7845 60262.3914 12308.7046 5446.9913 -73.6130 91122.9778 0.0000 37465.7423 0.0000 259188.9789 0.0000 259188.9789 259188.9789 0.0000 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 51940.2110 60048.4640 13412.5760 5495.6807 -73.5087 90444.8198 0.0000 37468.0193 0.0000 258736.2621 0.0000 258736.2621 258736.2621 0.0000 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 51343.3751 59875.4836 16608.2430 5637.4905 -73.4067 90114.2558 0.0000 37470.3095 0.0000 260975.7509 0.0000 260975.7509 260975.7509 0.0000 LINE MINIMIZER BRACKET: DX 4.53487e-05 4.53487e-05 DU -452.717 2239.49 DUDX -3.19338e+07 1.75598e+07 4.21876e+07 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 52155.7797 60112.3078 12895.0027 5473.6156 -73.5416 90624.4030 0.0000 37467.2920 0.0000 258654.8592 0.0000 258654.8592 258654.8592 0.0000 LINE MINIMIZER BRACKET: DX 3.08928e-05 1.44559e-05 DU -534.12 81.4029 DUDX -3.19338e+07 -3.23367e+06 1.75598e+07 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 52115.5751 60100.3399 12973.7109 5477.1418 -73.5356 90589.1066 0.0000 37467.4246 0.0000 258649.7632 0.0000 258649.7632 258649.7632 0.0000 LINE MINIMIZER BRACKET: DX 2.6366e-06 1.18193e-05 DU -5.09602 86.4989 DUDX -3.23367e+06 -589174 1.75598e+07 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 52097.6800 60095.0215 13010.7383 5478.7757 -73.5329 90573.6509 0.0000 37467.4840 0.0000 258649.8175 0.0000 258649.8175 258649.8175 0.0000 LINE MINIMIZER BRACKET: DX 2.6366e-06 1.18193e-06 DU -5.09602 0.0543202 DUDX -3.23367e+06 -589174 692797 LINE MINIMIZER REDUCING GRADIENT FROM 2.19102e+08 TO 219102 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 51771.6774 59946.0395 13241.4720 5496.7688 -73.5075 90146.2377 0.0000 37468.5710 0.0000 257997.2589 0.0000 257997.2589 257997.2589 0.0000 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 51471.4718 59801.1964 13590.3339 5509.3797 -73.4806 89778.9920 0.0000 37469.6686 0.0000 257547.5618 0.0000 257547.5618 257547.5618 0.0000 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 51198.4263 59667.2191 14058.4139 5531.6142 -73.4520 89471.3832 0.0000 37470.7760 0.0000 257324.3806 0.0000 257324.3806 257324.3806 0.0000 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 50954.6856 59547.1525 14553.4573 5556.5682 -73.4219 89225.7465 0.0000 37471.8925 0.0000 257236.0807 0.0000 257236.0807 257236.0807 0.0000 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 50742.9670 59442.9316 15029.2119 5580.9421 -73.3903 89047.4684 0.0000 37473.0178 0.0000 257243.1484 0.0000 257243.1484 257243.1484 0.0000 LINE MINIMIZER BRACKET: DX 1.24387e-05 1.24387e-05 DU -88.2999 7.06771 DUDX -1.14973e+07 -3.17175e+06 4.48407e+06 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 50860.8267 59500.9626 14758.2941 5567.0321 -73.4086 89141.4888 0.0000 37472.3687 0.0000 257227.5644 0.0000 257227.5644 257227.5644 0.0000 LINE MINIMIZER BRACKET: DX 5.27447e-06 7.16426e-06 DU -8.51629 15.584 DUDX -3.17175e+06 -47928.7 4.48407e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.37493e+08 TO 137493 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 50542.5634 59325.0930 13936.5886 5490.5247 -73.3786 88609.4865 0.0000 37473.6066 0.0000 255304.4842 0.0000 255304.4842 255304.4842 0.0000 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 50258.8444 59171.3212 13578.7921 5475.4389 -73.3467 88195.0075 0.0000 37474.8501 0.0000 254080.9075 0.0000 254080.9075 254080.9075 0.0000 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 50012.9549 59044.9895 13394.3530 5482.0001 -73.3132 87912.3060 0.0000 37476.0983 0.0000 253249.3885 0.0000 253249.3885 253249.3885 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 5.43361e+07 TO 54336.1 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 49787.1757 58980.7818 12761.9907 5473.1266 -73.3416 87133.0316 0.0000 37476.3084 0.0000 251539.0733 0.0000 251539.0733 251539.0733 0.0000 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 49588.3047 58933.1420 12417.5676 5478.6397 -73.3663 86601.6992 0.0000 37476.5151 0.0000 250422.5020 0.0000 250422.5020 250422.5020 0.0000 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 49415.9752 58902.5634 12312.5316 5504.0371 -73.3870 86262.8838 0.0000 37476.7180 0.0000 249801.3220 0.0000 249801.3220 249801.3220 0.0000 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 49271.5852 58888.0756 12496.2085 5566.6217 -73.4038 86090.0620 0.0000 37476.9174 0.0000 249716.0666 0.0000 249716.0666 249716.0666 0.0000 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 49157.9046 58886.4755 13052.9062 5690.7769 -73.4165 86075.3409 0.0000 37477.1144 0.0000 250267.1022 0.0000 250267.1022 250267.1022 0.0000 LINE MINIMIZER BRACKET: DX 4.06173e-05 4.06173e-05 DU -85.2554 551.036 DUDX -8.99093e+06 5.18975e+06 2.24915e+07 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 49319.6370 58891.5410 12393.4248 5538.5840 -73.3983 86133.3953 0.0000 37476.8468 0.0000 249680.0306 0.0000 249680.0306 249680.0306 0.0000 LINE MINIMIZER BRACKET: DX 2.61571e-05 1.44602e-05 DU -121.291 36.036 DUDX -8.99093e+06 -140700 5.18975e+06 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 49314.6612 58891.1149 12401.7373 5541.0667 -73.3989 86128.1649 0.0000 37476.8538 0.0000 249680.2000 0.0000 249680.2000 249680.2000 0.0000 LINE MINIMIZER BRACKET: DX 2.61571e-05 1.44602e-06 DU -121.291 0.16935 DUDX -8.99093e+06 -140700 375534 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 49318.2755 58891.4229 12395.6511 5539.2548 -73.3985 86131.9482 0.0000 37476.8487 0.0000 249680.0028 0.0000 249680.0028 249680.0028 0.0000 LINE MINIMIZER BRACKET: DX 3.94577e-07 1.05145e-06 DU -0.0278088 0.197159 DUDX -140700 -168.804 375534 LINE MINIMIZER REDUCING GRADIENT FROM 4.92839e+07 TO 49283.9 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 49169.0278 58805.5012 11839.3433 5552.1215 -73.4225 85791.6116 0.0000 37477.1744 0.0000 248561.3573 0.0000 248561.3573 248561.3573 0.0000 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 49053.2466 58733.6410 11775.9516 5617.7682 -73.4472 85595.2987 0.0000 37477.5047 0.0000 248179.9636 0.0000 248179.9636 248179.9636 0.0000 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 48972.5357 58675.3121 12209.5241 5754.5198 -73.4732 85575.8164 0.0000 37477.8407 0.0000 248592.0756 0.0000 248592.0756 248592.0756 0.0000 LINE MINIMIZER BRACKET: DX 3.36883e-05 3.36883e-05 DU -381.394 412.112 DUDX -2.20172e+07 -344121 2.60171e+07 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 49043.5610 58727.2435 11795.4086 5627.7811 -73.4497 85584.6276 0.0000 37477.5382 0.0000 248182.7103 0.0000 248182.7103 248182.7103 0.0000 LINE MINIMIZER BRACKET: DX 3.36883e-05 3.36883e-06 DU -381.394 2.74668 DUDX -2.20172e+07 -344121 1.98362e+06 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 49051.7871 58732.6830 11778.5319 5619.2091 -73.4476 85593.6039 0.0000 37477.5097 0.0000 248179.8771 0.0000 248179.8771 248179.8771 0.0000 LINE MINIMIZER BRACKET: DX 4.99933e-07 2.8689e-06 DU -0.0864684 2.83314 DUDX -344121 -2011.09 1.98362e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.86918e+07 TO 38691.8 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 48786.1442 58566.7443 11829.1192 5513.9983 -73.4520 85030.2687 0.0000 37478.1957 0.0000 247131.0186 0.0000 247131.0186 247131.0186 0.0000 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 48568.3467 58410.8387 12978.4045 5537.6424 -73.4619 84700.6597 0.0000 37478.8882 0.0000 247601.3184 0.0000 247601.3184 247601.3184 0.0000 LINE MINIMIZER BRACKET: DX 4.70517e-05 4.70517e-05 DU -1048.86 470.3 DUDX -3.86918e+07 -7.44606e+06 2.79957e+07 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 48735.5708 58532.4641 11966.8334 5510.9443 -73.4536 84939.9238 0.0000 37478.3429 0.0000 247090.6257 0.0000 247090.6257 247090.6257 0.0000 LINE MINIMIZER BRACKET: DX 1.00436e-05 3.70081e-05 DU -40.3928 510.693 DUDX -7.44606e+06 -521857 2.79957e+07 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 48717.4879 58519.9576 12030.7793 5511.1660 -73.4543 84909.3048 0.0000 37478.3973 0.0000 247093.6387 0.0000 247093.6387 247093.6387 0.0000 LINE MINIMIZER BRACKET: DX 1.00436e-05 3.70081e-06 DU -40.3928 3.01295 DUDX -7.44606e+06 -521857 2.16461e+06 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 48732.0156 58530.0159 11978.7391 5510.9350 -73.4537 84933.8300 0.0000 37478.3536 0.0000 247090.4356 0.0000 247090.4356 247090.4356 0.0000 LINE MINIMIZER BRACKET: DX 7.22796e-07 2.97801e-06 DU -0.190142 3.20309 DUDX -521857 -3916.32 2.16461e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.70523e+07 TO 67052.3 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 48424.8970 58355.2110 12286.0095 5513.1887 -73.4446 84354.0890 0.0000 37479.1159 0.0000 246339.0665 0.0000 246339.0665 246339.0665 0.0000 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 48164.3653 58196.7031 12940.3273 5514.4628 -73.4399 83923.9513 0.0000 37479.8838 0.0000 246146.2536 0.0000 246146.2536 246146.2536 0.0000 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 47952.1041 58062.5134 13777.8420 5532.4210 -73.4397 83635.6913 0.0000 37480.6584 0.0000 246367.7905 0.0000 246367.7905 246367.7905 0.0000 LINE MINIMIZER BRACKET: DX 2.69438e-05 2.69438e-05 DU -192.813 221.537 DUDX -1.03466e+07 -1.81858e+06 2.12823e+07 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 48140.9329 58182.2057 13010.0184 5515.0318 -73.4396 83888.7328 0.0000 37479.9609 0.0000 246143.4430 0.0000 246143.4430 246143.4430 0.0000 LINE MINIMIZER BRACKET: DX 2.69438e-06 2.42495e-05 DU -2.81065 224.348 DUDX -1.81858e+06 -245784 2.12823e+07 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 48120.2578 58169.3693 13074.5081 5515.7138 -73.4395 83858.2398 0.0000 37480.0304 0.0000 246144.6797 0.0000 246144.6797 246144.6797 0.0000 LINE MINIMIZER BRACKET: DX 2.69438e-06 2.42495e-06 DU -2.81065 1.23671 DUDX -1.81858e+06 -245784 1.28419e+06 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 48137.5443 58180.1049 13020.3836 5515.1312 -73.4396 83883.6968 0.0000 37479.9722 0.0000 246143.3935 0.0000 246143.3935 246143.3935 0.0000 LINE MINIMIZER BRACKET: DX 3.94304e-07 2.03064e-06 DU -0.0494544 1.28616 DUDX -245784 -4505.56 1.28419e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.4012e+07 TO 84012 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 47855.9350 57986.3532 13062.7304 5471.6615 -73.4018 83332.1766 0.0000 37480.9290 0.0000 245116.3840 0.0000 245116.3840 245116.3840 0.0000 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 47637.1386 57816.0213 13297.5877 5469.8134 -73.3640 82949.4437 0.0000 37481.8925 0.0000 244578.5332 0.0000 244578.5332 244578.5332 0.0000 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 47482.6433 57673.3429 13530.5657 5488.3898 -73.3264 82747.7646 0.0000 37482.8621 0.0000 244332.2420 0.0000 244332.2420 244332.2420 0.0000 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 47393.9693 57556.8349 13916.5872 5530.5348 -73.2892 82758.8692 0.0000 37483.8388 0.0000 244567.3449 0.0000 244567.3449 244567.3449 0.0000 LINE MINIMIZER BRACKET: DX 2.21256e-05 2.21256e-05 DU -246.291 235.103 DUDX -1.90451e+07 -2.04124e+06 2.71725e+07 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 47470.7896 57660.5563 13559.0783 5491.4047 -73.3227 82738.5831 0.0000 37482.9594 0.0000 244330.0489 0.0000 244330.0489 244330.0489 0.0000 LINE MINIMIZER BRACKET: DX 2.21256e-06 1.9913e-05 DU -2.1931 237.296 DUDX -2.04124e+06 74582.9 2.71725e+07 LINE MINIMIZER REDUCING GRADIENT FROM 9.95876e+07 TO 99587.6 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 47247.2524 57481.9522 12881.7080 5469.5292 -73.2549 82440.1770 0.0000 37484.1126 0.0000 242931.4765 0.0000 242931.4765 242931.4765 0.0000 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 47088.0426 57323.6890 13297.9692 5520.2982 -73.1862 82321.3711 0.0000 37485.2785 0.0000 242963.4624 0.0000 242963.4624 242963.4624 0.0000 LINE MINIMIZER BRACKET: DX 1.94307e-05 1.94307e-05 DU -1398.57 31.9859 DUDX -9.95876e+07 -4.17933e+07 5.49359e+07 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 47162.5231 57403.3929 12892.9953 5481.6445 -73.2219 82359.0943 0.0000 37484.6719 0.0000 242711.1001 0.0000 242711.1001 242711.1001 0.0000 LINE MINIMIZER BRACKET: DX 9.34718e-06 1.00835e-05 DU -220.376 252.362 DUDX -4.17933e+07 -3.15997e+06 5.49359e+07 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 47154.2805 57395.1944 12912.3740 5484.1690 -73.2184 82352.9322 0.0000 37484.7324 0.0000 242710.4642 0.0000 242710.4642 242710.4642 0.0000 LINE MINIMIZER BRACKET: DX 1.00835e-06 9.07516e-06 DU -0.635901 252.998 DUDX -3.15997e+06 1.93544e+06 5.49359e+07 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 47157.3683 57398.2801 12904.5808 5483.1850 -73.2197 82355.1954 0.0000 37484.7096 0.0000 242710.0995 0.0000 242710.0995 242710.0995 0.0000 LINE MINIMIZER BRACKET: DX 6.28081e-07 3.80271e-07 DU -1.0006 0.364697 DUDX -3.15997e+06 -12060.6 1.93544e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.89887e+08 TO 289887 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 46981.6087 57255.3975 12718.9945 5465.5897 -73.1821 82087.4615 0.0000 37485.5974 0.0000 241921.4672 0.0000 241921.4672 241921.4672 0.0000 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 46839.8762 57123.0441 12875.6146 5488.1756 -73.1433 81918.4646 0.0000 37486.4955 0.0000 241658.5272 0.0000 241658.5272 241658.5272 0.0000 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 46733.4905 57007.7800 13129.5012 5522.4330 -73.1036 81870.4414 0.0000 37487.4046 0.0000 241677.9471 0.0000 241677.9471 241677.9471 0.0000 LINE MINIMIZER BRACKET: DX 9.12678e-06 9.12678e-06 DU -262.94 19.4199 DUDX -3.98048e+07 -1.48946e+07 2.02459e+07 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 46788.8832 57070.4074 12972.1107 5501.8351 -73.1260 81880.7075 0.0000 37486.8919 0.0000 241627.7098 0.0000 241627.7098 241627.7098 0.0000 LINE MINIMIZER BRACKET: DX 3.99297e-06 5.13382e-06 DU -30.8174 50.2373 DUDX -1.48946e+07 -324920 2.02459e+07 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 46782.8247 57063.8866 12986.1184 5503.7456 -73.1238 81877.6519 0.0000 37486.9430 0.0000 241628.0463 0.0000 241628.0463 241628.0463 0.0000 LINE MINIMIZER BRACKET: DX 3.99297e-06 5.13382e-07 DU -30.8174 0.336506 DUDX -1.48946e+07 -324920 1.6393e+06 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 46787.8714 57069.3229 12974.4060 5502.1493 -73.1256 81880.1716 0.0000 37486.9003 0.0000 241627.6959 0.0000 241627.6959 241627.6959 0.0000 LINE MINIMIZER BRACKET: DX 8.50723e-08 4.28309e-07 DU -0.0139106 0.350417 DUDX -324920 -812.998 1.6393e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.17991e+07 TO 91799.1 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 46397.8319 56902.1798 12350.5456 5462.0576 -73.1426 81057.3877 0.0000 37488.0749 0.0000 239584.9349 0.0000 239584.9349 239584.9349 0.0000 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 46045.9645 56753.4107 12173.5888 5444.4118 -73.1565 80514.5630 0.0000 37489.2549 0.0000 238348.0372 0.0000 238348.0372 238348.0372 0.0000 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 45739.4220 56622.1387 12312.8027 5445.3609 -73.1674 80261.9338 0.0000 37490.4405 0.0000 237798.9312 0.0000 237798.9312 237798.9312 0.0000 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 45484.0810 56507.4271 12694.7817 5460.6612 -73.1750 80373.8257 0.0000 37491.6317 0.0000 237939.2334 0.0000 237939.2334 237939.2334 0.0000 LINE MINIMIZER BRACKET: DX 2.73295e-05 2.73295e-05 DU -549.106 140.302 DUDX -3.23054e+07 -7.81439e+06 1.86376e+07 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 45656.7345 56585.7929 12405.5012 5448.6486 -73.1701 80251.5926 0.0000 37490.7993 0.0000 237765.8990 0.0000 237765.8990 237765.8990 0.0000 LINE MINIMIZER BRACKET: DX 8.24688e-06 1.90826e-05 DU -33.0322 173.334 DUDX -7.81439e+06 -160166 1.86376e+07 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 45638.2816 56577.5945 12429.9582 5449.5826 -73.1706 80254.1838 0.0000 37490.8824 0.0000 237767.3124 0.0000 237767.3124 237767.3124 0.0000 LINE MINIMIZER BRACKET: DX 8.24688e-06 1.90826e-06 DU -33.0322 1.41342 DUDX -7.81439e+06 -160166 1.64384e+06 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 45654.8776 56584.9695 12407.8976 5448.7391 -73.1701 80251.7643 0.0000 37490.8076 0.0000 237765.8856 0.0000 237765.8856 237765.8856 0.0000 LINE MINIMIZER BRACKET: DX 1.90826e-07 1.71743e-06 DU -0.0133508 1.42677 DUDX -160166 19630.1 1.64384e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.2419e+07 TO 62419 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 44964.6899 56375.1114 12053.3479 5442.7466 -73.1035 79125.9357 0.0000 37492.6616 0.0000 235381.3896 0.0000 235381.3896 235381.3896 0.0000 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 44389.9080 56208.1118 11996.7397 5456.3525 -73.0420 78438.5558 0.0000 37494.5254 0.0000 233911.1513 0.0000 233911.1513 233911.1513 0.0000 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 43939.9183 56084.5413 12175.9376 5487.7838 -72.9853 78114.7373 0.0000 37496.3990 0.0000 233226.3318 0.0000 233226.3318 233226.3318 0.0000 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 43621.3721 56003.0915 12559.8898 5537.3570 -72.9332 78163.2199 0.0000 37498.2829 0.0000 233310.2799 0.0000 233310.2799 233310.2799 0.0000 LINE MINIMIZER BRACKET: DX 4.65967e-05 4.65967e-05 DU -684.819 83.9481 DUDX -2.2932e+07 -6.51147e+06 1.03154e+07 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 43799.1899 56047.6973 12303.4916 5504.9726 -72.9644 78086.7225 0.0000 37497.1357 0.0000 233166.2452 0.0000 233166.2452 233166.2452 0.0000 LINE MINIMIZER BRACKET: DX 1.82492e-05 2.83475e-05 DU -60.0866 144.035 DUDX -6.51147e+06 -57228.4 1.03154e+07 LINE MINIMIZER REDUCING GRADIENT FROM 5.75687e+07 TO 57568.7 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 43326.4119 55900.0568 11902.4770 5528.4889 -72.8382 77011.1315 0.0000 37499.1852 0.0000 231094.9131 0.0000 231094.9131 231094.9131 0.0000 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 42973.9383 55788.6711 11728.3635 5588.3848 -72.7195 76278.7308 0.0000 37501.2497 0.0000 229786.6187 0.0000 229786.6187 229786.6187 0.0000 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 42743.5522 55710.8911 11902.5323 5710.6604 -72.6063 75811.0572 0.0000 37503.3300 0.0000 229309.4168 0.0000 229309.4168 229309.4168 0.0000 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 42637.3523 55658.0130 12895.9847 5961.1072 -72.4976 75636.1926 0.0000 37505.4265 0.0000 230221.5785 0.0000 230221.5785 230221.5785 0.0000 LINE MINIMIZER BRACKET: DX 4.43926e-05 4.43926e-05 DU -477.202 912.162 DUDX -2.11459e+07 2.1754e+06 3.75493e+07 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 42761.0405 55717.3516 11858.2515 5693.9916 -72.6174 75845.6718 0.0000 37503.1212 0.0000 229306.8108 0.0000 229306.8108 229306.8108 0.0000 LINE MINIMIZER BRACKET: DX 3.99534e-05 4.43926e-06 DU -479.808 2.60596 DUDX -2.11459e+07 -963145 2.1754e+06 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 42755.4748 55715.3172 11871.1228 5699.0336 -72.6140 75834.6149 0.0000 37503.1861 0.0000 229306.1354 0.0000 229306.1354 229306.1354 0.0000 LINE MINIMIZER BRACKET: DX 1.37909e-06 3.06017e-06 DU -0.675443 3.2814 DUDX -963145 -12695.8 2.1754e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.38596e+07 TO 93859.6 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 42413.7949 55579.7103 11713.7974 5618.7547 -72.5042 74976.1173 0.0000 37505.2888 0.0000 227734.9592 0.0000 227734.9592 227734.9592 0.0000 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 42158.2535 55475.0541 11929.7096 5646.7322 -72.3907 74326.8060 0.0000 37507.4065 0.0000 226971.5711 0.0000 226971.5711 226971.5711 0.0000 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 41990.2321 55406.9666 13192.2553 5717.8502 -72.2727 73888.6447 0.0000 37509.5394 0.0000 227633.2156 0.0000 227633.2156 227633.2156 0.0000 LINE MINIMIZER BRACKET: DX 2.69472e-05 2.69472e-05 DU -763.388 661.645 DUDX -3.9597e+07 -1.11799e+07 4.21746e+07 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 42126.1462 55462.2428 12025.3529 5653.0982 -72.3726 74243.8967 0.0000 37507.7391 0.0000 226946.1033 0.0000 226946.1033 226946.1033 0.0000 LINE MINIMIZER BRACKET: DX 4.21551e-06 2.27317e-05 DU -25.4678 687.112 DUDX -1.11799e+07 -358101 4.21746e+07 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 42109.7235 55455.6928 12093.7943 5657.1764 -72.3628 74201.3331 0.0000 37507.9187 0.0000 226953.2760 0.0000 226953.2760 226953.2760 0.0000 LINE MINIMIZER BRACKET: DX 4.21551e-06 2.27317e-06 DU -25.4678 7.1727 DUDX -1.11799e+07 -358101 6.81004e+06 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 42124.4758 55461.5768 12031.6057 5653.4826 -72.3716 74239.5724 0.0000 37507.7571 0.0000 226946.0987 0.0000 226946.0987 226946.0987 0.0000 LINE MINIMIZER BRACKET: DX 2.27317e-07 2.04585e-06 DU -0.00456177 7.17726 DUDX -358101 319248 6.81004e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.62511e+08 TO 162511 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 41881.6170 55351.9607 12112.9849 5669.2657 -72.2974 73720.8006 0.0000 37509.5404 0.0000 226173.8719 0.0000 226173.8719 226173.8719 0.0000 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 41689.6939 55267.2534 12320.7996 5678.0744 -72.2263 73393.8957 0.0000 37511.3370 0.0000 225788.8277 0.0000 225788.8277 225788.8277 0.0000 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 41549.9983 55210.3819 12614.0706 5694.5238 -72.1581 73298.3970 0.0000 37513.1469 0.0000 225808.3603 0.0000 225808.3603 225808.3603 0.0000 LINE MINIMIZER BRACKET: DX 1.43011e-05 1.43011e-05 DU -385.044 19.5326 DUDX -3.58629e+07 -1.48564e+07 1.92541e+07 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 41619.1439 55237.8764 12438.3555 5684.2556 -72.1948 73317.8127 0.0000 37512.1641 0.0000 225737.4133 0.0000 225737.4133 225737.4133 0.0000 LINE MINIMIZER BRACKET: DX 6.54853e-06 7.75259e-06 DU -51.4144 70.947 DUDX -1.48564e+07 -476801 1.92541e+07 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 41611.5237 55234.7771 12454.0030 5685.1300 -72.1911 73312.2519 0.0000 37512.2622 0.0000 225737.7568 0.0000 225737.7568 225737.7568 0.0000 LINE MINIMIZER BRACKET: DX 6.54853e-06 7.75259e-07 DU -51.4144 0.343508 DUDX -1.48564e+07 -476801 1.36773e+06 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 41617.1541 55237.0656 12442.3724 5684.4791 -72.1938 73316.2984 0.0000 37512.1895 0.0000 225737.3652 0.0000 225737.3652 225737.3652 0.0000 LINE MINIMIZER BRACKET: DX 2.00918e-07 5.74341e-07 DU -0.0480796 0.391587 DUDX -476801 -1516.45 1.36773e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.57928e+07 TO 75792.8 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 41230.0317 55080.9680 12042.9585 5618.1325 -72.1486 72494.3219 0.0000 37514.0552 0.0000 223908.3193 0.0000 223908.3193 223908.3193 0.0000 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 40895.7650 54946.7582 11955.8373 5576.9066 -72.1013 71852.7639 0.0000 37515.9337 0.0000 222671.8633 0.0000 222671.8633 222671.8633 0.0000 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 40615.4788 54835.1817 12130.5489 5556.1617 -72.0519 71399.9601 0.0000 37517.8242 0.0000 221983.1035 0.0000 221983.1035 221983.1035 0.0000 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 40390.8274 54746.0208 12538.2389 5552.6283 -72.0005 71175.4075 0.0000 37519.7269 0.0000 221850.8492 0.0000 221850.8492 221850.8492 0.0000 LDB: ============= START OF LOAD BALANCING ============== 18.5176 LDB: ============== END OF LOAD BALANCING =============== 18.5177 LDB: =============== DONE WITH MIGRATION ================ 18.5178 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 0.0444457 s/step 0.514418 days/ns 95.2031 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 40223.7735 54678.8362 13148.5103 5563.8547 -71.9467 71274.9953 0.0000 37521.6402 0.0000 222339.6634 0.0000 222339.6634 222339.6634 0.0000 LINE MINIMIZER BRACKET: DX 2.95102e-05 2.95102e-05 DU -132.254 488.814 DUDX -1.40943e+07 5.47424e+06 2.85365e+07 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 40446.9355 54768.3263 12404.4842 5552.0350 -72.0149 71210.3354 0.0000 37519.2027 0.0000 221829.3042 0.0000 221829.3042 221829.3042 0.0000 LINE MINIMIZER BRACKET: DX 2.13971e-05 8.1131e-06 DU -153.799 21.545 DUDX -1.40943e+07 -126758 5.47424e+06 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 40441.1301 54766.0209 12417.1458 5552.0429 -72.0135 71205.8433 0.0000 37519.2551 0.0000 221829.4247 0.0000 221829.4247 221829.4247 0.0000 LINE MINIMIZER BRACKET: DX 2.13971e-05 8.1131e-07 DU -153.799 0.120416 DUDX -1.40943e+07 -126758 423860 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 40445.5946 54767.7939 12407.3862 5552.0358 -72.0146 71209.2818 0.0000 37519.2148 0.0000 221829.2924 0.0000 221829.2924 221829.2924 0.0000 LINE MINIMIZER BRACKET: DX 1.86859e-07 6.2445e-07 DU -0.0118028 0.132219 DUDX -126758 -119.177 423860 LINE MINIMIZER REDUCING GRADIENT FROM 8.04953e+07 TO 80495.3 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 39976.1644 54553.0255 12192.1286 5513.2880 -71.9871 70013.0592 0.0000 37521.6553 0.0000 219697.3340 0.0000 219697.3340 219697.3340 0.0000 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 39617.1825 54371.1907 12252.1884 5506.3649 -71.9583 69181.2111 0.0000 37524.1141 0.0000 218380.2934 0.0000 218380.2934 218380.2934 0.0000 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 39369.9158 54224.4751 12525.2392 5529.6672 -71.9272 68653.7343 0.0000 37526.5919 0.0000 217757.6964 0.0000 217757.6964 217757.6964 0.0000 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 39235.8697 54114.4401 12983.9982 5581.7641 -71.8927 68445.0802 0.0000 37529.0933 0.0000 217818.3530 0.0000 217818.3530 217818.3530 0.0000 LINE MINIMIZER BRACKET: DX 3.30703e-05 3.30703e-05 DU -622.597 60.6566 DUDX -2.9003e+07 -8.67976e+06 1.27279e+07 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 39300.7785 54174.5342 12693.1107 5547.8376 -71.9134 68525.4215 0.0000 37527.6215 0.0000 217697.3906 0.0000 217697.3906 217697.3906 0.0000 LINE MINIMIZER BRACKET: DX 1.36506e-05 1.94197e-05 DU -60.3058 120.962 DUDX -8.67976e+06 -110702 1.27279e+07 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 39292.5164 54167.9427 12719.5018 5550.8135 -71.9114 68511.7510 0.0000 37527.7683 0.0000 217698.3823 0.0000 217698.3823 217698.3823 0.0000 LINE MINIMIZER BRACKET: DX 1.36506e-05 1.94197e-06 DU -60.3058 0.991672 DUDX -8.67976e+06 -110702 1.13331e+06 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 39299.9346 54173.8693 12695.7221 5548.1309 -71.9132 68524.0013 0.0000 37527.6362 0.0000 217697.3812 0.0000 217697.3812 217697.3812 0.0000 LINE MINIMIZER BRACKET: DX 1.94197e-07 1.74778e-06 DU -0.00941 1.00108 DUDX -110702 13361.3 1.13331e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.70062e+07 TO 57006.2 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 38875.4789 53905.8026 12261.4073 5506.4456 -71.8398 67571.2352 0.0000 37530.4653 0.0000 215578.9951 0.0000 215578.9951 215578.9951 0.0000 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 38561.8317 53685.9539 12372.1774 5527.2738 -71.7588 66891.7531 0.0000 37533.3240 0.0000 214500.5552 0.0000 214500.5552 214500.5552 0.0000 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 38362.5359 53518.7168 12827.0028 5602.0764 -71.6701 66462.0446 0.0000 37536.2119 0.0000 214236.9184 0.0000 214236.9184 214236.9184 0.0000 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 38281.3930 53405.2768 13535.1688 5737.5929 -71.5737 66286.1302 0.0000 37539.1309 0.0000 214713.1191 0.0000 214713.1191 214713.1191 0.0000 LINE MINIMIZER BRACKET: DX 4.817e-05 4.817e-05 DU -263.637 476.201 DUDX -1.34093e+07 2.20596e+06 1.78183e+07 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 38383.9866 53539.4129 12745.1041 5588.0130 -71.6833 66508.5343 0.0000 37535.7952 0.0000 214229.1628 0.0000 214229.1628 214229.1628 0.0000 LINE MINIMIZER BRACKET: DX 4.12511e-05 6.91893e-06 DU -271.392 7.75563 DUDX -1.34093e+07 35154.4 2.20596e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.66079e+07 TO 66607.9 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 38014.6561 53293.2139 12224.2029 5604.9963 -71.5039 65741.6664 0.0000 37538.8266 0.0000 212346.0583 0.0000 212346.0583 212346.0583 0.0000 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 37758.6407 53091.4219 12299.0056 5737.7754 -71.3201 65293.3341 0.0000 37541.8917 0.0000 211650.7494 0.0000 211650.7494 211650.7494 0.0000 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 37618.3284 52923.9798 13203.0580 6281.8847 -71.1311 65134.1650 0.0000 37544.9897 0.0000 212635.2745 0.0000 212635.2745 212635.2745 0.0000 LINE MINIMIZER BRACKET: DX 3.93351e-05 3.93351e-05 DU -695.309 984.525 DUDX -3.24971e+07 -823109 4.47442e+07 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 37739.3574 53073.5271 12341.5896 5766.5644 -71.3014 65264.4041 0.0000 37542.2000 0.0000 211656.3411 0.0000 211656.3411 211656.3411 0.0000 LINE MINIMIZER BRACKET: DX 3.93351e-05 3.93351e-06 DU -695.309 5.59171 DUDX -3.24971e+07 -823109 3.7556e+06 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 37755.0185 53088.1142 12306.1679 5742.6946 -71.3166 65287.8163 0.0000 37541.9483 0.0000 211650.4432 0.0000 211650.4432 211650.4432 0.0000 LINE MINIMIZER BRACKET: DX 7.21201e-07 3.21231e-06 DU -0.306234 5.89795 DUDX -823109 -23408.3 3.7556e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.48997e+07 TO 84899.7 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 37460.1624 52875.9244 12104.2467 5543.6226 -71.1161 64823.2694 0.0000 37544.4192 0.0000 210280.5286 0.0000 210280.5286 210280.5286 0.0000 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 37237.5774 52676.8832 12246.2031 5527.2855 -70.9127 64480.6810 0.0000 37546.9142 0.0000 209644.6317 0.0000 209644.6317 209644.6317 0.0000 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 37088.6831 52502.9235 12489.4416 5549.5904 -70.7068 64260.0200 0.0000 37549.4322 0.0000 209369.3840 0.0000 209369.3840 209369.3840 0.0000 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 37015.2375 52358.0776 12829.4991 5580.8362 -70.4986 64174.1024 0.0000 37551.9731 0.0000 209439.2273 0.0000 209439.2273 209439.2273 0.0000 LINE MINIMIZER BRACKET: DX 2.28731e-05 2.28731e-05 DU -275.248 69.8433 DUDX -1.92584e+07 -4.67878e+06 1.09818e+07 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 37058.4140 52455.9425 12581.8386 5558.2824 -70.6441 64218.8835 0.0000 37550.1985 0.0000 209352.9154 0.0000 209352.9154 209352.9154 0.0000 LINE MINIMIZER BRACKET: DX 6.92019e-06 1.59529e-05 DU -16.4686 86.3118 DUDX -4.67878e+06 -63095.7 1.09818e+07 LINE MINIMIZER REDUCING GRADIENT FROM 7.22509e+07 TO 72250.9 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 36801.1654 52228.2719 12248.0118 5533.8991 -70.4159 63542.2243 0.0000 37552.9373 0.0000 207836.0939 0.0000 207836.0939 207836.0939 0.0000 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 36621.4278 52033.9190 12165.9375 5532.9714 -70.1877 63087.4593 0.0000 37555.7002 0.0000 206927.2275 0.0000 206927.2275 206927.2275 0.0000 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 36521.7627 51874.2730 12283.6186 5549.1187 -69.9594 62807.2449 0.0000 37558.4873 0.0000 206524.5458 0.0000 206524.5458 206524.5458 0.0000 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 36504.7337 51749.9788 12557.3874 5578.8468 -69.7311 62686.4886 0.0000 37561.2987 0.0000 206569.0030 0.0000 206569.0030 206569.0030 0.0000 LINE MINIMIZER BRACKET: DX 2.69744e-05 2.69744e-05 DU -402.682 44.4572 DUDX -2.3838e+07 -6.37856e+06 9.51046e+06 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 36504.9614 51820.6371 12375.7112 5559.4408 -69.8687 62740.3621 0.0000 37559.6015 0.0000 206490.8453 0.0000 206490.8453 206490.8453 0.0000 LINE MINIMIZER BRACKET: DX 1.07179e-05 1.62565e-05 DU -33.7005 78.1577 DUDX -6.37856e+06 56423 9.51046e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.37655e+07 TO 63765.5 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 36229.6697 51615.8367 11986.9296 5551.0026 -69.6645 61965.9855 0.0000 37562.6176 0.0000 204842.3771 0.0000 204842.3771 204842.3771 0.0000 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 36033.1594 51445.5430 11802.7223 5567.3538 -69.4567 61374.8611 0.0000 37565.6621 0.0000 203719.8451 0.0000 203719.8451 203719.8451 0.0000 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 35917.0749 51309.8351 11813.8458 5606.0926 -69.2454 60954.2802 0.0000 37568.7343 0.0000 203100.6175 0.0000 203100.6175 203100.6175 0.0000 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 35882.9116 51208.1667 12018.6823 5666.7506 -69.0311 60703.8689 0.0000 37571.8332 0.0000 202983.1822 0.0000 202983.1822 202983.1822 0.0000 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 35932.0579 51139.2190 12422.7597 5749.6618 -68.8140 60635.0117 0.0000 37574.9593 0.0000 203384.8554 0.0000 203384.8554 203384.8554 0.0000 LINE MINIMIZER BRACKET: DX 3.10378e-05 3.10378e-05 DU -117.435 401.673 DUDX -1.19021e+07 4.42209e+06 2.16357e+07 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 35883.9740 51232.2714 11944.3374 5648.2303 -69.0891 60754.1686 0.0000 37570.9954 0.0000 202964.8881 0.0000 202964.8881 202964.8881 0.0000 LINE MINIMIZER BRACKET: DX 2.26746e-05 8.36318e-06 DU -135.729 18.2942 DUDX -1.19021e+07 -36142.7 4.42209e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.76858e+07 TO 57685.8 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 35580.4635 51026.5835 11601.3381 5625.3925 -68.8834 59887.3045 0.0000 37574.4938 0.0000 201226.6926 0.0000 201226.6926 201226.6926 0.0000 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 35372.9790 50864.3248 11489.8505 5628.6351 -68.6716 59236.7805 0.0000 37578.0328 0.0000 200101.9311 0.0000 200101.9311 200101.9311 0.0000 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 35262.9206 50740.3844 11611.6424 5657.8146 -68.4542 58793.8306 0.0000 37581.6127 0.0000 199579.7512 0.0000 199579.7512 199579.7512 0.0000 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 35252.3455 50647.3513 11975.6152 5722.8487 -68.2314 58573.8301 0.0000 37585.2336 0.0000 199688.9931 0.0000 199688.9931 199688.9931 0.0000 LINE MINIMIZER BRACKET: DX 3.82029e-05 3.82029e-05 DU -522.18 109.242 DUDX -2.1546e+07 -5.72771e+06 1.20653e+07 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 35248.2119 50705.4258 11704.9837 5674.6100 -68.3805 58694.1563 0.0000 37582.8156 0.0000 199541.8229 0.0000 199541.8229 199541.8229 0.0000 LINE MINIMIZER BRACKET: DX 1.27407e-05 2.54622e-05 DU -37.9283 147.17 DUDX -5.72771e+06 -180376 1.20653e+07 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 35246.6065 50698.8615 11726.8843 5678.4937 -68.3657 58677.2815 0.0000 37583.0567 0.0000 199542.8185 0.0000 199542.8185 199542.8185 0.0000 LINE MINIMIZER BRACKET: DX 1.27407e-05 2.54622e-06 DU -37.9283 0.995576 DUDX -5.72771e+06 -180376 964629 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 35247.9289 50704.3795 11708.3679 5675.2106 -68.3781 58691.4241 0.0000 37582.8536 0.0000 199541.7866 0.0000 199541.7866 199541.7866 0.0000 LINE MINIMIZER BRACKET: DX 4.01902e-07 2.14431e-06 DU -0.0363456 1.03192 DUDX -180376 -564.986 964629 LINE MINIMIZER REDUCING GRADIENT FROM 5.46761e+07 TO 54676.1 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 34854.3054 50456.7363 11922.7734 5719.6925 -68.1378 57698.8583 0.0000 37587.2357 0.0000 198171.4640 0.0000 198171.4640 198171.4640 0.0000 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 34603.0096 50267.6046 12644.1897 5860.0485 -67.8845 57047.5038 0.0000 37591.6869 0.0000 197946.1585 0.0000 197946.1585 197946.1585 0.0000 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 34502.6615 50145.2430 13628.7909 6037.0142 -67.6181 56750.7433 0.0000 37596.2077 0.0000 198593.0423 0.0000 198593.0423 198593.0423 0.0000 LINE MINIMIZER BRACKET: DX 4.78131e-05 4.78131e-05 DU -225.306 646.884 DUDX -1.39074e+07 4.41477e+06 2.25636e+07 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 34650.2820 50307.4034 12446.1047 5820.2508 -67.9469 57173.9838 0.0000 37590.6039 0.0000 197920.6817 0.0000 197920.6817 197920.6817 0.0000 LINE MINIMIZER BRACKET: DX 3.62494e-05 1.15637e-05 DU -250.782 25.4768 DUDX -1.39074e+07 -5993.04 4.41477e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.08605e+08 TO 108605 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 34341.1142 50110.3547 11826.9831 5840.0386 -67.8015 56514.2044 0.0000 37593.9792 0.0000 196158.8727 0.0000 196158.8727 196158.8727 0.0000 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 34125.9863 49959.5560 11796.5744 5897.3429 -67.6518 56052.8341 0.0000 37597.4012 0.0000 195362.0430 0.0000 195362.0430 195362.0430 0.0000 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 34011.3480 49863.7569 12054.3306 5977.7773 -67.4962 55802.8422 0.0000 37600.8703 0.0000 195243.4290 0.0000 195243.4290 195243.4290 0.0000 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 34004.0735 49824.3514 12534.7331 6089.7904 -67.3327 55808.7344 0.0000 37604.3869 0.0000 195798.7370 0.0000 195798.7370 195798.7370 0.0000 LINE MINIMIZER BRACKET: DX 2.37001e-05 2.37001e-05 DU -118.614 555.308 DUDX -1.86871e+07 8.6816e+06 3.93897e+07 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 34036.4087 49887.9939 11947.4425 5949.6588 -67.5463 55857.3599 0.0000 37599.7649 0.0000 195211.0824 0.0000 195211.0824 195211.0824 0.0000 LINE MINIMIZER BRACKET: DX 1.61833e-05 7.51676e-06 DU -150.961 32.3467 DUDX -1.86871e+07 -41222.3 8.6816e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.29571e+07 TO 52957.1 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 33754.2740 49665.3337 11674.4794 5883.8235 -67.3733 55026.6740 0.0000 37603.3473 0.0000 193540.5586 0.0000 193540.5586 193540.5586 0.0000 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 33587.6950 49494.6580 11867.4407 5852.7704 -67.1903 54430.0018 0.0000 37606.9788 0.0000 192772.3544 0.0000 192772.3544 192772.3544 0.0000 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 33541.6389 49372.4250 12465.6576 5882.3406 -66.9989 54054.8226 0.0000 37610.6597 0.0000 192860.5454 0.0000 192860.5454 192860.5454 0.0000 LINE MINIMIZER BRACKET: DX 4.70479e-05 4.70479e-05 DU -768.204 88.1909 DUDX -2.50602e+07 -7.87122e+06 1.31925e+07 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 33554.2879 49440.0674 12052.2263 5851.8569 -67.1139 54251.5404 0.0000 37608.4593 0.0000 192691.3244 0.0000 192691.3244 192691.3244 0.0000 LINE MINIMIZER BRACKET: DX 1.89994e-05 2.80486e-05 DU -81.03 169.221 DUDX -7.87122e+06 -483372 1.31925e+07 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 33551.0420 49432.6465 12085.3481 5852.7748 -67.1025 54228.2501 0.0000 37608.6786 0.0000 192691.6375 0.0000 192691.6375 192691.6375 0.0000 LINE MINIMIZER BRACKET: DX 1.89994e-05 2.80486e-06 DU -81.03 0.313073 DUDX -7.87122e+06 -483372 712164 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 33552.9168 49437.0341 12065.4849 5852.1883 -67.1093 54241.9843 0.0000 37608.5483 0.0000 192691.0475 0.0000 192691.0475 192691.0475 0.0000 LINE MINIMIZER BRACKET: DX 1.13934e-06 1.66552e-06 DU -0.276921 0.589994 DUDX -483372 -1754.57 712164 LINE MINIMIZER REDUCING GRADIENT FROM 4.36475e+07 TO 43647.5 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 33310.4836 49131.7972 11850.3118 5791.9721 -66.9198 53346.8535 0.0000 37612.5586 0.0000 190977.0569 0.0000 190977.0569 190977.0569 0.0000 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 33207.6490 48881.1151 12000.0387 5772.6763 -66.7253 52744.1361 0.0000 37616.6300 0.0000 190155.5198 0.0000 190155.5198 190155.5198 0.0000 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 33245.5137 48685.4487 12471.6051 5790.4901 -66.5237 52479.8346 0.0000 37620.7637 0.0000 190227.1323 0.0000 190227.1323 190227.1323 0.0000 LINE MINIMIZER BRACKET: DX 5.83748e-05 5.83748e-05 DU -821.537 71.6126 DUDX -2.1645e+07 -6.51618e+06 9.23165e+06 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 33206.3698 48792.0540 12162.4763 5775.8712 -66.6415 52585.8382 0.0000 37618.3619 0.0000 190074.3300 0.0000 190074.3300 190074.3300 0.0000 LINE MINIMIZER BRACKET: DX 2.4563e-05 3.38118e-05 DU -81.1898 152.802 DUDX -6.51618e+06 -70402.6 9.23165e+06 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 33208.1492 48780.5589 12189.0844 5776.8096 -66.6298 52569.0406 0.0000 37618.6012 0.0000 190075.6141 0.0000 190075.6141 190075.6141 0.0000 LINE MINIMIZER BRACKET: DX 2.4563e-05 3.38118e-06 DU -81.1898 1.28409 DUDX -6.51618e+06 -70402.6 830707 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 33206.5264 48790.8962 12165.0922 5775.9597 -66.6403 52584.1014 0.0000 37618.3858 0.0000 190074.3214 0.0000 190074.3214 190074.3214 0.0000 LINE MINIMIZER BRACKET: DX 3.38118e-07 3.04306e-06 DU -0.00862314 1.29271 DUDX -70402.6 19506.3 830707 LINE MINIMIZER REDUCING GRADIENT FROM 5.05511e+07 TO 50551.1 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 33065.2776 48532.8281 11811.9554 5763.1757 -66.5137 52083.7500 0.0000 37621.6544 0.0000 188812.1275 0.0000 188812.1275 188812.1275 0.0000 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 33010.9865 48309.1443 11721.5190 5779.8914 -66.3843 51756.6057 0.0000 37624.9612 0.0000 188136.7237 0.0000 188136.7237 188136.7237 0.0000 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 33044.3829 48124.9734 11788.7271 5797.3124 -66.2512 51631.5553 0.0000 37628.3073 0.0000 187949.0072 0.0000 187949.0072 187949.0072 0.0000 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 33166.4025 47980.7493 11989.6641 5820.7426 -66.1137 51766.3260 0.0000 37631.6924 0.0000 188289.4632 0.0000 188289.4632 188289.4632 0.0000 LINE MINIMIZER BRACKET: DX 3.78288e-05 3.78288e-05 DU -187.716 340.456 DUDX -1.14892e+07 1.74736e+06 1.66488e+07 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 33035.0374 48146.6893 11771.9465 5794.7933 -66.2688 51634.7563 0.0000 37627.8694 0.0000 187944.8234 0.0000 187944.8234 187944.8234 0.0000 LINE MINIMIZER BRACKET: DX 3.2903e-05 4.92581e-06 DU -191.9 4.18384 DUDX -1.14892e+07 -44363 1.74736e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.53358e+07 TO 45335.8 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 32807.7324 47869.1944 11519.2351 5736.7167 -66.1243 50892.2943 0.0000 37631.9648 0.0000 186391.0134 0.0000 186391.0134 186391.0134 0.0000 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 32694.1280 47646.5000 11478.4333 5718.0142 -65.9728 50512.7154 0.0000 37636.1187 0.0000 185619.9366 0.0000 185619.9366 185619.9366 0.0000 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 32694.3009 47481.8387 11625.6074 5728.5058 -65.8171 50477.6955 0.0000 37640.3324 0.0000 185582.4635 0.0000 185582.4635 185582.4635 0.0000 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 32808.3501 47377.4996 11952.4236 5763.7813 -65.6597 50886.6198 0.0000 37644.6064 0.0000 186367.6211 0.0000 186367.6211 186367.6211 0.0000 LINE MINIMIZER BRACKET: DX 4.88918e-05 4.88918e-05 DU -37.4731 785.158 DUDX -8.38522e+06 7.15288e+06 2.57004e+07 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 32680.1282 47548.8138 11536.5316 5720.5112 -65.8878 50446.8744 0.0000 37638.4219 0.0000 185505.3934 0.0000 185505.3934 185505.3934 0.0000 LINE MINIMIZER BRACKET: DX 2.68118e-05 2.208e-05 DU -114.543 77.0701 DUDX -8.38522e+06 -91366.9 7.15288e+06 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 32680.5007 47541.5647 11543.7752 5721.0765 -65.8807 50446.3193 0.0000 37638.6124 0.0000 185505.9681 0.0000 185505.9681 185505.9681 0.0000 LINE MINIMIZER BRACKET: DX 2.68118e-05 2.208e-06 DU -114.543 0.574744 DUDX -8.38522e+06 -91366.9 612519 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 32680.1635 47547.8652 11537.4516 5720.5816 -65.8868 50446.7586 0.0000 37638.4467 0.0000 185505.3803 0.0000 185505.3803 185505.3803 0.0000 LINE MINIMIZER BRACKET: DX 2.8683e-07 1.92117e-06 DU -0.0130609 0.587805 DUDX -91366.9 -141.744 612519 LINE MINIMIZER REDUCING GRADIENT FROM 4.60057e+07 TO 46005.7 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 32352.0294 47280.7905 11358.2162 5680.5401 -65.8025 49560.8411 0.0000 37643.0387 0.0000 183809.6535 0.0000 183809.6535 183809.6535 0.0000 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 32156.6617 47078.4678 11388.8916 5672.0964 -65.7152 49027.2001 0.0000 37647.6974 0.0000 182905.3000 0.0000 182905.3000 182905.3000 0.0000 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 32097.4993 46940.4951 11636.7044 5693.1655 -65.6271 48836.5004 0.0000 37652.4219 0.0000 182791.1596 0.0000 182791.1596 182791.1596 0.0000 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 32178.0828 46864.9381 12106.8332 5740.9686 -65.5400 49051.1939 0.0000 37657.2099 0.0000 183533.6865 0.0000 183533.6865 183533.6865 0.0000 LINE MINIMIZER BRACKET: DX 4.95458e-05 4.95458e-05 DU -114.14 742.527 DUDX -1.03627e+07 5.95858e+06 2.46199e+07 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 32102.9068 46982.9172 11522.2425 5682.3603 -65.6588 48863.4941 0.0000 37650.7109 0.0000 182738.9730 0.0000 182738.9730 182738.9730 0.0000 LINE MINIMIZER BRACKET: DX 3.16802e-05 1.78656e-05 DU -166.327 52.1866 DUDX -1.03627e+07 -76659.4 5.95858e+06 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 32101.5531 46978.3057 11532.4108 5683.2820 -65.6556 48858.5883 0.0000 37650.8816 0.0000 182739.3658 0.0000 182739.3658 182739.3658 0.0000 LINE MINIMIZER BRACKET: DX 3.16802e-05 1.78656e-06 DU -166.327 0.392821 DUDX -1.03627e+07 -76659.4 516719 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 32102.7217 46982.3165 11523.5409 5682.4774 -65.6584 48862.8331 0.0000 37650.7329 0.0000 182738.9641 0.0000 182738.9641 182738.9641 0.0000 LINE MINIMIZER BRACKET: DX 2.30928e-07 1.55563e-06 DU -0.00887313 0.401694 DUDX -76659.4 -75.1395 516719 LINE MINIMIZER REDUCING GRADIENT FROM 4.5547e+07 TO 45547 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 31717.4285 46768.0976 11402.4626 5615.2875 -65.5208 48028.7326 0.0000 37656.2910 0.0000 181122.7790 0.0000 181122.7790 181122.7790 0.0000 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 31514.8806 46631.6231 11807.4441 5597.2420 -65.3868 47534.5869 0.0000 37661.9411 0.0000 180682.3309 0.0000 180682.3309 180682.3309 0.0000 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 31504.9620 46572.8607 12729.5572 5632.8182 -65.2574 47380.3355 0.0000 37667.6835 0.0000 181422.9596 0.0000 181422.9596 181422.9596 0.0000 LINE MINIMIZER BRACKET: DX 5.52552e-05 5.52552e-05 DU -440.448 740.629 DUDX -1.8113e+07 2.28458e+06 2.49992e+07 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 31528.0944 46642.9246 11738.5083 5596.7918 -65.4015 47573.2517 0.0000 37661.3072 0.0000 180675.4766 0.0000 180675.4766 180675.4766 0.0000 LINE MINIMIZER BRACKET: DX 4.91009e-05 6.15436e-06 DU -447.302 6.85431 DUDX -1.8113e+07 -52167.1 2.28458e+06 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 31526.6659 46641.7508 11745.1225 5596.8074 -65.4000 47569.1989 0.0000 37661.3705 0.0000 180675.5160 0.0000 180675.5160 180675.5160 0.0000 LINE MINIMIZER BRACKET: DX 4.91009e-05 6.15436e-07 DU -447.302 0.0393756 DUDX -1.8113e+07 -52167.1 180208 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 31527.7716 46642.6602 11739.9883 5596.7947 -65.4012 47572.3380 0.0000 37661.3214 0.0000 180675.4730 0.0000 180675.4730 180675.4730 0.0000 LINE MINIMIZER BRACKET: DX 1.3821e-07 4.77225e-07 DU -0.00364108 0.0430167 DUDX -52167.1 -5.8231 180208 LINE MINIMIZER REDUCING GRADIENT FROM 5.2231e+07 TO 52231 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 31173.8486 46475.7284 11636.4746 5550.2864 -65.2492 46843.3170 0.0000 37666.9506 0.0000 179281.3565 0.0000 179281.3565 179281.3565 0.0000 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 31005.2382 46382.3832 12081.9617 5530.8666 -65.1083 46401.8373 0.0000 37672.6781 0.0000 179009.8569 0.0000 179009.8569 179009.8569 0.0000 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 31031.4139 46358.6016 13158.4264 5562.3501 -64.9788 46232.4630 0.0000 37678.5025 0.0000 179956.7788 0.0000 179956.7788 179956.7788 0.0000 LINE MINIMIZER BRACKET: DX 4.60069e-05 4.60069e-05 DU -271.5 946.922 DUDX -1.71542e+07 6.05628e+06 3.66994e+07 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 31029.9033 46399.1197 11921.0839 5532.4191 -65.1429 46488.0978 0.0000 37671.2185 0.0000 178976.6996 0.0000 178976.6996 178976.6996 0.0000 LINE MINIMIZER BRACKET: DX 3.43561e-05 1.16508e-05 DU -304.657 33.1573 DUDX -1.71542e+07 -287400 6.05628e+06 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 31026.8793 46397.2407 11935.5432 5532.1354 -65.1394 46478.6989 0.0000 37671.3642 0.0000 178976.7222 0.0000 178976.7222 178976.7222 0.0000 LINE MINIMIZER BRACKET: DX 3.43561e-05 1.16508e-06 DU -304.657 0.0226719 DUDX -1.71542e+07 -287400 327013 LINE MINIMIZER REDUCING GRADIENT FROM 4.22736e+07 TO 42273.6 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 30678.8012 46227.4050 11865.5714 5517.2665 -65.0439 45791.2716 0.0000 37676.7778 0.0000 177692.0497 0.0000 177692.0497 177692.0497 0.0000 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 30506.8892 46123.7609 12268.9484 5559.3376 -64.9546 45415.1763 0.0000 37682.2809 0.0000 177491.4387 0.0000 177491.4387 177491.4387 0.0000 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 30518.4016 46089.8475 12946.6451 5653.9356 -64.8712 45321.3145 0.0000 37687.8738 0.0000 178153.1469 0.0000 178153.1469 178153.1469 0.0000 LINE MINIMIZER BRACKET: DX 5.10499e-05 5.10499e-05 DU -200.611 661.708 DUDX -1.30114e+07 4.4672e+06 2.17738e+07 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 30535.0079 46144.6096 12133.9691 5542.9965 -64.9778 45487.9123 0.0000 37680.8082 0.0000 177460.3259 0.0000 177460.3259 177460.3259 0.0000 LINE MINIMIZER BRACKET: DX 3.74705e-05 1.35794e-05 DU -231.724 31.1128 DUDX -1.30114e+07 117013 4.4672e+06 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 30545.0336 46151.2299 12099.8995 5539.1330 -64.9842 45511.4288 0.0000 37680.4032 0.0000 177462.1438 0.0000 177462.1438 177462.1438 0.0000 LINE MINIMIZER BRACKET: DX 3.74705e-06 1.35794e-05 DU -1.81793 31.1128 DUDX -1.08844e+06 117013 4.4672e+06 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 0.0429796 s/step 0.49745 days/ns 95.5 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 30535.9665 46145.2548 12130.4995 5542.5976 -64.9784 45490.1968 0.0000 37680.7678 0.0000 177460.3047 0.0000 177460.3047 177460.3047 0.0000 LINE MINIMIZER BRACKET: DX 3.37234e-06 3.74705e-07 DU -1.83915 0.0212233 DUDX -1.08844e+06 -3238.85 117013 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 6.52888e+07 TO 65288.8 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 30381.0686 46014.0781 11427.4783 5532.6112 -65.0057 45261.7835 0.0000 37680.8895 0.0000 176232.9036 0.0000 176232.9036 176232.9036 0.0000 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 30254.2284 45883.3686 11298.9759 5543.4148 -65.0335 45093.2178 0.0000 37681.0123 0.0000 175689.1844 0.0000 175689.1844 175689.1844 0.0000 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 30156.2696 45763.0354 11352.7763 5557.7327 -65.0615 44988.5506 0.0000 37681.1351 0.0000 175434.4381 0.0000 175434.4381 175434.4381 0.0000 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 30088.8304 45656.2451 11502.2953 5573.3669 -65.0891 44959.3453 0.0000 37681.2573 0.0000 175396.2511 0.0000 175396.2511 175396.2511 0.0000 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 30054.1111 45563.4020 11726.5178 5590.4385 -65.1160 45029.0332 0.0000 37681.3782 0.0000 175579.7648 0.0000 175579.7648 175579.7648 0.0000 LINE MINIMIZER BRACKET: DX 2.79696e-05 2.79696e-05 DU -38.187 183.514 DUDX -5.16064e+06 2.47463e+06 1.0849e+07 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 30107.1023 45689.1239 11445.2952 5568.1883 -65.0803 44959.3955 0.0000 37681.2181 0.0000 175385.2432 0.0000 175385.2432 175385.2432 0.0000 LINE MINIMIZER BRACKET: DX 1.89571e-05 9.01243e-06 DU -49.1949 11.0079 DUDX -5.16064e+06 -21432.1 2.47463e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.67788e+07 TO 26778.8 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 29781.5194 45458.0621 11107.0247 5503.2393 -65.0702 44554.5275 0.0000 37681.4476 0.0000 174020.7503 0.0000 174020.7503 174020.7503 0.0000 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 29561.9893 45250.8196 11096.6264 5473.2544 -65.0564 44302.9406 0.0000 37681.6847 0.0000 173302.2586 0.0000 173302.2586 173302.2586 0.0000 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 29447.1885 45069.2626 11346.6935 5472.8548 -65.0383 44222.0189 0.0000 37681.9295 0.0000 173174.9095 0.0000 173174.9095 173174.9095 0.0000 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 29436.2096 44914.2911 11805.5127 5497.0380 -65.0151 44371.3278 0.0000 37682.1821 0.0000 173641.5463 0.0000 173641.5463 173641.5463 0.0000 LINE MINIMIZER BRACKET: DX 6.81449e-05 6.81449e-05 DU -127.349 466.637 DUDX -6.12298e+06 2.37455e+06 1.15793e+07 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 29468.8175 45117.4003 11253.9651 5470.2982 -65.0439 44225.0808 0.0000 37681.8602 0.0000 173152.3782 0.0000 173152.3782 173152.3782 0.0000 LINE MINIMIZER BRACKET: DX 4.90782e-05 1.90667e-05 DU -149.88 22.5313 DUDX -6.12298e+06 -5545.17 2.37455e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.87739e+07 TO 28773.9 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 29166.0105 44872.4832 11024.9389 5432.6774 -65.0664 43876.0649 0.0000 37682.2157 0.0000 171989.3242 0.0000 171989.3242 171989.3242 0.0000 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 28943.8217 44650.8445 11040.7357 5412.7364 -65.0888 43698.0818 0.0000 37682.5722 0.0000 171363.7036 0.0000 171363.7036 171363.7036 0.0000 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 28803.4199 44453.4299 11256.4164 5410.7110 -65.1110 43692.8700 0.0000 37682.9300 0.0000 171234.6662 0.0000 171234.6662 171234.6662 0.0000 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 28746.3905 44281.0582 11654.4015 5428.8707 -65.1329 43898.0382 0.0000 37683.2889 0.0000 171626.9151 0.0000 171626.9151 171626.9151 0.0000 LINE MINIMIZER BRACKET: DX 5.3067e-05 5.3067e-05 DU -129.037 392.249 DUDX -7.05237e+06 2.27891e+06 1.27615e+07 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 28829.8044 44498.9090 11187.4948 5409.4600 -65.1057 43676.9720 0.0000 37682.8433 0.0000 171220.3779 0.0000 171220.3779 171220.3779 0.0000 LINE MINIMIZER BRACKET: DX 4.02303e-05 1.28367e-05 DU -143.326 14.2883 DUDX -7.05237e+06 -41183.2 2.27891e+06 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 28826.9472 44494.2952 11193.9099 5409.5330 -65.1062 43678.0408 0.0000 37682.8519 0.0000 171220.4719 0.0000 171220.4719 171220.4719 0.0000 LINE MINIMIZER BRACKET: DX 4.02303e-05 1.28367e-06 DU -143.326 0.0939996 DUDX -7.05237e+06 -41183.2 187839 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 28829.2866 44498.0775 11188.6416 5409.4723 -65.1058 43677.1560 0.0000 37682.8449 0.0000 171220.3731 0.0000 171220.3731 171220.3731 0.0000 LINE MINIMIZER BRACKET: DX 2.31035e-07 1.05264e-06 DU -0.00477178 0.0987714 DUDX -41183.2 -6.7863 187839 LINE MINIMIZER REDUCING GRADIENT FROM 2.79735e+07 TO 27973.5 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 28585.3157 44262.5576 11072.4792 5355.4404 -65.1565 43414.5913 0.0000 37683.3126 0.0000 170308.5402 0.0000 170308.5402 170308.5402 0.0000 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 28400.3922 44048.8716 11140.5432 5314.5351 -65.2101 43251.0206 0.0000 37683.7807 0.0000 169773.9333 0.0000 169773.9333 169773.9333 0.0000 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 28274.7625 43856.7566 11395.7724 5289.2606 -65.2667 43179.7045 0.0000 37684.2492 0.0000 169615.2390 0.0000 169615.2390 169615.2390 0.0000 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 28208.7759 43685.0975 11883.5800 5285.5370 -65.3261 43200.7018 0.0000 37684.7177 0.0000 169883.0837 0.0000 169883.0837 169883.0837 0.0000 LINE MINIMIZER BRACKET: DX 4.48793e-05 4.48793e-05 DU -158.694 267.845 DUDX -7.81319e+06 952505 1.11697e+07 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 28285.2708 43876.1450 11358.7355 5291.0508 -65.2605 43182.9472 0.0000 37684.1995 0.0000 169613.0882 0.0000 169613.0882 169613.0882 0.0000 LINE MINIMIZER BRACKET: DX 4.01174e-05 4.76189e-06 DU -160.845 2.15081 DUDX -7.81319e+06 -45805.6 952505 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 28284.1898 43874.1957 11362.3235 5290.8612 -65.2611 43182.5765 0.0000 37684.2045 0.0000 169613.0900 0.0000 169613.0900 169613.0900 0.0000 LINE MINIMIZER BRACKET: DX 4.01174e-05 4.76189e-07 DU -160.845 0.00179803 DUDX -7.81319e+06 -45805.6 53126.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.34222e+07 TO 33422.2 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 28074.3369 43646.1766 11331.4273 5260.0281 -65.3367 42843.2473 0.0000 37684.7354 0.0000 168774.6148 0.0000 168774.6148 168774.6148 0.0000 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 27910.8170 43434.8779 11538.6080 5244.6436 -65.4165 42692.9986 0.0000 37685.2675 0.0000 168441.7961 0.0000 168441.7961 168441.7961 0.0000 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 27793.6373 43243.3575 11906.7751 5240.8101 -65.4995 42671.2638 0.0000 37685.8008 0.0000 168476.1451 0.0000 168476.1451 168476.1451 0.0000 LINE MINIMIZER BRACKET: DX 3.46823e-05 3.46823e-05 DU -332.819 34.349 DUDX -1.57683e+07 -4.16147e+06 6.43822e+06 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 27857.9093 43355.0406 11667.4690 5241.4314 -65.4496 42670.1065 0.0000 37685.4827 0.0000 168411.9898 0.0000 168411.9898 168411.9898 0.0000 LINE MINIMIZER BRACKET: DX 1.40075e-05 2.06748e-05 DU -29.8063 64.1553 DUDX -4.16147e+06 -80718.3 6.43822e+06 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 27850.7405 43343.5395 11688.6197 5241.1268 -65.4546 42668.3703 0.0000 37685.5146 0.0000 168412.4569 0.0000 168412.4569 168412.4569 0.0000 LINE MINIMIZER BRACKET: DX 1.40075e-05 2.06748e-06 DU -29.8063 0.467075 DUDX -4.16147e+06 -80718.3 533393 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 27856.9563 43353.5226 11670.2204 5241.3886 -65.4503 42669.8542 0.0000 37685.4869 0.0000 168411.9789 0.0000 168411.9789 168411.9789 0.0000 LINE MINIMIZER BRACKET: DX 2.72122e-07 1.79536e-06 DU -0.0109378 0.478013 DUDX -80718.3 -188.957 533393 LINE MINIMIZER REDUCING GRADIENT FROM 5.58351e+07 TO 55835.1 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 27688.8940 43129.9187 11619.5986 5243.7494 -65.5158 42610.4478 0.0000 37686.0692 0.0000 167913.1620 0.0000 167913.1620 167913.1620 0.0000 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 27568.9831 42926.8822 11676.4791 5240.6591 -65.5801 42644.7099 0.0000 37686.6596 0.0000 167678.7929 0.0000 167678.7929 167678.7929 0.0000 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 27497.7600 42749.2809 11803.0785 5250.4347 -65.6426 42788.4710 0.0000 37687.2582 0.0000 167710.6407 0.0000 167710.6407 167710.6407 0.0000 LINE MINIMIZER BRACKET: DX 2.25067e-05 2.25067e-05 DU -234.369 31.8478 DUDX -1.42362e+07 -5.30296e+06 8.76731e+06 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 27535.0173 42853.7419 11714.7134 5242.3944 -65.6051 42686.7221 0.0000 37686.8948 0.0000 167653.8788 0.0000 167653.8788 167653.8788 0.0000 LINE MINIMIZER BRACKET: DX 8.88301e-06 1.36237e-05 DU -24.9141 56.7619 DUDX -5.30296e+06 -203630 8.76731e+06 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 27530.4813 42842.8767 11721.8372 5242.8870 -65.6089 42694.7644 0.0000 37686.9309 0.0000 167654.1687 0.0000 167654.1687 167654.1687 0.0000 LINE MINIMIZER BRACKET: DX 8.88301e-06 1.36237e-06 DU -24.9141 0.289874 DUDX -5.30296e+06 -203630 631577 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 27533.8916 42851.0766 11716.4224 5242.5090 -65.6060 42688.6476 0.0000 37686.9036 0.0000 167653.8447 0.0000 167653.8447 167653.8447 0.0000 LINE MINIMIZER BRACKET: DX 3.33114e-07 1.02925e-06 DU -0.0340871 0.323961 DUDX -203630 -677.256 631577 LINE MINIMIZER REDUCING GRADIENT FROM 3.18054e+07 TO 31805.4 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 27359.3895 42635.4116 11276.1600 5224.5298 -65.6464 42582.2962 0.0000 37687.6040 0.0000 166699.7448 0.0000 166699.7448 166699.7448 0.0000 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 27235.2921 42440.3674 11125.7490 5266.6994 -65.6807 42578.5293 0.0000 37688.3173 0.0000 166269.2739 0.0000 166269.2739 166269.2739 0.0000 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 27162.1560 42265.6862 11249.0048 5365.5244 -65.7082 42682.0246 0.0000 37689.0434 0.0000 166347.7312 0.0000 166347.7312 166347.7312 0.0000 LINE MINIMIZER BRACKET: DX 3.87295e-05 3.87295e-05 DU -430.471 78.4573 DUDX -1.77877e+07 -4.49217e+06 8.49494e+06 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 27204.2761 42377.8592 11138.0187 5294.9043 -65.6909 42601.5251 0.0000 37688.5661 0.0000 166239.4585 0.0000 166239.4585 166239.4585 0.0000 LINE MINIMIZER BRACKET: DX 1.33462e-05 2.53833e-05 DU -29.8153 108.273 DUDX -4.49217e+06 16889.2 8.49494e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.85704e+07 TO 28570.4 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 27018.4212 42151.4214 10883.5453 5277.2868 -65.6796 42440.8151 0.0000 37689.3139 0.0000 165395.1241 0.0000 165395.1241 165395.1241 0.0000 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 26887.7370 41946.0039 10962.3205 5280.4779 -65.6624 42390.5035 0.0000 37690.0732 0.0000 165091.4537 0.0000 165091.4537 165091.4537 0.0000 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 26813.7027 41764.8479 11254.2260 5299.5197 -65.6382 42448.3148 0.0000 37690.8440 0.0000 165205.8169 0.0000 165205.8169 165205.8169 0.0000 LINE MINIMIZER BRACKET: DX 4.16811e-05 4.16811e-05 DU -303.67 114.363 DUDX -1.31764e+07 -1.90212e+06 7.15003e+06 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 26867.9120 41906.8552 11007.8675 5283.1541 -65.6580 42393.3776 0.0000 37690.2302 0.0000 165083.7386 0.0000 165083.7386 165083.7386 0.0000 LINE MINIMIZER BRACKET: DX 8.53255e-06 3.31486e-05 DU -7.71506 122.078 DUDX -1.90212e+06 79390.2 7.15003e+06 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 26869.7873 41910.7234 11002.9424 5282.8576 -65.6585 42392.8870 0.0000 37690.2145 0.0000 165083.7537 0.0000 165083.7537 165083.7537 0.0000 LINE MINIMIZER BRACKET: DX 8.53255e-07 3.31486e-05 DU -0.0151316 122.078 DUDX -114989 79390.2 7.15003e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.38096e+07 TO 23809.6 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 26684.2054 41642.8611 10837.4999 5234.0645 -65.6788 42207.9390 0.0000 37690.9223 0.0000 164231.8134 0.0000 164231.8134 164231.8134 0.0000 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 26569.0350 41404.0890 10899.9185 5209.9094 -65.6984 42126.7163 0.0000 37691.6420 0.0000 163835.6118 0.0000 163835.6118 163835.6118 0.0000 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 26525.4487 41196.1336 11119.5226 5204.7365 -65.7166 42147.8842 0.0000 37692.3735 0.0000 163820.3824 0.0000 163820.3824 163820.3824 0.0000 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 26554.8335 41020.0918 11459.8593 5215.5838 -65.7332 42278.3861 0.0000 37693.1172 0.0000 164156.1383 0.0000 164156.1383 164156.1383 0.0000 LINE MINIMIZER BRACKET: DX 4.92457e-05 4.92457e-05 DU -15.2294 335.756 DUDX -4.01975e+06 3.31143e+06 1.02952e+07 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 26536.4122 41287.3252 11002.3783 5204.9814 -65.7085 42125.2319 0.0000 37692.0374 0.0000 163782.6579 0.0000 163782.6579 163782.6579 0.0000 LINE MINIMIZER BRACKET: DX 2.67259e-05 2.25197e-05 DU -52.9539 37.7245 DUDX -4.01975e+06 24506.3 3.31143e+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 26538.7198 41298.5869 10990.2728 5205.2413 -65.7075 42124.0107 0.0000 37691.9978 0.0000 163783.1218 0.0000 163783.1218 163783.1218 0.0000 LINE MINIMIZER BRACKET: DX 2.67259e-06 2.25197e-05 DU -0.463844 37.7245 DUDX -371825 24506.3 3.31143e+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 26536.6334 41288.4472 11001.1499 5205.0051 -65.7084 42125.0959 0.0000 37692.0334 0.0000 163782.6567 0.0000 163782.6567 163782.6567 0.0000 LINE MINIMIZER BRACKET: DX 2.40533e-06 2.67259e-07 DU -0.465113 0.00126903 DUDX -371825 -15061.4 24506.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.05164e+07 TO 20516.4 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 26387.4977 41002.5134 10822.6563 5165.7033 -65.7943 41867.1030 0.0000 37692.6880 0.0000 162872.3674 0.0000 162872.3674 162872.3674 0.0000 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 26323.5177 40749.0789 10779.3870 5141.1464 -65.8793 41704.2833 0.0000 37693.3577 0.0000 162324.8917 0.0000 162324.8917 162324.8917 0.0000 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 26345.9960 40528.6647 10859.9177 5132.9306 -65.9634 41633.4296 0.0000 37694.0424 0.0000 162129.0176 0.0000 162129.0176 162129.0176 0.0000 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 26456.2853 40341.6271 11055.5396 5142.2827 -66.0462 41657.3367 0.0000 37694.7414 0.0000 162281.7665 0.0000 162281.7665 162281.7665 0.0000 LINE MINIMIZER BRACKET: DX 5.60806e-05 5.60806e-05 DU -195.874 152.749 DUDX -6.6091e+06 -385274 5.84367e+06 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 26353.0505 40508.4530 10874.4337 5133.0605 -65.9717 41631.4597 0.0000 37694.1116 0.0000 162128.5973 0.0000 162128.5973 162128.5973 0.0000 LINE MINIMIZER BRACKET: DX 5.60806e-06 5.04725e-05 DU -0.420269 153.169 DUDX -385274 235424 5.84367e+06 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 26350.2715 40516.0794 10868.7934 5132.9904 -65.9686 41632.0955 0.0000 37694.0853 0.0000 162128.3469 0.0000 162128.3469 162128.3469 0.0000 LINE MINIMIZER BRACKET: DX 3.48109e-06 2.12697e-06 DU -0.670667 0.250398 DUDX -385274 -9.09219 235424 LINE MINIMIZER REDUCING GRADIENT FROM 1.51191e+07 TO 15119.1 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 26238.3657 40258.9928 10703.8354 5094.0731 -66.0697 41350.3644 0.0000 37694.7383 0.0000 161274.3000 0.0000 161274.3000 161274.3000 0.0000 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 26222.9641 40039.8882 10741.6711 5073.0018 -66.1665 41182.1126 0.0000 37695.4142 0.0000 160888.8854 0.0000 160888.8854 160888.8854 0.0000 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 26304.0569 39860.1371 10967.3735 5069.6802 -66.2592 41128.0511 0.0000 37696.1124 0.0000 160959.1519 0.0000 160959.1519 160959.1519 0.0000 LINE MINIMIZER BRACKET: DX 7.5278e-05 7.5278e-05 DU -385.415 70.2665 DUDX -8.20939e+06 -2.06151e+06 3.8978e+06 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 26239.9769 39973.5149 10799.1635 5069.8740 -66.1988 41150.3863 0.0000 37695.6519 0.0000 160862.3686 0.0000 160862.3686 160862.3686 0.0000 LINE MINIMIZER BRACKET: DX 2.59081e-05 4.93699e-05 DU -26.5168 96.7833 DUDX -2.06151e+06 10819.6 3.8978e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.83924e+07 TO 18392.4 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 26046.3403 39738.6375 10574.8713 5024.7629 -66.3000 40940.4988 0.0000 37696.4117 0.0000 159955.2225 0.0000 159955.2225 159955.2225 0.0000 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 25931.9818 39541.3429 10571.2781 5015.3852 -66.3932 40836.2032 0.0000 37697.1968 0.0000 159526.9948 0.0000 159526.9948 159526.9948 0.0000 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 25898.6021 39380.9517 10797.7120 5038.0186 -66.4793 40839.1955 0.0000 37698.0096 0.0000 159586.0102 0.0000 159586.0102 159586.0102 0.0000 LINE MINIMIZER BRACKET: DX 6.13749e-05 6.13749e-05 DU -428.228 59.0154 DUDX -1.0909e+07 -3.01097e+06 4.95859e+06 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 25909.6978 39476.2219 10629.8099 5020.7136 -66.4266 40824.4306 0.0000 37697.5016 0.0000 159491.9488 0.0000 159491.9488 159491.9488 0.0000 LINE MINIMIZER BRACKET: DX 2.32595e-05 3.81154e-05 DU -35.046 94.0614 DUDX -3.01097e+06 -4754.71 4.95859e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.24349e+07 TO 22434.9 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 25689.2157 39270.2803 10473.3505 4982.7341 -66.4667 40656.0786 0.0000 37698.3664 0.0000 158703.5589 0.0000 158703.5589 158703.5589 0.0000 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 25540.3930 39103.0338 10579.4159 4966.9865 -66.5031 40582.1890 0.0000 37699.2588 0.0000 158404.7738 0.0000 158404.7738 158404.7738 0.0000 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 25465.9174 38977.0689 10898.3740 4970.2279 -66.5365 40608.4005 0.0000 37700.1785 0.0000 158553.6306 0.0000 158553.6306 158553.6306 0.0000 LINE MINIMIZER BRACKET: DX 5.02678e-05 5.02678e-05 DU -298.785 148.857 DUDX -1.04645e+07 -1.5527e+06 7.67662e+06 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 25522.2080 39078.3996 10618.8715 4966.1618 -66.5091 40579.3268 0.0000 37699.4151 0.0000 158397.8738 0.0000 158397.8738 158397.8738 0.0000 LINE MINIMIZER BRACKET: DX 8.64545e-06 4.16223e-05 DU -6.90007 155.757 DUDX -1.5527e+06 -40633 7.67662e+06 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 25514.2413 39066.9789 10640.0587 4965.9625 -66.5119 40579.0125 0.0000 37699.4905 0.0000 158399.2327 0.0000 158399.2327 158399.2327 0.0000 LINE MINIMIZER BRACKET: DX 8.64545e-06 4.16223e-06 DU -6.90007 1.35898 DUDX -1.5527e+06 -40633 694613 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 25521.3882 39077.2446 10620.9257 4966.1361 -66.5093 40579.2641 0.0000 37699.4226 0.0000 158397.8721 0.0000 158397.8721 158397.8721 0.0000 LINE MINIMIZER BRACKET: DX 4.16223e-07 3.74601e-06 DU -0.00171308 1.36069 DUDX -40633 32648 694613 LINE MINIMIZER REDUCING GRADIENT FROM 1.98093e+07 TO 19809.3 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 25271.1314 38887.0362 10560.3299 4893.4382 -66.5692 40350.4892 0.0000 37700.5044 0.0000 157596.3601 0.0000 157596.3601 157596.3601 0.0000 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 25115.9473 38744.3804 10729.4897 4850.5049 -66.6259 40235.2830 0.0000 37701.6143 0.0000 157310.5938 0.0000 157310.5938 157310.5938 0.0000 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 25059.1493 38649.3475 11188.2694 4838.1206 -66.6798 40245.5205 0.0000 37702.7539 0.0000 157616.4815 0.0000 157616.4815 157616.4815 0.0000 LINE MINIMIZER BRACKET: DX 5.85712e-05 5.85712e-05 DU -285.766 305.888 DUDX -9.26278e+06 -369298 1.19987e+07 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 25105.7825 38732.7552 10759.4609 4847.7877 -66.6314 40230.3951 0.0000 37701.7268 0.0000 157311.2769 0.0000 157311.2769 157311.2769 0.0000 LINE MINIMIZER BRACKET: DX 5.85712e-05 5.85712e-06 DU -285.766 0.68312 DUDX -9.26278e+06 -369298 607931 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 25111.9687 38739.9065 10740.5600 4849.4379 -66.6280 40233.2779 0.0000 37701.6570 0.0000 157310.1800 0.0000 157310.1800 157310.1800 0.0000 LINE MINIMIZER BRACKET: DX 2.22566e-06 3.63146e-06 DU -0.413736 1.09686 DUDX -369298 -1718.97 607931 LINE MINIMIZER REDUCING GRADIENT FROM 2.2975e+07 TO 22975 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 24931.7810 38565.2975 10658.7912 4786.1501 -66.7001 40056.2875 0.0000 37702.9514 0.0000 156634.5585 0.0000 156634.5585 156634.5585 0.0000 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 24853.4350 38432.6776 10925.6395 4765.6759 -66.7639 39994.8682 0.0000 37704.2798 0.0000 156609.8121 0.0000 156609.8121 156609.8121 0.0000 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 24878.1670 38345.2351 11315.6358 4777.4398 -66.8194 40058.0457 0.0000 37705.6426 0.0000 157013.3466 0.0000 157013.3466 157013.3466 0.0000 LINE MINIMIZER BRACKET: DX 4.84677e-05 4.84677e-05 DU -24.7464 403.535 DUDX -6.1905e+06 4.16556e+06 1.27409e+07 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 24875.6662 38486.3565 10784.5542 4769.8121 -66.7365 40007.5172 0.0000 37703.6839 0.0000 156560.8535 0.0000 156560.8535 156560.8535 0.0000 LINE MINIMIZER BRACKET: DX 2.68799e-05 2.15878e-05 DU -73.705 48.9585 DUDX -6.1905e+06 273936 4.16556e+06 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 24879.8614 38493.6561 10768.8384 4770.8373 -66.7330 40010.7669 0.0000 37703.6101 0.0000 156560.8372 0.0000 156560.8372 156560.8372 0.0000 LINE MINIMIZER BRACKET: DX 2.41919e-05 2.68799e-06 DU -73.7213 0.0163009 DUDX -6.1905e+06 -264742 273936 LINE MINIMIZER REDUCING GRADIENT FROM 5.23328e+07 TO 52332.8 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 24777.9833 38345.0180 10606.1240 4809.2200 -66.7585 39924.0768 0.0000 37704.9033 0.0000 156100.5670 0.0000 156100.5670 156100.5670 0.0000 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 24757.2739 38228.1661 11108.7107 4848.3226 -66.7754 39949.3134 0.0000 37706.2249 0.0000 156531.2362 0.0000 156531.2362 156531.2362 0.0000 LINE MINIMIZER BRACKET: DX 2.77689e-05 2.77689e-05 DU -460.27 430.669 DUDX -5.23328e+07 6.70477e+06 2.10711e+07 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 24787.6662 38364.8402 10558.7516 4803.1690 -66.7553 39930.1815 0.0000 37704.7153 0.0000 156082.5684 0.0000 156082.5684 156082.5684 0.0000 LINE MINIMIZER BRACKET: DX 2.377e-05 3.99882e-06 DU -478.269 17.9985 DUDX -5.23328e+07 2.13839e+06 6.70477e+06 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 24794.2185 38376.9376 10537.7374 4799.5714 -66.7534 39934.8717 0.0000 37704.6038 0.0000 156081.1870 0.0000 156081.1870 156081.1870 0.0000 LINE MINIMIZER BRACKET: DX 2.1393e-05 2.377e-06 DU -479.65 1.38148 DUDX -5.23328e+07 -1.03267e+06 2.13839e+06 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 24792.0576 38373.0425 10543.8101 4800.7220 -66.7540 39933.2861 0.0000 37704.6395 0.0000 156080.8038 0.0000 156080.8038 156080.8038 0.0000 LINE MINIMIZER BRACKET: DX 7.60496e-07 1.61651e-06 DU -0.383201 1.76468 DUDX -1.03267e+06 18880 2.13839e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.20583e+07 TO 62058.3 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 24697.0010 38179.2148 10551.4982 4777.6428 -66.7834 39849.7717 0.0000 37706.0803 0.0000 155694.4255 0.0000 155694.4255 155694.4255 0.0000 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 24686.5729 38027.8158 10840.2404 4780.8388 -66.8030 39901.2060 0.0000 37707.5496 0.0000 155877.4204 0.0000 155877.4204 155877.4204 0.0000 LINE MINIMIZER BRACKET: DX 2.30437e-05 2.30437e-05 DU -386.378 182.995 DUDX -6.20583e+07 587912 1.60345e+07 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 24702.7087 38196.9522 10525.2196 4778.1041 -66.7810 39852.5563 0.0000 37705.9349 0.0000 155694.6948 0.0000 155694.6948 155694.6948 0.0000 LINE MINIMIZER BRACKET: DX 2.30437e-06 2.30437e-05 DU -0.269341 182.995 DUDX -833369 587912 1.60345e+07 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 24699.2788 38186.5584 10540.4780 4777.8153 -66.7824 39850.7729 0.0000 37706.0197 0.0000 155694.1407 0.0000 155694.1407 155694.1407 0.0000 LINE MINIMIZER BRACKET: DX 1.34326e-06 9.61105e-07 DU -0.55413 0.284789 DUDX -833369 3389.09 587912 LINE MINIMIZER REDUCING GRADIENT FROM 3.23017e+07 TO 32301.7 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 24546.8902 37973.9314 10312.4511 4763.9077 -66.7903 39709.7329 0.0000 37707.5158 0.0000 154947.6388 0.0000 154947.6388 154947.6388 0.0000 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 24470.2298 37805.7693 10378.5475 4760.6035 -66.7920 39696.3118 0.0000 37709.0401 0.0000 154753.7100 0.0000 154753.7100 154753.7100 0.0000 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 24472.3348 37683.7764 10601.8148 4766.7828 -66.7877 39840.0836 0.0000 37710.5923 0.0000 155008.5969 0.0000 155008.5969 155008.5969 0.0000 LINE MINIMIZER BRACKET: DX 3.92937e-05 3.92937e-05 DU -193.929 254.887 DUDX -1.07537e+07 719797 1.24341e+07 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 24474.4131 37820.5007 10364.3100 4760.5097 -66.7921 39691.2667 0.0000 37708.8865 0.0000 154753.0946 0.0000 154753.0946 154753.0946 0.0000 LINE MINIMIZER BRACKET: DX 3.53643e-05 3.92937e-06 DU -194.544 0.615381 DUDX -1.07537e+07 -405906 719797 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 24472.8133 37815.1322 10369.2675 4760.5325 -66.7921 39692.9113 0.0000 37708.9419 0.0000 154752.8067 0.0000 154752.8067 154752.8067 0.0000 LINE MINIMIZER BRACKET: DX 1.41769e-06 2.51167e-06 DU -0.287931 0.903312 DUDX -405906 -193.109 719797 LINE MINIMIZER REDUCING GRADIENT FROM 1.76769e+07 TO 17676.9 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 24261.7969 37612.7479 10275.2352 4731.4776 -66.7799 39345.2672 0.0000 37710.5650 0.0000 153870.3099 0.0000 153870.3099 153870.3099 0.0000 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 24126.8605 37445.8814 10340.6967 4718.8389 -66.7621 39134.5506 0.0000 37712.2125 0.0000 153412.2783 0.0000 153412.2783 153412.2783 0.0000 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 24068.0085 37314.4759 10560.6238 4722.6057 -66.7389 39078.1971 0.0000 37713.8841 0.0000 153391.0563 0.0000 153391.0563 153391.0563 0.0000 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 0.0418725 s/step 0.484636 days/ns 95.5 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 24086.0611 37218.1456 10923.7641 4742.9460 -66.7103 39266.2265 0.0000 37715.5794 0.0000 153886.0123 0.0000 153886.0123 153886.0123 0.0000 LINE MINIMIZER BRACKET: DX 6.37873e-05 6.37873e-05 DU -21.2221 494.956 DUDX -3.83021e+06 3.32946e+06 1.29854e+07 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 24085.2976 37369.8283 10442.1263 4718.8524 -66.7501 39081.7503 0.0000 37713.1212 0.0000 153344.2262 0.0000 153344.2262 153344.2262 0.0000 LINE MINIMIZER BRACKET: DX 3.47911e-05 2.89962e-05 DU -68.0522 46.8301 DUDX -3.83021e+06 -49515.9 3.32946e+06 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 24082.8573 37363.9652 10452.6071 4719.0743 -66.7490 39079.6020 0.0000 37713.1973 0.0000 153344.5541 0.0000 153344.5541 153344.5541 0.0000 LINE MINIMIZER BRACKET: DX 3.47911e-05 2.89962e-06 DU -68.0522 0.327984 DUDX -3.83021e+06 -49515.9 276114 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 24084.9159 37368.9310 10443.7020 4718.8840 -66.7499 39081.3993 0.0000 37713.1328 0.0000 153344.2152 0.0000 153344.2152 153344.2152 0.0000 LINE MINIMIZER BRACKET: DX 4.41427e-07 2.45819e-06 DU -0.0109467 0.33893 DUDX -49515.9 -80.038 276114 LINE MINIMIZER REDUCING GRADIENT FROM 1.64429e+07 TO 16442.9 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 23904.1010 37176.5487 10368.6291 4682.3028 -66.7244 38707.7250 0.0000 37715.0949 0.0000 152487.6771 0.0000 152487.6771 152487.6771 0.0000 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 23829.9946 37022.3848 10464.7218 4664.0012 -66.6912 38560.5620 0.0000 37717.0885 0.0000 152192.0618 0.0000 152192.0618 152192.0618 0.0000 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 23867.7275 36904.8082 10730.2322 4665.9087 -66.6509 38843.8256 0.0000 37719.1130 0.0000 152664.9643 0.0000 152664.9643 152664.9643 0.0000 LINE MINIMIZER BRACKET: DX 7.11569e-05 7.11569e-05 DU -295.615 472.902 DUDX -8.30534e+06 400717 1.4503e+07 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 23832.4552 37036.1281 10447.4177 4664.9658 -66.6948 38561.6396 0.0000 37716.8878 0.0000 152192.7995 0.0000 152192.7995 152192.7995 0.0000 LINE MINIMIZER BRACKET: DX 7.11569e-06 7.11569e-05 DU -0.737671 472.902 DUDX -600843 400717 1.4503e+07 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 23830.8384 37027.8002 10457.6447 4664.3605 -66.6926 38560.5405 0.0000 37717.0087 0.0000 152191.5004 0.0000 152191.5004 152191.5004 0.0000 LINE MINIMIZER BRACKET: DX 4.2891e-06 2.82659e-06 DU -1.29902 0.56135 DUDX -600843 -2344.62 400717 LINE MINIMIZER REDUCING GRADIENT FROM 2.16258e+07 TO 21625.8 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 23736.9527 36833.4614 10389.0503 4614.8984 -66.6743 38114.1639 0.0000 37719.3251 0.0000 151341.1775 0.0000 151341.1775 151341.1775 0.0000 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 23761.6197 36687.7326 10472.0702 4582.9209 -66.6482 37967.4919 0.0000 37721.6817 0.0000 151126.8688 0.0000 151126.8688 151126.8688 0.0000 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 23906.4509 36590.6058 10758.3430 4570.4191 -66.6170 38021.1228 0.0000 37724.0784 0.0000 151504.4031 0.0000 151504.4031 151504.4031 0.0000 LINE MINIMIZER BRACKET: DX 5.65097e-05 5.65097e-05 DU -214.309 377.534 DUDX -8.81871e+06 1.19391e+06 1.2629e+07 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 23752.3623 36702.5948 10453.0145 4585.8225 -66.6516 37974.3587 0.0000 37721.3974 0.0000 151122.8987 0.0000 151122.8987 151122.8987 0.0000 LINE MINIMIZER BRACKET: DX 4.97444e-05 6.76522e-06 DU -218.279 3.97011 DUDX -8.81871e+06 -17023.1 1.19391e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.81145e+07 TO 18114.5 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 23663.6577 36529.5026 10292.9559 4567.4977 -66.6063 37614.4230 0.0000 37723.9284 0.0000 150325.3590 0.0000 150325.3590 150325.3590 0.0000 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 23683.6512 36401.4590 10527.1178 4582.2307 -66.5607 37423.3930 0.0000 37726.4931 0.0000 150277.7841 0.0000 150277.7841 150277.7841 0.0000 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 23811.8109 36317.7435 11151.4206 4629.2854 -66.5151 37389.3030 0.0000 37729.0905 0.0000 150962.1388 0.0000 150962.1388 150962.1388 0.0000 LINE MINIMIZER BRACKET: DX 6.60107e-05 6.60107e-05 DU -47.5749 684.355 DUDX -6.58238e+06 5.14944e+06 1.48683e+07 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 23661.5470 36452.2139 10371.3529 4571.2568 -66.5807 37487.8402 0.0000 37725.3642 0.0000 150202.9943 0.0000 150202.9943 150202.9943 0.0000 LINE MINIMIZER BRACKET: DX 3.70576e-05 2.89531e-05 DU -122.365 74.7898 DUDX -6.58238e+06 9013.63 5.14944e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.13419e+07 TO 21341.9 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 23514.6761 36302.0350 10244.1352 4566.5816 -66.5032 37096.4545 0.0000 37728.1264 0.0000 149385.5057 0.0000 149385.5057 149385.5057 0.0000 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 23455.5185 36198.2350 10466.5913 4586.1463 -66.4254 36830.4840 0.0000 37730.9207 0.0000 149201.4703 0.0000 149201.4703 149201.4703 0.0000 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 23484.7102 36137.2644 11283.9229 4645.1264 -66.3475 36680.4724 0.0000 37733.7464 0.0000 149898.8953 0.0000 149898.8953 149898.8953 0.0000 LINE MINIMIZER BRACKET: DX 5.40446e-05 5.40446e-05 DU -184.035 697.425 DUDX -9.66786e+06 3.75101e+06 2.15921e+07 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 23462.5183 36221.0762 10363.8653 4578.0355 -66.4458 36888.8205 0.0000 37730.1853 0.0000 149178.0554 0.0000 149178.0554 149178.0554 0.0000 LINE MINIMIZER BRACKET: DX 3.98806e-05 1.41639e-05 DU -207.45 23.4149 DUDX -9.66786e+06 -347727 3.75101e+06 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 23461.5459 36218.6561 10372.4533 4578.7351 -66.4438 36882.6290 0.0000 37730.2587 0.0000 149177.8344 0.0000 149177.8344 149177.8344 0.0000 LINE MINIMIZER BRACKET: DX 1.41639e-06 1.27475e-05 DU -0.220979 23.6359 DUDX -347727 36619.6 3.75101e+06 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 23461.6405 36218.8967 10371.5787 4578.6641 -66.4440 36883.2446 0.0000 37730.2514 0.0000 149177.8319 0.0000 149177.8319 149177.8319 0.0000 LINE MINIMIZER BRACKET: DX 1.27475e-06 1.41639e-07 DU -0.223423 0.00244362 DUDX -347727 -2052.96 36619.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.5314e+07 TO 25314 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 23312.9930 36099.1894 10311.6584 4559.8475 -66.3844 36523.4674 0.0000 37733.0519 0.0000 148473.8232 0.0000 148473.8232 148473.8232 0.0000 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 23251.7880 36016.1474 10628.4788 4569.3400 -66.3229 36273.3555 0.0000 37735.8849 0.0000 148408.6717 0.0000 148408.6717 148408.6717 0.0000 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 23278.3395 35973.4839 11128.7722 4599.1967 -66.2602 36132.6616 0.0000 37738.7488 0.0000 148784.9425 0.0000 148784.9425 148784.9425 0.0000 LINE MINIMIZER BRACKET: DX 4.27954e-05 4.27954e-05 DU -65.1516 376.271 DUDX -8.32891e+06 4.11425e+06 1.39964e+07 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 23263.9781 36041.9841 10483.0983 4563.1424 -66.3455 36352.1398 0.0000 37734.8473 0.0000 148372.8446 0.0000 148372.8446 148372.8446 0.0000 LINE MINIMIZER BRACKET: DX 2.7177e-05 1.56184e-05 DU -100.979 35.8271 DUDX -8.32891e+06 364436 4.11425e+06 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 23267.2914 36047.0171 10460.5449 4562.3511 -66.3494 36367.3162 0.0000 37734.6671 0.0000 148372.8383 0.0000 148372.8383 148372.8383 0.0000 LINE MINIMIZER BRACKET: DX 2.44593e-05 2.7177e-06 DU -100.985 0.0062309 DUDX -8.32891e+06 -364348 364436 LINE MINIMIZER REDUCING GRADIENT FROM 2.75806e+07 TO 27580.6 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 23122.5441 35938.7536 10314.0417 4555.8410 -66.2957 36050.7987 0.0000 37737.5036 0.0000 147653.1871 0.0000 147653.1871 147653.1871 0.0000 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 23067.3023 35876.6628 10371.5824 4567.3840 -66.2450 35836.5183 0.0000 37740.3711 0.0000 147393.5759 0.0000 147393.5759 147393.5759 0.0000 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 23100.3282 35862.5105 10549.6199 4595.6368 -66.1977 35726.9793 0.0000 37743.2687 0.0000 147512.1456 0.0000 147512.1456 147512.1456 0.0000 LINE MINIMIZER BRACKET: DX 3.85223e-05 3.85223e-05 DU -259.611 118.57 DUDX -1.20921e+07 -1.68542e+06 7.80101e+06 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 23066.7551 35870.6418 10395.4684 4571.0953 -66.2364 35809.3030 0.0000 37740.8816 0.0000 147387.9088 0.0000 147387.9088 147387.9088 0.0000 LINE MINIMIZER BRACKET: DX 6.81515e-06 3.17071e-05 DU -5.66712 124.237 DUDX -1.68542e+06 18690.9 7.80101e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.88711e+07 TO 18871.1 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 22924.7860 35776.7277 10657.2542 4546.9895 -66.1862 35564.5480 0.0000 37743.8471 0.0000 147147.9664 0.0000 147147.9664 147147.9664 0.0000 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 22864.0212 35724.7047 10990.6632 4539.7564 -66.1354 35416.3680 0.0000 37746.8508 0.0000 147216.2289 0.0000 147216.2289 147216.2289 0.0000 LINE MINIMIZER BRACKET: DX 5.47472e-05 5.47472e-05 DU -239.942 68.2625 DUDX -1.88711e+07 -264399 3.5165e+06 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 22915.0366 35769.4462 10693.6364 4545.6120 -66.1811 35545.2324 0.0000 37744.1457 0.0000 147146.9282 0.0000 147146.9282 147146.9282 0.0000 LINE MINIMIZER BRACKET: DX 5.47472e-06 4.92725e-05 DU -1.03818 69.3007 DUDX -264399 -107499 3.5165e+06 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 22906.9567 35763.2773 10725.2309 4544.4550 -66.1766 35528.6748 0.0000 37744.4148 0.0000 147146.8330 0.0000 147146.8330 147146.8330 0.0000 LINE MINIMIZER BRACKET: DX 4.92725e-06 4.43453e-05 DU -0.095205 69.3959 DUDX -107499 76147.4 3.5165e+06 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 22910.1001 35765.6935 10712.7494 4544.9060 -66.1784 35535.1837 0.0000 37744.3074 0.0000 147146.7616 0.0000 147146.7616 147146.7616 0.0000 LINE MINIMIZER BRACKET: DX 2.96224e-06 1.96501e-06 DU -0.166577 0.0713723 DUDX -107499 -2352.24 76147.4 LINE MINIMIZER REDUCING GRADIENT FROM 7.00718e+07 TO 70071.8 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 22809.2687 35676.2473 10277.8485 4550.0676 -66.1702 35396.8133 0.0000 37745.8607 0.0000 146389.9358 0.0000 146389.9358 146389.9358 0.0000 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 22732.4970 35603.3761 10229.9356 4566.4993 -66.1614 35302.0403 0.0000 37747.4195 0.0000 146115.6063 0.0000 146115.6063 146115.6063 0.0000 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 22681.5058 35552.3043 10290.5453 4585.7624 -66.1519 35256.7401 0.0000 37748.9841 0.0000 146049.6900 0.0000 146049.6900 146049.6900 0.0000 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 22658.6997 35523.6154 10418.2461 4608.3261 -66.1414 35277.4770 0.0000 37750.5537 0.0000 146170.7766 0.0000 146170.7766 146170.7766 0.0000 LINE MINIMIZER BRACKET: DX 1.83393e-05 1.83393e-05 DU -65.9163 121.087 DUDX -8.67206e+06 1.38497e+06 1.21339e+07 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 22686.9703 35558.0597 10277.7411 4582.9066 -66.1533 35259.6363 0.0000 37748.7661 0.0000 146047.9269 0.0000 146047.9269 146047.9269 0.0000 LINE MINIMIZER BRACKET: DX 1.57888e-05 2.55053e-06 DU -67.6794 1.76311 DUDX -8.67206e+06 -544.679 1.38497e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.39243e+07 TO 13924.3 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 22448.9313 35431.8891 10110.7868 4546.9284 -66.1105 34929.8615 0.0000 37750.5698 0.0000 145152.8565 0.0000 145152.8565 145152.8565 0.0000 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 22273.4759 35328.5415 10300.9700 4533.5534 -66.0675 34686.5795 0.0000 37752.3812 0.0000 144809.4339 0.0000 144809.4339 144809.4339 0.0000 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 22161.7384 35247.2781 10846.8836 4542.8422 -66.0243 34532.9799 0.0000 37754.2001 0.0000 145019.8980 0.0000 145019.8980 145019.8980 0.0000 LINE MINIMIZER BRACKET: DX 8.93621e-05 8.93621e-05 DU -343.423 210.464 DUDX -7.00192e+06 -659435 5.21861e+06 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 22258.1280 35318.5790 10344.4071 4533.4847 -66.0628 34665.2397 0.0000 37752.5798 0.0000 144806.3556 0.0000 144806.3556 144806.3556 0.0000 LINE MINIMIZER BRACKET: DX 9.77378e-06 7.95883e-05 DU -3.07831 213.542 DUDX -659435 27990.7 5.21861e+06 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 22259.6284 35319.5634 10339.8680 4533.4793 -66.0633 34667.3257 0.0000 37752.5599 0.0000 144806.3615 0.0000 144806.3615 144806.3615 0.0000 LINE MINIMIZER BRACKET: DX 9.77378e-07 7.95883e-05 DU -0.00594315 213.542 DUDX -40331 27990.7 5.21861e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.96116e+07 TO 19611.6 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 22053.8007 35160.1576 10338.0662 4504.9466 -66.0487 34261.9958 0.0000 37754.8894 0.0000 144007.8075 0.0000 144007.8075 144007.8075 0.0000 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 21953.5078 35038.1472 10626.0833 4492.9031 -66.0318 33971.7163 0.0000 37757.2392 0.0000 143773.5650 0.0000 143773.5650 143773.5650 0.0000 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 21959.2041 34958.9913 11022.3741 4490.7707 -66.0132 33793.0819 0.0000 37759.6088 0.0000 143918.0177 0.0000 143918.0177 143918.0177 0.0000 LINE MINIMIZER BRACKET: DX 7.33415e-05 7.33415e-05 DU -234.243 144.453 DUDX -5.91066e+06 -661091 4.79623e+06 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 21948.3888 35025.7992 10669.4957 4492.0785 -66.0296 33943.1221 0.0000 37757.5359 0.0000 143770.3906 0.0000 143770.3906 143770.3906 0.0000 LINE MINIMIZER BRACKET: DX 9.21538e-06 6.41262e-05 DU -3.1744 147.627 DUDX -661091 -26557.7 4.79623e+06 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 21945.8145 35017.6109 10700.6528 4491.5974 -66.0280 33924.2595 0.0000 37757.7424 0.0000 143771.6496 0.0000 143771.6496 143771.6496 0.0000 LINE MINIMIZER BRACKET: DX 9.21538e-06 6.41262e-06 DU -3.1744 1.25905 DUDX -661091 -26557.7 420013 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 21948.0949 35024.9654 10672.5759 4492.0269 -66.0294 33941.1976 0.0000 37757.5565 0.0000 143770.3877 0.0000 143770.3877 143770.3877 0.0000 LINE MINIMIZER BRACKET: DX 6.41262e-07 5.77135e-06 DU -0.00283711 1.26189 DUDX -26557.7 17899.4 420013 LINE MINIMIZER REDUCING GRADIENT FROM 2.55695e+07 TO 25569.5 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 21897.4974 34920.5321 10343.7850 4442.6442 -65.9819 33691.2254 0.0000 37759.5914 0.0000 142989.2936 0.0000 142989.2936 142989.2936 0.0000 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 21916.7731 34840.8407 10653.1287 4440.5135 -65.9293 33553.4375 0.0000 37761.6393 0.0000 143100.4035 0.0000 143100.4035 143100.4035 0.0000 LINE MINIMIZER BRACKET: DX 4.4869e-05 4.4869e-05 DU -781.094 111.11 DUDX -2.55695e+07 -9.8382e+06 1.86033e+07 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 21896.7717 34886.0043 10349.8574 4434.0433 -65.9615 33621.5404 0.0000 37760.4079 0.0000 142882.6635 0.0000 142882.6635 142882.6635 0.0000 LINE MINIMIZER BRACKET: DX 1.79232e-05 2.69458e-05 DU -106.63 217.74 DUDX -9.8382e+06 -1.4769e+06 1.86033e+07 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 21897.6292 34881.1463 10361.3119 4433.5070 -65.9584 33612.6725 0.0000 37760.5308 0.0000 142880.8393 0.0000 142880.8393 142880.8393 0.0000 LINE MINIMIZER BRACKET: DX 2.69458e-06 2.42513e-05 DU -1.82415 219.564 DUDX -1.4769e+06 142674 1.86033e+07 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 21897.5321 34881.6284 10360.0132 4433.5503 -65.9587 33613.5397 0.0000 37760.5186 0.0000 142880.8235 0.0000 142880.8235 142880.8235 0.0000 LINE MINIMIZER BRACKET: DX 2.42513e-06 2.69458e-07 DU -1.83997 0.0158185 DUDX -1.4769e+06 -24631.4 142674 LINE MINIMIZER REDUCING GRADIENT FROM 3.69356e+07 TO 36935.6 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 21894.7461 34758.4672 10393.2595 4391.1861 -65.9126 33450.1874 0.0000 37762.7052 0.0000 142584.6388 0.0000 142584.6388 142584.6388 0.0000 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 21954.3991 34655.8271 10841.6995 4389.4721 -65.8643 33420.4052 0.0000 37764.9078 0.0000 142960.8466 0.0000 142960.8466 142960.8466 0.0000 LINE MINIMIZER BRACKET: DX 3.0948e-05 3.0948e-05 DU -296.185 376.208 DUDX -3.69356e+07 8.75673e+06 1.58923e+07 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 21889.7833 34786.7767 10286.4302 4395.1514 -65.9239 33478.0587 0.0000 37762.1815 0.0000 142532.4579 0.0000 142532.4579 142532.4579 0.0000 LINE MINIMIZER BRACKET: DX 2.35545e-05 7.39348e-06 DU -348.366 52.1808 DUDX -3.69356e+07 4.75558e+06 8.75673e+06 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 21888.8128 34798.0194 10251.5413 4397.4159 -65.9282 33490.8072 0.0000 37761.9786 0.0000 142522.6471 0.0000 142522.6471 142522.6471 0.0000 LINE MINIMIZER BRACKET: DX 2.06889e-05 2.86552e-06 DU -358.176 9.81084 DUDX -3.69356e+07 1.92465e+06 4.75558e+06 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 21888.4424 34806.2102 10230.7653 4399.3926 -65.9313 33500.6720 0.0000 37761.8323 0.0000 142521.3835 0.0000 142521.3835 142521.3835 0.0000 LINE MINIMIZER BRACKET: DX 1.86201e-05 2.06889e-06 DU -359.44 1.26362 DUDX -3.69356e+07 -806843 1.92465e+06 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 21888.5196 34803.8736 10236.2152 4398.7979 -65.9304 33497.8087 0.0000 37761.8739 0.0000 142521.1586 0.0000 142521.1586 142521.1586 0.0000 LINE MINIMIZER BRACKET: DX 5.88762e-07 1.48013e-06 DU -0.224917 1.48854 DUDX -806843 34165.3 1.92465e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.01961e+07 TO 30196.1 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 21830.6000 34652.1567 10064.7897 4385.7203 -65.9011 33262.7655 0.0000 37764.3483 0.0000 141894.4793 0.0000 141894.4793 141894.4793 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 21842.5043 34535.4043 10327.5585 4400.7513 -65.8718 33142.6069 0.0000 37766.8449 0.0000 141949.7982 0.0000 141949.7982 141949.7982 0.0000 LINE MINIMIZER BRACKET: DX 4.0268e-05 4.0268e-05 DU -626.679 55.3189 DUDX -3.01961e+07 -5.65562e+06 8.12135e+06 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 21826.6169 34600.7370 10134.1584 4388.8567 -65.8893 33200.4116 0.0000 37765.3500 0.0000 141850.2413 0.0000 141850.2413 141850.2413 0.0000 LINE MINIMIZER BRACKET: DX 1.61992e-05 2.40688e-05 DU -44.2381 99.557 DUDX -5.65562e+06 101876 8.12135e+06 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 21826.4950 34605.6128 10124.8841 4388.3643 -65.8905 33205.8095 0.0000 37765.2497 0.0000 141850.5250 0.0000 141850.5250 141850.5250 0.0000 LINE MINIMIZER BRACKET: DX 1.61992e-06 2.40688e-05 DU -0.283756 99.557 DUDX -452741 101876 8.12135e+06 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 21826.5857 34601.6290 10132.4161 4388.7632 -65.8895 33201.3900 0.0000 37765.3316 0.0000 141850.2261 0.0000 141850.2261 141850.2261 0.0000 LINE MINIMIZER BRACKET: DX 1.32207e-06 2.97844e-07 DU -0.298935 0.0151791 DUDX -452741 133.612 101876 LINE MINIMIZER REDUCING GRADIENT FROM 1.63878e+07 TO 16387.8 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 21692.5130 34396.3012 10124.0457 4367.7248 -65.8424 32782.9906 0.0000 37768.4509 0.0000 141066.1839 0.0000 141066.1839 141066.1839 0.0000 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 21678.9046 34247.6017 10534.2740 4383.5472 -65.7959 32527.2442 0.0000 37771.5890 0.0000 141077.3649 0.0000 141077.3649 141077.3649 0.0000 LINE MINIMIZER BRACKET: DX 8.31103e-05 8.31103e-05 DU -784.042 11.181 DUDX -1.63878e+07 -4.21344e+06 4.30773e+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 21670.6104 34317.0091 10280.4568 4371.2286 -65.8197 32640.0114 0.0000 37769.9690 0.0000 140983.4655 0.0000 140983.4655 140983.4655 0.0000 LINE MINIMIZER BRACKET: DX 4.02694e-05 4.28409e-05 DU -82.7184 93.8994 DUDX -4.21344e+06 45135.9 4.30773e+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 21671.5143 34324.3272 10261.0817 4370.5206 -65.8220 32652.6723 0.0000 37769.8169 0.0000 140984.1110 0.0000 140984.1110 140984.1110 0.0000 LINE MINIMIZER BRACKET: DX 4.02694e-06 4.28409e-05 DU -0.645507 93.8994 DUDX -366171 45135.9 4.30773e+06 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 21670.6957 34317.8064 10278.2895 4371.1470 -65.8200 32641.3847 0.0000 37769.9523 0.0000 140983.4555 0.0000 140983.4555 140983.4555 0.0000 LINE MINIMIZER BRACKET: DX 3.58456e-06 4.42381e-07 DU -0.655482 0.00997475 DUDX -366171 70.5085 45135.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.61012e+07 TO 16101.2 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 21494.8558 34148.2789 10101.9097 4365.8806 -65.7684 32311.2056 0.0000 37772.9975 0.0000 140129.3597 0.0000 140129.3597 140129.3597 0.0000 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 21441.6078 34024.2239 10212.4022 4388.8917 -65.7204 32108.9151 0.0000 37776.0755 0.0000 139886.3957 0.0000 139886.3957 139886.3957 0.0000 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 21514.2114 33946.0255 10571.1394 4440.6126 -65.6763 32038.3655 0.0000 37779.1856 0.0000 140223.8638 0.0000 140223.8638 140223.8638 0.0000 LINE MINIMIZER BRACKET: DX 7.58823e-05 7.58823e-05 DU -242.964 337.468 DUDX -7.1379e+06 665477 8.21436e+06 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 21441.3214 34034.5690 10189.6106 4385.3050 -65.7251 32123.3952 0.0000 37775.7662 0.0000 139884.2422 0.0000 139884.2422 139884.2422 0.0000 LINE MINIMIZER BRACKET: DX 6.82941e-05 7.58823e-06 DU -245.117 2.15342 DUDX -7.1379e+06 -98379.8 665477 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 21441.2878 34033.2117 10192.4041 4385.7506 -65.7245 32121.4586 0.0000 37775.8060 0.0000 139884.1943 0.0000 139884.1943 139884.1943 0.0000 LINE MINIMIZER BRACKET: DX 9.76712e-07 6.61152e-06 DU -0.0479753 2.2014 DUDX -98379.8 97.3305 665477 LINE MINIMIZER REDUCING GRADIENT FROM 1.62821e+07 TO 16282.1 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 21272.6525 33894.5793 9919.4087 4395.0337 -65.7352 31915.2642 0.0000 37779.0434 0.0000 139110.2466 0.0000 139110.2466 139110.2466 0.0000 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 21214.5731 33794.9967 10069.3176 4443.0878 -65.7526 31805.2806 0.0000 37782.3140 0.0000 139043.8171 0.0000 139043.8171 139043.8171 0.0000 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 21270.2156 33734.7245 10604.9938 4529.5331 -65.7769 31790.0465 0.0000 37785.6169 0.0000 139649.3534 0.0000 139649.3534 139649.3534 0.0000 LINE MINIMIZER BRACKET: DX 7.08712e-05 7.08712e-05 DU -66.4295 605.536 DUDX -5.93865e+06 3.97715e+06 1.28782e+07 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 21224.5666 33830.6098 9958.1149 4418.9126 -65.7448 31838.4803 0.0000 37780.9866 0.0000 138985.9261 0.0000 138985.9261 138985.9261 0.0000 LINE MINIMIZER BRACKET: DX 4.21942e-05 2.8677e-05 DU -124.321 57.891 DUDX -5.93865e+06 34508.3 3.97715e+06 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 21227.5943 33836.3875 9947.4422 4415.8971 -65.7437 31844.6597 0.0000 37780.7917 0.0000 138987.0288 0.0000 138987.0288 138987.0288 0.0000 LINE MINIMIZER BRACKET: DX 4.21942e-06 2.8677e-05 DU -1.10271 57.891 DUDX -557605 34508.3 3.97715e+06 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 21224.8515 33831.1813 9956.9806 4418.6048 -65.7447 31839.0833 0.0000 37780.9670 0.0000 138985.9239 0.0000 138985.9239 138985.9239 0.0000 LINE MINIMIZER BRACKET: DX 3.79747e-06 4.21942e-07 DU -1.10487 0.00215936 DUDX -557605 -24593.9 34508.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.44577e+07 TO 14457.7 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 20968.4416 33657.3930 9885.0208 4399.2082 -65.6865 31613.7756 0.0000 37784.7258 0.0000 138242.8786 0.0000 138242.8786 138242.8786 0.0000 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 20826.8494 33528.3903 10218.2387 4408.7905 -65.6301 31490.7545 0.0000 37788.5282 0.0000 138195.9215 0.0000 138195.9215 138195.9215 0.0000 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 20803.9223 33446.2692 10903.5545 4444.7495 -65.5766 31472.4346 0.0000 37792.3731 0.0000 138797.7266 0.0000 138797.7266 138797.7266 0.0000 LINE MINIMIZER BRACKET: DX 8.10583e-05 8.10583e-05 DU -46.9571 601.805 DUDX -4.75369e+06 3.44298e+06 1.17419e+07 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 20873.1575 33577.9715 10030.3920 4401.2786 -65.6540 31531.0080 0.0000 37786.8955 0.0000 138135.0492 0.0000 138135.0492 138135.0492 0.0000 LINE MINIMIZER BRACKET: DX 4.63663e-05 3.4692e-05 DU -107.829 60.8722 DUDX -4.75369e+06 46237.7 3.44298e+06 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 20880.9760 33585.2420 10010.2180 4400.6551 -65.6572 31537.7997 0.0000 37786.6779 0.0000 138135.9115 0.0000 138135.9115 138135.9115 0.0000 LINE MINIMIZER BRACKET: DX 4.63663e-06 3.4692e-05 DU -0.862241 60.8722 DUDX -418688 46237.7 3.44298e+06 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 20873.9221 33578.6918 10028.3207 4401.2122 -65.6543 31531.6723 0.0000 37786.8737 0.0000 138135.0385 0.0000 138135.0385 138135.0385 0.0000 LINE MINIMIZER BRACKET: DX 4.17296e-06 4.63663e-07 DU -0.872928 0.0106869 DUDX -418688 -114.556 46237.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.89172e+07 TO 18917.2 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 20664.2791 33413.8398 9959.7600 4370.1142 -65.5996 31337.8824 0.0000 37790.4235 0.0000 137470.6994 0.0000 137470.6994 137470.6994 0.0000 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 20550.4393 33280.8773 10524.2983 4367.8157 -65.5471 31232.1318 0.0000 37794.0096 0.0000 137684.0249 0.0000 137684.0249 137684.0249 0.0000 LINE MINIMIZER BRACKET: DX 5.44829e-05 5.44829e-05 DU -664.339 213.325 DUDX -1.89172e+07 -5.40788e+06 1.18978e+07 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 20621.5024 33372.3168 10043.8273 4365.4650 -65.5842 31297.8935 0.0000 37791.4599 0.0000 137426.8808 0.0000 137426.8808 137426.8808 0.0000 LINE MINIMIZER BRACKET: DX 1.58011e-05 3.86819e-05 DU -43.8187 257.144 DUDX -5.40788e+06 7931.2 1.18978e+07 LINE MINIMIZER REDUCING GRADIENT FROM 2.54066e+07 TO 25406.6 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 20488.1131 33218.2557 9869.5653 4373.4710 -65.5601 31145.4304 0.0000 37794.9301 0.0000 136824.2055 0.0000 136824.2055 136824.2055 0.0000 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 20443.4722 33098.7381 10127.8746 4413.0497 -65.5390 31073.6189 0.0000 37798.4330 0.0000 136889.6475 0.0000 136889.6475 136889.6475 0.0000 LINE MINIMIZER BRACKET: DX 3.80099e-05 3.80099e-05 DU -602.675 65.442 DUDX -2.54066e+07 -7.19727e+06 1.02958e+07 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 20459.5421 33165.8012 9921.8162 4385.8684 -65.5512 31106.1166 0.0000 37796.3395 0.0000 136769.9327 0.0000 136769.9327 136769.9327 0.0000 LINE MINIMIZER BRACKET: DX 1.53363e-05 2.26737e-05 DU -54.2728 119.715 DUDX -7.19727e+06 100971 1.02958e+07 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 20461.7532 33170.7921 9913.2990 4384.4004 -65.5521 31109.4399 0.0000 37796.1984 0.0000 136770.3308 0.0000 136770.3308 136770.3308 0.0000 LINE MINIMIZER BRACKET: DX 1.53363e-06 2.26737e-05 DU -0.398137 119.715 DUDX -620615 100971 1.02958e+07 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 20459.8430 33166.4966 9920.5804 4385.6599 -65.5514 31106.5736 0.0000 37796.3198 0.0000 136769.9219 0.0000 136769.9219 136769.9219 0.0000 LINE MINIMIZER BRACKET: DX 1.3189e-06 2.14728e-07 DU -0.408971 0.0108341 DUDX -620615 124.495 100971 LINE MINIMIZER REDUCING GRADIENT FROM 1.30744e+07 TO 13074.4 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 20337.9390 33017.3411 9768.9118 4396.6555 -65.5750 30941.9926 0.0000 37799.4911 0.0000 136196.7561 0.0000 136196.7561 136196.7561 0.0000 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 0.0410743 s/step 0.475397 days/ns 95.6992 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 20289.4818 32899.5374 9794.0155 4423.5496 -65.6008 30830.9144 0.0000 37802.6921 0.0000 135974.5899 0.0000 135974.5899 135974.5899 0.0000 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 20314.3896 32813.6171 9992.7854 4466.2818 -65.6273 30776.1325 0.0000 37805.9220 0.0000 136103.5011 0.0000 136103.5011 136103.5011 0.0000 LINE MINIMIZER BRACKET: DX 6.43255e-05 6.43255e-05 DU -222.166 128.911 DUDX -6.19606e+06 -704150 4.66641e+06 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 20288.5731 32886.5507 9810.3147 4428.2293 -65.6042 30820.5068 0.0000 37803.1103 0.0000 135971.6806 0.0000 135971.6806 135971.6806 0.0000 LINE MINIMIZER BRACKET: DX 8.36254e-06 5.59629e-05 DU -2.9093 131.82 DUDX -704150 7944.74 4.66641e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.4791e+07 TO 14791 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 20234.2229 32760.7418 9683.8980 4414.3396 -65.6096 30646.7577 0.0000 37806.1253 0.0000 135480.4757 0.0000 135480.4757 135480.4757 0.0000 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 20239.5621 32659.9590 9782.6076 4416.5839 -65.6131 30509.9826 0.0000 37809.1635 0.0000 135352.2456 0.0000 135352.2456 135352.2456 0.0000 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 20304.7855 32585.2154 10070.9722 4433.7252 -65.6141 30413.3894 0.0000 37812.2241 0.0000 135554.6977 0.0000 135554.6977 135554.6977 0.0000 LINE MINIMIZER BRACKET: DX 5.19363e-05 5.19363e-05 DU -128.23 202.452 DUDX -5.89671e+06 836291 6.85964e+06 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 20235.5829 32671.2946 9758.7740 4415.4289 -65.6128 30525.1579 0.0000 37808.7779 0.0000 135349.4033 0.0000 135349.4033 135349.4033 0.0000 LINE MINIMIZER BRACKET: DX 4.53659e-05 6.57037e-06 DU -131.072 2.84233 DUDX -5.89671e+06 26797.9 836291 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 20233.3943 32679.3632 9744.1287 4414.7737 -65.6125 30536.0048 0.0000 37808.5118 0.0000 135350.5641 0.0000 135350.5641 135350.5641 0.0000 LINE MINIMIZER BRACKET: DX 4.53659e-06 6.57037e-06 DU -1.16076 2.84233 DUDX -539550 26797.9 836291 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 20235.3435 32672.0926 9757.2422 4415.3581 -65.6128 30526.2291 0.0000 37808.7513 0.0000 135349.4039 0.0000 135349.4039 135349.4039 0.0000 LINE MINIMIZER BRACKET: DX 4.53659e-07 6.57037e-06 DU -0.000639482 2.84233 DUDX -29562 26797.9 836291 LINE MINIMIZER REDUCING GRADIENT FROM 1.6693e+07 TO 16693 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 20192.1436 32559.4760 9629.0554 4417.0430 -65.6229 30307.1807 0.0000 37811.6742 0.0000 134850.9501 0.0000 134850.9501 134850.9501 0.0000 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 20195.8660 32473.0596 9655.5429 4427.3825 -65.6335 30132.9049 0.0000 37814.6207 0.0000 134633.7432 0.0000 134633.7432 134633.7432 0.0000 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 20246.5376 32413.5198 9803.8898 4444.9552 -65.6442 30010.7753 0.0000 37817.5921 0.0000 134671.6256 0.0000 134671.6256 134671.6256 0.0000 LINE MINIMIZER BRACKET: DX 4.38787e-05 4.38787e-05 DU -217.207 37.8824 DUDX -8.05673e+06 -1.95645e+06 3.63212e+06 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 20208.1182 32449.3298 9694.6868 4432.7019 -65.6372 30084.2184 0.0000 37815.6487 0.0000 134619.0667 0.0000 134619.0667 134619.0667 0.0000 LINE MINIMIZER BRACKET: DX 1.52221e-05 2.86566e-05 DU -14.6765 52.5589 DUDX -1.95645e+06 19264.9 3.63212e+06 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 20206.6386 32451.5565 9690.1543 4432.1321 -65.6368 30088.7954 0.0000 37815.5458 0.0000 134619.1860 0.0000 134619.1860 134619.1860 0.0000 LINE MINIMIZER BRACKET: DX 1.52221e-06 2.86566e-05 DU -0.119344 52.5589 DUDX -176020 19264.9 3.63212e+06 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 20207.9677 32449.5510 9694.2275 4432.6445 -65.6371 30084.6732 0.0000 37815.6384 0.0000 134619.0652 0.0000 134619.0652 134619.0652 0.0000 LINE MINIMIZER BRACKET: DX 1.36999e-06 1.52221e-07 DU -0.120777 0.00143271 DUDX -176020 -243.389 19264.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.03287e+07 TO 20328.7 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 20170.8238 32361.3554 9575.3410 4423.5196 -65.6396 29785.6605 0.0000 37818.5673 0.0000 134069.6282 0.0000 134069.6282 134069.6282 0.0000 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 20177.1135 32298.4281 9609.5834 4426.3886 -65.6408 29542.3645 0.0000 37821.5208 0.0000 133809.7582 0.0000 133809.7582 133809.7582 0.0000 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 20227.8115 32261.2850 9784.5973 4440.6133 -65.6407 29357.1584 0.0000 37824.4997 0.0000 133830.3246 0.0000 133830.3246 133830.3246 0.0000 LINE MINIMIZER BRACKET: DX 3.53001e-05 3.53001e-05 DU -259.87 20.5665 DUDX -1.147e+07 -3.2976e+06 4.34617e+06 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 20193.1661 32279.4623 9668.1400 4431.1032 -65.6409 29456.4301 0.0000 37822.7834 0.0000 133785.4443 0.0000 133785.4443 133785.4443 0.0000 LINE MINIMIZER BRACKET: DX 1.49999e-05 2.03002e-05 DU -24.3139 44.8803 DUDX -3.2976e+06 35915 4.34617e+06 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 20191.1978 32281.1481 9661.1861 4430.5415 -65.6409 29464.5467 0.0000 37822.6570 0.0000 133785.6362 0.0000 133785.6362 133785.6362 0.0000 LINE MINIMIZER BRACKET: DX 1.49999e-06 2.03002e-05 DU -0.191886 44.8803 DUDX -291969 35915 4.34617e+06 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 20192.9465 32279.6448 9667.3662 4431.0407 -65.6409 29457.3145 0.0000 37822.7696 0.0000 133785.4413 0.0000 133785.4413 133785.4413 0.0000 LINE MINIMIZER BRACKET: DX 1.33558e-06 1.64404e-07 DU -0.194835 0.00294935 DUDX -291969 40.0544 35915 LINE MINIMIZER REDUCING GRADIENT FROM 1.68177e+07 TO 16817.7 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 20107.3464 32218.0281 9570.8154 4427.5284 -65.6328 29164.7937 0.0000 37825.7272 0.0000 133248.6064 0.0000 133248.6064 133248.6064 0.0000 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 20066.4948 32180.8588 9611.4981 4436.4649 -65.6237 28938.0217 0.0000 37828.7098 0.0000 132996.4243 0.0000 132996.4243 132996.4243 0.0000 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 20071.3170 32167.7215 9799.1190 4459.0030 -65.6137 28776.1475 0.0000 37831.7185 0.0000 133039.4128 0.0000 133039.4128 133039.4128 0.0000 LINE MINIMIZER BRACKET: DX 4.18694e-05 4.18694e-05 DU -252.182 42.9885 DUDX -9.44172e+06 -2.56594e+06 4.70026e+06 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 20062.9224 32173.4359 9660.7954 4442.8841 -65.6203 28872.7552 0.0000 37829.7813 0.0000 132976.9541 0.0000 132976.9541 132976.9541 0.0000 LINE MINIMIZER BRACKET: DX 1.49519e-05 2.69175e-05 DU -19.4702 62.4587 DUDX -2.56594e+06 -28193.9 4.70026e+06 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 20062.9013 32172.4235 9671.7102 4444.2283 -65.6196 28861.8835 0.0000 37829.9745 0.0000 132977.5017 0.0000 132977.5017 132977.5017 0.0000 LINE MINIMIZER BRACKET: DX 1.49519e-05 2.69175e-06 DU -19.4702 0.547605 DUDX -2.56594e+06 -28193.9 435475 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 20062.9117 32173.3302 9661.8585 4443.0159 -65.6202 28871.6560 0.0000 37829.8006 0.0000 132976.9527 0.0000 132976.9527 132976.9527 0.0000 LINE MINIMIZER BRACKET: DX 2.69175e-07 2.42258e-06 DU -0.00141065 0.549016 DUDX -28193.9 18074.1 435475 LINE MINIMIZER REDUCING GRADIENT FROM 1.44141e+07 TO 14414.1 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 19930.7488 32117.7704 9585.7891 4448.5126 -65.5996 28607.6841 0.0000 37832.8865 0.0000 132457.7919 0.0000 132457.7919 132457.7919 0.0000 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 19852.7784 32088.6671 9675.1757 4473.1092 -65.5791 28400.8181 0.0000 37835.9989 0.0000 132260.9683 0.0000 132260.9683 132260.9683 0.0000 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 19829.9069 32085.7300 9958.8961 4518.4729 -65.5587 28253.0447 0.0000 37839.1373 0.0000 132419.6292 0.0000 132419.6292 132419.6292 0.0000 LINE MINIMIZER BRACKET: DX 4.92112e-05 4.92112e-05 DU -196.824 158.661 DUDX -7.36432e+06 -521299 7.08265e+06 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 19847.9955 32087.2029 9694.2312 4476.6867 -65.5770 28383.3354 0.0000 37836.3115 0.0000 132260.1861 0.0000 132260.1861 132260.1861 0.0000 LINE MINIMIZER BRACKET: DX 4.92112e-06 4.42901e-05 DU -0.782135 159.443 DUDX -521299 204890 7.08265e+06 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 19849.2865 32087.5888 9688.6670 4475.6581 -65.5776 28388.1984 0.0000 37836.2234 0.0000 132260.0446 0.0000 132260.0446 132260.0446 0.0000 LINE MINIMIZER BRACKET: DX 3.53544e-06 1.38568e-06 DU -0.923715 0.14158 DUDX -521299 -475.926 204890 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.08263e+07 TO 20826.3 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 19729.0253 32016.3417 9494.0128 4456.5548 -65.5682 28300.5094 0.0000 37836.2618 0.0000 131767.1376 0.0000 131767.1376 131767.1376 0.0000 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 19628.6654 31945.6800 9635.8709 4485.7851 -65.5591 28233.0690 0.0000 37836.2946 0.0000 131699.8060 0.0000 131699.8060 131699.8060 0.0000 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 19549.1385 31881.7847 9886.0870 4525.7863 -65.5498 28186.2795 0.0000 37836.3220 0.0000 131799.8482 0.0000 131799.8482 131799.8482 0.0000 LINE MINIMIZER BRACKET: DX 4.32367e-05 4.32367e-05 DU -67.3316 100.042 DUDX -4.63783e+06 701651 3.82505e+06 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 19642.9162 31956.3059 9604.8496 4479.9877 -65.5605 28242.2076 0.0000 37836.2899 0.0000 131696.9965 0.0000 131696.9965 131696.9965 0.0000 LINE MINIMIZER BRACKET: DX 3.65218e-05 6.71494e-06 DU -70.1411 2.80956 DUDX -4.63783e+06 127977 701651 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 19650.8760 31962.1521 9589.0456 4476.9460 -65.5612 28247.3854 0.0000 37836.2873 0.0000 131697.1312 0.0000 131697.1312 131697.1312 0.0000 LINE MINIMIZER BRACKET: DX 3.65218e-06 6.71494e-06 DU -0.1347 2.80956 DUDX -204547 127977 701651 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 19645.9883 31958.5697 9598.6223 4478.7965 -65.5608 28244.2000 0.0000 37836.2889 0.0000 131696.9049 0.0000 131696.9049 131696.9049 0.0000 LINE MINIMIZER BRACKET: DX 2.23462e-06 1.41756e-06 DU -0.226315 0.0916149 DUDX -204547 872.777 127977 LINE MINIMIZER REDUCING GRADIENT FROM 1.23461e+07 TO 12346.1 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 19433.6552 31802.3996 9536.7461 4416.6571 -65.5236 28073.5058 0.0000 37836.3857 0.0000 131033.8260 0.0000 131033.8260 131033.8260 0.0000 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 19291.1374 31669.0943 9690.6330 4417.6621 -65.4855 27992.3204 0.0000 37836.4832 0.0000 130831.8449 0.0000 130831.8449 130831.8449 0.0000 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 19219.3470 31559.7710 10016.1251 4433.1402 -65.4459 28011.4096 0.0000 37836.5815 0.0000 131010.9284 0.0000 131010.9284 131010.9284 0.0000 LINE MINIMIZER BRACKET: DX 8.03959e-05 8.03959e-05 DU -201.981 179.084 DUDX -5.05683e+06 -89488.7 4.53052e+06 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 19280.7575 31657.0789 9716.0238 4418.6774 -65.4816 27989.4573 0.0000 37836.4929 0.0000 130833.0063 0.0000 130833.0063 130833.0063 0.0000 LINE MINIMIZER BRACKET: DX 8.03959e-05 8.03959e-06 DU -201.981 1.16136 DUDX -5.05683e+06 -89488.7 378046 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 19289.0974 31666.7776 9695.3588 4417.8466 -65.4847 27991.6954 0.0000 37836.4850 0.0000 130831.7762 0.0000 130831.7762 130831.7762 0.0000 LINE MINIMIZER BRACKET: DX 1.53766e-06 6.50194e-06 DU -0.0687399 1.2301 DUDX -89488.7 104.814 378046 LINE MINIMIZER REDUCING GRADIENT FROM 1.40458e+07 TO 14045.8 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 19091.8819 31488.3817 9507.8060 4402.5163 -65.4344 27928.5931 0.0000 37836.6751 0.0000 130190.4197 0.0000 130190.4197 130190.4197 0.0000 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 19017.3316 31346.4690 9730.5229 4406.7200 -65.3849 28003.7464 0.0000 37836.8781 0.0000 130276.2831 0.0000 130276.2831 130276.2831 0.0000 LINE MINIMIZER BRACKET: DX 8.11009e-05 8.11009e-05 DU -641.357 85.8635 DUDX -1.40458e+07 -2.79649e+06 4.59504e+06 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 19050.4574 31432.4046 9556.2197 4402.2426 -65.4164 27939.3950 0.0000 37836.7473 0.0000 130152.0502 0.0000 130152.0502 130152.0502 0.0000 LINE MINIMIZER BRACKET: DX 2.94144e-05 5.16865e-05 DU -38.3695 124.233 DUDX -2.79649e+06 121795 4.59504e+06 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 19053.8687 31437.7773 9549.4650 4402.1739 -65.4182 27937.4889 0.0000 37836.7400 0.0000 130152.0957 0.0000 130152.0957 130152.0957 0.0000 LINE MINIMIZER BRACKET: DX 2.94144e-06 5.16865e-05 DU -0.0454975 124.233 DUDX -153282 121795 4.59504e+06 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 19051.9507 31434.7820 9553.1749 4402.2096 -65.4172 27938.5265 0.0000 37836.7440 0.0000 130151.9705 0.0000 130151.9705 130151.9705 0.0000 LINE MINIMIZER BRACKET: DX 1.63645e-06 1.30499e-06 DU -0.125214 0.0797161 DUDX -153282 148.907 121795 LINE MINIMIZER REDUCING GRADIENT FROM 1.23446e+07 TO 12344.6 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 18935.2140 31258.2485 9392.5314 4359.3432 -65.3281 27688.3143 0.0000 37837.1077 0.0000 129405.4310 0.0000 129405.4310 129405.4310 0.0000 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 18969.9121 31134.0889 9689.5488 4358.8114 -65.2398 27596.3769 0.0000 37837.4941 0.0000 129520.9923 0.0000 129520.9923 129520.9923 0.0000 LINE MINIMIZER BRACKET: DX 9.94191e-05 9.94191e-05 DU -746.539 115.561 DUDX -1.23446e+07 -3.06369e+06 5.32456e+06 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 18930.3638 31207.0017 9450.0890 4354.7705 -65.2960 27636.7634 0.0000 37837.2451 0.0000 129350.9374 0.0000 129350.9374 129350.9374 0.0000 LINE MINIMIZER BRACKET: DX 3.6037e-05 6.3382e-05 DU -54.4935 170.055 DUDX -3.06369e+06 25875.3 5.32456e+06 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 18929.9546 31211.8102 9441.7153 4354.9915 -65.2992 27640.9907 0.0000 37837.2312 0.0000 129351.3943 0.0000 129351.3943 129351.3943 0.0000 LINE MINIMIZER BRACKET: DX 3.6037e-06 6.3382e-05 DU -0.456863 170.055 DUDX -279544 25875.3 5.32456e+06 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 18930.3139 31207.4793 9449.2258 4354.7903 -65.2964 27637.1768 0.0000 37837.2437 0.0000 129350.9335 0.0000 129350.9335 129350.9335 0.0000 LINE MINIMIZER BRACKET: DX 3.24333e-06 3.6037e-07 DU -0.460741 0.00387806 DUDX -279544 -4635.12 25875.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.15112e+07 TO 11511.2 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 18821.1029 31075.6564 9484.2534 4357.4637 -65.2043 27427.4533 0.0000 37837.6986 0.0000 128938.4239 0.0000 128938.4239 128938.4239 0.0000 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 18804.8492 30974.7873 10055.2820 4386.0193 -65.1162 27369.9687 0.0000 37838.1800 0.0000 129363.9704 0.0000 129363.9704 129363.9704 0.0000 LINE MINIMIZER BRACKET: DX 8.85714e-05 8.85714e-05 DU -412.51 425.546 DUDX -1.15112e+07 1.19898e+06 7.7603e+06 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 18828.0217 31087.8982 9446.4094 4355.5313 -65.2135 27441.6367 0.0000 37837.6508 0.0000 128931.9347 0.0000 128931.9347 128931.9347 0.0000 LINE MINIMIZER BRACKET: DX 7.95047e-05 9.06667e-06 DU -418.999 6.48925 DUDX -1.15112e+07 218554 1.19898e+06 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 18834.8883 31098.8914 9418.2332 4354.0641 -65.2216 27455.3836 0.0000 37837.6091 0.0000 128933.8480 0.0000 128933.8480 128933.8480 0.0000 LINE MINIMIZER BRACKET: DX 7.95047e-06 9.06667e-06 DU -1.91336 6.48925 DUDX -710817 218554 1.19898e+06 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 18829.5880 31090.4926 9439.2597 4355.1618 -65.2154 27444.7965 0.0000 37837.6408 0.0000 128931.7241 0.0000 128931.7241 128931.7241 0.0000 LINE MINIMIZER BRACKET: DX 6.05854e-06 1.89193e-06 DU -2.1239 0.21054 DUDX -710817 3340.07 218554 LINE MINIMIZER REDUCING GRADIENT FROM 1.60026e+07 TO 16002.6 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 18694.8537 30973.8923 9433.0521 4313.4950 -65.1114 27304.2430 0.0000 37838.0938 0.0000 128492.5185 0.0000 128492.5185 128492.5185 0.0000 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 18631.9069 30881.5763 9754.3523 4304.9808 -65.0099 27257.5315 0.0000 37838.5556 0.0000 128603.8934 0.0000 128603.8934 128603.8934 0.0000 LINE MINIMIZER BRACKET: DX 4.96994e-05 4.96994e-05 DU -439.206 111.375 DUDX -1.60026e+07 -2.66281e+06 6.82742e+06 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 18670.6644 30946.3342 9494.8228 4308.1952 -65.0837 27282.5564 0.0000 37838.2184 0.0000 128475.7078 0.0000 128475.7078 128475.7078 0.0000 LINE MINIMIZER BRACKET: DX 1.34937e-05 3.62057e-05 DU -16.8107 128.186 DUDX -2.66281e+06 128977 6.82742e+06 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 18672.8452 30949.0076 9487.7018 4308.6203 -65.0864 27284.4203 0.0000 37838.2059 0.0000 128475.7146 0.0000 128475.7146 128475.7146 0.0000 LINE MINIMIZER BRACKET: DX 1.34937e-06 3.62057e-05 DU -0.00686223 128.186 DUDX -139450 128977 6.82742e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.60335e+06 TO 9603.35 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 18461.8929 30830.8368 9452.1904 4297.1696 -65.0018 27182.4333 0.0000 37838.8642 0.0000 127998.3854 0.0000 127998.3854 127998.3854 0.0000 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 18346.3594 30750.7576 9898.5187 4318.6778 -64.9232 27209.4915 0.0000 37839.5481 0.0000 128298.4299 0.0000 128298.4299 128298.4299 0.0000 LINE MINIMIZER BRACKET: DX 9.38098e-05 9.38098e-05 DU -477.329 300.044 DUDX -9.60335e+06 -776382 7.0434e+06 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 18446.0397 30821.0844 9476.8382 4297.8848 -64.9937 27179.1760 0.0000 37838.9315 0.0000 127994.9608 0.0000 127994.9608 127994.9608 0.0000 LINE MINIMIZER BRACKET: DX 9.38098e-06 8.44288e-05 DU -3.42462 303.469 DUDX -776382 44446.5 7.0434e+06 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 18447.5821 30822.0424 9474.1601 4297.7986 -64.9945 27179.4439 0.0000 37838.9248 0.0000 127994.9574 0.0000 127994.9574 127994.9574 0.0000 LINE MINIMIZER BRACKET: DX 8.44288e-06 9.38098e-07 DU -3.42803 0.00340825 DUDX -776382 -37149.9 44446.5 LINE MINIMIZER REDUCING GRADIENT FROM 8.76014e+06 TO 8760.14 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 18247.4894 30698.7480 9386.8954 4288.6728 -64.9496 27038.7075 0.0000 37839.7310 0.0000 127435.2945 0.0000 127435.2945 127435.2945 0.0000 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 18148.9011 30614.7479 9610.3766 4308.3235 -64.9060 26999.6794 0.0000 37840.5557 0.0000 127457.6782 0.0000 127457.6782 127457.6782 0.0000 LINE MINIMIZER BRACKET: DX 9.71485e-05 9.71485e-05 DU -559.663 22.3836 DUDX -8.76014e+06 -2.7937e+06 3.29245e+06 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 18189.2662 30655.0316 9451.8502 4293.6641 -64.9293 27007.3103 0.0000 37840.1097 0.0000 127372.3027 0.0000 127372.3027 127372.3027 0.0000 LINE MINIMIZER BRACKET: DX 4.48734e-05 5.22751e-05 DU -62.9918 85.3755 DUDX -2.7937e+06 -9457.3 3.29245e+06 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 18183.8969 30650.4865 9463.7248 4294.6658 -64.9270 27005.1050 0.0000 37840.1541 0.0000 127373.1060 0.0000 127373.1060 127373.1060 0.0000 LINE MINIMIZER BRACKET: DX 4.48734e-05 5.22751e-06 DU -62.9918 0.803257 DUDX -2.7937e+06 -9457.3 316863 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 18188.7159 30654.5719 9452.9975 4293.7601 -64.9291 27007.0758 0.0000 37840.1141 0.0000 127372.3063 0.0000 127372.3063 127372.3063 0.0000 LINE MINIMIZER BRACKET: DX 4.48734e-05 5.22751e-07 DU -62.9918 0.00360369 DUDX -2.7937e+06 -9457.3 23149.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.02244e+07 TO 10224.4 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 18067.4968 30546.4127 9432.9638 4274.5216 -64.8553 26878.3754 0.0000 37841.0171 0.0000 126975.9320 0.0000 126975.9320 126975.9320 0.0000 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 18020.7971 30468.9289 9912.0317 4314.2853 -64.7795 26865.9293 0.0000 37841.9442 0.0000 127359.1370 0.0000 127359.1370 127359.1370 0.0000 LINE MINIMIZER BRACKET: DX 7.54228e-05 7.54228e-05 DU -396.374 383.205 DUDX -1.02244e+07 42783.4 9.79374e+06 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 18076.2763 30555.8463 9410.9332 4274.2968 -64.8628 26886.2343 0.0000 37840.9258 0.0000 126979.6498 0.0000 126979.6498 126979.6498 0.0000 LINE MINIMIZER BRACKET: DX 7.54228e-06 7.54228e-05 DU -3.71777 383.205 DUDX -1.03141e+06 42783.4 9.79374e+06 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 18068.3413 30547.3425 9430.5216 4274.4728 -64.8561 26879.1099 0.0000 37841.0080 0.0000 126975.9400 0.0000 126975.9400 126975.9400 0.0000 LINE MINIMIZER BRACKET: DX 7.54228e-07 7.54228e-05 DU -0.00796161 383.205 DUDX -63854.9 42783.4 9.79374e+06 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 18067.8346 30546.7853 9431.9780 4274.5013 -64.8556 26878.6686 0.0000 37841.0135 0.0000 126975.9256 0.0000 126975.9256 126975.9256 0.0000 LINE MINIMIZER BRACKET: DX 4.51746e-07 3.02482e-07 DU -0.0144435 0.00648193 DUDX -63854.9 38.5244 42783.4 LINE MINIMIZER REDUCING GRADIENT FROM 9.28488e+06 TO 9284.88 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 17915.8085 30422.6651 9398.5783 4252.7101 -64.7982 26791.7402 0.0000 37841.9564 0.0000 126558.6604 0.0000 126558.6604 126558.6604 0.0000 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 17843.0675 30332.2389 9809.4049 4257.6573 -64.7390 26781.4156 0.0000 37842.9141 0.0000 126801.9593 0.0000 126801.9593 126801.9593 0.0000 LINE MINIMIZER BRACKET: DX 7.59356e-05 7.59356e-05 DU -417.265 243.299 DUDX -9.28488e+06 -1.54269e+06 8.39511e+06 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 17898.5149 30405.7534 9430.5092 4251.4340 -64.7887 26784.8261 0.0000 37842.1111 0.0000 126548.3600 0.0000 126548.3600 126548.3600 0.0000 LINE MINIMIZER BRACKET: DX 1.23396e-05 6.3596e-05 DU -10.3004 253.599 DUDX -1.54269e+06 -116077 8.39511e+06 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 17890.4229 30397.3820 9451.7100 4251.0597 -64.7838 26782.0502 0.0000 37842.1909 0.0000 126550.0319 0.0000 126550.0319 126550.0319 0.0000 LINE MINIMIZER BRACKET: DX 1.23396e-05 6.3596e-06 DU -10.3004 1.67191 DUDX -1.54269e+06 -116077 645217 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 17897.2394 30404.4562 9433.5421 4251.3639 -64.7880 26784.3662 0.0000 37842.1233 0.0000 126548.3031 0.0000 126548.3031 126548.3031 0.0000 LINE MINIMIZER BRACKET: DX 9.7395e-07 5.38565e-06 DU -0.0569018 1.72881 DUDX -116077 -734.632 645217 LINE MINIMIZER REDUCING GRADIENT FROM 1.43075e+07 TO 14307.5 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 17796.2901 30296.8356 9400.0212 4266.6460 -64.7784 26732.7491 0.0000 37843.0878 0.0000 126270.8515 0.0000 126270.8515 126270.8515 0.0000 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 17767.5278 30211.6776 9863.0720 4314.8764 -64.7620 26743.0237 0.0000 37844.0636 0.0000 126679.4793 0.0000 126679.4793 126679.4793 0.0000 LINE MINIMIZER BRACKET: DX 4.82431e-05 4.82431e-05 DU -277.452 408.628 DUDX -1.43075e+07 3.20654e+06 1.18854e+07 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 17809.0669 30314.5828 9355.9146 4260.6197 -64.7805 26737.5243 0.0000 37842.9144 0.0000 126255.8421 0.0000 126255.8421 126255.8421 0.0000 LINE MINIMIZER BRACKET: DX 3.96084e-05 8.6347e-06 DU -292.461 15.0094 DUDX -1.43075e+07 196070 3.20654e+06 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 17815.7000 30322.9453 9342.6689 4258.2882 -64.7814 26740.3710 0.0000 37842.8349 0.0000 126258.0269 0.0000 126258.0269 126258.0269 0.0000 LINE MINIMIZER BRACKET: DX 3.96084e-06 8.6347e-06 DU -2.18484 15.0094 DUDX -1.30853e+06 196070 3.20654e+06 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 17809.9089 30315.6714 9353.9151 4260.2976 -64.7806 26737.8741 0.0000 37842.9039 0.0000 126255.7906 0.0000 126255.7906 126255.7906 0.0000 LINE MINIMIZER BRACKET: DX 3.4415e-06 5.19342e-07 DU -2.23635 0.0515152 DUDX -1.30853e+06 2146.14 196070 LINE MINIMIZER REDUCING GRADIENT FROM 1.04583e+07 TO 10458.3 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 17726.5363 30191.7662 9264.7319 4267.5273 -64.7666 26646.1220 0.0000 37843.8951 0.0000 125875.8122 0.0000 125875.8122 125875.8122 0.0000 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 17704.3920 30091.3701 9473.1941 4295.4648 -64.7453 26620.0278 0.0000 37844.9049 0.0000 125964.6084 0.0000 125964.6084 125964.6084 0.0000 LINE MINIMIZER BRACKET: DX 6.16738e-05 6.16738e-05 DU -379.978 88.7961 DUDX -1.04583e+07 -2.14761e+06 4.70541e+06 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 17713.4551 30159.1766 9299.6473 4274.1168 -64.7611 26631.3741 0.0000 37844.1954 0.0000 125857.2042 0.0000 125857.2042 125857.2042 0.0000 LINE MINIMIZER BRACKET: DX 1.84607e-05 4.32131e-05 DU -18.608 107.404 DUDX -2.14761e+06 105846 4.70541e+06 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 17714.5161 30162.3401 9294.9844 4273.3815 -64.7617 26632.5842 0.0000 37844.1654 0.0000 125857.2099 0.0000 125857.2099 125857.2099 0.0000 LINE MINIMIZER BRACKET: DX 1.84607e-06 4.32131e-05 DU -0.0057104 107.404 DUDX -112293 105846 4.70541e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.56292e+06 TO 7562.92 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 17642.5288 30014.5222 9205.4719 4251.3067 -64.7085 26526.6588 0.0000 37845.2299 0.0000 125421.0099 0.0000 125421.0099 125421.0099 0.0000 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 17625.0506 29893.1234 9256.8004 4244.0631 -64.6417 26487.9267 0.0000 37846.3031 0.0000 125288.6257 0.0000 125288.6257 125288.6257 0.0000 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 17662.5127 29798.4192 9441.1729 4250.1838 -64.5559 26517.9012 0.0000 37847.3852 0.0000 125453.0192 0.0000 125453.0192 125453.0192 0.0000 LINE MINIMIZER BRACKET: DX 8.12598e-05 8.12598e-05 DU -132.384 164.393 DUDX -3.48218e+06 208146 3.83772e+06 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 17624.3361 29904.0663 9245.5277 4244.1680 -64.6491 26488.7711 0.0000 37846.1955 0.0000 125288.4155 0.0000 125288.4155 125288.4155 0.0000 LINE MINIMIZER BRACKET: DX 7.31338e-05 8.12598e-06 DU -132.594 0.210146 DUDX -3.48218e+06 -156560 208146 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 17624.5755 29899.3378 9250.2017 4244.1066 -64.6460 26488.3254 0.0000 37846.2416 0.0000 125288.1427 0.0000 125288.1427 125288.1427 0.0000 LINE MINIMIZER BRACKET: DX 3.487e-06 4.63898e-06 DU -0.272853 0.482999 DUDX -156560 48.1441 208146 LINE MINIMIZER REDUCING GRADIENT FROM 7.72051e+06 TO 7720.51 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 17532.0739 29762.3093 9202.4513 4214.9104 -64.5307 26408.3524 0.0000 37847.4464 0.0000 124903.0130 0.0000 124903.0130 124903.0130 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 17489.9527 29651.6892 9404.1693 4209.0970 -64.3859 26383.7225 0.0000 37848.6644 0.0000 124922.9092 0.0000 124922.9092 124922.9092 0.0000 LINE MINIMIZER BRACKET: DX 7.88575e-05 7.88575e-05 DU -385.13 19.8962 DUDX -7.72051e+06 -2.36222e+06 2.90463e+06 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 17506.8004 29709.0823 9261.6520 4209.3338 -64.4698 26390.1909 0.0000 37847.9950 0.0000 124860.5847 0.0000 124860.5847 124860.5847 0.0000 LINE MINIMIZER BRACKET: DX 3.56238e-05 4.32337e-05 DU -42.4283 62.3245 DUDX -2.36222e+06 -11658.8 2.90463e+06 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 17504.4325 29702.9878 9272.3863 4208.9859 -64.4619 26388.7656 0.0000 37848.0618 0.0000 124861.1579 0.0000 124861.1579 124861.1579 0.0000 LINE MINIMIZER BRACKET: DX 3.56238e-05 4.32337e-06 DU -42.4283 0.573211 DUDX -2.36222e+06 -11658.8 276965 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 17506.5568 29708.4693 9262.6906 4209.2958 -64.4690 26390.0407 0.0000 37848.0018 0.0000 124860.5860 0.0000 124860.5860 124860.5860 0.0000 LINE MINIMIZER BRACKET: DX 3.56238e-05 4.32337e-07 DU -42.4283 0.00125919 DUDX -2.36222e+06 -11658.8 17169 LINE MINIMIZER REDUCING GRADIENT FROM 8.45655e+06 TO 8456.55 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 0.0403973 s/step 0.467562 days/ns 95.6992 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 17394.2389 29582.6219 9224.0616 4191.8118 -64.3289 26295.5465 0.0000 37849.2434 0.0000 124473.1951 0.0000 124473.1951 124473.1951 0.0000 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 17331.9931 29485.2686 9466.9724 4190.5880 -64.1643 26261.3177 0.0000 37850.4964 0.0000 124522.4719 0.0000 124522.4719 124522.4719 0.0000 LINE MINIMIZER BRACKET: DX 7.14677e-05 7.14677e-05 DU -387.391 49.2768 DUDX -8.45655e+06 -2.67185e+06 4.6583e+06 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 17363.4252 29540.6037 9278.4128 4189.2829 -64.2669 26274.6786 0.0000 37849.7400 0.0000 124431.8763 0.0000 124431.8763 124431.8763 0.0000 LINE MINIMIZER BRACKET: DX 2.84039e-05 4.30638e-05 DU -41.3188 90.5956 DUDX -2.67185e+06 -176452 4.6583e+06 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 17359.4490 29534.6221 9290.9069 4189.1219 -64.2571 26272.3479 0.0000 37849.8155 0.0000 124432.0062 0.0000 124432.0062 124432.0062 0.0000 LINE MINIMIZER BRACKET: DX 2.84039e-05 4.30638e-06 DU -41.3188 0.129877 DUDX -2.67185e+06 -176452 238748 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 17361.7048 29538.0370 9283.5986 4189.2068 -64.2627 26273.6564 0.0000 37849.7722 0.0000 124431.7132 0.0000 124431.7132 124431.7132 0.0000 LINE MINIMIZER BRACKET: DX 1.83889e-06 2.46749e-06 DU -0.163164 0.293042 DUDX -176452 -617.53 238748 LINE MINIMIZER REDUCING GRADIENT FROM 1.33135e+07 TO 13313.5 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 17277.1667 29429.7845 9187.7085 4201.0039 -64.1749 26201.2723 0.0000 37850.9617 0.0000 124083.7227 0.0000 124083.7227 124083.7227 0.0000 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 17236.1038 29343.3786 9419.0487 4248.8569 -64.0850 26178.5015 0.0000 37852.1625 0.0000 124213.9670 0.0000 124213.9670 124213.9670 0.0000 LINE MINIMIZER BRACKET: DX 4.464e-05 4.464e-05 DU -347.99 130.244 DUDX -1.33135e+07 -3.17003e+06 1.25453e+07 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 17262.2613 29405.1836 9206.5882 4208.6354 -64.1514 26190.5274 0.0000 37851.2733 0.0000 124060.3178 0.0000 124060.3178 124060.3178 0.0000 LINE MINIMIZER BRACKET: DX 1.16226e-05 3.30173e-05 DU -23.4049 153.649 DUDX -3.17003e+06 -795112 1.25453e+07 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 17258.5660 29398.4716 9215.3480 4211.2571 -64.1447 26188.0893 0.0000 37851.3619 0.0000 124058.9491 0.0000 124058.9491 124058.9491 0.0000 LINE MINIMIZER BRACKET: DX 3.30173e-06 2.97156e-05 DU -1.36867 155.018 DUDX -795112 -23300.1 1.25453e+07 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 17255.4445 29392.5347 9224.7612 4213.8161 -64.1387 26186.1281 0.0000 37851.4418 0.0000 124059.9878 0.0000 124059.9878 124059.9878 0.0000 LINE MINIMIZER BRACKET: DX 3.30173e-06 2.97156e-06 DU -1.36867 1.03872 DUDX -795112 -23300.1 733477 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 17258.2451 29397.8734 9216.2212 4211.5042 -64.1441 26187.8832 0.0000 37851.3699 0.0000 124058.9530 0.0000 124058.9530 124058.9530 0.0000 LINE MINIMIZER BRACKET: DX 3.30173e-06 2.97156e-07 DU -1.36867 0.00392478 DUDX -795112 -23300.1 49467.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.06933e+07 TO 10693.3 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 17185.0183 29286.5313 9424.3134 4194.0529 -64.2311 26074.7939 0.0000 37852.5597 0.0000 123953.0384 0.0000 123953.0384 123953.0384 0.0000 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 17149.8373 29190.4280 10346.3236 4214.2550 -64.3205 26009.7065 0.0000 37853.7589 0.0000 124699.9889 0.0000 124699.9889 124699.9889 0.0000 LINE MINIMIZER BRACKET: DX 5.13769e-05 5.13769e-05 DU -105.915 746.95 DUDX -1.06933e+07 9.60299e+06 1.43978e+07 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 17210.5879 29330.4482 9221.7541 4198.3075 -64.1950 26115.5837 0.0000 37852.0687 0.0000 123864.5552 0.0000 123864.5552 123864.5552 0.0000 LINE MINIMIZER BRACKET: DX 3.02285e-05 2.11484e-05 DU -194.398 88.4831 DUDX -1.06933e+07 -1.15371e+06 9.60299e+06 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 17207.5152 29325.5841 9233.8089 4197.5155 -64.1988 26110.7865 0.0000 37852.1217 0.0000 123863.1332 0.0000 123863.1332 123863.1332 0.0000 LINE MINIMIZER BRACKET: DX 2.28558e-06 1.88629e-05 DU -1.42206 89.9052 DUDX -1.15371e+06 -81825.9 9.60299e+06 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 17205.0357 29321.5923 9245.4460 4196.9082 -64.2020 26106.8982 0.0000 37852.1656 0.0000 123863.8439 0.0000 123863.8439 123863.8439 0.0000 LINE MINIMIZER BRACKET: DX 2.28558e-06 1.88629e-06 DU -1.42206 0.710703 DUDX -1.15371e+06 -81825.9 840581 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 17207.2650 29325.1841 9234.9027 4197.4528 -64.1992 26110.3948 0.0000 37852.1261 0.0000 123863.1263 0.0000 123863.1263 123863.1263 0.0000 LINE MINIMIZER BRACKET: DX 1.88629e-07 1.69766e-06 DU -0.00688642 0.717589 DUDX -81825.9 8950.82 840581 LINE MINIMIZER REDUCING GRADIENT FROM 4.51364e+07 TO 45136.4 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 17154.7183 29226.5892 9427.8465 4245.7087 -64.2763 26028.5509 0.0000 37852.9459 0.0000 123872.0832 0.0000 123872.0832 123872.0832 0.0000 LINE MINIMIZER BRACKET: DX 0 2.2787e-05 DU 0 8.95697 DUDX -4.51364e+07 -4.51364e+07 6.7384e+06 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 17178.4047 29276.9435 9228.7935 4227.1988 -64.2379 26065.6899 0.0000 37852.5323 0.0000 123765.3248 0.0000 123765.3248 123765.3248 0.0000 LINE MINIMIZER BRACKET: DX 1.12951e-05 1.14919e-05 DU -97.8015 106.758 DUDX -4.51364e+07 1.09903e+07 6.7384e+06 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 17185.9214 29290.8200 9174.0495 4218.8271 -64.2272 26077.3852 0.0000 37852.4187 0.0000 123735.1947 0.0000 123735.1947 123735.1947 0.0000 LINE MINIMIZER BRACKET: DX 8.13628e-06 3.15886e-06 DU -127.932 30.1301 DUDX -4.51364e+07 6.8353e+06 1.09903e+07 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 17188.9716 29296.1869 9158.5318 4215.2257 -64.2230 26082.1198 0.0000 37852.3744 0.0000 123729.1873 0.0000 123729.1873 123729.1873 0.0000 LINE MINIMIZER BRACKET: DX 6.90364e-06 1.23264e-06 DU -133.939 6.0074 DUDX -4.51364e+07 2.59145e+06 6.8353e+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 17190.7086 29299.1748 9152.4800 4213.1684 -64.2206 26084.8133 0.0000 37852.3496 0.0000 123728.4741 0.0000 123728.4741 123728.4741 0.0000 LINE MINIMIZER BRACKET: DX 6.21328e-06 6.90364e-07 DU -134.652 0.713274 DUDX -4.51364e+07 -613792 2.59145e+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 17190.3833 29298.6192 9153.4388 4213.5527 -64.2210 26084.3092 0.0000 37852.3541 0.0000 123728.4363 0.0000 123728.4363 123728.4363 0.0000 LINE MINIMIZER BRACKET: DX 1.28642e-07 5.61723e-07 DU -0.0378196 0.751094 DUDX -613792 23764.6 2.59145e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.44573e+07 TO 14457.3 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 17109.1173 29157.9947 9387.8188 4175.9885 -64.3781 25905.3714 0.0000 37853.2299 0.0000 123525.1425 0.0000 123525.1425 123525.1425 0.0000 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 17080.5292 29034.6112 9851.8329 4181.3167 -64.5107 25779.9978 0.0000 37854.1033 0.0000 123717.8804 0.0000 123717.8804 123717.8804 0.0000 LINE MINIMIZER BRACKET: DX 6.66931e-05 6.66931e-05 DU -203.294 192.738 DUDX -1.44573e+07 504515 5.42605e+06 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 17114.7903 29171.4394 9350.5773 4176.7773 -64.3636 25920.8457 0.0000 37853.1424 0.0000 123523.2088 0.0000 123523.2088 123523.2088 0.0000 LINE MINIMIZER BRACKET: DX 6.00237e-05 6.66931e-06 DU -205.227 1.93369 DUDX -1.44573e+07 77734.9 504515 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 17120.3523 29183.6948 9318.1237 4177.7551 -64.3503 25935.2294 0.0000 37853.0637 0.0000 123523.8687 0.0000 123523.8687 123523.8687 0.0000 LINE MINIMIZER BRACKET: DX 6.00237e-06 6.66931e-06 DU -0.659915 1.93369 DUDX -296544 77734.9 504515 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 17115.9066 29173.9656 9343.7765 4176.9579 -64.3609 25923.7890 0.0000 37853.1261 0.0000 123523.1608 0.0000 123523.1608 123523.1608 0.0000 LINE MINIMIZER BRACKET: DX 4.7593e-06 1.24308e-06 DU -0.707965 0.04805 DUDX -296544 -365.549 77734.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.09262e+07 TO 20926.2 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 17058.5780 29048.9280 9255.1544 4169.5209 -64.4428 25819.7879 0.0000 37853.8476 0.0000 123141.3739 0.0000 123141.3739 123141.3739 0.0000 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 17042.2687 28940.2317 9434.9725 4172.5062 -64.5127 25781.3650 0.0000 37854.5704 0.0000 123161.4017 0.0000 123161.4017 123161.4017 0.0000 LINE MINIMIZER BRACKET: DX 3.61679e-05 3.61679e-05 DU -381.787 20.0278 DUDX -2.09262e+07 -3.74273e+06 4.65529e+06 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 17046.3242 28999.3925 9314.5772 4169.3506 -64.4745 25793.8175 0.0000 37854.1623 0.0000 123113.1498 0.0000 123113.1498 123113.1498 0.0000 LINE MINIMIZER BRACKET: DX 1.57532e-05 2.04147e-05 DU -28.2241 48.2519 DUDX -3.74273e+06 67390.2 4.65529e+06 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 17047.1954 29004.1953 9307.1859 4169.2743 -64.4714 25795.8169 0.0000 37854.1308 0.0000 123113.3273 0.0000 123113.3273 123113.3273 0.0000 LINE MINIMIZER BRACKET: DX 1.57532e-06 2.04147e-05 DU -0.177441 48.2519 DUDX -293106 67390.2 4.65529e+06 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 17046.4813 29000.2888 9313.1715 4169.3346 -64.4739 25794.1811 0.0000 37854.1563 0.0000 123113.1398 0.0000 123113.1398 123113.1398 0.0000 LINE MINIMIZER BRACKET: DX 1.28048e-06 2.94847e-07 DU -0.187462 0.0100209 DUDX -293106 111.771 67390.2 LINE MINIMIZER REDUCING GRADIENT FROM 9.74341e+06 TO 9743.41 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 16990.5998 28890.2423 9130.2821 4158.7458 -64.4299 25732.8835 0.0000 37854.8418 0.0000 122693.1654 0.0000 122693.1654 122693.1654 0.0000 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 16971.9857 28791.2990 9247.1922 4166.0598 -64.3891 25723.0431 0.0000 37855.5368 0.0000 122690.7276 0.0000 122690.7276 122690.7276 0.0000 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 16991.4436 28705.0597 9585.3664 4190.1339 -64.3520 25769.9945 0.0000 37856.2427 0.0000 123033.8886 0.0000 123033.8886 123033.8886 0.0000 LINE MINIMIZER BRACKET: DX 6.65785e-05 6.65785e-05 DU -2.43779 343.161 DUDX -3.05777e+06 2.7727e+06 7.35016e+06 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 16976.4670 28838.6505 9155.9928 4160.2568 -64.4088 25721.2028 0.0000 37855.1926 0.0000 122643.3536 0.0000 122643.3536 122643.3536 0.0000 LINE MINIMIZER BRACKET: DX 3.37231e-05 3.28554e-05 DU -49.8118 47.374 DUDX -3.05777e+06 55813.4 2.7727e+06 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 16977.4473 28843.6770 9150.1324 4159.8999 -64.4108 25721.7631 0.0000 37855.1573 0.0000 122643.6662 0.0000 122643.6662 122643.6662 0.0000 LINE MINIMIZER BRACKET: DX 3.37231e-06 3.28554e-05 DU -0.312631 47.374 DUDX -241817 55813.4 2.7727e+06 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 16976.6438 28839.5927 9154.8387 4160.1863 -64.4091 25721.2976 0.0000 37855.1859 0.0000 122643.3358 0.0000 122643.3358 122643.3358 0.0000 LINE MINIMIZER BRACKET: DX 2.73865e-06 6.33659e-07 DU -0.33045 0.017819 DUDX -241817 151.525 55813.4 LINE MINIMIZER REDUCING GRADIENT FROM 7.61857e+06 TO 7618.57 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 16900.0022 28749.0765 9123.1687 4148.7586 -64.3992 25544.9310 0.0000 37855.9065 0.0000 122257.4443 0.0000 122257.4443 122257.4443 0.0000 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 16854.5828 28670.1622 9295.4270 4149.7094 -64.3920 25416.6373 0.0000 37856.6343 0.0000 122178.7611 0.0000 122178.7611 122178.7611 0.0000 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 16843.1592 28603.2927 9603.3169 4160.4991 -64.3885 25331.4826 0.0000 37857.3695 0.0000 122334.7316 0.0000 122334.7316 122334.7316 0.0000 LINE MINIMIZER BRACKET: DX 7.28346e-05 7.28346e-05 DU -78.6832 155.971 DUDX -3.05042e+06 707844 3.44789e+06 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 16860.9558 28684.8474 9248.1623 4148.6719 -64.3931 25438.4966 0.0000 37856.4897 0.0000 122173.2305 0.0000 122173.2305 122173.2305 0.0000 LINE MINIMIZER BRACKET: DX 5.84187e-05 1.44159e-05 DU -84.2139 5.53066 DUDX -3.05042e+06 51946.2 707844 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 16863.9133 28690.9313 9230.6520 4148.3630 -64.3936 25447.8393 0.0000 37856.4312 0.0000 122173.7366 0.0000 122173.7366 122173.7366 0.0000 LINE MINIMIZER BRACKET: DX 5.84187e-06 1.44159e-05 DU -0.506131 5.53066 DUDX -226421 51946.2 707844 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 16861.4937 28685.9818 9244.8057 4148.6090 -64.3932 25440.2262 0.0000 37856.4787 0.0000 122173.2018 0.0000 122173.2018 122173.2018 0.0000 LINE MINIMIZER BRACKET: DX 4.747e-06 1.09486e-06 DU -0.534764 0.0286336 DUDX -226421 328.171 51946.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.08476e+07 TO 10847.6 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 16838.3339 28600.6007 9122.4217 4143.9540 -64.3943 25294.6512 0.0000 37857.2014 0.0000 121792.7684 0.0000 121792.7684 121792.7684 0.0000 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 16852.8419 28528.8353 9139.7566 4153.4517 -64.4017 25192.5894 0.0000 37857.9294 0.0000 121661.0027 0.0000 121661.0027 121661.0027 0.0000 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 16907.7032 28470.3892 9287.7700 4176.8607 -64.4172 25135.5914 0.0000 37858.6626 0.0000 121772.5599 0.0000 121772.5599 121772.5599 0.0000 LINE MINIMIZER BRACKET: DX 4.83967e-05 4.83967e-05 DU -131.766 111.557 DUDX -5.20646e+06 -256270 4.98027e+06 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 16856.4742 28522.3989 9148.5471 4155.1604 -64.4028 25184.7850 0.0000 37858.0024 0.0000 121660.9653 0.0000 121660.9653 121660.9653 0.0000 LINE MINIMIZER BRACKET: DX 4.83967e-06 4.3557e-05 DU -0.0374158 111.595 DUDX -256270 241355 4.98027e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.91958e+06 TO 6919.58 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 16834.2497 28438.1467 9035.6559 4150.6920 -64.4453 25045.3024 0.0000 37858.9309 0.0000 121298.5323 0.0000 121298.5323 121298.5323 0.0000 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 16854.3416 28367.0533 9159.2893 4162.8909 -64.4874 24955.6373 0.0000 37859.8702 0.0000 121294.5953 0.0000 121294.5953 121294.5953 0.0000 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 16917.4246 28309.4692 9518.1272 4191.3450 -64.5284 24928.3258 0.0000 37860.8208 0.0000 121660.9843 0.0000 121660.9843 121660.9843 0.0000 LINE MINIMIZER BRACKET: DX 8.03153e-05 8.03153e-05 DU -3.937 366.389 DUDX -2.2605e+06 2.1589e+06 7.1745e+06 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 16839.1901 28400.1422 9070.4189 4154.9208 -64.4669 24992.7165 0.0000 37859.4097 0.0000 121252.3313 0.0000 121252.3313 121252.3313 0.0000 LINE MINIMIZER BRACKET: DX 4.10492e-05 3.92661e-05 DU -46.201 42.264 DUDX -2.2605e+06 1528.75 2.1589e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.08896e+06 TO 6088.96 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 16729.9042 28270.7200 9128.4453 4145.7984 -64.4797 24809.2797 0.0000 37860.8865 0.0000 120880.5545 0.0000 120880.5545 120880.5545 0.0000 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 16685.5254 28166.7764 9706.1821 4172.6882 -64.4842 24726.2560 0.0000 37862.3813 0.0000 121255.3252 0.0000 121255.3252 121255.3252 0.0000 LINE MINIMIZER BRACKET: DX 0.000121175 0.000121175 DU -371.777 374.771 DUDX -6.08896e+06 -5552.1 6.11171e+06 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 16722.5283 28259.1890 9162.7488 4146.9893 -64.4805 24796.2774 0.0000 37861.0353 0.0000 120884.2875 0.0000 120884.2875 120884.2875 0.0000 LINE MINIMIZER BRACKET: DX 0.000121175 1.21175e-05 DU -371.777 3.73302 DUDX -6.08896e+06 -5552.1 621649 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 16729.1374 28269.5555 9131.6348 4145.9014 -64.4798 24807.9351 0.0000 37860.9014 0.0000 120880.5858 0.0000 120880.5858 120880.5858 0.0000 LINE MINIMIZER BRACKET: DX 0.000121175 1.21175e-06 DU -371.777 0.0312912 DUDX -6.08896e+06 -5552.1 57180.5 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 16729.8273 28270.6034 9128.7619 4145.8085 -64.4797 24809.1448 0.0000 37860.8880 0.0000 120880.5543 0.0000 120880.5543 120880.5543 0.0000 LINE MINIMIZER BRACKET: DX 1.21175e-07 1.09057e-06 DU -0.000277417 0.0315686 DUDX -5552.1 721.217 57180.5 LINE MINIMIZER REDUCING GRADIENT FROM 8.28926e+06 TO 8289.26 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 16623.0521 28140.3428 9271.0604 4142.7402 -64.5506 24681.9385 0.0000 37862.4354 0.0000 120657.0188 0.0000 120657.0188 120657.0188 0.0000 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 16577.2219 28039.1202 9739.5738 4166.2192 -64.6251 24614.3469 0.0000 37863.9953 0.0000 120935.8521 0.0000 120935.8521 120935.8521 0.0000 LINE MINIMIZER BRACKET: DX 8.51345e-05 8.51345e-05 DU -223.535 278.833 DUDX -8.28926e+06 957451 5.41645e+06 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 16633.8165 28156.2155 9225.8281 4141.2666 -64.5409 24695.4895 0.0000 37862.2280 0.0000 120650.3034 0.0000 120650.3034 120650.3034 0.0000 LINE MINIMIZER BRACKET: DX 7.376e-05 1.13744e-05 DU -230.251 6.71546 DUDX -8.28926e+06 211219 957451 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 16641.3764 28166.7825 9199.5395 4140.5658 -64.5347 24704.8430 0.0000 37862.0935 0.0000 120650.6661 0.0000 120650.6661 120650.6661 0.0000 LINE MINIMIZER BRACKET: DX 7.376e-06 1.13744e-05 DU -0.362685 6.71546 DUDX -315919 211219 957451 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 16636.8277 28160.4757 9214.8577 4140.9573 -64.5384 24699.2294 0.0000 37862.1734 0.0000 120649.9830 0.0000 120649.9830 120649.9830 0.0000 LINE MINIMIZER BRACKET: DX 4.38443e-06 2.99157e-06 DU -0.683066 0.320381 DUDX -315919 1993.08 211219 LINE MINIMIZER REDUCING GRADIENT FROM 9.05416e+06 TO 9054.16 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 16570.3306 28022.4731 9080.5513 4131.3581 -64.5151 24624.4944 0.0000 37863.7712 0.0000 120228.4634 0.0000 120228.4634 120228.4634 0.0000 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 16563.1076 27916.6285 9228.8591 4139.9253 -64.5213 24635.6657 0.0000 37865.3876 0.0000 120285.0525 0.0000 120285.0525 120285.0525 0.0000 LINE MINIMIZER BRACKET: DX 7.71635e-05 7.71635e-05 DU -421.52 56.5891 DUDX -9.05416e+06 -2.51127e+06 4.04384e+06 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 16560.5562 27977.7374 9101.9886 4132.3553 -64.5132 24617.7903 0.0000 37864.3946 0.0000 120190.3092 0.0000 120190.3092 120190.3092 0.0000 LINE MINIMIZER BRACKET: DX 2.98613e-05 4.73022e-05 DU -38.1542 94.7433 DUDX -2.51127e+06 -25233.2 4.04384e+06 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 16559.8180 27971.0893 9109.5177 4132.7766 -64.5134 24617.9594 0.0000 37864.4936 0.0000 120191.1413 0.0000 120191.1413 120191.1413 0.0000 LINE MINIMIZER BRACKET: DX 2.98613e-05 4.73022e-06 DU -38.1542 0.832126 DUDX -2.51127e+06 -25233.2 377329 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 16560.4724 27977.0672 9102.6901 4132.3941 -64.5132 24617.7917 0.0000 37864.4046 0.0000 120190.3068 0.0000 120190.3068 120190.3068 0.0000 LINE MINIMIZER BRACKET: DX 4.73022e-07 4.25719e-06 DU -0.0023692 0.834495 DUDX -25233.2 14950.8 377329 LINE MINIMIZER REDUCING GRADIENT FROM 8.11956e+06 TO 8119.56 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 16499.3451 27869.7018 8990.1620 4132.3751 -64.5358 24567.7282 0.0000 37865.9141 0.0000 119860.6906 0.0000 119860.6906 119860.6906 0.0000 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 16480.2200 27785.4349 9120.9516 4150.2149 -64.5862 24578.4386 0.0000 37867.4422 0.0000 119918.1160 0.0000 119918.1160 119918.1160 0.0000 LINE MINIMIZER BRACKET: DX 7.53354e-05 7.53354e-05 DU -329.616 57.4254 DUDX -8.11956e+06 -1.79986e+06 3.29391e+06 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 16487.8022 27837.4497 9009.3160 4136.6971 -64.5507 24563.8632 0.0000 37866.4487 0.0000 119837.0262 0.0000 119837.0262 119837.0262 0.0000 LINE MINIMIZER BRACKET: DX 2.64611e-05 4.88743e-05 DU -23.6643 81.0897 DUDX -1.79986e+06 9200.21 3.29391e+06 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 16488.7225 27840.5462 9006.0597 4136.1676 -64.5491 24563.8982 0.0000 37866.3952 0.0000 119837.2403 0.0000 119837.2403 119837.2403 0.0000 LINE MINIMIZER BRACKET: DX 2.64611e-06 4.88743e-05 DU -0.214099 81.0897 DUDX -171022 9200.21 3.29391e+06 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 16487.8919 27837.7581 9008.9771 4136.6431 -64.5506 24563.8631 0.0000 37866.4433 0.0000 119837.0261 0.0000 119837.0261 119837.0261 0.0000 LINE MINIMIZER BRACKET: DX 2.3815e-06 2.64611e-07 DU -0.214201 0.000102771 DUDX -171022 -8813.03 9200.21 LINE MINIMIZER REDUCING GRADIENT FROM 6.90706e+06 TO 6907.06 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 16440.7726 27730.1673 8952.9536 4134.4935 -64.6292 24453.7370 0.0000 37867.9271 0.0000 119515.4218 0.0000 119515.4218 119515.4218 0.0000 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 16433.1973 27642.2704 9077.6233 4146.7304 -64.7201 24393.2072 0.0000 37869.4287 0.0000 119497.7371 0.0000 119497.7371 119497.7371 0.0000 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 16466.0134 27574.1523 9380.6032 4172.7212 -64.8143 24386.9361 0.0000 37870.9488 0.0000 119786.5607 0.0000 119786.5607 119786.5607 0.0000 LINE MINIMIZER BRACKET: DX 8.12954e-05 8.12954e-05 DU -17.6847 288.824 DUDX -2.10434e+06 1.67688e+06 5.40545e+06 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 16431.6232 27678.7406 8999.9425 4139.5690 -64.6790 24413.6498 0.0000 37868.7618 0.0000 119467.6078 0.0000 119467.6078 119467.6078 0.0000 LINE MINIMIZER BRACKET: DX 4.53153e-05 3.59801e-05 DU -47.814 30.1292 DUDX -2.10434e+06 -1987.22 1.67688e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.51441e+06 TO 8514.41 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 16435.6415 27568.0846 8962.1079 4130.3058 -64.7848 24317.0226 0.0000 37870.2363 0.0000 119218.6139 0.0000 119218.6139 119218.6139 0.0000 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 16478.6823 27474.3453 9179.3658 4134.9053 -64.8897 24286.5738 0.0000 37871.7288 0.0000 119360.7116 0.0000 119360.7116 119360.7116 0.0000 LINE MINIMIZER BRACKET: DX 6.24394e-05 6.24394e-05 DU -248.994 142.098 DUDX -8.51441e+06 -509651 4.81351e+06 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 16438.1914 27557.9185 8974.5060 4130.2117 -64.7954 24310.9296 0.0000 37870.3848 0.0000 119217.3466 0.0000 119217.3466 119217.3466 0.0000 LINE MINIMIZER BRACKET: DX 6.24394e-06 5.61955e-05 DU -1.26726 143.365 DUDX -509651 99920.7 4.81351e+06 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 16437.7439 27559.5837 8972.2932 4130.2180 -64.7937 24311.8892 0.0000 37870.3603 0.0000 119217.2946 0.0000 119217.2946 119217.2946 0.0000 LINE MINIMIZER BRACKET: DX 5.214e-06 1.02995e-06 DU -1.31926 0.0520003 DUDX -509651 928.377 99920.7 LINE MINIMIZER REDUCING GRADIENT FROM 7.17842e+06 TO 7178.42 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 16389.8767 27434.4950 8972.9374 4104.3205 -64.9263 24141.9881 0.0000 37872.0734 0.0000 118850.7648 0.0000 118850.7648 118850.7648 0.0000 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 16387.1373 27328.8649 9121.2378 4091.4734 -65.0490 24038.3475 0.0000 37873.8067 0.0000 118775.8186 0.0000 118775.8186 118775.8186 0.0000 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 16430.4895 27242.9636 9400.5173 4093.3717 -65.1625 24000.4457 0.0000 37875.5609 0.0000 118978.1862 0.0000 118978.1862 118978.1862 0.0000 LINE MINIMIZER BRACKET: DX 7.76785e-05 7.76785e-05 DU -74.9462 202.368 DUDX -2.80913e+06 846675 4.34371e+06 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 16383.6892 27351.7945 9074.1951 4093.2340 -65.0212 24056.7404 0.0000 37873.3998 0.0000 118768.0318 0.0000 118768.0318 118768.0318 0.0000 LINE MINIMIZER BRACKET: DX 5.95255e-05 1.8153e-05 DU -82.733 7.78684 DUDX -2.80913e+06 9646.66 846675 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 16383.1041 27359.5472 9060.3647 4093.9811 -65.0120 24063.5454 0.0000 37873.2665 0.0000 118768.7970 0.0000 118768.7970 118768.7970 0.0000 LINE MINIMIZER BRACKET: DX 5.95255e-06 1.8153e-05 DU -0.765282 7.78684 DUDX -266985 9646.66 846675 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 16383.6185 27352.5646 9072.7762 4093.3050 -65.0203 24057.4038 0.0000 37873.3865 0.0000 118768.0342 0.0000 118768.0342 118768.0342 0.0000 LINE MINIMIZER BRACKET: DX 5.95255e-07 1.8153e-05 DU -0.00246543 7.78684 DUDX -17967.2 9646.66 846675 LINE MINIMIZER REDUCING GRADIENT FROM 8.50607e+06 TO 8506.07 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 16320.6600 27220.2371 8992.1960 4097.4224 -65.1206 23938.6012 0.0000 37875.5174 0.0000 118379.5136 0.0000 118379.5136 118379.5136 0.0000 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 16315.9344 27113.5405 9148.2220 4128.7453 -65.2096 23896.1454 0.0000 37877.6744 0.0000 118415.0524 0.0000 118415.0524 118415.0524 0.0000 LINE MINIMIZER BRACKET: DX 7.49469e-05 7.49469e-05 DU -388.521 35.5388 DUDX -8.50607e+06 -2.25034e+06 3.09688e+06 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 16311.5543 27172.9894 9031.2921 4107.0475 -65.1587 23911.4055 0.0000 37876.4050 0.0000 118345.5349 0.0000 118345.5349 118345.5349 0.0000 LINE MINIMIZER BRACKET: DX 3.09514e-05 4.39955e-05 DU -33.9787 69.5175 DUDX -2.25034e+06 33986.6 3.09688e+06 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 16312.0148 27177.5148 9025.6818 4105.8742 -65.1550 23913.5277 0.0000 37876.3161 0.0000 118345.7745 0.0000 118345.7745 118345.7745 0.0000 LINE MINIMIZER BRACKET: DX 3.09514e-06 4.39955e-05 DU -0.239631 69.5175 DUDX -188961 33986.6 3.09688e+06 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 16311.6181 27173.6767 9030.4128 4106.8655 -65.1582 23911.7205 0.0000 37876.3914 0.0000 118345.5269 0.0000 118345.5269 118345.5269 0.0000 LINE MINIMIZER BRACKET: DX 2.62304e-06 4.72109e-07 DU -0.247617 0.00798555 DUDX -188961 54.1601 33986.6 LINE MINIMIZER REDUCING GRADIENT FROM 6.09302e+06 TO 6093.02 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 16226.7348 27038.0801 8971.9060 4128.7136 -65.2113 23754.4162 0.0000 37879.0745 0.0000 117933.7139 0.0000 117933.7139 117933.7139 0.0000 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 16209.6012 26940.6864 9189.1994 4175.2467 -65.2493 23710.3990 0.0000 37881.7874 0.0000 118041.6708 0.0000 118041.6708 118041.6708 0.0000 LINE MINIMIZER BRACKET: DX 0.000118358 0.000118358 DU -411.813 107.957 DUDX -6.09302e+06 -1.2692e+06 3.07149e+06 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 16214.7938 27005.7810 9007.1797 4139.8249 -65.2238 23729.7663 0.0000 37879.8606 0.0000 117911.9825 0.0000 117911.9825 117911.9825 0.0000 LINE MINIMIZER BRACKET: DX 3.44333e-05 8.39248e-05 DU -21.7313 129.688 DUDX -1.2692e+06 5787.16 3.07149e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.41801e+06 TO 8418.01 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 16135.3771 26894.2499 8958.6497 4137.0416 -65.2662 23552.6919 0.0000 37882.8474 0.0000 117495.5914 0.0000 117495.5914 117495.5914 0.0000 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 16137.8937 26820.2508 9191.8787 4161.0324 -65.2982 23464.4458 0.0000 37885.8666 0.0000 117596.0698 0.0000 117596.0698 117596.0698 0.0000 LINE MINIMIZER BRACKET: DX 8.77305e-05 8.77305e-05 DU -416.391 100.478 DUDX -8.41801e+06 -1.70306e+06 3.83681e+06 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 16127.4819 26868.1513 9001.3730 4141.5617 -65.2767 23517.0580 0.0000 37883.7466 0.0000 117474.0958 0.0000 117474.0958 117474.0958 0.0000 LINE MINIMIZER BRACKET: DX 2.62274e-05 6.15031e-05 DU -21.4956 121.974 DUDX -1.70306e+06 51083.2 3.83681e+06 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 16127.9410 26870.6099 8995.9844 4141.0040 -65.2757 23520.2668 0.0000 37883.6566 0.0000 117474.1871 0.0000 117474.1871 117474.1871 0.0000 LINE MINIMIZER BRACKET: DX 2.62274e-06 6.15031e-05 DU -0.0912658 121.974 DUDX -120785 51083.2 3.83681e+06 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 16127.6108 26868.8790 8999.7452 4141.3934 -65.2764 23518.0041 0.0000 37883.7199 0.0000 117474.0759 0.0000 117474.0759 117474.0759 0.0000 LINE MINIMIZER BRACKET: DX 1.84272e-06 7.80018e-07 DU -0.111185 0.0199188 DUDX -120785 54.6794 51083.2 LINE MINIMIZER REDUCING GRADIENT FROM 8.16671e+06 TO 8166.71 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 0.0400606 s/step 0.463665 days/ns 95.6992 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 16074.8235 26767.7196 8936.2405 4134.8293 -65.3413 23286.3740 0.0000 37886.7995 0.0000 117021.4451 0.0000 117021.4451 117021.4451 0.0000 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 16092.0204 26701.1803 9097.1437 4148.6452 -65.3971 23139.5796 0.0000 37889.9072 0.0000 117003.0792 0.0000 117003.0792 117003.0792 0.0000 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 16179.1837 26669.3236 9479.6864 4181.8980 -65.4452 23077.1077 0.0000 37893.0432 0.0000 117414.7973 0.0000 117414.7973 117414.7973 0.0000 LINE MINIMIZER BRACKET: DX 8.69439e-05 8.69439e-05 DU -18.3659 411.718 DUDX -2.71035e+06 2.28032e+06 7.16301e+06 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 16075.4744 26727.3371 8995.4665 4139.8354 -65.3726 23196.3934 0.0000 37888.4816 0.0000 116957.6158 0.0000 116957.6158 116957.6158 0.0000 LINE MINIMIZER BRACKET: DX 4.71575e-05 3.97863e-05 DU -63.8292 45.4634 DUDX -2.71035e+06 2400.16 2.28032e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.32655e+06 TO 7326.55 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 16054.2328 26630.1883 8890.9495 4143.6241 -65.4151 23030.4913 0.0000 37891.5110 0.0000 116575.5820 0.0000 116575.5820 116575.5820 0.0000 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 16085.8777 26560.2585 9067.6847 4167.5855 -65.4520 22949.6953 0.0000 37894.5720 0.0000 116660.2217 0.0000 116660.2217 116660.2217 0.0000 LINE MINIMIZER BRACKET: DX 9.18207e-05 9.18207e-05 DU -382.034 84.6397 DUDX -7.32655e+06 -1.5704e+06 3.38482e+06 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 16058.4074 26605.1571 8917.4356 4149.0980 -65.4273 22995.7827 0.0000 37892.4720 0.0000 116552.9254 0.0000 116552.9254 116552.9254 0.0000 LINE MINIMIZER BRACKET: DX 2.89294e-05 6.28913e-05 DU -22.6566 107.296 DUDX -1.5704e+06 4946.85 3.38482e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.2698e+06 TO 8269.8 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 16018.0602 26517.5840 8844.2866 4146.7935 -65.4320 22756.2475 0.0000 37895.5148 0.0000 116113.0546 0.0000 116113.0546 116113.0546 0.0000 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 16031.8888 26457.3487 8908.4110 4158.4089 -65.4351 22572.9209 0.0000 37898.5851 0.0000 115962.1283 0.0000 115962.1283 115962.1283 0.0000 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 16101.4649 26424.9046 9090.8423 4182.9227 -65.4360 22448.4238 0.0000 37901.6825 0.0000 116084.8048 0.0000 116084.8048 116084.8048 0.0000 LINE MINIMIZER BRACKET: DX 7.78286e-05 7.78286e-05 DU -150.926 122.676 DUDX -3.76302e+06 -150646 3.28074e+06 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 16036.3084 26452.8462 8921.6613 4160.2968 -65.4353 22557.7477 0.0000 37898.8937 0.0000 115962.3186 0.0000 115962.3186 115962.3186 0.0000 LINE MINIMIZER BRACKET: DX 7.78286e-05 7.78286e-06 DU -150.926 0.19034 DUDX -3.76302e+06 -150646 199250 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 16033.7216 26455.3778 8913.9672 4159.2053 -65.4352 22566.3220 0.0000 37898.7178 0.0000 115961.8764 0.0000 115961.8764 115961.8764 0.0000 LINE MINIMIZER BRACKET: DX 3.34792e-06 4.43494e-06 DU -0.251932 0.442272 DUDX -150646 97.9507 199250 LINE MINIMIZER REDUCING GRADIENT FROM 8.44965e+06 TO 8449.65 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 15988.8803 26399.0709 8838.6916 4155.9493 -65.4070 22324.7971 0.0000 37901.8768 0.0000 115543.8590 0.0000 115543.8590 115543.8590 0.0000 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 15991.0792 26367.9815 8917.9091 4164.2133 -65.3806 22156.6297 0.0000 37905.0675 0.0000 115437.4996 0.0000 115437.4996 115437.4996 0.0000 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 16042.2047 26361.5982 9151.4096 4185.4540 -65.3553 22063.8963 0.0000 37908.2891 0.0000 115647.4965 0.0000 115647.4965 115647.4965 0.0000 LINE MINIMIZER BRACKET: DX 7.3706e-05 7.3706e-05 DU -106.359 209.997 DUDX -3.56606e+06 691167 5.01986e+06 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 15987.4593 26371.3269 8894.5289 4162.0342 -65.3848 22178.8795 0.0000 37904.5488 0.0000 115433.3928 0.0000 115433.3928 115433.3928 0.0000 LINE MINIMIZER BRACKET: DX 6.1771e-05 1.1935e-05 DU -110.466 4.10674 DUDX -3.56606e+06 -2676.25 691167 LINE MINIMIZER REDUCING GRADIENT FROM 7.55816e+06 TO 7558.16 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 15910.1612 26325.9890 8801.5915 4166.8382 -65.3673 21988.2435 0.0000 37907.7701 0.0000 115035.2263 0.0000 115035.2263 115035.2263 0.0000 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 15884.4136 26303.7228 8883.1944 4189.2122 -65.3537 21862.7486 0.0000 37911.0235 0.0000 114968.9613 0.0000 114968.9613 114968.9613 0.0000 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 15911.9498 26304.0664 9138.0081 4231.9852 -65.3431 21806.1091 0.0000 37914.3069 0.0000 115241.0823 0.0000 115241.0823 115241.0823 0.0000 LINE MINIMIZER BRACKET: DX 8.03963e-05 8.03963e-05 DU -66.265 272.121 DUDX -2.90367e+06 1.27039e+06 5.50255e+06 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 15886.6793 26308.0684 8839.9541 4180.4002 -65.3575 21893.7750 0.0000 37910.0336 0.0000 114953.5532 0.0000 114953.5532 114953.5532 0.0000 LINE MINIMIZER BRACKET: DX 5.60161e-05 2.43802e-05 DU -81.6732 15.4082 DUDX -2.90367e+06 -5017.7 1.27039e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.76703e+06 TO 7767.03 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 15813.7487 26251.6328 8756.7397 4184.7480 -65.3589 21695.1817 0.0000 37913.3053 0.0000 114549.9972 0.0000 114549.9972 114549.9972 0.0000 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 15793.9713 26218.1999 8811.7864 4200.7934 -65.3633 21564.6416 0.0000 37916.6126 0.0000 114440.6417 0.0000 114440.6417 114440.6417 0.0000 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 15827.9934 26207.7035 9009.7647 4229.3126 -65.3701 21508.4695 0.0000 37919.9557 0.0000 114637.8293 0.0000 114637.8293 114637.8293 0.0000 LINE MINIMIZER BRACKET: DX 7.64264e-05 7.64264e-05 DU -109.355 197.188 DUDX -3.39466e+06 558449 4.60354e+06 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 15793.5196 26221.5104 8795.3949 4197.7967 -65.3626 21578.6702 0.0000 37916.1462 0.0000 114437.6755 0.0000 114437.6755 114437.6755 0.0000 LINE MINIMIZER BRACKET: DX 6.5699e-05 1.07274e-05 DU -112.322 2.96622 DUDX -3.39466e+06 -5057.09 558449 LINE MINIMIZER REDUCING GRADIENT FROM 9.94813e+06 TO 9948.13 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 15750.6018 26147.2944 8722.9107 4188.7808 -65.3695 21385.8369 0.0000 37919.5105 0.0000 114049.5655 0.0000 114049.5655 114049.5655 0.0000 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 15752.9141 26094.0974 8842.4850 4195.3319 -65.3782 21258.5801 0.0000 37922.9123 0.0000 114000.9426 0.0000 114000.9426 114000.9426 0.0000 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 15801.6089 26062.9559 9115.5822 4215.7121 -65.3879 21203.4304 0.0000 37926.3519 0.0000 114260.2536 0.0000 114260.2536 114260.2536 0.0000 LINE MINIMIZER BRACKET: DX 5.80873e-05 5.80873e-05 DU -48.623 259.311 DUDX -3.74161e+06 1.94661e+06 6.86129e+06 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 15746.8997 26110.2694 8780.4796 4191.2879 -65.3750 21295.3219 0.0000 37921.7186 0.0000 113980.6021 0.0000 113980.6021 113980.6021 0.0000 LINE MINIMIZER BRACKET: DX 3.77772e-05 2.03101e-05 DU -68.9634 20.3404 DUDX -3.74161e+06 40977.8 1.94661e+06 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 15746.4016 26113.5687 8771.2109 4190.7370 -65.3744 21303.0929 0.0000 37921.4971 0.0000 113981.1336 0.0000 113981.1336 113981.1336 0.0000 LINE MINIMIZER BRACKET: DX 3.77772e-06 2.03101e-05 DU -0.53148 20.3404 DUDX -322782 40977.8 1.94661e+06 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 15746.8338 26110.6370 8779.3975 4191.2225 -65.3750 21296.1838 0.0000 37921.6936 0.0000 113980.5934 0.0000 113980.5934 113980.5934 0.0000 LINE MINIMIZER BRACKET: DX 3.35166e-06 4.26064e-07 DU -0.54024 0.00875961 DUDX -322782 73.6508 40977.8 LINE MINIMIZER REDUCING GRADIENT FROM 7.85406e+06 TO 7854.06 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 15685.7215 26018.5591 8741.6365 4187.0846 -65.3842 21110.2274 0.0000 37925.2437 0.0000 113603.0884 0.0000 113603.0884 113603.0884 0.0000 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 15667.9691 25950.7428 8860.8185 4195.0276 -65.3930 20972.8714 0.0000 37928.8279 0.0000 113510.8643 0.0000 113510.8643 113510.8643 0.0000 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 15694.3097 25908.1785 9123.5537 4213.4586 -65.4003 20886.1062 0.0000 37932.4459 0.0000 113692.6522 0.0000 113692.6522 113692.6522 0.0000 LINE MINIMIZER BRACKET: DX 7.23397e-05 7.23397e-05 DU -92.2241 181.788 DUDX -3.22106e+06 641183 4.36707e+06 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 15667.8934 25960.3550 8830.5226 4192.9342 -65.3916 20992.4011 0.0000 37928.2258 0.0000 113506.9405 0.0000 113506.9405 113506.9405 0.0000 LINE MINIMIZER BRACKET: DX 6.02359e-05 1.21037e-05 DU -96.1479 3.92376 DUDX -3.22106e+06 6550.69 641183 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 9.79237e+06 TO 9792.37 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 15550.1043 25912.2449 8780.2152 4162.6296 -65.3490 20878.5283 0.0000 37928.4713 0.0000 113146.8444 0.0000 113146.8444 113146.8444 0.0000 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 15463.8389 25865.9358 9214.3819 4162.7262 -65.3096 20814.5419 0.0000 37928.7433 0.0000 113384.8585 0.0000 113384.8585 113384.8585 0.0000 LINE MINIMIZER BRACKET: DX 8.32682e-05 8.32682e-05 DU -360.096 238.014 DUDX -9.79237e+06 17515.6 5.30626e+06 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 15560.4761 25917.0930 8757.1536 4164.1252 -65.3532 20887.6745 0.0000 37928.4456 0.0000 113149.6150 0.0000 113149.6150 113149.6150 0.0000 LINE MINIMIZER BRACKET: DX 8.32682e-06 8.32682e-05 DU -2.7705 238.014 DUDX -691077 17515.6 5.30626e+06 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 15551.1273 25912.7290 8777.6970 4162.7653 -65.3495 20879.4207 0.0000 37928.4688 0.0000 113146.8585 0.0000 113146.8585 113146.8585 0.0000 LINE MINIMIZER BRACKET: DX 8.32682e-07 8.32682e-05 DU -0.0140241 238.014 DUDX -51171.8 17515.6 5.30626e+06 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 15550.3647 25912.3682 8779.5689 4162.6639 -65.3491 20878.7553 0.0000 37928.4707 0.0000 113146.8426 0.0000 113146.8426 113146.8426 0.0000 LINE MINIMIZER BRACKET: DX 6.20431e-07 2.12251e-07 DU -0.0158588 0.00183471 DUDX -51171.8 51.7584 17515.6 LINE MINIMIZER REDUCING GRADIENT FROM 7.05918e+06 TO 7059.18 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 15363.5088 25782.1438 8794.3529 4177.6480 -65.3322 20689.0512 0.0000 37929.1374 0.0000 112670.5097 0.0000 112670.5097 112670.5097 0.0000 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 15342.9083 25693.5048 9404.4440 4228.9543 -65.3215 20660.0016 0.0000 37929.8355 0.0000 113194.3269 0.0000 113194.3269 113194.3269 0.0000 LINE MINIMIZER BRACKET: DX 0.000154317 0.000154317 DU -476.333 523.817 DUDX -7.05918e+06 412409 6.2098e+06 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 15374.7187 25793.3772 8762.3345 4174.3617 -65.3336 20700.5895 0.0000 37929.0693 0.0000 112669.1172 0.0000 112669.1172 112669.1172 0.0000 LINE MINIMIZER BRACKET: DX 0.000138885 1.54317e-05 DU -477.725 1.39246 DUDX -7.05918e+06 -234592 412409 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 15370.4791 25789.2729 8773.2080 4175.5064 -65.3331 20696.2399 0.0000 37929.0939 0.0000 112668.4671 0.0000 112668.4671 112668.4671 0.0000 LINE MINIMIZER BRACKET: DX 5.57245e-06 9.85924e-06 DU -0.65015 2.04261 DUDX -234592 881.065 412409 LINE MINIMIZER REDUCING GRADIENT FROM 7.48893e+06 TO 7488.93 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 15260.8195 25672.6565 8739.5334 4170.2705 -65.3383 20486.1166 0.0000 37929.8388 0.0000 112193.8970 0.0000 112193.8970 112193.8970 0.0000 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 15264.5454 25584.0115 9106.0762 4183.5808 -65.3499 20363.9630 0.0000 37930.6045 0.0000 112367.4316 0.0000 112367.4316 112367.4316 0.0000 LINE MINIMIZER BRACKET: DX 0.000110097 0.000110097 DU -474.57 173.535 DUDX -7.48893e+06 -1.21636e+06 4.19523e+06 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 15251.9937 25650.8902 8788.5832 4171.6049 -65.3403 20452.3267 0.0000 37930.0038 0.0000 112180.0622 0.0000 112180.0622 112180.0622 0.0000 LINE MINIMIZER BRACKET: DX 2.39776e-05 8.61195e-05 DU -13.8348 187.369 DUDX -1.21636e+06 53790.3 4.19523e+06 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 15252.6345 25653.0067 8782.8402 4171.4322 -65.3401 20455.5218 0.0000 37929.9872 0.0000 112180.0825 0.0000 112180.0825 112180.0825 0.0000 LINE MINIMIZER BRACKET: DX 2.39776e-06 8.61195e-05 DU -0.0203641 187.369 DUDX -70907.1 53790.3 4.19523e+06 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 15252.2638 25651.8025 8786.0809 4171.5293 -65.3402 20453.7014 0.0000 37929.9967 0.0000 112180.0343 0.0000 112180.0343 112180.0343 0.0000 LINE MINIMIZER BRACKET: DX 1.36236e-06 1.0354e-06 DU -0.0482448 0.0278807 DUDX -70907.1 6.70496 53790.3 LINE MINIMIZER REDUCING GRADIENT FROM 7.2611e+06 TO 7261.1 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 15144.4721 25520.6724 8744.8752 4138.4950 -65.3827 20320.1896 0.0000 37930.7352 0.0000 111734.0567 0.0000 111734.0567 111734.0567 0.0000 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 15106.6366 25414.0643 9023.0624 4127.4708 -65.4279 20257.3158 0.0000 37931.4885 0.0000 111794.6104 0.0000 111794.6104 111794.6104 0.0000 LINE MINIMIZER BRACKET: DX 9.68566e-05 9.68566e-05 DU -445.978 60.5537 DUDX -7.2611e+06 -1.91261e+06 2.97258e+06 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 15122.1280 25477.5826 8815.3902 4131.7247 -65.3995 20288.3247 0.0000 37931.0174 0.0000 111700.7682 0.0000 111700.7682 111700.7682 0.0000 LINE MINIMIZER BRACKET: DX 3.6498e-05 6.03587e-05 DU -33.2885 93.8422 DUDX -1.91261e+06 62621.8 2.97258e+06 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 15123.9192 25481.7350 8806.3206 4132.2542 -65.3978 20291.0654 0.0000 37930.9891 0.0000 111700.8856 0.0000 111700.8856 111700.8856 0.0000 LINE MINIMIZER BRACKET: DX 3.6498e-06 6.03587e-05 DU -0.11738 93.8422 DUDX -127256 62621.8 2.97258e+06 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 15122.7089 25478.9505 8812.3468 4131.8960 -65.3989 20289.2192 0.0000 37931.0081 0.0000 111700.7304 0.0000 111700.7304 111700.7304 0.0000 LINE MINIMIZER BRACKET: DX 2.44411e-06 1.20569e-06 DU -0.155175 0.0377944 DUDX -127256 123.472 62621.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.12352e+07 TO 11235.2 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 15055.9314 25361.3216 8747.3943 4136.7751 -65.4553 20249.3142 0.0000 37931.8539 0.0000 111417.1352 0.0000 111417.1352 111417.1352 0.0000 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 15049.8042 25267.7094 8988.2983 4152.3671 -65.5123 20306.8417 0.0000 37932.7250 0.0000 111632.2334 0.0000 111632.2334 111632.2334 0.0000 LINE MINIMIZER BRACKET: DX 6.17993e-05 6.17993e-05 DU -283.595 215.098 DUDX -1.12352e+07 447932 6.36248e+06 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 15059.8767 25372.1821 8733.4989 4135.5016 -65.4496 20249.2044 0.0000 37931.7682 0.0000 111416.5824 0.0000 111416.5824 111416.5824 0.0000 LINE MINIMIZER BRACKET: DX 5.56193e-05 6.17993e-06 DU -284.148 0.552845 DUDX -1.12352e+07 -280187 447932 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 15058.3102 25368.0371 8738.4530 4135.9774 -65.4518 20249.1341 0.0000 37931.8006 0.0000 111416.2607 0.0000 111416.2607 111416.2607 0.0000 LINE MINIMIZER BRACKET: DX 2.34216e-06 3.83777e-06 DU -0.321673 0.874517 DUDX -280187 3760.47 447932 LINE MINIMIZER REDUCING GRADIENT FROM 6.4347e+06 TO 6434.7 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 14922.6452 25241.8357 8652.2593 4111.5127 -65.4532 20193.0478 0.0000 37932.8721 0.0000 110988.7196 0.0000 110988.7196 110988.7196 0.0000 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 14845.7054 25145.3069 8852.4852 4107.2606 -65.4560 20206.2086 0.0000 37933.9527 0.0000 111025.4634 0.0000 111025.4634 111025.4634 0.0000 LINE MINIMIZER BRACKET: DX 0.000103196 0.000103196 DU -427.541 36.7438 DUDX -6.4347e+06 -1.86089e+06 2.53049e+06 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 14883.3155 25197.6630 8702.7757 4107.4199 -65.4542 20189.7798 0.0000 37933.3245 0.0000 110948.8242 0.0000 110948.8242 110948.8242 0.0000 LINE MINIMIZER BRACKET: DX 4.33111e-05 5.98851e-05 DU -39.8954 76.6392 DUDX -1.86089e+06 13303 2.53049e+06 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 14886.7875 25201.8431 8695.4895 4107.6763 -65.4541 20189.5471 0.0000 37933.2792 0.0000 110949.1686 0.0000 110949.1686 110949.1686 0.0000 LINE MINIMIZER BRACKET: DX 4.33111e-06 5.98851e-05 DU -0.344369 76.6392 DUDX -172400 13303 2.53049e+06 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 14883.6581 25198.0786 8702.0250 4107.4441 -65.4542 20189.7508 0.0000 37933.3200 0.0000 110948.8225 0.0000 110948.8225 110948.8225 0.0000 LINE MINIMIZER BRACKET: DX 3.898e-06 4.33111e-07 DU -0.346109 0.00174065 DUDX -172400 -5244.47 13303 LINE MINIMIZER REDUCING GRADIENT FROM 6.01629e+06 TO 6016.29 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 14759.0707 25077.4707 8682.4855 4080.1538 -65.4464 20078.4014 0.0000 37934.5098 0.0000 110546.6455 0.0000 110546.6455 110546.6455 0.0000 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 14701.0712 24987.5481 8946.3667 4074.1603 -65.4383 20034.8082 0.0000 37935.7116 0.0000 110614.2278 0.0000 110614.2278 110614.2278 0.0000 LINE MINIMIZER BRACKET: DX 0.000105805 0.000105805 DU -402.177 67.5822 DUDX -6.01629e+06 -1.5761e+06 2.79725e+06 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 14730.7937 25041.9535 8744.4731 4075.6122 -65.4436 20055.0595 0.0000 37934.9359 0.0000 110517.3844 0.0000 110517.3844 110517.3844 0.0000 LINE MINIMIZER BRACKET: DX 3.76459e-05 6.81591e-05 DU -29.2611 96.8433 DUDX -1.5761e+06 17210.9 2.79725e+06 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 14733.2419 25045.3307 8736.6422 4075.9449 -65.4438 20057.0079 0.0000 37934.8933 0.0000 110517.6170 0.0000 110517.6170 110517.6170 0.0000 LINE MINIMIZER BRACKET: DX 3.76459e-06 6.81591e-05 DU -0.232535 96.8433 DUDX -140797 17210.9 2.79725e+06 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 14731.0563 25042.3196 8743.6024 4075.6472 -65.4436 20055.2677 0.0000 37934.9312 0.0000 110517.3808 0.0000 110517.3808 110517.3808 0.0000 LINE MINIMIZER BRACKET: DX 3.35441e-06 4.10179e-07 DU -0.236139 0.00360365 DUDX -140797 12.9692 17210.9 LINE MINIMIZER REDUCING GRADIENT FROM 6.11504e+06 TO 6115.04 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 14618.9372 24923.3760 8656.0906 4054.8167 -65.4393 19990.9603 0.0000 37936.2748 0.0000 110115.0163 0.0000 110115.0163 110115.0163 0.0000 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 14585.1822 24832.2325 8838.4511 4058.1642 -65.4328 19998.1349 0.0000 37937.6330 0.0000 110184.3651 0.0000 110184.3651 110184.3651 0.0000 LINE MINIMIZER BRACKET: DX 0.000101198 0.000101198 DU -402.365 69.3488 DUDX -6.11504e+06 -1.763e+06 3.1926e+06 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 14597.7717 24887.4509 8687.5758 4052.9528 -65.4372 19985.1218 0.0000 37936.7621 0.0000 110082.1979 0.0000 110082.1979 110082.1979 0.0000 LINE MINIMIZER BRACKET: DX 3.64363e-05 6.47618e-05 DU -32.8184 102.167 DUDX -1.763e+06 -24063.3 3.1926e+06 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 14595.0718 24881.4357 8697.1150 4052.9728 -65.4368 19985.0597 0.0000 37936.8488 0.0000 110083.0671 0.0000 110083.0671 110083.0671 0.0000 LINE MINIMIZER BRACKET: DX 3.64363e-05 6.47618e-06 DU -32.8184 0.869159 DUDX -1.763e+06 -24063.3 292783 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 14597.4873 24886.8444 8688.4751 4052.9499 -65.4371 19985.1022 0.0000 37936.7707 0.0000 110082.1925 0.0000 110082.1925 110082.1925 0.0000 LINE MINIMIZER BRACKET: DX 6.47618e-07 5.82856e-06 DU -0.00537533 0.874534 DUDX -24063.3 7545.36 292783 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 14597.5547 24886.9887 8688.2599 4052.9505 -65.4371 19985.1066 0.0000 37936.7687 0.0000 110082.1920 0.0000 110082.1920 110082.1920 0.0000 LINE MINIMIZER BRACKET: DX 4.93426e-07 1.54192e-07 DU -0.00590381 0.00052848 DUDX -24063.3 17.9903 7545.36 LINE MINIMIZER REDUCING GRADIENT FROM 5.09326e+06 TO 5093.26 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 14513.6530 24768.4803 8712.2386 4037.7886 -65.4292 19933.4328 0.0000 37938.5270 0.0000 109838.6911 0.0000 109838.6911 109838.6911 0.0000 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 14509.6342 24677.2830 9381.5986 4072.5337 -65.4210 19977.9314 0.0000 37940.3038 0.0000 110493.8638 0.0000 110493.8638 110493.8638 0.0000 LINE MINIMIZER BRACKET: DX 0.000123238 0.000123238 DU -243.501 655.173 DUDX -5.09326e+06 1.74117e+06 7.81991e+06 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 14526.3449 24793.5600 8650.7692 4037.5425 -65.4311 19936.5672 0.0000 37938.1134 0.0000 109817.4661 0.0000 109817.4661 109817.4661 0.0000 LINE MINIMIZER BRACKET: DX 9.43738e-05 2.88643e-05 DU -264.726 21.225 DUDX -5.09326e+06 -233793 1.74117e+06 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 14524.5840 24790.4560 8655.9504 4037.4109 -65.4309 19935.9096 0.0000 37938.1633 0.0000 109817.0434 0.0000 109817.0434 109817.0434 0.0000 LINE MINIMIZER BRACKET: DX 3.48161e-06 2.53827e-05 DU -0.422647 21.6477 DUDX -233793 -8378.69 1.74117e+06 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 14523.3399 24788.2071 8660.0976 4037.3412 -65.4307 19935.4788 0.0000 37938.1996 0.0000 109817.2335 0.0000 109817.2335 109817.2335 0.0000 LINE MINIMIZER BRACKET: DX 3.48161e-06 2.53827e-06 DU -0.422647 0.190065 DUDX -233793 -8378.69 158519 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 14524.4581 24790.2306 8656.3510 4037.4029 -65.4308 19935.8647 0.0000 37938.1669 0.0000 109817.0433 0.0000 109817.0433 109817.0433 0.0000 LINE MINIMIZER BRACKET: DX 2.53827e-07 2.28444e-06 DU -7.65073e-05 0.190141 DUDX -8378.69 8215.35 158519 LINE MINIMIZER REDUCING GRADIENT FROM 5.71542e+06 TO 5715.42 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 14458.8197 24669.3211 8686.8727 4047.2451 -65.4479 19882.2271 0.0000 37940.1103 0.0000 109619.1480 0.0000 109619.1480 109619.1480 0.0000 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 14467.0315 24576.4173 9136.1596 4081.5521 -65.4652 19897.6611 0.0000 37942.0715 0.0000 110035.4278 0.0000 110035.4278 110035.4278 0.0000 LINE MINIMIZER BRACKET: DX 0.000104337 0.000104337 DU -197.895 416.28 DUDX -5.71542e+06 1.74603e+06 5.92222e+06 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 14467.8600 24696.0159 8626.1935 4041.1623 -65.4438 19888.8390 0.0000 37939.6429 0.0000 109594.2698 0.0000 109594.2698 109594.2698 0.0000 LINE MINIMIZER BRACKET: DX 7.93317e-05 2.50055e-05 DU -222.774 24.8782 DUDX -5.71542e+06 183994 1.74603e+06 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 14471.6118 24704.7956 8613.1970 4039.6157 -65.4425 19891.7593 0.0000 37939.4948 0.0000 109595.0317 0.0000 109595.0317 109595.0317 0.0000 LINE MINIMIZER BRACKET: DX 7.93317e-06 2.50055e-05 DU -0.761964 24.8782 DUDX -380823 183994 1.74603e+06 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 14469.0456 24698.8841 8621.5615 4040.6305 -65.4433 19889.7547 0.0000 37939.5943 0.0000 109594.0272 0.0000 109594.0272 109594.0272 0.0000 LINE MINIMIZER BRACKET: DX 5.32703e-06 2.60614e-06 DU -1.0045 0.242532 DUDX -380823 1616.69 183994 LINE MINIMIZER REDUCING GRADIENT FROM 7.43586e+06 TO 7435.86 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 14404.1106 24577.5692 8630.4768 4010.7615 -65.4305 19833.2445 0.0000 37941.5631 0.0000 109332.2952 0.0000 109332.2952 109332.2952 0.0000 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 14404.0481 24486.8773 8933.4036 4007.8399 -65.4149 19842.6810 0.0000 37943.5489 0.0000 109552.9840 0.0000 109552.9840 109552.9840 0.0000 LINE MINIMIZER BRACKET: DX 7.44016e-05 7.44016e-05 DU -261.732 220.689 DUDX -7.43586e+06 -42771.8 5.90325e+06 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 14401.1895 24567.0898 8649.1189 4009.4166 -65.4291 19831.1689 0.0000 37941.7610 0.0000 109334.3156 0.0000 109334.3156 109334.3156 0.0000 LINE MINIMIZER BRACKET: DX 7.44016e-05 7.44016e-06 DU -261.732 2.02044 DUDX -7.43586e+06 -42771.8 583505 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 14403.7893 24576.5074 8632.2149 4010.6155 -65.4304 19833.0074 0.0000 37941.5829 0.0000 109332.2869 0.0000 109332.2869 109332.2869 0.0000 LINE MINIMIZER BRACKET: DX 7.44016e-07 6.69615e-06 DU -0.00822291 2.02866 DUDX -42771.8 20508 583505 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 14403.8930 24576.8520 8631.6471 4010.6626 -65.4304 19833.0837 0.0000 37941.5765 0.0000 109332.2845 0.0000 109332.2845 109332.2845 0.0000 LINE MINIMIZER BRACKET: DX 5.02282e-07 2.41734e-07 DU -0.0106927 0.0024698 DUDX -42771.8 -35.112 20508 LINE MINIMIZER REDUCING GRADIENT FROM 6.63431e+06 TO 6634.31 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 14316.5582 24462.4017 8625.2665 3980.0266 -65.4226 19811.4169 0.0000 37943.5285 0.0000 109073.7758 0.0000 109073.7758 109073.7758 0.0000 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 14284.1035 24373.8597 9022.6160 3967.7572 -65.4127 19851.0617 0.0000 37945.4988 0.0000 109379.4841 0.0000 109379.4841 109379.4841 0.0000 LINE MINIMIZER BRACKET: DX 7.84327e-05 7.84327e-05 DU -258.509 305.708 DUDX -6.63431e+06 227433 7.35563e+06 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 14322.7850 24472.6718 8608.3274 3982.3946 -65.4234 19810.8203 0.0000 37943.3325 0.0000 109074.9080 0.0000 109074.9080 109074.9080 0.0000 LINE MINIMIZER BRACKET: DX 7.84327e-06 7.84327e-05 DU -1.13218 305.708 DUDX -514658 227433 7.35563e+06 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 14318.4045 24465.5157 8619.6367 3980.7315 -65.4228 19811.1697 0.0000 37943.4685 0.0000 109073.5038 0.0000 109073.5038 109073.5038 0.0000 LINE MINIMIZER BRACKET: DX 5.44427e-06 2.39901e-06 DU -1.40425 0.272074 DUDX -514658 -464.478 227433 LINE MINIMIZER REDUCING GRADIENT FROM 4.58858e+06 TO 4588.58 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 14209.4822 24355.0156 8528.1710 3985.7691 -65.4049 19793.0290 0.0000 37945.4888 0.0000 108751.5508 0.0000 108751.5508 108751.5508 0.0000 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 14154.7493 24270.3659 8605.6406 4004.6710 -65.3860 19833.4379 0.0000 37947.5292 0.0000 108751.0080 0.0000 108751.0080 108751.0080 0.0000 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 14155.5026 24212.3089 8840.8840 4035.4918 -65.3665 19939.3219 0.0000 37949.5897 0.0000 109067.7323 0.0000 109067.7323 109067.7323 0.0000 LINE MINIMIZER BRACKET: DX 0.000107121 0.000107121 DU -0.54281 316.724 DUDX -1.49573e+06 1.47247e+06 4.48614e+06 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 14175.1751 24309.2634 8546.6708 3993.6617 -65.3955 19805.6576 0.0000 37946.5099 0.0000 108711.5431 0.0000 108711.5431 108711.5431 0.0000 LINE MINIMIZER BRACKET: DX 5.37444e-05 5.3377e-05 DU -40.0077 39.4649 DUDX -1.49573e+06 3439.41 1.47247e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.05355e+06 TO 5053.55 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 14089.3782 24217.0160 8606.1917 3961.7059 -65.3278 19755.7817 0.0000 37948.5197 0.0000 108513.2653 0.0000 108513.2653 108513.2653 0.0000 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 14044.2449 24145.0839 9051.6965 3955.8666 -65.2555 19766.4005 0.0000 37950.5530 0.0000 108848.5899 0.0000 108848.5899 108848.5899 0.0000 LINE MINIMIZER BRACKET: DX 9.14136e-05 9.14136e-05 DU -198.278 335.325 DUDX -5.05355e+06 700208 6.65474e+06 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 14097.6911 24227.1712 8578.6673 3964.2271 -65.3363 19758.7490 0.0000 37948.2732 0.0000 108509.4426 0.0000 108509.4426 108509.4426 0.0000 LINE MINIMIZER BRACKET: DX 8.02592e-05 1.11543e-05 DU -202.101 3.82278 DUDX -5.05355e+06 -14412.6 700208 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: 42.7626, 0.0426869/step Wall: 42.9923, 0.0429163/step, 0.0119212 hours remaining, 97.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 14096.8327 24226.1421 8581.1596 3963.9573 -65.3354 19758.4123 0.0000 37948.2979 0.0000 108509.4664 0.0000 108509.4664 108509.4664 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 8.02592e-05 1.11543e-06 DU -202.101 0.0237946 DUDX -5.05355e+06 -14412.6 56943.4 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE domain-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, 97.254 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, 97.254 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 14097.5175 24226.9634 8579.1651 3964.1724 -65.3361 19758.6804 0.0000 37948.2782 0.0000 108509.4410 0.0000 108509.4410 108509.4410 0.0000 LINE MINIMIZER BRACKET: DX 2.24875e-07 8.90556e-07 DU -0.00160597 0.0254005 DUDX -14412.6 -29.1912 56943.4 LINE MINIMIZER REDUCING GRADIENT FROM 8.10827e+06 TO 8108.27 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 14006.3929 24136.7893 8741.9976 3929.8219 -65.2750 19721.0577 0.0000 37950.2260 0.0000 108421.0103 0.0000 108421.0103 108421.0103 0.0000 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 13950.2634 24066.2964 9289.1364 3927.8346 -65.2080 19736.2176 0.0000 37952.1983 0.0000 108856.7388 0.0000 108856.7388 108856.7388 0.0000 LINE MINIMIZER BRACKET: DX 5.80053e-05 5.80053e-05 DU -88.4306 435.728 DUDX -8.10827e+06 4.24104e+06 9.96179e+06 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 14035.9074 24167.8323 8615.4096 3937.8792 -65.2982 19728.9530 0.0000 37949.5067 0.0000 108370.1901 0.0000 108370.1901 108370.1901 0.0000 LINE MINIMIZER BRACKET: DX 3.66715e-05 2.13338e-05 DU -139.251 50.8203 DUDX -8.10827e+06 322810 4.24104e+06 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 14041.4510 24173.4201 8600.6776 3939.7889 -65.3021 19731.0132 0.0000 37949.3834 0.0000 108370.4322 0.0000 108370.4322 108370.4322 0.0000 LINE MINIMIZER BRACKET: DX 3.66715e-06 2.13338e-05 DU -0.242156 50.8203 DUDX -458760 322810 4.24104e+06 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 14038.1918 24170.1429 8609.0168 3938.6523 -65.2998 19729.7834 0.0000 37949.4555 0.0000 108369.9429 0.0000 108369.9429 108369.9429 0.0000 LINE MINIMIZER BRACKET: DX 2.14495e-06 1.52219e-06 DU -0.489362 0.247207 DUDX -458760 1241.74 322810 LINE MINIMIZER REDUCING GRADIENT FROM 8.8803e+06 TO 8880.3 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 13957.3882 24067.9088 8634.1752 3931.1397 -65.2549 19703.1993 0.0000 37951.3583 0.0000 108179.9147 0.0000 108179.9147 108179.9147 0.0000 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 13910.3028 23985.2007 8902.7950 3937.8792 -65.2037 19726.6313 0.0000 37953.2826 0.0000 108350.8881 0.0000 108350.8881 108350.8881 0.0000 LINE MINIMIZER BRACKET: DX 5.12175e-05 5.12175e-05 DU -190.028 170.973 DUDX -8.8803e+06 507206 5.73119e+06 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 13963.9678 24077.3097 8617.1389 3931.1167 -65.2596 19703.6572 0.0000 37951.1671 0.0000 108179.0978 0.0000 108179.0978 108179.0978 0.0000 LINE MINIMIZER BRACKET: DX 4.60958e-05 5.12175e-06 DU -190.845 0.816813 DUDX -8.8803e+06 -195646 507206 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 13962.1218 24074.7008 8621.5875 3931.1088 -65.2583 19703.4815 0.0000 37951.2197 0.0000 108178.9619 0.0000 108178.9619 108178.9619 0.0000 LINE MINIMIZER BRACKET: DX 1.41084e-06 3.71091e-06 DU -0.135946 0.952759 DUDX -195646 2429.94 507206 LINE MINIMIZER REDUCING GRADIENT FROM 6.19702e+06 TO 6197.02 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 13916.2913 23974.8397 8617.6726 3942.9549 -65.2347 19613.2100 0.0000 37953.0546 0.0000 107952.7884 0.0000 107952.7884 107952.7884 0.0000 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 13904.5550 23889.6646 8855.1125 3971.8586 -65.2048 19567.7834 0.0000 37954.9113 0.0000 108078.6807 0.0000 108078.6807 108078.6807 0.0000 LINE MINIMIZER BRACKET: DX 6.95566e-05 6.95566e-05 DU -226.174 125.892 DUDX -6.19702e+06 -226315 3.26638e+06 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 13913.5686 23965.6207 8633.7788 3945.4089 -65.2320 19606.6760 0.0000 37953.2393 0.0000 107953.0603 0.0000 107953.0603 107953.0603 0.0000 LINE MINIMIZER BRACKET: DX 6.95566e-05 6.95566e-06 DU -226.174 0.271927 DUDX -6.19702e+06 -226315 297048 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 13915.0888 23970.8918 8624.2287 3943.9794 -65.2335 19610.3696 0.0000 37953.1333 0.0000 107952.4581 0.0000 107952.4581 107952.4581 0.0000 LINE MINIMIZER BRACKET: DX 2.96555e-06 3.99011e-06 DU -0.330273 0.6022 DUDX -226315 2275.78 297048 LINE MINIMIZER REDUCING GRADIENT FROM 6.44479e+06 TO 6444.79 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 13887.0589 23872.3946 8584.0482 3933.2152 -65.2055 19527.4172 0.0000 37954.9548 0.0000 107693.8835 0.0000 107693.8835 107693.8835 0.0000 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 13897.5119 23792.8919 8702.3201 3933.7744 -65.1745 19485.3034 0.0000 37956.7946 0.0000 107703.4218 0.0000 107703.4218 107703.4218 0.0000 LINE MINIMIZER BRACKET: DX 6.42265e-05 6.42265e-05 DU -258.575 9.53833 DUDX -6.44479e+06 -1.82311e+06 2.00332e+06 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 13887.0971 23833.2299 8621.7082 3932.1936 -65.1915 19502.8732 0.0000 37955.8030 0.0000 107667.7135 0.0000 107667.7135 107667.7135 0.0000 LINE MINIMIZER BRACKET: DX 2.96943e-05 3.45321e-05 DU -26.17 35.7083 DUDX -1.82311e+06 33724.3 2.00332e+06 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 13886.7227 23836.9615 8616.5404 3932.1925 -65.1929 19504.9358 0.0000 37955.7180 0.0000 107667.8780 0.0000 107667.8780 107667.8780 0.0000 LINE MINIMIZER BRACKET: DX 2.96943e-06 3.45321e-05 DU -0.164519 35.7083 DUDX -144796 33724.3 2.00332e+06 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 13887.0199 23833.9327 8620.7077 3932.1917 -65.1918 19503.2567 0.0000 37955.7871 0.0000 107667.7041 0.0000 107667.7041 107667.7041 0.0000 LINE MINIMIZER BRACKET: DX 2.40765e-06 5.61784e-07 DU -0.173904 0.00938492 DUDX -144796 68.939 33724.3 LINE MINIMIZER REDUCING GRADIENT FROM 5.3101e+06 TO 5310.1 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 13845.7122 23756.8630 8566.4407 3918.8183 -65.1502 19439.0107 0.0000 37957.5753 0.0000 107419.2700 0.0000 107419.2700 107419.2700 0.0000 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 13842.4549 23698.4403 8670.1567 3917.1711 -65.1069 19413.9667 0.0000 37959.3805 0.0000 107436.4631 0.0000 107436.4631 107436.4631 0.0000 LINE MINIMIZER BRACKET: DX 7.51e-05 7.51e-05 DU -248.434 17.1932 DUDX -5.3101e+06 -1.45714e+06 1.83313e+06 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 13839.5418 23729.2901 8594.2104 3916.7495 -65.1317 19423.3153 0.0000 37958.3533 0.0000 107396.3288 0.0000 107396.3288 107396.3288 0.0000 LINE MINIMIZER BRACKET: DX 3.24514e-05 4.26486e-05 DU -22.9412 40.1344 DUDX -1.45714e+06 26003.6 1.83313e+06 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 13839.8356 23731.8892 8590.1959 3916.8610 -65.1336 19424.5537 0.0000 37958.2753 0.0000 107396.4772 0.0000 107396.4772 107396.4772 0.0000 LINE MINIMIZER BRACKET: DX 3.24514e-06 4.26486e-05 DU -0.148449 40.1344 DUDX -117706 26003.6 1.83313e+06 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 13839.5897 23729.7585 8593.4634 3916.7681 -65.1320 19423.5343 0.0000 37958.3392 0.0000 107396.3211 0.0000 107396.3211 107396.3211 0.0000 LINE MINIMIZER BRACKET: DX 2.65708e-06 5.88062e-07 DU -0.156069 0.00762034 DUDX -117706 34.7971 26003.6 LINE MINIMIZER REDUCING GRADIENT FROM 3.92801e+06 TO 3928.01 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 13782.9726 23679.4382 8574.2671 3931.6925 -65.0863 19318.9319 0.0000 37960.1367 0.0000 107182.3529 0.0000 107182.3529 107182.3529 0.0000 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 13765.7775 23643.7247 8726.4051 3960.1245 -65.0408 19254.3338 0.0000 37961.9530 0.0000 107247.2778 0.0000 107247.2778 107247.2778 0.0000 LINE MINIMIZER BRACKET: DX 9.87854e-05 9.87854e-05 DU -213.968 64.9249 DUDX -3.92801e+06 -627037 1.85626e+06 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 13775.0383 23669.3042 8598.3248 3937.6231 -65.0751 19299.4716 0.0000 37960.5786 0.0000 107175.2653 0.0000 107175.2653 107175.2653 0.0000 LINE MINIMIZER BRACKET: DX 2.41157e-05 7.46697e-05 DU -7.08758 72.0125 DUDX -627037 31784.9 1.85626e+06 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 13775.7250 23670.2778 8595.4968 3936.9973 -65.0762 19301.3107 0.0000 37960.5343 0.0000 107175.2656 0.0000 107175.2656 107175.2656 0.0000 LINE MINIMIZER BRACKET: DX 2.41157e-06 7.46697e-05 DU -0.0003083 72.0125 DUDX -32122 31784.9 1.85626e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.48542e+06 TO 4485.42 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 13728.9099 23618.9785 8562.8906 3936.0262 -64.9985 19198.0128 0.0000 37962.3539 0.0000 106942.1734 0.0000 106942.1734 106942.1734 0.0000 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 13722.7939 23584.6032 8705.4594 3947.7453 -64.9232 19133.4458 0.0000 37964.1894 0.0000 106993.3137 0.0000 106993.3137 106993.3137 0.0000 LINE MINIMIZER BRACKET: DX 8.65839e-05 8.65839e-05 DU -233.092 51.1403 DUDX -4.48542e+06 -1.07777e+06 2.25575e+06 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 13722.4536 23606.0458 8589.3473 3938.4181 -64.9740 19172.8450 0.0000 37962.9449 0.0000 106927.0808 0.0000 106927.0808 106927.0808 0.0000 LINE MINIMIZER BRACKET: DX 2.79659e-05 5.8618e-05 DU -15.0926 66.2329 DUDX -1.07777e+06 -328.632 2.25575e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.61258e+06 TO 4612.58 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 13664.1695 23551.7715 8580.5021 3925.4310 -64.8581 19095.7987 0.0000 37964.7181 0.0000 106717.5327 0.0000 106717.5327 106717.5327 0.0000 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 13643.6865 23514.6140 8786.5750 3929.5406 -64.7431 19056.1494 0.0000 37966.5048 0.0000 106832.3273 0.0000 106832.3273 106832.3273 0.0000 LINE MINIMIZER BRACKET: DX 8.25752e-05 8.25752e-05 DU -209.548 114.795 DUDX -4.61258e+06 -570786 3.28634e+06 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 13658.8182 23545.3024 8597.3187 3924.9452 -64.8413 19087.6376 0.0000 37964.9773 0.0000 106714.1581 0.0000 106714.1581 106714.1581 0.0000 LINE MINIMIZER BRACKET: DX 1.20177e-05 7.05574e-05 DU -3.37463 118.169 DUDX -570786 8963.2 3.28634e+06 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 13659.3172 23545.9331 8595.4283 3924.9772 -64.8430 19088.4179 0.0000 37964.9513 0.0000 106714.1821 0.0000 106714.1821 106714.1821 0.0000 LINE MINIMIZER BRACKET: DX 1.20177e-06 7.05574e-05 DU -0.0240131 118.169 DUDX -48941.1 8963.2 3.28634e+06 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 13658.8949 23545.3999 8597.0230 3924.9499 -64.8416 19087.7579 0.0000 37964.9732 0.0000 106714.1573 0.0000 106714.1573 106714.1573 0.0000 LINE MINIMIZER BRACKET: DX 1.0157e-06 1.86075e-07 DU -0.0248454 0.000832344 DUDX -48941.1 -0.830013 8963.2 LINE MINIMIZER REDUCING GRADIENT FROM 6.52123e+06 TO 6521.23 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 13607.1802 23486.2870 8512.0143 3935.8950 -64.7286 19037.5691 0.0000 37966.7742 0.0000 106480.9912 0.0000 106480.9912 106480.9912 0.0000 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 13590.4065 23444.2251 8603.9449 3957.9962 -64.6155 19026.6416 0.0000 37968.5896 0.0000 106527.1885 0.0000 106527.1885 106527.1885 0.0000 LINE MINIMIZER BRACKET: DX 5.85709e-05 5.85709e-05 DU -233.166 46.1973 DUDX -6.52123e+06 -1.54288e+06 3.00325e+06 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 13597.6962 23470.4592 8523.9686 3942.0921 -64.6912 19029.5427 0.0000 37967.3733 0.0000 106466.4409 0.0000 106466.4409 106466.4409 0.0000 LINE MINIMIZER BRACKET: DX 1.93788e-05 3.91921e-05 DU -14.5503 60.7476 DUDX -1.54288e+06 33917.8 3.00325e+06 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 13598.4712 23471.9576 8521.9079 3941.4198 -64.6950 19030.1509 0.0000 37967.3133 0.0000 106466.5258 0.0000 106466.5258 106466.5258 0.0000 LINE MINIMIZER BRACKET: DX 1.93788e-06 3.91921e-05 DU -0.0849273 60.7476 DUDX -121670 33917.8 3.00325e+06 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 13597.8620 23470.7845 8523.5030 3941.9444 -64.6921 19029.6717 0.0000 37967.3602 0.0000 106466.4337 0.0000 106466.4337 106466.4337 0.0000 LINE MINIMIZER BRACKET: DX 1.51515e-06 4.22731e-07 DU -0.0921339 0.00720666 DUDX -121670 22.7572 33917.8 LINE MINIMIZER REDUCING GRADIENT FROM 5.54282e+06 TO 5542.82 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 13562.2907 23410.2209 8486.1774 3931.5041 -64.5805 18944.5669 0.0000 37969.1983 0.0000 106239.3778 0.0000 106239.3778 106239.3778 0.0000 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 13561.1974 23366.0124 8626.9583 3935.4084 -64.4658 18902.6664 0.0000 37971.0492 0.0000 106298.8264 0.0000 106298.8264 106298.8264 0.0000 LINE MINIMIZER BRACKET: DX 6.97111e-05 6.97111e-05 DU -227.056 59.4486 DUDX -5.54282e+06 -1.12006e+06 2.68221e+06 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 13558.4484 23395.9818 8509.6439 3931.3117 -64.5483 18928.2288 0.0000 37969.7225 0.0000 106228.7888 0.0000 106228.7888 106228.7888 0.0000 LINE MINIMIZER BRACKET: DX 1.97888e-05 4.99222e-05 DU -10.589 70.0376 DUDX -1.12006e+06 41903.2 2.68221e+06 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 13558.7073 23397.3464 8506.6606 3931.2801 -64.5515 18929.7057 0.0000 37969.6701 0.0000 106228.8186 0.0000 106228.8186 106228.8186 0.0000 LINE MINIMIZER BRACKET: DX 1.97888e-06 4.99222e-05 DU -0.0298362 70.0376 DUDX -72059.6 41903.2 2.68221e+06 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 13558.5404 23396.4821 8508.5308 3931.2988 -64.5495 18928.7677 0.0000 37969.7032 0.0000 106228.7735 0.0000 106228.7735 106228.7735 0.0000 LINE MINIMIZER BRACKET: DX 1.25125e-06 7.27631e-07 DU -0.0451578 0.0153216 DUDX -72059.6 62.7474 41903.2 LINE MINIMIZER REDUCING GRADIENT FROM 4.33171e+06 TO 4331.71 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 13539.3427 23318.3727 8513.3868 3909.9139 -64.4146 18803.8948 0.0000 37971.6744 0.0000 105992.1706 0.0000 105992.1706 105992.1706 0.0000 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 13556.5717 23259.8261 8674.7001 3900.9994 -64.2750 18727.2522 0.0000 37973.6561 0.0000 106028.7306 0.0000 106028.7306 106028.7306 0.0000 LINE MINIMIZER BRACKET: DX 9.12142e-05 9.12142e-05 DU -236.603 36.5599 DUDX -4.33171e+06 -1.03212e+06 1.77405e+06 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 13541.3132 23294.9854 8555.2687 3905.3637 -64.3649 18770.7423 0.0000 37972.3869 0.0000 105975.6952 0.0000 105975.6952 105975.6952 0.0000 LINE MINIMIZER BRACKET: DX 3.28501e-05 5.83641e-05 DU -16.4754 53.0354 DUDX -1.03212e+06 20471.4 1.77405e+06 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 13540.9029 23297.2087 8550.2141 3905.7485 -64.3699 18773.7771 0.0000 37972.3155 0.0000 105975.7969 0.0000 105975.7969 105975.7969 0.0000 LINE MINIMIZER BRACKET: DX 3.28501e-06 5.83641e-05 DU -0.101662 53.0354 DUDX -82498.6 20471.4 1.77405e+06 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 13541.2277 23295.4259 8554.2476 3905.4391 -64.3659 18771.3415 0.0000 37972.3726 0.0000 105975.6884 0.0000 105975.6884 105975.6884 0.0000 LINE MINIMIZER BRACKET: DX 2.63108e-06 6.53935e-07 DU -0.10846 0.0067976 DUDX -82498.6 12.7543 20471.4 LINE MINIMIZER REDUCING GRADIENT FROM 5.02283e+06 TO 5022.83 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 13527.2597 23207.4465 8532.3861 3876.9681 -64.2187 18661.6117 0.0000 37974.4906 0.0000 105715.9440 0.0000 105715.9440 105715.9440 0.0000 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 13550.9578 23142.0636 8648.4717 3863.4152 -64.0665 18601.6376 0.0000 37976.6241 0.0000 105719.1036 0.0000 105719.1036 105719.1036 0.0000 LINE MINIMIZER BRACKET: DX 8.1742e-05 8.1742e-05 DU -259.744 3.15962 DUDX -5.02283e+06 -1.53096e+06 1.55619e+06 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 13534.1016 23172.6816 8573.0910 3868.6112 -64.1452 18626.0582 0.0000 37975.5291 0.0000 105685.9277 0.0000 105685.9277 105685.9277 0.0000 LINE MINIMIZER BRACKET: DX 3.98645e-05 4.18775e-05 DU -30.0163 33.1759 DUDX -1.53096e+06 13786.2 1.55619e+06 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 13533.0144 23175.9135 8567.6032 3869.2921 -64.1526 18629.0783 0.0000 37975.4251 0.0000 105686.1740 0.0000 105686.1740 105686.1740 0.0000 LINE MINIMIZER BRACKET: DX 3.98645e-06 4.18775e-05 DU -0.24633 33.1759 DUDX -137526 13786.2 1.55619e+06 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 13533.9889 23173.0024 8572.5285 3868.6778 -64.1459 18626.3548 0.0000 37975.5187 0.0000 105685.9252 0.0000 105685.9252 105685.9252 0.0000 LINE MINIMIZER BRACKET: DX 3.5878e-06 3.98645e-07 DU -0.248834 0.0025032 DUDX -137526 -1311.01 13786.2 LINE MINIMIZER REDUCING GRADIENT FROM 4.72692e+06 TO 4726.92 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 13512.8386 23099.6436 8553.3206 3867.5790 -64.0187 18503.6040 0.0000 37977.7999 0.0000 105450.7671 0.0000 105450.7671 105450.7671 0.0000 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 13533.0011 23048.9394 8757.9443 3881.0869 -63.8869 18428.7406 0.0000 37980.0988 0.0000 105565.9242 0.0000 105565.9242 105565.9242 0.0000 LINE MINIMIZER BRACKET: DX 9.05873e-05 9.05873e-05 DU -235.158 115.157 DUDX -4.72692e+06 -603406 3.06034e+06 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 13513.2538 23089.9336 8572.0604 3868.8312 -63.9978 18488.2615 0.0000 37978.1685 0.0000 105446.5114 0.0000 105446.5114 105446.5114 0.0000 LINE MINIMIZER BRACKET: DX 1.45791e-05 7.60082e-05 DU -4.25573 119.413 DUDX -603406 18148 3.06034e+06 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 13513.1640 23090.8782 8569.9270 3868.6891 -63.9998 18489.7399 0.0000 37978.1318 0.0000 105446.5301 0.0000 105446.5301 105446.5301 0.0000 LINE MINIMIZER BRACKET: DX 1.45791e-06 7.60082e-05 DU -0.0186713 119.413 DUDX -43597.7 18148 3.06034e+06 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 13513.2264 23090.2099 8571.4291 3868.7892 -63.9984 18488.6936 0.0000 37978.1578 0.0000 105446.5075 0.0000 105446.5075 105446.5075 0.0000 LINE MINIMIZER BRACKET: DX 1.03054e-06 4.27366e-07 DU -0.0225051 0.0038338 DUDX -43597.7 58.3872 18148 LINE MINIMIZER REDUCING GRADIENT FROM 5.6242e+06 TO 5624.2 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 13503.9135 23022.3322 8570.3756 3870.3880 -63.8607 18345.1956 0.0000 37980.6188 0.0000 105228.9630 0.0000 105228.9630 105228.9630 0.0000 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 13547.4178 22978.5812 8799.4367 3888.6839 -63.7144 18253.3266 0.0000 37983.1008 0.0000 105386.8327 0.0000 105386.8327 105386.8327 0.0000 LINE MINIMIZER BRACKET: DX 7.82382e-05 7.82382e-05 DU -217.545 157.87 DUDX -5.6242e+06 -160003 3.95592e+06 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 13505.8575 23016.8303 8584.7282 3871.5265 -63.8465 18333.6457 0.0000 37980.8662 0.0000 105229.6080 0.0000 105229.6080 105229.6080 0.0000 LINE MINIMIZER BRACKET: DX 7.82382e-05 7.82382e-06 DU -217.545 0.644969 DUDX -5.6242e+06 -160003 321969 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 13504.4966 23020.4899 8574.8548 3870.7451 -63.8560 18341.3273 0.0000 37980.7005 0.0000 105228.7582 0.0000 105228.7582 105228.7582 0.0000 LINE MINIMIZER BRACKET: DX 2.58174e-06 5.24207e-06 DU -0.204844 0.849813 DUDX -160003 953.831 321969 LINE MINIMIZER REDUCING GRADIENT FROM 4.78489e+06 TO 4784.89 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 13509.4832 22968.6057 8520.6396 3890.9503 -63.7296 18157.6254 0.0000 37983.4598 0.0000 104967.0343 0.0000 104967.0343 104967.0343 0.0000 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 13573.6227 22948.2033 8681.7959 3930.0011 -63.5940 18025.7358 0.0000 37986.2480 0.0000 105082.0128 0.0000 105082.0128 105082.0128 0.0000 LINE MINIMIZER BRACKET: DX 9.51593e-05 9.51593e-05 DU -261.724 114.978 DUDX -4.78489e+06 -853020 3.33188e+06 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 13517.8038 22961.8023 8534.9863 3897.4167 -63.7023 18126.0521 0.0000 37984.0343 0.0000 104958.3932 0.0000 104958.3932 104958.3932 0.0000 LINE MINIMIZER BRACKET: DX 1.96898e-05 7.54695e-05 DU -8.64116 123.62 DUDX -853020 -21037.8 3.33188e+06 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 13521.6694 22959.5521 8543.0200 3900.1141 -63.6917 18114.5386 0.0000 37984.2549 0.0000 104959.4575 0.0000 104959.4575 104959.4575 0.0000 LINE MINIMIZER BRACKET: DX 1.96898e-05 7.54695e-06 DU -8.64116 1.06433 DUDX -853020 -21037.8 303565 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 13518.1734 22961.5684 8535.7257 3897.6809 -63.7013 18124.8860 0.0000 37984.0563 0.0000 104958.3894 0.0000 104958.3894 104958.3894 0.0000 LINE MINIMIZER BRACKET: DX 7.54695e-07 6.79226e-06 DU -0.00371871 1.06805 DUDX -21037.8 11286.6 303565 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 13518.0444 22961.6496 8535.4667 3897.5888 -63.7016 18125.2915 0.0000 37984.0487 0.0000 104958.3880 0.0000 104958.3880 104958.3880 0.0000 LINE MINIMIZER BRACKET: DX 4.92023e-07 2.62672e-07 DU -0.00513608 0.00141738 DUDX -21037.8 32.4959 11286.6 LINE MINIMIZER REDUCING GRADIENT FROM 5.18817e+06 TO 5188.17 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 13515.4668 22916.1154 8519.4688 3884.7122 -63.5781 17940.5851 0.0000 37986.9708 0.0000 104699.7409 0.0000 104699.7409 104699.7409 0.0000 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 13564.3992 22899.4330 8699.3506 3885.7947 -63.4502 17812.8596 0.0000 37989.9281 0.0000 104788.3150 0.0000 104788.3150 104788.3150 0.0000 LINE MINIMIZER BRACKET: DX 8.58427e-05 8.58427e-05 DU -258.647 88.5741 DUDX -5.18817e+06 -1.03113e+06 3.15972e+06 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 13522.7431 22909.2260 8545.3143 3883.7002 -63.5465 17903.3304 0.0000 37987.7065 0.0000 104688.4739 0.0000 104688.4739 104688.4739 0.0000 LINE MINIMIZER BRACKET: DX 2.14535e-05 6.43892e-05 DU -11.267 99.8411 DUDX -1.03113e+06 -16784.3 3.15972e+06 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 13525.5614 22907.5114 8555.4861 3883.5646 -63.5370 17892.8409 0.0000 37987.9277 0.0000 104689.3551 0.0000 104689.3551 104689.3551 0.0000 LINE MINIMIZER BRACKET: DX 2.14535e-05 6.43892e-06 DU -11.267 0.881235 DUDX -1.03113e+06 -16784.3 290809 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 13523.0117 22909.0472 8546.2809 3883.6832 -63.5456 17902.2670 0.0000 37987.7285 0.0000 104688.4728 0.0000 104688.4728 104688.4728 0.0000 LINE MINIMIZER BRACKET: DX 6.43892e-07 5.79503e-06 DU -0.00107051 0.882305 DUDX -16784.3 13900 290809 LINE MINIMIZER REDUCING GRADIENT FROM 4.84449e+06 TO 4844.49 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 13515.4937 22856.0894 8535.4732 3866.6083 -63.4256 17761.3594 0.0000 37990.8461 0.0000 104462.4446 0.0000 104462.4446 104462.4446 0.0000 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 13558.7325 22832.3274 8790.0589 3866.1257 -63.3045 17667.9986 0.0000 37993.9972 0.0000 104645.9359 0.0000 104645.9359 104645.9359 0.0000 LINE MINIMIZER BRACKET: DX 9.0956e-05 9.0956e-05 DU -226.028 183.491 DUDX -4.84449e+06 -295401 4.36332e+06 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 13517.4985 22852.3972 8548.5675 3865.7828 -63.4135 17749.8423 0.0000 37991.1598 0.0000 104461.8346 0.0000 104461.8346 104461.8346 0.0000 LINE MINIMIZER BRACKET: DX 9.0956e-06 8.18604e-05 DU -0.609977 184.101 DUDX -295401 161641 4.36332e+06 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 13516.7320 22853.6686 8543.6300 3866.0554 -63.4178 17753.8580 0.0000 37991.0489 0.0000 104461.5751 0.0000 104461.5751 104461.5751 0.0000 LINE MINIMIZER BRACKET: DX 5.88135e-06 3.21425e-06 DU -0.869506 0.259529 DUDX -295401 -133.462 161641 LINE MINIMIZER REDUCING GRADIENT FROM 6.55402e+06 TO 6554.02 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 13507.4576 22820.8312 8514.2550 3885.3323 -63.3463 17631.7050 0.0000 37994.3810 0.0000 104290.6157 0.0000 104290.6157 104290.6157 0.0000 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 13553.4879 22822.0662 8778.7672 3924.8134 -63.2762 17561.2775 0.0000 37997.7539 0.0000 104574.8898 0.0000 104574.8898 104574.8898 0.0000 LINE MINIMIZER BRACKET: DX 6.84817e-05 6.84817e-05 DU -170.959 284.274 DUDX -6.55402e+06 1.24413e+06 6.63579e+06 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 13505.2213 22823.9926 8494.4430 3880.4241 -63.3580 17648.5172 0.0000 37993.8240 0.0000 104283.0642 0.0000 104283.0642 104283.0642 0.0000 LINE MINIMIZER BRACKET: DX 5.7093e-05 1.13887e-05 DU -178.511 7.55156 DUDX -6.55402e+06 67548.5 1.24413e+06 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 13504.6722 22825.9271 8487.9915 3878.1927 -63.3640 17657.4775 0.0000 37993.5452 0.0000 104284.4424 0.0000 104284.4424 104284.4424 0.0000 LINE MINIMIZER BRACKET: DX 5.7093e-06 1.13887e-05 DU -1.37822 7.55156 DUDX -553635 67548.5 1.24413e+06 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 13505.1427 22824.1927 8493.6206 3880.1725 -63.3587 17649.4795 0.0000 37993.7936 0.0000 104283.0429 0.0000 104283.0429 104283.0429 0.0000 LINE MINIMIZER BRACKET: DX 5.08516e-06 6.24142e-07 DU -1.39948 0.0212611 DUDX -553635 607.822 67548.5 LINE MINIMIZER REDUCING GRADIENT FROM 7.06569e+06 TO 7065.69 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 13480.6754 22774.5749 8520.4689 3873.3110 -63.3641 17517.1036 0.0000 37997.3947 0.0000 104100.1644 0.0000 104100.1644 104100.1644 0.0000 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 13518.9259 22758.6715 8817.1955 3887.8369 -63.3701 17437.1253 0.0000 38001.0448 0.0000 104357.4298 0.0000 104357.4298 104357.4298 0.0000 LINE MINIMIZER BRACKET: DX 6.53693e-05 6.53693e-05 DU -182.878 257.265 DUDX -7.06569e+06 830109 6.84454e+06 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 13480.3175 22778.5833 8501.7575 3872.9258 -63.3634 17529.6329 0.0000 37996.9803 0.0000 104096.8340 0.0000 104096.8340 104096.8340 0.0000 LINE MINIMIZER BRACKET: DX 5.78903e-05 7.47901e-06 DU -186.209 3.33043 DUDX -7.06569e+06 57079.3 830109 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 13480.6027 22781.9872 8489.7614 3872.8258 -63.3629 17539.7987 0.0000 37996.6602 0.0000 104098.2732 0.0000 104098.2732 104098.2732 0.0000 LINE MINIMIZER BRACKET: DX 5.78903e-06 7.47901e-06 DU -1.43917 3.33043 DUDX -556536 57079.3 830109 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 13480.3240 22778.9119 8500.4586 3872.9080 -63.3633 17530.6311 0.0000 37996.9483 0.0000 104096.8186 0.0000 104096.8186 104096.8186 0.0000 LINE MINIMIZER BRACKET: DX 5.21013e-06 5.78903e-07 DU -1.45458 0.0154022 DUDX -556536 -3659.04 57079.3 LINE MINIMIZER REDUCING GRADIENT FROM 5.42831e+06 TO 5428.31 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 13467.6267 22715.2395 8529.4741 3861.7303 -63.4042 17372.0888 0.0000 38000.9431 0.0000 103883.6983 0.0000 103883.6983 103883.6983 0.0000 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 13527.3110 22690.8161 8797.6403 3869.9592 -63.4456 17278.3285 0.0000 38004.9912 0.0000 104105.6006 0.0000 104105.6006 104105.6006 0.0000 LINE MINIMIZER BRACKET: DX 8.98207e-05 8.98207e-05 DU -213.12 221.902 DUDX -5.42831e+06 206139 4.60367e+06 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 13465.6494 22719.8711 8514.3200 3861.9289 -63.4001 17385.1431 0.0000 38000.5413 0.0000 103884.0537 0.0000 103884.0537 103884.0537 0.0000 LINE MINIMIZER BRACKET: DX 8.98207e-06 8.98207e-05 DU -0.355386 221.902 DUDX -287290 206139 4.60367e+06 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 13466.7093 22717.1347 8522.8158 3861.7896 -63.4025 17377.4868 0.0000 38000.7744 0.0000 103883.3080 0.0000 103883.3080 103883.3080 0.0000 LINE MINIMIZER BRACKET: DX 5.21423e-06 3.76784e-06 DU -0.745643 0.390256 DUDX -287290 636.865 206139 LINE MINIMIZER REDUCING GRADIENT FROM 4.82139e+06 TO 4821.39 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 13468.5129 22669.1755 8492.7254 3881.2236 -63.4676 17199.6433 0.0000 38005.0359 0.0000 103652.8490 0.0000 103652.8490 103652.8490 0.0000 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 13549.3558 22665.5997 8715.4215 3918.7348 -63.5369 17088.7118 0.0000 38009.3599 0.0000 103883.6467 0.0000 103883.6467 103883.6467 0.0000 LINE MINIMIZER BRACKET: DX 0.000103213 0.000103213 DU -230.459 230.798 DUDX -4.82139e+06 109018 4.26407e+06 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 13464.7949 22671.9937 8483.2054 3878.4051 -63.4609 17214.5004 0.0000 38004.6070 0.0000 103654.0455 0.0000 103654.0455 103654.0455 0.0000 LINE MINIMIZER BRACKET: DX 1.03213e-05 0.000103213 DU -1.19651 230.798 DUDX -342046 109018 4.26407e+06 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 13467.5395 22669.8177 8490.1825 3880.5239 -63.4660 17203.1825 0.0000 38004.9318 0.0000 103652.7120 0.0000 103652.7120 103652.7120 0.0000 LINE MINIMIZER BRACKET: DX 7.82021e-06 2.50106e-06 DU -1.33351 0.137 DUDX -342046 367.917 109018 LINE MINIMIZER REDUCING GRADIENT FROM 5.42743e+06 TO 5427.43 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 13472.1036 22607.3677 8483.3958 3876.7289 -63.5362 17019.1318 0.0000 38009.3527 0.0000 103404.5444 0.0000 103404.5444 103404.5444 0.0000 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 13556.5608 22584.8799 8733.4987 3891.7519 -63.6086 16899.5734 0.0000 38013.8398 0.0000 103616.4959 0.0000 103616.4959 103616.4959 0.0000 LINE MINIMIZER BRACKET: DX 9.10576e-05 9.10576e-05 DU -248.168 211.951 DUDX -5.42743e+06 -170073 4.7159e+06 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 13476.9402 22603.3196 8497.2164 3877.3695 -63.5433 17004.2286 0.0000 38009.7986 0.0000 103405.3296 0.0000 103405.3296 103405.3296 0.0000 LINE MINIMIZER BRACKET: DX 9.10576e-05 9.10576e-06 DU -248.168 0.78514 DUDX -5.42743e+06 -170073 342179 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 13473.6198 22605.9804 8487.6895 3876.9202 -63.5385 17014.1158 0.0000 38009.5006 0.0000 103404.2878 0.0000 103404.2878 103404.2878 0.0000 LINE MINIMIZER BRACKET: DX 3.02118e-06 6.08458e-06 DU -0.256641 1.04178 DUDX -170073 92.1769 342179 LINE MINIMIZER REDUCING GRADIENT FROM 6.1829e+06 TO 6182.9 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 13471.1201 22548.7061 8518.5886 3885.1027 -63.5885 16851.6266 0.0000 38014.0445 0.0000 103225.6000 0.0000 103225.6000 103225.6000 0.0000 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 13539.4319 22530.2345 8839.5846 3913.3668 -63.6370 16753.5115 0.0000 38018.6465 0.0000 103531.1388 0.0000 103531.1388 103531.1388 0.0000 LINE MINIMIZER BRACKET: DX 8.03155e-05 8.03155e-05 DU -178.688 305.539 DUDX -6.1829e+06 1.23786e+06 6.01678e+06 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 13466.3774 22556.1639 8485.6791 3881.9178 -63.5796 16876.0313 0.0000 38013.2281 0.0000 103215.8180 0.0000 103215.8180 103215.8180 0.0000 LINE MINIMIZER BRACKET: DX 6.59597e-05 1.43558e-05 DU -188.47 9.78204 DUDX -6.1829e+06 107842 1.23786e+06 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 13464.9556 22560.0015 8474.0747 3880.6836 -63.5756 16887.9267 0.0000 38012.8535 0.0000 103216.9200 0.0000 103216.9200 103216.9200 0.0000 LINE MINIMIZER BRACKET: DX 6.59597e-06 1.43558e-05 DU -1.10204 9.78204 DUDX -445525 107842 1.23786e+06 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 13466.0610 22556.8963 8483.2199 3881.6640 -63.5789 16878.3307 0.0000 38013.1545 0.0000 103215.7475 0.0000 103215.7475 103215.7475 0.0000 LINE MINIMIZER BRACKET: DX 5.30227e-06 1.2937e-06 DU -1.17254 0.0705073 DUDX -445525 979.524 107842 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.17796e+06 TO 7177.96 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 13397.4594 22533.8251 8532.1957 3894.0693 -63.5749 16862.4320 0.0000 38013.1743 0.0000 103169.5809 0.0000 103169.5809 103169.5809 0.0000 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 13348.4241 22509.7172 8979.8655 3922.9587 -63.5714 16874.4355 0.0000 38013.1933 0.0000 103585.0231 0.0000 103585.0231 103585.0231 0.0000 LINE MINIMIZER BRACKET: DX 7.56185e-05 7.56185e-05 DU -46.1666 415.442 DUDX -7.17796e+06 3.81137e+06 6.66464e+06 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 13424.6638 22544.5494 8421.0356 3884.9575 -63.5765 16866.1321 0.0000 38013.1659 0.0000 103090.9278 0.0000 103090.9278 103090.9278 0.0000 LINE MINIMIZER BRACKET: DX 4.30295e-05 3.2589e-05 DU -124.82 78.6531 DUDX -7.17796e+06 655251 3.81137e+06 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 13428.5237 22545.9080 8414.2738 3884.0853 -63.5767 16866.9856 0.0000 38013.1647 0.0000 103089.3643 0.0000 103089.3643 103089.3643 0.0000 LINE MINIMIZER BRACKET: DX 3.87265e-05 4.30295e-06 DU -126.383 1.56349 DUDX -7.17796e+06 64026.7 655251 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 13432.0508 22547.1124 8410.2466 3883.3873 -63.5769 16867.8246 0.0000 38013.1637 0.0000 103090.2086 0.0000 103090.2086 103090.2086 0.0000 LINE MINIMIZER BRACKET: DX 3.87265e-06 4.30295e-06 DU -0.844225 1.56349 DUDX -505952 64026.7 655251 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 13428.9215 22546.0457 8413.7157 3884.0018 -63.5767 16867.0774 0.0000 38013.1646 0.0000 103089.3500 0.0000 103089.3500 103089.3500 0.0000 LINE MINIMIZER BRACKET: DX 3.43305e-06 4.39597e-07 DU -0.858524 0.0142987 DUDX -505952 1124.61 64026.7 LINE MINIMIZER REDUCING GRADIENT FROM 4.34575e+06 TO 4345.75 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 13253.6818 22459.3514 8455.8256 3880.8394 -63.5571 16775.0328 0.0000 38013.2468 0.0000 102774.4208 0.0000 102774.4208 102774.4208 0.0000 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 13147.3314 22393.3823 8793.4614 3903.3242 -63.5374 16740.7264 0.0000 38013.3432 0.0000 102928.0315 0.0000 102928.0315 102928.0315 0.0000 LINE MINIMIZER BRACKET: DX 0.00013433 0.00013433 DU -314.929 153.611 DUDX -4.34575e+06 -521148 2.78843e+06 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 13232.4442 22447.6138 8490.7004 3882.6678 -63.5540 16765.9583 0.0000 38013.2610 0.0000 102769.0915 0.0000 102769.0915 102769.0915 0.0000 LINE MINIMIZER BRACKET: DX 2.10267e-05 0.000113303 DU -5.32928 158.94 DUDX -521148 12284.6 2.78843e+06 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 13234.4919 22448.7645 8486.8994 3882.4572 -63.5544 16766.8029 0.0000 38013.2596 0.0000 102769.1212 0.0000 102769.1212 102769.1212 0.0000 LINE MINIMIZER BRACKET: DX 2.10267e-06 0.000113303 DU -0.0296874 158.94 DUDX -40543.2 12284.6 2.78843e+06 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 13232.9191 22447.8811 8489.8100 3882.6183 -63.5541 16766.1535 0.0000 38013.2607 0.0000 102769.0885 0.0000 102769.0885 102769.0885 0.0000 LINE MINIMIZER BRACKET: DX 1.61353e-06 4.89149e-07 DU -0.0327241 0.00303669 DUDX -40543.2 4.63046 12284.6 LINE MINIMIZER REDUCING GRADIENT FROM 5.65333e+06 TO 5653.33 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 13106.0097 22330.6699 9068.1276 3863.8687 -63.5792 16658.7302 0.0000 38013.5061 0.0000 102977.3330 0.0000 102977.3330 102977.3330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000115605 DU 0 208.245 DUDX -5.65333e+06 -5.65333e+06 6.91773e+06 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 13172.8315 22401.2347 8537.5105 3866.6541 -63.5633 16716.1854 0.0000 38013.3504 0.0000 102644.2034 0.0000 102644.2034 102644.2034 0.0000 LINE MINIMIZER BRACKET: DX 4.38351e-05 7.17699e-05 DU -124.885 333.13 DUDX -5.65333e+06 281534 6.91773e+06 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 13178.1801 22405.7708 8522.2228 3867.8835 -63.5623 16720.6558 0.0000 38013.3412 0.0000 102644.4919 0.0000 102644.4919 102644.4919 0.0000 LINE MINIMIZER BRACKET: DX 4.38351e-06 7.17699e-05 DU -0.288496 333.13 DUDX -411330 281534 6.91773e+06 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 13174.9814 22403.0701 8530.9966 3867.1389 -63.5629 16717.9833 0.0000 38013.3467 0.0000 102643.9540 0.0000 102643.9540 102643.9540 0.0000 LINE MINIMIZER BRACKET: DX 2.60704e-06 1.77647e-06 DU -0.537868 0.249372 DUDX -411330 -572.37 281534 LINE MINIMIZER REDUCING GRADIENT FROM 1.28487e+07 TO 12848.7 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 13092.4415 22323.4768 8573.1202 3901.4469 -63.5816 16639.5792 0.0000 38013.5719 0.0000 102480.0550 0.0000 102480.0550 102480.0550 0.0000 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 13078.6733 22262.0074 9016.7681 3937.9000 -63.6027 16613.7111 0.0000 38013.8248 0.0000 102859.2820 0.0000 102859.2820 102859.2820 0.0000 LINE MINIMIZER BRACKET: DX 6.03552e-05 6.03552e-05 DU -163.899 379.227 DUDX -1.28487e+07 3.99013e+06 8.18011e+06 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 13109.8316 22345.8534 8477.2892 3889.5266 -63.5758 16657.3090 0.0000 38013.5020 0.0000 102429.7360 0.0000 102429.7360 102429.7360 0.0000 LINE MINIMIZER BRACKET: DX 4.23985e-05 1.79567e-05 DU -214.218 50.3189 DUDX -1.28487e+07 1.34623e+06 3.99013e+06 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 13115.0929 22351.6270 8460.1884 3886.5603 -63.5744 16662.4364 0.0000 38013.4851 0.0000 102425.8158 0.0000 102425.8158 102425.8158 0.0000 LINE MINIMIZER BRACKET: DX 3.79384e-05 4.46012e-06 DU -218.138 3.92027 DUDX -1.28487e+07 385556 1.34623e+06 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 13119.8630 22356.5953 8448.6558 3884.0719 -63.5732 16667.0266 0.0000 38013.4707 0.0000 102426.1101 0.0000 102426.1101 102426.1101 0.0000 LINE MINIMIZER BRACKET: DX 3.79384e-06 4.46012e-06 DU -0.294382 3.92027 DUDX -561671 385556 1.34623e+06 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 13117.0455 22353.6888 8455.0231 3885.5194 -63.5739 16664.3214 0.0000 38013.4791 0.0000 102425.5034 0.0000 102425.5034 102425.5034 0.0000 LINE MINIMIZER BRACKET: DX 2.21472e-06 1.57911e-06 DU -0.60673 0.312348 DUDX -561671 6505.61 385556 LINE MINIMIZER REDUCING GRADIENT FROM 9.28413e+06 TO 9284.13 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 13086.4008 22221.2258 8589.8623 3866.5348 -63.6177 16589.7252 0.0000 38013.7640 0.0000 102303.8952 0.0000 102303.8952 102303.8952 0.0000 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 13134.2267 22119.2607 9043.1022 3891.7675 -63.6645 16580.9464 0.0000 38014.0837 0.0000 102719.7227 0.0000 102719.7227 102719.7227 0.0000 LINE MINIMIZER BRACKET: DX 8.12751e-05 8.12751e-05 DU -121.608 415.828 DUDX -9.28413e+06 2.82651e+06 7.32128e+06 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 13087.5692 22261.8241 8481.6246 3865.3460 -63.6031 16606.7660 0.0000 38013.6670 0.0000 102253.1940 0.0000 102253.1940 102253.1940 0.0000 LINE MINIMIZER BRACKET: DX 5.47036e-05 2.65716e-05 DU -172.309 50.7012 DUDX -9.28413e+06 864513 2.82651e+06 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 13088.9800 22271.2422 8462.1791 3865.7968 -63.5999 16611.4990 0.0000 38013.6461 0.0000 102249.7433 0.0000 102249.7433 102249.7433 0.0000 LINE MINIMIZER BRACKET: DX 4.88133e-05 5.89031e-06 DU -175.76 3.45067 DUDX -9.28413e+06 295504 864513 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 13090.4685 22279.1514 8447.8218 3866.4110 -63.5972 16615.6860 0.0000 38013.6287 0.0000 102249.5702 0.0000 102249.5702 102249.5702 0.0000 LINE MINIMIZER BRACKET: DX 4.39319e-05 4.88133e-06 DU -175.933 0.173043 DUDX -9.28413e+06 -234349 295504 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 13089.7864 22275.7051 8453.8436 3866.1160 -63.5984 16613.8381 0.0000 38013.6363 0.0000 102249.3271 0.0000 102249.3271 102249.3271 0.0000 LINE MINIMIZER BRACKET: DX 2.11997e-06 2.76135e-06 DU -0.243174 0.416216 DUDX -234349 2950.01 295504 LINE MINIMIZER REDUCING GRADIENT FROM 6.18781e+06 TO 6187.81 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 13053.7219 22193.6312 8430.2778 3881.2537 -63.6273 16577.4416 0.0000 38013.8411 0.0000 102086.5401 0.0000 102086.5401 102086.5401 0.0000 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 13045.2850 22123.9600 8669.9268 3899.2891 -63.6590 16580.6269 0.0000 38014.0660 0.0000 102269.4948 0.0000 102269.4948 102269.4948 0.0000 LINE MINIMIZER BRACKET: DX 7.80555e-05 7.80555e-05 DU -162.787 182.955 DUDX -6.18781e+06 765876 3.71482e+06 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 13056.9743 22204.0663 8411.0100 3879.0040 -63.6232 16580.0793 0.0000 38013.8125 0.0000 102081.3232 0.0000 102081.3232 102081.3232 0.0000 LINE MINIMIZER BRACKET: DX 6.75728e-05 1.04827e-05 DU -168.004 5.21695 DUDX -6.18781e+06 217832 765876 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 13059.3337 22210.9102 8401.0245 3877.5694 -63.6206 16582.1534 0.0000 38013.7942 0.0000 102081.1647 0.0000 102081.1647 102081.1647 0.0000 LINE MINIMIZER BRACKET: DX 6.08156e-05 6.75728e-06 DU -168.162 0.158475 DUDX -6.18781e+06 -177114 217832 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 13058.2666 22207.8774 8405.1779 3878.2013 -63.6218 16581.2016 0.0000 38013.8022 0.0000 102080.9051 0.0000 102080.9051 102080.9051 0.0000 LINE MINIMIZER BRACKET: DX 2.98357e-06 3.77371e-06 DU -0.259587 0.418062 DUDX -177114 1865.44 217832 LINE MINIMIZER REDUCING GRADIENT FROM 3.49382e+06 TO 3493.82 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 12989.0776 22100.6598 8380.9669 3853.6474 -63.6968 16519.5033 0.0000 38014.1478 0.0000 101794.3059 0.0000 101794.3059 101794.3059 0.0000 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 12947.9210 22010.6409 8518.7979 3845.0630 -63.7734 16488.8134 0.0000 38014.5065 0.0000 101761.9694 0.0000 101761.9694 101761.9694 0.0000 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 12934.2917 21938.7882 8780.8804 3849.4562 -63.8515 16488.4771 0.0000 38014.8791 0.0000 101942.9211 0.0000 101942.9211 101942.9211 0.0000 LINE MINIMIZER BRACKET: DX 0.000125753 0.000125753 DU -32.3365 180.952 DUDX -1.19567e+06 629384 2.22041e+06 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 12959.3636 22040.5569 8454.1864 3846.4908 -63.7460 16496.2144 0.0000 38014.3777 0.0000 101747.4437 0.0000 101747.4437 101747.4437 0.0000 LINE MINIMIZER BRACKET: DX 8.11142e-05 4.46387e-05 DU -46.8621 14.5256 DUDX -1.19567e+06 16116.4 629384 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 12961.8159 22046.2364 8444.2090 3846.9338 -63.7411 16497.9704 0.0000 38014.3544 0.0000 101747.7787 0.0000 101747.7787 101747.7787 0.0000 LINE MINIMIZER BRACKET: DX 8.11142e-06 4.46387e-05 DU -0.335016 14.5256 DUDX -98918.7 16116.4 629384 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 12959.7009 22041.3495 8452.7525 3846.5495 -63.7453 16496.4532 0.0000 38014.3744 0.0000 101747.4345 0.0000 101747.4345 101747.4345 0.0000 LINE MINIMIZER BRACKET: DX 6.97304e-06 1.13838e-06 DU -0.344242 0.00922586 DUDX -98918.7 44.0376 16116.4 LINE MINIMIZER REDUCING GRADIENT FROM 3.93499e+06 TO 3934.99 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 12887.1480 21971.0881 8348.8957 3847.3763 -63.7819 16484.1818 0.0000 38014.7910 0.0000 101489.6990 0.0000 101489.6990 101489.6990 0.0000 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 12843.3328 21913.1009 8445.8080 3857.0965 -63.8214 16499.9006 0.0000 38015.2240 0.0000 101510.6413 0.0000 101510.6413 101510.6413 0.0000 LINE MINIMIZER BRACKET: DX 0.000101024 0.000101024 DU -257.736 20.9424 DUDX -3.93499e+06 -1.13653e+06 1.45861e+06 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 12865.0823 21945.0338 8367.2269 3850.5119 -63.7982 16487.3000 0.0000 38014.9721 0.0000 101466.3288 0.0000 101466.3288 101466.3288 0.0000 LINE MINIMIZER BRACKET: DX 4.272e-05 5.83041e-05 DU -23.3702 44.3126 DUDX -1.13653e+06 28962.2 1.45861e+06 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 12867.0565 21947.5397 8363.8015 3850.1304 -63.7966 16486.7594 0.0000 38014.9539 0.0000 101466.4449 0.0000 101466.4449 101466.4449 0.0000 LINE MINIMIZER BRACKET: DX 4.272e-06 5.83041e-05 DU -0.116148 44.3126 DUDX -83504.2 28962.2 1.45861e+06 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 12865.5865 21945.6780 8366.3109 3850.4121 -63.7978 16487.1557 0.0000 38014.9674 0.0000 101466.3128 0.0000 101466.3128 101466.3128 0.0000 LINE MINIMIZER BRACKET: DX 3.17026e-06 1.10174e-06 DU -0.132126 0.0159774 DUDX -83504.2 57.2551 28962.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.85389e+06 TO 3853.89 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 12813.7726 21866.2248 8364.7795 3828.4651 -63.8106 16450.8117 0.0000 38015.5048 0.0000 101275.7478 0.0000 101275.7478 101275.7478 0.0000 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 12788.2363 21800.3555 8582.2661 3820.9532 -63.8259 16437.4512 0.0000 38016.0506 0.0000 101381.4870 0.0000 101381.4870 101381.4870 0.0000 LINE MINIMIZER BRACKET: DX 9.44463e-05 9.44463e-05 DU -190.565 105.739 DUDX -3.85389e+06 -299962 2.38487e+06 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 12809.8019 21858.6175 8378.8971 3827.0312 -63.8121 16448.2981 0.0000 38015.5620 0.0000 101274.3956 0.0000 101274.3956 101274.3956 0.0000 LINE MINIMIZER BRACKET: DX 9.97875e-06 8.44676e-05 DU -1.35216 107.091 DUDX -299962 27406.7 2.38487e+06 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 12810.1857 21859.3714 8377.3778 3827.1673 -63.8119 16448.5379 0.0000 38015.5563 0.0000 101274.3844 0.0000 101274.3844 101274.3844 0.0000 LINE MINIMIZER BRACKET: DX 8.98088e-06 9.97875e-07 DU -1.36335 0.0111867 DUDX -299962 -4902.25 27406.7 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 12810.1271 21859.2566 8377.6074 3827.1465 -63.8120 16448.5012 0.0000 38015.5571 0.0000 101274.3840 0.0000 101274.3840 101274.3840 0.0000 LINE MINIMIZER BRACKET: DX 1.518e-07 8.46076e-07 DU -0.000387761 0.0115745 DUDX -4902.25 18.978 27406.7 LINE MINIMIZER REDUCING GRADIENT FROM 6.79783e+06 TO 6797.83 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 12764.5384 21793.2518 8357.5665 3822.5390 -63.8499 16423.6681 0.0000 38016.2081 0.0000 101113.9221 0.0000 101113.9221 101113.9221 0.0000 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 12749.1402 21740.3072 8684.6335 3830.4520 -63.8895 16431.2224 0.0000 38016.8682 0.0000 101388.7341 0.0000 101388.7341 101388.7341 0.0000 LINE MINIMIZER BRACKET: DX 6.14273e-05 6.14273e-05 DU -160.462 274.812 DUDX -6.79783e+06 1.1469e+06 7.84332e+06 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 12769.6135 21802.5101 8335.8061 3822.3992 -63.8440 16425.4427 0.0000 38016.1082 0.0000 101108.0360 0.0000 101108.0360 101108.0360 0.0000 LINE MINIMIZER BRACKET: DX 5.20566e-05 9.37067e-06 DU -166.348 5.88611 DUDX -6.79783e+06 102415 1.1469e+06 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 12772.7327 21807.7846 8327.1444 3822.4396 -63.8408 16426.7479 0.0000 38016.0528 0.0000 101109.0613 0.0000 101109.0613 101109.0613 0.0000 LINE MINIMIZER BRACKET: DX 5.20566e-06 9.37067e-06 DU -1.02533 5.88611 DUDX -499428 102415 1.1469e+06 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 12770.1320 21803.4057 8334.1471 3822.4001 -63.8435 16425.6499 0.0000 38016.0987 0.0000 101107.9899 0.0000 101107.9899 101107.9899 0.0000 LINE MINIMIZER BRACKET: DX 4.31526e-06 8.90406e-07 DU -1.07137 0.0460398 DUDX -499428 751.894 102415 LINE MINIMIZER REDUCING GRADIENT FROM 2.75516e+06 TO 2755.16 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 12693.5415 21755.8738 8385.7522 3830.7766 -63.8878 16391.8481 0.0000 38016.9480 0.0000 101010.8524 0.0000 101010.8524 101010.8524 0.0000 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 12646.7407 21717.2455 8871.6426 3856.7700 -63.9353 16392.7389 0.0000 38017.8199 0.0000 101439.0223 0.0000 101439.0223 101439.0223 0.0000 LINE MINIMIZER BRACKET: DX 0.000141936 0.000141936 DU -97.1375 428.17 DUDX -2.75516e+06 1.63394e+06 3.8473e+06 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 12717.1725 21771.7040 8302.1015 3824.6828 -63.8718 16399.9436 0.0000 38016.6461 0.0000 100968.3786 0.0000 100968.3786 100968.3786 0.0000 LINE MINIMIZER BRACKET: DX 9.1918e-05 5.00181e-05 DU -139.611 42.4739 DUDX -2.75516e+06 7304.55 1.63394e+06 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 12721.9142 21774.7123 8294.6593 3823.9172 -63.8689 16401.8880 0.0000 38016.5909 0.0000 100969.8130 0.0000 100969.8130 100969.8130 0.0000 LINE MINIMIZER BRACKET: DX 9.1918e-06 5.00181e-05 DU -1.4344 42.4739 DUDX -319872 7304.55 1.63394e+06 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 12717.6411 21772.0034 8301.2408 3824.6008 -63.8715 16400.1317 0.0000 38016.6405 0.0000 100968.3868 0.0000 100968.3868 100968.3868 0.0000 LINE MINIMIZER BRACKET: DX 9.1918e-07 5.00181e-05 DU -0.00821984 42.4739 DUDX -25266 7304.55 1.63394e+06 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 12717.2777 21771.7713 8301.9058 3824.6642 -63.8718 16399.9857 0.0000 38016.6449 0.0000 100968.3779 0.0000 100968.3779 100968.3779 0.0000 LINE MINIMIZER BRACKET: DX 7.12553e-07 2.06627e-07 DU -0.00893784 0.000718003 DUDX -25266 -13.2878 7304.55 LINE MINIMIZER REDUCING GRADIENT FROM 3.59361e+06 TO 3593.61 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 12650.6133 21703.8195 8341.8306 3807.8494 -63.9228 16359.2077 0.0000 38017.5973 0.0000 100816.9949 0.0000 100816.9949 100816.9949 0.0000 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 12618.9132 21649.0968 8709.2645 3812.2153 -63.9760 16347.0644 0.0000 38018.5618 0.0000 101091.1400 0.0000 101091.1400 101091.1400 0.0000 LINE MINIMIZER BRACKET: DX 0.000101367 0.000101367 DU -151.383 274.145 DUDX -3.59361e+06 639502 4.578e+06 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 12658.3299 21713.1554 8314.5930 3809.0817 -63.9151 16363.5007 0.0000 38017.4536 0.0000 100812.1993 0.0000 100812.1993 100812.1993 0.0000 LINE MINIMIZER BRACKET: DX 8.61712e-05 1.51963e-05 DU -156.179 4.79562 DUDX -3.59361e+06 -8673.59 639502 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 12657.5227 21712.2086 8316.9730 3808.9365 -63.9158 16363.0426 0.0000 38017.4679 0.0000 100812.2355 0.0000 100812.2355 100812.2355 0.0000 LINE MINIMIZER BRACKET: DX 8.61712e-05 1.51963e-06 DU -156.179 0.0362418 DUDX -3.59361e+06 -8673.59 56325.2 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 12658.2218 21713.0290 8314.9060 3809.0620 -63.9152 16363.4393 0.0000 38017.4555 0.0000 100812.1984 0.0000 100812.1984 100812.1984 0.0000 LINE MINIMIZER BRACKET: DX 2.02638e-07 1.31699e-06 DU -0.000887873 0.0371297 DUDX -8673.59 -2.96695 56325.2 LINE MINIMIZER REDUCING GRADIENT FROM 2.94286e+06 TO 2942.86 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 12602.2910 21653.3297 8301.1670 3815.3256 -63.9488 16310.6694 0.0000 38018.5324 0.0000 100637.3662 0.0000 100637.3662 100637.3662 0.0000 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 12579.6659 21606.0882 8562.2616 3834.7394 -63.9864 16281.4414 0.0000 38019.6238 0.0000 100819.8339 0.0000 100819.8339 100819.8339 0.0000 LINE MINIMIZER BRACKET: DX 0.00012251 0.00012251 DU -174.832 182.468 DUDX -2.94286e+06 163777 2.59554e+06 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 12606.3832 21658.7429 8288.7434 3814.0164 -63.9453 16314.8925 0.0000 38018.4240 0.0000 100637.2570 0.0000 100637.2570 100637.2570 0.0000 LINE MINIMIZER BRACKET: DX 0.000110259 1.2251e-05 DU -174.941 0.109223 DUDX -2.94286e+06 -147618 163777 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 12604.4121 21656.1752 8294.2295 3814.6160 -63.9469 16312.8720 0.0000 38018.4751 0.0000 100636.8330 0.0000 100636.8330 100636.8330 0.0000 LINE MINIMIZER BRACKET: DX 5.77661e-06 6.47437e-06 DU -0.424045 0.533268 DUDX -147618 449.548 163777 LINE MINIMIZER REDUCING GRADIENT FROM 5.44645e+06 TO 5446.45 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 12587.0208 21579.8226 8436.1956 3809.8530 -63.9810 16256.8824 0.0000 38019.6632 0.0000 100625.4566 0.0000 100625.4566 100625.4566 0.0000 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 12602.3562 21517.3250 8861.6089 3829.0634 -64.0165 16236.7581 0.0000 38020.8733 0.0000 101003.9684 0.0000 101003.9684 101003.9684 0.0000 LINE MINIMIZER BRACKET: DX 8.17216e-05 8.17216e-05 DU -11.3764 378.512 DUDX -5.44645e+06 3.55743e+06 5.31326e+06 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 12590.8884 21615.4879 8288.9990 3807.2097 -63.9645 16279.3882 0.0000 38019.0888 0.0000 100537.0973 0.0000 100537.0973 100537.0973 0.0000 LINE MINIMIZER BRACKET: DX 4.23996e-05 3.93221e-05 DU -99.7356 88.3592 DUDX -5.44645e+06 494999 3.55743e+06 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 12591.7894 21619.4730 8279.9771 3807.4153 -63.9627 16282.3047 0.0000 38019.0272 0.0000 100536.0238 0.0000 100536.0238 100536.0238 0.0000 LINE MINIMIZER BRACKET: DX 3.81596e-05 4.23996e-06 DU -100.809 1.07353 DUDX -5.44645e+06 6229.85 494999 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 12592.6839 21623.0774 8273.4068 3807.6994 -63.9612 16285.0112 0.0000 38018.9718 0.0000 100536.8893 0.0000 100536.8893 100536.8893 0.0000 LINE MINIMIZER BRACKET: DX 3.81596e-06 4.23996e-06 DU -0.865479 1.07353 DUDX -465018 6229.85 494999 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 12591.8752 21619.8327 8279.2519 3807.4394 -63.9626 16282.5719 0.0000 38019.0217 0.0000 100536.0302 0.0000 100536.0302 100536.0302 0.0000 LINE MINIMIZER BRACKET: DX 3.81596e-07 4.23996e-06 DU -0.00638024 1.07353 DUDX -39482.2 6229.85 494999 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 12591.8010 21619.5218 8279.8778 3807.4185 -63.9627 16282.3409 0.0000 38019.0264 0.0000 100536.0237 0.0000 100536.0237 100536.0237 0.0000 LINE MINIMIZER BRACKET: DX 3.29803e-07 5.17933e-08 DU -0.00654008 0.000159835 DUDX -39482.2 44.2101 6229.85 LINE MINIMIZER REDUCING GRADIENT FROM 2.63719e+06 TO 2637.19 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 12554.4458 21548.4923 8373.3899 3810.0247 -63.9492 16188.1423 0.0000 38020.4304 0.0000 100430.9762 0.0000 100430.9762 100430.9762 0.0000 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 12556.5504 21493.2261 8878.8717 3829.8974 -63.9376 16132.2025 0.0000 38021.8569 0.0000 100848.6674 0.0000 100848.6674 100848.6674 0.0000 LINE MINIMIZER BRACKET: DX 0.000175524 0.000175524 DU -105.047 417.691 DUDX -2.63719e+06 1.19412e+06 3.38389e+06 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 12562.5412 21570.6064 8280.1658 3806.6064 -63.9535 16215.2896 0.0000 38019.9603 0.0000 100391.2162 0.0000 100391.2162 100391.2162 0.0000 LINE MINIMIZER BRACKET: DX 0.000117062 5.84616e-05 DU -144.807 39.7601 DUDX -2.63719e+06 122403 1.19412e+06 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 12564.6851 21575.2284 8267.9811 3806.1852 -63.9544 16221.2322 0.0000 38019.8664 0.0000 100391.2240 0.0000 100391.2240 100391.2240 0.0000 LINE MINIMIZER BRACKET: DX 1.17062e-05 5.84616e-05 DU -0.00782911 39.7601 DUDX -125678 122403 1.19412e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.74658e+06 TO 3746.58 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 12548.7035 21478.4688 8437.8556 3791.5510 -63.9083 16144.9301 0.0000 38021.2452 0.0000 100358.8460 0.0000 100358.8460 100358.8460 0.0000 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 12568.0253 21399.2408 8888.6315 3801.4877 -63.8608 16107.6444 0.0000 38022.6434 0.0000 100723.8123 0.0000 100723.8123 100723.8123 0.0000 LINE MINIMIZER BRACKET: DX 0.000117118 0.000117118 DU -32.378 364.966 DUDX -3.74658e+06 2.21479e+06 3.75177e+06 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 12551.2798 21519.8703 8292.0562 3793.4139 -63.9290 16174.1046 0.0000 38020.6300 0.0000 100287.4258 0.0000 100287.4258 100287.4258 0.0000 LINE MINIMIZER BRACKET: DX 6.50574e-05 5.20607e-05 DU -103.798 71.4202 DUDX -3.74658e+06 307259 2.21479e+06 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 12552.1019 21525.2437 8280.1302 3794.1130 -63.9316 16178.2832 0.0000 38020.5533 0.0000 100286.4937 0.0000 100286.4937 100286.4937 0.0000 LINE MINIMIZER BRACKET: DX 5.85517e-05 6.50574e-06 DU -104.73 0.932033 DUDX -3.74658e+06 -23820.8 307259 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 12552.0146 21524.7046 8281.2427 3794.0376 -63.9313 16177.8601 0.0000 38020.5610 0.0000 100286.4893 0.0000 100286.4893 100286.4893 0.0000 LINE MINIMIZER BRACKET: DX 6.50574e-07 5.85517e-06 DU -0.00443804 0.936471 DUDX -23820.8 10104.2 307259 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 12552.0406 21524.8655 8280.9087 3794.0600 -63.9314 16177.9862 0.0000 38020.5587 0.0000 100286.4884 0.0000 100286.4884 100286.4884 0.0000 LINE MINIMIZER BRACKET: DX 4.56389e-07 1.94186e-07 DU -0.00538949 0.000951447 DUDX -23820.8 -3.52092 10104.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.37709e+06 TO 3377.09 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 12527.0200 21442.6649 8287.4773 3788.0824 -63.8607 16120.1207 0.0000 38021.8906 0.0000 100123.3951 0.0000 100123.3951 100123.3951 0.0000 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 12537.2727 21374.1936 8576.4840 3797.1404 -63.7900 16095.1180 0.0000 38023.2368 0.0000 100339.6555 0.0000 100339.6555 100339.6555 0.0000 LINE MINIMIZER BRACKET: DX 0.000113262 0.000113262 DU -163.093 216.26 DUDX -3.37709e+06 427579 3.21122e+06 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 12528.1052 21451.4107 8269.9826 3787.9174 -63.8688 16125.1334 0.0000 38021.7374 0.0000 100120.4177 0.0000 100120.4177 100120.4177 0.0000 LINE MINIMIZER BRACKET: DX 0.000100296 1.29658e-05 DU -166.071 2.97738 DUDX -3.37709e+06 28496.1 427579 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 12529.2609 21458.2966 8259.2025 3787.9303 -63.8751 16129.3014 0.0000 38021.6190 0.0000 100121.7356 0.0000 100121.7356 100121.7356 0.0000 LINE MINIMIZER BRACKET: DX 1.00296e-05 1.29658e-05 DU -1.31787 2.97738 DUDX -293132 28496.1 427579 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 12528.2083 21452.0945 8268.7942 3787.9131 -63.8695 16125.5388 0.0000 38021.7255 0.0000 100120.4050 0.0000 100120.4050 100120.4050 0.0000 LINE MINIMIZER BRACKET: DX 9.02665e-06 1.00296e-06 DU -1.33059 0.0127206 DUDX -293132 -3166.08 28496.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.90101e+06 TO 2901.01 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 12513.3158 21369.6873 8369.0965 3777.9847 -63.8401 16072.6959 0.0000 38023.0849 0.0000 100062.0250 0.0000 100062.0250 100062.0250 0.0000 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 12522.7965 21297.2696 8778.8390 3787.8528 -63.8106 16052.7577 0.0000 38024.4593 0.0000 100400.1642 0.0000 100400.1642 100400.1642 0.0000 LINE MINIMIZER BRACKET: DX 0.000122117 0.000122117 DU -58.38 338.139 DUDX -2.90101e+06 1.74071e+06 3.2898e+06 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 12516.3664 21401.0488 8271.7978 3778.7377 -63.8517 16089.7856 0.0000 38022.5500 0.0000 100016.4345 0.0000 100016.4345 100016.4345 0.0000 LINE MINIMIZER BRACKET: DX 7.42146e-05 4.79028e-05 DU -103.971 45.5905 DUDX -2.90101e+06 73217.2 1.74071e+06 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 12517.1653 21406.0194 8263.1007 3779.2173 -63.8534 16092.8618 0.0000 38022.4673 0.0000 100016.9784 0.0000 100016.9784 100016.9784 0.0000 LINE MINIMIZER BRACKET: DX 7.42146e-06 4.79028e-05 DU -0.543914 45.5905 DUDX -220319 73217.2 1.74071e+06 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 12516.5579 21402.2881 8269.4516 3778.8479 -63.8521 16090.5437 0.0000 38022.5294 0.0000 100016.3665 0.0000 100016.3665 100016.3665 0.0000 LINE MINIMIZER BRACKET: DX 5.56701e-06 1.85445e-06 DU -0.611941 0.0680266 DUDX -220319 195.65 73217.2 LINE MINIMIZER REDUCING GRADIENT FROM 4.01743e+06 TO 4017.43 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 12493.8632 21339.2614 8230.9878 3773.1884 -63.8357 16042.7897 0.0000 38023.8913 0.0000 99840.1462 0.0000 99840.1462 99840.1462 0.0000 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 12495.0361 21286.6695 8441.1543 3779.4023 -63.8185 16027.1239 0.0000 38025.2642 0.0000 99990.8317 0.0000 99990.8317 99990.8317 0.0000 LINE MINIMIZER BRACKET: DX 8.43141e-05 8.43141e-05 DU -176.22 150.686 DUDX -4.01743e+06 -48738.2 3.40082e+06 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 12492.8951 21333.5180 8241.8876 3773.3244 -63.8340 16039.6360 0.0000 38024.0281 0.0000 99841.4551 0.0000 99841.4551 99841.4551 0.0000 LINE MINIMIZER BRACKET: DX 8.43141e-05 8.43141e-06 DU -176.22 1.30896 DUDX -4.01743e+06 -48738.2 357318 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 12493.7350 21338.5699 8232.1504 3773.1982 -63.8355 16042.3961 0.0000 38023.9077 0.0000 99840.1219 0.0000 99840.1219 99840.1219 0.0000 LINE MINIMIZER BRACKET: DX 1.00725e-06 7.42416e-06 DU -0.024322 1.33329 DUDX -48738.2 364.883 357318 LINE MINIMIZER REDUCING GRADIENT FROM 3.206e+06 TO 3206 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 12469.1570 21255.5152 8339.8381 3766.7184 -63.8015 16015.1788 0.0000 38025.2958 0.0000 99807.9019 0.0000 99807.9019 99807.9019 0.0000 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 12465.8749 21181.1461 8726.3622 3778.6396 -63.7678 16026.3298 0.0000 38026.6971 0.0000 100141.2820 0.0000 100141.2820 100141.2820 0.0000 LINE MINIMIZER BRACKET: DX 0.000101893 0.000101893 DU -32.22 333.38 DUDX -3.206e+06 2.16025e+06 3.87788e+06 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 12477.3522 21290.9454 8235.9217 3766.3606 -63.8163 16022.9488 0.0000 38024.6888 0.0000 99754.4012 0.0000 99754.4012 99754.4012 0.0000 LINE MINIMIZER BRACKET: DX 5.74515e-05 4.4441e-05 DU -85.7206 53.5007 DUDX -3.206e+06 114427 2.16025e+06 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 12478.7000 21295.6193 8228.4238 3766.6626 -63.8183 16024.4350 0.0000 38024.6105 0.0000 99754.6331 0.0000 99754.6331 99754.6331 0.0000 LINE MINIMIZER BRACKET: DX 5.74515e-06 4.4441e-05 DU -0.231843 53.5007 DUDX -195913 114427 2.16025e+06 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 12477.8428 21292.6708 8232.9749 3766.4622 -63.8171 16023.4858 0.0000 38024.6598 0.0000 99754.2793 0.0000 99754.2793 99754.2793 0.0000 LINE MINIMIZER BRACKET: DX 3.62151e-06 2.12364e-06 DU -0.353751 0.121908 DUDX -195913 284.586 114427 LINE MINIMIZER REDUCING GRADIENT FROM 3.70074e+06 TO 3700.74 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 12437.7995 21215.5053 8223.5670 3766.5844 -63.7524 16006.1710 0.0000 38026.0589 0.0000 99611.9337 0.0000 99611.9337 99611.9337 0.0000 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 12420.5151 21149.0875 8435.0481 3777.9458 -63.6868 16026.4253 0.0000 38027.4684 0.0000 99772.8034 0.0000 99772.8034 99772.8034 0.0000 LINE MINIMIZER BRACKET: DX 8.61331e-05 8.61331e-05 DU -142.346 160.87 DUDX -3.70074e+06 326407 3.20401e+06 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 12440.7822 21222.7681 8212.6219 3765.9918 -63.7589 16006.3699 0.0000 38025.9185 0.0000 99610.6935 0.0000 99610.6935 99610.6935 0.0000 LINE MINIMIZER BRACKET: DX 7.75198e-05 8.61331e-06 DU -143.586 1.24021 DUDX -3.70074e+06 -41295 326407 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 12440.4385 21221.9535 8213.7242 3766.0520 -63.7582 16006.3296 0.0000 38025.9342 0.0000 99610.6740 0.0000 99610.6740 99610.6740 0.0000 LINE MINIMIZER BRACKET: DX 9.59847e-07 7.65346e-06 DU -0.0195033 1.25972 DUDX -41295 526.693 326407 LINE MINIMIZER REDUCING GRADIENT FROM 3.3056e+06 TO 3305.6 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 12415.1891 21135.0979 8288.9530 3773.3480 -63.6970 15998.6790 0.0000 38027.3993 0.0000 99574.9693 0.0000 99574.9693 99574.9693 0.0000 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 12412.8130 21058.9514 8583.2305 3794.9528 -63.6366 16022.8424 0.0000 38028.8768 0.0000 99838.0302 0.0000 99838.0302 99838.0302 0.0000 LINE MINIMIZER BRACKET: DX 9.50128e-05 9.50128e-05 DU -35.7046 263.061 DUDX -3.3056e+06 1.76195e+06 3.43845e+06 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 12422.8850 21169.8841 8212.6670 3767.8004 -63.7221 15998.2116 0.0000 38026.7941 0.0000 99534.5201 0.0000 99534.5201 99534.5201 0.0000 LINE MINIMIZER BRACKET: DX 5.58574e-05 3.91553e-05 DU -76.1538 40.4492 DUDX -3.3056e+06 194937 1.76195e+06 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 12424.2946 21174.9718 8206.1074 3767.2701 -63.7257 15998.5675 0.0000 38026.7078 0.0000 99534.1935 0.0000 99534.1935 99534.1935 0.0000 LINE MINIMIZER BRACKET: DX 5.02717e-05 5.58574e-06 DU -76.4804 0.32661 DUDX -3.3056e+06 -80478.4 194937 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 12423.8784 21173.4955 8207.8773 3767.4161 -63.7246 15998.4538 0.0000 38026.7328 0.0000 99534.1294 0.0000 99534.1294 99534.1294 0.0000 LINE MINIMIZER BRACKET: DX 1.6176e-06 3.96815e-06 DU -0.0641709 0.390781 DUDX -80478.4 863.184 194937 LINE MINIMIZER REDUCING GRADIENT FROM 3.1582e+06 TO 3158.2 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 12400.2519 21101.0857 8174.9403 3777.3755 -63.6552 15968.7946 0.0000 38028.2561 0.0000 99387.0489 0.0000 99387.0489 99387.0489 0.0000 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 12401.7161 21041.6000 8304.6356 3795.8815 -63.5859 15965.1216 0.0000 38029.7907 0.0000 99475.1596 0.0000 99475.1596 99475.1596 0.0000 LINE MINIMIZER BRACKET: DX 9.86215e-05 9.86215e-05 DU -147.08 88.1107 DUDX -3.1582e+06 -133557 1.80064e+06 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 12399.2613 21094.5215 8182.2079 3778.9019 -63.6482 15967.2260 0.0000 38028.4090 0.0000 99386.8793 0.0000 99386.8793 99386.8793 0.0000 LINE MINIMIZER BRACKET: DX 9.86215e-06 8.87593e-05 DU -0.169608 88.2803 DUDX -133557 97336.7 1.80064e+06 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 12399.6515 21097.2948 8178.9303 3778.2432 -63.6512 15967.8608 0.0000 38028.3441 0.0000 99386.6735 0.0000 99386.6735 99386.6735 0.0000 LINE MINIMIZER BRACKET: DX 5.6715e-06 4.19065e-06 DU -0.3754 0.205791 DUDX -133557 562.676 97336.7 LINE MINIMIZER REDUCING GRADIENT FROM 3.58908e+06 TO 3589.08 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 12406.5846 21009.8699 8196.3555 3778.8166 -63.5954 15912.9375 0.0000 38029.9297 0.0000 99270.8984 0.0000 99270.8984 99270.8984 0.0000 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 12438.7251 20935.1195 8383.9263 3791.4607 -63.5403 15887.2171 0.0000 38031.5290 0.0000 99404.4375 0.0000 99404.4375 99404.4375 0.0000 LINE MINIMIZER BRACKET: DX 8.73411e-05 8.73411e-05 DU -115.775 133.539 DUDX -3.58908e+06 422005 2.4139e+06 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 12404.4049 21019.8221 8181.9471 3777.9638 -63.6021 15917.9838 0.0000 38029.7376 0.0000 99268.2572 0.0000 99268.2572 99268.2572 0.0000 LINE MINIMIZER BRACKET: DX 7.67954e-05 1.05457e-05 DU -118.416 2.64115 DUDX -3.58908e+06 74187.8 422005 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 12403.0487 21027.1820 8173.1103 3777.4606 -63.6070 15921.9267 0.0000 38029.5977 0.0000 99268.7190 0.0000 99268.7190 99268.7190 0.0000 LINE MINIMIZER BRACKET: DX 7.67954e-06 1.05457e-05 DU -0.46176 2.64115 DUDX -196976 74187.8 422005 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 12404.0109 21021.8454 8179.3611 3777.8146 -63.6035 15919.0500 0.0000 38029.6990 0.0000 99268.1775 0.0000 99268.1775 99268.1775 0.0000 LINE MINIMIZER BRACKET: DX 5.55869e-06 2.12084e-06 DU -0.541505 0.0797453 DUDX -196976 810.166 74187.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.39804e+06 TO 3398.04 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 12407.6474 20943.7358 8157.5913 3766.9543 -63.5592 15845.2151 0.0000 38031.3129 0.0000 99088.8978 0.0000 99088.8978 99088.8978 0.0000 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 12435.9799 20878.1759 8275.8519 3765.2057 -63.5135 15802.3927 0.0000 38032.9390 0.0000 99127.0317 0.0000 99127.0317 99127.0317 0.0000 LINE MINIMIZER BRACKET: DX 9.1891e-05 9.1891e-05 DU -179.28 38.1339 DUDX -3.39804e+06 -645225 1.36543e+06 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 12413.6523 20922.3762 8181.5813 3765.5397 -63.5454 15829.2041 0.0000 38031.8065 0.0000 99080.6145 0.0000 99080.6145 99080.6145 0.0000 LINE MINIMIZER BRACKET: DX 2.79614e-05 6.39295e-05 DU -8.28323 46.4171 DUDX -645225 39829.5 1.36543e+06 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 12412.9489 20924.4584 8178.6480 3765.6449 -63.5468 15830.6836 0.0000 38031.7571 0.0000 99080.5940 0.0000 99080.5940 99080.5940 0.0000 LINE MINIMIZER BRACKET: DX 2.51653e-05 2.79614e-06 DU -8.30372 0.0204851 DUDX -645225 -25272.1 39829.5 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 12413.2188 20923.6498 8179.7716 3765.6032 -63.5463 15830.1069 0.0000 38031.7762 0.0000 99080.5803 0.0000 99080.5803 99080.5803 0.0000 LINE MINIMIZER BRACKET: DX 1.08387e-06 1.71228e-06 DU -0.0136937 0.0341788 DUDX -25272.1 47.7099 39829.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.87382e+06 TO 2873.82 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 12415.2543 20850.5495 8187.5543 3754.5146 -63.5719 15736.4752 0.0000 38033.5148 0.0000 98914.2908 0.0000 98914.2908 98914.2908 0.0000 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 12441.6088 20790.0139 8377.7938 3755.0712 -63.5942 15668.0174 0.0000 38035.2672 0.0000 99004.1782 0.0000 99004.1782 99004.1782 0.0000 LINE MINIMIZER BRACKET: DX 0.000111223 0.000111223 DU -166.29 89.8874 DUDX -2.87382e+06 -287194 1.8429e+06 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 12417.3205 20841.8773 8202.8890 3753.9419 -63.5751 15726.0964 0.0000 38033.7437 0.0000 98912.2938 0.0000 98912.2938 98912.2938 0.0000 LINE MINIMIZER BRACKET: DX 1.45807e-05 9.6642e-05 DU -1.99701 91.8844 DUDX -287194 12164 1.8429e+06 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 12417.0951 20842.7348 8201.2165 3753.9901 -63.5748 15727.1151 0.0000 38033.7208 0.0000 98912.2977 0.0000 98912.2977 98912.2977 0.0000 LINE MINIMIZER BRACKET: DX 1.45807e-06 9.6642e-05 DU -0.00392755 91.8844 DUDX -17498.6 12164 1.8429e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.33211e+06 TO 2332.11 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 12388.4689 20789.6471 8182.7504 3758.0341 -63.5782 15639.8931 0.0000 38035.5408 0.0000 98730.7564 0.0000 98730.7564 98730.7564 0.0000 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 12384.1201 20750.0837 8355.7532 3774.9033 -63.5761 15581.6869 0.0000 38037.3789 0.0000 98820.3499 0.0000 98820.3499 98820.3499 0.0000 LINE MINIMIZER BRACKET: DX 0.000138525 0.000138525 DU -181.541 89.5936 DUDX -2.33211e+06 -278809 1.48883e+06 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 12386.2434 20782.8147 8197.7672 3759.7814 -63.5782 15629.2288 0.0000 38035.8164 0.0000 98728.0737 0.0000 98728.0737 98728.0737 0.0000 LINE MINIMIZER BRACKET: DX 2.08638e-05 0.000117661 DU -2.68271 92.2763 DUDX -278809 19860.4 1.48883e+06 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 12386.4411 20783.4842 8196.0678 3759.5934 -63.5782 15630.2656 0.0000 38035.7889 0.0000 98728.0629 0.0000 98728.0629 98728.0629 0.0000 LINE MINIMIZER BRACKET: DX 1.87774e-05 2.08638e-06 DU -2.69351 0.0108087 DUDX -278809 -9516.99 19860.4 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 12386.3765 20783.2671 8196.6133 3759.6540 -63.5782 15629.9292 0.0000 38035.7978 0.0000 98728.0596 0.0000 98728.0596 98728.0596 0.0000 LINE MINIMIZER BRACKET: DX 6.75487e-07 1.41089e-06 DU -0.00323958 0.0140483 DUDX -9516.99 6.48076 19860.4 LINE MINIMIZER REDUCING GRADIENT FROM 3.32258e+06 TO 3322.58 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 12365.9374 20720.5410 8176.2421 3762.4253 -63.5527 15559.9230 0.0000 38037.7475 0.0000 98559.2637 0.0000 98559.2637 98559.2637 0.0000 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 12367.2311 20671.9995 8338.8836 3779.1822 -63.5233 15516.7327 0.0000 38039.7133 0.0000 98650.2191 0.0000 98650.2191 98650.2191 0.0000 LINE MINIMIZER BRACKET: DX 9.80397e-05 9.80397e-05 DU -168.796 90.9554 DUDX -3.32258e+06 -375911 2.1706e+06 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 12364.7604 20712.6626 8188.7629 3763.9871 -63.5487 15552.0203 0.0000 38038.0299 0.0000 98556.6743 0.0000 98556.6743 98556.6743 0.0000 LINE MINIMIZER BRACKET: DX 1.4135e-05 8.39047e-05 DU -2.58934 93.5448 DUDX -375911 8786.79 2.1706e+06 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 12364.8577 20713.4372 8187.3385 3763.8176 -63.5491 15552.7854 0.0000 38038.0017 0.0000 98556.6891 0.0000 98556.6891 98556.6891 0.0000 LINE MINIMIZER BRACKET: DX 1.4135e-06 8.39047e-05 DU -0.0147239 93.5448 DUDX -29536.2 8786.79 2.1706e+06 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 12364.7822 20712.8395 8188.4336 3763.9481 -63.5488 15552.1948 0.0000 38038.0235 0.0000 98556.6730 0.0000 98556.6730 98556.6730 0.0000 LINE MINIMIZER BRACKET: DX 1.09011e-06 3.23383e-07 DU -0.0160633 0.00133947 DUDX -29536.2 20.7203 8786.79 LINE MINIMIZER REDUCING GRADIENT FROM 2.53916e+06 TO 2539.16 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 12316.7423 20664.1433 8183.1103 3757.2051 -63.4924 15447.1642 0.0000 38040.1998 0.0000 98345.0725 0.0000 98345.0725 98345.0725 0.0000 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 12294.7413 20630.1692 8327.1225 3762.0630 -63.4303 15370.1504 0.0000 38042.3953 0.0000 98363.2113 0.0000 98363.2113 98363.2113 0.0000 LINE MINIMIZER BRACKET: DX 0.000133749 0.000133749 DU -211.6 18.1387 DUDX -2.53916e+06 -705713 926939 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 12304.2982 20648.0745 8226.6009 3757.8573 -63.4671 15411.4303 0.0000 38041.1182 0.0000 98325.9124 0.0000 98325.9124 98325.9124 0.0000 LINE MINIMIZER BRACKET: DX 5.60948e-05 7.76544e-05 DU -19.1601 37.2988 DUDX -705713 15353.9 926939 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 12305.3352 20649.5642 8221.0846 3757.7004 -63.4696 15414.7814 0.0000 38041.0262 0.0000 98326.0224 0.0000 98326.0224 98326.0224 0.0000 LINE MINIMIZER BRACKET: DX 5.60948e-06 7.76544e-05 DU -0.109968 37.2988 DUDX -54650.6 15353.9 926939 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 12304.5220 20648.3994 8225.3681 3757.8211 -63.4676 15412.1620 0.0000 38041.0980 0.0000 98325.9029 0.0000 98325.9029 98325.9029 0.0000 LINE MINIMIZER BRACKET: DX 4.3776e-06 1.23188e-06 DU -0.119446 0.00947768 DUDX -54650.6 25.3278 15353.9 LINE MINIMIZER REDUCING GRADIENT FROM 3.49411e+06 TO 3494.11 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 12288.2325 20601.0811 8202.9630 3776.2833 -63.4165 15321.2539 0.0000 38043.3824 0.0000 98169.7797 0.0000 98169.7797 98169.7797 0.0000 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 12299.2388 20569.0354 8384.0020 3810.3977 -63.3604 15256.6318 0.0000 38045.6870 0.0000 98301.6322 0.0000 98301.6322 98301.6322 0.0000 LINE MINIMIZER BRACKET: DX 9.78562e-05 9.78562e-05 DU -156.123 131.853 DUDX -3.49411e+06 -4867.51 2.55368e+06 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 12288.0823 20597.1651 8213.0801 3779.0492 -63.4111 15313.5959 0.0000 38043.6120 0.0000 98171.1734 0.0000 98171.1734 98171.1734 0.0000 LINE MINIMIZER BRACKET: DX 9.78562e-05 9.78562e-06 DU -156.123 1.3937 DUDX -3.49411e+06 -4867.51 288602 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 12288.2052 20600.6827 8203.8832 3776.5528 -63.4160 15320.4763 0.0000 38043.4054 0.0000 98169.7895 0.0000 98169.7895 98169.7895 0.0000 LINE MINIMIZER BRACKET: DX 9.78562e-05 9.78562e-07 DU -156.123 0.00976502 DUDX -3.49411e+06 -4867.51 24774.4 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 12288.2278 20601.0157 8203.1125 3776.3273 -63.4164 15321.1262 0.0000 38043.3861 0.0000 98169.7793 0.0000 98169.7793 98169.7793 0.0000 LINE MINIMIZER BRACKET: DX 1.60414e-07 8.18148e-07 DU -0.000438892 0.0102039 DUDX -4867.51 -3.80334 24774.4 LINE MINIMIZER REDUCING GRADIENT FROM 2.70084e+06 TO 2700.84 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 12284.6484 20549.1374 8137.8319 3804.6522 -63.3345 15225.3630 0.0000 38045.8051 0.0000 97984.1035 0.0000 97984.1035 97984.1035 0.0000 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 12314.0665 20513.9657 8256.8885 3846.5260 -63.2493 15157.3603 0.0000 38048.2477 0.0000 98073.8054 0.0000 98073.8054 98073.8054 0.0000 LINE MINIMIZER BRACKET: DX 0.000127877 0.000127877 DU -185.676 89.7019 DUDX -2.70084e+06 -330214 1.67284e+06 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 12287.1028 20542.3623 8145.5005 3810.4848 -63.3211 15212.5669 0.0000 38046.1945 0.0000 97980.8907 0.0000 97980.8907 97980.8907 0.0000 LINE MINIMIZER BRACKET: DX 2.0465e-05 0.000107412 DU -3.21271 92.9146 DUDX -330214 15010.1 1.67284e+06 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 12286.8192 20543.0205 8144.5216 3809.8861 -63.3225 15213.8145 0.0000 38046.1556 0.0000 97980.8950 0.0000 97980.8950 97980.8950 0.0000 LINE MINIMIZER BRACKET: DX 2.0465e-06 0.000107412 DU -0.00424065 92.9146 DUDX -19144.7 15010.1 1.67284e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.30239e+06 TO 2302.39 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 12286.1296 20464.1419 8169.7567 3819.7118 -63.2767 15079.6924 0.0000 38048.8711 0.0000 97805.0268 0.0000 97805.0268 97805.0268 0.0000 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 12321.9354 20403.4924 8392.3965 3842.8157 -63.2279 14978.2829 0.0000 38051.6125 0.0000 97927.3077 0.0000 97927.3077 97927.3077 0.0000 LINE MINIMIZER BRACKET: DX 0.000158601 0.000158601 DU -175.868 122.281 DUDX -2.30239e+06 -148995 1.65194e+06 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 12288.0377 20457.2493 8183.5403 3821.4345 -63.2720 15068.0260 0.0000 38049.1441 0.0000 97804.1600 0.0000 97804.1600 97804.1600 0.0000 LINE MINIMIZER BRACKET: DX 1.58601e-05 0.000142741 DU -0.866841 123.148 DUDX -148995 39547.7 1.65194e+06 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 12287.6069 20458.6810 8180.4829 3821.0617 -63.2730 15070.4477 0.0000 38049.0867 0.0000 97804.0940 0.0000 97804.0940 97804.0940 0.0000 LINE MINIMIZER BRACKET: DX 1.2531e-05 3.32914e-06 DU -0.932844 0.0660032 DUDX -148995 43.2415 39547.7 LINE MINIMIZER REDUCING GRADIENT FROM 3.42464e+06 TO 3424.64 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 12285.7986 20402.2896 8174.3334 3814.9360 -63.2302 14928.6263 0.0000 38051.9290 0.0000 97594.6827 0.0000 97594.6827 97594.6827 0.0000 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 12317.6415 20363.4300 8377.1673 3820.9402 -63.1840 14814.8094 0.0000 38054.7972 0.0000 97685.6015 0.0000 97685.6015 97685.6015 0.0000 LINE MINIMIZER BRACKET: DX 0.000105875 0.000105875 DU -209.411 90.9188 DUDX -3.42464e+06 -530817 2.13577e+06 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 12289.2387 20393.5078 8197.8336 3815.1482 -63.2217 14904.6475 0.0000 38052.4749 0.0000 97589.6289 0.0000 97589.6289 97589.6289 0.0000 LINE MINIMIZER BRACKET: DX 2.02225e-05 8.56528e-05 DU -5.05374 95.9726 DUDX -530817 28323.9 2.13577e+06 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 12288.8392 20394.3573 8195.1275 3815.1066 -63.2225 14906.9991 0.0000 38052.4203 0.0000 97589.6274 0.0000 97589.6274 97589.6274 0.0000 LINE MINIMIZER BRACKET: DX 1.82002e-05 2.02225e-06 DU -5.05524 0.00150224 DUDX -530817 -26814.3 28323.9 LINE MINIMIZER REDUCING GRADIENT FROM 3.16306e+06 TO 3163.06 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 12294.1757 20324.4743 8209.5324 3816.2133 -63.1774 14785.6876 0.0000 38055.4186 0.0000 97422.3245 0.0000 97422.3245 97422.3245 0.0000 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 12330.4698 20273.2719 8444.8674 3830.8428 -63.1276 14693.4076 0.0000 38058.4484 0.0000 97568.1803 0.0000 97568.1803 97568.1803 0.0000 LINE MINIMIZER BRACKET: DX 0.000116483 0.000116483 DU -167.303 145.856 DUDX -3.16306e+06 40691.1 2.2719e+06 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 12292.2691 20330.6458 8196.6773 3815.4125 -63.1821 14796.5419 0.0000 38055.1173 0.0000 97423.4818 0.0000 97423.4818 97423.4818 0.0000 LINE MINIMIZER BRACKET: DX 1.16483e-05 0.000116483 DU -1.15733 145.856 DUDX -240556 40691.1 2.2719e+06 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 12293.8795 20325.3594 8207.5194 3816.0881 -63.1781 14787.2465 0.0000 38055.3748 0.0000 97422.2898 0.0000 97422.2898 97422.2898 0.0000 LINE MINIMIZER BRACKET: DX 9.95605e-06 1.69222e-06 DU -1.19201 0.0346805 DUDX -240556 274.151 40691.1 LINE MINIMIZER REDUCING GRADIENT FROM 4.18351e+06 TO 4183.51 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 12288.7235 20262.9920 8166.9037 3810.8313 -63.1070 14665.7504 0.0000 38058.5324 0.0000 97190.6263 0.0000 97190.6263 97190.6263 0.0000 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 12313.0263 20219.7479 8276.1619 3815.6678 -63.0338 14571.2356 0.0000 38061.7235 0.0000 97194.5292 0.0000 97194.5292 97194.5292 0.0000 LINE MINIMIZER BRACKET: DX 8.81961e-05 8.81961e-05 DU -231.664 3.90294 DUDX -4.18351e+06 -1.2207e+06 1.21677e+06 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 12296.6954 20239.6864 8203.5904 3811.9766 -63.0720 14616.7126 0.0000 38060.0680 0.0000 97165.6574 0.0000 97165.6574 97165.6574 0.0000 LINE MINIMIZER BRACKET: DX 4.25553e-05 4.56408e-05 DU -24.9688 28.8718 DUDX -1.2207e+06 25517.2 1.21677e+06 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 12295.5859 20241.8140 8198.4715 3811.7598 -63.0755 14621.3307 0.0000 38059.9141 0.0000 97165.8005 0.0000 97165.8005 97165.8005 0.0000 LINE MINIMIZER BRACKET: DX 4.25553e-06 4.56408e-05 DU -0.143036 28.8718 DUDX -92964.4 25517.2 1.21677e+06 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 12296.4501 20240.1417 8202.4603 3811.9279 -63.0727 14617.7037 0.0000 38060.0346 0.0000 97165.6455 0.0000 97165.6455 97165.6455 0.0000 LINE MINIMIZER BRACKET: DX 3.33729e-06 9.1824e-07 DU -0.154926 0.01189 DUDX -92964.4 68.3949 25517.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.23389e+06 TO 3233.89 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 12284.6972 20185.1962 8147.5243 3825.6975 -63.0232 14485.7612 0.0000 38063.4778 0.0000 96929.3309 0.0000 96929.3309 96929.3309 0.0000 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 12301.8316 20150.7967 8224.7828 3850.0224 -62.9693 14381.0239 0.0000 38066.9547 0.0000 96912.4429 0.0000 96912.4429 96912.4429 0.0000 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 12349.3709 20137.4248 8415.7449 3884.0145 -62.9107 14305.0717 0.0000 38070.4653 0.0000 97099.1815 0.0000 97099.1815 97099.1815 0.0000 LINE MINIMIZER BRACKET: DX 0.000116252 0.000116252 DU -16.888 186.739 DUDX -1.06685e+06 751803 2.4441e+06 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 12291.0503 20162.6806 8177.5104 3838.6023 -62.9924 14421.5132 0.0000 38065.4937 0.0000 96893.8581 0.0000 96893.8581 96893.8581 0.0000 LINE MINIMIZER BRACKET: DX 6.75387e-05 4.87131e-05 DU -35.4728 18.5848 DUDX -1.06685e+06 7322.21 751803 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 12289.9693 20164.6177 8172.6061 3837.1563 -62.9956 14427.5177 0.0000 38065.2916 0.0000 96894.1632 0.0000 96894.1632 96894.1632 0.0000 LINE MINIMIZER BRACKET: DX 6.75387e-06 4.87131e-05 DU -0.305088 18.5848 DUDX -97729.7 7322.21 751803 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 12290.9377 20162.8712 8177.0015 3838.4562 -62.9928 14422.1094 0.0000 38065.4735 0.0000 96893.8567 0.0000 96893.8567 96893.8567 0.0000 LINE MINIMIZER BRACKET: DX 6.07848e-06 6.75387e-07 DU -0.306455 0.00136656 DUDX -97729.7 -3163.33 7322.21 LINE MINIMIZER REDUCING GRADIENT FROM 3.71121e+06 TO 3711.21 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 12267.3735 20126.1923 8140.0335 3840.6188 -62.9267 14284.5839 0.0000 38069.2014 0.0000 96665.0767 0.0000 96665.0767 96665.0767 0.0000 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 12266.7960 20108.5452 8258.2243 3852.8461 -62.8558 14180.3505 0.0000 38072.9699 0.0000 96676.8761 0.0000 96676.8761 96676.8761 0.0000 LINE MINIMIZER BRACKET: DX 0.000103275 0.000103275 DU -228.78 11.7994 DUDX -3.71121e+06 -932040 1.06135e+06 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 12264.1847 20115.8754 8178.1171 3844.9294 -62.8957 14233.8924 0.0000 38070.8748 0.0000 96644.9781 0.0000 96644.9781 96644.9781 0.0000 LINE MINIMIZER BRACKET: DX 4.59988e-05 5.72762e-05 DU -20.0986 31.898 DUDX -932040 31331.7 1.06135e+06 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 12264.2949 20116.7328 8173.1319 3844.4128 -62.8989 14238.6585 0.0000 38070.7071 0.0000 96645.0390 0.0000 96645.0390 96645.0390 0.0000 LINE MINIMIZER BRACKET: DX 4.59988e-06 5.72762e-05 DU -0.0609288 31.898 DUDX -58062.3 31331.7 1.06135e+06 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 12264.2181 20116.1722 8176.3380 3844.7457 -62.8968 14235.5595 0.0000 38070.8159 0.0000 96644.9527 0.0000 96644.9527 96644.9527 0.0000 LINE MINIMIZER BRACKET: DX 2.98334e-06 1.61654e-06 DU -0.0863523 0.0254235 DUDX -58062.3 71.6406 31331.7 LINE MINIMIZER REDUCING GRADIENT FROM 4.08653e+06 TO 4086.53 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 12258.0548 20059.9583 8106.7171 3832.6622 -62.8238 14113.0034 0.0000 38074.8358 0.0000 96382.4079 0.0000 96382.4079 96382.4079 0.0000 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 12281.7208 20023.4474 8166.3344 3830.7703 -62.7470 14028.6940 0.0000 38078.8933 0.0000 96347.1131 0.0000 96347.1131 96347.1131 0.0000 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 12336.7083 20007.2237 8351.7843 3839.2496 -62.6662 13988.8338 0.0000 38082.9891 0.0000 96544.1226 0.0000 96544.1226 96544.1226 0.0000 LINE MINIMIZER BRACKET: DX 9.53725e-05 9.53725e-05 DU -35.2948 197.009 DUDX -1.57506e+06 842686 3.29544e+06 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 12270.0355 20033.8645 8130.9966 3830.2563 -62.7741 14053.3456 0.0000 38077.4793 0.0000 96333.2035 0.0000 96333.2035 96333.2035 0.0000 LINE MINIMIZER BRACKET: DX 6.22377e-05 3.31348e-05 DU -49.2044 13.9096 DUDX -1.57506e+06 -2410.04 842686 LINE MINIMIZER REDUCING GRADIENT FROM 3.99725e+06 TO 3997.25 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 12261.9902 19985.5922 8129.6010 3831.2656 -62.7143 13948.5838 0.0000 38081.1213 0.0000 96175.4398 0.0000 96175.4398 96175.4398 0.0000 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 12279.8051 19951.4910 8318.9605 3843.7299 -62.6514 13895.6483 0.0000 38084.7916 0.0000 96311.7750 0.0000 96311.7750 96311.7750 0.0000 LINE MINIMIZER BRACKET: DX 8.39257e-05 8.39257e-05 DU -157.764 136.335 DUDX -3.99725e+06 -34659.4 3.20951e+06 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 12262.5955 19981.5210 8141.0203 3832.0303 -62.7082 13940.6580 0.0000 38081.4871 0.0000 96176.6041 0.0000 96176.6041 96176.6041 0.0000 LINE MINIMIZER BRACKET: DX 8.39257e-05 8.39257e-06 DU -157.764 1.16431 DUDX -3.99725e+06 -34659.4 311258 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 12262.0391 19985.1787 8130.6583 3831.3370 -62.7137 13947.7682 0.0000 38081.1579 0.0000 96175.4253 0.0000 96175.4253 96175.4253 0.0000 LINE MINIMIZER BRACKET: DX 8.39257e-07 7.55331e-06 DU -0.0144455 1.17876 DUDX -34659.4 162.047 311258 LINE MINIMIZER REDUCING GRADIENT FROM 4.31021e+06 TO 4310.21 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 12253.1880 19933.8789 8119.8014 3830.2804 -62.6672 13879.3363 0.0000 38084.5421 0.0000 96038.3599 0.0000 96038.3599 96038.3599 0.0000 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 12266.4609 19894.7288 8261.6382 3840.0555 -62.6181 13894.5773 0.0000 38087.9492 0.0000 96182.7918 0.0000 96182.7918 96182.7918 0.0000 LINE MINIMIZER BRACKET: DX 6.90028e-05 6.90028e-05 DU -137.065 144.432 DUDX -4.31021e+06 20457.3 4.2713e+06 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 12253.0763 19938.4778 8113.3460 3829.8698 -62.6720 13883.3055 0.0000 38084.2028 0.0000 96039.6063 0.0000 96039.6063 96039.6063 0.0000 LINE MINIMIZER BRACKET: DX 6.90028e-06 6.90028e-05 DU -1.24637 144.432 DUDX -381484 20457.3 4.2713e+06 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 12253.1669 19934.3333 8119.0862 3830.2344 -62.6677 13879.6984 0.0000 38084.5082 0.0000 96038.3597 0.0000 96038.3597 96038.3597 0.0000 LINE MINIMIZER BRACKET: DX 6.21026e-06 6.90028e-07 DU -1.24657 0.000204352 DUDX -381484 -19812.1 20457.3 LINE MINIMIZER REDUCING GRADIENT FROM 4.08867e+06 TO 4088.67 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 12243.6260 19879.3322 8108.1223 3827.6471 -62.6255 13881.7247 0.0000 38087.6546 0.0000 95965.4813 0.0000 95965.4813 95965.4813 0.0000 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 12253.6971 19836.4818 8198.9976 3831.0791 -62.5802 14068.7651 0.0000 38090.8198 0.0000 96217.2603 0.0000 96217.2603 96217.2603 0.0000 LINE MINIMIZER BRACKET: DX 6.55947e-05 6.55947e-05 DU -72.8784 251.779 DUDX -4.08867e+06 1.02645e+06 7.24711e+06 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 12244.1218 19891.4565 8100.5386 3827.6805 -62.6360 13869.9747 0.0000 38086.8974 0.0000 95958.0335 0.0000 95958.0335 95958.0335 0.0000 LINE MINIMIZER BRACKET: DX 4.9845e-05 1.57497e-05 DU -80.3262 7.4478 DUDX -4.08867e+06 -64970 1.02645e+06 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 12244.0213 19890.2129 8101.0214 3827.6611 -62.6349 13870.7590 0.0000 38086.9732 0.0000 95958.0139 0.0000 95958.0139 95958.0139 0.0000 LINE MINIMIZER BRACKET: DX 1.57497e-06 1.41747e-05 DU -0.0196003 7.4674 DUDX -64970 40096 1.02645e+06 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 12244.0583 19890.6866 8100.8298 3827.6681 -62.6353 13870.4501 0.0000 38086.9443 0.0000 95958.0019 0.0000 95958.0019 95958.0019 0.0000 LINE MINIMIZER BRACKET: DX 9.74009e-07 6.0096e-07 DU -0.0316402 0.0120398 DUDX -64970 -92.6665 40096 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 5.17286e+06 TO 5172.86 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 12209.5301 19877.9900 8083.4424 3822.7181 -62.6375 13735.0361 0.0000 38087.0269 0.0000 95753.1061 0.0000 95753.1061 95753.1061 0.0000 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 12185.2741 19866.9961 8135.8078 3821.5625 -62.6390 13686.8951 0.0000 38087.1110 0.0000 95721.0075 0.0000 95721.0075 95721.0075 0.0000 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 12170.5996 19857.7686 8256.5394 3824.2645 -62.6400 13662.4341 0.0000 38087.1966 0.0000 95796.1628 0.0000 95796.1628 95796.1628 0.0000 LINE MINIMIZER BRACKET: DX 6.83758e-05 6.83758e-05 DU -32.0986 75.1553 DUDX -1.44652e+06 383264 1.77617e+06 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 12189.8644 19869.3159 8117.9842 3821.4860 -62.6387 13694.7078 0.0000 38087.0920 0.0000 95717.8114 0.0000 95717.8114 95717.8114 0.0000 LINE MINIMIZER BRACKET: DX 5.30095e-05 1.53663e-05 DU -35.2947 3.1961 DUDX -1.44652e+06 29128.3 383264 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 12191.5618 19870.1366 8112.6449 3821.5050 -62.6386 13697.6987 0.0000 38087.0853 0.0000 95717.9937 0.0000 95717.9937 95717.9937 0.0000 LINE MINIMIZER BRACKET: DX 5.30095e-06 1.53663e-05 DU -0.182259 3.1961 DUDX -98437.9 29128.3 383264 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 12190.2484 19869.5032 8116.7230 3821.4883 -62.6387 13695.3790 0.0000 38087.0904 0.0000 95717.7936 0.0000 95717.7936 95717.7936 0.0000 LINE MINIMIZER BRACKET: DX 4.08534e-06 1.21561e-06 DU -0.200112 0.0178538 DUDX -98437.9 144.045 29128.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.78251e+06 TO 2782.51 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 12140.7723 19846.4539 8126.6902 3824.6256 -62.6554 13638.4118 0.0000 38087.3228 0.0000 95601.6212 0.0000 95601.6212 95601.6212 0.0000 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 12109.2533 19824.3596 8373.8461 3838.6234 -62.6710 13600.0893 0.0000 38087.5638 0.0000 95771.0644 0.0000 95771.0644 95771.0644 0.0000 LINE MINIMIZER BRACKET: DX 0.00010634 0.00010634 DU -116.172 169.443 DUDX -2.78251e+06 460179 2.50854e+06 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 12146.9585 19849.8525 8107.3422 3823.3420 -62.6530 13645.5124 0.0000 38087.2878 0.0000 95597.6424 0.0000 95597.6424 95597.6424 0.0000 LINE MINIMIZER BRACKET: DX 9.05811e-05 1.57587e-05 DU -120.151 3.97882 DUDX -2.78251e+06 40080.8 460179 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 12150.6935 19851.8119 8098.7974 3822.7216 -62.6516 13649.7819 0.0000 38087.2678 0.0000 95598.4225 0.0000 95598.4225 95598.4225 0.0000 LINE MINIMIZER BRACKET: DX 9.05811e-06 1.57587e-05 DU -0.780138 3.97882 DUDX -213753 40080.8 460179 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 12147.5428 19850.1634 8105.8566 3823.2376 -62.6528 13646.1810 0.0000 38087.2846 0.0000 95597.6132 0.0000 95597.6132 95597.6132 0.0000 LINE MINIMIZER BRACKET: DX 7.61977e-06 1.43834e-06 DU -0.809242 0.0291041 DUDX -213753 354.403 40080.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.21415e+06 TO 3214.15 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 12096.9528 19804.1603 8094.3950 3826.7540 -62.6704 13589.6238 0.0000 38087.6229 0.0000 95436.8384 0.0000 95436.8384 95436.8384 0.0000 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 12067.6628 19765.3376 8225.0975 3838.0511 -62.6868 13549.0428 0.0000 38087.9656 0.0000 95470.4704 0.0000 95470.4704 95470.4704 0.0000 LINE MINIMIZER BRACKET: DX 8.94026e-05 8.94026e-05 DU -160.775 33.632 DUDX -3.21415e+06 -551252 1.18771e+06 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 12086.0683 19791.7974 8121.8817 3829.4802 -62.6754 13575.9976 0.0000 38087.7242 0.0000 95430.2739 0.0000 95430.2739 95430.2739 0.0000 LINE MINIMIZER BRACKET: DX 2.65696e-05 6.2833e-05 DU -6.56453 40.1965 DUDX -551252 43103.3 1.18771e+06 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 12087.0729 19793.0037 8118.6382 3829.1804 -62.6749 13577.2989 0.0000 38087.7141 0.0000 95430.2333 0.0000 95430.2333 95430.2333 0.0000 LINE MINIMIZER BRACKET: DX 2.39127e-05 2.65696e-06 DU -6.6051 0.0405693 DUDX -551252 -12654.1 43103.3 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 12086.8436 19792.7298 8119.3640 3829.2478 -62.6750 13577.0029 0.0000 38087.7164 0.0000 95430.2296 0.0000 95430.2296 95430.2296 0.0000 LINE MINIMIZER BRACKET: DX 6.02036e-07 2.05493e-06 DU -0.00379882 0.0443682 DUDX -12654.1 45.8445 43103.3 LINE MINIMIZER REDUCING GRADIENT FROM 4.13977e+06 TO 4139.77 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 12046.8662 19733.3930 8081.7981 3814.2288 -62.6881 13523.9826 0.0000 38088.1860 0.0000 95225.7666 0.0000 95225.7666 95225.7666 0.0000 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 12029.9068 19683.2850 8168.2561 3806.8212 -62.6998 13492.7563 0.0000 38088.6652 0.0000 95206.9908 0.0000 95206.9908 95206.9908 0.0000 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 12033.8985 19643.1423 8348.6107 3805.6157 -62.7104 13483.2126 0.0000 38089.1537 0.0000 95340.9231 0.0000 95340.9231 95340.9231 0.0000 LINE MINIMIZER BRACKET: DX 7.33395e-05 7.33395e-05 DU -18.7757 133.932 DUDX -1.46716e+06 875576 2.68856e+06 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 12033.8637 19701.5390 8121.6803 3808.8478 -62.6954 13502.2773 0.0000 38088.4786 0.0000 95193.9913 0.0000 95193.9913 95193.9913 0.0000 LINE MINIMIZER BRACKET: DX 4.49659e-05 2.83735e-05 DU -31.7753 12.9995 DUDX -1.46716e+06 26941.9 875576 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 12034.7872 19704.5649 8115.7371 3809.2620 -62.6947 13504.0826 0.0000 38088.4493 0.0000 95194.1884 0.0000 95194.1884 95194.1884 0.0000 LINE MINIMIZER BRACKET: DX 4.49659e-06 2.83735e-05 DU -0.197096 12.9995 DUDX -114896 26941.9 875576 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 12034.0331 19702.1122 8120.5174 3808.9246 -62.6953 13502.6147 0.0000 38088.4730 0.0000 95193.9797 0.0000 95193.9797 95193.9797 0.0000 LINE MINIMIZER BRACKET: DX 3.64073e-06 8.55868e-07 DU -0.208709 0.0116129 DUDX -114896 90.9571 26941.9 LINE MINIMIZER REDUCING GRADIENT FROM 4.18573e+06 TO 4185.73 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 12010.4098 19642.1902 8072.6578 3794.3709 -62.7266 13450.0583 0.0000 38089.1469 0.0000 94996.1074 0.0000 94996.1074 94996.1074 0.0000 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 12010.1054 19595.1368 8194.1185 3787.2325 -62.7565 13424.9463 0.0000 38089.8346 0.0000 95038.6176 0.0000 95038.6176 95038.6176 0.0000 LINE MINIMIZER BRACKET: DX 8.18692e-05 8.18692e-05 DU -197.872 42.5102 DUDX -4.18573e+06 -783325 1.65218e+06 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 12007.9336 19626.5960 8095.0978 3791.5749 -62.7357 13439.6010 0.0000 38089.3523 0.0000 94987.4199 0.0000 94987.4199 94987.4199 0.0000 LINE MINIMIZER BRACKET: DX 2.46168e-05 5.72524e-05 DU -8.6875 51.1977 DUDX -783325 60415.6 1.65218e+06 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 12008.0875 19628.1014 8092.2213 3791.8268 -62.7348 13440.5350 0.0000 38089.3317 0.0000 94987.3688 0.0000 94987.3688 94987.3688 0.0000 LINE MINIMIZER BRACKET: DX 2.21551e-05 2.46168e-06 DU -8.73852 0.0510212 DUDX -783325 -19192.4 60415.6 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 12008.0486 19627.7384 8092.9007 3791.7657 -62.7350 13440.3082 0.0000 38089.3367 0.0000 94987.3633 0.0000 94987.3633 94987.3633 0.0000 LINE MINIMIZER BRACKET: DX 5.91773e-07 1.86991e-06 DU -0.00555324 0.0565745 DUDX -19192.4 43.1647 60415.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.55376e+06 TO 2553.76 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 11940.6220 19584.6560 8109.2763 3775.1640 -62.7910 13349.8590 0.0000 38090.3579 0.0000 94787.1442 0.0000 94787.1442 94787.1442 0.0000 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 11904.7810 19561.4113 8399.3731 3775.6937 -62.8450 13294.1546 0.0000 38091.3964 0.0000 94963.9651 0.0000 94963.9651 94963.9651 0.0000 LINE MINIMIZER BRACKET: DX 0.000153979 0.000153979 DU -200.219 176.821 DUDX -2.55376e+06 -42342.7 2.29351e+06 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 11935.5941 19581.4377 8126.4897 3774.4653 -62.7965 13342.7329 0.0000 38090.4610 0.0000 94788.3842 0.0000 94788.3842 94788.3842 0.0000 LINE MINIMIZER BRACKET: DX 0.000153979 1.53979e-05 DU -200.219 1.23999 DUDX -2.55376e+06 -42342.7 202975 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 11939.7332 19584.0874 8112.0461 3775.0313 -62.7920 13348.6065 0.0000 38090.3757 0.0000 94787.0883 0.0000 94787.0883 94787.0883 0.0000 LINE MINIMIZER BRACKET: DX 2.65311e-06 1.27448e-05 DU -0.0559706 1.29596 DUDX -42342.7 102.424 202975 LINE MINIMIZER REDUCING GRADIENT FROM 3.49606e+06 TO 3496.06 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 11895.3923 19526.3373 8093.2163 3767.8483 -62.8228 13300.3682 0.0000 38091.4515 0.0000 94611.7912 0.0000 94611.7912 94611.7912 0.0000 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 11882.3333 19483.9185 8291.1024 3774.1282 -62.8523 13279.3053 0.0000 38092.5456 0.0000 94740.4811 0.0000 94740.4811 94740.4811 0.0000 LINE MINIMIZER BRACKET: DX 0.000102599 0.000102599 DU -175.297 128.69 DUDX -3.49606e+06 23264.7 2.25562e+06 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 11898.4435 19531.4661 8082.8845 3767.8552 -62.8198 13303.9512 0.0000 38091.3432 0.0000 94613.1241 0.0000 94613.1241 94613.1241 0.0000 LINE MINIMIZER BRACKET: DX 1.02599e-05 0.000102599 DU -1.33286 128.69 DUDX -286271 23264.7 2.25562e+06 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 11895.6834 19526.8434 8092.0807 3767.8427 -62.8225 13300.7143 0.0000 38091.4407 0.0000 94611.7828 0.0000 94611.7828 94611.7828 0.0000 LINE MINIMIZER BRACKET: DX 9.23388e-06 1.02599e-06 DU -1.34126 0.00840281 DUDX -286271 -6820.45 23264.7 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 11895.6170 19526.7283 8092.3368 3767.8438 -62.8225 13300.6354 0.0000 38091.4432 0.0000 94611.7820 0.0000 94611.7820 94611.7820 0.0000 LINE MINIMIZER BRACKET: DX 2.33094e-07 7.92892e-07 DU -0.000737345 0.00914015 DUDX -6820.45 31.6485 23264.7 LINE MINIMIZER REDUCING GRADIENT FROM 3.95885e+06 TO 3958.85 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 11850.0930 19481.4814 8037.9937 3756.1134 -62.8354 13270.8621 0.0000 38092.5393 0.0000 94426.2475 0.0000 94426.2475 94426.2475 0.0000 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 11831.6311 19452.0206 8149.7878 3757.4547 -62.8476 13264.4264 0.0000 38093.6486 0.0000 94486.1216 0.0000 94486.1216 94486.1216 0.0000 LINE MINIMIZER BRACKET: DX 8.38934e-05 8.38934e-05 DU -185.535 59.874 DUDX -3.95885e+06 -613224 1.93653e+06 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 11843.4760 19473.2570 8051.3693 3755.3583 -62.8383 13267.2985 0.0000 38092.7944 0.0000 94420.7152 0.0000 94420.7152 94420.7152 0.0000 LINE MINIMIZER BRACKET: DX 1.93853e-05 6.45081e-05 DU -5.5323 65.4063 DUDX -613224 35203.5 1.93653e+06 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 11844.0732 19474.0413 8049.6601 3755.4035 -62.8380 13267.5990 0.0000 38092.7689 0.0000 94420.7080 0.0000 94420.7080 94420.7080 0.0000 LINE MINIMIZER BRACKET: DX 1.74468e-05 1.93853e-06 DU -5.53958 0.00728712 DUDX -613224 -27720.9 35203.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.58579e+06 TO 2585.79 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 11779.4235 19427.7547 8035.4562 3749.6162 -62.8736 13234.0719 0.0000 38093.9194 0.0000 94257.3684 0.0000 94257.3684 94257.3684 0.0000 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 11736.2619 19393.9870 8197.4429 3755.7318 -62.9069 13231.7716 0.0000 38095.0862 0.0000 94347.3744 0.0000 94347.3744 94347.3744 0.0000 LINE MINIMIZER BRACKET: DX 0.000121105 0.000121105 DU -163.34 90.006 DUDX -2.58579e+06 -181110 1.54737e+06 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 11774.1302 19423.7813 8045.1380 3749.7782 -62.8770 13232.4572 0.0000 38094.0355 0.0000 94256.4434 0.0000 94256.4434 94256.4434 0.0000 LINE MINIMIZER BRACKET: DX 1.21105e-05 0.000108995 DU -0.925014 90.9311 DUDX -181110 26925.9 1.54737e+06 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 11774.8079 19424.2920 8043.7776 3749.7504 -62.8766 13232.6501 0.0000 38094.0203 0.0000 94256.4218 0.0000 94256.4218 94256.4218 0.0000 LINE MINIMIZER BRACKET: DX 1.05323e-05 1.57825e-06 DU -0.946528 0.0215143 DUDX -181110 295.693 26925.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.44839e+06 TO 2448.39 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 11714.4817 19366.2485 8018.4738 3738.1500 -62.9348 13213.0473 0.0000 38095.1945 0.0000 94082.6609 0.0000 94082.6609 94082.6609 0.0000 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 11675.4765 19323.1143 8131.8138 3737.0631 -62.9925 13218.7860 0.0000 38096.3823 0.0000 94119.6435 0.0000 94119.6435 94119.6435 0.0000 LINE MINIMIZER BRACKET: DX 0.000114077 0.000114077 DU -173.761 36.9826 DUDX -2.44839e+06 -580561 1.20256e+06 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 11699.6533 19350.7481 8040.4052 3736.7562 -62.9534 13212.0619 0.0000 38095.5740 0.0000 94072.2453 0.0000 94072.2453 94072.2453 0.0000 LINE MINIMIZER BRACKET: DX 3.66004e-05 7.74763e-05 DU -10.4156 47.3982 DUDX -580561 8845.4 1.20256e+06 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 11701.0377 19352.2284 8037.5778 3736.8489 -62.9515 13212.0423 0.0000 38095.5361 0.0000 94072.3195 0.0000 94072.3195 94072.3195 0.0000 LINE MINIMIZER BRACKET: DX 3.66004e-06 7.74763e-05 DU -0.0741716 47.3982 DUDX -49377.2 8845.4 1.20256e+06 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 11699.8622 19350.9720 8039.9667 3736.7697 -62.9531 13212.0572 0.0000 38095.5683 0.0000 94072.2429 0.0000 94072.2429 94072.2429 0.0000 LINE MINIMIZER BRACKET: DX 3.10398e-06 5.56059e-07 DU -0.0765924 0.00242084 DUDX -49377.2 10.6622 8845.4 LINE MINIMIZER REDUCING GRADIENT FROM 2.88341e+06 TO 2883.41 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 11655.4096 19290.1190 8009.1773 3723.7693 -63.0067 13216.8172 0.0000 38096.7387 0.0000 93929.0245 0.0000 93929.0245 93929.0245 0.0000 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 11628.7761 19243.1468 8131.0879 3723.0139 -63.0607 13240.2024 0.0000 38097.9248 0.0000 94001.0911 0.0000 94001.0911 94001.0911 0.0000 LINE MINIMIZER BRACKET: DX 8.97321e-05 8.97321e-05 DU -143.218 72.0667 DUDX -2.88341e+06 -361775 1.91728e+06 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 11650.0708 19281.9059 8018.6694 3722.8589 -63.0150 13219.1817 0.0000 38096.9220 0.0000 93926.5936 0.0000 93926.5936 93926.5936 0.0000 LINE MINIMIZER BRACKET: DX 1.39336e-05 7.57984e-05 DU -2.43087 74.4976 DUDX -361775 11747.4 1.91728e+06 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 11650.5853 19282.7121 8017.5547 3722.9366 -63.0142 13218.9250 0.0000 38096.9035 0.0000 93926.6029 0.0000 93926.6029 93926.6029 0.0000 LINE MINIMIZER BRACKET: DX 1.39336e-06 7.57984e-05 DU -0.00932742 74.4976 DUDX -25304.9 11747.4 1.91728e+06 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 11650.2342 19282.1623 8018.3104 3722.8833 -63.0148 13219.0994 0.0000 38096.9160 0.0000 93926.5909 0.0000 93926.5909 93926.5909 0.0000 LINE MINIMIZER BRACKET: DX 9.49574e-07 4.43791e-07 DU -0.0119974 0.00266997 DUDX -25304.9 -46.4629 11747.4 LINE MINIMIZER REDUCING GRADIENT FROM 2.00779e+06 TO 2007.79 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 11619.2886 19224.2740 7970.7602 3715.9980 -63.0549 13214.2416 0.0000 38098.0784 0.0000 93779.5859 0.0000 93779.5859 93779.5859 0.0000 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 11608.6814 19178.8053 8039.8150 3717.0591 -63.0944 13227.6758 0.0000 38099.2562 0.0000 93808.1983 0.0000 93808.1983 93808.1983 0.0000 LINE MINIMIZER BRACKET: DX 0.000118066 0.000118066 DU -147.005 28.6124 DUDX -2.00779e+06 -500093 969875 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 11613.4069 19207.5730 7981.2225 3715.4761 -63.0683 13216.6605 0.0000 38098.4735 0.0000 93769.7442 0.0000 93769.7442 93769.7442 0.0000 LINE MINIMIZER BRACKET: DX 3.97639e-05 7.83025e-05 DU -9.84169 38.4541 DUDX -500093 4355.74 969875 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 11613.8905 19209.1798 7979.5777 3715.4877 -63.0670 13216.3241 0.0000 38098.4339 0.0000 93769.8266 0.0000 93769.8266 93769.8266 0.0000 LINE MINIMIZER BRACKET: DX 3.97639e-06 7.83025e-05 DU -0.0824031 38.4541 DUDX -45828.6 4355.74 969875 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 11613.4542 19207.7331 7981.0521 3715.4769 -63.0682 13216.6259 0.0000 38098.4695 0.0000 93769.7435 0.0000 93769.7435 93769.7435 0.0000 LINE MINIMIZER BRACKET: DX 3.57875e-06 3.97639e-07 DU -0.0831242 0.000721034 DUDX -45828.6 -658.905 4355.74 LINE MINIMIZER REDUCING GRADIENT FROM 1.92425e+06 TO 1924.25 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 11586.3785 19146.5989 7988.4481 3699.1390 -63.0999 13191.8405 0.0000 38099.6747 0.0000 93648.9798 0.0000 93648.9798 93648.9798 0.0000 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 11579.4022 19097.1493 8125.4660 3689.9996 -63.1309 13185.6421 0.0000 38100.8952 0.0000 93715.4236 0.0000 93715.4236 93715.4236 0.0000 LINE MINIMIZER BRACKET: DX 0.000116323 0.000116323 DU -120.764 66.4438 DUDX -1.92425e+06 -200984 1.30478e+06 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 11584.3172 19139.4991 7999.4616 3697.5520 -63.1040 13189.9645 0.0000 38099.8328 0.0000 93647.5232 0.0000 93647.5232 93647.5232 0.0000 LINE MINIMIZER BRACKET: DX 1.51382e-05 0.000101185 DU -1.4566 67.9004 DUDX -200984 7857.43 1.30478e+06 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 11584.5080 19140.2002 7998.2622 3697.7052 -63.1036 13190.1379 0.0000 38099.8170 0.0000 93647.5269 0.0000 93647.5269 93647.5269 0.0000 LINE MINIMIZER BRACKET: DX 1.51382e-06 0.000101185 DU -0.00373107 67.9004 DUDX -12842.4 7857.43 1.30478e+06 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 11584.3894 19139.7657 7999.0025 3697.6102 -63.1039 13190.0301 0.0000 38099.8267 0.0000 93647.5209 0.0000 93647.5209 93647.5209 0.0000 LINE MINIMIZER BRACKET: DX 9.3764e-07 5.76177e-07 DU -0.00605643 0.00232536 DUDX -12842.4 -16.1489 7857.43 LINE MINIMIZER REDUCING GRADIENT FROM 2.57332e+06 TO 2573.32 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 11567.8166 19081.2303 7996.2048 3690.8772 -63.1277 13170.3180 0.0000 38101.0957 0.0000 93544.4150 0.0000 93544.4150 93544.4150 0.0000 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 11572.9733 19033.2345 8141.5570 3696.6711 -63.1511 13171.1679 0.0000 38102.3805 0.0000 93654.8331 0.0000 93654.8331 93654.8331 0.0000 LINE MINIMIZER BRACKET: DX 8.54909e-05 8.54909e-05 DU -103.106 110.418 DUDX -2.57332e+06 99726.1 2.42335e+06 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 11568.5213 19086.6135 7989.3012 3690.9657 -63.1253 13171.4000 0.0000 38100.9682 0.0000 93544.6446 0.0000 93544.6446 93544.6446 0.0000 LINE MINIMIZER BRACKET: DX 8.54909e-06 8.54909e-05 DU -0.2296 110.418 DUDX -154117 99726.1 2.42335e+06 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 11568.0683 19083.3383 7993.3043 3690.8969 -63.1267 13170.7199 0.0000 38101.0455 0.0000 93544.2465 0.0000 93544.2465 93544.2465 0.0000 LINE MINIMIZER BRACKET: DX 5.18146e-06 3.36763e-06 DU -0.398043 0.168443 DUDX -154117 234.233 99726.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.7707e+06 TO 1770.7 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 11560.1847 19019.9043 7961.6588 3694.4624 -63.1566 13153.2722 0.0000 38102.4284 0.0000 93428.7541 0.0000 93428.7541 93428.7541 0.0000 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 11573.9431 18967.9055 8065.6334 3704.4051 -63.1855 13162.6952 0.0000 38103.8284 0.0000 93515.2252 0.0000 93515.2252 93515.2252 0.0000 LINE MINIMIZER BRACKET: DX 0.000126054 0.000126054 DU -115.492 86.471 DUDX -1.7707e+06 -86805.6 1.40013e+06 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 11560.5800 19014.1808 7966.3626 3695.1827 -63.1596 13152.9796 0.0000 38102.5676 0.0000 93428.6937 0.0000 93428.6937 93428.6937 0.0000 LINE MINIMIZER BRACKET: DX 1.26054e-05 0.000113448 DU -0.0604268 86.5315 DUDX -86805.6 76794 1.40013e+06 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 11560.3670 19016.8602 7963.9747 3694.8357 -63.1582 13153.0839 0.0000 38102.5021 0.0000 93428.4654 0.0000 93428.4654 93428.4654 0.0000 LINE MINIMIZER BRACKET: DX 6.67301e-06 5.93237e-06 DU -0.288788 0.228361 DUDX -86805.6 122.62 76794 LINE MINIMIZER REDUCING GRADIENT FROM 1.7323e+06 TO 1732.3 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 11538.2735 18955.3153 7951.8403 3697.2239 -63.1961 13123.8206 0.0000 38104.0258 0.0000 93307.3033 0.0000 93307.3033 93307.3033 0.0000 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 11539.7761 18906.2510 8066.5162 3708.4048 -63.2318 13120.6147 0.0000 38105.5717 0.0000 93383.9028 0.0000 93383.9028 93383.9028 0.0000 LINE MINIMIZER BRACKET: DX 0.000134897 0.000134897 DU -121.162 76.5995 DUDX -1.7323e+06 -122512 1.21179e+06 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 11537.3554 18949.8371 7958.1469 3697.9680 -63.1998 13122.3539 0.0000 38104.1794 0.0000 93306.6410 0.0000 93306.6410 93306.6410 0.0000 LINE MINIMIZER BRACKET: DX 1.34897e-05 0.000121407 DU -0.662319 77.2618 DUDX -122512 23828 1.21179e+06 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 11537.4893 18950.7236 7957.0304 3697.8404 -63.1992 13122.5758 0.0000 38104.1542 0.0000 93306.6145 0.0000 93306.6145 93306.6145 0.0000 LINE MINIMIZER BRACKET: DX 1.12859e-05 2.20382e-06 DU -0.688774 0.0264557 DUDX -122512 120.184 23828 LINE MINIMIZER REDUCING GRADIENT FROM 2.15232e+06 TO 2152.32 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 11513.0974 18898.5558 7938.7315 3700.4685 -63.2339 13098.8196 0.0000 38105.7664 0.0000 93192.2053 0.0000 93192.2053 93192.2053 0.0000 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 11512.7018 18862.2418 8063.3685 3713.0030 -63.2651 13100.8778 0.0000 38107.4024 0.0000 93296.3302 0.0000 93296.3302 93296.3302 0.0000 LINE MINIMIZER BRACKET: DX 0.000107268 0.000107268 DU -114.409 104.125 DUDX -2.15232e+06 -30523.3 1.94044e+06 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 11511.9701 18894.2088 7944.9518 3701.2922 -63.2372 13097.8608 0.0000 38105.9290 0.0000 93192.9754 0.0000 93192.9754 93192.9754 0.0000 LINE MINIMIZER BRACKET: DX 0.000107268 1.07268e-05 DU -114.409 0.77013 DUDX -2.15232e+06 -30523.3 173932 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 11512.9141 18897.8974 7939.5679 3700.5850 -63.2344 13098.6603 0.0000 38105.7907 0.0000 93192.1810 0.0000 93192.1810 93192.1810 0.0000 LINE MINIMIZER BRACKET: DX 1.6e-06 9.12682e-06 DU -0.0243237 0.794453 DUDX -30523.3 37.4062 173932 LINE MINIMIZER REDUCING GRADIENT FROM 1.8625e+06 TO 1862.5 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 11489.1480 18854.9283 7917.6819 3697.9836 -63.2688 13062.3495 0.0000 38107.5033 0.0000 93066.3257 0.0000 93066.3257 93066.3257 0.0000 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 11485.8839 18826.2493 8038.6800 3702.8392 -63.3002 13049.0690 0.0000 38109.2407 0.0000 93148.6618 0.0000 93148.6618 93148.6618 0.0000 LINE MINIMIZER BRACKET: DX 0.000122856 0.000122856 DU -125.855 82.336 DUDX -1.8625e+06 -182852 1.51697e+06 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 11487.8130 18851.1708 7923.7679 3698.1498 -63.2723 13059.8015 0.0000 38107.6883 0.0000 93065.1192 0.0000 93065.1192 93065.1192 0.0000 LINE MINIMIZER BRACKET: DX 1.31674e-05 0.000109689 DU -1.20658 83.5426 DUDX -182852 -321.881 1.51697e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.68333e+06 TO 1683.33 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 11452.9612 18811.9929 7921.1500 3689.8278 -63.3004 13011.8176 0.0000 38109.4329 0.0000 92933.8819 0.0000 92933.8819 92933.8819 0.0000 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 11437.7703 18785.6490 8057.9375 3688.7989 -63.3270 12990.0867 0.0000 38111.2011 0.0000 93008.1165 0.0000 93008.1165 93008.1165 0.0000 LINE MINIMIZER BRACKET: DX 0.000134339 0.000134339 DU -131.237 74.2346 DUDX -1.68333e+06 -252192 1.40647e+06 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 11449.2695 18807.0383 7932.5207 3689.1578 -63.3047 13006.7051 0.0000 38109.7084 0.0000 92931.0950 0.0000 92931.0950 92931.0950 0.0000 LINE MINIMIZER BRACKET: DX 2.10487e-05 0.000113291 DU -2.78688 77.0214 DUDX -252192 -11523.3 1.40647e+06 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 11447.4828 18804.5010 7940.0887 3688.8721 -63.3070 13004.2175 0.0000 38109.8569 0.0000 92931.7121 0.0000 92931.7121 92931.7121 0.0000 LINE MINIMIZER BRACKET: DX 2.10487e-05 1.13291e-05 DU -2.78688 0.617013 DUDX -252192 -11523.3 120797 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 11449.0845 18806.7805 7933.2312 3689.1268 -63.3049 13006.4480 0.0000 38109.7232 0.0000 92931.0894 0.0000 92931.0894 92931.0894 0.0000 LINE MINIMIZER BRACKET: DX 1.13291e-06 1.01962e-05 DU -0.00566179 0.622675 DUDX -11523.3 1618.64 120797 LINE MINIMIZER REDUCING GRADIENT FROM 2.69296e+06 TO 2692.96 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 11421.3911 18778.1420 7952.5469 3691.7081 -63.3166 12978.0581 0.0000 38111.5148 0.0000 92870.0443 0.0000 92870.0443 92870.0443 0.0000 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 11414.3602 18761.6137 8230.1024 3709.5458 -63.3251 12977.6023 0.0000 38113.3316 0.0000 93143.2309 0.0000 93143.2309 93143.2309 0.0000 LINE MINIMIZER BRACKET: DX 8.91777e-05 8.91777e-05 DU -61.0451 273.187 DUDX -2.69296e+06 1.34941e+06 4.47336e+06 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 11428.3220 18786.3019 7914.5555 3688.9649 -63.3130 12984.4353 0.0000 38110.9177 0.0000 92850.1843 0.0000 92850.1843 92850.1843 0.0000 LINE MINIMIZER BRACKET: DX 5.95954e-05 2.95823e-05 DU -80.9051 19.86 DUDX -2.69296e+06 -20600.1 1.34941e+06 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 11427.5276 18785.4271 7916.8945 3689.1552 -63.3134 12983.6615 0.0000 38110.9773 0.0000 92850.3298 0.0000 92850.3298 92850.3298 0.0000 LINE MINIMIZER BRACKET: DX 5.95954e-05 2.95823e-06 DU -80.9051 0.145466 DUDX -2.69296e+06 -20600.1 118998 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 11428.2033 18786.1720 7914.8801 3688.9918 -63.3131 12984.3192 0.0000 38110.9265 0.0000 92850.1798 0.0000 92850.1798 92850.1798 0.0000 LINE MINIMIZER BRACKET: DX 4.36699e-07 2.52153e-06 DU -0.00449886 0.149965 DUDX -20600.1 -12.7939 118998 LINE MINIMIZER REDUCING GRADIENT FROM 1.60261e+06 TO 1602.61 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 11396.9706 18744.4421 7985.5125 3674.5021 -63.3088 12929.1995 0.0000 38112.8782 0.0000 92780.1962 0.0000 92780.1962 92780.1962 0.0000 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 11393.2778 18714.4379 8303.7597 3672.7494 -63.3020 12903.6986 0.0000 38114.8521 0.0000 93039.4734 0.0000 93039.4734 93039.4734 0.0000 LINE MINIMIZER BRACKET: DX 0.000153673 0.000153673 DU -69.9836 259.277 DUDX -1.60261e+06 667611 2.60861e+06 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 11403.3806 18755.6279 7936.7524 3677.4442 -63.3104 12942.6234 0.0000 38112.2957 0.0000 92764.8137 0.0000 92764.8137 92764.8137 0.0000 LINE MINIMIZER BRACKET: DX 0.000107995 4.56777e-05 DU -85.3661 15.3825 DUDX -1.60261e+06 3173.58 667611 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 11405.2513 18758.4221 7928.6394 3678.3102 -63.3107 12946.1684 0.0000 38112.1582 0.0000 92765.6389 0.0000 92765.6389 92765.6389 0.0000 LINE MINIMIZER BRACKET: DX 1.07995e-05 4.56777e-05 DU -0.82518 15.3825 DUDX -156126 3173.58 667611 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 11403.5615 18755.9047 7935.8817 3677.5279 -63.3104 12942.9716 0.0000 38112.2819 0.0000 92764.8188 0.0000 92764.8188 92764.8188 0.0000 LINE MINIMIZER BRACKET: DX 1.07995e-06 4.56777e-05 DU -0.00511789 15.3825 DUDX -12720.3 3173.58 667611 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 11403.4168 18755.6834 7936.5767 3677.4609 -63.3104 12942.6931 0.0000 38112.2929 0.0000 92764.8134 0.0000 92764.8134 92764.8134 0.0000 LINE MINIMIZER BRACKET: DX 8.63378e-07 2.16574e-07 DU -0.00548019 0.000362304 DUDX -12720.3 -13.0598 3173.58 LINE MINIMIZER REDUCING GRADIENT FROM 1.91173e+06 TO 1911.73 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 11376.8995 18726.8786 7925.5021 3687.8868 -63.3053 12894.5575 0.0000 38114.3468 0.0000 92662.7659 0.0000 92662.7659 92662.7659 0.0000 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 11382.8300 18712.3504 8095.3832 3710.4857 -63.2958 12888.3264 0.0000 38116.4239 0.0000 92842.5038 0.0000 92842.5038 92842.5038 0.0000 LINE MINIMIZER BRACKET: DX 0.000132292 0.000132292 DU -102.048 179.738 DUDX -1.91173e+06 336322 2.33216e+06 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 11378.8319 18730.3361 7914.6149 3685.4764 -63.3064 12899.3233 0.0000 38114.0334 0.0000 92659.3097 0.0000 92659.3097 92659.3097 0.0000 LINE MINIMIZER BRACKET: DX 0.000112209 2.00833e-05 DU -105.504 3.45617 DUDX -1.91173e+06 6777.82 336322 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 11380.2371 18732.4106 7910.4310 3684.2547 -63.3069 12902.3943 0.0000 38113.8586 0.0000 92660.2794 0.0000 92660.2794 92660.2794 0.0000 LINE MINIMIZER BRACKET: DX 1.12209e-05 2.00833e-05 DU -0.969679 3.45617 DUDX -179861 6777.82 336322 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 11378.9620 18730.5389 7914.1346 3685.3501 -63.3064 12899.6173 0.0000 38114.0160 0.0000 92659.3125 0.0000 92659.3125 92659.3125 0.0000 LINE MINIMIZER BRACKET: DX 1.12209e-06 2.00833e-05 DU -0.00285685 3.45617 DUDX -11819.8 6777.82 336322 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 11378.8789 18730.4097 7914.4388 3685.4304 -63.3064 12899.4298 0.0000 38114.0271 0.0000 92659.3083 0.0000 92659.3083 92659.3083 0.0000 LINE MINIMIZER BRACKET: DX 7.14245e-07 4.07842e-07 DU -0.00427494 0.00141809 DUDX -11819.8 19.9379 6777.82 LINE MINIMIZER REDUCING GRADIENT FROM 2.11039e+06 TO 2110.39 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 11369.9386 18695.6712 7955.5409 3688.4804 -63.3222 12842.7590 0.0000 38116.2067 0.0000 92605.2746 0.0000 92605.2746 92605.2746 0.0000 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 11395.0286 18676.6103 8188.1170 3704.6530 -63.3340 12826.6197 0.0000 38118.4152 0.0000 92846.1098 0.0000 92846.1098 92846.1098 0.0000 LINE MINIMIZER BRACKET: DX 0.000125476 0.000125476 DU -54.0336 240.835 DUDX -2.11039e+06 965997 2.71422e+06 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 11369.1762 18706.0508 7910.9179 3685.6646 -63.3172 12858.0707 0.0000 38115.4498 0.0000 92582.0128 0.0000 92582.0128 92582.0128 0.0000 LINE MINIMIZER BRACKET: DX 8.20821e-05 4.33934e-05 DU -77.2955 23.2618 DUDX -2.11039e+06 76698 965997 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 11369.4896 18708.2145 7905.6357 3685.3306 -63.3162 12861.4883 0.0000 38115.3071 0.0000 92582.1497 0.0000 92582.1497 92582.1497 0.0000 LINE MINIMIZER BRACKET: DX 8.20821e-06 4.33934e-05 DU -0.136846 23.2618 DUDX -110980 76698 965997 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 11369.2873 18706.9320 7908.6151 3685.5194 -63.3168 12859.4546 0.0000 38115.3912 0.0000 92581.8828 0.0000 92581.8828 92581.8828 0.0000 LINE MINIMIZER BRACKET: DX 4.83692e-06 3.37129e-06 DU -0.266859 0.130013 DUDX -110980 319.552 76698 LINE MINIMIZER REDUCING GRADIENT FROM 1.99458e+06 TO 1994.58 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 11364.0850 18678.1598 7924.0147 3701.9726 -63.3391 12797.1786 0.0000 38117.6664 0.0000 92519.7381 0.0000 92519.7381 92519.7381 0.0000 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 11392.8762 18669.1898 8185.5015 3734.6374 -63.3567 12783.5336 0.0000 38119.9740 0.0000 92822.3558 0.0000 92822.3558 92822.3558 0.0000 LINE MINIMIZER BRACKET: DX 0.000137985 0.000137985 DU -62.1447 302.618 DUDX -1.99458e+06 932305 3.39981e+06 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 11362.0269 18685.7033 7888.5710 3694.5286 -63.3321 12813.0249 0.0000 38116.8960 0.0000 92497.4187 0.0000 92497.4187 92497.4187 0.0000 LINE MINIMIZER BRACKET: DX 9.14654e-05 4.65201e-05 DU -84.4641 22.3194 DUDX -1.99458e+06 20060.4 932305 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 11362.0768 18687.4473 7885.0821 3693.2871 -63.3307 12816.7692 0.0000 38116.7449 0.0000 92498.0768 0.0000 92498.0768 92498.0768 0.0000 LINE MINIMIZER BRACKET: DX 9.14654e-06 4.65201e-05 DU -0.65815 22.3194 DUDX -164247 20060.4 932305 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 11362.0251 18685.8893 7888.1339 3694.3897 -63.3319 12813.4232 0.0000 38116.8795 0.0000 92497.4086 0.0000 92497.4086 92497.4086 0.0000 LINE MINIMIZER BRACKET: DX 8.14953e-06 9.97009e-07 DU -0.668165 0.0100145 DUDX -164247 46.6311 20060.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.34896e+06 TO 1348.96 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 11364.6872 18652.6928 7924.5071 3689.0019 -63.3648 12700.9743 0.0000 38119.3668 0.0000 92387.8653 0.0000 92387.8653 92387.8653 0.0000 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 11407.8108 18640.7082 8151.8002 3696.9626 -63.3959 12625.5321 0.0000 38121.8860 0.0000 92581.3040 0.0000 92581.3040 92581.3040 0.0000 LINE MINIMIZER BRACKET: DX 0.000211734 0.000211734 DU -109.543 193.439 DUDX -1.34896e+06 213488 1.58424e+06 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 11361.7834 18656.2369 7906.8699 3688.9418 -63.3601 12715.0945 0.0000 38119.0014 0.0000 92384.5679 0.0000 92384.5679 92384.5679 0.0000 LINE MINIMIZER BRACKET: DX 0.000180809 3.09246e-05 DU -112.841 3.29738 DUDX -1.34896e+06 -541.821 213488 LINE MINIMIZER REDUCING GRADIENT FROM 1.82352e+06 TO 1823.52 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 11370.7910 18639.1324 7892.5751 3694.0077 -63.3937 12605.9849 0.0000 38121.5009 0.0000 92260.5983 0.0000 92260.5983 92260.5983 0.0000 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 11419.4397 18641.4197 8046.3876 3710.5912 -63.4280 12528.9828 0.0000 38124.0294 0.0000 92407.4224 0.0000 92407.4224 92407.4224 0.0000 LINE MINIMIZER BRACKET: DX 0.000153343 0.000153343 DU -123.97 146.824 DUDX -1.82352e+06 86352 1.81004e+06 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 11368.1155 18639.9794 7886.2117 3692.9692 -63.3903 12615.5017 0.0000 38121.2495 0.0000 92260.6368 0.0000 92260.6368 92260.6368 0.0000 LINE MINIMIZER BRACKET: DX 1.53343e-05 0.000153343 DU -0.0384748 146.824 DUDX -91553.7 86352 1.81004e+06 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 11369.4416 18639.5198 7889.2704 3693.4885 -63.3920 12610.5693 0.0000 38121.3788 0.0000 92260.2764 0.0000 92260.2764 92260.2764 0.0000 LINE MINIMIZER BRACKET: DX 7.88365e-06 7.45067e-06 DU -0.360445 0.32197 DUDX -91553.7 42.5771 86352 LINE MINIMIZER REDUCING GRADIENT FROM 2.02368e+06 TO 2023.68 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 11377.4094 18617.7295 7902.6197 3688.8666 -63.4233 12505.3967 0.0000 38123.8372 0.0000 92152.4356 0.0000 92152.4356 92152.4356 0.0000 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 11418.9978 18611.6660 8113.8334 3694.0405 -63.4542 12426.1354 0.0000 38126.3208 0.0000 92327.5396 0.0000 92327.5396 92327.5396 0.0000 LINE MINIMIZER BRACKET: DX 0.00013163 0.00013163 DU -107.841 175.104 DUDX -2.02368e+06 239875 2.45146e+06 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 11374.8285 18619.4105 7891.3793 3688.8970 -63.4198 12516.0105 0.0000 38123.5575 0.0000 92150.6635 0.0000 92150.6635 92150.6635 0.0000 LINE MINIMIZER BRACKET: DX 0.000116724 1.49058e-05 DU -109.613 1.77211 DUDX -2.02368e+06 -1989.54 239875 LINE MINIMIZER REDUCING GRADIENT FROM 2.24204e+06 TO 2242.04 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 11384.7688 18590.9068 7935.5427 3696.3114 -63.4641 12429.7682 0.0000 38126.1240 0.0000 92099.9577 0.0000 92099.9577 92099.9577 0.0000 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 11427.4559 18574.5128 8268.1440 3719.9970 -63.5047 12369.9229 0.0000 38128.7163 0.0000 92425.2442 0.0000 92425.2442 92425.2442 0.0000 LINE MINIMIZER BRACKET: DX 0.000118337 0.000118337 DU -50.7058 325.287 DUDX -2.24204e+06 1.27551e+06 4.00942e+06 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 11377.2265 18600.1981 7882.0483 3691.4153 -63.4479 12458.9787 0.0000 38125.1604 0.0000 92071.5794 0.0000 92071.5794 92071.5794 0.0000 LINE MINIMIZER BRACKET: DX 7.40469e-05 4.42899e-05 DU -79.0841 28.3783 DUDX -2.24204e+06 -4677.53 1.27551e+06 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 11377.7748 18599.1947 7885.3862 3691.7920 -63.4495 12455.8924 0.0000 38125.2565 0.0000 92071.8472 0.0000 92071.8472 92071.8472 0.0000 LINE MINIMIZER BRACKET: DX 7.40469e-05 4.42899e-06 DU -79.0841 0.267766 DUDX -2.24204e+06 -4677.53 125598 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 11377.2792 18600.0970 7882.3618 3691.4518 -63.4480 12458.6684 0.0000 38125.1699 0.0000 92071.5801 0.0000 92071.5801 92071.5801 0.0000 LINE MINIMIZER BRACKET: DX 7.40469e-05 4.42899e-07 DU -79.0841 0.000723282 DUDX -2.24204e+06 -4677.53 8350.11 LINE MINIMIZER REDUCING GRADIENT FROM 3.74768e+06 TO 3747.68 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 11376.8613 18556.8769 7979.6041 3678.6971 -63.4963 12367.4884 0.0000 38127.8785 0.0000 92023.9101 0.0000 92023.9101 92023.9101 0.0000 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 11405.6206 18525.9523 8323.8980 3684.7505 -63.5409 12305.1258 0.0000 38130.6161 0.0000 92312.4225 0.0000 92312.4225 92312.4225 0.0000 LINE MINIMIZER BRACKET: DX 8.03107e-05 8.03107e-05 DU -47.6701 288.512 DUDX -3.74768e+06 1.99443e+06 4.82886e+06 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 11373.5660 18572.2751 7900.1522 3681.0178 -63.4781 12399.2251 0.0000 38126.8313 0.0000 91989.5893 0.0000 91989.5893 91989.5893 0.0000 LINE MINIMIZER BRACKET: DX 4.93652e-05 3.09455e-05 DU -81.9908 34.3207 DUDX -3.74768e+06 143599 1.99443e+06 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 11373.4403 18574.8843 7891.8304 3681.6824 -63.4751 12404.6813 0.0000 38126.6646 0.0000 91989.7082 0.0000 91989.7082 91989.7082 0.0000 LINE MINIMIZER BRACKET: DX 4.93652e-06 3.09455e-05 DU -0.118857 34.3207 DUDX -193383 143599 1.99443e+06 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 11373.4987 18573.3874 7896.4272 3681.2921 -63.4768 12401.5482 0.0000 38126.7600 0.0000 91989.4368 0.0000 91989.4368 91989.4368 0.0000 LINE MINIMIZER BRACKET: DX 2.82268e-06 2.11383e-06 DU -0.271402 0.152545 DUDX -193383 496.683 143599 LINE MINIMIZER REDUCING GRADIENT FROM 3.13737e+06 TO 3137.37 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 11357.0306 18533.3538 7928.1975 3699.1763 -63.5067 12328.1820 0.0000 38129.6760 0.0000 91912.1096 0.0000 91912.1096 91912.1096 0.0000 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 11376.8808 18510.9650 8217.9226 3731.6542 -63.5320 12287.5425 0.0000 38132.6197 0.0000 92194.0528 0.0000 92194.0528 92194.0528 0.0000 LINE MINIMIZER BRACKET: DX 0.000101095 0.000101095 DU -77.3272 281.943 DUDX -3.13737e+06 1.16459e+06 4.29898e+06 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 11358.2543 18543.6904 7886.7919 3692.1289 -63.4981 12346.9414 0.0000 38128.7929 0.0000 91893.1017 0.0000 91893.1017 91893.1017 0.0000 LINE MINIMIZER BRACKET: DX 7.0586e-05 3.05094e-05 DU -96.3351 19.0078 DUDX -3.13737e+06 66374.2 1.16459e+06 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 11359.0026 18546.3043 7880.7830 3690.6923 -63.4960 12351.7005 0.0000 38128.5890 0.0000 91893.5757 0.0000 91893.5757 91893.5757 0.0000 LINE MINIMIZER BRACKET: DX 7.0586e-06 3.05094e-05 DU -0.473945 19.0078 DUDX -201618 66374.2 1.16459e+06 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 11358.4240 18544.3324 7885.1675 3691.7649 -63.4976 12348.1096 0.0000 38128.7422 0.0000 91893.0432 0.0000 91893.0432 91893.0432 0.0000 LINE MINIMIZER BRACKET: DX 5.30413e-06 1.75447e-06 DU -0.532505 0.0585599 DUDX -201618 296.44 66374.2 LINE MINIMIZER REDUCING GRADIENT FROM 2.27132e+06 TO 2271.32 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 11317.7610 18480.8714 7930.0261 3685.8143 -63.5111 12291.1060 0.0000 38131.7740 0.0000 91773.8417 0.0000 91773.8417 91773.8417 0.0000 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 11309.0213 18434.9416 8193.5699 3694.1489 -63.5199 12278.4219 0.0000 38134.8334 0.0000 91981.4171 0.0000 91981.4171 91981.4171 0.0000 LINE MINIMIZER BRACKET: DX 0.000139209 0.000139209 DU -119.201 207.575 DUDX -2.27132e+06 346779 2.55941e+06 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 11321.6693 18488.9649 7909.4234 3685.7193 -63.5094 12296.7156 0.0000 38131.3353 0.0000 91770.3185 0.0000 91770.3185 91770.3185 0.0000 LINE MINIMIZER BRACKET: DX 0.000119145 2.00633e-05 DU -122.725 3.52323 DUDX -2.27132e+06 3955.61 346779 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 11324.3026 18493.9410 7899.3991 3685.8100 -63.5083 12300.4731 0.0000 38131.0751 0.0000 91771.4926 0.0000 91771.4926 91771.4926 0.0000 LINE MINIMIZER BRACKET: DX 1.19145e-05 2.00633e-05 DU -1.17409 3.52323 DUDX -201235 3955.61 346779 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 11321.9221 18489.4568 7908.3464 3685.7234 -63.5093 12297.0771 0.0000 38131.3093 0.0000 91770.3260 0.0000 91770.3260 91770.3260 0.0000 LINE MINIMIZER BRACKET: DX 1.19145e-06 2.00633e-05 DU -0.00749752 3.52323 DUDX -16511.4 3955.61 346779 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 11321.7179 18489.0597 7909.2143 3685.7200 -63.5093 12296.7851 0.0000 38131.3303 0.0000 91770.3180 0.0000 91770.3180 91770.3180 0.0000 LINE MINIMIZER BRACKET: DX 9.61518e-07 2.29935e-07 DU -0.00795311 0.000455599 DUDX -16511.4 6.72514 3955.61 LINE MINIMIZER REDUCING GRADIENT FROM 2.39321e+06 TO 2393.21 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 11272.7316 18427.5110 7912.9805 3686.6271 -63.5184 12262.1213 0.0000 38134.5204 0.0000 91632.9735 0.0000 91632.9735 91632.9735 0.0000 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 11255.4855 18384.1790 8100.2493 3697.9456 -63.5183 12262.6313 0.0000 38137.7355 0.0000 91774.7079 0.0000 91774.7079 91774.7079 0.0000 LINE MINIMIZER BRACKET: DX 0.000132505 0.000132505 DU -137.345 141.734 DUDX -2.39321e+06 54278.9 2.04065e+06 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 11276.2289 18432.8698 7903.7486 3686.0642 -63.5178 12264.0639 0.0000 38134.2002 0.0000 91633.6578 0.0000 91633.6578 91633.6578 0.0000 LINE MINIMIZER BRACKET: DX 1.32505e-05 0.000132505 DU -0.684256 141.734 DUDX -157932 54278.9 2.04065e+06 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 11273.5976 18428.8668 7910.4380 3686.4729 -63.5182 12262.5858 0.0000 38134.4382 0.0000 91632.8811 0.0000 91632.8811 91632.8811 0.0000 LINE MINIMIZER BRACKET: DX 9.85536e-06 3.39517e-06 DU -0.776693 0.0924363 DUDX -157932 108.425 54278.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.37058e+06 TO 2370.58 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 11226.1726 18381.6461 7942.2309 3696.1800 -63.5511 12215.9695 0.0000 38137.9582 0.0000 91536.6062 0.0000 91536.6062 91536.6062 0.0000 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 11218.8065 18353.0899 8179.5020 3719.3375 -63.5702 12201.0075 0.0000 38141.4973 0.0000 91749.6706 0.0000 91749.6706 91749.6706 0.0000 LINE MINIMIZER BRACKET: DX 0.000137458 0.000137458 DU -96.2749 213.064 DUDX -2.37058e+06 607396 2.36001e+06 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 11233.6958 18391.0694 7910.7967 3692.4864 -63.5446 12224.0722 0.0000 38137.1391 0.0000 91525.7149 0.0000 91525.7149 91525.7149 0.0000 LINE MINIMIZER BRACKET: DX 0.000105537 3.19206e-05 DU -107.166 10.8912 DUDX -2.37058e+06 64907.3 607396 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 11236.6528 18394.3990 7903.1063 3691.4368 -63.5423 12227.1198 0.0000 38136.8685 0.0000 91526.0410 0.0000 91526.0410 91526.0410 0.0000 LINE MINIMIZER BRACKET: DX 1.05537e-05 3.19206e-05 DU -0.326079 10.8912 DUDX -127930 64907.3 607396 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 11234.6715 18392.1856 7908.0323 3692.1209 -63.5438 12225.0842 0.0000 38137.0474 0.0000 91525.5980 0.0000 91525.5980 91525.5980 0.0000 LINE MINIMIZER BRACKET: DX 6.97864e-06 3.57505e-06 DU -0.443053 0.116975 DUDX -127930 382.175 64907.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.9398e+06 TO 2939.8 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 11208.2564 18340.6047 7885.2653 3689.2569 -63.5496 12171.8872 0.0000 38140.8432 0.0000 91372.5642 0.0000 91372.5642 91372.5642 0.0000 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 11224.6968 18311.3652 8045.7039 3702.5723 -63.5391 12159.3088 0.0000 38144.6640 0.0000 91524.7719 0.0000 91524.7719 91524.7719 0.0000 LINE MINIMIZER BRACKET: DX 0.000113205 0.000113205 DU -153.034 152.208 DUDX -2.9398e+06 37105.9 2.60379e+06 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 11208.9980 18344.7827 7878.7675 3688.7774 -63.5497 12175.4416 0.0000 38140.4624 0.0000 91373.6799 0.0000 91373.6799 91373.6799 0.0000 LINE MINIMIZER BRACKET: DX 1.13205e-05 0.000113205 DU -1.11574 152.208 DUDX -234636 37105.9 2.60379e+06 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 11208.3326 18341.1630 7884.2671 3689.1817 -63.5496 12172.3495 0.0000 38140.7911 0.0000 91372.5353 0.0000 91372.5353 91372.5353 0.0000 LINE MINIMIZER BRACKET: DX 9.77238e-06 1.54815e-06 DU -1.14456 0.0288243 DUDX -234636 85.8552 37105.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.12365e+06 TO 2123.65 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 11196.1916 18284.1134 7894.3667 3685.1121 -63.5124 12083.8437 0.0000 38144.8114 0.0000 91224.9266 0.0000 91224.9266 91224.9266 0.0000 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 11218.4494 18246.5065 8110.2774 3695.0365 -63.4607 12024.8848 0.0000 38148.8621 0.0000 91380.5561 0.0000 91380.5561 91380.5561 0.0000 LINE MINIMIZER BRACKET: DX 0.000157189 0.000157189 DU -147.609 155.63 DUDX -2.12365e+06 58626.6 1.88807e+06 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 11195.9004 18288.9623 7883.5090 3684.8636 -63.5168 12091.4054 0.0000 38144.4080 0.0000 91225.5318 0.0000 91225.5318 91225.5318 0.0000 LINE MINIMIZER BRACKET: DX 1.57189e-05 0.000157189 DU -0.605243 155.63 DUDX -135985 58626.6 1.88807e+06 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 11196.0677 18285.5564 7890.8701 3685.0223 -63.5137 12086.0949 0.0000 38144.6897 0.0000 91224.7872 0.0000 91224.7872 91224.7872 0.0000 LINE MINIMIZER BRACKET: DX 1.0975e-05 4.74383e-06 DU -0.744614 0.139372 DUDX -135985 114.346 58626.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.92813e+06 TO 2928.13 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 11188.6760 18228.3465 7870.3564 3681.6323 -63.4552 11982.8358 0.0000 38148.9182 0.0000 91037.3100 0.0000 91037.3100 91037.3100 0.0000 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 11212.8629 18191.9078 8013.1588 3688.4743 -63.3879 11911.0406 0.0000 38153.1772 0.0000 91107.2336 0.0000 91107.2336 91107.2336 0.0000 LINE MINIMIZER BRACKET: DX 0.000114293 0.000114293 DU -187.477 69.9237 DUDX -2.92813e+06 -476009 1.65557e+06 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 11191.1831 18218.5641 7888.7441 3682.2844 -63.4412 11964.3722 0.0000 38149.8475 0.0000 91031.5542 0.0000 91031.5542 91031.5542 0.0000 LINE MINIMIZER BRACKET: DX 2.50067e-05 8.92866e-05 DU -5.75574 75.6794 DUDX -476009 13523.5 1.65557e+06 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 11190.8637 18219.4973 7886.5601 3682.1974 -63.4426 11966.1504 0.0000 38149.7545 0.0000 91031.5809 0.0000 91031.5809 91031.5809 0.0000 LINE MINIMIZER BRACKET: DX 2.50067e-06 8.92866e-05 DU -0.0266553 75.6794 DUDX -34836.8 13523.5 1.65557e+06 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 11191.0922 18218.8240 7888.1258 3682.2596 -63.4416 11964.8679 0.0000 38149.8215 0.0000 91031.5495 0.0000 91031.5495 91031.5495 0.0000 LINE MINIMIZER BRACKET: DX 1.80146e-06 6.99213e-07 DU -0.0313345 0.00467916 DUDX -34836.8 15.1198 13523.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.86954e+06 TO 2869.54 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 11193.6106 18159.3070 7852.5822 3679.7322 -63.3588 11875.4579 0.0000 38154.2555 0.0000 90851.5866 0.0000 90851.5866 90851.5866 0.0000 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 11226.8410 18122.0486 7993.1732 3690.0189 -63.2713 11823.0690 0.0000 38158.7285 0.0000 90950.6080 0.0000 90950.6080 90950.6080 0.0000 LINE MINIMIZER BRACKET: DX 0.00011738 0.00011738 DU -179.963 99.0214 DUDX -2.86954e+06 -348493 2.00411e+06 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 11196.4910 18152.4537 7862.2351 3680.4369 -63.3463 11865.4476 0.0000 38154.9069 0.0000 90848.6249 0.0000 90848.6249 90848.6249 0.0000 LINE MINIMIZER BRACKET: DX 1.71572e-05 0.000100222 DU -2.9617 101.983 DUDX -348493 3330.07 2.00411e+06 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 11196.1733 18153.1176 7861.0974 3680.3540 -63.3475 11866.4130 0.0000 38154.8416 0.0000 90848.6493 0.0000 90848.6493 90848.6493 0.0000 LINE MINIMIZER BRACKET: DX 1.71572e-06 0.000100222 DU -0.0244302 101.983 DUDX -31868.5 3330.07 2.00411e+06 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 11196.4589 18152.5199 7862.1196 3680.4285 -63.3464 11865.5438 0.0000 38154.9004 0.0000 90848.6247 0.0000 90848.6247 90848.6247 0.0000 LINE MINIMIZER BRACKET: DX 1.54415e-06 1.71572e-07 DU -0.0246698 0.000239679 DUDX -31868.5 -189.793 3330.07 LINE MINIMIZER REDUCING GRADIENT FROM 2.61385e+06 TO 2613.85 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 11188.0780 18087.6340 7854.3423 3691.1111 -63.2905 11775.7136 0.0000 38159.4402 0.0000 90693.0287 0.0000 90693.0287 90693.0287 0.0000 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 11214.0063 18045.5453 8040.0701 3715.7766 -63.2287 11714.5216 0.0000 38164.0212 0.0000 90830.7123 0.0000 90830.7123 90830.7123 0.0000 LINE MINIMIZER BRACKET: DX 0.000128363 0.000128363 DU -155.596 137.684 DUDX -2.61385e+06 -45343.3 2.15686e+06 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 11189.0684 18082.3852 7864.6259 3692.9580 -63.2846 11768.2717 0.0000 38159.8964 0.0000 90693.9210 0.0000 90693.9210 90693.9210 0.0000 LINE MINIMIZER BRACKET: DX 0.000128363 1.28363e-05 DU -155.596 0.892228 DUDX -2.61385e+06 -45343.3 184038 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 11188.2463 18086.5799 7856.2180 3691.4645 -63.2894 11774.2219 0.0000 38159.5303 0.0000 90692.9714 0.0000 90692.9714 90692.9714 0.0000 LINE MINIMIZER BRACKET: DX 2.53387e-06 1.03024e-05 DU -0.0572958 0.949524 DUDX -45343.3 91.8691 184038 LINE MINIMIZER REDUCING GRADIENT FROM 2.83481e+06 TO 2834.81 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 11169.4388 18013.9535 7849.7556 3695.8062 -63.2542 11680.9752 0.0000 38164.0612 0.0000 90510.7363 0.0000 90510.7363 90510.7363 0.0000 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 11184.5279 17963.1173 7980.1725 3708.7212 -63.2148 11614.2223 0.0000 38168.6338 0.0000 90556.1801 0.0000 90556.1801 90556.1801 0.0000 LINE MINIMIZER BRACKET: DX 0.000114884 0.000114884 DU -182.235 45.4438 DUDX -2.83481e+06 -575188 1.33912e+06 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 11170.3036 17996.5820 7874.9833 3698.7628 -63.2429 11658.3237 0.0000 38165.4117 0.0000 90501.1243 0.0000 90501.1243 90501.1243 0.0000 LINE MINIMIZER BRACKET: DX 3.40354e-05 8.08484e-05 DU -9.61204 55.0559 DUDX -575188 8466.83 1.33912e+06 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 11170.0823 17998.2325 7871.9304 3698.4336 -63.2441 11660.4828 0.0000 38165.2765 0.0000 90501.1938 0.0000 90501.1938 90501.1938 0.0000 LINE MINIMIZER BRACKET: DX 3.40354e-06 8.08484e-05 DU -0.0695817 55.0559 DUDX -49381.9 8466.83 1.33912e+06 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 11170.2693 17996.8225 7874.5290 3698.7142 -63.2431 11658.6384 0.0000 38165.3918 0.0000 90501.1221 0.0000 90501.1221 90501.1221 0.0000 LINE MINIMIZER BRACKET: DX 2.90516e-06 4.98381e-07 DU -0.0717173 0.00213556 DUDX -49381.9 3.42299 8466.83 LINE MINIMIZER REDUCING GRADIENT FROM 3.09434e+06 TO 3094.34 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 11162.1889 17928.6686 7871.3211 3690.3288 -63.2246 11570.3195 0.0000 38169.9222 0.0000 90329.5246 0.0000 90329.5246 90329.5246 0.0000 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 11184.5203 17879.9283 8024.0600 3692.2507 -63.2023 11512.0295 0.0000 38174.4902 0.0000 90404.0767 0.0000 90404.0767 90404.0767 0.0000 LINE MINIMIZER BRACKET: DX 0.00010229 0.00010229 DU -171.597 74.552 DUDX -3.09434e+06 -463333 1.8883e+06 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 11164.1221 17917.6592 7889.1643 3689.8853 -63.2206 11556.5642 0.0000 38170.8069 0.0000 90324.9814 0.0000 90324.9814 90324.9814 0.0000 LINE MINIMIZER BRACKET: DX 1.98774e-05 8.24124e-05 DU -4.54325 79.0953 DUDX -463333 5472.64 1.8883e+06 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 11163.8770 17918.7271 7887.1155 3689.9117 -63.2210 11557.8883 0.0000 38170.7185 0.0000 90325.0171 0.0000 90325.0171 90325.0171 0.0000 LINE MINIMIZER BRACKET: DX 1.98774e-06 8.24124e-05 DU -0.035682 79.0953 DUDX -41249.9 5472.64 1.8883e+06 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 11164.0928 17917.7835 7888.9220 3689.8882 -63.2206 11556.7183 0.0000 38170.7966 0.0000 90324.9808 0.0000 90324.9808 90324.9808 0.0000 LINE MINIMIZER BRACKET: DX 1.75554e-06 2.32205e-07 DU -0.0362754 0.000593418 DUDX -41249.9 15.3773 5472.64 LINE MINIMIZER REDUCING GRADIENT FROM 3.64579e+06 TO 3645.79 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 11162.6618 17854.1966 7911.4918 3696.1549 -63.2077 11456.7410 0.0000 38175.2836 0.0000 90193.3219 0.0000 90193.3219 90193.3219 0.0000 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 11188.3122 17809.4505 8115.1637 3713.7044 -63.1903 11388.5675 0.0000 38179.8040 0.0000 90331.8120 0.0000 90331.8120 90331.8120 0.0000 LINE MINIMIZER BRACKET: DX 8.48661e-05 8.48661e-05 DU -131.659 138.49 DUDX -3.64579e+06 278392 2.76186e+06 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 11161.6025 17859.7434 7899.1709 3694.8802 -63.2092 11465.3327 0.0000 38174.8334 0.0000 90192.3539 0.0000 90192.3539 90192.3539 0.0000 LINE MINIMIZER BRACKET: DX 7.63794e-05 8.48661e-06 DU -132.627 0.968044 DUDX -3.64579e+06 -53036.3 278392 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 11161.7526 17858.8507 7900.9968 3695.0745 -63.2089 11463.9482 0.0000 38174.9048 0.0000 90192.3187 0.0000 90192.3187 90192.3187 0.0000 LINE MINIMIZER BRACKET: DX 1.34676e-06 7.13984e-06 DU -0.0351715 1.00322 DUDX -53036.3 668.034 278392 LINE MINIMIZER REDUCING GRADIENT FROM 3.48775e+06 TO 3487.75 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 11160.6563 17796.9034 7853.5266 3705.9212 -63.1985 11386.1134 0.0000 38179.3426 0.0000 90019.2650 0.0000 90019.2650 90019.2650 0.0000 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 11187.9149 17755.9405 7928.1021 3728.4852 -63.1835 11335.0785 0.0000 38183.8088 0.0000 90056.1465 0.0000 90056.1465 90056.1465 0.0000 LINE MINIMIZER BRACKET: DX 8.68648e-05 8.68648e-05 DU -173.054 36.8815 DUDX -3.48775e+06 -722086 1.51871e+06 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 11166.1649 17781.6985 7865.3691 3711.8918 -63.1943 11367.0570 0.0000 38180.7458 0.0000 90009.7328 0.0000 90009.7328 90009.7328 0.0000 LINE MINIMIZER BRACKET: DX 2.73504e-05 5.95144e-05 DU -9.53218 46.4137 DUDX -722086 18817.1 1.51871e+06 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 11165.4875 17783.1245 7863.6709 3711.2452 -63.1947 11368.8416 0.0000 38180.6053 0.0000 90009.7803 0.0000 90009.7803 90009.7803 0.0000 LINE MINIMIZER BRACKET: DX 2.73504e-06 5.95144e-05 DU -0.0474651 46.4137 DUDX -53617.3 18817.1 1.51871e+06 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 11165.9859 17782.0674 7864.9167 3711.7226 -63.1944 11367.5186 0.0000 38180.7093 0.0000 90009.7261 0.0000 90009.7261 90009.7261 0.0000 LINE MINIMIZER BRACKET: DX 2.02363e-06 7.11411e-07 DU -0.0541872 0.00672215 DUDX -53617.3 10.1335 18817.1 LINE MINIMIZER REDUCING GRADIENT FROM 3.00466e+06 TO 3004.66 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 11158.2996 17733.1398 7827.5170 3716.0583 -63.1921 11268.0814 0.0000 38185.1198 0.0000 89825.0238 0.0000 89825.0238 89825.0238 0.0000 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 11177.4332 17703.8434 7899.5223 3727.5109 -63.1861 11194.9076 0.0000 38189.5550 0.0000 89829.5864 0.0000 89829.5864 89829.5864 0.0000 LINE MINIMIZER BRACKET: DX 9.92212e-05 9.92212e-05 DU -184.702 4.56256 DUDX -3.00466e+06 -898836 974801 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 11164.0259 17716.7332 7848.6752 3720.6194 -63.1897 11229.8946 0.0000 38187.2265 0.0000 89803.9852 0.0000 89803.9852 89803.9852 0.0000 LINE MINIMIZER BRACKET: DX 4.71961e-05 5.20251e-05 DU -21.0387 25.6012 DUDX -898836 4377.2 974801 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 11163.1790 17718.1729 7845.4658 3720.0906 -63.1900 11233.4416 0.0000 38187.0156 0.0000 89804.1756 0.0000 89804.1756 89804.1756 0.0000 LINE MINIMIZER BRACKET: DX 4.71961e-06 5.20251e-05 DU -0.190405 25.6012 DUDX -85102.6 4377.2 974801 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 11163.9385 17716.8752 7848.3435 3720.5658 -63.1897 11230.2465 0.0000 38187.2054 0.0000 89803.9852 0.0000 89803.9852 89803.9852 0.0000 LINE MINIMIZER BRACKET: DX 4.71961e-07 5.20251e-05 DU -4.3538e-05 25.6012 DUDX -4560.62 4377.2 974801 LINE MINIMIZER REDUCING GRADIENT FROM 2.66203e+06 TO 2662.03 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 11148.2912 17673.2919 7858.5445 3712.1280 -63.1813 11108.9497 0.0000 38191.6212 0.0000 89629.6451 0.0000 89629.6451 89629.6451 0.0000 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 11156.5003 17649.6951 8000.9190 3711.4792 -63.1699 11018.0266 0.0000 38196.0596 0.0000 89669.5099 0.0000 89669.5099 89669.5099 0.0000 LINE MINIMIZER BRACKET: DX 0.000111481 0.000111481 DU -174.34 39.8647 DUDX -2.66203e+06 -632170 1.37711e+06 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 11148.2959 17663.5851 7888.9065 3711.0328 -63.1780 11076.4860 0.0000 38193.0362 0.0000 89618.1646 0.0000 89618.1646 89618.1646 0.0000 LINE MINIMIZER BRACKET: DX 3.56021e-05 7.58792e-05 DU -11.4806 51.3453 DUDX -632170 -9791.7 1.37711e+06 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 11148.6126 17661.7797 7897.1703 3710.9046 -63.1772 11069.9737 0.0000 38193.3381 0.0000 89618.6017 0.0000 89618.6017 89618.6017 0.0000 LINE MINIMIZER BRACKET: DX 3.56021e-05 7.58792e-06 DU -11.4806 0.437115 DUDX -632170 -9791.7 125155 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 11148.3226 17663.4004 7889.7042 3711.0183 -63.1779 11075.8283 0.0000 38193.0664 0.0000 89618.1622 0.0000 89618.1622 89618.1622 0.0000 LINE MINIMIZER BRACKET: DX 7.58792e-07 6.82913e-06 DU -0.00238756 0.439502 DUDX -9791.7 3666.44 125155 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 11148.3153 17663.4500 7889.4889 3711.0222 -63.1779 11076.0051 0.0000 38193.0582 0.0000 89618.1618 0.0000 89618.1618 89618.1618 0.0000 LINE MINIMIZER BRACKET: DX 5.54618e-07 2.04174e-07 DU -0.00277605 0.00038849 DUDX -9791.7 44.3515 3666.44 LINE MINIMIZER REDUCING GRADIENT FROM 3.05863e+06 TO 3058.63 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 11129.6124 17630.6594 7884.3099 3716.3279 -63.1654 10983.7213 0.0000 38197.4943 0.0000 89478.9597 0.0000 89478.9597 89478.9597 0.0000 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 11137.3416 17617.1621 8094.6366 3742.2106 -63.1512 10928.6562 0.0000 38201.9552 0.0000 89658.8110 0.0000 89658.8110 89658.8110 0.0000 LINE MINIMIZER BRACKET: DX 9.72547e-05 9.72547e-05 DU -139.202 179.851 DUDX -3.05863e+06 277023 3.19791e+06 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 11130.3091 17633.0675 7874.5915 3714.8122 -63.1667 10991.3486 0.0000 38197.0495 0.0000 89478.0117 0.0000 89478.0117 89478.0117 0.0000 LINE MINIMIZER BRACKET: DX 8.75293e-05 9.72547e-06 DU -140.15 0.947968 DUDX -3.05863e+06 -82829.8 277023 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 11130.1258 17632.4977 7876.6071 3715.1395 -63.1664 10989.5642 0.0000 38197.1517 0.0000 89477.9195 0.0000 89477.9195 89477.9195 0.0000 LINE MINIMIZER BRACKET: DX 2.23391e-06 7.49156e-06 DU -0.0922525 1.04022 DUDX -82829.8 172.331 277023 LINE MINIMIZER REDUCING GRADIENT FROM 3.72371e+06 TO 3723.71 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 11107.2332 17603.7648 7862.1000 3720.8935 -63.1679 10877.8321 0.0000 38201.5900 0.0000 89310.2457 0.0000 89310.2457 89310.2457 0.0000 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 11112.9806 17599.1244 8021.2504 3739.0119 -63.1664 10805.0123 0.0000 38206.0533 0.0000 89420.2665 0.0000 89420.2665 89420.2665 0.0000 LINE MINIMIZER BRACKET: DX 8.04755e-05 8.04755e-05 DU -167.674 110.021 DUDX -3.72371e+06 -458340 3.20124e+06 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 11106.3600 17601.8723 7871.8120 3722.4232 -63.1679 10866.4264 0.0000 38202.1490 0.0000 89307.8751 0.0000 89307.8751 89307.8751 0.0000 LINE MINIMIZER BRACKET: DX 1.01029e-05 7.03726e-05 DU -2.37062 112.391 DUDX -458340 -9391.89 3.20124e+06 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 11106.0192 17600.7774 7880.3007 3723.6095 -63.1678 10858.8472 0.0000 38202.5384 0.0000 89308.9245 0.0000 89308.9245 89308.9245 0.0000 LINE MINIMIZER BRACKET: DX 1.01029e-05 7.03726e-06 DU -2.37062 1.0494 DUDX -458340 -9391.89 308258 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 11106.3160 17601.7546 7872.5967 3722.5373 -63.1678 10865.6549 0.0000 38202.1879 0.0000 89307.8796 0.0000 89307.8796 89307.8796 0.0000 LINE MINIMIZER BRACKET: DX 1.01029e-05 7.03726e-07 DU -2.37062 0.00447986 DUDX -458340 -9391.89 22211.3 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 11106.3467 17601.8370 7872.0444 3722.4571 -63.1679 10866.1962 0.0000 38202.1606 0.0000 89307.8741 0.0000 89307.8741 89307.8741 0.0000 LINE MINIMIZER BRACKET: DX 2.09716e-07 4.9401e-07 DU -0.000998779 0.00547864 DUDX -9391.89 22.0364 22211.3 LINE MINIMIZER REDUCING GRADIENT FROM 2.97648e+06 TO 2976.48 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 11079.3751 17572.1537 7881.5919 3740.9912 -63.1738 10780.6409 0.0000 38206.6404 0.0000 89198.2194 0.0000 89198.2194 89198.2194 0.0000 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 11083.2004 17564.5611 8119.8776 3778.0849 -63.1773 10746.3659 0.0000 38211.1489 0.0000 89440.0614 0.0000 89440.0614 89440.0614 0.0000 LINE MINIMIZER BRACKET: DX 0.000102401 0.000102401 DU -109.655 241.842 DUDX -2.97648e+06 814066 3.64781e+06 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 11082.6476 17576.7315 7856.9503 3734.9514 -63.1727 10795.1492 0.0000 38205.6706 0.0000 89188.9279 0.0000 89188.9279 89188.9279 0.0000 LINE MINIMIZER BRACKET: DX 8.02882e-05 2.21129e-05 DU -118.946 9.29151 DUDX -2.97648e+06 18091.9 814066 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 11084.1872 17578.6425 7850.9973 3733.0236 -63.1723 10800.9804 0.0000 38205.3188 0.0000 89189.9775 0.0000 89189.9775 89189.9775 0.0000 LINE MINIMIZER BRACKET: DX 8.02882e-06 2.21129e-05 DU -1.04959 9.29151 DUDX -279939 18091.9 814066 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 11082.7931 17576.9167 7856.2817 3734.7519 -63.1726 10795.7190 0.0000 38205.6355 0.0000 89188.9253 0.0000 89188.9253 89188.9253 0.0000 LINE MINIMIZER BRACKET: DX 7.22594e-06 8.02882e-07 DU -1.05219 0.00259534 DUDX -279939 -11590.2 18091.9 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 11082.7360 17576.8441 7856.5412 3734.8297 -63.1727 10795.4959 0.0000 38205.6492 0.0000 89188.9235 0.0000 89188.9235 89188.9235 0.0000 LINE MINIMIZER BRACKET: DX 3.13895e-07 4.88987e-07 DU -0.00181079 0.00440613 DUDX -11590.2 18.4252 18091.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.32534e+06 TO 4325.34 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 11061.4141 17539.2495 8016.0037 3724.4320 -63.1946 10759.2296 0.0000 38205.6036 0.0000 89242.7379 0.0000 89242.7379 89242.7379 0.0000 LINE MINIMIZER BRACKET: DX 0 8.11031e-05 DU 0 53.8144 DUDX -4.32534e+06 -4.32534e+06 2.48276e+06 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 11072.0167 17562.1347 7864.5541 3724.8795 -63.1821 10776.8684 0.0000 38205.6280 0.0000 89142.8993 0.0000 89142.8993 89142.8993 0.0000 LINE MINIMIZER BRACKET: DX 3.51581e-05 4.5945e-05 DU -46.0242 99.8386 DUDX -4.32534e+06 1.21995e+06 2.48276e+06 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 11074.3968 17566.0259 7846.4513 3726.0264 -63.1798 10780.9458 0.0000 38205.6330 0.0000 89136.2994 0.0000 89136.2994 89136.2994 0.0000 LINE MINIMIZER BRACKET: DX 2.66783e-05 8.47981e-06 DU -52.6241 6.59992 DUDX -4.32534e+06 267541 1.21995e+06 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 11075.1727 17567.2113 7842.4426 3726.5276 -63.1791 10782.2826 0.0000 38205.6345 0.0000 89136.0921 0.0000 89136.0921 89136.0921 0.0000 LINE MINIMIZER BRACKET: DX 2.40105e-05 2.66783e-06 DU -52.8314 0.207283 DUDX -4.32534e+06 -119171 267541 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 11074.9365 17566.8546 7843.5561 3726.3680 -63.1793 10781.8753 0.0000 38205.6341 0.0000 89136.0453 0.0000 89136.0453 89136.0453 0.0000 LINE MINIMIZER BRACKET: DX 8.07465e-07 1.86037e-06 DU -0.0468278 0.254111 DUDX -119171 2270.62 267541 LINE MINIMIZER REDUCING GRADIENT FROM 2.03761e+06 TO 2037.61 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 11018.8639 17489.8862 7929.9803 3722.6430 -63.2070 10731.1608 0.0000 38205.5054 0.0000 89034.8327 0.0000 89034.8327 89034.8327 0.0000 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 11010.0669 17422.9362 8357.5761 3737.3055 -63.2352 10708.6004 0.0000 38205.3836 0.0000 89378.6336 0.0000 89378.6336 89378.6336 0.0000 LINE MINIMIZER BRACKET: DX 0.000178967 0.000178967 DU -101.213 343.801 DUDX -2.03761e+06 776330 2.97907e+06 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 11030.2526 17511.1978 7865.2141 3721.6437 -63.1989 10742.9145 0.0000 38205.5419 0.0000 89013.5657 0.0000 89013.5657 89013.5657 0.0000 LINE MINIMIZER BRACKET: DX 0.000127197 5.17703e-05 DU -122.48 21.267 DUDX -2.03761e+06 36724 776330 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 11033.6539 17516.5573 7853.9311 3721.6425 -63.1969 10746.1631 0.0000 38205.5509 0.0000 89014.3018 0.0000 89014.3018 89014.3018 0.0000 LINE MINIMIZER BRACKET: DX 1.27197e-05 5.17703e-05 DU -0.736129 21.267 DUDX -153029 36724 776330 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 11030.8942 17512.2344 7862.8767 3721.6358 -63.1985 10743.5339 0.0000 38205.5436 0.0000 89013.5201 0.0000 89013.5201 89013.5201 0.0000 LINE MINIMIZER BRACKET: DX 1.02507e-05 2.46898e-06 DU -0.781717 0.0455882 DUDX -153029 149.078 36724 LINE MINIMIZER REDUCING GRADIENT FROM 2.80956e+06 TO 2809.56 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 10962.2864 17429.8507 7860.1069 3708.3647 -63.2279 10651.0269 0.0000 38205.3534 0.0000 88753.7612 0.0000 88753.7612 88753.7612 0.0000 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 10955.4873 17367.7257 7961.0853 3703.4172 -63.2577 10589.0687 0.0000 38205.1691 0.0000 88718.6956 0.0000 88718.6956 88718.6956 0.0000 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 11010.8404 17326.4115 8143.6615 3705.9600 -63.2879 10554.1649 0.0000 38204.9906 0.0000 88882.7409 0.0000 88882.7409 88882.7409 0.0000 LINE MINIMIZER BRACKET: DX 0.000136676 0.000136676 DU -35.0655 164.045 DUDX -1.04658e+06 500119 1.87601e+06 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 10950.8780 17385.9832 7917.6536 3704.1820 -63.2478 10606.4131 0.0000 38205.2295 0.0000 88707.0916 0.0000 88707.0916 88707.0916 0.0000 LINE MINIMIZER BRACKET: DX 9.15086e-05 4.51672e-05 DU -46.6696 11.6041 DUDX -1.04658e+06 10564.8 500119 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 10950.7697 17389.9570 7910.0021 3704.4392 -63.2458 10610.2948 0.0000 38205.2418 0.0000 88707.4587 0.0000 88707.4587 88707.4587 0.0000 LINE MINIMIZER BRACKET: DX 9.15086e-06 4.51672e-05 DU -0.367168 11.6041 DUDX -90933.4 10564.8 500119 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 10950.8538 17386.3930 7916.8377 3704.2072 -63.2476 10606.8118 0.0000 38205.2308 0.0000 88707.0866 0.0000 88707.0866 88707.0866 0.0000 LINE MINIMIZER BRACKET: DX 8.19722e-06 9.53637e-07 DU -0.372184 0.00501567 DUDX -90933.4 24.0988 10564.8 LINE MINIMIZER REDUCING GRADIENT FROM 3.4719e+06 TO 3471.9 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 10954.2061 17318.7118 7832.3334 3707.3838 -63.2754 10551.4968 0.0000 38205.0526 0.0000 88505.9092 0.0000 88505.9092 88505.9092 0.0000 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 11020.9952 17273.1634 7996.1723 3722.8492 -63.3027 10536.0755 0.0000 38204.8796 0.0000 88690.8325 0.0000 88690.8325 88690.8325 0.0000 LINE MINIMIZER BRACKET: DX 0.000119096 0.000119096 DU -201.177 184.923 DUDX -3.4719e+06 16853.9 3.007e+06 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 10951.0246 17324.5051 7828.6415 3706.4745 -63.2726 10555.2116 0.0000 38205.0702 0.0000 88507.6548 0.0000 88507.6548 88507.6548 0.0000 LINE MINIMIZER BRACKET: DX 1.19096e-05 0.000119096 DU -1.74559 184.923 DUDX -310977 16853.9 3.007e+06 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 10953.8594 17319.2812 7831.8508 3707.2873 -63.2751 10551.8504 0.0000 38205.0544 0.0000 88505.9084 0.0000 88505.9084 88505.9084 0.0000 LINE MINIMIZER BRACKET: DX 1.07186e-05 1.19096e-06 DU -1.74632 0.000732061 DUDX -310977 -15666.4 16853.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.27562e+06 TO 2275.62 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 10926.4658 17250.7021 7919.8753 3671.4562 -63.3419 10450.6955 0.0000 38204.9997 0.0000 88360.8528 0.0000 88360.8528 88360.8528 0.0000 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 10955.4824 17211.5055 8340.9649 3664.2536 -63.4077 10402.7330 0.0000 38204.9538 0.0000 88716.4856 0.0000 88716.4856 88716.4856 0.0000 LINE MINIMIZER BRACKET: DX 0.000193033 0.000193033 DU -145.056 355.633 DUDX -2.27562e+06 677075 2.90099e+06 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 10927.8230 17264.4008 7863.6314 3677.1057 -63.3262 10469.7437 0.0000 38205.0120 0.0000 88344.3904 0.0000 88344.3904 88344.3904 0.0000 LINE MINIMIZER BRACKET: DX 0.000147288 4.57457e-05 DU -161.518 16.4625 DUDX -2.27562e+06 35111 677075 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 10928.9357 17269.1539 7849.8666 3679.2928 -63.3211 10476.5145 0.0000 38205.0160 0.0000 88345.4585 0.0000 88345.4585 88345.4585 0.0000 LINE MINIMIZER BRACKET: DX 1.47288e-05 4.57457e-05 DU -1.06815 16.4625 DUDX -180868 35111 677075 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 10927.9820 17265.1648 7861.2373 3677.4499 -63.3253 10470.8267 0.0000 38205.0125 0.0000 88344.3478 0.0000 88344.3478 88344.3478 0.0000 LINE MINIMIZER BRACKET: DX 1.23264e-05 2.40235e-06 DU -1.1107 0.0425524 DUDX -180868 179.229 35111 LINE MINIMIZER REDUCING GRADIENT FROM 2.55176e+06 TO 2551.76 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 10897.8990 17224.8176 7910.1927 3656.9086 -63.3949 10402.5469 0.0000 38205.0906 0.0000 88234.0605 0.0000 88234.0605 88234.0605 0.0000 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 10929.9413 17222.4186 8314.7775 3657.1299 -63.4634 10402.0642 0.0000 38205.1862 0.0000 88668.0543 0.0000 88668.0543 88668.0543 0.0000 LINE MINIMIZER BRACKET: DX 0.000166608 0.000166608 DU -110.287 433.994 DUDX -2.55176e+06 1.11615e+06 4.02653e+06 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 10900.6091 17233.5319 7849.2949 3660.7915 -63.3731 10416.8638 0.0000 38205.0643 0.0000 88202.7824 0.0000 88202.7824 88202.7824 0.0000 LINE MINIMIZER BRACKET: DX 0.000114317 5.22914e-05 DU -141.565 31.2781 DUDX -2.55176e+06 59456 1.11615e+06 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 10902.0179 17235.9272 7841.0890 3661.9216 -63.3684 10420.8641 0.0000 38205.0587 0.0000 88203.5102 0.0000 88203.5102 88203.5102 0.0000 LINE MINIMIZER BRACKET: DX 1.14317e-05 5.22914e-05 DU -0.727756 31.2781 DUDX -187656 59456 1.11615e+06 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 10900.9224 17234.0943 7847.1363 3661.0547 -63.3720 10417.8012 0.0000 38205.0629 0.0000 88202.6999 0.0000 88202.6999 88202.6999 0.0000 LINE MINIMIZER BRACKET: DX 8.67137e-06 2.7603e-06 DU -0.810269 0.0825131 DUDX -187656 265.092 59456 LINE MINIMIZER REDUCING GRADIENT FROM 2.16103e+06 TO 2161.03 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 10855.9572 17204.3307 7829.7393 3656.6308 -63.4254 10349.0541 0.0000 38205.2144 0.0000 88037.5011 0.0000 88037.5011 88037.5011 0.0000 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 10874.1532 17210.1619 8070.8694 3675.2405 -63.4811 10327.3974 0.0000 38205.3839 0.0000 88299.7251 0.0000 88299.7251 88299.7251 0.0000 LINE MINIMIZER BRACKET: DX 0.000175736 0.000175736 DU -165.199 262.224 DUDX -2.16103e+06 260858 2.73188e+06 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 10857.7491 17205.8333 7819.3926 3656.0062 -63.4195 10354.2828 0.0000 38205.1971 0.0000 88035.0415 0.0000 88035.0415 88035.0415 0.0000 LINE MINIMIZER BRACKET: DX 0.000156649 1.90866e-05 DU -167.658 2.45956 DUDX -2.16103e+06 -2878.32 260858 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 10857.5364 17205.6641 7820.2904 3656.0564 -63.4201 10353.7352 0.0000 38205.1988 0.0000 88035.0611 0.0000 88035.0611 88035.0611 0.0000 LINE MINIMIZER BRACKET: DX 0.000156649 1.90866e-06 DU -167.658 0.0195744 DUDX -2.16103e+06 -2878.32 23425.6 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 10857.7255 17205.8145 7819.4895 3656.0115 -63.4196 10354.2225 0.0000 38205.1973 0.0000 88035.0412 0.0000 88035.0412 88035.0412 0.0000 LINE MINIMIZER BRACKET: DX 2.09143e-07 1.69952e-06 DU -0.000295986 0.0198704 DUDX -2878.32 3.18766 23425.6 LINE MINIMIZER REDUCING GRADIENT FROM 2.17542e+06 TO 2175.42 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 10815.4807 17180.0895 7785.9382 3662.1065 -63.4478 10322.4499 0.0000 38205.4284 0.0000 87908.0454 0.0000 87908.0454 87908.0454 0.0000 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 10813.4583 17175.4411 7983.3358 3683.6420 -63.4768 10320.6650 0.0000 38205.6735 0.0000 88118.7387 0.0000 88118.7387 88118.7387 0.0000 LINE MINIMIZER BRACKET: DX 0.000142774 0.000142774 DU -126.996 210.693 DUDX -2.17542e+06 358180 2.47627e+06 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 10819.0477 17182.4912 7775.5094 3660.2098 -63.4437 10325.1648 0.0000 38205.3944 0.0000 87904.3737 0.0000 87904.3737 87904.3737 0.0000 LINE MINIMIZER BRACKET: DX 0.00012228 2.04937e-05 DU -130.668 3.67177 DUDX -2.17542e+06 -1547.5 358180 LINE MINIMIZER REDUCING GRADIENT FROM 2.17897e+06 TO 2178.97 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 10759.4034 17154.3426 7762.5045 3653.3455 -63.5029 10297.2298 0.0000 38205.7247 0.0000 87769.0476 0.0000 87769.0476 87769.0476 0.0000 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 10742.7457 17153.2876 7961.2359 3663.8361 -63.5604 10299.3903 0.0000 38206.0697 0.0000 87963.0049 0.0000 87963.0049 87963.0049 0.0000 LINE MINIMIZER BRACKET: DX 0.000143773 0.000143773 DU -135.326 193.957 DUDX -2.17897e+06 207478 2.48751e+06 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 10763.4272 17155.9272 7754.2264 3653.2626 -63.4971 10298.6755 0.0000 38205.6911 0.0000 87767.7129 0.0000 87767.7129 87767.7129 0.0000 LINE MINIMIZER BRACKET: DX 0.000129396 1.43773e-05 DU -136.661 1.33462 DUDX -2.17897e+06 -21856.2 207478 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 10763.0055 17155.7565 7754.9587 3653.2631 -63.4977 10298.5174 0.0000 38205.6945 0.0000 87767.6980 0.0000 87767.6980 87767.6980 0.0000 LINE MINIMIZER BRACKET: DX 1.43773e-06 1.29396e-05 DU -0.0149138 1.34953 DUDX -21856.2 1089.54 207478 LINE MINIMIZER REDUCING GRADIENT FROM 1.46671e+06 TO 1466.71 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 10697.6713 17117.0156 7763.6715 3646.3286 -63.5676 10265.3486 0.0000 38206.1610 0.0000 87632.6290 0.0000 87632.6290 87632.6290 0.0000 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 10669.5895 17101.4254 7944.4466 3653.8717 -63.6355 10263.4147 0.0000 38206.6466 0.0000 87775.7591 0.0000 87775.7591 87775.7591 0.0000 LINE MINIMIZER BRACKET: DX 0.000196188 0.000196188 DU -135.069 143.13 DUDX -1.46671e+06 21734.5 1.43485e+06 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 10702.5353 17119.8472 7755.0214 3646.3674 -63.5607 10267.2707 0.0000 38206.1136 0.0000 87633.5949 0.0000 87633.5949 87633.5949 0.0000 LINE MINIMIZER BRACKET: DX 1.96188e-05 0.000196188 DU -0.965967 143.13 DUDX -120210 21734.5 1.43485e+06 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 10698.3919 17117.4342 7762.2351 3646.3252 -63.5665 10265.6227 0.0000 38206.1538 0.0000 87632.5964 0.0000 87632.5964 87632.5964 0.0000 LINE MINIMIZER BRACKET: DX 1.66147e-05 3.00406e-06 DU -0.998559 0.0325921 DUDX -120210 3.07843 21734.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.82161e+06 TO 1821.61 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 10673.9460 17053.6102 7777.2664 3629.8769 -63.6043 10235.0611 0.0000 38206.6442 0.0000 87512.8004 0.0000 87512.8004 87512.8004 0.0000 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 10683.2002 17010.2146 7967.3391 3626.6619 -63.6393 10233.4034 0.0000 38207.1523 0.0000 87664.3322 0.0000 87664.3322 87664.3322 0.0000 LINE MINIMIZER BRACKET: DX 0.000147884 0.000147884 DU -119.796 151.532 DUDX -1.82161e+06 118034 1.90317e+06 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 10674.8791 17059.0763 7767.7483 3630.9165 -63.6007 10236.8174 0.0000 38206.5944 0.0000 87512.4313 0.0000 87512.4313 87512.4313 0.0000 LINE MINIMIZER BRACKET: DX 0.000133095 1.47884e-05 DU -120.165 0.369162 DUDX -1.82161e+06 -68177.5 118034 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 10674.4986 17057.0521 7771.0238 3630.5205 -63.6020 10236.1412 0.0000 38206.6126 0.0000 87512.2468 0.0000 87512.2468 87512.2468 0.0000 LINE MINIMIZER BRACKET: DX 5.41243e-06 9.37592e-06 DU -0.184467 0.553629 DUDX -68177.5 15.3294 118034 LINE MINIMIZER REDUCING GRADIENT FROM 1.84169e+06 TO 1841.69 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 10676.0268 16989.6631 7776.2304 3619.2395 -63.6189 10211.2534 0.0000 38207.0809 0.0000 87415.8752 0.0000 87415.8752 87415.8752 0.0000 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 10709.4265 16940.0306 7968.3919 3621.2533 -63.6322 10212.2029 0.0000 38207.5667 0.0000 87595.2397 0.0000 87595.2397 87595.2397 0.0000 LINE MINIMIZER BRACKET: DX 0.000134532 0.000134532 DU -96.3716 179.365 DUDX -1.84169e+06 338340 2.29614e+06 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 10673.6458 16999.2849 7762.1213 3620.1438 -63.6165 10213.5532 0.0000 38207.0046 0.0000 87412.1372 0.0000 87412.1372 87412.1372 0.0000 LINE MINIMIZER BRACKET: DX 0.000112953 2.15787e-05 DU -100.11 3.73795 DUDX -1.84169e+06 7495.37 338340 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 10672.7255 17004.5030 7756.6885 3620.7547 -63.6151 10215.0176 0.0000 38206.9649 0.0000 87413.0389 0.0000 87413.0389 87413.0389 0.0000 LINE MINIMIZER BRACKET: DX 1.12953e-05 2.15787e-05 DU -0.901716 3.73795 DUDX -167399 7495.37 338340 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 10673.5437 16999.8011 7761.5172 3620.2007 -63.6163 10213.6916 0.0000 38207.0006 0.0000 87412.1386 0.0000 87412.1386 87412.1386 0.0000 LINE MINIMIZER BRACKET: DX 1.12953e-06 2.15787e-05 DU -0.00133775 3.73795 DUDX -9927.45 7495.37 338340 LINE MINIMIZER REDUCING GRADIENT FROM 1.76775e+06 TO 1767.75 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 10691.9212 16925.0528 7697.2009 3618.0838 -63.6037 10205.8701 0.0000 38207.5747 0.0000 87282.0998 0.0000 87282.0998 87282.0998 0.0000 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 10745.9183 16868.1877 7776.3668 3627.4786 -63.5862 10227.5164 0.0000 38208.1640 0.0000 87390.0455 0.0000 87390.0455 87390.0455 0.0000 LINE MINIMIZER BRACKET: DX 0.000142001 0.000142001 DU -130.039 107.946 DUDX -1.76775e+06 -94401.2 1.62425e+06 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 10695.7085 16918.5589 7698.5137 3618.5036 -63.6022 10206.6412 0.0000 38207.6330 0.0000 87281.9566 0.0000 87281.9566 87281.9566 0.0000 LINE MINIMIZER BRACKET: DX 1.42001e-05 0.000127801 DU -0.143137 108.089 DUDX -94401.2 74385.6 1.62425e+06 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 10693.9969 16921.3963 7697.7567 3618.3045 -63.6029 10206.2654 0.0000 38207.6073 0.0000 87281.7243 0.0000 87281.7243 87281.7243 0.0000 LINE MINIMIZER BRACKET: DX 7.94738e-06 6.25276e-06 DU -0.375498 0.232361 DUDX -94401.2 -46.0769 74385.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.31581e+06 TO 1315.81 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 10683.9240 16855.5765 7716.6019 3610.7279 -63.5782 10172.1457 0.0000 38208.3473 0.0000 87183.7450 0.0000 87183.7450 87183.7450 0.0000 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 10715.8174 16811.1168 7931.9899 3618.4646 -63.5494 10169.4586 0.0000 38209.1055 0.0000 87392.4035 0.0000 87392.4035 87392.4035 0.0000 LINE MINIMIZER BRACKET: DX 0.00019458 0.00019458 DU -97.9793 208.659 DUDX -1.31581e+06 284787 1.8558e+06 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 10682.6535 16865.8886 7698.5706 3610.9729 -63.5830 10176.0468 0.0000 38208.2123 0.0000 87178.7617 0.0000 87178.7617 87178.7617 0.0000 LINE MINIMIZER BRACKET: DX 0.000159434 3.51464e-05 DU -102.963 4.9833 DUDX -1.31581e+06 -1217.94 284787 LINE MINIMIZER REDUCING GRADIENT FROM 1.63683e+06 TO 1636.83 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 10654.8036 16808.7056 7736.2573 3600.7073 -63.5323 10131.0350 0.0000 38209.0575 0.0000 87077.0341 0.0000 87077.0341 87077.0341 0.0000 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 10668.7881 16773.3716 7956.8086 3602.0675 -63.4783 10113.0030 0.0000 38209.9190 0.0000 87260.4795 0.0000 87260.4795 87260.4795 0.0000 LINE MINIMIZER BRACKET: DX 0.000155619 0.000155619 DU -101.728 183.445 DUDX -1.63683e+06 289864 2.03597e+06 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 10656.3889 16816.0750 7717.9291 3601.5148 -63.5403 10136.2053 0.0000 38208.9267 0.0000 87073.4995 0.0000 87073.4995 87073.4995 0.0000 LINE MINIMIZER BRACKET: DX 0.000131716 2.39033e-05 DU -105.262 3.5346 DUDX -1.63683e+06 5244.4 289864 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 10657.6824 16820.3557 7709.7208 3602.0780 -63.5447 10139.3255 0.0000 38208.8546 0.0000 87074.4724 0.0000 87074.4724 87074.4724 0.0000 LINE MINIMIZER BRACKET: DX 1.31716e-05 2.39033e-05 DU -0.972913 3.5346 DUDX -153159 5244.4 289864 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 10656.5048 16816.4961 7717.0473 3601.5673 -63.5407 10136.5087 0.0000 38208.9194 0.0000 87073.5030 0.0000 87073.5030 87073.5030 0.0000 LINE MINIMIZER BRACKET: DX 1.31716e-06 2.39033e-05 DU -0.00347873 3.5346 DUDX -10548 5244.4 289864 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 10656.4271 16816.2149 7717.6344 3601.5322 -63.5404 10136.3060 0.0000 38208.9242 0.0000 87073.4983 0.0000 87073.4983 87073.4983 0.0000 LINE MINIMIZER BRACKET: DX 8.79158e-07 4.38002e-07 DU -0.00466561 0.00118688 DUDX -10548 -5.91557 5244.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.7052e+06 TO 1705.2 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 10632.6992 16780.1999 7686.0321 3607.2022 -63.4886 10113.8719 0.0000 38209.8548 0.0000 86966.3715 0.0000 86966.3715 86966.3715 0.0000 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 10647.9004 16763.9967 7792.8436 3623.4506 -63.4347 10117.0630 0.0000 38210.8003 0.0000 87092.6199 0.0000 87092.6199 87092.6199 0.0000 LINE MINIMIZER BRACKET: DX 0.000140187 0.000140187 DU -107.127 126.248 DUDX -1.7052e+06 92849.9 1.68088e+06 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 10633.3319 16782.9133 7682.6139 3606.1430 -63.4939 10114.9740 0.0000 38209.7610 0.0000 86966.2432 0.0000 86966.2432 86966.2432 0.0000 LINE MINIMIZER BRACKET: DX 0.000126168 1.40187e-05 DU -107.255 0.12833 DUDX -1.7052e+06 -74801.7 92849.9 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 10633.0020 16781.6801 7683.9635 3606.6017 -63.4916 10114.4515 0.0000 38209.8027 0.0000 86966.0100 0.0000 86966.0100 86966.0100 0.0000 LINE MINIMIZER BRACKET: DX 6.24507e-06 7.77361e-06 DU -0.233169 0.361499 DUDX -74801.7 70.6986 92849.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.58056e+06 TO 1580.56 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 10628.7513 16747.4862 7651.1097 3622.5096 -63.4672 10091.3473 0.0000 38210.8037 0.0000 86888.5407 0.0000 86888.5407 86888.5407 0.0000 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 10657.8171 16730.3482 7814.6649 3652.3596 -63.4427 10091.6883 0.0000 38211.8197 0.0000 87095.2551 0.0000 87095.2551 87095.2551 0.0000 LINE MINIMIZER BRACKET: DX 0.000141535 0.000141535 DU -77.4693 206.714 DUDX -1.58056e+06 464981 2.43764e+06 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 10626.8110 16753.8285 7641.0791 3617.6146 -63.4728 10094.5569 0.0000 38210.5725 0.0000 86880.9897 0.0000 86880.9897 86880.9897 0.0000 LINE MINIMIZER BRACKET: DX 0.00010903 3.25046e-05 DU -85.0203 7.55104 DUDX -1.58056e+06 -614.058 464981 LINE MINIMIZER REDUCING GRADIENT FROM 1.29327e+06 TO 1293.27 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 10621.1009 16706.0829 7646.1157 3621.3661 -63.4786 10047.2247 0.0000 38211.6490 0.0000 86790.0608 0.0000 86790.0608 86790.0608 0.0000 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 10646.8677 16674.5569 7804.4891 3636.1661 -63.4825 10021.0430 0.0000 38212.7387 0.0000 86932.3790 0.0000 86932.3790 86932.3790 0.0000 LINE MINIMIZER BRACKET: DX 0.000163957 0.000163957 DU -90.9289 142.318 DUDX -1.29327e+06 159287 1.5701e+06 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 10620.1913 16710.6032 7637.9084 3620.4067 -63.4780 10051.4451 0.0000 38211.5282 0.0000 86788.6049 0.0000 86788.6049 86788.6049 0.0000 LINE MINIMIZER BRACKET: DX 0.000145665 1.82918e-05 DU -92.3848 1.4559 DUDX -1.29327e+06 -144.377 159287 LINE MINIMIZER REDUCING GRADIENT FROM 1.52187e+06 TO 1521.87 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 10624.6231 16658.3908 7638.4607 3621.8545 -63.4693 9998.5196 0.0000 38212.6562 0.0000 86691.0357 0.0000 86691.0357 86691.0357 0.0000 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 10660.9832 16621.4353 7762.6706 3632.6655 -63.4601 9964.9659 0.0000 38213.7969 0.0000 86793.0574 0.0000 86793.0574 86793.0574 0.0000 LINE MINIMIZER BRACKET: DX 0.000136619 0.000136619 DU -97.5692 102.022 DUDX -1.52187e+06 34837.2 1.43692e+06 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 10622.7510 16662.9304 7632.5932 3621.2797 -63.4702 10002.9365 0.0000 38212.5429 0.0000 86691.5636 0.0000 86691.5636 86691.5636 0.0000 LINE MINIMIZER BRACKET: DX 1.36619e-05 0.000136619 DU -0.527899 102.022 DUDX -112321 34837.2 1.43692e+06 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 10624.1505 16659.4532 7636.9567 3621.7097 -63.4695 9999.5492 0.0000 38212.6294 0.0000 86690.9792 0.0000 86690.9792 86690.9792 0.0000 LINE MINIMIZER BRACKET: DX 1.04232e-05 3.23871e-06 DU -0.584407 0.056508 DUDX -112321 64.2707 34837.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.72594e+06 TO 1725.94 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 10638.5673 16607.1572 7642.3690 3621.6292 -63.4550 9950.9806 0.0000 38213.7909 0.0000 86611.0392 0.0000 86611.0392 86611.0392 0.0000 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 10681.4862 16570.6837 7796.3738 3633.0660 -63.4403 9924.8944 0.0000 38214.9675 0.0000 86758.0313 0.0000 86758.0313 86758.0313 0.0000 LINE MINIMIZER BRACKET: DX 0.000118428 0.000118428 DU -79.94 146.992 DUDX -1.72594e+06 320714 2.123e+06 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 10634.3317 16614.5234 7630.7740 3620.8295 -63.4573 9957.2876 0.0000 38213.6029 0.0000 86607.8918 0.0000 86607.8918 86607.8918 0.0000 LINE MINIMIZER BRACKET: DX 9.93555e-05 1.90723e-05 DU -83.0874 3.14739 DUDX -1.72594e+06 8326.68 320714 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 10632.4172 16618.5225 7626.3048 3620.5335 -63.4585 9960.8032 0.0000 38213.5050 0.0000 86608.6277 0.0000 86608.6277 86608.6277 0.0000 LINE MINIMIZER BRACKET: DX 9.93555e-06 1.90723e-05 DU -0.735925 3.14739 DUDX -156723 8326.68 320714 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 10634.1313 16614.9183 7630.2781 3620.7962 -63.4574 9957.6321 0.0000 38213.5930 0.0000 86607.8917 0.0000 86607.8917 86607.8917 0.0000 LINE MINIMIZER BRACKET: DX 8.942e-06 9.93555e-07 DU -0.736083 0.000157913 DUDX -156723 -8110.5 8326.68 LINE MINIMIZER REDUCING GRADIENT FROM 1.31932e+06 TO 1319.32 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 10625.6729 16572.2506 7623.1922 3617.8249 -63.4331 9925.9808 0.0000 38214.7846 0.0000 86516.2730 0.0000 86516.2730 86516.2730 0.0000 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 10644.5787 16544.8251 7747.2033 3623.4176 -63.4072 9916.4855 0.0000 38215.9886 0.0000 86629.0915 0.0000 86629.0915 86629.0915 0.0000 LINE MINIMIZER BRACKET: DX 0.000152644 0.000152644 DU -91.6187 112.819 DUDX -1.31932e+06 76790.9 1.38911e+06 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 10625.2999 16575.8341 7617.8616 3617.7365 -63.4356 9928.1649 0.0000 38214.6649 0.0000 86516.1264 0.0000 86516.1264 86516.1264 0.0000 LINE MINIMIZER BRACKET: DX 0.00013738 1.52644e-05 DU -91.7653 0.146613 DUDX -1.31932e+06 -57634.3 76790.9 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 10625.4264 16574.2797 7619.9845 3617.7638 -63.4345 9927.2018 0.0000 38214.7162 0.0000 86515.9379 0.0000 86515.9379 86515.9379 0.0000 LINE MINIMIZER BRACKET: DX 6.54198e-06 8.72244e-06 DU -0.188465 0.335078 DUDX -57634.3 13.8666 76790.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.32461e+06 TO 1324.61 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 10602.8339 16541.8972 7637.8348 3613.0416 -63.4243 9887.8660 0.0000 38215.9317 0.0000 86435.9809 0.0000 86435.9809 86435.9809 0.0000 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 10610.8619 16526.4628 7799.5136 3617.5201 -63.4129 9869.6407 0.0000 38217.1608 0.0000 86577.7471 0.0000 86577.7471 86577.7471 0.0000 LINE MINIMIZER BRACKET: DX 0.000149234 0.000149234 DU -79.9571 141.766 DUDX -1.32461e+06 220826 1.65707e+06 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 10604.2486 16545.5756 7625.9468 3613.1398 -63.4259 9892.3132 0.0000 38215.7534 0.0000 86433.5515 0.0000 86433.5515 86433.5515 0.0000 LINE MINIMIZER BRACKET: DX 0.000127456 2.17779e-05 DU -82.3864 2.42939 DUDX -1.32461e+06 1991.35 220826 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 10605.3773 16547.8952 7620.4395 3613.2894 -63.4268 9895.1228 0.0000 38215.6493 0.0000 86434.3466 0.0000 86434.3466 86434.3466 0.0000 LINE MINIMIZER BRACKET: DX 1.27456e-05 2.17779e-05 DU -0.79511 2.42939 DUDX -126850 1991.35 220826 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 10604.3515 16545.8020 7625.3477 3613.1517 -63.4260 9892.5873 0.0000 38215.7430 0.0000 86433.5571 0.0000 86433.5571 86433.5571 0.0000 LINE MINIMIZER BRACKET: DX 1.27456e-06 2.17779e-05 DU -0.0056544 2.42939 DUDX -10868.5 1991.35 220826 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 10604.2644 16545.6106 7625.8533 3613.1416 -63.4259 9892.3555 0.0000 38215.7517 0.0000 86433.5512 0.0000 86433.5512 86433.5512 0.0000 LINE MINIMIZER BRACKET: DX 1.07713e-06 1.97434e-07 DU -0.00592837 0.000273967 DUDX -10868.5 -0.328162 1991.35 LINE MINIMIZER REDUCING GRADIENT FROM 1.17816e+06 TO 1178.16 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 10581.4109 16511.0381 7632.4013 3613.0725 -63.4078 9849.2830 0.0000 38216.8984 0.0000 86340.6963 0.0000 86340.6963 86340.6963 0.0000 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 10588.1938 16494.1786 7750.7876 3622.6490 -63.3874 9827.1336 0.0000 38218.0603 0.0000 86437.6155 0.0000 86437.6155 86437.6155 0.0000 LINE MINIMIZER BRACKET: DX 0.00016155 0.00016155 DU -92.8549 96.9192 DUDX -1.17816e+06 8117.89 1.19397e+06 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 10582.3810 16513.6987 7626.7545 3612.6485 -63.4097 9852.6592 0.0000 38216.7831 0.0000 86341.5154 0.0000 86341.5154 86341.5154 0.0000 LINE MINIMIZER BRACKET: DX 1.6155e-05 0.00016155 DU -0.819044 96.9192 DUDX -109460 8117.89 1.19397e+06 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 10581.4946 16511.2962 7631.7861 3613.0257 -63.4080 9849.6112 0.0000 38216.8869 0.0000 86340.6928 0.0000 86340.6928 86340.6928 0.0000 LINE MINIMIZER BRACKET: DX 1.45395e-05 1.6155e-06 DU -0.822567 0.00352305 DUDX -109460 -3652.85 8117.89 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 10581.4681 16511.2152 7631.9775 3613.0402 -63.4079 9849.5082 0.0000 38216.8905 0.0000 86340.6919 0.0000 86340.6919 86340.6919 0.0000 LINE MINIMIZER BRACKET: DX 5.0579e-07 1.10971e-06 DU -0.000920241 0.00444329 DUDX -3652.85 32.0989 8117.89 LINE MINIMIZER REDUCING GRADIENT FROM 1.43117e+06 TO 1431.17 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 10574.5419 16484.0004 7617.9660 3616.7850 -63.3728 9827.9313 0.0000 38217.9716 0.0000 86275.8234 0.0000 86275.8234 86275.8234 0.0000 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 10592.2185 16470.4537 7750.6160 3630.5245 -63.3341 9826.3374 0.0000 38219.0680 0.0000 86425.8840 0.0000 86425.8840 86425.8840 0.0000 LINE MINIMIZER BRACKET: DX 0.000126086 0.000126086 DU -64.8685 150.061 DUDX -1.43117e+06 346718 2.02361e+06 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 10573.9765 16488.3909 7608.7110 3615.2149 -63.3802 9830.7097 0.0000 38217.7529 0.0000 86271.3757 0.0000 86271.3757 86271.3757 0.0000 LINE MINIMIZER BRACKET: DX 0.000100705 2.53812e-05 DU -69.3162 4.44776 DUDX -1.43117e+06 3294.15 346718 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 10574.0271 16490.2856 7606.6981 3614.7053 -63.3831 9832.0337 0.0000 38217.6661 0.0000 86272.0329 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86178.0490 0.0000 86178.0490 86178.0490 0.0000 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 10587.4595 16443.6755 7637.5576 3631.6912 -63.3862 9774.3544 0.0000 38219.8627 0.0000 86231.2147 0.0000 86231.2147 86231.2147 0.0000 LINE MINIMIZER BRACKET: DX 0.000146829 0.000146829 DU -93.3262 53.1657 DUDX -1.1562e+06 -135369 857078 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 10571.0295 16455.8673 7581.6191 3621.1542 -63.3844 9791.4714 0.0000 38218.9437 0.0000 86176.7007 0.0000 86176.7007 86176.7007 0.0000 LINE MINIMIZER BRACKET: DX 1.99775e-05 0.000126852 DU -1.34825 54.5139 DUDX -135369 382.697 857078 LINE MINIMIZER REDUCING GRADIENT FROM 1.32572e+06 TO 1325.72 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 10575.5580 16421.5260 7569.7303 3622.0143 -63.3964 9750.9430 0.0000 38219.9875 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ENERGY: 1649 10577.3235 16394.0311 7563.1865 3620.9726 -63.3902 9723.1641 0.0000 38220.7935 0.0000 86036.0812 0.0000 86036.0812 86036.0812 0.0000 LINE MINIMIZER BRACKET: DX 6.1341e-05 1.86777e-05 DU -60.2781 5.91208 DUDX -2.06609e+06 29992.8 594887 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 10576.7124 16396.4688 7559.5637 3620.8376 -63.3909 9725.5909 0.0000 38220.7132 0.0000 86036.4956 0.0000 86036.4956 86036.4956 0.0000 LINE MINIMIZER BRACKET: DX 6.1341e-06 1.86777e-05 DU -0.414393 5.91208 DUDX -165904 29992.8 594887 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 10577.2232 16394.4015 7562.5706 3620.9485 -63.3903 9723.5323 0.0000 38220.7812 0.0000 86036.0671 0.0000 86036.0671 86036.0671 0.0000 LINE MINIMIZER BRACKET: DX 5.19109e-06 9.43013e-07 DU -0.428563 0.0141696 DUDX -165904 195.559 29992.8 LINE MINIMIZER 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85847.5925 0.0000 LINE MINIMIZER BRACKET: DX 4.68002e-05 9.29567e-05 DU -6.66322 26.2945 DUDX -284853 42.4161 565872 LINE MINIMIZER REDUCING GRADIENT FROM 1.35742e+06 TO 1357.42 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 10509.0847 16271.0814 7590.6907 3632.5668 -63.3952 9600.6179 0.0000 38224.6181 0.0000 85765.2644 0.0000 85765.2644 85765.2644 0.0000 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 10500.3821 16256.2618 7657.8883 3648.1415 -63.3975 9598.0530 0.0000 38225.8467 0.0000 85823.1759 0.0000 85823.1759 85823.1759 0.0000 LINE MINIMIZER BRACKET: DX 0.000118432 0.000118432 DU -82.3281 57.9115 DUDX -1.35742e+06 -100111 1.07474e+06 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 10507.3578 16268.9912 7593.6295 3633.8453 -63.3955 9599.6117 0.0000 38224.7402 0.0000 85764.7802 0.0000 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70.3572 DUDX -1.21201e+06 -65645.2 1.08659e+06 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 10480.6756 16240.8173 7576.2105 3638.8891 -63.3948 9576.9968 0.0000 38226.2636 0.0000 85676.4581 0.0000 85676.4581 85676.4581 0.0000 LINE MINIMIZER BRACKET: DX 1.38073e-05 0.000124265 DU -0.113715 70.4709 DUDX -65645.2 49168.6 1.08659e+06 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 10481.2868 16241.6019 7574.6369 3638.5136 -63.3949 9577.4654 0.0000 38226.2030 0.0000 85676.3127 0.0000 85676.3127 85676.3127 0.0000 LINE MINIMIZER BRACKET: DX 7.89411e-06 5.91316e-06 DU -0.259148 0.145433 DUDX -65645.2 -4.8531 49168.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.20046e+06 TO 1200.46 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 10442.5167 16219.5697 7573.3229 3649.6496 -63.4076 9532.4968 0.0000 38227.8775 0.0000 85582.0256 0.0000 85582.0256 85582.0256 0.0000 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 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-4.878 68695.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.50601e+06 TO 1506.01 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 10416.0994 16196.5995 7572.8814 3654.6457 -63.3958 9466.3829 0.0000 38229.8649 0.0000 85473.0779 0.0000 85473.0779 85473.0779 0.0000 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 10418.0100 16195.6619 7664.9476 3667.1270 -63.3835 9424.0652 0.0000 38231.8080 0.0000 85538.2362 0.0000 85538.2362 85538.2362 0.0000 LINE MINIMIZER BRACKET: DX 0.000131124 0.000131124 DU -108.803 65.1583 DUDX -1.50601e+06 -169173 1.16677e+06 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 10414.8188 16195.2835 7579.3072 3655.7779 -63.3943 9459.7602 0.0000 38230.1103 0.0000 85471.6637 0.0000 85471.6637 85471.6637 0.0000 LINE MINIMIZER BRACKET: DX 1.66511e-05 0.000114472 DU -1.41428 66.5726 DUDX -169173 -655.267 1.16677e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.35278e+06 TO 1352.78 PRESSURE: 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38232.2346 0.0000 85364.8373 0.0000 85364.8373 85364.8373 0.0000 LINE MINIMIZER BRACKET: DX 2.385e-06 1.32209e-05 DU -0.0242808 0.745393 DUDX -20340.8 -12.2134 112805 LINE MINIMIZER REDUCING GRADIENT FROM 1.78284e+06 TO 1782.84 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 10392.1984 16117.9720 7602.4017 3652.0505 -63.3582 9355.9141 0.0000 38234.3602 0.0000 85291.5386 0.0000 85291.5386 85291.5386 0.0000 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 10409.1603 16102.5154 7788.8629 3666.2626 -63.3580 9328.3682 0.0000 38236.5125 0.0000 85468.3239 0.0000 85468.3239 85468.3239 0.0000 LINE MINIMIZER BRACKET: DX 0.000118393 0.000118393 DU -73.2987 176.785 DUDX -1.78284e+06 504966 2.40453e+06 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 10392.0868 16124.3788 7582.1180 3650.3756 -63.3585 9365.0558 0.0000 38233.8802 0.0000 85284.5367 0.0000 85284.5367 85284.5367 0.0000 LINE MINIMIZER BRACKET: DX 9.18001e-05 2.65925e-05 DU -80.3006 7.0019 DUDX -1.78284e+06 17395.5 504966 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 10392.3587 16126.8375 7577.2198 3649.9367 -63.3586 9368.4642 0.0000 38233.7150 0.0000 85285.1732 0.0000 85285.1732 85285.1732 0.0000 LINE MINIMIZER BRACKET: DX 9.18001e-06 2.65925e-05 DU -0.636503 7.0019 DUDX -156477 17395.5 504966 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 10392.1069 16124.6197 7581.5769 3650.3283 -63.3585 9365.3918 0.0000 38233.8638 0.0000 85284.5288 0.0000 85284.5288 85284.5288 0.0000 LINE MINIMIZER BRACKET: DX 8.2594e-06 9.20609e-07 DU -0.644425 0.00792164 DUDX -156477 76.3348 17395.5 LINE MINIMIZER REDUCING GRADIENT FROM 2.16458e+06 TO 2164.58 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 10377.6643 16096.5174 7585.0290 3655.5041 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-0.530135 3.50233 DUDX -161671 28440.9 400006 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 10378.2626 16100.0815 7573.2746 3653.7133 -63.3646 9327.7412 0.0000 38235.5934 0.0000 85205.3021 0.0000 85205.3021 85205.3021 0.0000 LINE MINIMIZER BRACKET: DX 6.80331e-06 1.20275e-06 DU -0.547265 0.0171302 DUDX -161671 187.678 28440.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.57799e+06 TO 1577.99 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 10351.2975 16069.1682 7561.8684 3653.7293 -63.3678 9287.9508 0.0000 38237.6944 0.0000 85098.3407 0.0000 85098.3407 85098.3407 0.0000 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 10355.3391 16059.9533 7662.9034 3662.8514 -63.3698 9272.2777 0.0000 38239.8168 0.0000 85189.7718 0.0000 85189.7718 85189.7718 0.0000 LINE MINIMIZER BRACKET: DX 0.000130187 0.000130187 DU -106.961 91.4311 DUDX -1.57799e+06 -55689.1 1.45327e+06 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 10350.2885 16067.2734 7566.9977 3654.2263 -63.3681 9285.2849 0.0000 38237.9057 0.0000 85098.6085 0.0000 85098.6085 85098.6085 0.0000 LINE MINIMIZER BRACKET: DX 0.000130187 1.30187e-05 DU -106.961 0.267747 DUDX -1.57799e+06 -55689.1 96775.2 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 10350.8931 16068.4512 7563.6108 3653.9002 -63.3679 9286.9495 0.0000 38237.7715 0.0000 85098.2084 0.0000 85098.2084 85098.2084 0.0000 LINE MINIMIZER BRACKET: DX 4.75378e-06 8.26496e-06 DU -0.132307 0.400054 DUDX -55689.1 13.8881 96775.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.47041e+06 TO 1470.41 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 10323.6501 16038.1209 7562.6858 3650.4013 -63.3543 9247.9958 0.0000 38239.8840 0.0000 84999.3835 0.0000 84999.3835 84999.3835 0.0000 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 10327.5884 16029.4186 7677.8087 3656.8392 -63.3403 9230.9684 0.0000 38242.0189 0.0000 85101.3020 0.0000 85101.3020 85101.3020 0.0000 LINE MINIMIZER BRACKET: DX 0.000138988 0.000138988 DU -98.8249 101.918 DUDX -1.47041e+06 24071.3 1.44558e+06 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 10324.9880 16040.1786 7557.3339 3650.3073 -63.3557 9250.9215 0.0000 38239.6717 0.0000 85000.0454 0.0000 85000.0454 85000.0454 0.0000 LINE MINIMIZER BRACKET: DX 1.38988e-05 0.000138988 DU -0.661835 101.918 DUDX -119535 24071.3 1.44558e+06 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 10323.8530 16038.4512 7561.7071 3650.3786 -63.3545 9248.4717 0.0000 38239.8483 0.0000 84999.3553 0.0000 84999.3553 84999.3553 0.0000 LINE MINIMIZER BRACKET: DX 1.15654e-05 2.33342e-06 DU -0.690048 0.0282131 DUDX -119535 55.0338 24071.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.55937e+06 TO 1559.37 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 10316.5676 16009.3850 7570.3247 3646.4928 -63.3268 9194.8163 0.0000 38241.9910 0.0000 84916.2506 0.0000 84916.2506 84916.2506 0.0000 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 10337.0958 16000.7682 7721.1832 3653.2164 -63.2985 9163.3682 0.0000 38244.1547 0.0000 85056.4881 0.0000 85056.4881 85056.4881 0.0000 LINE MINIMIZER BRACKET: DX 0.000131164 0.000131164 DU -83.1047 140.237 DUDX -1.55937e+06 248024 1.85298e+06 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 10315.9359 16012.2436 7559.9742 3646.3744 -63.3307 9201.0370 0.0000 38241.6884 0.0000 84913.9229 0.0000 84913.9229 84913.9229 0.0000 LINE MINIMIZER BRACKET: DX 0.000112714 1.84501e-05 DU -85.4325 2.32772 DUDX -1.55937e+06 3698.54 248024 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 10315.8190 16014.1886 7555.0921 3646.4069 -63.3331 9205.0522 0.0000 38241.5036 0.0000 84914.7294 0.0000 84914.7294 84914.7294 0.0000 LINE MINIMIZER BRACKET: DX 1.12714e-05 1.84501e-05 DU -0.806532 2.32772 DUDX -146969 3698.54 248024 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 10315.9150 16012.4314 7559.4365 3646.3741 -63.3309 9201.4312 0.0000 38241.6699 0.0000 84913.9272 0.0000 84913.9272 84913.9272 0.0000 LINE MINIMIZER BRACKET: DX 1.12714e-06 1.84501e-05 DU -0.00431955 2.32772 DUDX -11327.4 3698.54 248024 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 10315.9306 16012.2896 7559.8412 3646.3743 -63.3307 9201.1336 0.0000 38241.6839 0.0000 84913.9223 0.0000 84913.9223 84913.9223 0.0000 LINE MINIMIZER BRACKET: DX 8.5036e-07 2.7678e-07 DU -0.00484633 0.000526776 DUDX -11327.4 9.65231 3698.54 LINE MINIMIZER REDUCING GRADIENT FROM 1.7663e+06 TO 1766.3 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 10294.5946 15975.9614 7542.4102 3642.7147 -63.2834 9157.4114 0.0000 38243.8481 0.0000 84793.6569 0.0000 84793.6569 84793.6569 0.0000 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 10299.8406 15960.2168 7615.8222 3648.6777 -63.2342 9134.7769 0.0000 38246.0315 0.0000 84842.1314 0.0000 84842.1314 84842.1314 0.0000 LINE MINIMIZER BRACKET: DX 0.000116083 0.000116083 DU -120.265 48.4745 DUDX -1.7663e+06 -311307 1.14783e+06 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 10293.4423 15970.8731 7550.4684 3643.1932 -63.2731 9150.7729 0.0000 38244.3128 0.0000 84789.7895 0.0000 84789.7895 84789.7895 0.0000 LINE MINIMIZER BRACKET: DX 2.47893e-05 9.12936e-05 DU -3.86738 52.3419 DUDX -311307 -613.031 1.14783e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.43908e+06 TO 1439.08 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 10268.6968 15936.8888 7543.0177 3638.5729 -63.2454 9102.3884 0.0000 38246.5300 0.0000 84672.8491 0.0000 84672.8491 84672.8491 0.0000 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 10269.7229 15922.5739 7634.5060 3642.3394 -63.2163 9076.6526 0.0000 38248.7665 0.0000 84731.3450 0.0000 84731.3450 84731.3450 0.0000 LINE MINIMIZER BRACKET: DX 0.000143098 0.000143098 DU -116.94 58.4959 DUDX -1.43908e+06 -199874 1.00992e+06 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 10267.0524 15933.1881 7551.4268 3638.6212 -63.2407 9096.5795 0.0000 38246.8960 0.0000 84670.5232 0.0000 84670.5232 84670.5232 0.0000 LINE MINIMIZER BRACKET: DX 2.34955e-05 0.000119602 DU -2.32593 60.8218 DUDX -199874 1714.97 1.00992e+06 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 10267.1854 15933.5343 7550.4659 3638.6062 -63.2412 9097.1328 0.0000 38246.8593 0.0000 84670.5427 0.0000 84670.5427 84670.5427 0.0000 LINE MINIMIZER BRACKET: DX 2.34955e-06 0.000119602 DU -0.0195297 60.8218 DUDX -18399.7 1714.97 1.00992e+06 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 10267.0654 15933.2225 7551.3295 3638.6196 -63.2408 9096.6345 0.0000 38246.8923 0.0000 84670.5230 0.0000 84670.5230 84670.5230 0.0000 LINE MINIMIZER BRACKET: DX 2.1146e-06 2.34955e-07 DU -0.0197324 0.000202635 DUDX -18399.7 -296.046 1714.97 LINE MINIMIZER REDUCING GRADIENT FROM 2.01838e+06 TO 2018.38 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 10248.7289 15902.6036 7538.4615 3630.6447 -63.2197 9056.7011 0.0000 38249.1623 0.0000 84563.0823 0.0000 84563.0823 84563.0823 0.0000 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 10259.3472 15891.5713 7622.8119 3632.1548 -63.1969 9042.3275 0.0000 38251.4531 0.0000 84636.4689 0.0000 84636.4689 84636.4689 0.0000 LINE MINIMIZER BRACKET: DX 0.000102468 0.000102468 DU -107.441 73.3866 DUDX -2.01838e+06 -129421 1.53642e+06 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 10248.4593 15900.6120 7542.9325 3630.3833 -63.2175 9054.0918 0.0000 38249.3905 0.0000 84562.6518 0.0000 84562.6518 84562.6518 0.0000 LINE MINIMIZER BRACKET: DX 1.02468e-05 9.22215e-05 DU -0.43054 73.8171 DUDX -129421 45005.1 1.53642e+06 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 10248.5012 15901.1082 7541.6854 3630.4419 -63.2181 9054.7420 0.0000 38249.3314 0.0000 84562.5919 0.0000 84562.5919 84562.5919 0.0000 LINE MINIMIZER BRACKET: DX 7.59716e-06 2.64967e-06 DU -0.490425 0.0598846 DUDX -129421 108.345 45005.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.5534e+06 TO 1553.4 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 10235.1520 15865.9045 7517.3520 3644.0694 -63.2264 9015.3080 0.0000 38251.6391 0.0000 84466.1987 0.0000 84466.1987 84466.1987 0.0000 PRESSURE: 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1512.75 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 10231.0636 15822.9911 7509.4602 3656.7018 -63.2642 8944.7369 0.0000 38253.8831 0.0000 84355.5726 0.0000 84355.5726 84355.5726 0.0000 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 10259.2889 15799.6133 7618.5380 3679.7509 -63.2976 8898.1476 0.0000 38256.2555 0.0000 84448.2967 0.0000 84448.2967 84448.2967 0.0000 LINE MINIMIZER BRACKET: DX 0.000141332 0.000141332 DU -110.416 92.7241 DUDX -1.51275e+06 -49275.2 1.35167e+06 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 10232.4138 15819.7143 7515.3978 3658.5834 -63.2677 8938.9273 0.0000 38254.1192 0.0000 84355.8882 0.0000 84355.8882 84355.8882 0.0000 LINE MINIMIZER BRACKET: DX 0.000141332 1.41332e-05 DU -110.416 0.315525 DUDX -1.51275e+06 -49275.2 93791.9 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 10231.4918 15821.8402 7511.3741 3657.3384 -63.2654 8942.7094 0.0000 38253.9644 0.0000 84355.4530 0.0000 84355.4530 84355.4530 0.0000 LINE MINIMIZER BRACKET: DX 4.86324e-06 9.27e-06 DU -0.119655 0.43518 DUDX -49275.2 48.6973 93791.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.56379e+06 TO 1563.79 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 10226.3142 15768.9481 7527.9866 3653.3464 -63.2702 8862.5402 0.0000 38256.2794 0.0000 84232.1447 0.0000 84232.1447 84232.1447 0.0000 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 10253.2678 15737.6137 7628.8664 3656.6416 -63.2713 8806.2369 0.0000 38258.6222 0.0000 84277.9773 0.0000 84277.9773 84277.9773 0.0000 LINE MINIMIZER BRACKET: DX 0.000135508 0.000135508 DU -123.308 45.8327 DUDX -1.56379e+06 -280223 952307 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 10229.5921 15759.9450 7543.7040 3653.4646 -63.2708 8847.6314 0.0000 38256.8078 0.0000 84227.8740 0.0000 84227.8740 84227.8740 0.0000 LINE MINIMIZER BRACKET: DX 3.06998e-05 0.000104809 DU -4.27065 50.1033 DUDX -280223 1677.63 952307 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 10229.1901 15760.7954 7541.9396 3653.4360 -63.2708 8849.0668 0.0000 38256.7549 0.0000 84227.9120 0.0000 84227.9120 84227.9120 0.0000 LINE MINIMIZER BRACKET: DX 3.06998e-06 0.000104809 DU -0.0380078 50.1033 DUDX -26425 1677.63 952307 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 10229.5512 15760.0296 7543.5256 3653.4616 -63.2708 8847.7743 0.0000 38256.8026 0.0000 84227.8740 0.0000 84227.8740 84227.8740 0.0000 LINE MINIMIZER BRACKET: DX 2.76298e-06 3.06998e-07 DU -0.038011 3.17788e-06 DUDX -26425 -1131.76 1677.63 LINE MINIMIZER REDUCING GRADIENT FROM 1.87662e+06 TO 1876.62 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 10237.2816 15713.7716 7520.5189 3650.3264 -63.2374 8788.6281 0.0000 38259.0934 0.0000 84106.3826 0.0000 84106.3826 84106.3826 0.0000 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 10275.3095 15689.3222 7584.0610 3655.5098 -63.2005 8754.2365 0.0000 38261.4110 0.0000 84156.6496 0.0000 84156.6496 84156.6496 0.0000 LINE MINIMIZER BRACKET: DX 0.000111161 0.000111161 DU -121.491 50.267 DUDX -1.87662e+06 -332575 1.25268e+06 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 10242.7889 15706.7681 7526.5974 3650.7184 -63.2299 8779.1847 0.0000 38259.5822 0.0000 84102.4098 0.0000 84102.4098 84102.4098 0.0000 LINE MINIMIZER BRACKET: DX 2.35543e-05 8.76072e-05 DU -3.9728 54.2398 DUDX -332575 -4137.74 1.25268e+06 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 10245.1851 15704.4132 7529.8574 3650.9601 -63.2270 8775.9593 0.0000 38259.7644 0.0000 84102.9125 0.0000 84102.9125 84102.9125 0.0000 LINE MINIMIZER BRACKET: DX 2.35543e-05 8.76072e-06 DU -3.9728 0.502673 DUDX -332575 -4137.74 118948 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 10243.0201 15706.5265 7526.8989 3650.7403 -63.2296 8778.8551 0.0000 38259.6004 0.0000 84102.4116 0.0000 84102.4116 84102.4116 0.0000 LINE MINIMIZER BRACKET: DX 2.35543e-05 8.76072e-07 DU -3.9728 0.00181534 DUDX -332575 -4137.74 8149.44 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 10242.8657 15706.6875 7526.6972 3650.7256 -63.2298 8779.0747 0.0000 38259.5883 0.0000 84102.4093 0.0000 84102.4093 84102.4093 0.0000 LINE MINIMIZER BRACKET: DX 2.9187e-07 5.84202e-07 DU -0.00050141 0.00231675 DUDX -4137.74 -44.6898 8149.44 LINE MINIMIZER REDUCING GRADIENT FROM 1.50899e+06 TO 1508.99 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 10235.4808 15670.9422 7519.0038 3652.8926 -63.2011 8727.0891 0.0000 38261.8744 0.0000 84004.0818 0.0000 84004.0818 84004.0818 0.0000 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 10254.5073 15655.2850 7638.2225 3664.2166 -63.1678 8699.8613 0.0000 38264.1904 0.0000 84113.1152 0.0000 84113.1152 84113.1152 0.0000 LINE MINIMIZER BRACKET: DX 0.000135158 0.000135158 DU -98.3275 109.033 DUDX -1.50899e+06 34486.8 1.58316e+06 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 10235.0378 15673.6130 7514.0769 3652.2672 -63.2042 8731.2171 0.0000 38261.6444 0.0000 84004.6523 0.0000 84004.6523 84004.6523 0.0000 LINE MINIMIZER BRACKET: DX 1.35158e-05 0.000135158 DU -0.570541 109.033 DUDX -118886 34486.8 1.58316e+06 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 10235.3582 15671.5251 7517.7854 3652.7440 -63.2018 8727.9958 0.0000 38261.8227 0.0000 84004.0294 0.0000 84004.0294 84004.0294 0.0000 LINE MINIMIZER BRACKET: DX 1.04772e-05 3.03859e-06 DU -0.62289 0.0523493 DUDX -118886 -10.0692 34486.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.57918e+06 TO 1579.18 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 10219.2279 15631.6458 7496.5807 3665.3851 -63.2053 8671.8582 0.0000 38264.1215 0.0000 83885.6140 0.0000 83885.6140 83885.6140 0.0000 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 10230.8348 15611.3904 7559.6012 3685.8741 -63.2058 8639.1004 0.0000 38266.4487 0.0000 83930.0439 0.0000 83930.0439 83930.0439 0.0000 LINE MINIMIZER BRACKET: DX 0.000126422 0.000126422 DU -118.415 44.4299 DUDX -1.57918e+06 -296734 999924 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 10219.4314 15625.2789 7503.5396 3669.3838 -63.2057 8662.2363 0.0000 38264.6516 0.0000 83881.3160 0.0000 83881.3160 83881.3160 0.0000 LINE MINIMIZER BRACKET: DX 2.8938e-05 9.74842e-05 DU -4.29794 48.7278 DUDX -296734 -227.836 999924 LINE MINIMIZER REDUCING GRADIENT FROM 2.28321e+06 TO 2283.21 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 10213.2500 15583.0368 7499.3781 3665.4070 -63.1974 8613.8400 0.0000 38266.9805 0.0000 83778.6949 0.0000 83778.6949 83778.6949 0.0000 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 10232.3481 15559.5697 7584.5649 3668.8026 -63.1867 8587.5538 0.0000 38269.3408 0.0000 83838.9931 0.0000 83838.9931 83838.9931 0.0000 LINE MINIMIZER BRACKET: DX 8.67648e-05 8.67648e-05 DU -102.621 60.2983 DUDX -2.28321e+06 -189543 1.53629e+06 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 10214.0831 15579.6140 7504.7463 3665.4330 -63.1963 8609.9460 0.0000 38267.2319 0.0000 83777.8580 0.0000 83777.8580 83777.8580 0.0000 LINE MINIMIZER BRACKET: DX 9.29651e-06 7.74682e-05 DU -0.83689 61.1352 DUDX -189543 8849.26 1.53629e+06 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 10213.9867 15579.9465 7504.1647 3665.4266 -63.1964 8610.3240 0.0000 38267.2067 0.0000 83777.8588 0.0000 83777.8588 83777.8588 0.0000 LINE MINIMIZER BRACKET: DX 9.29651e-07 7.74682e-05 DU -0.000863897 61.1352 DUDX -10817.9 8849.26 1.53629e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.00848e+06 TO 2008.48 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 10211.5930 15534.5326 7476.9050 3667.7252 -63.1847 8566.5204 0.0000 38269.5569 0.0000 83663.6485 0.0000 83663.6485 83663.6485 0.0000 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 10232.0909 15508.7141 7532.1344 3676.9780 -63.1704 8544.9712 0.0000 38271.9367 0.0000 83703.6550 0.0000 83703.6550 83703.6550 0.0000 LINE MINIMIZER BRACKET: DX 9.88685e-05 9.88685e-05 DU -114.21 40.0065 DUDX -2.00848e+06 -359334 1.14886e+06 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 10214.3494 15526.6854 7482.8851 3669.2965 -63.1815 8559.4094 0.0000 38270.1140 0.0000 83659.5583 0.0000 83659.5583 83659.5583 0.0000 LINE MINIMIZER BRACKET: DX 2.32512e-05 7.56173e-05 DU -4.09024 44.0967 DUDX -359334 6277.5 1.14886e+06 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 10214.0168 15527.4212 7482.0843 3669.1223 -63.1818 8560.0648 0.0000 38270.0582 0.0000 83659.5858 0.0000 83659.5858 83659.5858 0.0000 LINE MINIMIZER BRACKET: DX 2.32512e-06 7.56173e-05 DU -0.0275157 44.0967 DUDX -29958.1 6277.5 1.14886e+06 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 10214.2908 15526.8121 7482.7432 3669.2660 -63.1816 8559.5221 0.0000 38270.1043 0.0000 83659.5570 0.0000 83659.5570 83659.5570 0.0000 LINE MINIMIZER BRACKET: DX 1.92218e-06 4.02945e-07 DU -0.0288042 0.00128854 DUDX -29958.1 2.91025 6277.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.77476e+06 TO 1774.76 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 10191.8328 15492.6722 7470.2978 3677.8686 -63.1844 8502.0749 0.0000 38272.4904 0.0000 83544.0522 0.0000 83544.0522 83544.0522 0.0000 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 10191.5785 15479.1754 7538.2367 3692.8739 -63.1841 8466.4864 0.0000 38274.9077 0.0000 83580.0746 0.0000 83580.0746 83580.0746 0.0000 LINE MINIMIZER BRACKET: DX 0.000111522 0.000111522 DU -115.505 36.0224 DUDX -1.77476e+06 -353942 996676 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 10189.6149 15487.1473 7480.3900 3681.1752 -63.1846 8490.6465 0.0000 38273.1194 0.0000 83538.9086 0.0000 83538.9086 83538.9086 0.0000 LINE MINIMIZER BRACKET: DX 2.91546e-05 8.23674e-05 DU -5.14357 41.166 DUDX -353942 926.026 996676 LINE MINIMIZER REDUCING GRADIENT FROM 1.60775e+06 TO 1607.75 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 10156.9139 15458.3561 7481.5231 3691.2622 -63.1917 8426.3868 0.0000 38275.5819 0.0000 83426.8322 0.0000 83426.8322 83426.8322 0.0000 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 10152.2569 15451.5050 7562.9828 3707.9346 -63.1962 8385.1923 0.0000 38278.0765 0.0000 83474.7520 0.0000 83474.7520 83474.7520 0.0000 LINE MINIMIZER BRACKET: DX 0.000123217 0.000123217 DU -112.076 47.9198 DUDX -1.60775e+06 -254896 1.02818e+06 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 10153.7517 15455.2534 7491.4119 3694.0426 -63.1928 8416.4024 0.0000 38276.0733 0.0000 83423.7425 0.0000 83423.7425 83423.7425 0.0000 LINE MINIMIZER BRACKET: DX 2.43924e-05 9.88251e-05 DU -3.08973 51.0095 DUDX -254896 1347.7 1.02818e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.57948e+06 TO 1579.48 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 10134.9559 15429.1685 7474.2363 3702.1128 -63.1837 8363.7605 0.0000 38278.6255 0.0000 83319.6759 0.0000 83319.6759 83319.6759 0.0000 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 10147.4331 15426.1740 7541.9028 3718.5860 -63.1723 8330.6596 0.0000 38281.2120 0.0000 83382.7953 0.0000 83382.7953 83382.7953 0.0000 LINE MINIMIZER BRACKET: DX 0.000126017 0.000126017 DU -104.067 63.1194 DUDX -1.57948e+06 -161743 1.16096e+06 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 10134.7943 15427.5622 7477.9903 3703.6755 -63.1824 8358.6565 0.0000 38278.9393 0.0000 83318.4357 0.0000 83318.4357 83318.4357 0.0000 LINE MINIMIZER BRACKET: DX 1.53801e-05 0.000110637 DU -1.24022 64.3596 DUDX -161743 451.207 1.16096e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.44769e+06 TO 1447.69 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 10118.2368 15406.0480 7477.1643 3697.7078 -63.1492 8296.7168 0.0000 38281.6151 0.0000 83214.3395 0.0000 83214.3395 83214.3395 0.0000 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 10135.7508 15409.4980 7576.4056 3701.2722 -63.1128 8255.5986 0.0000 38284.3301 0.0000 83299.7425 0.0000 83299.7425 83299.7425 0.0000 LINE MINIMIZER BRACKET: DX 0.000139959 0.000139959 DU -104.096 85.403 DUDX -1.44769e+06 -71492.7 1.29563e+06 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 10118.4457 15405.2680 7482.5416 3697.6332 -63.1457 8291.6592 0.0000 38281.8847 0.0000 83214.2869 0.0000 83214.2869 83214.2869 0.0000 LINE MINIMIZER BRACKET: DX 1.39959e-05 0.000125963 DU -0.0526723 85.4557 DUDX -71492.7 64032.8 1.29563e+06 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 10118.3046 15405.6053 7479.8773 3697.6565 -63.1473 8294.0217 0.0000 38281.7574 0.0000 83214.0754 0.0000 83214.0754 83214.0754 0.0000 LINE MINIMIZER BRACKET: DX 7.38641e-06 6.60949e-06 DU -0.264118 0.211445 DUDX -71492.7 -14.6689 64032.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.50033e+06 TO 1500.33 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 10097.9735 15387.7733 7500.2462 3685.6005 -63.1113 8220.2971 0.0000 38284.6111 0.0000 83113.3905 0.0000 83113.3905 83113.3905 0.0000 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 10110.8028 15395.1087 7624.6109 3681.7582 -63.0721 8173.4428 0.0000 38287.5124 0.0000 83210.1637 0.0000 83210.1637 83210.1637 0.0000 LINE MINIMIZER BRACKET: DX 0.000138643 0.000138643 DU -100.685 96.7732 DUDX -1.50033e+06 -13834.3 1.40854e+06 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 10097.7585 15387.3741 7508.0249 3684.8393 -63.1076 8214.3994 0.0000 38284.8990 0.0000 83114.1876 0.0000 83114.1876 83114.1876 0.0000 LINE MINIMIZER BRACKET: DX 0.000138643 1.38643e-05 DU -100.685 0.797157 DUDX -1.50033e+06 -13834.3 128816 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 10097.9371 15387.7220 7500.9771 3685.5207 -63.1110 8219.6953 0.0000 38284.6399 0.0000 83113.3812 0.0000 83113.3812 83113.3812 0.0000 LINE MINIMIZER BRACKET: DX 1.38643e-06 1.24779e-05 DU -0.00928765 0.806444 DUDX -13834.3 434.654 128816 LINE MINIMIZER REDUCING GRADIENT FROM 1.56627e+06 TO 1566.27 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 10078.3526 15367.9504 7468.1579 3694.5945 -63.0772 8157.6225 0.0000 38287.6930 0.0000 82991.2937 0.0000 82991.2937 82991.2937 0.0000 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 10091.0207 15375.4905 7519.0242 3711.9384 -63.0404 8119.6257 0.0000 38290.7988 0.0000 83044.8579 0.0000 83044.8579 83044.8579 0.0000 LINE MINIMIZER BRACKET: DX 0.000135578 0.000135578 DU -122.087 53.5642 DUDX -1.56627e+06 -254786 1.04541e+06 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 10078.2758 15367.2722 7471.5305 3697.3412 -63.0702 8148.2563 0.0000 38288.2977 0.0000 82987.9034 0.0000 82987.9034 82987.9034 0.0000 LINE MINIMIZER BRACKET: DX 2.65773e-05 0.000109001 DU -3.39031 56.9545 DUDX -254786 -280.501 1.04541e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.73071e+06 TO 1730.71 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 10070.6090 15349.7971 7428.5605 3713.9080 -63.0281 8099.4738 0.0000 38291.5686 0.0000 82890.8889 0.0000 82890.8889 82890.8889 0.0000 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 10093.7569 15360.7187 7507.6684 3742.1580 -62.9820 8077.3072 0.0000 38294.8947 0.0000 83013.5219 0.0000 83013.5219 83013.5219 0.0000 LINE MINIMIZER BRACKET: DX 0.00012378 0.00012378 DU -97.0145 122.633 DUDX -1.73071e+06 106532 1.86399e+06 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 10070.0026 15350.2715 7427.3040 3711.7197 -63.0325 8103.1691 0.0000 38291.2390 0.0000 82890.6734 0.0000 82890.6734 82890.6734 0.0000 LINE MINIMIZER BRACKET: DX 0.000111402 1.2378e-05 DU -97.23 0.215483 DUDX -1.73071e+06 -71734.9 106532 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 10070.2096 15350.0465 7427.6614 3712.5860 -63.0308 8101.6504 0.0000 38291.3716 0.0000 82890.4948 0.0000 82890.4948 82890.4948 0.0000 LINE MINIMIZER BRACKET: DX 4.98039e-06 7.39766e-06 DU -0.178616 0.3941 DUDX -71734.9 2.98827 106532 LINE MINIMIZER REDUCING GRADIENT FROM 1.51182e+06 TO 1511.82 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 10040.0385 15317.4853 7421.1361 3719.8440 -62.9829 8039.7248 0.0000 38294.8474 0.0000 82770.0933 0.0000 82770.0933 82770.0933 0.0000 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 10041.0893 15313.5776 7495.2637 3736.8995 -62.9314 8002.3236 0.0000 38298.3815 0.0000 82824.6038 0.0000 82824.6038 82824.6038 0.0000 LINE MINIMIZER BRACKET: DX 0.000140633 0.000140633 DU -120.401 54.5104 DUDX -1.51182e+06 -232925 1.00719e+06 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 10037.8460 15314.5610 7428.9855 3722.3024 -62.9735 8030.7959 0.0000 38295.5063 0.0000 82767.0237 0.0000 82767.0237 82767.0237 0.0000 LINE MINIMIZER BRACKET: DX 2.63941e-05 0.000114239 DU -3.06966 57.5801 DUDX -232925 284.862 1.00719e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.72218e+06 TO 1722.18 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 10015.4806 15282.4596 7446.4242 3719.4814 -62.9335 7961.0856 0.0000 38299.1968 0.0000 82661.1947 0.0000 82661.1947 82661.1947 0.0000 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 10024.7655 15276.6511 7570.5588 3725.6779 -62.8898 7915.1802 0.0000 38302.9488 0.0000 82752.8925 0.0000 82752.8925 82752.8925 0.0000 LINE MINIMIZER BRACKET: DX 0.000122375 0.000122375 DU -105.829 91.6977 DUDX -1.72218e+06 -41560.2 1.51947e+06 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 10014.9811 15280.6887 7454.2624 3719.6996 -62.9293 7955.4033 0.0000 38299.5692 0.0000 82661.6751 0.0000 82661.6751 82661.6751 0.0000 LINE MINIMIZER BRACKET: DX 0.000122375 1.22375e-05 DU -105.829 0.480339 DUDX -1.72218e+06 -41560.2 119894 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 10015.3220 15281.9791 7448.3377 3719.5289 -62.9325 7959.6017 0.0000 38299.2925 0.0000 82661.1294 0.0000 82661.1294 82661.1294 0.0000 LINE MINIMIZER BRACKET: DX 3.14679e-06 9.09073e-06 DU -0.0652897 0.545628 DUDX -41560.2 54.8912 119894 LINE MINIMIZER REDUCING GRADIENT FROM 1.53855e+06 TO 1538.55 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 9991.7898 15255.5527 7434.8484 3718.7500 -62.9078 7896.7031 0.0000 38303.1832 0.0000 82537.9194 0.0000 82537.9194 82537.9194 0.0000 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 9999.5846 15256.5692 7496.2469 3727.0345 -62.8794 7857.4170 0.0000 38307.1359 0.0000 82581.1087 0.0000 82581.1087 82581.1087 0.0000 LINE MINIMIZER BRACKET: DX 0.000135959 0.000135959 DU -123.21 43.1894 DUDX -1.53855e+06 -296908 935029 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 9990.7976 15253.2815 7442.8000 3719.9138 -62.9013 7885.0041 0.0000 38304.1324 0.0000 82533.0281 0.0000 82533.0281 82533.0281 0.0000 LINE MINIMIZER BRACKET: DX 3.28418e-05 0.000103117 DU -4.89127 48.0806 DUDX -296908 -824.084 935029 LINE MINIMIZER REDUCING GRADIENT FROM 1.77204e+06 TO 1772.04 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 9980.0010 15242.6010 7426.2330 3719.4561 -62.8851 7830.9459 0.0000 38308.1927 0.0000 82444.5447 0.0000 82444.5447 82444.5447 0.0000 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 10000.9924 15258.4322 7543.9347 3730.7201 -62.8646 7801.0155 0.0000 38312.3175 0.0000 82584.5477 0.0000 82584.5477 82584.5477 0.0000 LINE MINIMIZER BRACKET: DX 0.000117928 0.000117928 DU -88.4834 140.003 DUDX -1.77204e+06 235400 2.11532e+06 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 9979.6358 15242.4867 7420.8804 3718.8905 -62.8872 7836.1618 0.0000 38307.7045 0.0000 82442.8725 0.0000 82442.8725 82442.8725 0.0000 LINE MINIMIZER BRACKET: DX 0.000103847 1.40813e-05 DU -90.1556 1.67218 DUDX -1.77204e+06 1826.74 235400 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 9979.6555 15242.6442 7418.1889 3718.5811 -62.8888 7840.2266 0.0000 38307.3451 0.0000 82443.7526 0.0000 82443.7526 82443.7526 0.0000 LINE MINIMIZER BRACKET: DX 1.03847e-05 1.40813e-05 DU -0.880108 1.67218 DUDX -171459 1826.74 235400 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 9979.6267 15242.4932 7420.5631 3718.8555 -62.8874 7836.5600 0.0000 38307.6686 0.0000 82442.8797 0.0000 82442.8797 82442.8797 0.0000 LINE MINIMIZER BRACKET: DX 1.03847e-06 1.40813e-05 DU -0.00713284 1.67218 DUDX -15463.9 1826.74 235400 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 9979.6347 15242.4873 7420.8466 3718.8868 -62.8872 7836.2036 0.0000 38307.7007 0.0000 82442.8724 0.0000 82442.8724 82442.8724 0.0000 LINE MINIMIZER BRACKET: DX 9.29386e-07 1.09082e-07 DU -0.00725972 0.000126876 DUDX -15463.9 10.917 1826.74 LINE MINIMIZER REDUCING GRADIENT FROM 1.60784e+06 TO 1607.84 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 9941.3616 15220.8598 7418.6080 3726.4299 -62.8596 7791.5327 0.0000 38311.8842 0.0000 82347.8167 0.0000 82347.8167 82347.8167 0.0000 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 9937.0699 15227.0120 7532.4011 3743.2809 -62.8278 7772.7764 0.0000 38316.1352 0.0000 82465.8477 0.0000 82465.8477 82465.8477 0.0000 LINE MINIMIZER BRACKET: DX 0.000129983 0.000129983 DU -95.0557 118.031 DUDX -1.60784e+06 100682 1.70957e+06 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 9943.6726 15221.7725 7413.4192 3725.2451 -62.8625 7794.8619 0.0000 38311.4627 0.0000 82347.5715 0.0000 82347.5715 82347.5715 0.0000 LINE MINIMIZER BRACKET: DX 0.000116985 1.29983e-05 DU -95.3009 0.245167 DUDX -1.60784e+06 -63114.6 100682 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 9942.7428 15221.3883 7415.2792 3725.6901 -62.8614 7793.5499 0.0000 38311.6248 0.0000 82347.4138 0.0000 82347.4138 82347.4138 0.0000 LINE MINIMIZER BRACKET: DX 5.0038e-06 7.99452e-06 DU -0.157771 0.402938 DUDX -63114.6 41.5154 100682 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.03591e+06 TO 2035.91 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 9926.8261 15142.2226 7680.0445 3715.7943 -62.8490 7752.6416 0.0000 38311.7594 0.0000 82466.4395 0.0000 82466.4395 82466.4395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000219365 DU 0 119.026 DUDX -2.03591e+06 -2.03591e+06 2.80057e+06 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 9931.6372 15190.0597 7404.8967 3715.7064 -62.8564 7773.4073 0.0000 38311.6753 0.0000 82264.5262 0.0000 82264.5262 82264.5262 0.0000 LINE MINIMIZER BRACKET: DX 8.66022e-05 0.000132763 DU -82.8876 201.913 DUDX -2.03591e+06 92067.7 2.80057e+06 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 9932.4648 15193.1944 7398.6156 3716.3475 -62.8569 7775.1884 0.0000 38311.6702 0.0000 82264.6240 0.0000 82264.6240 82264.6240 0.0000 LINE MINIMIZER BRACKET: DX 8.66022e-06 0.000132763 DU -0.0978241 201.913 DUDX -115123 92067.7 2.80057e+06 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 9931.9980 15191.4558 7401.9019 3715.9819 -62.8566 7774.1941 0.0000 38311.6730 0.0000 82264.3482 0.0000 82264.3482 82264.3482 0.0000 LINE MINIMIZER BRACKET: DX 4.80331e-06 3.85691e-06 DU -0.275824 0.178 DUDX -115123 155.301 92067.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.50227e+06 TO 1502.27 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 9865.3247 15053.6482 7679.3833 3730.3177 -62.8298 7737.1996 0.0000 38311.9918 0.0000 82315.0356 0.0000 82315.0356 82315.0356 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000322208 DU 0 50.6874 DUDX -1.50227e+06 -1.50227e+06 1.58174e+06 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 9886.1885 15123.7122 7439.2109 3715.9904 -62.8441 7749.2976 0.0000 38311.8133 0.0000 82163.3687 0.0000 82163.3687 82163.3687 0.0000 LINE MINIMIZER BRACKET: DX 0.000145833 0.000176375 DU -100.979 151.667 DUDX -1.50227e+06 72669 1.58174e+06 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 9889.6183 15130.1012 7428.0391 3715.4637 -62.8453 7751.1777 0.0000 38311.7989 0.0000 82163.3536 0.0000 82163.3536 82163.3536 0.0000 LINE MINIMIZER BRACKET: DX 0.00013125 1.45833e-05 DU -100.995 0.0151504 DUDX -1.50227e+06 -71175.6 72669 LINE MINIMIZER REDUCING GRADIENT FROM 2.0411e+06 TO 2041.1 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 9887.8107 14983.3707 7510.4919 3711.4990 -62.8385 7691.0400 0.0000 38312.4196 0.0000 82033.7934 0.0000 82033.7934 82033.7934 0.0000 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 10067.8609 14920.0543 8061.8633 3754.1338 -62.8340 7714.1485 0.0000 38313.0767 0.0000 82768.3034 0.0000 82768.3034 82768.3034 0.0000 LINE MINIMIZER BRACKET: DX 0.00028626 0.00028626 DU -129.56 734.51 DUDX -2.0411e+06 1.09761e+06 3.99353e+06 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 9867.6207 15025.8831 7424.4123 3707.2760 -62.8406 7702.6631 0.0000 38312.1959 0.0000 81977.2104 0.0000 81977.2104 81977.2104 0.0000 LINE MINIMIZER BRACKET: DX 0.000184918 0.000101342 DU -186.143 56.583 DUDX -2.0411e+06 13557.8 1.09761e+06 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 9866.3963 15034.7612 7415.2805 3707.1572 -62.8410 7705.9095 0.0000 38312.1555 0.0000 81978.8192 0.0000 81978.8192 81978.8192 0.0000 LINE MINIMIZER BRACKET: DX 1.84918e-05 0.000101342 DU -1.60883 56.583 DUDX -187733 13557.8 1.09761e+06 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 9867.4641 15026.7553 7423.4063 3707.2549 -62.8406 7702.9720 0.0000 38312.1918 0.0000 81977.2039 0.0000 81977.2039 81977.2039 0.0000 LINE MINIMIZER BRACKET: DX 1.66426e-05 1.84918e-06 DU -1.61537 0.00653517 DUDX -187733 -6524.92 13557.8 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 9867.5141 15026.4721 7423.7303 3707.2615 -62.8406 7702.8714 0.0000 38312.1931 0.0000 81977.2019 0.0000 81977.2019 81977.2019 0.0000 LINE MINIMIZER BRACKET: DX 5.99749e-07 1.24943e-06 DU -0.00195433 0.0084895 DUDX -6524.92 -10.3145 13557.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.87595e+06 TO 1875.95 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 9884.9399 14923.7588 7402.1715 3700.1306 -62.9120 7642.8976 0.0000 38313.0146 0.0000 81804.0009 0.0000 81804.0009 81804.0009 0.0000 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 9994.8417 14883.0269 7724.9910 3720.0924 -62.9890 7636.9486 0.0000 38313.8629 0.0000 82210.7745 0.0000 82210.7745 82210.7745 0.0000 LINE MINIMIZER BRACKET: DX 0.000253925 0.000253925 DU -173.201 406.774 DUDX -1.87595e+06 504172 2.64105e+06 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 9873.4458 14940.4329 7376.1151 3699.2783 -62.8964 7650.9674 0.0000 38312.8378 0.0000 81790.1809 0.0000 81790.1809 81790.1809 0.0000 LINE MINIMIZER BRACKET: DX 0.000199965 5.39599e-05 DU -187.021 13.82 DUDX -1.87595e+06 6014.89 504172 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 9870.2488 14947.3202 7370.6136 3699.2809 -62.8907 7654.5832 0.0000 38312.7726 0.0000 81791.9286 0.0000 81791.9286 81791.9286 0.0000 LINE MINIMIZER BRACKET: DX 1.99965e-05 5.39599e-05 DU -1.74771 13.82 DUDX -180963 6014.89 504172 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 9873.1002 14941.1044 7375.4630 3699.2708 -62.8958 7651.3136 0.0000 38312.8313 0.0000 81790.1875 0.0000 81790.1875 81790.1875 0.0000 LINE MINIMIZER BRACKET: DX 1.99965e-06 5.39599e-05 DU -0.00662798 13.82 DUDX -12643.2 6014.89 504172 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 9873.3338 14940.6489 7375.9024 3699.2757 -62.8962 7651.0786 0.0000 38312.8358 0.0000 81790.1790 0.0000 81790.1790 81790.1790 0.0000 LINE MINIMIZER BRACKET: DX 1.35504e-06 6.44608e-07 DU -0.00850944 0.00188146 DUDX -12643.2 1.28613 6014.89 LINE MINIMIZER REDUCING GRADIENT FROM 2.17051e+06 TO 2170.51 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 9855.0206 14856.4420 7453.9764 3677.7845 -62.9644 7588.0168 0.0000 38313.7604 0.0000 81682.0364 0.0000 81682.0364 81682.0364 0.0000 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 9893.8204 14824.6744 7866.5391 3685.9363 -63.0372 7570.7835 0.0000 38314.7095 0.0000 82093.4259 0.0000 82093.4259 82093.4259 0.0000 LINE MINIMIZER BRACKET: DX 0.000191956 0.000191956 DU -108.143 411.39 DUDX -2.17051e+06 912252 3.25982e+06 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 9854.4843 14876.9995 7387.9630 3680.9886 -62.9428 7602.5001 0.0000 38313.4720 0.0000 81653.4647 0.0000 81653.4647 81653.4647 0.0000 LINE MINIMIZER BRACKET: DX 0.000132621 5.93352e-05 DU -136.714 28.5717 DUDX -2.17051e+06 38917.4 912252 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 9855.1157 14882.2706 7377.9921 3682.1121 -62.9381 7606.3416 0.0000 38313.4078 0.0000 81654.3017 0.0000 81654.3017 81654.3017 0.0000 LINE MINIMIZER BRACKET: DX 1.32621e-05 5.93352e-05 DU -0.837077 28.5717 DUDX -165678 38917.4 912252 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 9854.5834 14877.9857 7385.9216 3681.1912 -62.9419 7603.2156 0.0000 38313.4598 0.0000 81653.4153 0.0000 81653.4153 81653.4153 0.0000 LINE MINIMIZER BRACKET: DX 1.0733e-05 2.52916e-06 DU -0.886453 0.0493764 DUDX -165678 147.097 38917.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.69048e+06 TO 1690.48 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 9806.1087 14802.3896 7435.5521 3659.3087 -62.9639 7558.8754 0.0000 38314.4948 0.0000 81513.7654 0.0000 81513.7654 81513.7654 0.0000 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 9819.2798 14772.1017 7773.3585 3658.1851 -62.9879 7556.1743 0.0000 38315.5488 0.0000 81831.6603 0.0000 81831.6603 81831.6603 0.0000 LINE MINIMIZER BRACKET: DX 0.000219249 0.000219249 DU -139.65 317.895 DUDX -1.69048e+06 417647 2.46274e+06 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 9810.8069 14813.7729 7402.4654 3661.9905 -62.9594 7564.3095 0.0000 38314.2883 0.0000 81504.6740 0.0000 81504.6740 81504.6740 0.0000 LINE MINIMIZER BRACKET: DX 0.000175835 4.34142e-05 DU -148.741 9.09145 DUDX -1.69048e+06 774.772 417647 LINE MINIMIZER REDUCING GRADIENT FROM 1.57986e+06 TO 1579.86 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 9762.3070 14748.4561 7389.7685 3683.3431 -62.9814 7561.8950 0.0000 38315.3399 0.0000 81398.1282 0.0000 81398.1282 81398.1282 0.0000 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 9785.7288 14726.1114 7650.8191 3725.0328 -63.0068 7597.9439 0.0000 38316.4103 0.0000 81739.0395 0.0000 81739.0395 81739.0395 0.0000 LINE MINIMIZER BRACKET: DX 0.000218511 0.000218511 DU -106.546 340.911 DUDX -1.57986e+06 577915 2.50139e+06 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 9768.3708 14761.9661 7363.9115 3675.4602 -62.9751 7558.7691 0.0000 38315.0529 0.0000 81380.5555 0.0000 81380.5555 81380.5555 0.0000 LINE MINIMIZER BRACKET: DX 0.000159253 5.92582e-05 DU -124.119 17.5727 DUDX -1.57986e+06 11873.5 577915 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 9770.9003 14766.1327 7360.5543 3673.6028 -62.9735 7558.4091 0.0000 38314.9759 0.0000 81381.6017 0.0000 81381.6017 81381.6017 0.0000 LINE MINIMIZER BRACKET: DX 1.59253e-05 5.92582e-05 DU -1.04618 17.5727 DUDX -143477 11873.5 577915 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 9768.6066 14762.3726 7363.5061 3675.2695 -62.9749 7558.7240 0.0000 38315.0452 0.0000 81380.5489 0.0000 81380.5489 81380.5489 0.0000 LINE MINIMIZER BRACKET: DX 1.43328e-05 1.59253e-06 DU -1.05277 0.0065877 DUDX -143477 -3603.13 11873.5 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 9768.5513 14762.2778 7363.5990 3675.3138 -62.9750 7558.7343 0.0000 38315.0470 0.0000 81380.5482 0.0000 81380.5482 81380.5482 0.0000 LINE MINIMIZER BRACKET: DX 3.7069e-07 1.22184e-06 DU -0.000660682 0.00724838 DUDX -3603.13 0.497813 11873.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.53254e+06 TO 1532.54 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 9712.3832 14709.6676 7404.3894 3674.4722 -63.0056 7533.0698 0.0000 38316.1950 0.0000 81287.1716 0.0000 81287.1716 81287.1716 0.0000 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 9732.7340 14699.6996 7729.6892 3697.5680 -63.0380 7541.7112 0.0000 38317.3610 0.0000 81655.7249 0.0000 81655.7249 81655.7249 0.0000 LINE MINIMIZER BRACKET: DX 0.00021839 0.00021839 DU -93.3767 368.553 DUDX -1.53254e+06 657301 2.68323e+06 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 9721.3306 14721.1293 7360.3766 3672.1767 -62.9962 7537.2513 0.0000 38315.8452 0.0000 81265.1136 0.0000 81265.1136 81265.1136 0.0000 LINE MINIMIZER BRACKET: DX 0.000152231 6.6159e-05 DU -115.435 22.058 DUDX -1.53254e+06 7430.72 657301 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 9724.3817 14724.3183 7354.0614 3671.9630 -62.9940 7538.6561 0.0000 38315.7650 0.0000 81266.1515 0.0000 81266.1515 81266.1515 0.0000 LINE MINIMIZER BRACKET: DX 1.52231e-05 6.6159e-05 DU -1.0379 22.058 DUDX -143894 7430.72 657301 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 9721.6190 14721.4389 7359.6802 3672.1500 -62.9960 7537.3843 0.0000 38315.8373 0.0000 81265.1138 0.0000 81265.1138 81265.1138 0.0000 LINE MINIMIZER BRACKET: DX 1.52231e-06 6.6159e-05 DU -0.000280987 22.058 DUDX -7671.77 7430.72 657301 LINE MINIMIZER REDUCING GRADIENT FROM 1.42553e+06 TO 1425.53 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 9707.5310 14672.9560 7409.4916 3663.6859 -62.9944 7507.0137 0.0000 38316.9200 0.0000 81214.6038 0.0000 81214.6038 81214.6038 0.0000 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 9756.1170 14655.6876 7785.7812 3673.1662 -62.9954 7512.3979 0.0000 38318.0154 0.0000 81638.1701 0.0000 81638.1701 81638.1701 0.0000 LINE MINIMIZER BRACKET: DX 0.000206677 0.000206677 DU -50.5101 423.566 DUDX -1.42553e+06 937617 3.10335e+06 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 9705.6692 14688.4879 7348.6651 3664.7967 -62.9947 7514.8640 0.0000 38316.4890 0.0000 81175.9770 0.0000 81175.9770 81175.9770 0.0000 LINE MINIMIZER BRACKET: DX 0.000124705 8.19723e-05 DU -89.1368 38.6268 DUDX -1.42553e+06 978.002 937617 LINE MINIMIZER REDUCING GRADIENT FROM 1.20739e+06 TO 1207.39 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 9697.2959 14621.9505 7332.8796 3658.5223 -62.9555 7497.6678 0.0000 38317.4414 0.0000 81062.8021 0.0000 81062.8021 81062.8021 0.0000 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 9741.0380 14584.8323 7479.3801 3665.2853 -62.9190 7507.2364 0.0000 38318.4039 0.0000 81233.2569 0.0000 81233.2569 81233.2569 0.0000 LINE MINIMIZER BRACKET: DX 0.00021462 0.00021462 DU -113.175 170.455 DUDX -1.20739e+06 145652 1.42955e+06 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 9695.7050 14627.7381 7326.4632 3658.5609 -62.9596 7498.2410 0.0000 38317.3379 0.0000 81061.0865 0.0000 81061.0865 81061.0865 0.0000 LINE MINIMIZER BRACKET: DX 0.000191395 2.3225e-05 DU -114.891 1.71556 DUDX -1.20739e+06 1935.27 145652 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 9694.8516 14632.7662 7322.6246 3658.7082 -62.9630 7498.9481 0.0000 38317.2526 0.0000 81062.1882 0.0000 81062.1882 81062.1882 0.0000 LINE MINIMIZER BRACKET: DX 1.91395e-05 2.3225e-05 DU -1.10171 1.71556 DUDX -117161 1935.27 145652 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 9695.6011 14628.2304 7326.0202 3658.5710 -62.9599 7498.3021 0.0000 38317.3293 0.0000 81061.0941 0.0000 81061.0941 81061.0941 0.0000 LINE MINIMIZER BRACKET: DX 1.91395e-06 2.3225e-05 DU -0.00760914 1.71556 DUDX -9947.81 1935.27 145652 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 9695.6877 14627.8185 7326.3898 3658.5625 -62.9597 7498.2508 0.0000 38317.3364 0.0000 81061.0861 0.0000 81061.0861 81061.0861 0.0000 LINE MINIMIZER BRACKET: DX 1.60063e-06 3.13322e-07 DU -0.00798333 0.00037419 DUDX -9947.81 -9.63141 1935.27 LINE MINIMIZER REDUCING GRADIENT FROM 1.25191e+06 TO 1251.91 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 9691.4466 14566.6983 7375.7468 3646.8385 -62.9527 7462.7478 0.0000 38318.2950 0.0000 80998.8202 0.0000 80998.8202 80998.8202 0.0000 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 9725.4379 14529.7050 7640.7071 3648.8587 -62.9482 7451.7814 0.0000 38319.2627 0.0000 81252.8047 0.0000 81252.8047 81252.8047 0.0000 LINE MINIMIZER BRACKET: DX 0.00019207 0.00019207 DU -62.2659 253.984 DUDX -1.25191e+06 553446 2.02834e+06 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 9688.6737 14583.4242 7334.0899 3648.9857 -62.9547 7471.2796 0.0000 38317.9918 0.0000 80981.4902 0.0000 80981.4902 80981.4902 0.0000 LINE MINIMIZER BRACKET: DX 0.000131509 6.05612e-05 DU -79.5959 17.33 DUDX -1.25191e+06 13879.7 553446 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 9688.5723 14587.3686 7328.0945 3649.6390 -62.9551 7473.4550 0.0000 38317.9260 0.0000 80982.1004 0.0000 80982.1004 80982.1004 0.0000 LINE MINIMIZER BRACKET: DX 1.31509e-05 6.05612e-05 DU -0.610133 17.33 DUDX -106849 13879.7 553446 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 9688.6529 14583.8727 7333.3429 3649.0575 -62.9547 7471.5242 0.0000 38317.9842 0.0000 80981.4796 0.0000 80981.4796 80981.4796 0.0000 LINE MINIMIZER BRACKET: DX 1.16367e-05 1.51416e-06 DU -0.62072 0.0105871 DUDX -106849 33.5014 13879.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.36918e+06 TO 1369.18 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 9668.7365 14524.0123 7332.9150 3647.7851 -62.9572 7441.2581 0.0000 38319.0116 0.0000 80870.7614 0.0000 80870.7614 80870.7614 0.0000 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 9685.1421 14486.8766 7488.0443 3658.1449 -62.9620 7430.1351 0.0000 38320.0484 0.0000 81005.4294 0.0000 81005.4294 81005.4294 0.0000 LINE MINIMIZER BRACKET: DX 0.000167928 0.000167928 DU -110.718 134.668 DUDX -1.36918e+06 61659.5 1.54786e+06 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 9669.1150 14528.9787 7326.0986 3647.3871 -62.9568 7443.4221 0.0000 38318.9084 0.0000 80870.9532 0.0000 80870.9532 80870.9532 0.0000 LINE MINIMIZER BRACKET: DX 1.67928e-05 0.000167928 DU -0.191721 134.668 DUDX -84388.1 61659.5 1.54786e+06 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 9668.8520 14526.0798 7329.8496 3647.6030 -62.9570 7442.1478 0.0000 38318.9681 0.0000 80870.5432 0.0000 80870.5432 80870.5432 0.0000 LINE MINIMIZER BRACKET: DX 9.70816e-06 7.08459e-06 DU -0.409935 0.218214 DUDX -84388.1 -35.941 61659.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.29492e+06 TO 1294.92 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 9642.7962 14460.2657 7331.8879 3650.6300 -62.9457 7432.7490 0.0000 38320.0804 0.0000 80775.4637 0.0000 80775.4637 80775.4637 0.0000 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 9657.0678 14418.4445 7494.4062 3665.4886 -62.9359 7443.1323 0.0000 38321.2045 0.0000 80936.8080 0.0000 80936.8080 80936.8080 0.0000 LINE MINIMIZER BRACKET: DX 0.00017429 0.00017429 DU -95.0796 161.344 DUDX -1.29492e+06 199607 1.64358e+06 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 9643.9732 14467.6988 7322.0553 3649.5345 -62.9471 7432.8659 0.0000 38319.9308 0.0000 80773.1114 0.0000 80773.1114 80773.1114 0.0000 LINE MINIMIZER BRACKET: DX 0.000150945 2.33445e-05 DU -97.4318 2.35224 DUDX -1.29492e+06 1720.84 199607 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 9645.1178 14472.7336 7317.2486 3648.9396 -62.9481 7433.1298 0.0000 38319.8341 0.0000 80774.0554 0.0000 80774.0554 80774.0554 0.0000 LINE MINIMIZER BRACKET: DX 1.50945e-05 2.33445e-05 DU -0.943999 2.35224 DUDX -126885 1720.84 199607 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 9644.0741 14468.1942 7321.5196 3649.4710 -62.9472 7432.8856 0.0000 38319.9211 0.0000 80773.1185 0.0000 80773.1185 80773.1185 0.0000 LINE MINIMIZER BRACKET: DX 1.50945e-06 2.33445e-05 DU -0.00706055 2.35224 DUDX -11116.7 1720.84 199607 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 9643.9866 14467.7653 7321.9826 3649.5260 -62.9471 7432.8685 0.0000 38319.9295 0.0000 80773.1112 0.0000 80773.1112 80773.1112 0.0000 LINE MINIMIZER BRACKET: DX 1.30647e-06 2.02982e-07 DU -0.00724528 0.000184725 DUDX -11116.7 -5.17815 1720.84 LINE MINIMIZER REDUCING GRADIENT FROM 1.41055e+06 TO 1410.55 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 9624.3641 14410.8231 7344.4317 3644.5100 -62.9643 7414.7831 0.0000 38321.1533 0.0000 80697.1010 0.0000 80697.1010 80697.1010 0.0000 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 9644.8581 14377.9688 7569.6087 3650.8492 -62.9834 7421.6469 0.0000 38322.3885 0.0000 80924.3368 0.0000 80924.3368 80924.3368 0.0000 LINE MINIMIZER BRACKET: DX 0.00016013 0.00016013 DU -76.0103 227.236 DUDX -1.41055e+06 476265 2.33592e+06 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 9625.5429 14422.8230 7319.6762 3644.7551 -62.9599 7416.9857 0.0000 38320.8457 0.0000 80687.6689 0.0000 80687.6689 80687.6689 0.0000 LINE MINIMIZER BRACKET: DX 0.000120031 4.00994e-05 DU -85.4423 9.43204 DUDX -1.41055e+06 -5828.19 476265 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 9625.3123 14421.5552 7321.5642 3644.6990 -62.9603 7416.6954 0.0000 38320.8764 0.0000 80687.7421 0.0000 80687.7421 80687.7421 0.0000 LINE MINIMIZER BRACKET: DX 0.000120031 4.00994e-06 DU -85.4423 0.0732109 DUDX -1.41055e+06 -5828.19 42351.1 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 9625.5137 14422.6688 7319.8977 3644.7480 -62.9599 7416.9498 0.0000 38320.8495 0.0000 80687.6675 0.0000 80687.6675 80687.6675 0.0000 LINE MINIMIZER BRACKET: DX 4.8516e-07 3.52478e-06 DU -0.00138084 0.0745917 DUDX -5828.19 -0.291878 42351.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.21662e+06 TO 1216.62 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 9571.5131 14379.9644 7385.5691 3655.8137 -62.9825 7417.4643 0.0000 38322.2266 0.0000 80669.5687 0.0000 80669.5687 80669.5687 0.0000 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 9559.0292 14359.9226 7737.5186 3681.4650 -63.0072 7447.0845 0.0000 38323.6172 0.0000 81045.6299 0.0000 81045.6299 81045.6299 0.0000 LINE MINIMIZER BRACKET: DX 0.000188022 0.000188022 DU -18.0988 376.061 DUDX -1.21662e+06 1.00868e+06 2.92003e+06 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 9591.0488 14396.6846 7316.6450 3648.7568 -62.9720 7413.6711 0.0000 38321.5963 0.0000 80625.4307 0.0000 80625.4307 80625.4307 0.0000 LINE MINIMIZER BRACKET: DX 0.000102201 8.5821e-05 DU -62.2368 44.138 DUDX -1.21662e+06 9149.74 1.00868e+06 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 9593.9483 14398.9861 7312.7254 3648.1358 -62.9707 7413.6188 0.0000 38321.5215 0.0000 80625.9651 0.0000 80625.9651 80625.9651 0.0000 LINE MINIMIZER BRACKET: DX 1.02201e-05 8.5821e-05 DU -0.534384 44.138 DUDX -113823 9149.74 1.00868e+06 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 9591.3333 14396.9118 7316.2109 3648.6925 -62.9718 7413.6621 0.0000 38321.5889 0.0000 80625.4277 0.0000 80625.4277 80625.4277 0.0000 LINE MINIMIZER BRACKET: DX 9.19808e-06 1.02201e-06 DU -0.537383 0.00299928 DUDX -113823 -3119.3 9149.74 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 9591.2599 14396.8532 7316.3219 3648.7091 -62.9719 7413.6643 0.0000 38321.5907 0.0000 80625.4272 0.0000 80625.4272 80625.4272 0.0000 LINE MINIMIZER BRACKET: DX 2.63294e-07 7.58715e-07 DU -0.000547681 0.00354696 DUDX -3119.3 42.1246 9149.74 LINE MINIMIZER REDUCING GRADIENT FROM 1.0049e+06 TO 1004.9 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 9543.6206 14356.4963 7327.0984 3647.1825 -62.9743 7416.7342 0.0000 38323.0547 0.0000 80551.2123 0.0000 80551.2123 80551.2123 0.0000 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 9541.6635 14341.7943 7505.4653 3659.6468 -62.9790 7447.1582 0.0000 38324.5302 0.0000 80757.2793 0.0000 80757.2793 80757.2793 0.0000 LINE MINIMIZER BRACKET: DX 0.000215731 0.000215731 DU -74.2148 206.067 DUDX -1.0049e+06 315168 1.57666e+06 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 9550.8559 14363.8249 7308.8107 3646.2555 -62.9735 7413.5823 0.0000 38322.7037 0.0000 80543.0596 0.0000 80543.0596 80543.0596 0.0000 LINE MINIMIZER BRACKET: DX 0.000164158 5.15724e-05 DU -82.3676 8.15276 DUDX -1.0049e+06 609.402 315168 LINE MINIMIZER REDUCING GRADIENT FROM 1.17444e+06 TO 1174.44 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 9520.0208 14323.1869 7283.9206 3659.5718 -62.9349 7432.6992 0.0000 38324.1505 0.0000 80480.6149 0.0000 80480.6149 80480.6149 0.0000 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 9530.2887 14305.7102 7434.1883 3683.1096 -62.8928 7481.0390 0.0000 38325.6100 0.0000 80697.0531 0.0000 80697.0531 80697.0531 0.0000 LINE MINIMIZER BRACKET: DX 0.000177971 0.000177971 DU -62.4447 216.438 DUDX -1.17444e+06 458173 1.94961e+06 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 9524.5848 14332.3713 7271.9476 3654.7232 -62.9462 7424.4186 0.0000 38323.7396 0.0000 80468.8390 0.0000 80468.8390 80468.8390 0.0000 LINE MINIMIZER BRACKET: DX 0.000127577 5.03938e-05 DU -74.2206 11.7759 DUDX -1.17444e+06 7107.27 458173 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 9526.2623 14334.9891 7271.2346 3653.6287 -62.9490 7422.6868 0.0000 38323.6356 0.0000 80469.4881 0.0000 80469.4881 80469.4881 0.0000 LINE MINIMIZER BRACKET: DX 1.27577e-05 5.03938e-05 DU -0.649077 11.7759 DUDX -108996 7107.27 458173 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 9524.7431 14332.6278 7271.8335 3654.6113 -62.9465 7424.2389 0.0000 38323.7292 0.0000 80468.8373 0.0000 80468.8373 80468.8373 0.0000 LINE MINIMIZER BRACKET: DX 1.14819e-05 1.27577e-06 DU -0.650746 0.00166842 DUDX -108996 -4469.97 7107.27 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 9524.6816 14332.5284 7271.8765 3654.6546 -62.9463 7424.3082 0.0000 38323.7332 0.0000 80468.8362 0.0000 80468.8362 80468.8362 0.0000 LINE MINIMIZER BRACKET: DX 4.93502e-07 7.82269e-07 DU -0.00108972 0.00275814 DUDX -4469.97 9.30004 7107.27 LINE MINIMIZER REDUCING GRADIENT FROM 974132 TO 974.132 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 9528.0421 14285.7726 7305.6650 3638.6289 -62.9087 7389.6471 0.0000 38325.1975 0.0000 80410.0445 0.0000 80410.0445 80410.0445 0.0000 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 9570.4842 14262.9717 7518.3814 3636.7299 -62.8662 7384.3714 0.0000 38326.6732 0.0000 80636.7455 0.0000 80636.7455 80636.7455 0.0000 LINE MINIMIZER BRACKET: DX 0.000209373 0.000209373 DU -58.7918 226.701 DUDX -974132 412345 1.73461e+06 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 9522.9450 14297.1892 7276.3085 3641.9207 -62.9204 7396.9639 0.0000 38324.7606 0.0000 80397.1675 0.0000 80397.1675 80397.1675 0.0000 LINE MINIMIZER BRACKET: DX 0.000147096 6.22768e-05 DU -71.6687 12.8769 DUDX -974132 274.928 412345 LINE MINIMIZER REDUCING GRADIENT FROM 1.08754e+06 TO 1087.54 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 9530.8092 14253.0333 7339.6642 3639.1269 -62.8701 7352.0479 0.0000 38326.2571 0.0000 80378.0685 0.0000 80378.0685 80378.0685 0.0000 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 9578.5503 14232.1639 7631.9302 3649.7025 -62.8154 7336.0598 0.0000 38327.7650 0.0000 80693.3562 0.0000 80693.3562 80693.3562 0.0000 LINE MINIMIZER BRACKET: DX 0.000186115 0.000186115 DU -19.099 315.288 DUDX -1.08754e+06 844721 2.49049e+06 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 9522.4072 14269.8955 7279.9874 3638.5674 -62.8931 7368.5537 0.0000 38325.5885 0.0000 80342.1066 0.0000 80342.1066 80342.1066 0.0000 LINE MINIMIZER BRACKET: DX 0.000103138 8.29771e-05 DU -55.0609 35.9619 DUDX -1.08754e+06 12521.7 844721 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 9521.9140 14272.3102 7275.9994 3638.6956 -62.8959 7371.0024 0.0000 38325.5055 0.0000 80342.5312 0.0000 80342.5312 80342.5312 0.0000 LINE MINIMIZER BRACKET: DX 1.03138e-05 8.29771e-05 DU -0.424601 35.9619 DUDX -95003.4 12521.7 844721 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 9522.3435 14270.1734 7279.4820 3638.5801 -62.8934 7368.8347 0.0000 38325.5787 0.0000 80342.0990 0.0000 80342.0990 80342.0990 0.0000 LINE MINIMIZER BRACKET: DX 9.11108e-06 1.2027e-06 DU -0.43222 0.00761825 DUDX -95003.4 25.8974 12521.7 LINE MINIMIZER REDUCING GRADIENT FROM 972257 TO 972.257 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 9563.6510 14224.9984 7308.9522 3644.7252 -62.8526 7305.3527 0.0000 38327.1170 0.0000 80311.9439 0.0000 80311.9439 80311.9439 0.0000 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 9647.5878 14205.0080 7570.4388 3668.7546 -62.8079 7268.1709 0.0000 38328.6687 0.0000 80625.8208 0.0000 80625.8208 80625.8208 0.0000 LINE MINIMIZER BRACKET: DX 0.00020869 0.00020869 DU -30.1551 313.877 DUDX -972257 700868 2.26996e+06 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 9541.4018 14240.6877 7267.6160 3639.9365 -62.8700 7328.5066 0.0000 38326.4777 0.0000 80281.7564 0.0000 80281.7564 80281.7564 0.0000 LINE MINIMIZER BRACKET: DX 0.000122181 8.65095e-05 DU -60.3426 30.1875 DUDX -972257 -4804.96 700868 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 9543.2993 14238.9251 7269.8600 3640.2732 -62.8683 7325.9893 0.0000 38326.5415 0.0000 80282.0201 0.0000 80282.0201 80282.0201 0.0000 LINE MINIMIZER BRACKET: DX 0.000122181 8.65095e-06 DU -60.3426 0.263675 DUDX -972257 -4804.96 65795.4 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 9541.5883 14240.5095 7267.8216 3639.9688 -62.8699 7328.2528 0.0000 38326.4840 0.0000 80281.7552 0.0000 80281.7552 80281.7552 0.0000 LINE MINIMIZER BRACKET: DX 8.65095e-07 7.78586e-06 DU -0.00118062 0.264856 DUDX -4804.96 2246.43 65795.4 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 9541.5302 14240.5649 7267.7572 3639.9587 -62.8699 7328.3317 0.0000 38326.4821 0.0000 80281.7550 0.0000 80281.7550 80281.7550 0.0000 LINE MINIMIZER BRACKET: DX 5.96016e-07 2.69079e-07 DU -0.00140195 0.000221332 DUDX -4804.96 52.9511 2246.43 LINE MINIMIZER REDUCING GRADIENT FROM 1.00136e+06 TO 1001.36 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 9562.2817 14200.2471 7252.0302 3657.6105 -62.8484 7278.3921 0.0000 38328.0124 0.0000 80215.7255 0.0000 80215.7255 80215.7255 0.0000 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 9629.3893 14185.8821 7401.9401 3687.4699 -62.8230 7253.7362 0.0000 38329.5572 0.0000 80425.1519 0.0000 80425.1519 80425.1519 0.0000 LINE MINIMIZER BRACKET: DX 0.000204714 0.000204714 DU -66.0295 209.426 DUDX -1.00136e+06 355123 1.68451e+06 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 9552.4080 14208.3123 7239.8276 3651.8098 -62.8545 7289.0542 0.0000 38327.6100 0.0000 80206.1675 0.0000 80206.1675 80206.1675 0.0000 LINE MINIMIZER BRACKET: DX 0.000151075 5.36389e-05 DU -75.5875 9.55801 DUDX -1.00136e+06 903.422 355123 LINE MINIMIZER REDUCING GRADIENT FROM 868829 TO 868.829 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 9540.7539 14180.4762 7268.6727 3657.3640 -62.8670 7244.7146 0.0000 38329.1616 0.0000 80158.2761 0.0000 80158.2761 80158.2761 0.0000 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 9577.5398 14180.1214 7497.1094 3675.5262 -62.8762 7230.0336 0.0000 38330.7321 0.0000 80428.1863 0.0000 80428.1863 80428.1863 0.0000 LINE MINIMIZER BRACKET: DX 0.000241605 0.000241605 DU -47.8914 269.91 DUDX -868829 470629 1.75433e+06 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 9539.3632 14187.1487 7234.9458 3653.9613 -62.8631 7256.9548 0.0000 38328.6135 0.0000 80138.1242 0.0000 80138.1242 80138.1242 0.0000 LINE MINIMIZER BRACKET: DX 0.000156604 8.50014e-05 DU -68.0433 20.1519 DUDX -868829 1956.9 470629 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 9539.7584 14188.7481 7231.5057 3653.5057 -62.8623 7259.6078 0.0000 38328.5128 0.0000 80138.7763 0.0000 80138.7763 80138.7763 0.0000 LINE MINIMIZER BRACKET: DX 1.56604e-05 8.50014e-05 DU -0.652037 20.1519 DUDX -85252.2 1956.9 470629 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 9539.3936 14187.3035 7234.5627 3653.9133 -62.8630 7257.2145 0.0000 38328.6035 0.0000 80138.1280 0.0000 80138.1280 80138.1280 0.0000 LINE MINIMIZER BRACKET: DX 1.56604e-06 8.50014e-05 DU -0.00380007 20.1519 DUDX -6755.8 1956.9 470629 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 9539.3698 14187.1832 7234.8596 3653.9505 -62.8631 7257.0126 0.0000 38328.6113 0.0000 80138.1239 0.0000 80138.1239 80138.1239 0.0000 LINE MINIMIZER BRACKET: DX 1.21648e-06 3.49563e-07 DU -0.00410582 0.000305751 DUDX -6755.8 12.2648 1956.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.04185e+06 TO 1041.85 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 9522.7606 14163.9141 7311.9210 3647.7414 -62.8636 7225.2077 0.0000 38330.1680 0.0000 80138.8492 0.0000 80138.8492 80138.8492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0002068 DU 0 0.725267 DUDX -1.04185e+06 -1.04185e+06 1.05691e+06 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 9524.5742 14171.7671 7236.7193 3647.9384 -62.8636 7236.7283 0.0000 38329.3842 0.0000 80084.2479 0.0000 80084.2479 80084.2479 0.0000 LINE MINIMIZER BRACKET: DX 0.000103053 0.000103747 DU -53.876 54.6013 DUDX -1.04185e+06 -3784.36 1.05691e+06 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 9523.8012 14170.6367 7240.8946 3647.6524 -62.8636 7235.1737 0.0000 38329.4623 0.0000 80084.7572 0.0000 80084.7572 80084.7572 0.0000 LINE MINIMIZER BRACKET: DX 0.000103053 1.03747e-05 DU -53.876 0.509303 DUDX -1.04185e+06 -3784.36 101998 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 9524.4910 14171.6506 7237.1035 3647.9072 -62.8636 7236.5688 0.0000 38329.3920 0.0000 80084.2494 0.0000 80084.2494 80084.2494 0.0000 LINE MINIMIZER BRACKET: DX 0.000103053 1.03747e-06 DU -53.876 0.00150687 DUDX -1.04185e+06 -3784.36 6787.98 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 9524.5440 14171.7249 7236.8572 3647.9271 -62.8636 7236.6706 0.0000 38329.3870 0.0000 80084.2472 0.0000 80084.2472 80084.2472 0.0000 LINE MINIMIZER BRACKET: DX 3.74861e-07 6.62606e-07 DU -0.000700823 0.00220769 DUDX -3784.36 35.5168 6787.98 LINE MINIMIZER REDUCING GRADIENT FROM 933955 TO 933.955 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 9495.8762 14146.5018 7317.3853 3650.0576 -62.8546 7232.6236 0.0000 38330.8217 0.0000 80110.4115 0.0000 80110.4115 80110.4115 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000229086 DU 0 26.1643 DUDX -933955 -933955 1.07604e+06 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 9505.2604 14157.0511 7231.8663 3646.7327 -62.8596 7230.5592 0.0000 38330.0229 0.0000 80038.6330 0.0000 80038.6330 80038.6330 0.0000 LINE MINIMIZER BRACKET: DX 0.000102062 0.000127024 DU -45.6142 71.7785 DUDX -933955 26057.2 1.07604e+06 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 9506.7176 14158.2728 7229.1944 3646.6903 -62.8600 7230.8609 0.0000 38329.9592 0.0000 80038.8352 0.0000 80038.8352 80038.8352 0.0000 LINE MINIMIZER BRACKET: DX 1.02062e-05 0.000127024 DU -0.202156 71.7785 DUDX -65832.2 26057.2 1.07604e+06 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 9505.6637 14157.3926 7231.0388 3646.7171 -62.8597 7230.6378 0.0000 38330.0049 0.0000 80038.5952 0.0000 80038.5952 80038.5952 0.0000 LINE MINIMIZER BRACKET: DX 7.30694e-06 2.89925e-06 DU -0.239989 0.0378329 DUDX -65832.2 65.2494 26057.2 LINE MINIMIZER REDUCING GRADIENT FROM 946544 TO 946.544 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 9489.3062 14142.0244 7304.9812 3639.1129 -62.8808 7193.9319 0.0000 38331.3642 0.0000 80037.8400 0.0000 80037.8400 80037.8400 0.0000 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 9522.2529 14154.4008 7633.5710 3647.5616 -62.9048 7192.7198 0.0000 38332.7530 0.0000 80420.3542 0.0000 80420.3542 80420.3542 0.0000 LINE MINIMIZER BRACKET: DX 0.000225425 0.000225425 DU -0.75517 382.514 DUDX -946544 892874 2.45194e+06 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 9491.3122 14146.2683 7232.5091 3640.7504 -62.8702 7207.8863 0.0000 38330.6833 0.0000 79986.5394 0.0000 79986.5394 79986.5394 0.0000 LINE MINIMIZER BRACKET: DX 0.000113134 0.000112291 DU -52.0558 51.3006 DUDX -946544 9797.64 892874 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 9492.1900 14147.0729 7229.0237 3641.1477 -62.8692 7209.7710 0.0000 38330.6152 0.0000 79986.9511 0.0000 79986.9511 79986.9511 0.0000 LINE MINIMIZER BRACKET: DX 1.13134e-05 0.000112291 DU -0.411737 51.3006 DUDX -82675.2 9797.64 892874 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 9491.3994 14146.3504 7232.1052 3640.7904 -62.8701 7208.0821 0.0000 38330.6761 0.0000 79986.5335 0.0000 79986.5335 79986.5335 0.0000 LINE MINIMIZER BRACKET: DX 1.01135e-05 1.19983e-06 DU -0.417631 0.00589351 DUDX -82675.2 19.2396 9797.64 LINE MINIMIZER REDUCING GRADIENT FROM 969145 TO 969.145 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 9454.9466 14147.8213 7282.5500 3639.4673 -62.9010 7155.4367 0.0000 38332.0171 0.0000 79949.3380 0.0000 79949.3380 79949.3380 0.0000 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 9470.5735 14179.7689 7547.9705 3652.8745 -62.9361 7136.8775 0.0000 38333.3892 0.0000 80258.5180 0.0000 80258.5180 80258.5180 0.0000 LINE MINIMIZER BRACKET: DX 0.000221506 0.000221506 DU -37.1955 309.18 DUDX -969145 629225 2.1457e+06 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 9463.1772 14143.5955 7235.8596 3638.2080 -62.8886 7172.2261 0.0000 38331.4841 0.0000 79921.6618 0.0000 79921.6618 79921.6618 0.0000 LINE MINIMIZER BRACKET: DX 0.000134083 8.74224e-05 DU -64.8717 27.6762 DUDX -969145 1685.8 629225 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 9465.1513 14143.3671 7231.7727 3638.2207 -62.8867 7175.2632 0.0000 38331.4028 0.0000 79922.2910 0.0000 79922.2910 79922.2910 0.0000 LINE MINIMIZER BRACKET: DX 1.34083e-05 8.74224e-05 DU -0.629143 27.6762 DUDX -95548.8 1685.8 629225 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 9463.3661 14143.5676 7235.4137 3638.2068 -62.8884 7172.5243 0.0000 38331.4759 0.0000 79921.6661 0.0000 79921.6661 79921.6661 0.0000 LINE MINIMIZER BRACKET: DX 1.34083e-06 8.74224e-05 DU -0.00424167 27.6762 DUDX -8030.24 1685.8 629225 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 9463.2099 14143.5906 7235.7815 3638.2077 -62.8886 7172.2779 0.0000 38331.4826 0.0000 79921.6616 0.0000 79921.6616 79921.6616 0.0000 LINE MINIMIZER BRACKET: DX 1.10777e-06 2.33064e-07 DU -0.00447106 0.000229389 DUDX -8030.24 -2.91389 1685.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.1058e+06 TO 1105.8 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 9439.1064 14133.3095 7339.0237 3634.4768 -62.9397 7133.8677 0.0000 38332.8592 0.0000 79949.7038 0.0000 79949.7038 79949.7038 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000197731 DU 0 28.0422 DUDX -1.1058e+06 -1.1058e+06 1.25652e+06 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 9445.9215 14135.3022 7240.3072 3634.1257 -62.9103 7151.1385 0.0000 38332.0884 0.0000 79875.9731 0.0000 79875.9731 79875.9731 0.0000 LINE MINIMIZER BRACKET: DX 8.76273e-05 0.000110104 DU -45.6885 73.7307 DUDX -1.1058e+06 38790.6 1.25652e+06 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 9447.1804 14135.8676 7236.6245 3634.3554 -62.9081 7152.9600 0.0000 38332.0275 0.0000 79876.1073 0.0000 79876.1073 79876.1073 0.0000 LINE MINIMIZER BRACKET: DX 8.76273e-06 0.000110104 DU -0.134252 73.7307 DUDX -69691.7 38790.6 1.25652e+06 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 9446.3607 14135.4980 7238.9089 3634.2035 -62.9095 7151.7839 0.0000 38332.0665 0.0000 79875.9120 0.0000 79875.9120 79875.9120 0.0000 LINE MINIMIZER BRACKET: DX 5.62188e-06 3.14085e-06 DU -0.19538 0.0611279 DUDX -69691.7 88.0333 38790.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.17717e+06 TO 1177.17 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 9440.6292 14114.5270 7251.1742 3641.4863 -62.9254 7125.1415 0.0000 38333.4017 0.0000 79843.4346 0.0000 79843.4346 79843.4346 0.0000 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 9487.5365 14125.4436 7463.0569 3662.3109 -62.9526 7128.5728 0.0000 38334.7693 0.0000 80138.7374 0.0000 80138.7374 80138.7374 0.0000 LINE MINIMIZER BRACKET: DX 0.000178285 0.000178285 DU -32.4773 295.303 DUDX -1.17717e+06 771375 2.51784e+06 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 9436.6848 14119.2095 7219.8746 3636.8254 -62.9178 7132.4012 0.0000 38332.8578 0.0000 79814.9355 0.0000 79814.9355 79814.9355 0.0000 LINE MINIMIZER BRACKET: DX 0.000106172 7.21127e-05 DU -60.9765 28.4992 DUDX -1.17717e+06 12392.6 771375 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 9436.8248 14120.3367 7218.1835 3636.3317 -62.9168 7133.8764 0.0000 38332.7781 0.0000 79815.4144 0.0000 79815.4144 79815.4144 0.0000 LINE MINIMIZER BRACKET: DX 1.06172e-05 7.21127e-05 DU -0.47896 28.4992 DUDX -102757 12392.6 771375 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 9436.6910 14119.3255 7219.6553 3636.7698 -62.9177 7132.5552 0.0000 38332.8492 0.0000 79814.9283 0.0000 79814.9283 79814.9283 0.0000 LINE MINIMIZER BRACKET: DX 9.47319e-06 1.14405e-06 DU -0.486074 0.00711484 DUDX -102757 25.693 12392.6 LINE MINIMIZER REDUCING GRADIENT FROM 672748 TO 672.748 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 9447.6877 14064.5833 7297.7177 3635.3145 -62.9385 7095.8060 0.0000 38334.3493 0.0000 79812.5199 0.0000 79812.5199 79812.5199 0.0000 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 9519.1436 14042.3910 7608.5708 3652.5011 -62.9675 7092.1733 0.0000 38335.8905 0.0000 80187.7027 0.0000 80187.7027 80187.7027 0.0000 LINE MINIMIZER BRACKET: DX 0.000316717 0.000316717 DU -2.40843 375.183 DUDX -672748 624069 1.71514e+06 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 9434.8267 14087.6484 7225.6880 3633.5563 -62.9273 7109.9466 0.0000 38333.6032 0.0000 79762.3420 0.0000 79762.3420 79762.3420 0.0000 LINE MINIMIZER BRACKET: DX 0.000160265 0.000156452 DU -52.5864 50.1779 DUDX -672748 8356.71 624069 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 9434.3311 14090.4525 7221.8662 3633.6453 -62.9262 7111.8399 0.0000 38333.5273 0.0000 79762.7361 0.0000 79762.7361 79762.7361 0.0000 LINE MINIMIZER BRACKET: DX 1.60265e-05 0.000156452 DU -0.39411 50.1779 DUDX -57618.3 8356.71 624069 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 9434.7555 14087.9995 7225.1652 3633.5648 -62.9272 7110.1822 0.0000 38333.5936 0.0000 79762.3335 0.0000 79762.3335 79762.3335 0.0000 LINE MINIMIZER BRACKET: DX 1.39941e-05 2.03243e-06 DU -0.402576 0.00846576 DUDX -57618.3 15.9716 8356.71 LINE MINIMIZER REDUCING GRADIENT FROM 933912 TO 933.912 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 9451.6000 14026.2130 7267.9190 3628.7773 -62.9607 7084.7794 0.0000 38335.2610 0.0000 79731.5889 0.0000 79731.5889 79731.5889 0.0000 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 9527.8499 13997.7515 7507.2031 3638.5843 -63.0013 7093.7140 0.0000 38336.9724 0.0000 80039.0739 0.0000 80039.0739 80039.0739 0.0000 LINE MINIMIZER BRACKET: DX 0.000223755 0.000223755 DU -30.7446 307.485 DUDX -933912 637029 2.09409e+06 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 9437.5531 14047.6302 7224.9545 3628.8810 -62.9460 7091.2129 0.0000 38334.5697 0.0000 79701.8555 0.0000 79701.8555 79701.8555 0.0000 LINE MINIMIZER BRACKET: DX 0.000131727 9.20277e-05 DU -60.478 29.7335 DUDX -933912 5898.65 637029 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 9436.3581 14051.1543 7221.6419 3629.1047 -62.9440 7092.5966 0.0000 38334.4714 0.0000 79702.3829 0.0000 79702.3829 79702.3829 0.0000 LINE MINIMIZER BRACKET: DX 1.31727e-05 9.20277e-05 DU -0.527359 29.7335 DUDX -86031.3 5898.65 637029 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 9437.4245 14047.9774 7224.5907 3628.9010 -62.9458 7091.3461 0.0000 38334.5599 0.0000 79701.8538 0.0000 79701.8538 79701.8538 0.0000 LINE MINIMIZER BRACKET: DX 1.18554e-05 1.31727e-06 DU -0.52904 0.00168141 DUDX -86031.3 -3276.68 5898.65 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 9437.4705 14047.8523 7224.7208 3628.8937 -62.9459 7091.2981 0.0000 38334.5635 0.0000 79701.8531 0.0000 79701.8531 79701.8531 0.0000 LINE MINIMIZER BRACKET: DX 4.73992e-07 8.4328e-07 DU -0.000757128 0.00243853 DUDX -3276.68 25.3221 5898.65 LINE MINIMIZER REDUCING GRADIENT FROM 807242 TO 807.242 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 9470.8786 13989.7149 7238.2582 3630.7674 -62.9619 7076.1053 0.0000 38336.3847 0.0000 79679.1473 0.0000 79679.1473 79679.1473 0.0000 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 9555.2823 13962.2369 7453.8712 3646.1977 -62.9817 7095.2606 0.0000 38338.2545 0.0000 79988.1217 0.0000 79988.1217 79988.1217 0.0000 LINE MINIMIZER BRACKET: DX 0.000252896 0.000252896 DU -22.7058 308.974 DUDX -807242 594840 1.82406e+06 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 9450.1803 14011.2856 7204.7148 3628.1814 -62.9543 7078.6767 0.0000 38335.5876 0.0000 79645.6722 0.0000 79645.6722 79645.6722 0.0000 LINE MINIMIZER BRACKET: DX 0.000143031 0.000109865 DU -56.1808 33.4751 DUDX -807242 8599.13 594840 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 9448.1866 14014.5137 7203.3689 3628.0408 -62.9534 7079.4718 0.0000 38335.4845 0.0000 79646.1129 0.0000 79646.1129 79646.1129 0.0000 LINE MINIMIZER BRACKET: DX 1.43031e-05 0.000109865 DU -0.440686 33.4751 DUDX -70300.9 8599.13 594840 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 9449.9550 14011.6332 7204.5330 3628.1639 -62.9542 7078.7583 0.0000 38335.5764 0.0000 79645.6656 0.0000 79645.6656 79645.6656 0.0000 LINE MINIMIZER BRACKET: DX 1.27426e-05 1.56046e-06 DU -0.447317 0.00663078 DUDX -70300.9 17.1802 8599.13 LINE MINIMIZER REDUCING GRADIENT FROM 933694 TO 933.694 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 9473.0966 13960.7642 7243.1691 3612.0764 -62.9804 7046.9785 0.0000 38337.4745 0.0000 79610.5788 0.0000 79610.5788 79610.5788 0.0000 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 9540.3892 13940.1149 7485.1980 3611.4663 -63.0082 7048.3692 0.0000 38339.4184 0.0000 79901.9477 0.0000 79901.9477 79901.9477 0.0000 LINE MINIMIZER BRACKET: DX 0.000216288 0.000216288 DU -35.0867 291.369 DUDX -933694 599017 2.07727e+06 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 9458.7518 13977.2106 7203.1738 3616.5666 -62.9697 7055.6792 0.0000 38336.7223 0.0000 79585.1348 0.0000 79585.1348 79585.1348 0.0000 LINE MINIMIZER BRACKET: DX 0.00013119 8.50983e-05 DU -60.5308 25.4441 DUDX -933694 -1137.8 599017 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 9459.8805 13975.3568 7205.7224 3616.0094 -62.9707 7054.5846 0.0000 38336.7972 0.0000 79585.3802 0.0000 79585.3802 79585.3802 0.0000 LINE MINIMIZER BRACKET: DX 0.00013119 8.50983e-06 DU -60.5308 0.245446 DUDX -933694 -1137.8 58834.5 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 9458.8616 13977.0232 7203.4142 3616.5098 -62.9698 7055.5675 0.0000 38336.7298 0.0000 79585.1364 0.0000 79585.1364 79585.1364 0.0000 LINE MINIMIZER BRACKET: DX 0.00013119 8.50983e-07 DU -60.5308 0.00158691 DUDX -933694 -1137.8 4857.19 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 9458.7726 13977.1751 7203.2191 3616.5558 -62.9697 7055.6580 0.0000 38336.7237 0.0000 79585.1346 0.0000 79585.1346 79585.1346 0.0000 LINE MINIMIZER BRACKET: DX 1.61235e-07 6.89748e-07 DU -0.000133867 0.00172078 DUDX -1137.8 -1.97468 4857.19 LINE MINIMIZER REDUCING GRADIENT FROM 853550 TO 853.55 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 9447.7607 13940.6223 7282.7209 3596.4941 -62.9867 7025.0123 0.0000 38338.6791 0.0000 79568.3027 0.0000 79568.3027 79568.3027 0.0000 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 9483.5341 13934.1119 7612.3556 3593.0112 -63.0016 7026.9611 0.0000 38340.6747 0.0000 79927.6470 0.0000 79927.6470 79927.6470 0.0000 LINE MINIMIZER BRACKET: DX 0.000236874 0.000236874 DU -16.8319 359.344 DUDX -853550 716941 2.32121e+06 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 9446.9994 13953.5427 7215.6762 3603.6109 -62.9790 7035.1244 0.0000 38337.7846 0.0000 79529.7591 0.0000 79529.7591 79529.7591 0.0000 LINE MINIMIZER BRACKET: DX 0.000129117 0.000107757 DU -55.3756 38.5437 DUDX -853550 -1571.06 716941 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 9446.6423 13951.9718 7220.0535 3602.7463 -62.9798 7033.8212 0.0000 38337.8735 0.0000 79530.1288 0.0000 79530.1288 79530.1288 0.0000 LINE MINIMIZER BRACKET: DX 0.000129117 1.07757e-05 DU -55.3756 0.369772 DUDX -853550 -1571.06 70235.9 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 9446.9593 13953.3828 7216.0906 3603.5229 -62.9791 7034.9912 0.0000 38337.7935 0.0000 79529.7612 0.0000 79529.7612 79529.7612 0.0000 LINE MINIMIZER BRACKET: DX 0.000129117 1.07757e-06 DU -55.3756 0.0021713 DUDX -853550 -1571.06 5607.51 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 9446.9905 13953.5076 7215.7665 3603.5916 -62.9790 7035.0951 0.0000 38337.7865 0.0000 79529.7589 0.0000 79529.7589 79529.7589 0.0000 LINE MINIMIZER BRACKET: DX 2.36043e-07 8.41526e-07 DU -0.000201643 0.00237294 DUDX -1571.06 1.36804 5607.51 LINE MINIMIZER REDUCING GRADIENT FROM 903310 TO 903.31 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 9437.6167 13932.2676 7224.3959 3602.5390 -62.9840 7012.2929 0.0000 38339.6145 0.0000 79485.7425 0.0000 79485.7425 79485.7425 0.0000 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 9469.7771 13938.2227 7415.6589 3614.3534 -62.9855 7015.8099 0.0000 38341.4758 0.0000 79732.3123 0.0000 79732.3123 79732.3123 0.0000 LINE MINIMIZER BRACKET: DX 0.00020713 0.00020713 DU -44.0164 246.57 DUDX -903310 474550 1.90997e+06 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 9436.1774 13936.5412 7201.5904 3601.4608 -62.9826 7017.3381 0.0000 38338.9795 0.0000 79469.1048 0.0000 79469.1048 79469.1048 0.0000 LINE MINIMIZER BRACKET: DX 0.000135598 7.15325e-05 DU -60.6541 16.6377 DUDX -903310 -7013.68 474550 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 9436.0994 13935.9682 7202.9007 3601.4996 -62.9828 7016.6965 0.0000 38339.0427 0.0000 79469.2244 0.0000 79469.2244 79469.2244 0.0000 LINE MINIMIZER BRACKET: DX 0.000135598 7.15325e-06 DU -60.6541 0.119582 DUDX -903310 -7013.68 40490.9 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 9436.1628 13936.4545 7201.7707 3601.4655 -62.9826 7017.2414 0.0000 38338.9888 0.0000 79469.1010 0.0000 79469.1010 79469.1010 0.0000 LINE MINIMIZER BRACKET: DX 1.05707e-06 6.09617e-06 DU -0.00376935 0.123351 DUDX -7013.68 -3.23687 40490.9 LINE MINIMIZER REDUCING GRADIENT FROM 973156 TO 973.156 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 9420.9956 13920.3038 7215.0947 3605.1000 -62.9965 7003.6875 0.0000 38340.6561 0.0000 79442.8413 0.0000 79442.8413 79442.8413 0.0000 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 9441.8798 13926.0828 7394.7482 3620.0286 -63.0076 7013.4628 0.0000 38342.3497 0.0000 79675.5442 0.0000 79675.5442 79675.5442 0.0000 LINE MINIMIZER BRACKET: DX 0.000175135 0.000175135 DU -26.2597 232.703 DUDX -973156 625161 1.98688e+06 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 9422.8151 13924.2364 7187.5823 3602.2568 -62.9912 7006.4560 0.0000 38339.9805 0.0000 79420.3359 0.0000 79420.3359 79420.3359 0.0000 LINE MINIMIZER BRACKET: DX 0.000104507 7.0628e-05 DU -48.7651 22.5054 DUDX -973156 7432.25 625161 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 9423.5785 13925.1166 7185.9864 3601.9952 -62.9904 7007.1790 0.0000 38339.8810 0.0000 79420.7463 0.0000 79420.7463 79420.7463 0.0000 LINE MINIMIZER BRACKET: DX 1.04507e-05 7.0628e-05 DU -0.410383 22.5054 DUDX -86012.9 7432.25 625161 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 9422.8857 13924.3210 7187.3934 3602.2288 -62.9911 7006.5247 0.0000 38339.9705 0.0000 79420.3330 0.0000 79420.3330 79420.3330 0.0000 LINE MINIMIZER BRACKET: DX 9.40564e-06 1.04507e-06 DU -0.41327 0.00288639 DUDX -86012.9 -1895.42 7432.25 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 9422.8712 13924.3037 7187.4313 3602.2345 -62.9911 7006.5106 0.0000 38339.9726 0.0000 79420.3329 0.0000 79420.3329 79420.3329 0.0000 LINE MINIMIZER BRACKET: DX 2.1266e-07 8.32412e-07 DU -0.000137229 0.00302362 DUDX -1895.42 2.9689 7432.25 LINE MINIMIZER REDUCING GRADIENT FROM 804651 TO 804.651 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 9393.6341 13912.2910 7216.4538 3601.6384 -63.0083 6982.2483 0.0000 38341.5133 0.0000 79384.7707 0.0000 79384.7707 79384.7707 0.0000 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 9395.7952 13917.9465 7400.4986 3611.4369 -63.0220 6977.6204 0.0000 38343.0750 0.0000 79583.3506 0.0000 79583.3506 79583.3506 0.0000 LINE MINIMIZER BRACKET: DX 0.000190906 0.000190906 DU -35.5622 198.58 DUDX -804651 426306 1.65269e+06 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 9400.2968 13914.4683 7188.7082 3600.6946 -63.0027 6988.5220 0.0000 38340.9747 0.0000 79370.6620 0.0000 79370.6620 79370.6620 0.0000 LINE MINIMIZER BRACKET: DX 0.000124479 6.64267e-05 DU -49.6708 14.1086 DUDX -804651 -1362.64 426306 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 9399.4610 13914.1544 7190.6320 3600.7329 -63.0032 6987.7893 0.0000 38341.0285 0.0000 79370.7948 0.0000 79370.7948 79370.7948 0.0000 LINE MINIMIZER BRACKET: DX 0.000124479 6.64267e-06 DU -49.6708 0.132798 DUDX -804651 -1362.64 41342.3 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 9400.2116 13914.4360 7188.8921 3600.6979 -63.0027 6988.4477 0.0000 38340.9801 0.0000 79370.6626 0.0000 79370.6626 79370.6626 0.0000 LINE MINIMIZER BRACKET: DX 0.000124479 6.64267e-07 DU -49.6708 0.000544389 DUDX -804651 -1362.64 2906.7 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 9400.2702 13914.4582 7188.7654 3600.6956 -63.0027 6988.4988 0.0000 38340.9763 0.0000 79370.6619 0.0000 79370.6619 79370.6619 0.0000 LINE MINIMIZER BRACKET: DX 2.07398e-07 4.56869e-07 DU -0.000157827 0.000702215 DUDX -1362.64 -29.6906 2906.7 LINE MINIMIZER REDUCING GRADIENT FROM 855854 TO 855.854 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 9391.5138 13899.8754 7218.5891 3598.1174 -63.0097 6945.9157 0.0000 38342.4347 0.0000 79333.4363 0.0000 79333.4363 79333.4363 0.0000 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 9410.3690 13901.4799 7384.1804 3604.1046 -63.0135 6920.0976 0.0000 38343.9083 0.0000 79501.1263 0.0000 79501.1263 79501.1263 0.0000 LINE MINIMIZER BRACKET: DX 0.000164761 0.000164761 DU -37.2256 167.69 DUDX -855854 397350 1.62833e+06 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 9391.3457 13902.7720 7194.2366 3598.0046 -63.0079 6957.7224 0.0000 38341.9681 0.0000 79323.0416 0.0000 79323.0416 79323.0416 0.0000 LINE MINIMIZER BRACKET: DX 0.000112243 5.25184e-05 DU -47.6203 10.3947 DUDX -855854 -1430.97 397350 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 9391.2372 13902.4085 7196.0434 3597.9766 -63.0081 6956.4663 0.0000 38342.0146 0.0000 79323.1386 0.0000 79323.1386 79323.1386 0.0000 LINE MINIMIZER BRACKET: DX 0.000112243 5.25184e-06 DU -47.6203 0.097027 DUDX -855854 -1430.97 38414.3 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 9391.3336 13902.7349 7194.4110 3598.0014 -63.0079 6957.5960 0.0000 38341.9728 0.0000 79323.0419 0.0000 79323.0419 79323.0419 0.0000 LINE MINIMIZER BRACKET: DX 0.000112243 5.25184e-07 DU -47.6203 0.00029071 DUDX -855854 -1430.97 2552.87 LINE MINIMIZER REDUCING GRADIENT FROM 890296 TO 890.296 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 9394.0875 13877.6450 7217.2799 3594.9770 -63.0123 6912.4285 0.0000 38343.3500 0.0000 79276.7557 0.0000 79276.7557 79276.7557 0.0000 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 9421.5755 13867.7961 7334.9717 3599.2370 -63.0138 6881.9872 0.0000 38344.7392 0.0000 79387.2928 0.0000 79387.2928 79387.2928 0.0000 LINE MINIMIZER BRACKET: DX 0.000147646 0.000147646 DU -46.2861 110.537 DUDX -890296 229114 1.25732e+06 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 9391.4719 13881.6807 7204.1505 3594.9956 -63.0116 6920.7785 0.0000 38343.0583 0.0000 79273.1240 0.0000 79273.1240 79273.1240 0.0000 LINE MINIMIZER BRACKET: DX 0.000116475 3.11715e-05 DU -49.9179 3.63174 DUDX -890296 3353.67 229114 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 9390.7757 13883.3627 7200.3535 3595.0867 -63.0113 6924.0640 0.0000 38342.9493 0.0000 79273.5807 0.0000 79273.5807 79273.5807 0.0000 LINE MINIMIZER BRACKET: DX 1.16475e-05 3.11715e-05 DU -0.456706 3.63174 DUDX -81857.3 3353.67 229114 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 9391.3955 13881.8447 7203.7434 3595.0026 -63.0116 6921.1030 0.0000 38343.0473 0.0000 79273.1250 0.0000 79273.1250 79273.1250 0.0000 LINE MINIMIZER BRACKET: DX 1.16475e-06 3.11715e-05 DU -0.000999533 3.63174 DUDX -5146.45 3353.67 229114 LINE MINIMIZER REDUCING GRADIENT FROM 803542 TO 803.542 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 9410.1072 13843.9288 7215.1894 3595.4155 -63.0284 6888.1178 0.0000 38344.3707 0.0000 79234.1010 0.0000 79234.1010 79234.1010 0.0000 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 9450.8848 13818.8780 7336.4688 3602.8031 -63.0417 6871.3433 0.0000 38345.7061 0.0000 79363.0424 0.0000 79363.0424 79363.0424 0.0000 LINE MINIMIZER BRACKET: DX 0.000156827 0.000156827 DU -39.024 128.941 DUDX -803542 293124 1.34275e+06 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 9402.8962 13852.9195 7200.9229 3594.6109 -63.0242 6895.5070 0.0000 38344.0115 0.0000 79227.8438 0.0000 79227.8438 79227.8438 0.0000 LINE MINIMIZER BRACKET: DX 0.000114416 4.24108e-05 DU -45.2812 6.25722 DUDX -803542 1455.17 293124 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 9401.2253 13855.5057 7198.4768 3594.4818 -63.0230 6897.6985 0.0000 38343.9148 0.0000 79228.2799 0.0000 79228.2799 79228.2799 0.0000 LINE MINIMIZER BRACKET: DX 1.14416e-05 4.24108e-05 DU -0.436087 6.25722 DUDX -77695.7 1455.17 293124 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 9402.7239 13853.1750 7200.6513 3594.5963 -63.0241 6895.7224 0.0000 38344.0019 0.0000 79227.8467 0.0000 79227.8467 79227.8467 0.0000 LINE MINIMIZER BRACKET: DX 1.14416e-06 4.24108e-05 DU -0.00295549 6.25722 DUDX -6452.15 1455.17 293124 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 9402.8651 13852.9655 7200.8735 3594.6082 -63.0242 6895.5458 0.0000 38344.0098 0.0000 79227.8437 0.0000 79227.8437 79227.8437 0.0000 LINE MINIMIZER BRACKET: DX 9.38016e-07 2.06147e-07 DU -0.00304626 9.07716e-05 DUDX -6452.15 30.6216 1455.17 LINE MINIMIZER REDUCING GRADIENT FROM 825578 TO 825.578 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 9433.0565 13823.7129 7189.6054 3602.6669 -63.0605 6853.3166 0.0000 38345.3497 0.0000 79184.6476 0.0000 79184.6476 79184.6476 0.0000 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 9485.2481 13808.2440 7283.1795 3617.5768 -63.0937 6828.2307 0.0000 38346.6998 0.0000 79306.0851 0.0000 79306.0851 79306.0851 0.0000 LINE MINIMIZER BRACKET: DX 0.000148642 0.000148642 DU -43.1961 121.437 DUDX -825578 253677 1.38238e+06 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 9424.0798 13829.2977 7183.0985 3600.1763 -63.0523 6861.6997 0.0000 38345.0365 0.0000 79180.3362 0.0000 79180.3362 79180.3362 0.0000 LINE MINIMIZER BRACKET: DX 0.000114003 3.46393e-05 DU -47.5075 4.31143 DUDX -825578 -4117.23 253677 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 9424.9240 13828.7056 7183.4930 3600.4085 -63.0531 6860.8205 0.0000 38345.0678 0.0000 79180.3662 0.0000 79180.3662 79180.3662 0.0000 LINE MINIMIZER BRACKET: DX 0.000114003 3.46393e-06 DU -47.5075 0.0300678 DUDX -825578 -4117.23 21488.4 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 9424.2148 13829.2020 7183.1581 3600.2134 -63.0524 6861.5577 0.0000 38345.0416 0.0000 79180.3350 0.0000 79180.3350 79180.3350 0.0000 LINE MINIMIZER BRACKET: DX 5.57211e-07 2.90672e-06 DU -0.00111992 0.0311877 DUDX -4117.23 -1.01409 21488.4 LINE MINIMIZER REDUCING GRADIENT FROM 800708 TO 800.708 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 9432.5801 13809.8288 7176.0081 3609.1089 -63.0946 6820.7398 0.0000 38346.4320 0.0000 79131.6031 0.0000 79131.6031 79131.6031 0.0000 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 9461.6135 13805.4312 7262.9677 3624.2214 -63.1344 6798.1222 0.0000 38347.8338 0.0000 79237.0554 0.0000 79237.0554 79237.0554 0.0000 LINE MINIMIZER BRACKET: DX 0.000156288 0.000156288 DU -48.732 105.452 DUDX -800708 178132 1.17365e+06 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 9429.5345 13812.2396 7170.3221 3607.0299 -63.0871 6826.8726 0.0000 38346.1783 0.0000 79129.0900 0.0000 79129.0900 79129.0900 0.0000 LINE MINIMIZER BRACKET: DX 0.000127877 2.84115e-05 DU -51.245 2.513 DUDX -800708 -1119.81 178132 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 9429.8084 13811.9763 7170.7503 3607.2286 -63.0879 6826.2328 0.0000 38346.2037 0.0000 79129.1123 0.0000 79129.1123 79129.1123 0.0000 LINE MINIMIZER BRACKET: DX 0.000127877 2.84115e-06 DU -51.245 0.0222141 DUDX -800708 -1119.81 16774.3 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 9429.5616 13812.2131 7170.3635 3607.0497 -63.0872 6826.8084 0.0000 38346.1809 0.0000 79129.0900 0.0000 79129.0900 79129.0900 0.0000 LINE MINIMIZER BRACKET: DX 2.84115e-07 2.55704e-06 DU -5.31293e-05 0.0222672 DUDX -1119.81 669.286 16774.3 LINE MINIMIZER REDUCING GRADIENT FROM 760100 TO 760.1 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 9430.7539 13789.5098 7196.0906 3606.0663 -63.1148 6790.8177 0.0000 38347.6990 0.0000 79097.8225 0.0000 79097.8225 79097.8225 0.0000 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 9454.7352 13783.6279 7351.8918 3612.7633 -63.1397 6775.6475 0.0000 38349.2292 0.0000 79264.7552 0.0000 79264.7552 79264.7552 0.0000 LINE MINIMIZER BRACKET: DX 0.000178837 0.000178837 DU -31.2675 166.933 DUDX -760100 380005 1.47764e+06 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: 79.9202, 0.0371576/step Wall: 80.2929, 0.0373005/step, 0 hours remaining, 98.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 9430.7539 13789.5098 7196.0906 3606.0663 -63.1148 6790.8177 0.0000 38347.6990 0.0000 79097.8225 0.0000 79097.8225 79097.8225 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE domain-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, 98.082 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, 98.082 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 200000 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 9430.7539 13789.5098 7196.0906 3606.0663 -63.1148 6790.8177 0.0000 38347.6990 7115.8594 86213.6819 295.3046 79097.8225 86134.1715 295.3046 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 10352.2668 14023.2722 7281.4616 3766.3897 -63.1669 5868.0699 0.0000 38434.4004 7035.0900 86697.7837 291.9527 79662.6937 86748.1038 230.4950 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 10161.5258 12806.7867 6980.0752 3787.8847 -61.8793 4599.9420 0.0000 38582.2097 8219.0600 85075.6050 341.0868 76856.5450 85135.5173 324.8070 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 9603.9277 12200.1941 7001.5897 3768.7919 -60.3078 3520.8112 0.0000 38761.9806 8286.1248 83083.1122 343.8700 74796.9875 83158.8325 343.8762 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 9301.5449 11697.7799 6863.0025 3792.6372 -60.1764 3197.6493 0.0000 38752.7614 7927.2674 81472.4662 328.9776 73545.1988 81520.3472 335.6099 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 8909.6850 11391.5385 6744.8889 3786.0950 -59.7388 2822.5937 0.0000 38786.9661 7769.0840 80151.1124 322.4131 72382.0284 80212.8605 330.6142 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 8581.3886 11180.6380 6518.3280 3789.3413 -59.2172 2646.4042 0.0000 38715.3033 7773.6232 79145.8093 322.6014 71372.1862 79203.0904 323.9215 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 8278.7545 11024.4383 6538.0553 3648.8336 -58.8160 2521.6021 0.0000 38646.9409 7672.2015 78272.0102 318.3925 70599.8088 78329.5868 321.1411 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 8131.3683 10891.6157 6437.2944 3669.5217 -57.7333 2251.7516 0.0000 38616.7569 7581.7705 77522.3457 314.6397 69940.5752 77589.1594 319.1096 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 7951.8997 10640.7188 6385.8474 3750.9795 -57.8396 2237.4485 0.0000 38572.9560 7405.7642 76887.7746 307.3355 69482.0104 76949.2633 311.7478 TMD 3000 Domain: 1 2.29271 3.07851 TMD 3000 Domain: 2 2.29271 3.28903 TMD 3000 Domain: 3 2.29271 3.19942 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: 101.182, 0.0212023/step Wall: 101.662, 0.0213087/step, 1.1779 hours remaining, 98.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 8034.3769 10585.5319 6272.2163 3619.2265 -58.5908 2130.4891 0.0000 38500.4538 7257.7623 76341.4660 301.1935 69083.7037 76402.5808 303.4988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE domain-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, 98.773 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, 98.773 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 7886.1702 10480.3755 6276.6955 3683.3320 -58.5088 2039.7308 0.0000 38435.2806 7242.7109 75985.7868 300.5689 68743.0759 76053.8454 302.0346 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 7818.2923 10473.5165 6223.6820 3629.3271 -60.1214 2048.1848 0.0000 38374.2460 7149.3037 75656.4312 296.6925 68507.1275 75714.4505 299.7896 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 7739.1730 10463.2881 6229.9112 3708.0616 -58.7051 2021.4563 0.0000 38310.0543 7125.9339 75539.1731 295.7227 68413.2393 75597.4775 297.6187 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 7850.8617 10299.0921 6212.5013 3641.8873 -57.9073 1994.9159 0.0000 38276.0798 7168.7506 75386.1815 297.4995 68217.4309 75449.9769 297.1689 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 7891.2414 10341.1340 6174.5405 3667.1520 -57.3891 1878.8385 0.0000 38215.5135 7130.2006 75241.2313 295.8997 68111.0307 75307.0845 298.6429 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 7939.9132 10342.2096 6198.1838 3611.4251 -59.5675 1717.6754 0.0000 38195.5004 7237.0782 75182.4181 300.3351 67945.3400 75253.0344 299.3775 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 7870.9030 10248.5813 6240.7645 3683.3180 -58.5817 1747.1170 0.0000 38185.9382 7097.8307 75015.8711 294.5564 67918.0404 75085.7446 298.2269 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 7830.6142 10220.8245 6178.1645 3657.3792 -57.2320 1750.9747 0.0000 38174.0330 7078.3682 74833.1263 293.7487 67754.7582 74892.9602 295.4880 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 7830.6617 10259.7070 6192.8378 3623.5361 -58.3253 1694.7172 0.0000 38145.5234 6943.1892 74631.8473 288.1389 67688.6580 74699.8204 293.4022 TMD 4000 Domain: 1 2.28107 3.08592 TMD 4000 Domain: 2 2.28107 3.21805 TMD 4000 Domain: 3 2.28107 3.23686 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: 122.272, 0.0210899/step Wall: 122.829, 0.021168/step, 1.16424 hours remaining, 98.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 7725.9392 10368.1929 6228.3648 3612.4822 -60.6110 1661.2548 0.0000 38103.0119 7095.6519 74734.2867 294.4660 67638.6348 74805.3155 294.2745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE domain-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, 98.773 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, 98.773 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 7748.9545 10264.1695 6165.4641 3604.6270 -57.5324 1701.8099 0.0000 38065.3906 7121.5746 74614.4578 295.5418 67492.8832 74673.6347 295.6856 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 7817.0638 10314.4052 6234.0340 3591.0334 -58.3670 1610.4332 0.0000 38044.4779 7082.6083 74635.6888 293.9247 67553.0805 74702.6501 295.1178 LDB: ============= START OF LOAD BALANCING ============== 129.33 LDB: ============== END OF LOAD BALANCING =============== 129.33 LDB: =============== DONE WITH MIGRATION ================ 129.33 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 7744.9223 10304.7848 6136.8573 3629.2577 -58.3701 1591.9433 0.0000 38062.5674 7134.7980 74546.7607 296.0905 67411.9627 74617.0101 296.4259 LDB: ============= START OF LOAD BALANCING ============== 131.474 LDB: ============== END OF LOAD BALANCING =============== 131.474 LDB: =============== DONE WITH MIGRATION ================ 131.475 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 7728.9338 10181.4942 6179.8559 3618.8317 -56.7445 1606.8718 0.0000 38049.9987 7116.1029 74425.3445 295.3147 67309.2417 74493.1546 295.2724 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 7717.4565 10177.3307 6219.4340 3563.0197 -56.9674 1503.9111 0.0000 38050.1858 7119.0626 74293.4328 295.4375 67174.3703 74363.0255 293.2083 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 7779.3576 10195.9136 6186.0542 3655.8762 -58.8842 1501.1957 0.0000 38056.2718 7003.4988 74319.2838 290.6417 67315.7850 74383.0919 292.9813 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 7768.0540 10030.9177 6216.9706 3639.1517 -59.1487 1460.1832 0.0000 38042.4491 7163.3591 74261.9366 297.2758 67098.5775 74330.6287 297.3307 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 7683.9020 10024.5309 6156.4856 3745.7476 -58.3083 1457.5121 0.0000 38025.5336 7234.6060 74270.0096 300.2325 67035.4036 74337.5902 299.2699 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 7619.3062 10053.9792 6125.7546 3686.9702 -59.0570 1499.3977 0.0000 38018.9407 7248.0342 74193.3259 300.7898 66945.2917 74264.0127 300.0053 TMD 5000 Domain: 1 2.26943 3.0615 TMD 5000 Domain: 2 2.26943 3.25132 TMD 5000 Domain: 3 2.26943 3.23215 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: 143.541, 0.0212692/step Wall: 144.179, 0.0213499/step, 1.16832 hours remaining, 98.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 7759.6598 10179.1737 6103.1057 3696.8115 -60.1663 1405.9809 0.0000 37996.4630 7091.8149 74172.8432 294.3067 67081.0283 74232.3482 300.5664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE domain-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, 98.930 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, 98.930 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 7532.8277 9964.7504 6120.3194 3714.4848 -59.5571 1482.5792 0.0000 37987.8013 7262.9854 74006.1913 301.4102 66743.2058 74079.7543 300.1290 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 7654.7741 9972.8290 6161.7159 3677.0242 -59.7993 1386.4953 0.0000 37978.3622 7189.2936 73960.6951 298.3521 66771.4015 74027.9716 299.4680 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 7755.1373 10024.7610 6120.6239 3636.5211 -59.6611 1373.4419 0.0000 37999.4813 7229.2839 74079.5893 300.0116 66850.3054 74150.3442 299.7715 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 7800.9989 9967.0759 6071.8997 3680.0060 -58.0251 1382.5027 0.0000 37987.7763 7282.2126 74114.4471 302.2082 66832.2345 74189.6583 301.7391 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 7604.9143 10042.9039 6093.1714 3642.7192 -59.3750 1456.2254 0.0000 38001.5175 7178.1051 73960.1817 297.8877 66782.0767 74029.5008 300.5314 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 7626.1540 10026.3985 6090.9103 3665.4078 -58.2281 1408.0730 0.0000 37994.0803 7219.7203 73972.5162 299.6148 66752.7958 74037.2991 300.4021 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 7660.3153 10007.7363 6092.9725 3633.6058 -58.2107 1406.0052 0.0000 37990.0690 7161.9297 73894.4231 297.2165 66732.4934 73958.1648 300.8884 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 7796.9826 9884.5228 6168.9554 3701.3926 -58.8572 1233.4454 0.0000 37997.1788 7106.1609 73829.7812 294.9021 66723.6203 73899.0684 298.2774 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 7732.2163 9965.1781 6131.2989 3605.2971 -58.8317 1367.8417 0.0000 37987.7190 7142.5874 73873.3067 296.4138 66730.7193 73940.3624 297.8891 TMD 6000 Domain: 1 2.2578 3.07333 TMD 6000 Domain: 2 2.2578 3.24164 TMD 6000 Domain: 3 2.2578 3.28772 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: 164.878, 0.021337/step Wall: 165.654, 0.0214749/step, 1.16919 hours remaining, 98.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 7670.8152 10080.9771 6072.0290 3630.1493 -59.8591 1337.9049 0.0000 37970.2881 7225.1584 73927.4628 299.8404 66702.3044 74003.1761 299.7305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE domain-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, 98.930 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 7754.7925 9999.0905 6102.5879 3655.9055 -59.2481 1361.6380 0.0000 37925.4700 7173.6456 73913.8818 297.7027 66740.2362 73987.4956 299.6458 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 7835.1816 9868.9096 6128.3856 3670.5413 -59.7521 1315.4076 0.0000 37928.9588 7146.7181 73834.3504 296.5852 66687.6324 73907.5172 299.6331 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 7696.8203 9932.4114 6174.6157 3688.3911 -60.4592 1363.5163 0.0000 37937.4315 7184.5123 73917.2394 298.1536 66732.7271 73993.9843 299.7662 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 7619.6734 9961.9215 6189.8915 3614.5547 -61.1037 1411.2975 0.0000 37912.7459 7173.0255 73822.0062 297.6769 66648.9808 73892.1749 299.0306 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 7739.7828 9957.1249 6080.8185 3605.7922 -59.9768 1319.9500 0.0000 37903.7267 7207.0559 73754.2741 299.0892 66547.2182 73824.9437 298.1735 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 7709.1249 9927.3791 6110.5361 3587.3468 -59.5111 1279.0582 0.0000 37930.4665 7225.3250 73709.7255 299.8473 66484.4005 73778.8659 297.0044 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 7704.1429 9946.0499 6107.3703 3595.6556 -60.4647 1314.3818 0.0000 37927.7575 7209.9472 73744.8406 299.2092 66534.8933 73820.1571 297.8583 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 7626.3198 9903.3615 6098.4882 3706.0400 -59.4937 1328.1469 0.0000 37922.4466 7190.2763 73715.5856 298.3928 66525.3093 73791.7159 298.6285 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 7660.3599 9915.5994 6167.4748 3677.6827 -58.5476 1279.7980 0.0000 37930.7168 7229.1205 73802.2044 300.0049 66573.0839 73873.2068 298.4839 TMD 7000 Domain: 1 2.24616 3.07613 TMD 7000 Domain: 2 2.24616 3.22249 TMD 7000 Domain: 3 2.24616 3.26449 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: 186.178, 0.0212996/step Wall: 187.061, 0.021407/step, 1.15954 hours remaining, 98.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 7691.4369 9922.3820 6140.8307 3674.9988 -59.4294 1339.2824 0.0000 37902.8527 7166.7184 73779.0727 297.4152 66612.3543 73853.0592 298.0720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE domain-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, 98.930 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 7703.6706 9897.1702 6155.3625 3668.3201 -62.1453 1314.7274 0.0000 37889.2901 7217.1774 73783.5731 299.5092 66566.3956 73856.0694 297.9741 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 7688.3880 10014.1926 6117.2259 3582.6788 -60.6530 1348.4594 0.0000 37914.1437 7166.8711 73771.3065 297.4215 66604.4353 73845.0841 297.8711 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 7672.9410 9899.2451 6156.6451 3602.6601 -60.9907 1354.8695 0.0000 37912.8434 7097.8607 73636.0742 294.5576 66538.2134 73710.1582 298.3491 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 7695.3495 9831.9994 6049.5943 3715.1092 -59.0395 1314.7402 0.0000 37904.2780 7259.3759 73711.4070 301.2604 66452.0311 73788.1151 296.8876 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 7665.7395 9836.2345 6104.0507 3609.4741 -60.7469 1375.6289 0.0000 37897.6774 7210.3832 73638.4414 299.2273 66428.0582 73707.1490 297.7113 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 7747.7553 9906.1978 6080.9703 3663.4556 -60.6898 1307.3561 0.0000 37900.9912 7142.0862 73688.1227 296.3930 66546.0365 73760.2431 297.7304 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 7633.0999 9862.4211 6111.2633 3722.7359 -59.4550 1252.2594 0.0000 37901.8633 7249.0123 73673.2003 300.8304 66424.1880 73755.6248 297.8570 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 7618.8031 9831.2100 6131.4699 3713.3994 -59.4401 1341.8453 0.0000 37907.7010 7121.4682 73606.4567 295.5373 66484.9885 73675.0002 297.1718 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 7643.5720 9880.6195 6148.7620 3610.8186 -59.2321 1311.4947 0.0000 37916.6118 7155.0753 73607.7217 296.9320 66452.6464 73674.0077 296.8353 TMD 8000 Domain: 1 2.23452 3.03414 TMD 8000 Domain: 2 2.23452 3.25257 TMD 8000 Domain: 3 2.23452 3.29492 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: 207.446, 0.0212684/step Wall: 208.41, 0.0213486/step, 1.15045 hours remaining, 99.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 7663.3392 9983.1851 6086.2145 3664.8324 -60.3473 1253.7027 0.0000 37899.9275 7099.0266 73589.8806 294.6060 66490.8540 73667.8994 297.6264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE domain-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, 99.172 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 7603.2836 9873.2856 6071.6102 3619.8097 -58.7183 1478.2464 0.0000 37865.7824 7133.5453 73586.8448 296.0385 66453.2996 73657.1208 296.7293 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 7515.6605 9987.7657 6048.8944 3664.5724 -58.0405 1400.1582 0.0000 37859.8879 7158.4995 73577.3982 297.0741 66418.8987 73655.0199 298.1028 LDB: ============= START OF LOAD BALANCING ============== 214.932 LDB: ============== END OF LOAD BALANCING =============== 214.932 LDB: =============== DONE WITH MIGRATION ================ 214.932 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 7626.2586 9834.1618 6161.8655 3640.8138 -59.6214 1317.7839 0.0000 37850.0679 7059.9878 73431.3180 292.9859 66371.3301 73497.8207 295.2565 LDB: ============= START OF LOAD BALANCING ============== 217.086 LDB: ============== END OF LOAD BALANCING =============== 217.086 LDB: =============== DONE WITH MIGRATION ================ 217.086 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 7697.8167 10024.3977 6099.5920 3596.4613 -58.5170 1225.0227 0.0000 37854.3078 7010.7866 73449.8678 290.9441 66439.0813 73522.8473 293.7949 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 7592.6808 9953.8720 6106.5825 3624.0763 -58.0076 1311.5040 0.0000 37860.1229 7017.0014 73407.8322 291.2020 66390.8308 73474.6339 294.4170 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 7674.0586 9781.9400 6119.6929 3616.4299 -58.1425 1389.6781 0.0000 37871.3971 7054.4091 73449.4632 292.7544 66395.0540 73515.6171 294.4053 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 7618.3929 9912.7404 6110.6393 3641.5028 -58.6054 1324.8577 0.0000 37841.4205 7049.6069 73440.5550 292.5551 66390.9481 73516.6019 293.9831 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 7563.0288 9798.2642 6114.6605 3643.7740 -58.5282 1417.9455 0.0000 37856.0253 7102.7831 73437.9532 294.7619 66335.1701 73507.7790 295.0721 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 7637.3961 9958.1548 6059.3257 3592.7891 -58.8775 1296.6171 0.0000 37855.1359 7065.7714 73406.3126 293.2260 66340.5412 73482.4316 294.7451 TMD 9000 Domain: 1 2.22288 3.03701 TMD 9000 Domain: 2 2.22288 3.23137 TMD 9000 Domain: 3 2.22288 3.31343 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: 228.815, 0.0213682/step Wall: 229.91, 0.0215003/step, 1.15265 hours remaining, 99.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 7724.2713 9842.8274 6099.4208 3604.4526 -58.9917 1360.7965 0.0000 37854.1524 7051.9906 73478.9199 292.6541 66426.9293 73544.6937 296.1004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE domain-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, 99.172 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 7698.5728 9914.8215 6101.3464 3636.5820 -59.6867 1274.3485 0.0000 37850.3827 7181.0530 73597.4202 298.0101 66416.3672 73666.3372 296.7970 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 7582.6801 9917.8453 6178.4300 3631.9687 -60.3995 1333.8951 0.0000 37843.9514 7180.8439 73609.2148 298.0014 66428.3709 73681.3505 299.0814 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 7555.3130 10031.5170 6083.9642 3595.7539 -59.0382 1250.6185 0.0000 37849.0590 7267.4037 73574.5910 301.5936 66307.1873 73643.4695 299.3055 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 7616.6130 9987.4234 6044.1946 3607.2588 -58.8797 1294.4278 0.0000 37821.4879 7246.7885 73559.3143 300.7381 66312.5258 73630.1682 299.3242 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 7794.7460 9991.2736 6023.1788 3629.3251 -58.8322 1215.5220 0.0000 37815.0190 7167.4832 73577.7154 297.4469 66410.2322 73652.7964 298.7789 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 7649.8967 10028.7429 6014.5154 3599.0227 -61.2612 1235.5023 0.0000 37829.3073 7195.5942 73491.3203 298.6135 66295.7261 73564.1255 298.2630 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 7590.8165 9976.8954 6072.5738 3664.1812 -60.5353 1203.4014 0.0000 37817.7030 7219.9711 73485.0071 299.6252 66265.0360 73557.2316 297.7730 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 7645.5911 9912.6380 6079.4464 3694.2535 -60.5190 1324.8785 0.0000 37802.0393 7126.4614 73524.7892 295.7446 66398.3278 73596.5586 298.6507 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 7641.5210 9962.0253 6050.5020 3633.8836 -59.5491 1245.6505 0.0000 37826.9489 7111.6073 73412.5896 295.1281 66300.9823 73489.3722 298.0554 TMD 10000 Domain: 1 2.21124 3.02917 TMD 10000 Domain: 2 2.21124 3.18626 TMD 10000 Domain: 3 2.21124 3.32692 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: 250.534, 0.0217194/step Wall: 251.722, 0.021812/step, 1.16331 hours remaining, 99.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 7660.5499 9975.0507 6051.5337 3607.2109 -58.8131 1245.4283 0.0000 37826.9998 7086.4507 73394.4107 294.0841 66307.9600 73467.6476 295.4443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE domain-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, 99.172 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 7589.4191 9906.9494 6039.1982 3601.5655 -58.9722 1354.6129 0.0000 37800.0050 7093.1004 73325.8783 294.3601 66232.7779 73397.3883 294.5890 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 7623.2396 9998.5900 6016.5892 3664.6265 -58.7980 1217.2545 0.0000 37808.1607 7034.6154 73304.2779 291.9330 66269.6625 73378.9744 295.2204 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 7664.7623 9956.9365 5997.7396 3639.0058 -59.9871 1244.8457 0.0000 37797.5291 7109.0860 73349.9178 295.0235 66240.8319 73416.7833 295.0197 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 7650.2765 9998.7273 5985.5883 3687.9020 -60.1836 1244.9267 0.0000 37795.2348 7191.7696 73494.2416 298.4548 66302.4721 73566.9597 297.7419 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 7621.5473 9954.9579 6062.4033 3634.1471 -61.3580 1262.6466 0.0000 37780.3153 7230.0994 73484.7590 300.0455 66254.6596 73553.1506 299.8563 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 7592.7327 10013.3166 6065.6545 3640.6669 -59.4562 1289.8832 0.0000 37771.8564 7122.8139 73437.4681 295.5932 66314.6542 73512.4418 299.3196 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 7626.7943 10144.9616 6031.5880 3591.3744 -59.8881 1178.7237 0.0000 37775.2051 7150.3042 73439.0633 296.7340 66288.7591 73510.8202 297.1257 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 7631.0372 10004.3464 6040.1434 3590.3434 -59.8362 1207.8396 0.0000 37785.1767 7157.8747 73356.9253 297.0482 66199.0506 73434.7664 297.6785 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 7643.8280 9963.3199 5989.1213 3672.1253 -60.3311 1278.7296 0.0000 37790.9365 7183.4911 73461.2205 298.1113 66277.7295 73532.6071 297.9434 TMD 11000 Domain: 1 2.19961 3.05368 TMD 11000 Domain: 2 2.19961 3.15026 TMD 11000 Domain: 3 2.19961 3.32547 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: 272.684, 0.0221504/step Wall: 273.954, 0.0222316/step, 1.17951 hours remaining, 99.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 7558.6639 10049.3042 6032.2617 3613.1068 -59.8586 1275.5920 0.0000 37803.8826 7111.4377 73384.3903 295.1211 66272.9527 73453.5202 297.1076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE domain-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 7590.3241 10059.9513 6029.0432 3648.6293 -60.1790 1186.3746 0.0000 37800.3061 7141.6707 73396.1204 296.3757 66254.4496 73470.8608 297.0660 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 7624.7823 9908.8302 6019.5592 3641.9293 -58.7200 1292.5135 0.0000 37782.2033 7134.8429 73345.9408 296.0924 66211.0979 73411.8949 297.0859 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 7633.7268 9880.9510 6044.2754 3684.7407 -59.0780 1289.1979 0.0000 37776.2168 7221.2028 73471.2334 299.6763 66250.0306 73537.0916 298.0749 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 7571.7559 9942.5952 6086.8908 3676.3724 -59.5279 1199.6800 0.0000 37800.9624 7168.5325 73387.2612 297.4905 66218.7287 73458.1423 298.6498 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 7557.5487 10026.2823 6058.9643 3599.1481 -58.5376 1195.1155 0.0000 37792.2523 7189.3433 73360.1168 298.3541 66170.7735 73437.2667 299.1728 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 7524.0468 9923.6119 6018.3420 3671.1082 -60.2328 1246.6667 0.0000 37738.7394 7240.6659 73302.9481 300.4840 66062.2822 73370.2235 298.3418 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 7503.6647 10024.9465 6005.9256 3587.0184 -59.9535 1354.3456 0.0000 37730.8299 7164.6981 73311.4752 297.3314 66146.7772 73380.0734 296.9553 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 7604.0325 10116.1947 6007.4831 3537.2300 -58.3997 1256.8039 0.0000 37748.4011 7117.7246 73329.4702 295.3820 66211.7456 73398.2547 297.2319 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 7600.3532 10012.6252 5981.1713 3578.0505 -59.5906 1260.0563 0.0000 37760.7366 7232.9468 73366.3494 300.1636 66133.4026 73446.6391 299.3553 TMD 12000 Domain: 1 2.18797 3.08506 TMD 12000 Domain: 2 2.18797 3.13908 TMD 12000 Domain: 3 2.18797 3.36065 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: 294.866, 0.0221815/step Wall: 296.217, 0.0222636/step, 1.17502 hours remaining, 99.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 7691.2803 9897.4280 6024.6736 3660.0449 -60.3647 1216.3109 0.0000 37774.4357 7151.2498 73355.0584 296.7733 66203.8086 73423.7075 299.3890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE domain-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 7608.8473 9981.3790 6042.9138 3657.0552 -60.9552 1252.4138 0.0000 37755.1402 7137.1335 73373.9275 296.1874 66236.7940 73446.0154 299.8153 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 7545.4981 9992.6718 6078.5883 3674.2371 -60.4043 1208.4943 0.0000 37737.6745 7225.5248 73402.2846 299.8556 66176.7598 73471.8431 300.2438 LDB: ============= START OF LOAD BALANCING ============== 303.016 LDB: ============== END OF LOAD BALANCING =============== 303.016 LDB: =============== DONE WITH MIGRATION ================ 303.016 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 7630.4202 9967.2308 6048.8155 3604.3593 -61.5555 1214.3591 0.0000 37750.2298 7240.6680 73394.5272 300.4841 66153.8592 73466.0902 299.9893 LDB: ============= START OF LOAD BALANCING ============== 305.254 LDB: ============== END OF LOAD BALANCING =============== 305.257 LDB: =============== DONE WITH MIGRATION ================ 305.258 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 7704.9403 9972.0008 6033.5808 3589.6336 -61.0568 1244.2633 0.0000 37747.5309 7178.4725 73409.3655 297.9030 66230.8929 73483.2920 300.3901 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 7626.7339 9968.9948 6038.6778 3594.6341 -59.2129 1288.4955 0.0000 37738.7936 7182.6982 73379.8151 298.0784 66197.1169 73453.1227 300.5262 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 7577.8048 10119.1795 6005.3349 3584.2718 -59.3233 1214.3376 0.0000 37749.7477 7162.4511 73353.8042 297.2381 66191.3530 73426.3790 299.6818 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 7590.8876 9985.3649 5963.3150 3649.2517 -59.5735 1196.0633 0.0000 37759.0800 7189.9353 73274.3243 298.3787 66084.3890 73352.5297 298.9358 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 7589.6743 9980.9784 5982.4867 3618.2546 -58.4655 1257.1951 0.0000 37785.0445 7107.7724 73262.9406 294.9690 66155.1682 73323.2944 298.1240 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 7677.2232 9820.7150 5971.4217 3678.1160 -61.1865 1229.2726 0.0000 37799.7797 7200.6258 73315.9674 298.8223 66115.3416 73386.2352 298.7445 TMD 13000 Domain: 1 2.17633 3.04497 TMD 13000 Domain: 2 2.17633 3.08912 TMD 13000 Domain: 3 2.17633 3.35511 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: 316.605, 0.021739/step Wall: 318.103, 0.0218857/step, 1.149 hours remaining, 99.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 7638.4304 9950.0320 5980.4470 3597.6743 -60.0688 1270.7826 0.0000 37757.5185 7128.1073 73262.9233 295.8129 66134.8160 73330.8600 297.1590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE domain-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 7585.3823 9954.2383 6009.8401 3648.6075 -59.2980 1171.3454 0.0000 37769.7353 7190.3102 73270.1611 298.3943 66079.8509 73343.7600 297.7144 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 7558.4176 10024.3145 6058.5968 3603.0950 -59.4628 1231.9995 0.0000 37766.8614 7147.6320 73331.4539 296.6231 66183.8219 73397.4598 298.2178 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 7564.7877 9996.2345 5989.3001 3673.6041 -58.5923 1221.5864 0.0000 37763.4694 7232.7626 73383.1524 300.1560 66150.3898 73456.4805 299.5364 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 7623.6726 9938.7178 6027.5162 3610.8505 -60.7601 1257.8251 0.0000 37760.5014 7156.7621 73315.0856 297.0020 66158.3235 73388.4887 298.2622 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 7710.9114 9915.9468 5992.6077 3614.3941 -61.8553 1148.8301 0.0000 37752.9716 7321.5689 73395.3753 303.8414 66073.8064 73466.4010 300.2363 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 7588.5624 9878.9421 6055.9951 3672.4686 -61.2072 1219.3237 0.0000 37693.2662 7361.6464 73408.9975 305.5046 66047.3510 73492.1495 302.6879 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 7600.1872 10024.7630 6042.6402 3623.6389 -60.0115 1192.4338 0.0000 37713.3079 7290.2188 73427.1783 302.5404 66136.9594 73504.3370 302.1313 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 7597.4008 10007.0323 6019.0305 3638.9372 -59.2720 1210.5558 0.0000 37722.6361 7346.0518 73482.3725 304.8574 66136.3206 73555.8574 301.5736 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 7599.6824 9984.9820 6000.8159 3650.9054 -59.7941 1199.1533 0.0000 37744.5002 7412.7478 73532.9929 307.6253 66120.2451 73616.7131 303.5504 TMD 14000 Domain: 1 2.16469 3.09254 TMD 14000 Domain: 2 2.16469 3.09447 TMD 14000 Domain: 3 2.16469 3.36208 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: 338.14, 0.0215354/step Wall: 339.715, 0.0216118/step, 1.12862 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 7570.4113 9962.7513 5974.1976 3712.8231 -59.6418 1211.5874 0.0000 37741.9874 7335.8042 73449.9204 304.4322 66114.1162 73526.3983 302.5239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE domain-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 7549.1175 10032.6198 6042.4946 3611.7341 -58.6476 1195.7597 0.0000 37758.7008 7357.0976 73488.8766 305.3158 66131.7789 73561.7613 304.0141 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 7654.3724 10040.1411 6059.7442 3584.3610 -59.3195 1208.2013 0.0000 37727.7657 7219.4713 73434.7375 299.6044 66215.2662 73510.2913 303.1365 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 7613.0636 10077.4434 5993.6392 3611.9493 -58.6603 1176.7153 0.0000 37752.0845 7320.5383 73486.7734 303.7987 66166.2351 73553.9236 302.5714 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 7608.1556 10054.8754 5998.1136 3587.0366 -59.7509 1263.2115 0.0000 37741.7078 7343.3138 73536.6634 304.7438 66193.3496 73609.7802 302.7662 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 7616.8894 10016.3431 6044.6447 3632.3592 -59.4192 1257.7000 0.0000 37736.2241 7327.6925 73572.4337 304.0955 66244.7412 73637.4781 305.2382 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 7671.6917 9899.9709 6031.2565 3592.1037 -58.6233 1297.4285 0.0000 37728.3549 7284.9577 73447.1405 302.3221 66162.1828 73522.4972 302.1686 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 7636.9951 9886.3660 5995.3846 3662.0292 -59.6540 1275.6435 0.0000 37725.2369 7273.7941 73395.7953 301.8588 66122.0012 73468.9961 301.0189 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 7533.9187 9997.5903 6004.9777 3639.8277 -58.3756 1303.8134 0.0000 37732.9765 7244.1813 73398.9101 300.6299 66154.7288 73466.9871 301.5028 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 7565.6243 9994.8199 5990.1525 3669.4755 -61.0346 1141.1432 0.0000 37769.5288 7332.6373 73402.3468 304.3008 66069.7095 73478.0358 302.3305 TMD 15000 Domain: 1 2.15305 3.06729 TMD 15000 Domain: 2 2.15305 3.10044 TMD 15000 Domain: 3 2.15305 3.3717 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: 359.701, 0.0215603/step Wall: 361.354, 0.0216393/step, 1.12404 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 7616.4619 9895.5749 5981.6460 3683.2523 -61.1954 1203.9060 0.0000 37792.7776 7149.8541 73262.2773 296.7153 66112.4232 73325.4178 300.1225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE domain-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 7615.4861 9915.4789 6004.2880 3701.2062 -63.2166 1143.5797 0.0000 37770.0668 7200.9725 73287.8616 298.8367 66086.8891 73359.8909 298.9147 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 7452.8648 10027.6656 5999.1470 3647.7384 -63.3875 1312.4478 0.0000 37771.3642 7108.7141 73256.5544 295.0081 66147.8403 73327.0324 299.4607 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 7522.6186 9970.8738 5949.1868 3652.0044 -63.6433 1192.8437 0.0000 37756.1711 7248.1107 73228.1658 300.7929 65980.0551 73304.2434 298.3813 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 7472.2954 9933.8750 6017.2994 3615.7161 -61.5129 1255.0096 0.0000 37696.8532 7193.2168 73122.7525 298.5149 65929.5357 73198.8033 297.9379 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 7552.5015 9906.3865 5985.7808 3681.7261 -61.9273 1221.0658 0.0000 37681.9381 7131.2157 73098.6874 295.9419 65967.4717 73170.8248 296.1813 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 7523.5304 9984.8594 5985.2598 3645.0542 -58.8004 1164.0772 0.0000 37717.5962 7185.3773 73146.9544 298.1895 65961.5771 73216.2100 297.1063 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 7455.2818 9971.7387 5954.9878 3654.2517 -58.8416 1296.4427 0.0000 37715.1205 7030.5850 73019.5668 291.7657 65988.9818 73082.0401 297.2817 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 7532.7281 10009.1301 6010.3688 3597.2721 -57.5436 1189.7859 0.0000 37710.9404 7151.6546 73144.3362 296.7901 65992.6816 73225.8305 296.2760 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 7502.0148 9849.2654 5968.8030 3699.0982 -58.6367 1317.0354 0.0000 37729.3305 7120.0799 73126.9906 295.4797 66006.9107 73195.9682 297.7885 TMD 16000 Domain: 1 2.14141 3.04133 TMD 16000 Domain: 2 2.14141 3.1102 TMD 16000 Domain: 3 2.14141 3.35619 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: 381.193, 0.0214926/step Wall: 383.017, 0.0216624/step, 1.11922 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 7550.1927 9886.2285 6047.0693 3596.0115 -59.2291 1189.7187 0.0000 37723.0444 7145.4114 73078.4475 296.5310 65933.0361 73148.8779 296.0586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE domain-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 7555.3827 9893.8531 6008.4802 3651.0898 -59.6777 1219.5285 0.0000 37701.4639 7170.1083 73140.2289 297.5559 65970.1206 73206.9118 296.8369 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 7532.7683 10008.5051 5982.6434 3615.3946 -58.8585 1229.7462 0.0000 37665.5454 7248.2348 73223.9793 300.7981 65975.7446 73294.2066 298.7294 LDB: ============= START OF LOAD BALANCING ============== 389.63 LDB: ============== END OF LOAD BALANCING =============== 389.633 LDB: =============== DONE WITH MIGRATION ================ 389.634 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 7581.0732 9982.3585 5974.8172 3637.9571 -59.0374 1232.4709 0.0000 37675.4479 7073.0439 73098.1313 293.5278 66025.0874 73167.8727 298.6413 LDB: ============= START OF LOAD BALANCING ============== 391.804 LDB: ============== END OF LOAD BALANCING =============== 391.804 LDB: =============== DONE WITH MIGRATION ================ 391.804 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 7444.8624 9968.2422 5962.8381 3636.4494 -59.3678 1171.1226 0.0000 37719.8262 7271.8645 73115.8377 301.7787 65843.9732 73183.9484 296.8361 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 7535.3699 9851.6607 5974.8254 3666.5422 -61.2490 1242.8652 0.0000 37686.0910 7263.5145 73159.6199 301.4322 65896.1054 73233.8233 298.7362 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 7502.8674 10032.8060 6011.2513 3578.8946 -60.0104 1290.9747 0.0000 37688.2136 7176.6862 73221.6835 297.8289 66044.9973 73299.0911 299.2966 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 7568.1636 9882.3309 6019.5814 3668.8212 -60.2742 1228.5585 0.0000 37709.1116 7188.0131 73204.3062 298.2989 66016.2931 73278.4370 299.0852 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 7418.4928 10021.3799 5967.6665 3573.8084 -57.1950 1287.2867 0.0000 37706.6687 7290.1055 73208.2135 302.5357 65918.1080 73279.4758 298.9011 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 7521.3895 9960.4115 6048.5767 3661.6486 -59.8627 1221.3046 0.0000 37707.4418 7134.3061 73195.2161 296.0701 66060.9101 73266.4540 299.4005 TMD 17000 Domain: 1 2.12978 3.03781 TMD 17000 Domain: 2 2.12978 3.11565 TMD 17000 Domain: 3 2.12978 3.35081 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: 402.729, 0.0215362/step Wall: 404.654, 0.0216374/step, 1.11192 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 7594.8262 9974.6710 5963.6795 3642.6345 -59.9051 1136.5426 0.0000 37687.8675 7270.9595 73211.2757 301.7412 65940.3162 73288.3982 299.4853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE domain-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 7651.9686 9980.4942 5976.9849 3631.8833 -59.3687 1224.9658 0.0000 37676.5561 7094.6211 73178.1053 294.4232 66083.4842 73249.1464 299.6698 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 7489.7711 10019.5421 6095.5206 3638.0797 -60.9495 1138.1163 0.0000 37676.8726 7219.9874 73216.9402 299.6258 65996.9528 73284.7432 299.0185 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 7482.2699 9919.3827 6034.6730 3705.6613 -59.5331 1275.7690 0.0000 37684.2688 7199.9526 73242.4442 298.7944 66042.4915 73308.5312 300.8446 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 7618.8038 9951.6852 6060.4958 3671.0838 -57.9483 1154.4604 0.0000 37666.8137 7154.4853 73219.8798 296.9075 66065.3944 73295.7307 299.2335 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 7568.7053 9889.7223 6030.8457 3613.4129 -58.0940 1277.3534 0.0000 37670.4011 7156.0253 73148.3722 296.9714 65992.3468 73222.2236 298.7309 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 7519.5100 9992.9608 5974.0550 3580.1672 -56.7818 1276.3965 0.0000 37681.1286 7221.0270 73188.4631 299.6690 65967.4361 73258.3356 299.6039 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 7546.2620 9978.9126 5943.4525 3636.8305 -56.5970 1216.7201 0.0000 37698.7249 7201.9597 73166.2653 298.8777 65964.3056 73233.0301 299.4064 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 7575.8073 10018.0712 6006.7954 3655.0261 -59.3937 1186.2312 0.0000 37700.7149 7119.3753 73202.6278 295.4505 66083.2525 73276.3798 298.8816 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 7486.4849 9908.8078 6059.9385 3660.7477 -59.3292 1191.3765 0.0000 37694.4988 7273.0493 73215.5741 301.8279 65942.5249 73292.6548 299.7929 TMD 18000 Domain: 1 2.11814 3.05146 TMD 18000 Domain: 2 2.11814 3.12379 TMD 18000 Domain: 3 2.11814 3.29916 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: 424.248, 0.0215186/step Wall: 426.255, 0.021601/step, 1.10405 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 7533.7483 10099.3418 6023.6542 3614.4605 -56.5996 1144.9667 0.0000 37705.8118 7199.3215 73264.7051 298.7682 66065.3836 73338.2020 299.6911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE domain-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 7528.6855 10120.1156 6038.5466 3591.8713 -57.1298 1176.7123 0.0000 37696.5470 7158.1090 73253.4575 297.0579 66095.3485 73325.1226 300.7148 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 7650.1500 9936.8610 6029.9073 3623.5486 -59.6547 1171.9091 0.0000 37730.1513 7247.1484 73330.0210 300.7530 66082.8727 73405.3114 300.8744 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 7563.8144 10022.2034 6010.2553 3603.8753 -59.5182 1219.0571 0.0000 37709.7364 7169.1472 73238.5710 297.5160 66069.4239 73312.6181 300.2894 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 7510.0377 9978.8398 5985.2992 3648.1500 -57.3012 1228.9601 0.0000 37701.3882 7236.9233 73232.2970 300.3287 65995.3737 73305.0392 300.4942 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 7587.6465 10104.4063 5959.9026 3591.5842 -57.2208 1222.6421 0.0000 37707.3306 7148.9073 73265.1989 296.6761 66116.2915 73332.6524 300.5979 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 7602.4942 10068.3130 5991.5336 3521.8552 -59.3176 1226.3000 0.0000 37693.3965 7320.9535 73365.5285 303.8159 66044.5750 73435.9846 300.9990 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 7577.9768 9995.3445 5981.4288 3647.7919 -57.9238 1212.5025 0.0000 37688.9069 7238.5843 73284.6120 300.3976 66046.0277 73357.3204 301.2177 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 7623.9723 10021.6347 6069.0934 3636.5991 -58.1690 1133.0878 0.0000 37693.0690 7159.5874 73278.8747 297.1193 66119.2873 73345.7948 300.1515 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 7535.8464 9790.2454 6052.8988 3659.9298 -59.6392 1222.5871 0.0000 37685.9210 7245.4991 73133.2885 300.6846 65887.7894 73205.8940 298.8710 TMD 19000 Domain: 1 2.1065 3.08261 TMD 19000 Domain: 2 2.1065 3.08784 TMD 19000 Domain: 3 2.1065 3.30936 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: 445.776, 0.0215285/step Wall: 447.865, 0.0216096/step, 1.09849 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 7493.3073 10129.7804 6005.6531 3526.1089 -58.9133 1271.2438 0.0000 37666.6792 7121.7080 73155.5675 295.5473 66033.8595 73222.8245 298.9575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE domain-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 7569.0520 9892.5383 6023.7919 3648.2098 -58.0753 1165.5203 0.0000 37683.0616 7218.6172 73142.7157 299.5690 65924.0985 73220.2031 298.9631 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 7613.7754 9987.8057 6008.1141 3585.6640 -58.1762 1151.8522 0.0000 37691.6745 7187.6747 73168.3845 298.2849 65980.7098 73249.5931 298.2815 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 7506.0404 10011.0902 5972.2235 3658.6028 -56.6314 1207.3298 0.0000 37685.4865 7049.0929 73033.2346 292.5338 65984.1417 73099.9999 297.6206 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 7518.4479 9997.3407 6003.3708 3577.9281 -58.2212 1167.6210 0.0000 37684.3437 7165.6781 73056.5090 297.3720 65890.8309 73133.5565 295.9959 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 7507.1289 10028.3797 5963.4380 3484.8643 -56.7531 1283.0850 0.0000 37696.8609 7117.5055 73024.5091 295.3729 65907.0036 73098.6095 297.1135 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 7553.8749 10008.1261 5933.3246 3540.1514 -56.0487 1214.7304 0.0000 37702.1115 7087.6702 72983.9404 294.1347 65896.2702 73054.5236 295.9480 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 7505.0309 10012.0204 5896.0818 3594.3549 -57.4373 1200.2593 0.0000 37707.3174 7186.6356 73044.2630 298.2418 65857.6274 73110.2119 296.1255 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 7474.1929 9957.9660 5975.1973 3690.1442 -57.5879 1245.8550 0.0000 37730.9065 7069.5828 73086.2568 293.3841 66016.6740 73150.1953 296.9335 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 7498.5017 10003.0209 5977.1812 3559.7899 -57.7289 1237.4178 0.0000 37736.3986 7165.1347 73119.7159 297.3495 65954.5812 73197.1239 298.2707 TMD 20000 Domain: 1 2.09486 3.07308 TMD 20000 Domain: 2 2.09486 3.07088 TMD 20000 Domain: 3 2.09486 3.32547 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: 467.311, 0.0215346/step Wall: 469.539, 0.0216743/step, 1.09575 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 7589.2122 9985.3571 5983.0615 3563.1328 -58.0730 1171.4869 0.0000 37689.3695 7242.0448 73165.5919 300.5412 65923.5471 73241.1826 299.4775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE domain-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 7509.5448 9935.0547 6006.6883 3684.2281 -57.9505 1144.2440 0.0000 37709.6347 7126.5163 73057.9604 295.7468 65931.4440 73129.4559 298.7152 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 7514.1912 10011.2705 5971.5236 3585.9044 -56.8404 1248.8762 0.0000 37701.9195 7078.5791 73055.4242 293.7575 65976.8451 73121.5733 297.2058 LDB: ============= START OF LOAD BALANCING ============== 476.137 LDB: ============== END OF LOAD BALANCING =============== 476.138 LDB: =============== DONE WITH MIGRATION ================ 476.138 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 7488.1466 10000.0450 5988.0124 3628.0777 -56.6652 1186.0547 0.0000 37715.9466 7160.3078 73109.9256 297.1492 65949.6178 73186.2785 296.2109 LDB: ============= START OF LOAD BALANCING ============== 478.311 LDB: ============== END OF LOAD BALANCING =============== 478.311 LDB: =============== DONE WITH MIGRATION ================ 478.312 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 7423.6477 9944.1882 6021.2172 3625.6726 -57.1950 1205.9960 0.0000 37719.4525 7197.9258 73080.9050 298.7103 65882.9791 73144.3593 297.1102 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 7599.8794 9985.9019 5924.4078 3620.0012 -57.5058 1200.3430 0.0000 37720.9588 7050.0485 73044.0350 292.5735 65993.9864 73109.4663 296.8838 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 7507.3264 9894.3836 5991.4063 3626.8346 -55.5458 1164.9878 0.0000 37694.0116 7171.3892 72994.7937 297.6090 65823.4044 73060.4661 296.3098 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 7554.8464 10014.7319 5965.0434 3635.1008 -57.4044 1179.1402 0.0000 37678.1871 7082.2218 73051.8671 293.9086 65969.6453 73119.7481 297.1845 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 7531.7594 9983.9721 5970.1152 3521.8570 -57.9118 1171.8582 0.0000 37694.3940 7181.6831 72997.7272 298.0362 65816.0441 73074.4247 296.0975 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 7570.3187 9881.2463 5944.4945 3596.0291 -57.9474 1189.8551 0.0000 37683.8445 7175.7410 72983.5819 297.7896 65807.8409 73050.3309 295.6573 TMD 21000 Domain: 1 2.08322 3.06733 TMD 21000 Domain: 2 2.08322 3.0785 TMD 21000 Domain: 3 2.08322 3.29881 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: 488.847, 0.0215359/step Wall: 491.154, 0.0216156/step, 1.08678 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 7502.0410 9943.6881 5965.5680 3587.4626 -58.4898 1276.8391 0.0000 37675.5412 7124.6702 73017.3203 295.6702 65892.6502 73085.9432 295.2204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE domain-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 7527.8136 10040.6277 5968.6292 3588.3319 -57.9682 1148.7291 0.0000 37684.1327 7089.5164 72989.8124 294.2114 65900.2960 73066.9879 295.6418 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 7523.5139 9971.1604 5936.8979 3621.0573 -59.9099 1209.0172 0.0000 37676.1764 7059.6306 72937.5437 292.9711 65877.9132 73016.1402 295.7684 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 7505.2715 9980.7382 5891.7495 3573.4482 -57.6256 1177.4204 0.0000 37675.6208 7110.8753 72857.4983 295.0977 65746.6230 72931.0647 294.5089 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 7488.9764 9993.6561 5913.0957 3571.8051 -57.0975 1296.3990 0.0000 37694.7766 7048.5228 72950.1343 292.5101 65901.6115 73014.9102 294.8961 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 7577.5122 9910.3691 5943.7677 3615.4042 -57.2284 1145.9434 0.0000 37648.7315 7190.5433 72975.0430 298.4039 65784.4997 73046.3054 295.1377 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 7502.9225 10166.5873 6052.5764 3500.4126 -56.9335 1064.1953 0.0000 37667.6141 7038.1103 72935.4850 292.0780 65897.3747 73003.3060 295.9385 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 7475.5381 9848.5624 5967.3229 3676.7657 -57.2558 1239.5730 0.0000 37665.7499 7117.9931 72934.2494 295.3931 65816.2563 73005.6357 295.1322 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 7580.3218 9942.8573 5955.4472 3563.1800 -57.4220 1190.1062 0.0000 37678.3403 7161.7060 73014.5367 297.2072 65852.8307 73088.6190 294.7606 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 7515.9182 9974.7708 5981.4202 3597.9281 -59.3908 1224.1091 0.0000 37687.9235 7081.0302 73003.7093 293.8592 65922.6791 73074.6659 295.2145 TMD 22000 Domain: 1 2.07159 3.03368 TMD 22000 Domain: 2 2.07159 3.09409 TMD 22000 Domain: 3 2.07159 3.29873 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: 510.404, 0.0215568/step Wall: 512.791, 0.021637/step, 1.08185 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 7491.7873 9852.4817 5985.1455 3714.6600 -58.9811 1187.1219 0.0000 37713.7510 7105.1315 72991.0979 294.8594 65885.9664 73063.5871 295.8288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE domain-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 7513.6801 9972.4594 5943.6713 3545.7163 -58.7630 1153.8994 0.0000 37724.5503 7142.9603 72938.1741 296.4293 65795.2138 73010.4241 296.2128 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 7554.3444 9950.7027 5977.7501 3594.8621 -57.4714 1186.6694 0.0000 37706.2022 7010.3006 72923.3601 290.9239 65913.0596 72991.6591 294.9689 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 7414.7630 9963.5593 5940.9574 3625.9729 -57.6120 1255.0294 0.0000 37665.0741 7081.2033 72888.9474 293.8664 65807.7441 72960.5242 293.0290 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 7605.4824 9857.6796 5959.1789 3596.0448 -57.6238 1164.2915 0.0000 37678.1861 7081.9246 72885.1641 293.8963 65803.2395 72956.8066 292.4383 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 7617.9511 9915.6391 5993.4113 3616.0054 -57.6779 1163.3422 0.0000 37680.8470 7048.2038 72977.7219 292.4969 65929.5181 73046.3170 294.7129 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 7591.5909 9942.8100 6008.0175 3594.7357 -56.3953 1179.9621 0.0000 37691.3083 7162.1966 73114.2258 297.2276 65952.0292 73185.8218 295.8616 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 7570.5853 9968.8267 6031.5233 3625.5984 -57.4035 1149.7310 0.0000 37706.4513 7154.0063 73149.3190 296.8877 65995.3127 73221.1037 298.2190 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 7512.8699 9996.4701 6008.5944 3604.1524 -57.3855 1164.3721 0.0000 37722.3434 7176.0427 73127.4596 297.8022 65951.4169 73197.6827 298.5460 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 7497.2539 9950.5104 5949.8090 3576.5550 -58.6943 1241.9467 0.0000 37711.7530 7240.0242 73109.1578 300.4574 65869.1336 73178.1209 298.9340 TMD 23000 Domain: 1 2.05995 3.06338 TMD 23000 Domain: 2 2.05995 3.09751 TMD 23000 Domain: 3 2.05995 3.29979 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: 531.941, 0.0215368/step Wall: 534.457, 0.0216654/step, 1.07725 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 7602.9282 9985.0080 6002.8838 3510.5286 -57.5991 1204.7093 0.0000 37709.1696 7088.8117 73046.4401 294.1821 65957.6284 73118.1299 296.3070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE domain-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 7573.0057 9962.1753 5950.6202 3585.3215 -59.1039 1179.6396 0.0000 37709.0017 7127.7350 73028.3951 295.7974 65900.6601 73098.2695 296.7026 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 7588.1111 9986.7315 5965.4561 3536.2866 -59.2426 1169.3842 0.0000 37695.8644 7169.3257 73051.9169 297.5234 65882.5912 73133.7235 295.9537 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 7552.7140 9865.8936 6037.5675 3577.8421 -59.5355 1249.2425 0.0000 37701.2412 7164.7043 73089.6697 297.3316 65924.9654 73160.0821 297.5505 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 7578.5064 9831.4462 6008.5027 3607.5242 -58.5868 1217.2704 0.0000 37706.9224 7177.3504 73068.9360 297.8564 65891.5855 73140.0220 297.8192 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 7496.1496 10004.9484 6024.4444 3566.2622 -58.4200 1237.9508 0.0000 37697.6265 7063.9952 73032.9572 293.1522 65968.9621 73091.3458 296.6727 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 7463.2077 10000.5551 6022.8439 3610.0836 -58.0883 1246.2090 0.0000 37664.4780 7075.9152 73025.2042 293.6469 65949.2890 73101.9543 297.1305 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 7475.2733 9967.9597 5999.8628 3476.9127 -59.0014 1298.4721 0.0000 37694.4876 7130.3760 72984.3429 295.9070 65853.9669 73057.8362 297.1793 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 7554.5407 10012.4911 5923.8943 3554.2064 -58.1524 1166.4056 0.0000 37673.3978 7137.8402 72964.6237 296.2168 65826.7835 73038.7549 296.4086 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 7637.1245 9921.6721 5982.2563 3603.0898 -56.8791 1051.3697 0.0000 37688.8296 7077.3525 72904.8154 293.7066 65827.4629 72977.3224 295.4876 TMD 24000 Domain: 1 2.04831 3.05524 TMD 24000 Domain: 2 2.04831 3.05907 TMD 24000 Domain: 3 2.04831 3.31987 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: 553.536, 0.0215951/step Wall: 556.181, 0.0217238/step, 1.07412 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 7624.2142 9953.6977 5945.2239 3649.3380 -57.6703 1064.8994 0.0000 37669.8567 7181.7482 73031.3079 298.0389 65849.5597 73107.8351 296.8498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE domain-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 7533.1629 9967.5129 5987.0546 3584.4519 -59.0910 1228.3582 0.0000 37659.0747 7180.5809 73081.1051 297.9905 65900.5242 73145.2957 297.5074 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 7597.5994 9945.1331 6001.6350 3647.7111 -58.3468 1246.5926 0.0000 37654.1147 7156.1385 73190.5776 296.9761 66034.4391 73260.9111 298.8188 LDB: ============= START OF LOAD BALANCING ============== 562.819 LDB: ============== END OF LOAD BALANCING =============== 562.819 LDB: =============== DONE WITH MIGRATION ================ 562.819 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 7595.2318 10116.2771 5969.8288 3574.2672 -57.7580 1200.1395 0.0000 37657.9243 7164.5277 73220.4384 297.3243 66055.9107 73295.8025 299.8652 LDB: ============= START OF LOAD BALANCING ============== 565.014 LDB: ============== END OF LOAD BALANCING =============== 565.014 LDB: =============== DONE WITH MIGRATION ================ 565.015 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 7579.1629 9923.4302 5949.7443 3632.6540 -58.1640 1183.4331 0.0000 37644.0944 7235.2464 73089.6014 300.2591 65854.3550 73166.5702 299.1758 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 7516.8581 10031.7353 5970.8152 3628.2419 -56.9023 1153.6210 0.0000 37649.5063 7204.5543 73098.4299 298.9854 65893.8756 73172.4639 297.9793 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 7627.5288 9775.0253 5947.7791 3736.5421 -59.5456 1214.8114 0.0000 37647.0402 7225.7310 73114.9123 299.8642 65889.1813 73187.0572 298.8487 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 7508.5261 10044.9956 5962.6998 3632.0602 -58.1125 1205.5835 0.0000 37677.7055 7208.5616 73182.0199 299.1517 65973.4583 73252.0270 298.4401 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 7586.2474 9895.7337 6002.7823 3616.4977 -59.0472 1153.0120 0.0000 37670.5238 7220.4885 73086.2382 299.6466 65865.7498 73166.4678 300.2061 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 7560.4286 10052.7874 5964.6679 3630.4346 -58.0058 1174.9521 0.0000 37677.4236 7141.6022 73144.2907 296.3729 66002.6885 73221.4429 299.2556 TMD 25000 Domain: 1 2.03667 3.05788 TMD 25000 Domain: 2 2.03667 3.07534 TMD 25000 Domain: 3 2.03667 3.26472 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: 575.229, 0.0216929/step Wall: 577.957, 0.0217764/step, 1.07067 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 7530.7495 10031.8479 5943.5724 3556.0509 -56.6683 1217.7706 0.0000 37678.9426 7215.1423 73117.4079 299.4248 65902.2656 73191.6551 298.8394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE domain-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 7668.5358 9946.8642 5975.7580 3658.1240 -56.5588 1144.2414 0.0000 37687.1759 7135.0181 73159.1585 296.0997 66024.1405 73233.1693 299.0363 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 7557.4146 9978.8931 5994.9802 3573.7423 -58.1801 1219.2876 0.0000 37695.7739 7273.8511 73235.7625 301.8612 65961.9115 73310.1402 299.4991 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 7540.1363 9984.4021 6023.6886 3595.7398 -57.8741 1267.3929 0.0000 37687.3119 7263.4635 73304.2609 301.4301 66040.7974 73379.6126 301.5722 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 7541.0348 10095.8618 5975.8705 3577.0041 -55.7279 1210.8500 0.0000 37695.6764 7280.1788 73320.7485 302.1238 66040.5697 73390.1606 303.4526 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 7614.6568 10027.8206 5903.7386 3601.5267 -56.6344 1202.6271 0.0000 37675.2504 7286.7845 73255.7704 302.3979 65968.9858 73332.9876 302.8816 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 7575.8362 10032.8532 5929.8573 3546.5087 -58.9094 1238.3739 0.0000 37675.3390 7276.3560 73216.2150 301.9651 65939.8590 73293.6717 302.7307 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 7527.5968 10125.7840 6016.8501 3572.0586 -58.0321 1182.9153 0.0000 37697.2119 7156.9190 73221.3035 297.0085 66064.3846 73297.0546 301.3685 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 7617.3887 9938.1325 5969.4771 3649.1864 -56.5771 1139.5367 0.0000 37692.4467 7265.5908 73215.1820 301.5184 65949.5912 73291.1237 300.8441 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 7604.3407 10049.1095 5996.7442 3554.7235 -58.5297 1113.1920 0.0000 37675.4054 7264.0882 73199.0738 301.4560 65934.9856 73273.7015 300.8906 TMD 26000 Domain: 1 2.02503 3.01166 TMD 26000 Domain: 2 2.02503 3.04187 TMD 26000 Domain: 3 2.02503 3.26049 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: 596.871, 0.0216428/step Wall: 599.742, 0.0217847/step, 1.06503 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 7597.4316 9922.0813 5945.9784 3661.7858 -59.3143 1255.2837 0.0000 37660.6349 7250.6897 73234.5711 300.9000 65983.8813 73311.5727 300.4453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE domain-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 7691.9937 9915.7789 5966.6304 3681.7780 -58.1018 1154.3768 0.0000 37646.4136 7144.0899 73142.9596 296.4761 65998.8696 73215.5422 300.0093 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 7548.9191 9904.4204 6028.9009 3620.2579 -56.3925 1230.3325 0.0000 37653.6515 7198.3961 73128.4860 298.7298 65930.0898 73202.2474 297.5060 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 7569.5363 10030.8986 6039.3291 3597.0320 -58.2582 1198.9531 0.0000 37642.4170 7074.2638 73094.1718 293.5784 66019.9080 73167.5505 298.7092 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 7457.9535 9988.0269 5961.7266 3628.0284 -57.9242 1276.7761 0.0000 37666.7397 7092.0753 73013.4024 294.3176 65921.3270 73080.1147 297.2873 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 7613.9893 9833.1485 5903.7073 3613.4581 -59.0646 1191.7753 0.0000 37690.3740 7166.5051 72953.8930 297.4064 65787.3879 73035.6373 295.7354 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 7477.2910 9883.2125 5963.5981 3653.5264 -57.7358 1223.5749 0.0000 37685.5603 7167.5116 72996.5391 297.4481 65829.0275 73064.6089 295.7582 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 7577.6529 10022.0405 5952.4078 3648.2983 -57.8145 1105.8020 0.0000 37687.5372 7096.7986 73032.7227 294.5136 65935.9241 73105.8776 296.8585 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 7511.8190 9922.2494 5984.3722 3688.1644 -58.3406 1197.5640 0.0000 37666.9460 7109.3369 73022.1113 295.0339 65912.7744 73094.6027 297.0817 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 7516.1079 9934.4392 5960.6204 3666.6434 -58.6556 1139.3088 0.0000 37679.1423 7151.5763 72989.1826 296.7868 65837.6063 73059.6815 296.7043 TMD 27000 Domain: 1 2.0134 3.00978 TMD 27000 Domain: 2 2.0134 3.09617 TMD 27000 Domain: 3 2.0134 3.28296 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: 618.451, 0.0215794/step Wall: 621.42, 0.0216781/step, 1.05379 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 7586.5300 9850.3373 5950.0444 3634.4557 -58.3122 1178.9436 0.0000 37669.7486 7253.7615 73065.5090 301.0274 65811.7474 73125.6139 297.0309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE domain-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 7594.7367 9797.1995 6004.0850 3640.6507 -62.0069 1190.9643 0.0000 37689.4730 7089.0045 72944.1067 294.1901 65855.1022 73016.9290 296.6255 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 7541.5024 9878.4105 6033.4478 3660.8998 -60.1316 1168.3619 0.0000 37682.6360 7142.6612 73047.7880 296.4168 65905.1269 73114.4550 295.9411 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 7552.1718 9922.3781 6001.7821 3607.5806 -57.2285 1302.1337 0.0000 37653.2561 7146.4917 73128.5656 296.5758 65982.0739 73199.3987 298.2147 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 7578.6634 9857.2205 5969.0425 3741.1311 -58.3708 1213.5487 0.0000 37655.6074 7203.8029 73160.6457 298.9542 65956.8428 73226.3872 298.7269 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 7541.8719 9972.3830 5994.1673 3697.7314 -57.4078 1152.4004 0.0000 37644.9478 7275.4477 73221.5416 301.9274 65946.0940 73304.8990 299.8384 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 7509.0682 10034.9764 6057.2298 3612.4631 -59.3716 1179.5847 0.0000 37649.3583 7236.4472 73219.7561 300.3089 65983.3088 73286.0394 300.9481 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 7656.4237 10000.2177 5953.9647 3654.9094 -58.3857 1188.7034 0.0000 37659.2500 7188.8716 73243.9547 298.3346 66055.0831 73307.7742 300.3671 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 7573.1125 9950.1647 5941.2341 3702.4766 -60.1455 1209.3275 0.0000 37679.5213 7231.5770 73227.2683 300.1068 65995.6913 73299.2233 301.4424 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 7478.6183 10072.8630 5927.3834 3604.8121 -57.8634 1285.4092 0.0000 37654.3865 7282.4088 73248.0180 302.2163 65965.6092 73316.5218 299.9117 TMD 28000 Domain: 1 2.00176 3.0234 TMD 28000 Domain: 2 2.00176 3.07767 TMD 28000 Domain: 3 2.00176 3.30796 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: 640.082, 0.0216315/step Wall: 643.132, 0.0217124/step, 1.04943 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 7556.6730 10081.6585 5962.7225 3657.3974 -57.5882 1194.3586 0.0000 37655.8139 7275.5925 73326.6282 301.9334 66051.0357 73394.0565 301.8950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE domain-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 7584.5634 10065.9714 5953.0984 3642.3017 -58.4473 1159.2909 0.0000 37645.7325 7273.1400 73265.6510 301.8316 65992.5110 73339.4920 303.5998 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 7550.0908 9972.8790 6018.4055 3631.6495 -56.9389 1248.9167 0.0000 37642.8340 7251.8342 73259.6710 300.9475 66007.8368 73333.1955 301.7172 LDB: ============= START OF LOAD BALANCING ============== 649.745 LDB: ============== END OF LOAD BALANCING =============== 649.745 LDB: =============== DONE WITH MIGRATION ================ 649.745 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 7633.6134 9960.2704 5911.4242 3576.3095 -57.4573 1213.8729 0.0000 37645.4888 7284.2826 73167.8044 302.2941 65883.5218 73241.7930 301.9179 LDB: ============= START OF LOAD BALANCING ============== 651.928 LDB: ============== END OF LOAD BALANCING =============== 651.928 LDB: =============== DONE WITH MIGRATION ================ 651.928 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 7615.7652 10007.4262 5955.0185 3646.1887 -56.4831 1123.4113 0.0000 37651.4011 7131.0100 73073.7378 295.9333 65942.7278 73147.0213 299.7263 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 7648.5190 9886.5035 5930.9998 3597.9521 -58.0389 1147.4418 0.0000 37649.8649 7219.5921 73022.8343 299.6094 65803.2421 73097.9407 297.1993 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 7575.8447 9950.5260 6022.2576 3658.2007 -57.5489 1237.7452 0.0000 37619.9294 7144.2507 73151.2053 296.4828 66006.9546 73224.3386 297.6370 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 7624.2740 9974.7997 5946.3476 3569.3553 -57.1091 1176.8404 0.0000 37638.2365 7210.9401 73083.6846 299.2504 65872.7444 73162.3416 298.4803 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 7651.6200 9900.9866 5913.8108 3616.9749 -56.5723 1179.9839 0.0000 37627.4054 7210.3925 73044.6018 299.2277 65834.2093 73118.5845 298.1267 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 7650.2305 9858.9819 5938.4773 3633.0251 -55.9433 1172.3018 0.0000 37650.6808 7224.3251 73072.0794 299.8059 65847.7542 73136.0129 298.7040 TMD 29000 Domain: 1 1.99012 2.98563 TMD 29000 Domain: 2 1.99012 3.06993 TMD 29000 Domain: 3 1.99012 3.27543 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: 661.666, 0.021584/step Wall: 664.795, 0.0216633/step, 1.04104 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 7585.3573 9982.4555 5986.6339 3594.0758 -55.6388 1183.0962 0.0000 37648.6227 7206.6109 73131.2134 299.0707 65924.6025 73201.2054 298.8365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE domain-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 7557.6059 9977.9168 5949.3191 3656.8051 -56.1000 1217.8645 0.0000 37651.1549 7234.7097 73189.2760 300.2368 65954.5663 73259.3226 299.9258 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 7577.3079 9987.9831 6000.5113 3682.4050 -55.2245 1139.5200 0.0000 37634.8225 7170.4018 73137.7271 297.5681 65967.3253 73209.9207 300.7410 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 7490.7212 9963.5920 5975.3935 3662.7129 -55.6315 1244.2335 0.0000 37649.7963 7137.3606 73068.1786 296.1969 65930.8180 73132.4002 298.7515 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 7635.6804 9950.3901 5995.3760 3653.7721 -53.9565 1095.4352 0.0000 37632.3949 7168.6118 73077.7039 297.4938 65909.0921 73149.8511 298.4627 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 7598.5952 9933.9795 5941.1286 3703.2939 -56.3248 1160.2626 0.0000 37649.9522 7130.2478 73061.1351 295.9017 65930.8873 73132.1378 298.2187 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 7617.1026 9900.2538 5990.2362 3591.1056 -55.9548 1198.0056 0.0000 37633.5777 7153.0611 73027.3878 296.8484 65874.3267 73098.0031 297.6319 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 7564.1237 9961.0106 5933.0779 3663.6758 -57.3740 1220.5351 0.0000 37622.7009 7097.2815 73005.0315 294.5336 65907.7500 73077.4932 296.6394 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 7662.7134 9837.7998 5957.0162 3703.0617 -57.5166 1204.9075 0.0000 37628.7867 7122.4674 73059.2362 295.5788 65936.7688 73133.2786 297.6025 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 7547.9418 9977.3932 5932.8523 3704.5314 -56.0071 1118.0519 0.0000 37622.2833 7261.9767 73109.0236 301.3684 65847.0469 73186.8264 299.2085 TMD 30000 Domain: 1 1.97848 3.00293 TMD 30000 Domain: 2 1.97848 3.07061 TMD 30000 Domain: 3 1.97848 3.26765 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: 683.176, 0.0215094/step Wall: 686.414, 0.0216187/step, 1.03289 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 7575.0586 9971.8617 5961.1662 3643.1672 -56.7363 1138.7528 0.0000 37644.6245 7321.5327 73199.4274 303.8399 65877.8947 73272.4292 300.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE domain-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 7637.1345 9925.3139 5931.0521 3663.3296 -57.9026 1228.8285 0.0000 37606.1244 7278.4002 73212.2806 302.0499 65933.8804 73290.2007 300.3466 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 7665.3651 9990.8974 5974.2327 3700.4962 -55.7908 1103.9875 0.0000 37621.5672 7237.4411 73238.1964 300.3502 66000.7553 73316.4206 301.9052 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 7515.5395 10039.2128 5958.0244 3655.3016 -56.3127 1243.5332 0.0000 37601.2160 7191.9974 73148.5122 298.4643 65956.5148 73215.7224 300.5892 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 7585.5438 9943.1904 5933.9084 3651.5048 -56.8964 1155.4833 0.0000 37611.0568 7128.0146 72951.8057 295.8090 65823.7910 73025.1938 298.2856 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 7586.0101 10030.2424 5901.8968 3612.4014 -55.5802 1105.1919 0.0000 37602.7076 7227.8865 73010.7565 299.9537 65782.8699 73090.3238 296.8737 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 7547.1492 10019.7275 5964.6431 3686.5459 -54.9092 1234.7365 0.0000 37610.5989 7051.1187 73059.6106 292.6179 66008.4919 73129.9390 298.0555 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 7612.6620 9943.0131 5930.0720 3663.7457 -56.5247 1140.5298 0.0000 37604.6313 7164.6005 73002.7296 297.3273 65838.1291 73073.1758 297.5963 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 7618.1646 9946.5612 5957.3328 3591.1176 -54.8806 1143.0700 0.0000 37591.1837 7150.9799 72943.5292 296.7621 65792.5493 73016.3524 298.1107 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 7669.3700 9935.8733 5929.5439 3657.2439 -55.6424 1245.9102 0.0000 37587.9644 7100.4650 73070.7284 294.6657 65970.2634 73144.8587 298.2946 TMD 31000 Domain: 1 1.96684 3.03964 TMD 31000 Domain: 2 1.96684 3.06242 TMD 31000 Domain: 3 1.96684 3.28798 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: 704.694, 0.021518/step Wall: 708.014, 0.0215996/step, 1.02598 hours remaining, 99.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 7515.8464 9982.3578 5951.9358 3610.4228 -54.0990 1196.9889 0.0000 37619.1325 7112.5281 72935.1134 295.1663 65822.5853 73000.5049 297.5266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE domain-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 7593.1192 9915.3126 5898.2941 3592.8396 -55.3473 1180.1883 0.0000 37629.8749 7172.6094 72926.8908 297.6597 65754.2814 73005.3684 296.8459 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 7570.5438 9973.2280 5922.9523 3618.8308 -54.7619 1134.8004 0.0000 37636.3667 7242.7405 73044.7006 300.5701 65801.9600 73121.3922 296.9595 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 7530.4863 9911.0000 5993.1168 3616.8035 -53.9540 1272.4321 0.0000 37636.3839 7144.0159 73050.2846 296.4731 65906.2686 73119.2293 297.5218 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 7594.4851 9964.4127 5969.0901 3601.7146 -53.5468 1221.2716 0.0000 37630.2725 7115.8761 73043.5758 295.3053 65927.6997 73112.2775 298.2399 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 7558.0782 10093.0099 5959.9755 3605.8566 -55.5614 1182.0884 0.0000 37609.9551 7108.6345 73062.0369 295.0048 65953.4024 73131.8046 297.3983 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 7600.9328 10020.6555 5958.6818 3627.0680 -54.9832 1183.8827 0.0000 37601.7795 7164.7508 73102.7679 297.3335 65938.0171 73165.7286 298.4299 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 7631.4525 9937.3150 5981.6674 3673.1149 -53.9054 1057.9321 0.0000 37616.5676 7232.4091 73076.5532 300.1413 65844.1440 73156.5447 298.9068 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 7535.1387 9937.7762 5975.5598 3642.0513 -53.2637 1160.6467 0.0000 37623.9339 7277.5447 73099.3878 302.0144 65821.8430 73184.3258 298.7393 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 7512.1142 10012.5995 5970.9346 3618.0549 -54.0797 1273.4837 0.0000 37620.6345 7180.1356 73133.8773 297.9720 65953.7417 73205.6736 299.5520 TMD 32000 Domain: 1 1.9552 3.04228 TMD 32000 Domain: 2 1.9552 3.03791 TMD 32000 Domain: 3 1.9552 3.24594 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: 726.246, 0.0215526/step Wall: 729.648, 0.0216348/step, 1.02164 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 7601.2052 9929.3263 5999.7040 3564.4665 -54.7742 1227.6586 0.0000 37625.5271 7172.0609 73065.1747 297.6369 65893.1137 73139.1301 298.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE domain-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 7482.9703 9941.3271 5963.1478 3657.7756 -53.3001 1342.0919 0.0000 37606.3417 7163.5258 73103.8801 297.2827 65940.3542 73173.1975 298.7343 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 7647.4143 10000.5820 5950.0944 3554.2451 -54.0170 1204.0627 0.0000 37638.7082 7147.5016 73088.5913 296.6177 65941.0898 73158.2499 297.8899 LDB: ============= START OF LOAD BALANCING ============== 736.257 LDB: ============== END OF LOAD BALANCING =============== 736.257 LDB: =============== DONE WITH MIGRATION ================ 736.257 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 7517.2727 9975.1417 5994.5627 3593.5516 -53.8696 1219.1133 0.0000 37652.4096 7171.0422 73069.2242 297.5946 65898.1820 73143.9026 298.8217 LDB: ============= START OF LOAD BALANCING ============== 738.434 LDB: ============== END OF LOAD BALANCING =============== 738.434 LDB: =============== DONE WITH MIGRATION ================ 738.434 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 7553.8779 9960.4657 5995.0547 3597.0399 -54.7159 1229.2928 0.0000 37626.7154 7272.3192 73180.0496 301.7976 65907.7305 73250.7761 299.4663 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 7566.4218 10107.2124 6055.0496 3568.8475 -54.4159 1151.0609 0.0000 37641.8084 7183.9104 73219.8951 298.1287 66035.9847 73294.1491 300.7765 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 7587.8206 10008.1174 5993.6004 3619.1779 -53.5377 1153.5298 0.0000 37648.9072 7379.4008 73337.0164 306.2414 65957.6156 73413.8588 303.2946 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 7580.2102 10072.9695 5967.6040 3588.8191 -54.3982 1259.4435 0.0000 37652.9522 7283.5772 73351.1774 302.2648 66067.6002 73422.5058 304.0701 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 7666.1988 9987.9825 5976.8835 3668.4846 -54.5301 1174.1517 0.0000 37667.8835 7273.3970 73360.4515 301.8423 66087.0546 73432.7138 304.7302 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 7555.4705 9985.3709 5996.0993 3621.5040 -55.5028 1115.0875 0.0000 37659.2510 7360.0782 73237.3585 305.4395 65877.2803 73310.0066 303.9467 TMD 33000 Domain: 1 1.94357 3.03826 TMD 33000 Domain: 2 1.94357 3.13314 TMD 33000 Domain: 3 1.94357 3.26167 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: 747.794, 0.0215476/step Wall: 751.311, 0.0216623/step, 1.01692 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 7569.1387 9990.6021 6007.6204 3589.0853 -55.2546 1151.3998 0.0000 37685.2219 7247.7591 73185.5727 300.7784 65937.8136 73259.5183 302.5061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE domain-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 7620.1870 9875.3638 6034.8913 3665.0805 -55.5517 1111.0511 0.0000 37648.6120 7221.9498 73121.5838 299.7073 65899.6340 73197.6015 301.0393 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 7617.3113 9951.8222 6064.4630 3661.1916 -56.0626 1179.4478 0.0000 37623.2965 7112.5030 73153.9727 295.1653 66041.4697 73218.1752 299.5499 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 7654.3691 10005.3093 6044.8941 3625.8205 -53.5425 1107.0345 0.0000 37631.6692 7276.8817 73292.4359 301.9869 66015.5542 73359.9284 302.4962 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 7655.0806 9850.1219 6048.0827 3666.5956 -55.2968 1207.4804 0.0000 37611.1379 7290.3980 73273.6003 302.5478 65983.2023 73339.5331 303.3394 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 7596.5874 9949.5743 6012.6271 3582.5271 -55.2513 1291.4541 0.0000 37602.8838 7375.6676 73356.0700 306.0865 65980.4025 73433.4719 304.7425 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 7526.4807 10018.5222 6113.2819 3628.7804 -54.8417 1138.6279 0.0000 37624.5531 7401.0550 73396.4595 307.1401 65995.4045 73469.3460 303.6799 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 7585.9887 9951.8722 6008.2469 3688.5056 -55.9745 1172.2148 0.0000 37627.2791 7333.0214 73311.1542 304.3167 65978.1327 73387.4677 305.0737 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 7601.8461 10093.9621 6021.1658 3567.7751 -55.1671 1188.2926 0.0000 37625.5965 7315.6393 73359.1103 303.5953 66043.4711 73431.5350 304.7533 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 7556.2687 9986.3454 5972.5399 3680.6940 -57.2307 1159.2043 0.0000 37623.1964 7370.7728 73291.7909 305.8834 65921.0180 73369.3843 303.8176 TMD 34000 Domain: 1 1.93193 2.97262 TMD 34000 Domain: 2 1.93193 3.09022 TMD 34000 Domain: 3 1.93193 3.22759 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: 769.425, 0.0216312/step Wall: 773.032, 0.021721/step, 1.01365 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 7531.4756 10016.9870 5996.5870 3589.1104 -56.7822 1279.4341 0.0000 37615.7407 7199.1342 73171.6868 298.7604 65972.5526 73238.4816 303.4675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE domain-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 7527.4146 9993.1053 5937.9117 3575.1145 -55.2131 1265.8305 0.0000 37598.2215 7341.2015 73183.5866 304.6562 65842.3851 73261.8153 302.1625 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 7537.5490 10006.3915 5951.0121 3644.2704 -54.2179 1199.1984 0.0000 37619.8057 7192.1034 73096.1126 298.4687 65904.0092 73169.3476 300.5685 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 7532.0970 9983.0762 5978.0843 3571.0757 -54.9365 1236.8643 0.0000 37635.3430 7228.5314 73110.1353 299.9804 65881.6039 73178.5088 299.8721 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 7523.1256 9946.8842 5999.4621 3583.5638 -54.5763 1224.1876 0.0000 37613.1806 7162.9614 72998.7890 297.2593 65835.8276 73067.9277 299.0499 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 7577.0548 10036.2110 5973.8468 3607.5994 -55.9151 1123.8175 0.0000 37635.0918 7114.7664 73012.4726 295.2592 65897.7062 73081.6572 298.8919 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 7555.8243 9982.9218 6001.4484 3637.5597 -56.7524 1199.2328 0.0000 37617.1019 7221.5064 73158.8429 299.6889 65937.3365 73229.8971 298.6927 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 7629.0155 10012.0057 5972.7451 3597.3604 -58.7294 1090.5355 0.0000 37632.7912 7203.4046 73079.1286 298.9377 65875.7240 73159.3411 299.9280 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 7577.4781 9939.7742 5920.5806 3563.7395 -57.3211 1276.9358 0.0000 37623.5050 7194.8355 73039.5276 298.5820 65844.6921 73107.1846 299.9261 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 7560.9851 9896.9752 5938.1514 3644.0551 -55.5076 1195.7608 0.0000 37611.8676 7175.7728 72968.0605 297.7910 65792.2877 73037.1582 298.7357 TMD 35000 Domain: 1 1.92029 2.99005 TMD 35000 Domain: 2 1.92029 3.07596 TMD 35000 Domain: 3 1.92029 3.26126 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: 791.125, 0.0216996/step Wall: 794.811, 0.0217791/step, 1.01031 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 7544.9947 10020.7990 5958.7362 3605.0080 -53.6616 1156.0926 0.0000 37652.0258 7092.6707 72976.6654 294.3423 65883.9947 73049.8201 297.4367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE domain-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 7546.7767 9850.1480 5991.2811 3627.0727 -55.8861 1230.3584 0.0000 37626.2657 7151.9043 72967.9207 296.8004 65816.0165 73045.1825 297.2362 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 7588.1936 10066.3437 5985.7401 3577.0099 -55.0987 1133.4438 0.0000 37618.8420 7051.7498 72966.2241 292.6441 65914.4743 73038.5541 297.0044 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 7476.4965 9894.2867 6043.5596 3595.0238 -54.4544 1200.7402 0.0000 37628.2318 7295.9567 73079.8410 302.7785 65783.8843 73153.7832 298.7555 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 7607.2166 10017.7855 6008.3127 3567.7433 -56.6202 1197.2292 0.0000 37637.9526 7152.9467 73132.5663 296.8437 65979.6197 73200.0325 300.4302 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 7662.0117 9901.0650 6020.7447 3634.3307 -56.8805 1145.9526 0.0000 37623.7057 7159.5074 73090.4374 297.1160 65930.9300 73162.9487 300.3633 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 7635.5602 9970.1197 6033.9156 3580.8947 -55.5209 1170.4943 0.0000 37614.5662 7196.3579 73146.3877 298.6452 65950.0298 73217.3575 299.7441 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 7579.2811 9947.1962 6003.2260 3655.3374 -54.7748 1199.2208 0.0000 37608.0669 7189.0403 73126.5937 298.3415 65937.5534 73197.1829 300.0800 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 7581.5598 9942.3108 5988.7809 3632.3629 -54.2618 1201.8195 0.0000 37626.0962 7231.1371 73149.8053 300.0885 65918.6681 73220.5581 300.7529 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 7581.6185 9963.5288 5981.6379 3568.6583 -55.4173 1291.9201 0.0000 37606.7684 7134.7146 73073.4293 296.0871 65938.7147 73131.8271 300.2151 TMD 36000 Domain: 1 1.90865 3.03159 TMD 36000 Domain: 2 1.90865 3.02648 TMD 36000 Domain: 3 1.90865 3.28933 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: 812.788, 0.0216634/step Wall: 816.557, 0.0217461/step, 1.00274 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 7593.4425 10051.5063 5954.6721 3558.2117 -54.3548 1137.6995 0.0000 37625.0459 7198.2820 73064.5052 298.7251 65866.2232 73138.3370 299.5702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE domain-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 7528.9553 9867.6093 6054.8865 3654.2281 -54.9226 1180.3882 0.0000 37606.6234 7202.6026 73040.3707 298.9044 65837.7681 73115.3617 299.6123 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 7551.3156 9872.8870 5938.1371 3603.1421 -54.5533 1148.5260 0.0000 37616.9993 7238.0583 72914.5121 300.3758 65676.4538 72992.1205 299.1052 LDB: ============= START OF LOAD BALANCING ============== 823.198 LDB: ============== END OF LOAD BALANCING =============== 823.2 LDB: =============== DONE WITH MIGRATION ================ 823.201 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 7472.7433 9948.0592 5945.9692 3619.8899 -56.1570 1257.7736 0.0000 37591.7382 7160.6890 72940.7055 297.1650 65780.0165 73009.9588 296.8779 LDB: ============= START OF LOAD BALANCING ============== 825.393 LDB: ============== END OF LOAD BALANCING =============== 825.393 LDB: =============== DONE WITH MIGRATION ================ 825.394 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 7573.8976 9930.6782 5952.8707 3579.7587 -55.8724 1176.5835 0.0000 37595.1017 7168.1253 72921.1433 297.4736 65753.0180 72988.2869 296.2625 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 7537.8668 9852.1399 5987.8855 3619.3249 -55.5662 1205.5267 0.0000 37582.5622 7149.7337 72879.4734 296.7103 65729.7397 72958.1558 296.4298 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 7593.2373 10065.6126 5972.0857 3553.7520 -55.0214 1108.5302 0.0000 37577.0769 7146.2047 72961.4780 296.5639 65815.2733 73035.1208 296.4578 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 7525.2340 9915.1326 6018.3363 3588.1272 -56.7036 1156.7347 0.0000 37626.6690 7197.2341 72970.7643 298.6816 65773.5302 73041.5764 298.7004 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 7622.4840 9952.7667 5954.7347 3593.6169 -54.3574 1108.2962 0.0000 37616.9555 7259.7488 73054.2454 301.2759 65794.4966 73128.7696 298.3846 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 7653.5213 9982.4777 5970.0072 3578.6762 -54.9568 1186.8268 0.0000 37614.2885 7234.5420 73165.3828 300.2298 65930.8408 73228.0336 301.7231 TMD 37000 Domain: 1 1.89701 3.01297 TMD 37000 Domain: 2 1.89701 3.01011 TMD 37000 Domain: 3 1.89701 3.2668 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: 834.435, 0.0216468/step Wall: 838.342, 0.0217852/step, 0.998487 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 7628.9582 9948.9570 5952.3085 3637.2615 -52.1378 1221.7070 0.0000 37614.4192 7150.7197 73102.1933 296.7513 65951.4736 73175.7198 301.1718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE domain-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 7610.2324 9971.3200 5933.1327 3619.5870 -56.0952 1161.2808 0.0000 37622.3022 7194.6287 73056.3885 298.5735 65861.7598 73129.8222 300.0820 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 7537.1827 10056.1070 5988.7050 3523.4862 -55.1496 1247.6490 0.0000 37611.5504 7132.2145 73041.7453 295.9833 65909.5307 73111.6496 299.4899 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 7493.0427 9887.2153 5941.2358 3644.7489 -54.5669 1245.2543 0.0000 37602.8398 7262.2149 73021.9848 301.3783 65759.7699 73098.9815 299.1936 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 7514.2693 10017.8678 5959.4676 3605.0223 -54.8496 1205.2676 0.0000 37599.7900 7184.9202 73031.7554 298.1706 65846.8351 73109.9348 298.0916 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 7578.5299 9944.5533 5965.1669 3587.5332 -56.1276 1149.5137 0.0000 37605.0593 7256.7318 73030.9607 301.1507 65774.2289 73106.1031 299.4768 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 7576.0550 10068.2804 5900.3106 3546.4079 -55.3214 1212.1296 0.0000 37584.6773 7227.1159 73059.6552 299.9217 65832.5393 73130.3029 300.0105 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 7423.8134 10004.2155 5947.0164 3635.3965 -54.2719 1256.2602 0.0000 37587.7070 7268.0113 73068.1482 301.6188 65800.1370 73140.7531 299.4244 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 7489.6364 9970.0844 5961.7539 3635.2452 -54.9217 1192.2929 0.0000 37599.4496 7277.4500 73070.9905 302.0105 65793.5405 73145.5240 300.4966 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 7466.6178 10026.6868 6060.8496 3566.6855 -53.9674 1172.8397 0.0000 37588.1073 7210.1725 73037.9918 299.2185 65827.8193 73111.4632 299.3014 TMD 38000 Domain: 1 1.88538 2.97197 TMD 38000 Domain: 2 1.88538 3.03223 TMD 38000 Domain: 3 1.88538 3.24738 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: 856.128, 0.0216933/step Wall: 860.114, 0.0217719/step, 0.991831 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 7481.6719 10011.6339 5972.0534 3579.6727 -53.9431 1261.6725 0.0000 37607.8689 7247.6665 73108.2968 300.7745 65860.6303 73177.4202 300.4552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE domain-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 7563.8894 9888.7726 5965.6183 3625.8399 -56.1278 1225.7878 0.0000 37620.5894 7184.4019 73018.7715 298.1491 65834.3696 73094.5395 299.9096 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 7487.7825 10018.3718 5961.5450 3571.6129 -57.3902 1311.6303 0.0000 37585.7234 7116.7271 72996.0029 295.3406 65879.2758 73055.4030 298.2832 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 7501.4123 10101.7834 5977.2608 3541.3883 -55.5196 1178.4937 0.0000 37589.6955 7165.7865 73000.3008 297.3765 65834.5143 73074.2631 298.1461 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 7529.6775 9960.2919 5961.0897 3565.5807 -58.2181 1267.6239 0.0000 37611.5092 7141.6364 72979.1914 296.3743 65837.5549 73045.0817 299.5565 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 7566.5017 10022.3247 5958.1532 3564.2706 -58.0191 1142.3079 0.0000 37641.9737 7257.2615 73094.7741 301.1727 65837.5126 73170.3706 300.6127 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 7386.1258 10004.0775 5975.2167 3618.4260 -57.0899 1270.0172 0.0000 37635.5241 7336.0275 73168.3248 304.4414 65832.2973 73232.2070 301.9651 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 7477.3654 10013.0123 5982.0451 3588.0604 -55.3349 1255.4691 0.0000 37646.4683 7170.0332 73077.1188 297.5528 65907.0855 73152.6141 300.3621 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 7521.7306 9846.0011 5985.4724 3642.5114 -55.6747 1303.0257 0.0000 37647.1951 7262.6641 73152.9258 301.3969 65890.2616 73222.1307 301.4463 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 7608.9826 9971.8732 5937.1338 3544.6005 -52.0342 1087.7124 0.0000 37665.6939 7294.2695 73058.2316 302.7085 65763.9622 73133.4246 301.2130 TMD 39000 Domain: 1 1.87374 2.95984 TMD 39000 Domain: 2 1.87374 3.01735 TMD 39000 Domain: 3 1.87374 3.27119 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: 877.772, 0.0216438/step Wall: 881.835, 0.0217209/step, 0.983472 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 7455.1217 9938.1891 5961.1307 3606.7810 -54.2864 1248.5188 0.0000 37629.9124 7258.7266 73044.0939 301.2335 65785.3673 73111.0650 300.3869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE domain-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 7461.5251 10005.2396 5990.1320 3562.0621 -54.2930 1175.0317 0.0000 37619.1763 7231.4988 72990.3726 300.1036 65758.8738 73065.0466 299.6588 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 7471.1901 9969.3511 5997.9422 3688.3059 -55.6717 1188.4564 0.0000 37579.5209 7104.1243 72943.2192 294.8176 65839.0949 73020.0609 298.2369 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 7386.4386 9913.2585 6001.9861 3661.0229 -55.1835 1273.1116 0.0000 37592.3866 7276.2521 73049.2729 301.9608 65773.0208 73125.9520 299.5138 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 7474.1602 9991.4320 5943.4763 3684.3020 -55.2351 1198.1696 0.0000 37588.4889 7278.1160 73102.9098 302.0381 65824.7938 73172.6543 300.0606 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 7552.6380 10074.6385 5951.9050 3652.5469 -56.6119 1192.6791 0.0000 37587.3360 7168.3042 73123.4357 297.4810 65955.1315 73191.6078 301.0454 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 7467.1562 10014.4686 5961.4941 3619.2300 -55.3573 1212.2368 0.0000 37606.9201 7279.0679 73105.2166 302.0777 65826.1486 73175.9722 300.5489 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 7502.6467 9959.7605 5977.5178 3600.1600 -56.1127 1197.4913 0.0000 37614.4267 7285.7149 73081.6052 302.3535 65795.8903 73154.7499 300.6712 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 7540.2760 10005.3356 5963.8878 3658.0272 -56.1101 1167.2066 0.0000 37570.3832 7263.6907 73112.6971 301.4395 65849.0064 73185.4213 300.4732 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 7513.1150 10056.7198 5919.1289 3648.2468 -56.9127 1311.2840 0.0000 37576.0043 7178.5018 73146.0879 297.9042 65967.5861 73218.0933 301.1897 TMD 40000 Domain: 1 1.8621 2.91763 TMD 40000 Domain: 2 1.8621 2.99637 TMD 40000 Domain: 3 1.8621 3.24441 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: 900.039, 0.0222671/step Wall: 904.252, 0.0224168/step, 1.00875 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 7521.2438 10031.0303 5929.7422 3597.6567 -57.2051 1245.9299 0.0000 37551.4895 7241.5300 73061.4174 300.5198 65819.8874 73139.9924 301.3984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE domain-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 7534.2204 9898.5580 6019.5490 3635.4978 -56.8049 1271.6774 0.0000 37531.2077 7221.1059 73055.0112 299.6723 65833.9053 73126.9037 299.7116 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 7639.9635 9877.6366 5968.4440 3564.4603 -55.7151 1311.7950 0.0000 37534.2633 7149.9959 72990.8434 296.7212 65840.8476 73057.6934 299.5328 LDB: ============= START OF LOAD BALANCING ============== 910.882 LDB: ============== END OF LOAD BALANCING =============== 910.883 LDB: =============== DONE WITH MIGRATION ================ 910.883 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 7646.5006 9915.0550 6010.1794 3568.4212 -55.6482 1181.9127 0.0000 37518.4747 7170.4616 72955.3571 297.5705 65784.8955 73021.5312 298.7817 LDB: ============= START OF LOAD BALANCING ============== 913.085 LDB: ============== END OF LOAD BALANCING =============== 913.085 LDB: =============== DONE WITH MIGRATION ================ 913.085 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 7609.3728 9935.7920 5976.9501 3648.2962 -56.2046 1130.1151 0.0000 37526.4420 7156.7785 72927.5423 297.0027 65770.7637 73003.8526 298.7050 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 7579.8592 9979.1351 5970.8506 3553.0181 -55.4100 1208.5695 0.0000 37517.2740 7237.6048 72990.9013 300.3570 65753.2965 73063.8221 298.3925 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 7622.1715 9884.7207 5922.1163 3614.1721 -55.6158 1232.4917 0.0000 37515.9534 7211.1682 72947.1781 299.2598 65736.0098 73017.1647 298.2117 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 7546.5952 9939.5092 5964.5574 3677.6189 -54.1869 1209.9963 0.0000 37521.8050 7186.5142 72992.4094 298.2367 65805.8952 73068.1715 298.7028 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 7445.7351 10061.6276 5951.7657 3602.8655 -58.3180 1146.2516 0.0000 37555.3210 7216.6986 72921.9470 299.4894 65705.2485 72995.4126 298.4061 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 7477.1027 10043.0519 6003.0765 3600.5902 -57.3310 1160.6189 0.0000 37543.4549 7080.7813 72851.3453 293.8489 65770.5640 72921.5776 297.5431 TMD 41000 Domain: 1 1.85046 2.95351 TMD 41000 Domain: 2 1.85046 3.02124 TMD 41000 Domain: 3 1.85046 3.25049 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: 921.793, 0.0217537/step Wall: 926.088, 0.0218361/step, 0.976559 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 7575.4854 9977.2391 5943.4281 3653.8589 -56.8503 1157.1003 0.0000 37551.3655 7164.3347 72965.9616 297.3163 65801.6269 73035.7828 298.0648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE domain-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 7563.0455 9985.2068 5981.1873 3606.7975 -56.0892 1207.1809 0.0000 37551.3016 7108.1305 72946.7609 294.9838 65838.6304 73017.5334 298.7135 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 7571.1665 9941.7265 5915.3437 3621.5426 -55.4202 1174.4311 0.0000 37569.8452 7220.9171 72959.5525 299.6644 65738.6354 73028.4587 299.0352 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 7469.0626 9989.3096 5976.8635 3601.5644 -55.8937 1195.1937 0.0000 37565.7078 7128.3261 72870.1340 295.8219 65741.8079 72945.4326 299.1282 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 7592.6419 9974.5944 5956.7982 3541.6528 -57.4657 1126.5388 0.0000 37575.6350 7069.0200 72779.4154 293.3608 65710.3954 72856.2460 295.9530 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 7556.9233 10056.7348 5926.9769 3546.0537 -55.9333 1156.1819 0.0000 37549.0447 7149.9152 72885.8972 296.7179 65735.9819 72959.9948 296.6078 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 7539.6490 9940.5533 5960.7027 3643.8709 -54.6046 1234.4445 0.0000 37546.6690 7115.5613 72926.8461 295.2922 65811.2848 72992.7110 297.8297 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 7574.4299 9896.2107 5924.8366 3616.3298 -57.5565 1216.0797 0.0000 37561.6444 7246.7550 72978.7295 300.7367 65731.9746 73054.5763 298.1506 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 7523.2746 9979.1527 5971.3262 3604.9147 -56.8696 1135.0392 0.0000 37563.2924 7158.3100 72878.4402 297.0663 65720.1302 72953.4043 297.4204 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 7464.8676 9872.7196 5961.8147 3616.4253 -56.3430 1317.4929 0.0000 37543.0779 7151.3297 72871.3847 296.7766 65720.0550 72939.7004 297.1181 TMD 42000 Domain: 1 1.83882 2.91963 TMD 42000 Domain: 2 1.83882 2.99093 TMD 42000 Domain: 3 1.83882 3.27499 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: 943.55, 0.0217572/step Wall: 947.923, 0.0218353/step, 0.97046 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 7564.3417 9918.8316 5890.9583 3610.9103 -55.8552 1196.9017 0.0000 37579.1716 7207.4344 72912.6944 299.1049 65705.2600 72989.5078 299.0569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE domain-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 7596.8818 9894.0039 5928.8067 3618.2684 -58.2603 1207.6234 0.0000 37560.3561 7152.9387 72900.6187 296.8434 65747.6800 72966.5669 297.6181 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 7556.7041 10002.5452 5923.8913 3635.3668 -57.5451 1113.5177 0.0000 37563.0372 7193.4487 72930.9658 298.5245 65737.5171 73005.3553 298.9948 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 7583.6409 9936.9485 5979.9954 3592.9641 -56.2012 1225.6808 0.0000 37561.8544 7155.2312 72980.1141 296.9385 65824.8828 73046.3463 297.6154 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 7607.9908 9983.4283 6005.2006 3617.0766 -56.4132 1195.7132 0.0000 37536.8008 7070.6470 72960.4440 293.4283 65889.7970 73028.9566 298.8219 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 7537.0225 9995.7021 5923.3107 3611.1831 -56.8591 1183.8378 0.0000 37564.5643 7155.5345 72914.2959 296.9511 65758.7613 72981.7801 298.8514 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 7516.7347 9928.9643 5855.3498 3578.7817 -57.8793 1282.0101 0.0000 37573.7516 7187.7222 72865.4350 298.2868 65677.7128 72934.4793 296.3313 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 7646.4385 9956.6230 5934.3195 3586.9792 -57.2785 1127.7149 0.0000 37544.9068 7156.4605 72896.1639 296.9895 65739.7033 72971.6491 296.3827 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 7552.1131 9972.0578 5933.5349 3608.2038 -56.8826 1118.2519 0.0000 37537.3085 7182.4179 72847.0052 298.0667 65664.5873 72928.2297 297.8316 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 7466.1662 9946.2117 6005.2492 3689.9564 -57.2448 1213.3741 0.0000 37519.9222 7167.6418 72951.2769 297.4535 65783.6350 73025.7611 297.8557 TMD 43000 Domain: 1 1.82719 2.9187 TMD 43000 Domain: 2 1.82719 2.97935 TMD 43000 Domain: 3 1.82719 3.26624 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: 965.36, 0.0218104/step Wall: 969.889, 0.0219659/step, 0.970159 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 7494.6465 10015.0795 5958.4014 3595.0123 -55.0391 1126.9641 0.0000 37551.1266 7204.5025 72890.6937 298.9832 65686.1912 72967.5692 296.9054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE domain-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 7427.0897 9937.6781 5953.7245 3610.6166 -55.7195 1213.9011 0.0000 37552.5250 7251.8577 72891.6732 300.9484 65639.8155 72965.9347 297.5751 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 7480.2971 9981.6379 6004.1371 3610.3549 -56.6434 1229.1661 0.0000 37591.9861 7192.7601 73033.6958 298.4959 65840.9358 73111.8586 298.4307 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 7548.5005 9947.6745 5984.1751 3650.3372 -56.9014 1167.6332 0.0000 37595.5640 7126.4355 72963.4185 295.7435 65836.9830 73035.7328 298.7536 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 7635.5602 9968.5632 5930.8206 3615.7191 -54.8448 1032.7181 0.0000 37588.4724 7230.4277 72947.4364 300.0591 65717.0087 73020.4371 299.5197 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 7567.4777 9933.0136 5948.0401 3625.4907 -54.5873 1126.8949 0.0000 37602.3915 7248.9626 72997.6839 300.8283 65748.7213 73075.2134 298.6691 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 7545.0027 9962.5671 5907.1379 3565.6917 -57.9596 1315.8977 0.0000 37569.5662 7289.1680 73097.0718 302.4968 65807.9039 73165.7278 301.1132 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 7494.4484 9965.6062 6015.5228 3619.1292 -57.3064 1216.4479 0.0000 37562.2245 7222.6383 73038.7109 299.7359 65816.0726 73113.6587 300.8252 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 7534.7203 9944.0059 5926.7458 3688.7853 -56.7785 1108.3035 0.0000 37564.0989 7250.6168 72960.4979 300.8969 65709.8811 73042.1266 300.3603 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 7416.6842 9999.4037 5926.9500 3577.2840 -55.1881 1285.9688 0.0000 37556.3786 7235.3049 72942.7860 300.2615 65707.4812 73006.3472 299.0904 TMD 44000 Domain: 1 1.81555 2.89126 TMD 44000 Domain: 2 1.81555 3.00414 TMD 44000 Domain: 3 1.81555 3.24291 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: 987.106, 0.0217454/step Wall: 991.723, 0.0218342/step, 0.958277 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 7600.5039 9987.7128 5931.8032 3592.1372 -56.3114 1158.3175 0.0000 37592.5153 7182.3608 72989.0393 298.0644 65806.6785 73058.7380 299.0425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE domain-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 7475.0651 9917.6520 5921.6252 3597.6682 -55.8459 1300.9582 0.0000 37590.7282 7098.7375 72846.5885 294.5940 65747.8510 72914.9842 297.2783 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 7632.2910 9973.6883 5974.6477 3542.3171 -55.8719 1114.7646 0.0000 37589.0343 7161.6680 72932.5390 297.2056 65770.8710 73003.5702 296.7369 LDB: ============= START OF LOAD BALANCING ============== 998.374 LDB: ============== END OF LOAD BALANCING =============== 998.374 LDB: =============== DONE WITH MIGRATION ================ 998.374 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 7593.9142 9950.2714 5937.7409 3605.3647 -54.5605 1233.3558 0.0000 37562.6752 7125.2631 72954.0249 295.6948 65828.7618 73028.9389 297.8869 LDB: ============= START OF LOAD BALANCING ============== 1000.57 LDB: ============== END OF LOAD BALANCING =============== 1000.57 LDB: =============== DONE WITH MIGRATION ================ 1000.57 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 7475.3359 10079.7515 5897.9079 3654.2173 -55.3543 1191.4371 0.0000 37560.5309 7235.0019 73038.8283 300.2489 65803.8263 73108.4416 299.8625 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 7593.3722 9961.7994 5930.2461 3592.4448 -55.4676 1283.5965 0.0000 37577.5906 7168.6859 73052.2680 297.4969 65883.5821 73110.0847 300.5180 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 7514.0127 9936.3118 5932.1184 3562.6653 -57.0809 1264.6808 0.0000 37573.8096 7271.8039 72998.3216 301.7762 65726.5177 73070.2250 300.3987 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 7559.0862 9930.9674 5917.5898 3531.9142 -58.3109 1237.5221 0.0000 37549.9155 7294.7942 72963.4784 302.7303 65668.6842 73040.5998 299.2571 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 7555.0097 9921.3314 5942.7986 3645.9978 -58.5358 1205.1296 0.0000 37594.5425 7173.2912 72979.5650 297.6880 65806.2738 73052.1617 298.6444 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 7535.7530 10022.2443 5961.6753 3621.1711 -57.7686 1147.8211 0.0000 37555.0723 7222.5536 73008.5221 299.7323 65785.9686 73092.6160 300.5438 TMD 45000 Domain: 1 1.80391 2.89109 TMD 45000 Domain: 2 1.80391 2.99885 TMD 45000 Domain: 3 1.80391 3.23966 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: 1008.84, 0.0217364/step Wall: 1013.54, 0.0218153/step, 0.95139 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 7519.8494 9963.5445 5931.2683 3667.2054 -59.0519 1265.6759 0.0000 37570.2009 7149.5714 73008.2641 296.7036 65858.6927 73083.4096 298.9277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE domain-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 7560.6181 9998.7074 5957.9651 3627.5629 -56.7359 1185.9725 0.0000 37535.5587 7247.2686 73056.9173 300.7580 65809.6487 73128.4901 300.2469 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 7543.4118 10065.1797 5956.6153 3653.1764 -56.8935 1145.4217 0.0000 37528.3613 7230.9257 73066.1984 300.0798 65835.2727 73138.0375 299.9147 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 7604.8409 10013.9226 5978.4382 3602.1388 -57.6695 1227.7497 0.0000 37512.1848 7226.2179 73107.8235 299.8844 65881.6055 73170.4841 301.2129 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 7602.9802 10044.8665 5919.3863 3648.2642 -55.3076 1185.8870 0.0000 37522.2744 7193.7843 73062.1354 298.5384 65868.3510 73134.2106 301.1918 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 7618.9481 10031.7736 5972.0070 3567.8525 -56.8543 1169.0884 0.0000 37522.9316 7237.2880 73063.0349 300.3438 65825.7469 73140.6872 300.7507 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 7605.9176 10019.5842 5915.1080 3594.5883 -55.8960 1234.0932 0.0000 37518.9544 7151.2197 72983.5693 296.7720 65832.3496 73057.7151 299.3815 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 7685.5368 10035.7712 5936.1363 3563.1883 -55.2851 1107.3037 0.0000 37517.8910 7193.1258 72983.6680 298.5111 65790.5422 73061.0347 299.3062 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 7551.0275 10033.7217 5952.4044 3562.6202 -56.7644 1214.9815 0.0000 37517.8756 7187.5639 72963.4303 298.2803 65775.8664 73029.5866 298.7707 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 7600.5895 9908.4156 5869.4045 3664.4706 -55.2973 1280.1671 0.0000 37549.4865 7197.8127 73015.0492 298.7056 65817.2365 73084.2165 299.5727 TMD 46000 Domain: 1 1.79227 2.93253 TMD 46000 Domain: 2 1.79227 2.99606 TMD 46000 Domain: 3 1.79227 3.26146 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: 1030.64, 0.0218005/step Wall: 1035.42, 0.0218832/step, 0.94827 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 7558.7124 9979.8763 5967.1328 3573.2438 -55.4234 1231.6687 0.0000 37543.8246 7203.7127 73002.7478 298.9504 65799.0352 73067.8690 299.5594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE domain-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 7665.0300 9897.5062 5979.2916 3621.6463 -55.7605 1237.3914 0.0000 37537.0323 7239.6092 73121.7466 300.4401 65882.1374 73194.3131 300.9965 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 7616.3536 9872.7920 5916.0726 3689.3972 -55.2503 1283.3148 0.0000 37510.2178 7277.6299 73110.5274 302.0180 65832.8975 73181.2525 301.3841 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 7553.5130 9968.6013 5995.6707 3591.9929 -56.5759 1179.9836 0.0000 37518.7535 7279.7489 73031.6879 302.1059 65751.9390 73103.3187 301.1630 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 7586.6001 10039.8609 5954.2074 3583.7351 -56.6087 1101.2473 0.0000 37555.8988 7198.2408 72963.1816 298.7234 65764.9408 73038.1737 298.8813 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 7540.2901 9995.1867 5913.4955 3621.3293 -56.5878 1240.9741 0.0000 37584.1696 7107.9781 72946.8355 294.9775 65838.8574 73017.4890 299.0745 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 7575.1103 10009.6167 5932.4010 3616.4404 -55.1400 1145.1314 0.0000 37551.8966 7220.8812 72996.3375 299.6629 65775.4563 73068.9378 297.9775 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 7609.1775 9954.4053 5936.0146 3607.5887 -55.5520 1146.5835 0.0000 37571.5357 7223.7803 72993.5336 299.7832 65769.7533 73063.0853 299.3513 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 7559.3101 9891.8215 5983.8293 3617.1414 -57.5436 1226.6515 0.0000 37543.3375 7294.2759 73058.8238 302.7088 65764.5478 73133.4352 300.5898 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 7535.7000 10056.1812 5978.5754 3554.7760 -56.8559 1248.0176 0.0000 37535.1405 7225.3853 73076.9201 299.8499 65851.5348 73144.7708 301.7286 TMD 47000 Domain: 1 1.78063 2.9001 TMD 47000 Domain: 2 1.78063 2.96137 TMD 47000 Domain: 3 1.78063 3.23641 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: 1052.28, 0.0216412/step Wall: 1057.24, 0.0218159/step, 0.939295 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 7497.3214 10033.7150 5939.9689 3516.8535 -56.9180 1302.7808 0.0000 37540.6431 7370.4415 73144.8063 305.8696 65774.3648 73210.1964 301.5260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE domain-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 7560.5630 10008.0117 5949.5033 3594.1955 -56.9063 1222.1942 0.0000 37568.7666 7192.0613 73038.3893 298.4669 65846.3280 73105.5255 300.5918 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 7661.7822 9963.5932 5934.9035 3630.8033 -56.8128 1267.2215 0.0000 37543.0234 7156.7018 73101.2161 296.9995 65944.5143 73164.2055 300.5252 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 7577.1741 9986.7768 5930.2700 3640.7435 -55.6820 1253.9715 0.0000 37552.9824 7178.5880 73064.8243 297.9078 65886.2363 73141.4959 300.9732 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 7596.4064 9967.9967 5974.8076 3625.1067 -55.8320 1222.8176 0.0000 37547.2704 7226.5430 73105.1164 299.8979 65878.5734 73187.6129 301.3352 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 7612.4063 10078.9056 5907.7393 3560.8666 -56.8627 1254.8561 0.0000 37553.4435 7214.4427 73125.7974 299.3957 65911.3548 73195.7267 301.2825 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 7622.7763 9906.8076 5958.1799 3690.8095 -56.4474 1265.4367 0.0000 37524.4214 7305.8023 73217.7863 303.1871 65911.9840 73289.6958 301.8902 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 7627.8214 10051.4460 5969.6309 3575.9276 -57.3008 1174.8874 0.0000 37541.4077 7289.9984 73173.8185 302.5313 65883.8201 73244.6326 303.2011 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 7610.3682 9956.7221 5967.6378 3621.5689 -58.5383 1221.2890 0.0000 37551.0735 7326.6906 73196.8118 304.0540 65870.1212 73263.0528 301.5965 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 7557.2868 10083.2061 5959.9476 3643.9066 -58.5386 1265.7162 0.0000 37565.5416 7180.5365 73197.6029 297.9886 66017.0663 73262.0149 302.8292 TMD 48000 Domain: 1 1.76899 2.91307 TMD 48000 Domain: 2 1.76899 2.97044 TMD 48000 Domain: 3 1.76899 3.21882 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: 1073.99, 0.0217047/step Wall: 1079.02, 0.0217859/step, 0.931953 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 7605.3164 9933.1321 5985.5029 3630.5808 -56.8060 1244.2832 0.0000 37556.7352 7354.4049 73253.1494 305.2041 65898.7445 73323.9840 303.0354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE domain-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 7568.6343 10108.3885 5917.8170 3559.8235 -57.1512 1222.4361 0.0000 37538.0086 7275.5505 73133.5073 301.9317 65857.9568 73204.1586 302.9723 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 7587.5421 10053.5176 5951.7023 3654.6209 -57.6349 1238.5555 0.0000 37527.2677 7212.6016 73168.1728 299.3193 65955.5712 73242.3720 302.6410 LDB: ============= START OF LOAD BALANCING ============== 1085.66 LDB: ============== END OF LOAD BALANCING =============== 1085.66 LDB: =============== DONE WITH MIGRATION ================ 1085.66 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 7522.3504 10042.2234 5972.0661 3660.2146 -55.4937 1223.2218 0.0000 37536.5341 7193.0198 73094.1364 298.5067 65901.1166 73162.4474 299.4521 LDB: ============= START OF LOAD BALANCING ============== 1087.85 LDB: ============== END OF LOAD BALANCING =============== 1087.85 LDB: =============== DONE WITH MIGRATION ================ 1087.85 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 7503.7052 10021.6260 5948.0319 3576.3165 -57.8952 1260.2833 0.0000 37530.7165 7253.8353 73036.6195 301.0305 65782.7842 73106.8985 301.1533 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 7552.9425 9983.6004 5962.2600 3617.2493 -55.9365 1205.7577 0.0000 37543.9251 7269.1668 73078.9654 301.6668 65809.7986 73159.9187 299.9819 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 7520.3110 9991.1516 5969.4709 3637.3414 -54.8744 1143.4830 0.0000 37521.1318 7302.8068 73030.8222 303.0628 65728.0154 73107.6428 299.4291 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 7518.0789 10165.9341 5965.0379 3478.6204 -56.2045 1143.1031 0.0000 37543.6815 7272.0331 73030.2844 301.7857 65758.2514 73103.4754 299.7836 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 7643.6932 10008.7874 5971.0148 3658.6191 -55.5322 1240.4767 0.0000 37536.5521 7101.5453 73105.1563 294.7106 66003.6110 73174.4742 299.7376 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 7614.8058 10077.5599 5904.9711 3566.3525 -54.1772 1243.5038 0.0000 37570.5584 7205.1376 73128.7117 299.0096 65923.5742 73197.5573 301.5192 TMD 49000 Domain: 1 1.75736 2.89492 TMD 49000 Domain: 2 1.75736 2.98643 TMD 49000 Domain: 3 1.75736 3.20725 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: 1095.67, 0.0216791/step Wall: 1100.79, 0.0217643/step, 0.924984 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 7609.2801 10014.0614 5940.9949 3601.3111 -55.2805 1206.6358 0.0000 37572.8945 7184.1191 73074.0164 298.1373 65889.8974 73141.1619 301.4163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE domain-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 7497.9017 9925.3115 5948.0553 3641.3759 -56.2947 1239.1242 0.0000 37554.2957 7225.1265 72974.8961 299.8391 65749.7696 73045.5470 300.6546 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 7626.6209 9994.8537 5940.8137 3590.4826 -55.0020 1170.8090 0.0000 37567.2472 7071.2820 72907.1069 293.4546 65835.8250 72974.1321 297.7475 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 7593.7099 9968.3073 5974.2795 3616.4260 -56.1432 1184.1992 0.0000 37555.4204 7175.2044 73011.4036 297.7674 65836.1991 73087.0900 298.8620 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 7581.0948 9939.5030 5939.3889 3701.3982 -56.5904 1170.8211 0.0000 37556.3955 7215.6279 73047.6391 299.4449 65832.0112 73120.6462 299.8638 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 7545.1501 9946.5828 5942.8673 3664.0248 -57.1062 1221.3541 0.0000 37549.5353 7193.6647 73006.0729 298.5335 65812.4081 73077.1342 299.3719 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 7493.2031 9971.3714 5945.4643 3633.8056 -57.5447 1265.9048 0.0000 37545.5189 7160.8308 72958.5542 297.1709 65797.7234 73030.6352 299.0727 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 7562.5419 10089.4975 5953.0864 3581.7192 -57.4198 1162.1424 0.0000 37537.9929 7101.3236 72930.8840 294.7014 65829.5604 73006.3362 299.7407 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 7547.4671 9916.8313 5974.2928 3599.5194 -56.5732 1304.3458 0.0000 37505.7641 7163.5517 72955.1990 297.2838 65791.6473 73026.6394 298.6305 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 7476.7124 10017.3792 5995.4046 3650.3619 -55.5192 1220.8246 0.0000 37540.7792 7120.9851 72966.9278 295.5173 65845.9427 73036.5593 298.9966 TMD 50000 Domain: 1 1.74572 2.89678 TMD 50000 Domain: 2 1.74572 2.98743 TMD 50000 Domain: 3 1.74572 3.22091 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: 1117.33, 0.0216604/step Wall: 1122.54, 0.0217534/step, 0.918476 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 7537.9672 9948.2928 5958.5681 3631.0244 -57.4492 1184.5615 0.0000 37569.9906 7282.3247 73055.2802 302.2128 65772.9554 73129.4033 300.1453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE domain-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 7510.3996 10112.0457 5925.9965 3591.7177 -54.6098 1152.4915 0.0000 37606.9142 7349.7906 73194.7460 305.0126 65844.9554 73275.3188 300.8317 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 7588.7141 9994.5442 5957.5562 3541.7968 -55.3476 1235.4738 0.0000 37616.1834 7221.2951 73100.2158 299.6801 65878.9208 73172.8392 302.9256 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 7488.6610 9920.8742 5934.7609 3635.1110 -55.6597 1171.3834 0.0000 37617.5403 7309.2691 73021.9402 303.3310 65712.6710 73095.6129 299.8365 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 7543.2927 10040.6462 5968.2401 3586.8675 -55.2188 1129.7745 0.0000 37611.0238 7128.2040 72952.8300 295.8169 65824.6260 73021.1760 299.0609 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 7456.9409 9999.5516 5914.8263 3579.8707 -55.9004 1218.3145 0.0000 37599.1796 7277.6180 72990.4011 302.0175 65712.7831 73070.0169 299.6767 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 7593.2574 10001.7674 5947.1883 3643.7490 -55.2402 1133.6391 0.0000 37583.0873 7180.2234 73027.6717 297.9757 65847.4483 73104.1606 298.3600 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 7563.3685 10005.1442 5971.0769 3560.8102 -56.5146 1229.3114 0.0000 37566.0612 7220.1469 73059.4047 299.6325 65839.2579 73128.6306 298.8975 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 7527.6846 10077.4638 5945.4855 3560.1076 -53.6711 1233.4818 0.0000 37565.5486 7270.4247 73126.5256 301.7190 65856.1009 73200.1491 301.4030 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 7514.0322 9951.4533 5942.9188 3616.2008 -53.5647 1262.8533 0.0000 37551.5033 7208.7138 72994.1110 299.1580 65785.3971 73067.9584 300.4577 TMD 51000 Domain: 1 1.73408 2.8999 TMD 51000 Domain: 2 1.73408 2.98091 TMD 51000 Domain: 3 1.73408 3.22175 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: 1139, 0.0216734/step Wall: 1144.3, 0.0217636/step, 0.912862 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 7554.9261 9863.4957 5946.9071 3608.1006 -54.3761 1232.0012 0.0000 37553.6806 7126.3348 72831.0701 295.7393 65704.7353 72904.1541 296.6903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE domain-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 7511.6669 9959.1496 5958.7880 3536.5319 -53.2718 1268.0318 0.0000 37554.9077 7032.4667 72768.2709 291.8438 65735.8042 72841.8526 294.7217 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 7516.9862 9951.5474 5953.2982 3551.2658 -52.3213 1240.1524 0.0000 37562.4024 7105.0775 72828.4087 294.8571 65723.3311 72902.7384 295.5065 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 7411.1842 9955.6701 5979.6746 3651.7669 -53.4556 1278.1570 0.0000 37555.2187 7146.4374 72924.6533 296.5736 65778.2159 72991.2621 296.6753 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 7537.6818 9848.1201 5999.8530 3649.9210 -54.7840 1291.9596 0.0000 37570.0816 7138.3042 72981.1373 296.2360 65842.8331 73049.9289 298.3805 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 7533.7140 9996.1438 6008.2056 3556.7327 -55.4217 1189.6678 0.0000 37547.0622 7252.1566 73028.2609 300.9608 65776.1043 73104.4086 299.1708 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 7463.4739 9886.0845 5993.6358 3609.0193 -56.1434 1255.1476 0.0000 37521.3260 7267.3029 72939.8466 301.5894 65672.5437 73018.5665 300.2535 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 7613.9703 10009.1494 5925.9262 3601.1272 -55.1588 1073.5814 0.0000 37549.4356 7160.7216 72878.7528 297.1663 65718.0312 72956.1297 297.5424 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 7539.1666 9982.1576 5922.2690 3612.3752 -56.9800 1179.8866 0.0000 37572.5129 7137.7146 72889.1027 296.2116 65751.3881 72960.7957 296.8701 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 7470.1325 9865.3538 5979.3628 3618.2789 -57.0058 1268.9376 0.0000 37559.7001 7216.3624 72921.1223 299.4754 65704.7600 72994.5743 298.1509 TMD 52000 Domain: 1 1.72244 2.90355 TMD 52000 Domain: 2 1.72244 2.97194 TMD 52000 Domain: 3 1.72244 3.20551 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: 1160.65, 0.0216481/step Wall: 1166.03, 0.0217302/step, 0.905424 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 7611.6582 10074.4589 5894.9024 3584.5487 -57.0735 1130.8582 0.0000 37561.3191 7265.2892 73065.9613 301.5058 65800.6721 73147.3407 299.7000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE domain-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 7579.2921 9989.2127 5990.4601 3690.2627 -56.8487 1123.8982 0.0000 37561.4531 7177.8148 73055.5450 297.8757 65877.7303 73128.4024 300.6424 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 7497.4049 9983.1818 5917.4423 3604.4534 -57.4054 1250.9897 0.0000 37556.2074 7349.4500 73101.7241 304.9985 65752.2741 73178.6325 301.9142 LDB: ============= START OF LOAD BALANCING ============== 1172.66 LDB: ============== END OF LOAD BALANCING =============== 1172.66 LDB: =============== DONE WITH MIGRATION ================ 1172.66 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 7521.5768 9898.6205 5991.2839 3641.3795 -55.8653 1241.8269 0.0000 37561.1293 7335.2972 73135.2488 304.4111 65799.9516 73209.6410 301.8453 LDB: ============= START OF LOAD BALANCING ============== 1174.84 LDB: ============== END OF LOAD BALANCING =============== 1174.84 LDB: =============== DONE WITH MIGRATION ================ 1174.84 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 7461.0909 9960.0378 5919.3037 3652.8451 -55.8089 1300.6210 0.0000 37558.6002 7300.3333 73097.0233 302.9602 65796.6899 73170.4297 300.7135 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 7572.3944 10090.8201 5981.3971 3604.0634 -54.0936 1224.4932 0.0000 37546.2207 7181.5636 73146.8589 298.0313 65965.2953 73218.2920 300.4569 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 7535.7453 9949.5545 5986.9540 3671.0740 -53.7954 1296.9424 0.0000 37549.2128 7070.3071 73005.9946 293.4142 65935.6875 73074.0872 299.5411 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 7461.3347 10036.8368 5957.9694 3589.5028 -53.5923 1301.3910 0.0000 37583.2674 7173.5257 73050.2354 297.6977 65876.7097 73111.0618 299.2512 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 7562.4870 9922.6657 5924.0169 3663.9815 -54.5078 1268.6030 0.0000 37560.9868 7184.0798 73032.3129 298.1357 65848.2331 73106.8479 299.6777 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 7550.2388 10025.0532 6011.9582 3629.7098 -56.0823 1171.7531 0.0000 37567.9274 7150.2424 73050.8006 296.7315 65900.5582 73125.3518 298.8178 TMD 53000 Domain: 1 1.7108 2.84911 TMD 53000 Domain: 2 1.7108 2.96238 TMD 53000 Domain: 3 1.7108 3.18894 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: 1182.3, 0.0216509/step Wall: 1187.77, 0.0217342/step, 0.899556 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 7515.3167 9974.6283 5952.0096 3566.9702 -54.2868 1150.7601 0.0000 37608.4549 7268.8274 72982.6805 301.6527 65713.8530 73058.7531 297.6782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE domain-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 7550.6694 9994.8655 5973.9862 3587.2314 -56.2115 1137.0562 0.0000 37602.7341 7164.8094 72955.1407 297.3360 65790.3313 73028.6543 297.9602 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 7564.9631 10045.4212 5994.6015 3613.9161 -56.6266 1083.6446 0.0000 37590.2783 7174.4628 73010.6610 297.7366 65836.1982 73080.9547 298.3177 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 7629.3374 9929.8773 5962.1072 3546.6583 -54.9965 1246.6110 0.0000 37589.5221 7192.8474 73041.9643 298.4995 65849.1168 73108.1281 297.9746 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 7498.5866 9937.0801 5985.7559 3611.3194 -55.8214 1234.5076 0.0000 37573.2021 7172.4480 72957.0783 297.6530 65784.6303 73028.5711 299.5706 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 7535.6024 10007.4043 5947.3899 3575.6425 -56.8061 1242.8713 0.0000 37555.4991 7210.4585 73018.0618 299.2304 65807.6033 73090.9904 298.3590 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 7532.3312 10058.7898 5966.5448 3625.3428 -55.4703 1204.0127 0.0000 37562.7652 7143.3362 73037.6524 296.4449 65894.3162 73103.7630 299.7481 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 7551.2662 9995.1097 6002.0467 3514.2630 -55.5761 1156.9698 0.0000 37588.0918 7240.6179 72992.7890 300.4820 65752.1711 73068.3175 298.4577 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 7437.8129 9982.7500 5999.0511 3570.8050 -54.7718 1314.5283 0.0000 37558.4470 7145.0360 72953.6586 296.5154 65808.6226 73021.5018 298.2460 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 7468.8790 9911.8325 5934.6407 3668.6894 -57.5658 1279.5069 0.0000 37559.6946 7138.1244 72903.8018 296.2286 65765.6773 72968.1478 298.1715 TMD 54000 Domain: 1 1.69917 2.87527 TMD 54000 Domain: 2 1.69917 2.97711 TMD 54000 Domain: 3 1.69917 3.2064 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: 1204.21, 0.0219052/step Wall: 1209.79, 0.0220162/step, 0.90511 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 7719.6678 9938.8421 5965.8393 3585.8007 -56.7405 1133.0458 0.0000 37548.8456 7137.4468 72972.7476 296.2004 65835.3008 73047.0983 297.8844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE domain-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 7561.8738 9870.7595 5983.1797 3646.6823 -55.8584 1222.8963 0.0000 37529.5056 7171.0312 72930.0700 297.5942 65759.0388 73003.8999 298.4918 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 7622.1473 10041.6292 5942.4177 3575.9493 -56.3945 1269.8991 0.0000 37509.5640 7079.8464 72985.0585 293.8101 65905.2121 73049.9701 298.7646 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 7586.2620 9964.2263 5943.3033 3594.2942 -55.4038 1247.0393 0.0000 37512.8345 7222.8106 73015.3666 299.7430 65792.5559 73080.2070 299.3812 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 7611.3255 9908.6538 6010.0403 3593.5770 -58.9339 1248.0803 0.0000 37544.3258 7203.6295 73060.6982 298.9470 65857.0687 73138.6096 299.1749 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 7569.0236 9971.2415 5957.9363 3634.4022 -58.4190 1116.5372 0.0000 37554.3925 7302.5149 73047.6291 303.0507 65745.1142 73126.6297 300.8724 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 7537.0583 9971.5895 6015.2889 3628.5568 -57.4954 1229.1565 0.0000 37561.0213 7096.8029 72981.9788 294.5137 65885.1759 73047.5232 299.4582 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 7620.8036 9789.9426 6017.1395 3645.6177 -58.1620 1227.9014 0.0000 37561.4949 7244.2504 73048.9880 300.6327 65804.7376 73121.8680 298.6442 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 7545.2946 10038.1761 5947.4901 3536.4187 -56.5891 1215.2407 0.0000 37562.3550 7185.0792 72973.4654 298.1772 65788.3862 73046.9631 299.5479 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 7475.0281 9974.3780 6002.1696 3607.3862 -55.2511 1231.9518 0.0000 37539.4028 7203.0132 72978.0785 298.9214 65775.0653 73050.5244 299.5192 TMD 55000 Domain: 1 1.68753 2.86348 TMD 55000 Domain: 2 1.68753 2.96805 TMD 55000 Domain: 3 1.68753 3.19464 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: 1225.85, 0.0216481/step Wall: 1231.52, 0.0217303/step, 0.887319 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 7499.6079 9948.1966 5919.4238 3631.4943 -56.1761 1279.8363 0.0000 37562.6111 7167.5016 72952.4954 297.4477 65784.9938 73020.8479 298.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE domain-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 7528.4609 9820.7348 6022.1746 3620.0005 -56.4139 1213.9282 0.0000 37557.7654 7239.9022 72946.5528 300.4523 65706.6506 73026.7829 298.7812 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 7598.8070 9944.0734 5970.7344 3574.2721 -53.4789 1209.3030 0.0000 37559.0497 7206.7386 73009.4994 299.0760 65802.7608 73074.4561 299.1936 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 7499.8238 10010.4886 5935.6653 3626.5265 -53.0139 1235.2814 0.0000 37560.6658 7265.0165 73080.4541 301.4945 65815.4376 73150.9782 300.6755 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 7509.3174 10111.1950 5957.1864 3574.2130 -53.5687 1234.8173 0.0000 37568.7724 7160.7946 73062.7273 297.1694 65901.9328 73131.5263 300.4672 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 7470.9193 9940.6971 5937.2639 3656.0596 -52.7359 1281.9046 0.0000 37556.0492 7181.5529 72971.7106 298.0308 65790.1578 73037.6824 298.7780 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 7526.8964 10097.4507 6008.9681 3475.9195 -54.9410 1205.0840 0.0000 37556.3935 7210.1676 73025.9389 299.2183 65815.7713 73094.5470 299.2655 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 7468.5584 9956.3648 5952.0237 3629.9001 -56.6943 1337.0682 0.0000 37543.1966 7198.0147 73028.4323 298.7140 65830.4176 73098.3510 300.4964 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 7496.5939 10000.7007 5967.8879 3632.7569 -55.4592 1185.3987 0.0000 37555.3271 7160.6957 72943.9017 297.1653 65783.2059 73013.5341 299.1223 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 7530.3063 9983.4577 5967.1545 3686.7802 -56.4177 1142.4570 0.0000 37537.0665 7166.3315 72957.1359 297.3991 65790.8044 73033.1697 297.5756 TMD 56000 Domain: 1 1.67589 2.84465 TMD 56000 Domain: 2 1.67589 2.9567 TMD 56000 Domain: 3 1.67589 3.15684 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: 1247.47, 0.0216158/step Wall: 1253.21, 0.0216989/step, 0.880009 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 7460.3753 9959.7265 5941.1315 3613.2749 -56.3387 1305.4999 0.0000 37523.5466 7239.0687 72986.2846 300.4177 65747.2159 73065.5339 298.0727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE domain-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 7568.2664 9999.1322 5982.9459 3635.1729 -55.3790 1180.2659 0.0000 37514.4552 7209.6553 73034.5149 299.1971 65824.8596 73107.3401 299.3884 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 7556.1355 10035.1414 5961.4802 3625.1077 -54.3189 1220.5754 0.0000 37514.8678 7221.3931 73080.3820 299.6842 65858.9890 73154.6504 300.7821 LDB: ============= START OF LOAD BALANCING ============== 1259.84 LDB: ============== END OF LOAD BALANCING =============== 1259.84 LDB: =============== DONE WITH MIGRATION ================ 1259.84 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 7528.6220 10107.7689 5944.0600 3577.9606 -54.3002 1197.1640 0.0000 37530.4337 7165.3854 72997.0944 297.3599 65831.7089 73069.0860 301.1122 LDB: ============= START OF LOAD BALANCING ============== 1262.05 LDB: ============== END OF LOAD BALANCING =============== 1262.05 LDB: =============== DONE WITH MIGRATION ================ 1262.05 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 7558.6814 9996.4432 5985.2887 3559.8788 -54.8292 1209.2707 0.0000 37531.7647 7246.8584 73033.3566 300.7410 65786.4983 73106.1368 301.4257 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 7624.2959 9954.3492 5935.8143 3599.9440 -55.0507 1188.5720 0.0000 37567.8469 7272.2867 73088.0583 301.7962 65815.7716 73162.6508 301.7285 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 7572.9754 10020.5139 5957.6588 3625.3079 -54.4660 1196.5174 0.0000 37566.2510 7235.7572 73120.5157 300.2803 65884.7585 73183.6734 302.7793 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 7522.8087 10017.7651 5935.0427 3491.1459 -56.7586 1328.4983 0.0000 37554.3647 7232.9674 73025.8342 300.1645 65792.8668 73102.7735 301.3581 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 7539.5666 9962.7171 5924.1348 3550.4823 -55.8361 1291.3093 0.0000 37532.0780 7294.7691 73039.2210 302.7292 65744.4519 73116.2304 301.7543 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 7577.8718 10051.0269 5964.9896 3516.8228 -56.2967 1233.8509 0.0000 37514.1646 7116.1645 72918.5943 295.3172 65802.4298 72989.8506 298.8779 TMD 57000 Domain: 1 1.66425 2.84224 TMD 57000 Domain: 2 1.66425 2.92712 TMD 57000 Domain: 3 1.66425 3.17402 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: 1269.1, 0.0216333/step Wall: 1274.97, 0.0217603/step, 0.876456 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 7547.8422 9936.1158 5988.3627 3552.6447 -55.1852 1216.1348 0.0000 37499.0574 7256.4708 72941.4432 301.1399 65684.9724 73019.7089 298.4828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE domain-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 7482.6107 9908.9842 5911.9721 3622.1242 -54.2724 1317.9477 0.0000 37521.3788 7310.3277 73021.0731 303.3749 65710.7454 73090.4396 298.8511 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 7600.5686 9970.2826 5996.3329 3580.6696 -55.8706 1138.8978 0.0000 37548.9734 7216.0876 72995.9419 299.4640 65779.8542 73071.5525 299.6170 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 7483.8887 9981.4731 5992.6790 3601.8213 -53.9587 1297.8256 0.0000 37529.7017 7175.9489 73009.3797 297.7983 65833.4307 73079.3557 300.6151 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 7474.2292 10051.1041 5932.3282 3556.9506 -55.8944 1199.3866 0.0000 37555.3249 7254.7229 72968.1520 301.0673 65713.4291 73041.6135 300.2074 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 7509.7961 9957.2273 5929.0941 3611.3822 -57.1450 1135.5699 0.0000 37582.3908 7208.1882 72876.5037 299.1362 65668.3155 72947.6007 298.9629 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 7506.2023 9850.9116 5906.4349 3624.0233 -57.1797 1200.6272 0.0000 37584.3310 7149.8827 72765.2334 296.7165 65615.3507 72839.3697 296.9106 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 7585.3164 9958.0068 5944.4213 3605.7267 -55.3837 1094.2145 0.0000 37579.0049 7097.6670 72808.9739 294.5496 65711.3070 72884.4688 296.8239 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 7543.9481 9905.2373 5976.1898 3593.7057 -55.4864 1150.1819 0.0000 37557.0824 7089.9318 72760.7906 294.2286 65670.8589 72828.8457 296.8364 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 7588.4181 10022.9913 5926.1011 3546.4054 -54.6671 1151.1838 0.0000 37508.0829 7210.5723 72899.0878 299.2351 65688.5154 72968.1108 297.3245 TMD 58000 Domain: 1 1.65261 2.80912 TMD 58000 Domain: 2 1.65261 2.94192 TMD 58000 Domain: 3 1.65261 3.19452 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: 1290.73, 0.0216282/step Wall: 1296.68, 0.0217102/step, 0.868409 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 7423.6398 10060.0840 5924.0778 3583.7479 -56.2829 1281.1929 0.0000 37489.2305 7180.3963 72886.0863 297.9828 65705.6900 72960.7555 298.6336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE domain-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 7539.8946 9961.4808 5949.6734 3593.0059 -55.0537 1233.2885 0.0000 37516.4386 7207.2174 72945.9455 299.0959 65738.7281 73016.3573 298.7349 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 7490.5973 9986.6038 5967.8032 3610.3490 -53.6307 1221.6888 0.0000 37515.7061 7198.4456 72937.5631 298.7319 65739.1175 73009.4792 300.3577 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 7561.4109 9869.9632 5925.2357 3641.0296 -52.8393 1218.2841 0.0000 37521.0072 7250.9425 72935.0340 300.9105 65684.0915 73009.2953 300.5730 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 7498.1925 9878.9861 5956.1163 3575.5939 -56.5914 1200.9806 0.0000 37528.5314 7269.1575 72850.9668 301.6664 65581.8094 72918.8547 300.5539 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 7551.2489 9902.6803 5984.2949 3633.2430 -53.6919 1117.1484 0.0000 37537.5222 7196.0081 72868.4540 298.6307 65672.4459 72946.1600 299.1718 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 7506.9022 9955.6162 5921.9020 3588.3832 -54.8467 1157.8819 0.0000 37521.0196 7173.5250 72770.3834 297.6977 65596.8584 72844.4438 298.7183 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 7495.1916 9992.3149 5960.4840 3555.6406 -57.1184 1194.6972 0.0000 37520.8847 7198.9267 72861.0212 298.7518 65662.0945 72929.7535 298.9654 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 7571.2917 9914.2926 5980.4630 3568.8665 -56.8749 1149.9823 0.0000 37532.4370 7237.8366 72898.2947 300.3666 65660.4582 72976.9805 297.8915 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 7563.6136 9882.5819 5951.0025 3667.8444 -54.5851 1144.3847 0.0000 37548.7495 7214.6058 72918.1975 299.4025 65703.5917 72983.1408 299.2255 TMD 59000 Domain: 1 1.64098 2.84731 TMD 59000 Domain: 2 1.64098 2.93037 TMD 59000 Domain: 3 1.64098 3.20281 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: 1312.31, 0.0215811/step Wall: 1318.35, 0.0216635/step, 0.860523 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 7549.4268 9889.0507 5967.8013 3622.8973 -56.2500 1255.2162 0.0000 37530.9399 7153.4952 72912.5773 296.8664 65759.0821 72983.6167 299.7910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE domain-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 7529.9999 9985.3660 5998.1364 3551.2870 -56.4505 1196.0439 0.0000 37515.1449 7068.5048 72788.0323 293.3394 65719.5276 72861.8060 297.5771 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 7474.3030 9910.5515 5916.0253 3626.7063 -54.5119 1255.2419 0.0000 37544.6705 7154.1066 72827.0931 296.8918 65672.9865 72895.4627 296.8863 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 7467.9880 10047.6846 5957.9598 3556.6349 -54.8228 1212.4894 0.0000 37560.4584 7100.8484 72849.2408 294.6816 65748.3924 72917.8255 297.5702 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 7574.2971 9890.3277 5945.7667 3617.8489 -55.1109 1176.0269 0.0000 37557.0523 7223.7191 72929.9279 299.7807 65706.2088 73005.4981 299.6114 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 7552.3697 9950.3868 5921.3637 3542.8404 -55.5909 1230.3613 0.0000 37500.5028 7274.2578 72916.4915 301.8780 65642.2337 72999.2318 299.0493 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 7560.3932 9911.6935 5948.2771 3660.7006 -56.0892 1182.0216 0.0000 37520.1380 7175.0964 72902.2312 297.7629 65727.1348 72965.6906 299.1575 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 7531.2301 9927.4016 5976.7382 3634.3070 -55.4566 1210.3832 0.0000 37520.1440 7139.2189 72883.9663 296.2740 65744.7475 72955.3642 297.4539 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 7617.7812 9855.5801 5956.0945 3589.6377 -56.2407 1143.9109 0.0000 37543.5999 7129.5215 72779.8851 295.8715 65650.3637 72858.4911 297.1714 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 7580.6201 9961.5251 5949.7883 3544.2690 -55.8526 1183.3321 0.0000 37534.1454 7059.7679 72757.5953 292.9768 65697.8274 72822.3107 296.1082 TMD 60000 Domain: 1 1.62934 2.84899 TMD 60000 Domain: 2 1.62934 2.91852 TMD 60000 Domain: 3 1.62934 3.17937 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: 1333.91, 0.0215999/step Wall: 1340.05, 0.0216979/step, 0.855864 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 7534.9132 9866.4175 5923.8168 3637.7393 -55.5325 1106.5125 0.0000 37551.5568 7066.7853 72632.2090 293.2680 65565.4237 72707.1080 293.5197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE domain-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 7472.2560 9999.4653 5937.3445 3539.8888 -57.3800 1213.3871 0.0000 37535.7769 7067.2108 72707.9494 293.2857 65640.7386 72777.6915 294.0755 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 7591.6118 9894.0723 5938.7491 3592.0046 -56.6294 1123.3801 0.0000 37520.4474 7150.7429 72754.3787 296.7522 65603.6358 72829.1333 296.3700 LDB: ============= START OF LOAD BALANCING ============== 1346.68 LDB: ============== END OF LOAD BALANCING =============== 1346.68 LDB: =============== DONE WITH MIGRATION ================ 1346.68 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 7515.1101 9762.1762 5970.1846 3610.8420 -56.0953 1252.3632 0.0000 37513.3915 7143.0813 72711.0535 296.4343 65567.9723 72781.8642 294.8176 LDB: ============= START OF LOAD BALANCING ============== 1348.86 LDB: ============== END OF LOAD BALANCING =============== 1348.86 LDB: =============== DONE WITH MIGRATION ================ 1348.86 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 7588.3924 9824.0370 5925.0406 3597.6083 -55.3388 1136.0985 0.0000 37521.2268 7112.9792 72650.0439 295.1851 65537.0647 72728.5805 293.9193 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 7575.9193 9858.3082 5970.7216 3551.0156 -55.3444 1165.0400 0.0000 37537.4969 7040.9086 72644.0656 292.1942 65603.1571 72710.3457 294.0839 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 7431.2904 9844.0425 5931.6483 3587.3692 -56.4602 1269.8309 0.0000 37518.9996 7176.6764 72703.3971 297.8285 65526.7207 72779.8711 294.5014 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 7505.6023 9901.5923 5897.3422 3614.0769 -55.2464 1287.4195 0.0000 37512.7099 7150.1640 72813.6607 296.7282 65663.4967 72889.0150 294.5503 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 7568.1532 9951.4374 5918.3323 3609.7480 -53.8991 1210.4968 0.0000 37540.2491 7019.6569 72764.1747 291.3122 65744.5178 72833.9946 295.6414 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 7557.9813 9989.6219 5918.9928 3662.3036 -54.5788 1222.8615 0.0000 37514.7961 7109.6389 72921.6173 295.0464 65811.9784 72992.7709 296.3180 TMD 61000 Domain: 1 1.6177 2.83271 TMD 61000 Domain: 2 1.6177 2.90614 TMD 61000 Domain: 3 1.6177 3.18537 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: 1355.51, 0.0216011/step Wall: 1361.75, 0.0217016/step, 0.849981 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 7491.5078 10014.2737 5957.5277 3587.3575 -53.4181 1227.5419 0.0000 37530.0968 7162.1226 72917.0101 297.2245 65754.8874 72982.6191 298.0289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE domain-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 7536.6102 9958.2805 5991.3165 3593.5397 -54.3717 1153.9784 0.0000 37523.4915 7260.5177 72963.3627 301.3078 65702.8450 73045.6322 298.8952 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 7536.0428 9938.8889 5942.0870 3618.0471 -53.2637 1194.5492 0.0000 37532.7140 7245.2369 72954.3020 300.6737 65709.0651 73029.9205 300.2757 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 7570.5015 9915.5158 5904.3894 3598.8422 -54.6680 1231.0669 0.0000 37536.2223 7215.3824 72917.2526 299.4347 65701.8702 72992.8350 299.4765 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 7502.8863 9922.0125 5950.2348 3610.8974 -56.5973 1193.8214 0.0000 37558.4049 7264.1158 72945.7757 301.4571 65681.6599 73023.4732 299.5285 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 7693.1837 9946.2361 5946.8743 3573.5807 -54.4062 1156.7187 0.0000 37572.4888 7058.7618 72893.4379 292.9351 65834.6761 72960.7008 298.5911 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 7512.4650 9870.5658 5916.0445 3648.1605 -54.9471 1259.1028 0.0000 37549.5848 7288.2101 72989.1863 302.4570 65700.9763 73067.6558 299.2828 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 7511.7139 9838.7784 5953.6020 3670.6040 -53.8302 1234.8986 0.0000 37577.7739 7168.3405 72901.8812 297.4825 65733.5407 72970.6113 299.9306 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 7536.9356 9946.6846 5912.3039 3569.5127 -52.7711 1216.4738 0.0000 37560.9700 7208.2165 72898.3259 299.1374 65690.1094 72970.4676 299.1634 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 7629.0550 9848.4005 5944.3893 3623.1242 -53.1127 1236.1113 0.0000 37551.4175 7172.1462 72951.5313 297.6405 65779.3851 73020.2551 298.7964 TMD 62000 Domain: 1 1.60606 2.83396 TMD 62000 Domain: 2 1.60606 2.90662 TMD 62000 Domain: 3 1.60606 3.17638 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: 1377.08, 0.0215653/step Wall: 1383.4, 0.0216506/step, 0.841966 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 7498.4311 9911.5961 5997.7422 3670.4799 -54.2167 1172.5153 0.0000 37563.1938 7188.5022 72948.2440 298.3192 65759.7418 73019.4357 298.4798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE domain-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 7537.3399 9997.2207 5920.6857 3567.1685 -53.6428 1235.1675 0.0000 37543.1948 7209.3384 72956.4726 299.1839 65747.1343 73032.1080 298.6151 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 7516.8310 9851.5835 5950.3592 3643.1897 -54.3403 1203.8849 0.0000 37574.6276 7239.0696 72925.2052 300.4177 65686.1355 72998.9656 299.1041 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 7462.0783 9916.0394 5912.7702 3675.6882 -54.6125 1137.4458 0.0000 37583.4353 7111.3096 72744.1541 295.1158 65632.8445 72820.1927 297.6935 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 7421.2131 9921.4399 5968.6555 3596.0898 -54.4051 1239.3424 0.0000 37567.3812 7128.9537 72788.6705 295.8480 65659.7169 72856.3832 295.2785 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 7562.5392 9836.3223 5892.5331 3656.8812 -56.9325 1223.9252 0.0000 37550.9359 7201.8970 72868.1012 298.8751 65666.2043 72944.2225 296.2965 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 7575.4690 10071.2277 5990.9512 3590.8036 -55.2985 1103.2631 0.0000 37546.0358 7138.0175 72960.4694 296.2241 65822.4519 73033.6914 298.6805 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 7490.1068 9870.3133 5968.4587 3666.9025 -54.7565 1250.3642 0.0000 37534.4885 7206.1406 72932.0181 299.0512 65725.8775 73004.3227 299.9390 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 7609.3470 9910.0993 5971.9015 3628.1818 -55.9385 1110.0948 0.0000 37544.3001 7187.8723 72905.8583 298.2931 65717.9860 72983.3344 299.8460 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 7531.0837 9944.7192 5944.8233 3577.4282 -56.3672 1205.8698 0.0000 37560.3507 7195.1503 72903.0580 298.5951 65707.9077 72974.0923 298.5549 TMD 63000 Domain: 1 1.59442 2.84425 TMD 63000 Domain: 2 1.59442 2.9587 TMD 63000 Domain: 3 1.59442 3.17919 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: 1398.66, 0.0215783/step Wall: 1405.07, 0.0216678/step, 0.836618 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 7543.3571 9879.9709 5993.3044 3609.8237 -55.8064 1215.2729 0.0000 37578.2434 7161.6660 72925.8319 297.2055 65764.1659 72991.5254 299.1186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE domain-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 7578.8413 9983.8510 5929.3062 3564.9320 -54.6844 1155.8319 0.0000 37565.1305 7225.0402 72948.2486 299.8355 65723.2084 73021.8863 299.3216 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 7557.9528 9860.7187 5993.4081 3616.3660 -53.7828 1248.7117 0.0000 37550.6970 7224.7135 72998.7850 299.8220 65774.0715 73078.8340 299.9127 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 7585.4599 9916.3968 5952.2828 3596.4801 -54.0760 1125.2003 0.0000 37561.1634 7256.6681 72939.5754 301.1481 65682.9073 73013.9764 299.8161 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 7539.1633 9917.2316 5911.6470 3623.6723 -54.1220 1274.4811 0.0000 37559.3973 7137.6653 72909.1360 296.2095 65771.4708 72983.6372 298.7326 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 7557.3234 9889.4830 5949.5928 3592.3914 -55.3494 1171.4686 0.0000 37542.8606 7290.9081 72938.6784 302.5690 65647.7703 73016.8006 298.4860 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 7502.5050 10064.8362 5948.5827 3578.5042 -54.4788 1184.5092 0.0000 37526.6836 7176.8134 72927.9556 297.8341 65751.1421 73001.2517 299.1374 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 7538.0526 10035.9978 5923.3573 3515.2301 -55.1681 1231.6609 0.0000 37537.9873 7158.2164 72885.3345 297.0624 65727.1180 72961.4220 298.4704 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 7536.6329 9861.1222 5903.7839 3616.4840 -54.9067 1236.5616 0.0000 37541.6678 7136.4486 72777.7942 296.1590 65641.3457 72853.4544 297.5868 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 7494.2000 9858.1528 5940.9177 3620.6523 -55.1331 1281.6142 0.0000 37541.6756 7155.1464 72837.2258 296.9350 65682.0794 72909.8955 296.9370 TMD 64000 Domain: 1 1.58278 2.84297 TMD 64000 Domain: 2 1.58278 2.9447 TMD 64000 Domain: 3 1.58278 3.1917 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: 1420.24, 0.0215881/step Wall: 1426.76, 0.021697/step, 0.831719 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 7529.4854 9891.1861 5928.2764 3604.1773 -54.9796 1216.6059 0.0000 37554.9922 7217.7258 72887.4695 299.5320 65669.7436 72960.6547 297.3055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE domain-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 7580.1710 10006.5194 5918.2526 3642.7286 -55.2008 1118.8549 0.0000 37559.7609 7149.0260 72920.1124 296.6810 65771.0864 72988.0883 299.1647 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 7532.5635 10043.8152 6000.7571 3658.0659 -54.9536 1254.9141 0.0000 37515.2572 7012.4542 72962.8735 291.0133 65950.4193 73031.9839 299.3316 LDB: ============= START OF LOAD BALANCING ============== 1433.38 LDB: ============== END OF LOAD BALANCING =============== 1433.38 LDB: =============== DONE WITH MIGRATION ================ 1433.38 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 7552.9190 10013.8075 5930.0865 3562.6620 -57.0434 1141.7683 0.0000 37529.8773 7171.4296 72845.5068 297.6107 65674.0772 72914.4775 297.8940 LDB: ============= START OF LOAD BALANCING ============== 1435.56 LDB: ============== END OF LOAD BALANCING =============== 1435.56 LDB: =============== DONE WITH MIGRATION ================ 1435.56 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 7496.8703 9933.0486 5974.1649 3600.3367 -54.8967 1261.2029 0.0000 37527.3692 7089.4649 72827.5608 294.2092 65738.0959 72900.6145 297.1611 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 7573.7927 9985.6943 5946.0930 3568.3372 -56.1011 1175.9672 0.0000 37531.0406 7095.8360 72820.6599 294.4736 65724.8238 72888.7607 297.0451 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 7514.9387 9841.9806 5885.9183 3689.0637 -55.4735 1305.3522 0.0000 37510.2211 7145.3668 72837.3678 296.5291 65692.0010 72901.6692 296.3370 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 7568.3067 10041.4477 5931.2840 3574.1942 -56.8335 1178.1108 0.0000 37544.0949 7179.1977 72959.8026 297.9331 65780.6049 73034.1184 298.6259 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 7423.7851 9962.2140 5957.4713 3549.1606 -55.5367 1313.3798 0.0000 37538.0915 7249.0557 72937.6212 300.8322 65688.5655 73007.7711 300.0766 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 7574.3171 9930.3628 5908.0716 3622.8266 -56.7852 1113.8447 0.0000 37542.1433 7329.0139 72963.7947 304.1504 65634.7808 73050.5834 298.7842 TMD 65000 Domain: 1 1.57115 2.81902 TMD 65000 Domain: 2 1.57115 2.91978 TMD 65000 Domain: 3 1.57115 3.16436 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: 1441.89, 0.0216442/step Wall: 1448.49, 0.0217295/step, 0.826926 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 7501.6658 10021.5141 6000.7216 3507.4938 -56.1986 1255.1416 0.0000 37540.3626 7205.4826 72976.1835 299.0239 65770.7009 73046.8323 299.8436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE domain-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 7490.7482 9965.5983 5922.8446 3613.3151 -56.3811 1238.0744 0.0000 37532.3714 7188.7904 72895.3613 298.3312 65706.5709 72968.5979 299.2853 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 7563.0175 9976.5312 5936.0871 3565.4626 -55.9026 1252.9437 0.0000 37536.3519 7087.9419 72862.4333 294.1460 65774.4915 72931.3332 296.9947 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 7581.6586 10031.2948 5921.4893 3559.9930 -56.2443 1234.6204 0.0000 37530.3010 7141.9654 72945.0782 296.3880 65803.1127 73013.8203 298.2116 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 7567.8322 9904.2610 5963.9851 3634.1708 -56.8642 1245.1562 0.0000 37535.7229 7119.5160 72913.7800 295.4563 65794.2640 72981.2014 298.4812 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 7559.8333 9905.5304 5959.8662 3599.7608 -57.2956 1193.5413 0.0000 37551.7887 7197.3527 72910.3780 298.6865 65713.0252 72981.6232 298.6897 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 7501.4448 10026.7205 6012.1811 3527.6736 -57.0708 1169.7712 0.0000 37567.5925 7075.1648 72823.4777 293.6158 65748.3129 72893.1226 298.6111 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 7465.5275 9866.8136 5966.1706 3625.3773 -57.1556 1207.5559 0.0000 37558.6817 7082.1718 72715.1428 293.9066 65632.9711 72786.9076 295.6101 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 7441.6885 9939.8927 6010.9381 3552.2349 -56.1456 1149.1148 0.0000 37553.2778 7116.5829 72707.5839 295.3346 65591.0011 72784.8335 294.4564 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 7582.4806 9892.5613 5908.0405 3625.3338 -56.8207 1185.6201 0.0000 37528.2697 7112.1154 72777.6006 295.1492 65665.4852 72842.1134 296.1426 TMD 66000 Domain: 1 1.55951 2.82446 TMD 66000 Domain: 2 1.55951 2.90916 TMD 66000 Domain: 3 1.55951 3.16112 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: 1463.53, 0.0216359/step Wall: 1470.21, 0.021722/step, 0.820609 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 7477.4701 9898.6482 5899.3026 3623.0236 -57.2790 1228.6173 0.0000 37545.7572 7164.2110 72779.7509 297.3111 65615.5399 72860.8322 294.9384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE domain-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 7592.3590 9879.6772 5905.1714 3651.4658 -56.5018 1195.2884 0.0000 37543.9425 7126.2586 72837.6611 295.7361 65711.4025 72911.9535 296.6326 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 7517.8384 9962.7148 5916.4956 3637.2049 -59.0541 1244.6832 0.0000 37568.7788 7211.9965 73000.6581 299.2942 65788.6616 73068.0092 298.1344 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 7571.6250 9837.5768 5943.6594 3610.1229 -57.4038 1251.3631 0.0000 37560.5407 7213.5276 72931.0118 299.3578 65717.4842 73003.5174 300.3761 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 7538.4151 9888.0106 5861.3039 3703.0030 -57.3155 1186.3598 0.0000 37558.7495 7263.1933 72941.7196 301.4189 65678.5263 73016.4509 298.8868 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 7471.3508 9955.9300 5908.6318 3574.3657 -56.6340 1300.3182 0.0000 37548.8702 7194.8213 72897.6541 298.5815 65702.8328 72965.4586 299.0750 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 7470.4582 9978.2359 5940.5191 3600.2957 -57.0431 1192.8222 0.0000 37556.3409 7290.6696 72972.2986 302.5591 65681.6290 73043.5357 299.8136 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 7590.0322 9894.6133 5894.2719 3625.9487 -56.2656 1212.3852 0.0000 37547.8844 7276.3243 72985.1944 301.9638 65708.8701 73060.7684 300.3868 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 7446.9712 9964.1473 5997.0848 3629.7120 -56.0706 1302.2555 0.0000 37546.6407 7127.4001 72958.1411 295.7835 65830.7409 73030.2071 299.5254 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 7442.0506 10173.8793 5974.8191 3511.3567 -55.7612 1211.1040 0.0000 37550.2467 7181.2563 72988.9514 298.0185 65807.6951 73057.5715 299.1497 TMD 67000 Domain: 1 1.54787 2.81677 TMD 67000 Domain: 2 1.54787 2.88115 TMD 67000 Domain: 3 1.54787 3.15969 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: 1485.12, 0.0215971/step Wall: 1491.9, 0.0216896/step, 0.81336 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 7475.7461 9941.9829 5988.7521 3589.4618 -56.9852 1288.0223 0.0000 37550.6011 7258.4348 73036.0160 301.2214 65777.5812 73106.4488 300.1063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE domain-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 7476.2834 9917.6497 6008.2123 3607.8709 -55.7375 1239.4505 0.0000 37567.1424 7239.4256 73000.2972 300.4325 65760.8716 73076.2860 300.5173 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 7492.1166 9933.1299 5973.6115 3561.2480 -54.7482 1292.6107 0.0000 37567.2783 7362.4829 73127.7297 305.5393 65765.2468 73201.8150 301.3000 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 7625.7311 9940.3818 5942.6113 3616.5246 -56.2783 1200.5803 0.0000 37566.6336 7274.6060 73110.7904 301.8925 65836.1844 73187.8254 302.0087 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 7468.0281 10038.9191 5940.5716 3606.1598 -57.0071 1206.5248 0.0000 37564.9352 7241.5941 73009.7256 300.5225 65768.1315 73082.3133 300.9338 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 7558.6188 9850.4847 5927.5184 3722.1286 -57.0419 1186.0742 0.0000 37583.4604 7195.1969 72966.4402 298.5970 65771.2433 73038.8328 300.1359 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 7489.3008 9908.4446 5965.6479 3618.8360 -57.0227 1260.0269 0.0000 37594.6497 7166.8078 72946.6908 297.4189 65779.8831 73019.3781 300.2273 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 7625.1672 9764.1456 5958.9885 3569.6088 -58.1959 1223.5651 0.0000 37590.9414 7148.7162 72822.9368 296.6681 65674.2206 72897.1726 296.8707 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 7613.0354 9898.8077 5945.3063 3605.8439 -57.1424 1194.1007 0.0000 37583.5224 7127.2918 72910.7657 295.7790 65783.4739 72974.0402 297.4328 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 7507.1324 10075.8619 5937.0005 3489.7469 -55.4193 1139.3603 0.0000 37584.0991 7165.1396 72842.9214 297.3497 65677.7818 72925.0113 298.6748 TMD 68000 Domain: 1 1.53623 2.82001 TMD 68000 Domain: 2 1.53623 2.93814 TMD 68000 Domain: 3 1.53623 3.14961 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: 1506.76, 0.021642/step Wall: 1513.64, 0.021737/step, 0.809099 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 7492.0118 9899.9800 5933.0035 3601.8562 -54.6863 1271.7270 0.0000 37550.4420 7174.8491 72869.1832 297.7526 65694.3341 72942.5277 296.7373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE domain-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 7503.4953 9925.5386 5967.3420 3577.2075 -56.0392 1220.2950 0.0000 37562.7267 7164.4420 72865.0078 297.3207 65700.5659 72938.2349 297.5020 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 7574.6911 9890.4714 5931.9393 3581.7211 -55.0535 1214.6348 0.0000 37550.6735 7214.6402 72903.7179 299.4039 65689.0777 72982.2027 297.7772 LDB: ============= START OF LOAD BALANCING ============== 1520.27 LDB: ============== END OF LOAD BALANCING =============== 1520.27 LDB: =============== DONE WITH MIGRATION ================ 1520.27 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 7631.0337 9974.2923 6003.6086 3599.8248 -54.6179 1188.6063 0.0000 37556.6887 7045.4596 72944.8960 292.3830 65899.4364 73014.8866 298.8213 LDB: ============= START OF LOAD BALANCING ============== 1522.45 LDB: ============== END OF LOAD BALANCING =============== 1522.45 LDB: =============== DONE WITH MIGRATION ================ 1522.45 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 7521.5551 9891.0881 5898.3795 3639.3138 -55.5799 1193.5028 0.0000 37563.7504 7186.5108 72838.5207 298.2366 65652.0099 72913.3716 298.1435 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 7549.0683 9961.7813 5953.1388 3556.8444 -56.4171 1197.9109 0.0000 37568.8544 7175.3647 72906.5456 297.7740 65731.1809 72980.5874 298.3750 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 7579.1684 9863.2663 5959.7094 3637.8073 -53.8626 1204.0363 0.0000 37567.6703 7212.3028 72970.0980 299.3069 65757.7952 73043.2381 297.7814 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 7388.5956 9957.3102 5988.9737 3622.4925 -55.2450 1296.9816 0.0000 37552.7285 7220.0287 72971.8658 299.6276 65751.8372 73046.3724 298.9620 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 7465.9951 9984.9534 5994.5165 3519.1762 -53.7191 1218.3616 0.0000 37545.8485 7271.0123 72946.1445 301.7433 65675.1322 73017.5511 300.1479 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 7535.8994 10018.3741 5923.6436 3560.5948 -54.8047 1143.6076 0.0000 37543.8824 7256.0300 72927.2273 301.1216 65671.1973 73001.5479 300.2486 TMD 69000 Domain: 1 1.52459 2.85496 TMD 69000 Domain: 2 1.52459 2.93394 TMD 69000 Domain: 3 1.52459 3.15432 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: 1528.42, 0.0216606/step Wall: 1535.38, 0.0217424/step, 0.803261 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 7586.2461 9947.3656 5928.3113 3584.6577 -54.9402 1225.9365 0.0000 37508.0354 7121.0860 72846.6984 295.5215 65725.6123 72915.3149 300.1364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE domain-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 7509.5036 9821.3863 5909.6900 3606.0618 -53.8988 1361.9235 0.0000 37511.0861 7163.5705 72829.3230 297.2846 65665.7525 72902.2926 298.0451 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 7590.4359 9860.8342 5935.4551 3650.0741 -52.5700 1160.6434 0.0000 37537.2213 7144.2422 72826.3362 296.4825 65682.0941 72901.9674 296.8214 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 7580.9580 9790.1843 5949.6174 3599.6543 -53.0686 1202.1584 0.0000 37556.6935 7125.6887 72751.8860 295.7125 65626.1973 72821.2281 296.7513 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 7460.6942 9915.5121 5935.8977 3592.5219 -51.7632 1231.7237 0.0000 37547.5328 7190.8670 72822.9863 298.4174 65632.1193 72892.8126 296.0562 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 7398.7824 9953.7207 5933.6046 3608.0787 -53.6928 1296.0191 0.0000 37543.8365 7235.4892 72915.8384 300.2692 65680.3492 72987.1559 299.1219 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 7443.6848 9872.1453 5976.5099 3667.6668 -54.0692 1241.6629 0.0000 37536.9116 7212.4556 72896.9676 299.3133 65684.5120 72970.3880 298.3849 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 7537.4413 9918.0960 5924.1619 3563.8627 -52.3294 1305.8043 0.0000 37526.3078 7271.1118 72994.4564 301.7475 65723.3446 73066.8813 300.1768 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 7495.1276 9764.5970 5929.3274 3746.4798 -52.6237 1400.0657 0.0000 37505.7232 7179.9408 72968.6378 297.9639 65788.6970 73030.4939 300.0338 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 7552.2715 10029.5092 6003.1907 3495.8760 -53.2313 1167.1917 0.0000 37558.6636 7176.6118 72930.0833 297.8258 65753.4715 73001.8084 299.8944 TMD 70000 Domain: 1 1.51296 2.82979 TMD 70000 Domain: 2 1.51296 2.90537 TMD 70000 Domain: 3 1.51296 3.16245 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: 1550.06, 0.0216374/step Wall: 1557.72, 0.0223366/step, 0.819009 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 7414.6196 9883.8964 5983.7263 3693.1831 -52.6729 1310.7803 0.0000 37524.9695 7214.3206 72972.8229 299.3907 65758.5023 73044.0534 299.3149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE domain-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 7546.5170 10028.3620 5950.7311 3556.8269 -52.4436 1222.2321 0.0000 37523.0875 7227.4459 73002.7589 299.9354 65775.3131 73073.8238 301.0211 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 7459.4393 9943.8176 6015.2152 3613.0751 -53.5114 1234.2953 0.0000 37540.6377 7268.9462 73021.9150 301.6576 65752.9688 73096.6524 300.8878 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 7504.6108 9941.1800 5993.7360 3616.8036 -53.6866 1173.9887 0.0000 37551.3492 7270.5050 72998.4868 301.7223 65727.9818 73075.5440 300.4552 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 7513.3117 9936.6099 5918.5395 3606.2800 -54.2331 1264.7821 0.0000 37542.8420 7149.8839 72878.0162 296.7166 65728.1323 72958.2358 299.2931 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 7546.2507 9935.4473 5948.3282 3576.4529 -51.3700 1183.0302 0.0000 37551.2121 7253.6758 72943.0272 301.0239 65689.3513 73015.5871 299.4682 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 7529.5334 9877.1383 5950.1008 3666.3723 -50.9085 1235.4332 0.0000 37558.0690 7192.6350 72958.3734 298.4907 65765.7384 73031.4644 299.7716 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 7562.2040 9943.0941 5989.2184 3633.7287 -50.8307 1196.0269 0.0000 37527.0268 7167.5118 72967.9801 297.4481 65800.4683 73038.6936 299.7499 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 7585.5481 10052.4288 5929.0714 3544.0215 -52.3539 1154.8690 0.0000 37556.2489 7229.9522 72999.7861 300.0394 65769.8339 73074.5442 300.3291 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 7578.1212 9879.2549 5992.6735 3616.4095 -54.2043 1232.5001 0.0000 37555.5508 7164.4738 72964.7796 297.3221 65800.3058 73040.1196 300.2385 TMD 71000 Domain: 1 1.50132 2.79681 TMD 71000 Domain: 2 1.50132 2.90898 TMD 71000 Domain: 3 1.50132 3.14464 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: 1571.65, 0.0215916/step Wall: 1579.41, 0.0216925/step, 0.789368 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 7463.2366 9960.5249 5958.5777 3589.0570 -55.4605 1280.6406 0.0000 37530.6554 7153.9469 72881.1787 296.8852 65727.2318 72952.6128 298.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE domain-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 7403.5134 9903.9184 6024.6491 3623.3052 -56.0717 1320.7708 0.0000 37498.7786 7144.3769 72863.2405 296.4880 65718.8636 72930.7409 297.4892 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 7482.5804 9969.8184 5993.6221 3586.1235 -55.8561 1238.9133 0.0000 37510.9091 7119.5795 72845.6903 295.4590 65726.1108 72919.8749 297.6172 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 7477.7533 9947.4368 5932.7007 3574.3712 -53.8916 1218.7478 0.0000 37508.7510 7189.3074 72795.1767 298.3526 65605.8693 72869.1020 296.4893 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 7470.0124 9916.6066 5949.5286 3594.5866 -54.5821 1192.4417 0.0000 37514.0561 7239.6379 72822.2877 300.4413 65582.6498 72901.8665 296.6611 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 7488.8986 9929.5242 5988.3063 3517.9883 -53.6354 1193.4989 0.0000 37542.5346 7278.8392 72885.9547 302.0682 65607.1154 72956.4195 298.3870 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 7480.8589 9856.4718 6017.6702 3659.8766 -53.6397 1118.0168 0.0000 37553.4090 7139.4551 72772.1187 296.2838 65632.6635 72847.4256 297.9352 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 7492.4395 9943.2969 5952.1521 3600.1967 -54.1622 1231.3016 0.0000 37537.4932 7206.2552 72908.9730 299.0560 65702.7177 72974.7865 297.4932 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 7599.5597 9919.9702 5963.5797 3574.1435 -54.5088 1224.3663 0.0000 37550.6378 7254.4980 73032.2465 301.0580 65777.7485 73105.9835 300.6297 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 7457.8283 9895.5586 5995.6818 3631.3702 -53.1285 1316.9088 0.0000 37568.6838 7192.5884 73005.4912 298.4888 65812.9029 73080.2549 300.4508 TMD 72000 Domain: 1 1.48968 2.7883 TMD 72000 Domain: 2 1.48968 2.89178 TMD 72000 Domain: 3 1.48968 3.16051 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: 1593.27, 0.0216204/step Wall: 1601.11, 0.0217006/step, 0.783634 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 7379.1051 10056.8403 5981.1177 3588.0512 -52.9658 1258.6330 0.0000 37550.6996 7212.5347 72974.0158 299.3166 65761.4811 73042.6116 299.7224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE domain-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 7598.3818 9903.0869 5977.5733 3587.5043 -52.2764 1164.2988 0.0000 37537.0265 7198.8244 72914.4196 298.7476 65715.5952 72985.5255 299.3499 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 7497.4470 9981.2717 5956.9835 3539.0010 -53.3655 1184.3204 0.0000 37529.0040 7182.0082 72816.6704 298.0497 65634.6622 72890.5035 298.7712 LDB: ============= START OF LOAD BALANCING ============== 1607.73 LDB: ============== END OF LOAD BALANCING =============== 1607.73 LDB: =============== DONE WITH MIGRATION ================ 1607.73 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 7525.7154 9910.0922 6002.1001 3592.3209 -52.9079 1217.2143 0.0000 37511.1271 7169.3375 72874.9995 297.5239 65705.6620 72949.0011 297.2030 LDB: ============= START OF LOAD BALANCING ============== 1609.92 LDB: ============== END OF LOAD BALANCING =============== 1609.92 LDB: =============== DONE WITH MIGRATION ================ 1609.92 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 7507.2875 9902.8554 5969.4727 3712.4532 -54.0988 1143.7911 0.0000 37505.7859 7201.4574 72889.0043 298.8569 65687.5469 72962.2803 298.0704 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 7524.2781 10014.9723 5959.0287 3620.6731 -55.5758 1217.0097 0.0000 37518.3494 7128.4986 72927.2342 295.8291 65798.7357 72999.1180 298.6321 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 7482.1111 10069.4397 5956.9269 3676.8558 -54.8202 1181.0055 0.0000 37503.2828 7057.8870 72872.6886 292.8988 65814.8016 72944.9092 299.2553 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 7573.3780 9889.2792 5985.4669 3598.7182 -55.8815 1193.0932 0.0000 37532.1249 7060.3554 72776.5344 293.0012 65716.1790 72850.7892 298.1747 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 7453.1882 9910.8659 5936.2950 3665.4274 -56.0136 1251.7404 0.0000 37531.1479 7110.4316 72803.0828 295.0793 65692.6512 72868.0130 297.5826 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 7532.3274 10020.5494 5995.2956 3579.5962 -56.7270 1100.6744 0.0000 37532.7075 7252.7364 72957.1599 300.9849 65704.4235 73034.0103 298.1058 TMD 73000 Domain: 1 1.47804 2.76826 TMD 73000 Domain: 2 1.47804 2.88714 TMD 73000 Domain: 3 1.47804 3.17157 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: 1614.9, 0.0216248/step Wall: 1622.82, 0.0217072/step, 0.77784 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 7488.6530 9895.1459 5975.1998 3619.9138 -55.8972 1303.0314 0.0000 37509.2398 7204.9582 72940.2448 299.0021 65735.2866 73006.9486 300.0371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE domain-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 7593.6505 9962.1072 5890.2360 3577.8114 -54.6854 1239.1729 0.0000 37517.0101 7295.0575 73020.3601 302.7412 65725.3026 73088.6115 299.9907 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 7497.3377 10094.3637 5928.9966 3499.7904 -54.3959 1122.4447 0.0000 37530.9052 7387.4649 73006.9073 306.5761 65619.4424 73088.7502 300.1313 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 7510.5499 10015.6198 6013.9579 3502.3695 -53.0789 1273.2168 0.0000 37553.8501 7179.9512 72996.4364 297.9644 65816.4852 73060.4147 299.9851 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 7491.5547 9951.9513 6002.1362 3634.5490 -53.7079 1247.7059 0.0000 37554.9602 7200.9596 73030.1090 298.8362 65829.1494 73100.6173 301.6024 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 7366.7740 10033.1383 5945.9230 3603.3647 -52.9811 1166.9973 0.0000 37585.8376 7363.8141 73012.8679 305.5946 65649.0538 73092.1522 301.8844 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 7516.8405 9921.4869 5999.7732 3540.4751 -53.8016 1178.5397 0.0000 37585.2958 7304.9023 72993.5119 303.1498 65688.6095 73068.1498 301.5221 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 7538.5641 9975.8864 5988.5781 3591.4502 -53.5180 1166.3684 0.0000 37571.2066 7332.3617 73110.8973 304.2893 65778.5357 73186.4019 302.5569 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 7455.4041 9894.6826 5994.7233 3646.4991 -52.9992 1224.4575 0.0000 37551.3900 7250.4846 72964.6420 300.8915 65714.1574 73039.1705 302.8852 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 7533.5628 9978.9809 5951.0134 3615.3356 -51.2233 1201.1599 0.0000 37556.0370 7194.5260 72979.3922 298.5692 65784.8662 73049.1678 300.9689 TMD 74000 Domain: 1 1.4664 2.78987 TMD 74000 Domain: 2 1.4664 2.90444 TMD 74000 Domain: 3 1.4664 3.12948 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: 1636.49, 0.0215947/step Wall: 1644.53, 0.021705/step, 0.771735 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 7506.3155 9863.8072 5981.5176 3622.7900 -52.1660 1291.9379 0.0000 37555.2399 7223.8216 72993.2638 299.7850 65769.4422 73072.8531 299.3563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE domain-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 7450.7502 9981.1373 6026.0074 3585.8668 -52.3407 1273.1273 0.0000 37536.8318 7226.2820 73027.6621 299.8871 65801.3801 73098.2302 300.1415 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 7550.6331 9827.0876 5992.2114 3667.5774 -53.1672 1186.2854 0.0000 37573.5756 7261.2853 73005.4886 301.3397 65744.2033 73088.5126 300.6682 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 7424.5305 10061.5016 5930.1304 3577.4608 -52.2789 1221.0457 0.0000 37566.5381 7235.6638 72964.5921 300.2764 65728.9282 73037.9828 300.8073 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 7521.8613 9963.1265 5982.5136 3569.4461 -51.4559 1265.9800 0.0000 37587.5611 7176.6531 73015.6858 297.8275 65839.0327 73082.3296 300.7264 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 7522.1496 10002.7659 5934.1637 3637.2704 -51.9161 1208.6490 0.0000 37569.0728 7156.5407 72978.6960 296.9928 65822.1553 73042.7018 300.8514 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 7373.0638 9988.8928 6013.2634 3670.9370 -52.8434 1179.4765 0.0000 37567.0086 7193.2541 72933.0527 298.5164 65739.7986 73009.4406 299.4156 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 7526.4166 9853.6877 5950.7739 3608.3208 -51.6551 1249.4076 0.0000 37533.6575 7206.4448 72877.0538 299.0638 65670.6090 72947.7502 299.2648 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 7462.1700 10025.6987 6026.2349 3501.3799 -51.0239 1219.7007 0.0000 37521.6057 7169.7324 72875.4984 297.5403 65705.7660 72946.5506 298.7091 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 7421.0873 10082.2756 5942.3231 3552.9024 -52.5151 1345.6148 0.0000 37511.0506 7144.4836 72947.2222 296.4925 65802.7386 73015.2085 298.2846 TMD 75000 Domain: 1 1.45477 2.76682 TMD 75000 Domain: 2 1.45477 2.89121 TMD 75000 Domain: 3 1.45477 3.12095 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: 1658.15, 0.0216518/step Wall: 1666.26, 0.0217358/step, 0.766789 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 7469.3236 10000.2931 5932.0247 3618.9099 -51.7374 1267.8127 0.0000 37524.0823 7146.0258 72906.7346 296.5565 65760.7088 72974.9983 298.8527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE domain-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 7471.6609 10019.1192 5958.3972 3559.6549 -55.2487 1140.6097 0.0000 37562.8811 7201.6633 72858.7376 298.8654 65657.0743 72942.0597 298.5285 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 7436.5575 9911.2509 5931.1093 3571.9857 -54.8891 1281.1844 0.0000 37568.0388 7148.3246 72793.5622 296.6519 65645.2376 72865.1972 297.0128 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 7470.6394 9906.0299 6007.7731 3659.3674 -55.1048 1180.2550 0.0000 37573.8958 7154.9744 72897.8303 296.9278 65742.8559 72969.0977 297.4347 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 7572.3625 9978.9419 5985.9690 3629.7435 -53.9426 1107.3452 0.0000 37568.3704 7186.7090 72975.4989 298.2448 65788.7899 73052.3513 298.5672 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 7409.7484 10034.7325 6002.0124 3547.8365 -51.9063 1272.7315 0.0000 37562.0585 7216.2338 72993.4475 299.4701 65777.2137 73064.0438 299.0789 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 7470.0541 9903.4057 5963.2255 3674.0530 -51.5306 1197.6353 0.0000 37562.0946 7206.4524 72925.3900 299.0641 65718.9377 72994.3621 300.3427 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 7447.4768 9985.5394 5964.1649 3573.7016 -52.2959 1166.6589 0.0000 37564.2908 7230.3459 72879.8824 300.0557 65649.5364 72954.2244 298.3476 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 7369.9696 9945.5273 5976.6011 3609.2551 -52.7224 1271.1378 0.0000 37549.8072 7204.4768 72874.0526 298.9822 65669.5758 72945.4220 298.8225 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 7429.1152 9938.0067 6035.3614 3621.5338 -52.5742 1212.0848 0.0000 37525.0921 7165.1732 72873.7931 297.3511 65708.6199 72946.3930 298.5447 TMD 76000 Domain: 1 1.44313 2.77425 TMD 76000 Domain: 2 1.44313 2.91152 TMD 76000 Domain: 3 1.44313 3.11995 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: 1679.81, 0.0216676/step Wall: 1688.01, 0.0217485/step, 0.761198 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 7388.1010 10015.1552 5974.3850 3568.6423 -53.8831 1224.1226 0.0000 37544.6341 7221.8043 72882.9614 299.7012 65661.1571 72955.6798 298.9779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE domain-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 7550.4427 9795.5933 5939.6459 3693.7846 -52.7741 1235.2781 0.0000 37530.1941 7187.2763 72879.4409 298.2683 65692.1646 72951.5587 299.1139 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 7426.3279 9990.8954 5926.7125 3642.7161 -52.9591 1163.4929 0.0000 37549.5704 7108.3014 72755.0575 294.9909 65646.7561 72829.9977 297.9754 LDB: ============= START OF LOAD BALANCING ============== 1694.65 LDB: ============== END OF LOAD BALANCING =============== 1694.65 LDB: =============== DONE WITH MIGRATION ================ 1694.65 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 7495.1120 9946.3063 5928.2688 3557.8318 -51.3134 1217.8948 0.0000 37557.0329 7223.4235 72874.5568 299.7684 65651.1333 72946.7716 296.2472 LDB: ============= START OF LOAD BALANCING ============== 1696.83 LDB: ============== END OF LOAD BALANCING =============== 1696.83 LDB: =============== DONE WITH MIGRATION ================ 1696.83 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 7430.8433 9899.9887 5873.9596 3635.7744 -51.4411 1286.7638 0.0000 37577.3754 7239.9758 72893.2398 300.4553 65653.2640 72962.3860 298.4519 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 7528.1710 9878.5270 5969.9904 3584.0147 -50.6351 1311.7428 0.0000 37554.5760 7120.0185 72896.4053 295.4772 65776.3868 72964.6062 297.9295 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 7554.7263 9868.3717 5923.1139 3619.5304 -51.4153 1166.9444 0.0000 37566.3530 7192.9929 72840.6173 298.5056 65647.6244 72911.9237 298.2356 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 7536.0760 9891.5270 5963.8326 3637.5986 -50.9707 1147.0664 0.0000 37561.7291 7199.6244 72886.4833 298.7808 65686.8589 72959.2392 300.1522 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 7439.1516 9949.6171 5990.5221 3612.1708 -49.5771 1195.8944 0.0000 37553.6418 7144.0774 72835.4981 296.4756 65691.4207 72909.8799 299.2269 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 7442.0171 9786.8609 5868.4866 3646.6828 -52.4312 1353.0349 0.0000 37539.8027 7243.6202 72828.0742 300.6066 65584.4539 72898.8429 297.4696 TMD 77000 Domain: 1 1.43149 2.77644 TMD 77000 Domain: 2 1.43149 2.83728 TMD 77000 Domain: 3 1.43149 3.1191 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: 1701.49, 0.0216747/step Wall: 1709.79, 0.0217839/step, 0.756385 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 7387.3216 10005.7009 5942.2105 3618.1083 -53.4523 1287.4814 0.0000 37512.5356 7152.3345 72852.2405 296.8183 65699.9060 72922.4385 297.2054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE domain-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 7488.0584 9973.1630 5962.1818 3601.0483 -52.8407 1216.1061 0.0000 37517.1315 7175.5222 72880.3706 297.7806 65704.8484 72951.1593 298.5988 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 7526.5325 9936.7515 5960.9140 3596.9616 -50.4403 1271.1446 0.0000 37536.1111 7153.5854 72931.5604 296.8702 65777.9750 73002.3087 298.4702 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 7499.1822 9880.3338 5940.5359 3599.5016 -54.2407 1288.3960 0.0000 37551.7867 7139.0852 72844.5807 296.2684 65705.4955 72916.1566 297.9947 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 7492.4906 9951.4041 5966.2815 3632.4118 -53.3515 1141.0934 0.0000 37563.8720 7116.8917 72811.0935 295.3474 65694.2018 72890.4377 295.9923 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 7566.8999 9881.3735 5950.9292 3600.9254 -53.2930 1210.9675 0.0000 37545.7133 7151.7758 72855.2916 296.7951 65703.5158 72931.5956 296.8220 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 7503.6426 9863.7208 5971.2548 3547.7361 -51.9554 1312.3474 0.0000 37534.3371 7218.8675 72899.9509 299.5794 65681.0834 72969.2764 298.9039 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 7534.9072 10048.7880 5935.8482 3554.5829 -52.0812 1147.8462 0.0000 37555.7140 7168.4727 72894.0779 297.4880 65725.6052 72969.4923 298.6589 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 7510.2652 10011.0417 5936.2832 3572.3800 -52.8700 1206.6178 0.0000 37555.2723 7204.3634 72943.3535 298.9774 65738.9902 73015.6073 299.3338 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 7576.3202 9908.5474 5882.0555 3561.9397 -53.2249 1214.9499 0.0000 37552.2260 7304.4987 72947.3126 303.1330 65642.8138 73018.7083 300.2522 TMD 78000 Domain: 1 1.41985 2.73154 TMD 78000 Domain: 2 1.41985 2.84633 TMD 78000 Domain: 3 1.41985 3.13191 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: 1723.12, 0.0216309/step Wall: 1731.52, 0.0217278/step, 0.748401 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 7489.8153 9941.1665 5929.9116 3618.6296 -53.1339 1227.9273 0.0000 37541.1368 7156.6248 72852.0779 296.9963 65695.4532 72922.5574 298.7294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE domain-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 7585.4817 9932.6671 5949.1701 3610.4360 -53.3701 1153.4705 0.0000 37539.3058 7136.9744 72854.1354 296.1808 65717.1610 72931.6249 297.0014 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 7495.5230 9891.6430 5952.5282 3585.4363 -50.7962 1298.2061 0.0000 37541.5753 7107.6552 72821.7710 294.9641 65714.1157 72888.3152 297.9688 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 7623.1962 9875.6103 5982.2677 3542.8383 -53.6487 1139.7706 0.0000 37561.4908 7187.1828 72858.7080 298.2645 65671.5252 72931.4967 297.6137 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 7523.4696 9955.8507 5952.0468 3559.9852 -54.6982 1248.5665 0.0000 37553.8796 7161.5133 72900.6135 297.1992 65739.1002 72964.1240 298.5728 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 7450.6862 9903.2021 5951.2636 3678.1114 -53.7705 1145.0332 0.0000 37570.0076 7148.1729 72792.7066 296.6456 65644.5337 72864.8590 298.2981 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 7459.0602 10025.0852 5955.8311 3526.3221 -53.0584 1301.4316 0.0000 37521.7198 7119.0648 72855.4563 295.4376 65736.3915 72931.0971 297.9809 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 7470.6542 9959.2449 5937.1491 3608.4151 -53.8004 1269.6577 0.0000 37543.0355 7145.3249 72879.6810 296.5274 65734.3561 72954.6297 298.6699 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 7458.7989 10049.0750 5934.0004 3567.2349 -52.3920 1159.4470 0.0000 37564.9720 7132.7186 72813.8547 296.0042 65681.1362 72889.3420 297.1921 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 7484.7783 9967.1998 5931.9573 3612.3101 -52.3776 1242.1540 0.0000 37534.5843 7117.1709 72837.7771 295.3590 65720.6062 72907.0791 297.5180 TMD 79000 Domain: 1 1.40821 2.75994 TMD 79000 Domain: 2 1.40821 2.87322 TMD 79000 Domain: 3 1.40821 3.1213 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: 1744.79, 0.0216715/step Wall: 1753.28, 0.0217551/step, 0.743298 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 7475.2674 9819.2208 6027.1089 3553.5517 -52.6368 1297.7378 0.0000 37550.2356 7143.8170 72814.3024 296.4648 65670.4854 72883.6836 297.1845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE domain-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 7548.3447 10045.7226 5893.8283 3587.4255 -51.5885 1238.1773 0.0000 37542.1231 7124.6250 72928.6581 295.6683 65804.0330 73002.9555 297.6715 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 7461.0446 9937.7388 5957.3907 3646.3806 -52.5858 1254.7464 0.0000 37564.2936 7189.1228 72958.1317 298.3450 65769.0089 73027.6354 300.0486 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 7537.3019 9980.2941 5923.6521 3600.8718 -52.2750 1196.8703 0.0000 37588.4480 7158.1237 72933.2870 297.0585 65775.1632 73001.5932 299.8542 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 7530.7306 9769.2482 5974.4797 3671.9544 -53.7455 1267.6009 0.0000 37569.7251 7242.0523 72972.0457 300.5415 65729.9934 73037.3785 299.4520 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 7489.3876 10002.5120 5911.9390 3572.0006 -54.4423 1269.8745 0.0000 37562.5028 7226.1992 72979.9735 299.8836 65753.7743 73052.3028 299.0930 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 7446.5681 10043.7117 5941.0058 3630.0042 -53.4075 1195.3581 0.0000 37568.7223 7222.6615 72994.6242 299.7368 65771.9627 73071.5285 300.0513 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 7579.9953 9960.0417 5948.3488 3623.1664 -52.3929 1182.3822 0.0000 37547.3306 7263.0900 73051.9620 301.4146 65788.8720 73128.2574 301.1599 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 7568.4888 9892.4150 5956.0819 3615.3956 -53.6246 1252.7333 0.0000 37560.5202 7367.8804 73159.8907 305.7633 65792.0103 73235.7871 303.0748 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 7435.7909 9898.8744 5986.4803 3630.7059 -53.0007 1270.8410 0.0000 37591.6123 7296.9629 73058.2671 302.8203 65761.3042 73131.4241 302.4598 TMD 80000 Domain: 1 1.39657 2.74027 TMD 80000 Domain: 2 1.39657 2.8731 TMD 80000 Domain: 3 1.39657 3.09991 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: 1766.45, 0.0216575/step Wall: 1775.02, 0.0217389/step, 0.736708 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 7509.5730 10114.1042 5970.5889 3507.9991 -53.9598 1259.9474 0.0000 37568.6160 7177.9559 73054.8246 297.8816 65876.8687 73134.0538 300.8916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE domain-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 7597.0834 9950.6636 5976.2890 3570.1185 -51.0760 1218.3689 0.0000 37559.9574 7266.3631 73087.7680 301.5504 65821.4048 73157.6039 302.7729 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 7537.2898 9991.1810 5978.5052 3657.2390 -50.3965 1171.9722 0.0000 37556.1949 7264.3166 73106.3023 301.4655 65841.9858 73187.0982 301.7321 LDB: ============= START OF LOAD BALANCING ============== 1781.67 LDB: ============== END OF LOAD BALANCING =============== 1781.67 LDB: =============== DONE WITH MIGRATION ================ 1781.67 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 7479.2086 10067.8576 5986.1437 3561.7634 -51.1660 1288.3744 0.0000 37559.5970 7216.9455 73108.7241 299.4996 65891.7786 73181.4563 301.4625 LDB: ============= START OF LOAD BALANCING ============== 1783.86 LDB: ============== END OF LOAD BALANCING =============== 1783.86 LDB: =============== DONE WITH MIGRATION ================ 1783.86 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 7609.9790 9951.0376 5951.8824 3586.3994 -52.0281 1254.4403 0.0000 37554.9095 7259.7003 73116.3203 301.2739 65856.6200 73196.0632 302.1070 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 7435.4120 10043.4404 5924.2972 3599.3925 -52.5174 1296.4087 0.0000 37562.9575 7373.3061 73182.6971 305.9885 65809.3910 73259.5368 302.7377 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 7544.4281 9939.6527 5946.6904 3639.1651 -53.0094 1271.3881 0.0000 37561.0413 7173.2473 73022.6036 297.6862 65849.3563 73096.4803 301.9993 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 7510.0554 9922.2823 5959.8127 3615.2241 -53.0642 1186.3554 0.0000 37554.5392 7162.6109 72857.8158 297.2447 65695.2049 72937.4786 298.4360 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 7531.1554 9986.5696 5883.2484 3634.5504 -49.6830 1283.1488 0.0000 37494.5936 7220.7980 72984.3812 299.6595 65763.5832 73061.4254 298.7849 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 7492.6744 9997.4744 6007.3936 3579.9915 -51.2600 1256.3229 0.0000 37518.4681 7148.3672 72949.4321 296.6536 65801.0649 73023.1037 299.8229 TMD 81000 Domain: 1 1.38494 2.74654 TMD 81000 Domain: 2 1.38494 2.81755 TMD 81000 Domain: 3 1.38494 3.13346 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: 1788.14, 0.0216942/step Wall: 1796.82, 0.0218067/step, 0.732949 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 7471.8222 9877.3522 5930.9528 3642.9006 -51.8680 1275.2207 0.0000 37539.3557 7272.1855 72957.9217 301.7920 65685.7361 73029.2185 298.1087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE domain-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 7477.4196 10042.3651 5954.6820 3599.9255 -51.9328 1291.2650 0.0000 37511.8191 7214.7612 73040.3047 299.4090 65825.5435 73110.6814 300.9335 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 7532.7912 9887.3365 5986.0229 3620.0748 -51.6084 1286.3089 0.0000 37519.3373 7230.8968 73011.1600 300.0786 65780.2632 73085.3263 299.6506 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 7483.4985 10031.6853 5984.3326 3569.3718 -53.1524 1317.7747 0.0000 37530.9247 7184.5982 73049.0333 298.1572 65864.4351 73118.8090 300.0782 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 7518.4705 10146.2266 5946.9742 3551.5227 -52.2534 1261.6202 0.0000 37479.7297 7187.2521 73039.5424 298.2673 65852.2904 73110.6649 300.0575 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 7506.7691 10031.8390 6044.8361 3563.0648 -51.0141 1247.9303 0.0000 37505.3495 7239.3246 73088.0994 300.4283 65848.7748 73162.6126 302.1528 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 7508.1182 10021.0463 6029.8065 3577.5259 -49.7918 1184.1062 0.0000 37519.2859 7269.9712 73060.0684 301.7001 65790.0972 73138.8318 300.9381 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 7526.8998 9969.3663 5953.5589 3593.2172 -49.6411 1329.3705 0.0000 37517.7304 7146.4274 72986.9294 296.5731 65840.5020 73057.7418 301.1890 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 7488.9486 10009.9427 5988.4613 3552.8301 -52.9632 1276.1830 0.0000 37511.2945 7127.0994 72901.7964 295.7710 65774.6970 72974.4820 300.6094 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 7492.9905 9817.6188 5992.4445 3599.0875 -53.0638 1268.0411 0.0000 37553.3004 7206.4220 72876.8410 299.0629 65670.4190 72942.8463 297.4607 TMD 82000 Domain: 1 1.3733 2.73379 TMD 82000 Domain: 2 1.3733 2.82096 TMD 82000 Domain: 3 1.3733 3.13976 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: 1809.93, 0.0217844/step Wall: 1818.69, 0.0218667/step, 0.728892 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 7469.1769 9965.5046 5935.7153 3569.3272 -54.1500 1233.1714 0.0000 37563.9162 7251.2948 72933.9564 300.9251 65682.6616 73006.5174 298.2688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE domain-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 7479.0666 9994.1250 5930.2598 3602.0043 -55.0938 1269.0536 0.0000 37509.7611 7256.1733 72985.3499 301.1275 65729.1766 73065.1613 299.3575 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 7554.8335 9957.4823 6026.3922 3592.6072 -54.1750 1257.9245 0.0000 37488.6520 7198.7530 73022.4698 298.7446 65823.7168 73089.2088 299.8163 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 7477.9647 10002.4240 5962.4406 3541.1673 -50.7745 1250.3472 0.0000 37514.3924 7261.8392 72959.8010 301.3627 65697.9618 73027.0732 300.5431 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 7480.3302 9915.3792 5989.2519 3544.9287 -49.8535 1330.5911 0.0000 37523.0957 7116.4929 72850.2161 295.3309 65733.7233 72924.1061 298.8605 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 7530.3154 9903.8364 5979.1792 3553.2718 -51.3417 1211.7772 0.0000 37555.9195 7258.1134 72941.0711 301.2081 65682.9577 73014.6878 298.4873 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 7401.6108 9942.4750 5976.3648 3608.1227 -52.5593 1268.0040 0.0000 37537.5103 7303.9741 72985.5025 303.1112 65681.5284 73060.4844 299.3377 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 7585.6030 10021.0915 5928.0109 3562.6822 -52.1998 1065.4857 0.0000 37546.8455 7193.5122 72851.0312 298.5271 65657.5190 72928.8949 298.5018 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 7515.6303 9874.1345 6007.4446 3585.5729 -51.3813 1277.6460 0.0000 37533.7518 7079.0585 72821.8573 293.7774 65742.7988 72884.1112 297.9299 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 7527.3111 9986.4223 5921.0108 3445.1911 -49.8285 1270.3120 0.0000 37561.1245 7215.4048 72876.9480 299.4357 65661.5432 72950.6709 297.8702 TMD 83000 Domain: 1 1.36166 2.75549 TMD 83000 Domain: 2 1.36166 2.862 TMD 83000 Domain: 3 1.36166 3.1263 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: 1831.72, 0.0217897/step Wall: 1840.56, 0.0218723/step, 0.723002 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 7469.6370 10019.5799 5927.9380 3563.9280 -49.2983 1264.6401 0.0000 37547.4670 7249.5411 72993.4328 300.8523 65743.8917 73057.7767 299.5465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE domain-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 7503.0246 9978.6410 5926.8295 3634.8372 -49.9595 1209.0795 0.0000 37561.6465 7282.1517 73046.2505 302.2056 65764.0988 73120.3961 300.1830 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 7585.6479 9917.2492 5927.6008 3599.7405 -50.1033 1214.4445 0.0000 37554.1857 7265.7006 73014.4659 301.5229 65748.7653 73097.7664 300.9127 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 7474.9012 10052.3611 5974.3944 3639.8759 -48.9858 1242.3666 0.0000 37556.1834 7156.5868 73047.6835 296.9947 65891.0967 73122.8264 300.0532 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 7508.5642 9958.5666 5899.6233 3588.7519 -49.3699 1344.1482 0.0000 37574.2013 7159.3942 72983.8796 297.1113 65824.4855 73057.0099 299.3078 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 7671.4108 9978.3920 5977.0908 3574.9770 -50.1441 1135.8435 0.0000 37590.8738 7233.9650 73112.4087 300.2059 65878.4438 73183.5787 300.0704 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 7506.2925 9934.4918 5935.5070 3570.7338 -49.3255 1328.1391 0.0000 37607.1896 7199.8277 73032.8560 298.7892 65833.0283 73096.5941 302.2411 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 7499.6613 9899.0210 5987.3361 3613.3779 -49.4537 1314.2529 0.0000 37600.2621 7234.7007 73099.1583 300.2364 65864.4576 73176.7997 300.7833 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 7509.2084 10003.5636 5945.5956 3618.9055 -50.2494 1212.4227 0.0000 37572.6796 7242.6270 73054.7530 300.5654 65812.1259 73127.2744 301.9376 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 7513.0111 10024.4787 5959.8575 3633.0234 -50.2928 1187.2105 0.0000 37570.1235 7168.0711 73005.4830 297.4713 65837.4119 73075.4444 301.1542 TMD 84000 Domain: 1 1.35002 2.75869 TMD 84000 Domain: 2 1.35002 2.82037 TMD 84000 Domain: 3 1.35002 3.11496 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: 1853.43, 0.021717/step Wall: 1862.39, 0.0218247/step, 0.715365 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 7422.2819 10041.9592 5974.7714 3539.9498 -48.6886 1263.4308 0.0000 37571.6088 7277.2689 73042.5821 302.0030 65765.3132 73116.0114 301.0446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE domain-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 7475.8448 10056.7618 5910.5231 3570.1938 -51.0978 1248.4386 0.0000 37548.5409 7262.8806 73022.0858 301.4059 65759.2052 73099.5562 301.4543 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 7530.5606 9919.0448 5931.7999 3548.2378 -51.5399 1287.8824 0.0000 37540.7817 7262.2550 72969.0223 301.3799 65706.7674 73044.7536 299.7103 LDB: ============= START OF LOAD BALANCING ============== 1869.02 LDB: ============== END OF LOAD BALANCING =============== 1869.03 LDB: =============== DONE WITH MIGRATION ================ 1869.03 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 7386.5022 10031.6636 5886.9644 3581.9556 -50.2997 1282.2535 0.0000 37572.3382 7318.3616 73009.7394 303.7083 65691.3778 73082.4943 300.1891 LDB: ============= START OF LOAD BALANCING ============== 1871.22 LDB: ============== END OF LOAD BALANCING =============== 1871.22 LDB: =============== DONE WITH MIGRATION ================ 1871.22 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 7449.8585 9987.7795 5889.2339 3576.2314 -51.6937 1204.6363 0.0000 37602.6809 7280.5732 72939.3000 302.1401 65658.7268 73017.9973 300.0277 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 7359.1814 10007.5158 5916.5129 3611.7457 -54.7128 1324.3794 0.0000 37580.5425 7077.1273 72822.2923 293.6972 65745.1650 72885.4660 298.8343 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 7557.4172 9974.6287 5936.8579 3588.0239 -51.0069 1189.4881 0.0000 37553.4696 7134.0655 72882.9439 296.0601 65748.8785 72952.2318 298.1025 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 7456.9279 10023.2109 5939.7157 3569.0673 -51.9318 1297.2325 0.0000 37555.7519 7206.4927 72996.4670 299.0658 65789.9743 73059.8331 298.7532 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 7494.0021 10061.9963 5918.5839 3555.5739 -53.2565 1186.7061 0.0000 37541.4134 7276.2272 72981.2465 301.9598 65705.0193 73061.6518 300.4229 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 7449.4624 9993.9707 5921.0278 3565.3643 -51.1792 1382.9562 0.0000 37522.8366 7242.8357 73027.2745 300.5740 65784.4388 73093.8243 300.7318 TMD 85000 Domain: 1 1.33838 2.74888 TMD 85000 Domain: 2 1.33838 2.84203 TMD 85000 Domain: 3 1.33838 3.10638 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: 1875.13, 0.0216992/step Wall: 1884.17, 0.0217884/step, 0.708122 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 7484.0269 9922.2165 5863.6826 3675.0085 -50.1531 1271.0799 0.0000 37550.6970 7284.2980 73000.8562 302.2947 65716.5582 73079.6783 301.1097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE domain-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 7503.3103 9950.2255 5937.5503 3576.2217 -52.8539 1268.0763 0.0000 37537.9908 7255.7026 72976.2237 301.1080 65720.5211 73047.1332 300.0593 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 7513.4146 9941.2199 5987.2884 3560.3276 -53.2628 1237.9268 0.0000 37547.3868 7286.7054 73021.0066 302.3946 65734.3013 73093.7012 299.8863 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 7491.0951 9964.4492 5975.5614 3600.7991 -52.3274 1257.0380 0.0000 37541.8745 7187.7033 72966.1931 298.2861 65778.4898 73036.4922 300.6646 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 7393.4612 10099.2626 5931.2383 3574.6165 -53.0784 1217.1097 0.0000 37557.7236 7203.8372 72924.1708 298.9556 65720.3335 72992.9942 299.2693 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 7382.0668 10039.7722 6039.6186 3508.3879 -51.6472 1331.8510 0.0000 37561.9121 7058.4315 72870.3928 292.9213 65811.9614 72939.4623 298.3493 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 7504.3385 10035.1864 5989.2121 3580.8583 -50.6853 1162.5709 0.0000 37550.9053 7273.1169 73045.5030 301.8307 65772.3861 73116.7498 299.1751 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 7484.7667 10020.1821 5962.4384 3641.5784 -50.2863 1222.5724 0.0000 37554.9862 7132.7842 72969.0220 296.0070 65836.2378 73042.8316 298.8013 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 7416.4762 9998.4763 5972.2825 3624.3767 -50.0860 1241.0339 0.0000 37545.8951 7113.2900 72861.7447 295.1980 65748.4547 72930.9853 298.0716 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 7563.9676 10151.3324 5976.8919 3448.6605 -49.7052 1228.4990 0.0000 37557.6805 7093.2577 72970.5843 294.3666 65877.3266 73032.9907 297.9402 TMD 86000 Domain: 1 1.32675 2.73545 TMD 86000 Domain: 2 1.32675 2.83445 TMD 86000 Domain: 3 1.32675 3.10052 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: 1896.85, 0.0217208/step Wall: 1905.98, 0.0218063/step, 0.702648 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 7426.2325 9960.6021 5975.3402 3501.7655 -50.3164 1326.6051 0.0000 37542.2403 7382.8639 73065.3333 306.3851 65682.4694 73132.9527 300.3322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE domain-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 7432.6358 10010.8196 5992.6154 3512.8868 -50.6795 1316.2868 0.0000 37542.7215 7274.8594 73032.1459 301.9030 65757.2865 73102.3847 300.1187 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 7477.2882 9989.8663 5975.5752 3603.6963 -51.9028 1269.2326 0.0000 37555.2986 7180.0501 72999.1046 297.9685 65819.0544 73069.9055 299.5168 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 7538.9261 9807.7330 5955.8384 3645.6015 -51.8206 1336.0683 0.0000 37553.3056 7200.1971 72985.8493 298.8046 65785.6522 73062.6487 298.5036 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 7488.1685 9874.5312 6000.6678 3636.0987 -49.9753 1225.3573 0.0000 37571.7151 7115.0144 72861.5777 295.2695 65746.5633 72933.0655 298.2872 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 7513.9779 9980.5650 5926.9545 3590.2886 -51.9955 1323.4221 0.0000 37553.7996 7087.2629 72924.2750 294.1178 65837.0121 72983.5671 297.3272 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 7515.4535 10056.1555 5998.5325 3540.6443 -52.5214 1152.6584 0.0000 37549.4248 7163.6262 72923.9737 297.2869 65760.3476 72992.1159 298.5862 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 7512.5839 9980.8306 5929.1868 3535.3020 -52.2564 1268.8006 0.0000 37546.1759 7239.4834 72960.1068 300.4349 65720.6234 73036.5503 297.8487 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 7498.1552 10064.6376 5944.8438 3550.3437 -51.5984 1206.1456 0.0000 37587.4797 7154.6346 72954.6419 296.9137 65800.0073 73025.6419 298.6681 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 7521.1240 10034.1171 5923.3899 3562.9101 -50.6826 1199.5459 0.0000 37598.7538 7117.1204 72906.2786 295.3569 65789.1582 72981.7618 297.8597 TMD 87000 Domain: 1 1.31511 2.75896 TMD 87000 Domain: 2 1.31511 2.83738 TMD 87000 Domain: 3 1.31511 3.09777 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: 1918.56, 0.0217026/step Wall: 1927.79, 0.0218065/step, 0.696596 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 7483.9458 9972.1314 5903.9723 3531.4205 -51.5304 1227.7581 0.0000 37615.9698 7201.1312 72884.7987 298.8433 65683.6675 72953.1550 297.2102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE domain-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 7528.2794 9983.8994 5964.8951 3544.3974 -52.0784 1220.4435 0.0000 37592.7280 7109.0417 72891.6060 295.0216 65782.5643 72959.5653 295.9810 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 7351.8628 10041.6697 5947.6428 3516.6423 -51.9212 1363.1324 0.0000 37560.6147 7137.8218 72867.4653 296.2160 65729.6435 72935.3772 297.5672 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 7480.3295 9980.7741 5942.0223 3519.8695 -53.6064 1357.0462 0.0000 37538.6790 7126.8765 72891.9907 295.7618 65765.1142 72954.6886 297.0043 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 7435.2255 9965.2471 5964.3985 3596.4563 -50.6541 1297.8759 0.0000 37536.3621 7120.2436 72865.1548 295.4865 65744.9113 72933.1134 296.4162 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 7638.3570 10022.7882 5876.1967 3600.4859 -54.3187 1240.8432 0.0000 37504.6921 7133.6719 72962.7163 296.0438 65829.0443 73037.1709 298.6100 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 7489.0491 9976.0640 5972.1359 3542.2155 -50.3233 1315.6547 0.0000 37515.0742 7213.2207 72973.0907 299.3450 65759.8700 73041.9438 299.4905 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 7496.0536 9963.6790 5908.1140 3595.3295 -52.0519 1322.0826 0.0000 37531.3740 7197.4329 72962.0137 298.6898 65764.5808 73040.7514 299.1373 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 7565.0296 10005.6883 5932.3153 3561.9973 -51.2032 1256.2770 0.0000 37543.2233 7215.9619 73029.2895 299.4588 65813.3275 73091.7220 299.7951 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 7510.1927 10064.2807 5970.4465 3563.7321 -52.8183 1180.9992 0.0000 37524.7633 7152.6202 72914.2164 296.8301 65761.5962 72986.3653 300.6985 TMD 88000 Domain: 1 1.30347 2.73688 TMD 88000 Domain: 2 1.30347 2.84522 TMD 88000 Domain: 3 1.30347 3.1145 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: 1940.22, 0.0216659/step Wall: 1949.55, 0.0217605/step, 0.689083 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 7520.1578 9987.4530 5936.1820 3523.7426 -52.1454 1242.4982 0.0000 37510.0900 7273.6333 72941.6116 301.8521 65667.9783 73013.3610 299.7502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE domain-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 7424.6872 10035.9119 5930.9663 3559.2254 -51.8431 1261.0478 0.0000 37508.4755 7278.5832 72947.0543 302.0575 65668.4711 73017.0992 300.2356 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 7424.0796 9867.0091 5983.6382 3657.6757 -53.0526 1315.6022 0.0000 37488.7550 7256.7368 72940.4440 301.1509 65683.7072 73003.6370 300.1003 LDB: ============= START OF LOAD BALANCING ============== 1956.18 LDB: ============== END OF LOAD BALANCING =============== 1956.18 LDB: =============== DONE WITH MIGRATION ================ 1956.18 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 7420.8777 9839.3254 6021.7153 3650.8117 -52.8053 1290.9984 0.0000 37512.5960 7221.1439 72904.6633 299.6738 65683.5193 72979.5155 298.2523 LDB: ============= START OF LOAD BALANCING ============== 1958.37 LDB: ============== END OF LOAD BALANCING =============== 1958.37 LDB: =============== DONE WITH MIGRATION ================ 1958.37 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 7439.6044 9912.2125 5935.9540 3602.4030 -51.1927 1357.1535 0.0000 37514.7349 7156.5161 72867.3856 296.9918 65710.8695 72937.6549 297.3661 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 7391.6318 10008.4391 5955.6191 3594.8635 -49.0406 1289.5663 0.0000 37523.7503 7108.8285 72823.6579 295.0128 65714.8295 72895.7076 296.9966 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 7410.9933 9967.7294 5905.6576 3637.3620 -49.4211 1325.8635 0.0000 37530.4875 7086.4966 72815.1687 294.0860 65728.6721 72881.1757 296.5831 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 7422.0687 9980.9772 5957.0188 3554.5323 -49.7933 1318.1664 0.0000 37524.9891 7095.2042 72803.1634 294.4474 65707.9591 72871.1344 295.2412 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 7490.0743 9981.1976 5965.5514 3581.9628 -51.0097 1216.2008 0.0000 37538.4849 7102.1331 72824.5952 294.7349 65722.4621 72889.0158 296.5266 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 7428.9123 9958.9440 5954.9562 3588.0953 -52.2053 1169.0328 0.0000 37560.1232 7171.6914 72779.5498 297.6216 65607.8584 72848.1058 296.1673 TMD 89000 Domain: 1 1.29183 2.71836 TMD 89000 Domain: 2 1.29183 2.83434 TMD 89000 Domain: 3 1.29183 3.09222 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: 1961.88, 0.0216613/step Wall: 1971.29, 0.0217442/step, 0.682525 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 7446.1233 9955.4096 6008.2658 3571.5765 -50.4330 1275.6267 0.0000 37541.1094 6993.4095 72741.0876 290.2230 65747.6782 72815.4256 295.0061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE domain-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 7444.1890 9888.2154 5947.2129 3599.7985 -52.3646 1386.7916 0.0000 37526.5883 7093.4181 72833.8493 294.3733 65740.4313 72901.5824 294.8659 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 7524.1468 9892.6581 5976.3495 3567.0189 -53.4430 1228.9909 0.0000 37528.4609 7108.0335 72772.2156 294.9798 65664.1821 72842.5854 296.1235 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 7435.8000 10050.7558 5978.0759 3600.9601 -52.1919 1273.8576 0.0000 37556.2398 7078.7143 72922.2116 293.7631 65843.4972 72995.0543 297.2124 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 7442.4280 9932.4356 5972.7816 3563.8428 -52.3025 1275.7143 0.0000 37561.1431 7224.7285 72920.7715 299.8226 65696.0429 72995.4656 298.0535 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 7504.8757 9939.7772 5939.0521 3558.4849 -53.0466 1257.2858 0.0000 37572.1491 7221.5562 72940.1344 299.6909 65718.5782 73011.8043 298.2223 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 7524.7077 9917.3147 5909.7664 3630.0537 -52.0427 1297.2619 0.0000 37555.9627 7192.5183 72975.5427 298.4859 65783.0244 73048.5013 298.4026 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 7433.2518 9912.8354 5944.9317 3558.5633 -51.2035 1339.8062 0.0000 37553.2959 7141.1006 72832.5814 296.3521 65691.4809 72896.0469 297.7371 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 7464.9230 9849.5009 6004.7031 3629.4194 -50.1850 1258.4113 0.0000 37550.5797 7175.4067 72882.7590 297.7758 65707.3523 72955.8553 297.0150 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 7419.5152 10053.1085 6010.8611 3571.4800 -50.2344 1225.9122 0.0000 37564.4507 7058.8185 72853.9118 292.9374 65795.0933 72925.7318 296.7704 TMD 90000 Domain: 1 1.28019 2.70413 TMD 90000 Domain: 2 1.28019 2.833 TMD 90000 Domain: 3 1.28019 3.08048 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: 1983.54, 0.0216611/step Wall: 1993.04, 0.0217432/step, 0.676456 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 7525.2995 9955.3874 5972.2481 3623.3788 -50.0988 1246.3128 0.0000 37581.7011 7143.7239 72997.9528 296.4609 65854.2289 73069.6117 297.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE domain-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 7453.0946 9913.9667 5969.5946 3627.9947 -49.7073 1292.3274 0.0000 37574.4323 7214.2180 72995.9210 299.3864 65781.7030 73067.3765 299.5617 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 7491.5337 9919.3342 5934.1292 3655.0868 -50.5091 1248.9025 0.0000 37564.5737 7219.9124 72982.9634 299.6227 65763.0510 73052.0939 298.4884 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 7649.1626 9858.8223 5985.2235 3590.6301 -50.0626 1236.6401 0.0000 37557.8580 7187.5800 73015.8541 298.2810 65828.2741 73083.3361 298.5029 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 7469.7262 9954.5458 5989.0093 3576.1990 -48.3349 1276.5206 0.0000 37563.8755 7142.7376 72924.2791 296.4200 65781.5415 72996.5500 298.4078 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 7492.7386 9882.0327 5969.4133 3649.5688 -51.1711 1233.3601 0.0000 37565.4962 7238.2312 72979.6697 300.3829 65741.4386 73057.2429 298.6564 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 7442.6331 9945.1900 5977.5370 3580.1116 -49.7691 1254.5908 0.0000 37597.7716 7183.2531 72931.3182 298.1014 65748.0651 73003.2173 298.5918 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 7425.0232 10091.2943 5970.8147 3568.3362 -50.1764 1258.2578 0.0000 37572.4470 7162.3948 72998.3915 297.2358 65835.9968 73074.4431 298.3570 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 7468.0906 9961.0399 6031.3776 3629.8294 -50.9401 1228.1413 0.0000 37581.6922 7164.0631 73013.2940 297.3050 65849.2309 73082.8235 298.6984 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 7418.2406 10005.1048 5946.5208 3593.1333 -52.3981 1288.6702 0.0000 37595.2207 7166.8362 72961.3285 297.4201 65794.4923 73029.8594 299.0343 TMD 91000 Domain: 1 1.26856 2.73366 TMD 91000 Domain: 2 1.26856 2.84101 TMD 91000 Domain: 3 1.26856 3.0837 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: 2005.16, 0.0216118/step Wall: 2014.78, 0.0217463/step, 0.670512 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 7551.8957 9900.9997 5918.4131 3595.2793 -53.4832 1226.3653 0.0000 37560.9665 7291.0019 72991.4382 302.5729 65700.4363 73062.6567 298.5845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE domain-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 7552.7489 9851.5024 6008.6635 3603.6516 -50.8539 1205.6837 0.0000 37556.7039 7279.7712 73007.8713 302.1068 65728.1001 73087.6563 298.8947 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 7521.2814 10048.7430 5939.0629 3608.3679 -52.5479 1236.5327 0.0000 37543.0908 7224.4606 73068.9916 299.8115 65844.5309 73142.8384 300.3076 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 7449.1115 9944.7017 5976.7130 3671.1985 -52.0263 1231.7468 0.0000 37537.4294 7350.3134 73109.1880 305.0343 65758.8745 73186.0310 299.6042 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 7541.4827 10054.8325 5977.7564 3544.8206 -53.3663 1222.6923 0.0000 37534.8276 7210.9631 73034.0088 299.2513 65823.0458 73108.4851 300.3802 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 7456.0156 9972.6008 6001.4731 3652.6100 -52.5447 1253.4969 0.0000 37541.5918 7212.2187 73037.4622 299.3034 65825.2435 73109.2384 300.2124 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 7478.4560 10068.1778 5925.8605 3513.6354 -52.0958 1275.8305 0.0000 37555.9451 7305.1968 73071.0062 303.1620 65765.8095 73149.5013 299.5282 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 7453.5575 9956.2635 6020.8748 3659.3220 -51.5953 1178.0528 0.0000 37568.1548 7223.5195 73008.1496 299.7724 65784.6301 73080.0501 301.0849 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 7488.9478 10011.4985 5939.9947 3640.8668 -52.1456 1165.0052 0.0000 37581.0441 7202.2473 72977.4587 298.8896 65775.2115 73055.2853 299.1977 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 7374.4768 9840.9354 5942.7027 3690.5300 -53.3127 1342.2340 0.0000 37558.9141 7210.1202 72906.6005 299.2164 65696.4803 72979.6491 298.4110 TMD 92000 Domain: 1 1.25692 2.69996 TMD 92000 Domain: 2 1.25692 2.8414 TMD 92000 Domain: 3 1.25692 3.08061 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: 2026.79, 0.0216391/step Wall: 2036.5, 0.0217223/step, 0.663736 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 7517.2224 9945.7278 5966.3991 3560.4128 -53.3501 1256.8331 0.0000 37550.3550 7169.2889 72912.8890 297.5219 65743.6001 72985.4273 297.6156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE domain-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 7500.9749 9924.6673 5976.8342 3585.6899 -53.0960 1264.5310 0.0000 37567.6035 7151.6976 72918.9025 296.7918 65767.2049 72994.6026 297.6706 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 7464.4143 9868.8145 5981.1517 3586.9644 -51.5814 1393.6865 0.0000 37536.2808 7177.0928 72956.8237 297.8457 65779.7309 73026.2616 297.7034 LDB: ============= START OF LOAD BALANCING ============== 2043.14 LDB: ============== END OF LOAD BALANCING =============== 2043.14 LDB: =============== DONE WITH MIGRATION ================ 2043.14 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 7554.8894 9950.8486 6019.1391 3563.4951 -51.2946 1257.5598 0.0000 37529.7182 7169.0484 72993.4039 297.5119 65824.3556 73062.3990 298.4557 LDB: ============= START OF LOAD BALANCING ============== 2045.33 LDB: ============== END OF LOAD BALANCING =============== 2045.33 LDB: =============== DONE WITH MIGRATION ================ 2045.33 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 7538.4680 9963.9831 5974.9653 3620.0164 -51.8450 1249.7728 0.0000 37543.1469 7187.9713 73026.4788 298.2972 65838.5075 73095.7663 299.2744 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 7531.7595 10018.5083 5958.8334 3594.4930 -54.1475 1289.4772 0.0000 37530.5565 7225.1347 73094.6152 299.8395 65869.4804 73168.0543 300.7140 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 7476.3513 9909.7222 5960.9344 3679.1897 -52.3797 1368.9508 0.0000 37547.9700 7224.3075 73115.0463 299.8051 65890.7388 73197.1994 301.5716 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 7565.6352 10058.8336 5993.0182 3537.9070 -51.5925 1141.8999 0.0000 37565.9116 7254.0465 73065.6594 301.0393 65811.6130 73148.9566 301.8273 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 7479.4074 10025.4001 6029.4147 3620.7259 -52.0078 1192.5890 0.0000 37548.9601 7226.2374 73070.7268 299.8852 65844.4894 73143.3014 301.1004 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 7467.6189 10030.1414 6012.3257 3526.2979 -51.4980 1282.7743 0.0000 37546.0624 7215.8930 73029.6156 299.4559 65813.7225 73098.9817 299.8807 TMD 93000 Domain: 1 1.24528 2.71854 TMD 93000 Domain: 2 1.24528 2.82502 TMD 93000 Domain: 3 1.24528 3.10306 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: 2048.46, 0.0216631/step Wall: 2058.25, 0.0217453/step, 0.6584 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 7471.5451 10028.4943 5962.3561 3605.6544 -50.0969 1225.1624 0.0000 37557.8925 7263.6565 73064.6644 301.4381 65801.0079 73147.5468 300.7577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE domain-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 7533.1400 9978.2530 5989.3101 3625.0932 -52.0055 1204.7494 0.0000 37570.0016 7153.8686 73002.4104 296.8819 65848.5418 73077.5872 299.6082 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 7414.4933 10095.9319 5935.7102 3523.5866 -50.3198 1252.4125 0.0000 37544.8177 7248.7241 72965.3565 300.8184 65716.6324 73044.7015 299.3479 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 7449.4150 9992.8010 5948.1289 3569.3119 -51.6089 1287.3398 0.0000 37550.3886 7209.9526 72955.7291 299.2094 65745.7764 73031.7083 298.3251 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 7496.8778 9905.4705 5959.2924 3703.0533 -51.3003 1220.3439 0.0000 37557.0638 7166.3812 72957.1826 297.4012 65790.8014 73032.0577 297.9864 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 7429.8921 10008.8893 5935.1298 3531.4431 -52.0308 1350.9385 0.0000 37546.5060 7196.3812 72947.1492 298.6462 65750.7680 73012.8523 298.5122 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 7394.0451 10041.2192 5958.7736 3549.9981 -50.8054 1334.9870 0.0000 37547.1949 7093.3634 72868.7759 294.3710 65775.4125 72935.4524 296.1384 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 7441.9775 10085.9555 5953.3854 3546.6416 -50.9865 1250.8101 0.0000 37553.0246 7151.5555 72932.3636 296.7859 65780.8081 73002.2910 296.7504 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 7431.5378 9960.5604 5941.7778 3569.9758 -51.8135 1342.8523 0.0000 37566.0031 7193.3225 72954.2161 298.5193 65760.8936 73027.0315 297.2814 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 7505.5031 9961.9931 5975.0652 3537.9713 -52.4115 1350.7407 0.0000 37566.6603 7104.1229 72949.6450 294.8175 65845.5221 73016.6682 297.1496 TMD 94000 Domain: 1 1.23364 2.71479 TMD 94000 Domain: 2 1.23364 2.82003 TMD 94000 Domain: 3 1.23364 3.09484 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: 2070.12, 0.0216646/step Wall: 2080.01, 0.02176/step, 0.652801 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 7435.3545 10089.0329 5957.0762 3549.0509 -51.9442 1232.4009 0.0000 37536.6290 7185.8705 72933.4707 298.2100 65747.6002 73005.2724 298.7749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE domain-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 7494.8746 9924.9700 5967.2501 3634.1131 -52.4263 1274.0320 0.0000 37516.6920 7175.2194 72934.7249 297.7680 65759.5054 73003.5873 298.5690 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 7466.2663 9870.3276 5962.3017 3647.3460 -51.7186 1225.7085 0.0000 37556.5051 7113.1960 72789.9327 295.1940 65676.7367 72863.8153 297.1277 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 7492.2577 9929.4383 5963.6958 3623.4648 -53.2820 1188.2229 0.0000 37562.5663 7143.7335 72850.0975 296.4613 65706.3639 72927.3243 295.8742 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 7472.1018 9889.1116 5990.4732 3650.9430 -52.8041 1239.1046 0.0000 37534.4908 7191.5565 72914.9775 298.4460 65723.4210 72987.3643 297.7637 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 7480.0756 9946.1148 5966.0161 3606.6539 -51.9492 1188.2756 0.0000 37537.0925 7232.5663 72904.8455 300.1479 65672.2792 72978.7106 298.1233 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 7483.6817 9880.1937 5941.1870 3633.5118 -49.8636 1273.8892 0.0000 37561.0634 7177.1546 72900.8179 297.8483 65723.6633 72975.8143 297.1165 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 7489.4992 9896.4165 5988.6452 3583.8649 -50.1857 1325.2435 0.0000 37575.4118 7202.5307 73011.4262 298.9014 65808.8954 73083.6863 298.5359 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 7484.3458 10053.2695 5988.4724 3489.9238 -53.9220 1205.3634 0.0000 37584.0185 7182.7529 72934.2244 298.0806 65751.4715 73008.6595 298.4049 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 7479.4970 10033.8371 6010.7293 3558.2159 -53.7396 1208.7988 0.0000 37594.1472 7199.4326 73030.9184 298.7728 65831.4858 73105.6630 299.5734 TMD 95000 Domain: 1 1.222 2.72082 TMD 95000 Domain: 2 1.222 2.84684 TMD 95000 Domain: 3 1.222 3.07623 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: 2091.79, 0.0216633/step Wall: 2101.77, 0.0217631/step, 0.646847 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 7562.2600 9979.2861 5944.5445 3647.1732 -53.5594 1285.8065 0.0000 37576.3391 7082.9120 73024.7620 293.9373 65941.8500 73093.7769 300.1821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE domain-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 7508.4513 9930.2601 5957.4838 3640.0661 -54.0888 1295.7213 0.0000 37543.3291 7253.3089 73074.5318 301.0087 65821.2229 73149.1578 300.5804 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 7404.1770 9915.5133 5993.8072 3697.5333 -53.8503 1304.3048 0.0000 37557.5729 7212.6449 73031.7032 299.3211 65819.0582 73105.0764 301.2114 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 7570.6003 10064.8860 5961.7076 3534.5200 -54.8168 1225.6872 0.0000 37566.7717 7203.0790 73072.4350 298.9241 65869.3560 73146.2147 300.6705 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 7520.5012 9910.3964 5984.1005 3586.0125 -55.2091 1218.1866 0.0000 37566.9798 7212.3712 72943.3390 299.3098 65730.9678 73013.2063 300.2591 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 7541.1129 9805.0133 5976.6533 3564.2284 -55.7579 1334.2945 0.0000 37548.6664 7214.4589 72928.6698 299.3964 65714.2109 73001.3668 296.5933 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 7576.4431 9888.3963 5965.7403 3604.7758 -54.7153 1273.2507 0.0000 37527.4356 7200.2687 72981.5952 298.8075 65781.3265 73055.3061 298.5767 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 7482.0293 9990.1804 5998.7660 3546.7088 -53.6556 1400.0214 0.0000 37509.8605 7138.0420 73011.9528 296.2251 65873.9108 73077.1481 298.1930 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 7482.0448 10007.8337 5949.3930 3641.2597 -55.0902 1276.5939 0.0000 37494.2899 7288.3043 73084.6291 302.4610 65796.3248 73160.6091 299.2152 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 7437.2154 9973.9344 5995.4784 3590.9576 -54.9880 1317.0023 0.0000 37533.5452 7205.0112 72998.1565 299.0043 65793.1453 73063.7268 301.0790 TMD 96000 Domain: 1 1.21036 2.72014 TMD 96000 Domain: 2 1.21036 2.80499 TMD 96000 Domain: 3 1.21036 3.08308 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: 2113.49, 0.0217086/step Wall: 2123.57, 0.0217931/step, 0.641684 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 7523.3811 9979.8601 5999.7947 3549.6792 -54.6234 1229.9260 0.0000 37535.8866 7172.7976 72936.7020 297.6675 65763.9043 73005.0305 298.6396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE domain-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 7503.3679 9876.8387 6006.4780 3649.7140 -54.2177 1226.7285 0.0000 37542.9807 7198.4882 72950.3784 298.7336 65751.8901 73024.8647 298.8715 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 7438.2057 10027.4049 5958.1141 3545.0795 -52.9469 1301.4694 0.0000 37533.9465 7196.8355 72948.1086 298.6650 65751.2731 73014.9461 298.3689 LDB: ============= START OF LOAD BALANCING ============== 2130.2 LDB: ============== END OF LOAD BALANCING =============== 2130.2 LDB: =============== DONE WITH MIGRATION ================ 2130.2 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 7483.7249 9973.8638 5941.5975 3604.6092 -52.9340 1244.5164 0.0000 37530.5548 7215.3037 72941.2364 299.4315 65725.9327 73012.9320 297.7266 LDB: ============= START OF LOAD BALANCING ============== 2132.39 LDB: ============== END OF LOAD BALANCING =============== 2132.39 LDB: =============== DONE WITH MIGRATION ================ 2132.39 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 7493.9585 9912.5619 5973.2568 3584.4878 -53.0765 1320.5862 0.0000 37489.5827 7195.7126 72917.0700 298.6184 65721.3574 72993.1434 298.5158 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 7351.0169 10033.1583 6024.8448 3663.3553 -53.1140 1326.4443 0.0000 37496.8719 7106.0635 72948.6409 294.8981 65842.5774 73020.1813 298.5677 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 7412.7589 10003.1041 6002.6399 3578.4161 -54.5334 1292.6899 0.0000 37510.8236 7275.1520 73021.0511 301.9151 65745.8991 73097.7125 299.4721 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 7563.7917 9873.2437 5899.1459 3622.1755 -55.7623 1312.7374 0.0000 37517.0107 7265.8979 72998.2405 301.5311 65732.3426 73064.9058 299.4474 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 7443.6554 9940.7788 5967.6415 3624.1121 -55.7987 1194.5188 0.0000 37524.8414 7259.1849 72898.9343 301.2525 65639.7494 72980.9492 298.4802 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 7479.0545 9858.5339 5984.8878 3622.4131 -54.1896 1415.7786 0.0000 37479.6471 7170.4386 72956.5639 297.5696 65786.1253 73028.9669 298.7105 TMD 97000 Domain: 1 1.19873 2.69799 TMD 97000 Domain: 2 1.19873 2.80728 TMD 97000 Domain: 3 1.19873 3.09037 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: 2135.21, 0.021715/step Wall: 2145.36, 0.0217983/step, 0.635785 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 7502.6918 9936.5258 5971.7093 3577.5041 -51.9746 1329.8969 0.0000 37533.5179 7224.4069 73024.2781 299.8092 65799.8712 73095.8618 299.8164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE domain-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 7459.8375 9891.6668 5968.1755 3657.4339 -53.3652 1354.2458 0.0000 37517.3315 7267.1105 73062.4363 301.5814 65795.3258 73142.0677 300.6136 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 7545.2839 9849.7777 5972.9555 3668.5456 -55.0274 1309.3175 0.0000 37528.3433 7314.3452 73133.5414 303.5416 65819.1962 73200.6453 302.2443 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 7513.3204 9880.6891 6017.9695 3629.5627 -54.9361 1299.9522 0.0000 37557.9397 7206.3890 73050.8866 299.0615 65844.4975 73129.6887 301.6023 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 7561.5350 9874.0849 6002.0857 3662.8377 -55.7011 1188.1044 0.0000 37563.9402 7225.0481 73021.9349 299.8359 65796.8867 73088.7046 300.7349 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 7520.9932 9888.7317 5958.4915 3639.2019 -52.8372 1310.3210 0.0000 37537.2656 7273.5773 73075.7448 301.8498 65802.1676 73154.7779 300.5388 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 7506.9739 10010.1192 5994.9110 3661.1675 -51.4332 1299.6262 0.0000 37520.4847 7179.8194 73121.6686 297.9589 65941.8493 73195.7225 300.6214 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 7523.1366 10041.9502 5977.7266 3617.0813 -53.1867 1216.5300 0.0000 37544.6346 7216.9453 73084.8179 299.4996 65867.8726 73153.5445 301.2627 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 7499.9945 10016.9420 5908.9649 3556.8504 -54.5543 1299.9032 0.0000 37519.0976 7321.0652 73068.2636 303.8205 65747.1984 73140.7546 301.4492 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 7542.0285 9945.2749 5973.1852 3661.8404 -53.5681 1300.3897 0.0000 37537.8732 7207.1029 73114.1267 299.0911 65907.0238 73185.1707 300.2085 TMD 98000 Domain: 1 1.18709 2.69784 TMD 98000 Domain: 2 1.18709 2.814 TMD 98000 Domain: 3 1.18709 3.06715 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: 2156.93, 0.021722/step Wall: 2167.2, 0.0218326/step, 0.63072 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 7474.3934 10019.1971 5958.1936 3570.9760 -55.5437 1326.2163 0.0000 37526.3244 7213.2607 73033.0176 299.3467 65819.7569 73108.7011 300.8103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE domain-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 7500.9635 9952.0577 5932.8152 3651.8409 -55.7792 1280.8142 0.0000 37544.2740 7242.6606 73049.6470 300.5668 65806.9864 73122.5190 300.5201 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 7532.3651 9895.5467 5954.2453 3624.9151 -55.8636 1256.7526 0.0000 37520.5680 7250.5647 72979.0940 300.8948 65728.5293 73056.4990 300.7540 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 7485.5650 10050.5372 5956.5998 3540.5369 -54.8604 1264.8687 0.0000 37518.2622 7231.7910 72993.3004 300.1157 65761.5094 73070.4998 298.8489 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 7494.5768 10030.1449 5962.7768 3588.2312 -54.4345 1316.1354 0.0000 37518.9170 7076.4276 72932.7751 293.6682 65856.3475 73003.2586 298.4918 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 7441.1898 10062.0340 5923.7974 3601.4817 -54.8272 1310.9695 0.0000 37537.2160 7156.6334 72978.4945 296.9967 65821.8611 73048.3884 298.5434 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 7487.5237 9941.7906 5947.8621 3656.8601 -55.3213 1290.1489 0.0000 37527.1168 7228.0732 73024.0541 299.9614 65795.9809 73097.7092 298.8474 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 7439.8748 9927.7564 5973.3590 3610.0439 -52.5840 1242.4842 0.0000 37528.9771 7196.3324 72866.2437 298.6442 65669.9113 72944.4705 297.4234 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 7432.0486 9923.1546 5951.4505 3617.7966 -53.0398 1323.6440 0.0000 37527.6037 7216.3969 72939.0551 299.4768 65722.6582 73012.1065 297.5247 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 7476.7754 10047.9208 5986.4968 3626.2661 -54.8237 1229.1396 0.0000 37538.7935 7147.8952 72998.4637 296.6340 65850.5685 73071.5095 298.1027 TMD 99000 Domain: 1 1.17545 2.69022 TMD 99000 Domain: 2 1.17545 2.78678 TMD 99000 Domain: 3 1.17545 3.08003 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: 2178.69, 0.0217567/step Wall: 2189.04, 0.0218406/step, 0.624884 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 7492.5518 9909.7422 6044.0636 3666.3509 -54.7337 1289.6825 0.0000 37546.8101 7174.1803 73068.6479 297.7249 65894.4676 73142.6728 300.0476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE domain-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 7514.3480 9795.4956 6002.9087 3634.6346 -55.0249 1320.8463 0.0000 37561.2306 7297.7562 73072.1951 302.8532 65774.4389 73143.0784 299.3471 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 7519.2157 9944.4835 5987.6880 3628.8558 -54.2888 1305.9680 0.0000 37553.2534 7190.0142 73075.1899 298.3820 65885.1757 73148.7268 299.9113 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 7531.4404 10012.2723 5989.9981 3588.8908 -55.6232 1275.6511 0.0000 37537.3833 7202.8874 73082.9002 298.9162 65880.0129 73154.5601 299.7543 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 7515.5309 9918.5518 5963.0676 3554.0461 -56.9260 1321.9570 0.0000 37522.6440 7183.9442 72922.8155 298.1301 65738.8713 72995.0151 298.2606 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 7509.3166 9922.1625 5949.1244 3631.5910 -57.6419 1243.7752 0.0000 37549.0697 7069.4594 72816.8570 293.3790 65747.3976 72881.9018 295.4656 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 7491.6844 9824.7907 6039.3685 3624.9618 -55.4270 1221.4407 0.0000 37554.5846 7146.7976 72848.2012 296.5885 65701.4036 72916.6020 295.5380 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 7448.9575 9946.6423 5947.3124 3616.9782 -54.7669 1273.1436 0.0000 37546.0180 7172.7687 72897.0538 297.6663 65724.2851 72971.2351 296.6633 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 7469.5655 9937.2996 5941.6691 3626.9759 -52.6512 1268.6596 0.0000 37536.8734 7274.9955 73003.3874 301.9086 65728.3919 73089.3418 297.9932 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 7468.7414 9941.6252 5930.9589 3611.2772 -54.0501 1384.5110 0.0000 37550.5248 7150.3353 72983.9237 296.7353 65833.5884 73047.3919 298.3240 TMD 100000 Domain: 1 1.16381 2.6511 TMD 100000 Domain: 2 1.16381 2.78369 TMD 100000 Domain: 3 1.16381 3.03509 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: 2200.43, 0.0217371/step Wall: 2210.86, 0.0218207/step, 0.618254 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 7465.8291 9983.5249 5990.5584 3595.7626 -54.7877 1325.7948 0.0000 37531.0766 7159.1655 72996.9242 297.1018 65837.7586 73064.3159 298.2562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE domain-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 7572.3220 10038.1863 5930.9691 3611.1825 -55.0319 1271.0902 0.0000 37530.9854 7143.5558 73043.2595 296.4540 65899.7037 73119.0639 298.2709 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 7510.1751 9940.0786 5929.7671 3574.1562 -55.5658 1329.0700 0.0000 37531.6977 7235.6342 72995.0130 300.2752 65759.3788 73069.7260 298.6245 LDB: ============= START OF LOAD BALANCING ============== 2217.54 LDB: ============== END OF LOAD BALANCING =============== 2217.54 LDB: =============== DONE WITH MIGRATION ================ 2217.54 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 7489.9987 10025.2683 6004.4442 3552.3066 -54.3840 1262.4067 0.0000 37545.8268 7138.0850 72963.9521 296.2269 65825.8671 73035.8712 297.5395 LDB: ============= START OF LOAD BALANCING ============== 2219.74 LDB: ============== END OF LOAD BALANCING =============== 2219.74 LDB: =============== DONE WITH MIGRATION ================ 2219.74 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 7461.6434 9987.8510 6016.1893 3543.8312 -53.1672 1279.7141 0.0000 37585.8675 7162.1084 72984.0377 297.2239 65821.9293 73048.3732 297.3986 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 7540.9463 9973.9949 5997.5019 3561.6401 -56.3516 1247.8651 0.0000 37595.5502 7191.3011 73052.4481 298.4354 65861.1470 73116.7190 298.1546 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 7440.5990 9954.2296 6022.8197 3622.1269 -54.6159 1222.2545 0.0000 37576.0032 7296.6228 73080.0398 302.8062 65783.4170 73153.5795 299.6523 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 7548.1140 9954.7743 5991.7385 3579.9191 -56.0169 1373.8025 0.0000 37515.8145 7139.0323 73047.1783 296.2662 65908.1460 73121.5740 299.0900 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 7522.7287 9941.2719 5972.9478 3597.7360 -54.0517 1380.8971 0.0000 37521.3284 7134.4870 73017.3452 296.0776 65882.8581 73092.3063 298.9820 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 7460.1163 9927.9629 5971.1561 3598.2134 -55.5002 1385.3715 0.0000 37506.7487 7157.0152 72951.0839 297.0125 65794.0687 73030.8652 297.8685 TMD 101000 Domain: 1 1.15217 2.68205 TMD 101000 Domain: 2 1.15217 2.81563 TMD 101000 Domain: 3 1.15217 3.04022 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: 2222.21, 0.0217826/step Wall: 2232.78, 0.0219195/step, 0.614963 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 7484.1142 9978.6234 5999.2472 3571.2415 -54.3818 1281.6145 0.0000 37540.7262 7180.3903 72981.5755 297.9826 65801.1852 73054.2881 298.5420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE domain-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 7468.9318 10062.5949 5920.0786 3509.5207 -54.3834 1360.1609 0.0000 37544.3367 7167.1870 72978.4272 297.4347 65811.2402 73049.5160 298.8320 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 7499.5169 9903.5187 5935.4511 3661.3746 -55.6411 1338.6092 0.0000 37516.6147 7157.2141 72956.6581 297.0208 65799.4440 73027.9340 298.2302 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 7458.5491 9903.9373 5997.7667 3635.4599 -55.3729 1363.9565 0.0000 37508.0908 7199.7130 73012.1003 298.7845 65812.3873 73084.6324 298.4715 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 7541.0083 9961.7068 5968.3414 3592.7054 -54.9159 1278.5015 0.0000 37507.9451 7274.7416 73070.0343 301.8981 65795.2927 73144.1778 299.8103 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 7488.6061 10157.6150 5901.1252 3524.1142 -54.5917 1339.8524 0.0000 37492.5287 7288.9256 73138.1755 302.4867 65849.2499 73215.4913 300.2820 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 7593.9253 10052.9932 5961.6700 3625.0981 -54.4813 1265.4170 0.0000 37486.9474 7146.5102 73078.0799 296.5766 65931.5697 73151.2993 302.1030 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 7476.0093 10042.3770 5959.1118 3552.8624 -54.9894 1308.2243 0.0000 37529.2329 7240.2228 73053.0511 300.4656 65812.8283 73124.9957 299.5510 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 7555.4451 10001.2947 5959.2181 3557.6171 -55.1674 1331.3680 0.0000 37508.0893 7168.1480 73026.0129 297.4745 65857.8648 73096.9727 299.8076 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 7477.9951 9981.6817 5987.9360 3651.3462 -54.7280 1279.3869 0.0000 37513.5026 7146.4530 72983.5733 296.5742 65837.1203 73059.6066 299.5388 TMD 102000 Domain: 1 1.14054 2.69333 TMD 102000 Domain: 2 1.14054 2.79856 TMD 102000 Domain: 3 1.14054 3.06149 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: 2243.97, 0.0217577/step Wall: 2254.62, 0.0218457/step, 0.606825 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 7397.8044 9927.1472 6001.0825 3632.0079 -54.8881 1338.8237 0.0000 37505.2561 7205.7994 72953.0330 299.0370 65747.2337 73026.2977 298.3948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE domain-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 7510.9946 10100.9657 5959.1120 3517.7986 -54.9273 1255.8874 0.0000 37512.9109 7145.4307 72948.1726 296.5318 65802.7419 73017.6567 298.8636 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 7613.6035 10015.5213 5948.4634 3505.5740 -53.0777 1230.8544 0.0000 37513.6524 7171.7238 72946.3151 297.6229 65774.5913 73018.5944 297.6182 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 7522.7236 9972.7801 5977.0143 3552.5502 -54.1028 1292.9042 0.0000 37508.5122 7142.3812 72914.7629 296.4052 65772.3818 72986.8031 297.7411 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 7592.6152 10052.0678 5926.0632 3514.6168 -56.0231 1296.1259 0.0000 37503.9407 7118.3633 72947.7698 295.4085 65829.4066 73012.4516 296.5123 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 7507.7021 10058.9879 5998.0124 3564.5674 -54.8285 1323.9879 0.0000 37480.9095 7026.5435 72905.8822 291.5980 65879.3387 72971.9609 297.4006 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 7427.0805 10000.5051 6040.3154 3541.5604 -55.6253 1227.3155 0.0000 37498.4450 7198.3080 72877.9047 298.7262 65679.5966 72958.4179 297.2990 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 7476.1714 10015.2701 6045.7929 3576.9746 -54.8879 1288.7915 0.0000 37489.3101 7140.7025 72978.1251 296.3356 65837.4226 73049.0302 296.9578 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 7458.8859 9954.9903 6024.5028 3576.1995 -54.1546 1390.8287 0.0000 37484.0283 7224.2940 73059.5749 299.8046 65835.2809 73129.8858 300.0759 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 7516.8386 9968.9621 5978.0815 3598.7218 -55.4648 1355.5034 0.0000 37496.6037 7175.3058 73034.5521 297.7716 65859.2463 73107.3090 298.9293 TMD 103000 Domain: 1 1.1289 2.68773 TMD 103000 Domain: 2 1.1289 2.79358 TMD 103000 Domain: 3 1.1289 3.02539 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: 2265.76, 0.0217917/step Wall: 2276.5, 0.021877/step, 0.601618 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 7505.4112 9884.9930 5970.1525 3638.9274 -56.9607 1313.8587 0.0000 37529.4719 7160.8666 72946.7206 297.1724 65785.8540 73015.7440 298.1183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE domain-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 7464.1275 10056.2004 5932.3341 3609.3853 -55.8143 1368.9392 0.0000 37512.9773 7163.8146 73051.9642 297.2947 65888.1496 73120.5109 298.7902 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 7556.9938 9974.8657 5978.2653 3561.5179 -56.6504 1300.5105 0.0000 37518.4445 7181.6725 73015.6198 298.0358 65833.9474 73088.4704 299.9428 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 7476.9520 9954.2918 5969.7707 3573.0446 -56.3045 1294.2483 0.0000 37507.5266 7249.9156 72969.4452 300.8678 65719.5296 73040.4350 297.9452 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 7610.4561 9972.0896 5957.4601 3573.8677 -54.9087 1206.7145 0.0000 37529.9642 7233.7182 73029.3617 300.1957 65795.6435 73108.1778 300.1551 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 7528.3469 9955.3716 6022.3736 3606.0397 -54.3187 1293.4945 0.0000 37497.2355 7148.7497 72997.2926 296.6695 65848.5429 73069.9895 300.3240 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 7539.4561 9876.7243 5956.8489 3632.6325 -55.9979 1331.3823 0.0000 37512.7030 7226.6457 73020.3948 299.9022 65793.7492 73089.8595 300.1465 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 7536.0063 9904.6358 5993.7893 3643.6950 -56.9756 1316.2117 0.0000 37503.2169 7224.2336 73064.8130 299.8021 65840.5794 73135.7100 300.2316 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 7595.0806 10003.7812 5992.9531 3541.2028 -56.3812 1357.5203 0.0000 37510.1638 7198.6963 73143.0169 298.7423 65944.3206 73214.4603 301.6480 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 7487.1053 9854.9786 5992.5061 3647.2409 -56.5044 1454.9806 0.0000 37491.6205 7221.6125 73093.5402 299.6933 65871.9277 73168.0281 300.9109 TMD 104000 Domain: 1 1.11726 2.67493 TMD 104000 Domain: 2 1.11726 2.80767 TMD 104000 Domain: 3 1.11726 3.06684 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: 2287.53, 0.0217711/step Wall: 2298.37, 0.021869/step, 0.595323 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 7482.5510 10071.0926 5973.9144 3600.9842 -57.1713 1348.0837 0.0000 37472.7021 7194.0104 73086.1672 298.5478 65892.1567 73152.4025 301.3647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE domain-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 7451.9884 9976.1515 6008.4852 3570.1951 -56.3327 1345.6145 0.0000 37491.4901 7223.1499 73010.7419 299.7571 65787.5920 73084.4633 300.8730 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 7494.5270 9992.2403 5994.7286 3587.7528 -55.5041 1334.6228 0.0000 37487.5950 7220.6374 73056.5998 299.6528 65835.9624 73125.8704 299.4929 LDB: ============= START OF LOAD BALANCING ============== 2305.04 LDB: ============== END OF LOAD BALANCING =============== 2305.04 LDB: =============== DONE WITH MIGRATION ================ 2305.04 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 7577.2520 9883.1640 5989.5218 3619.1258 -55.5729 1248.2161 0.0000 37484.1865 7303.1580 73049.0512 303.0774 65745.8932 73120.3669 301.4694 LDB: ============= START OF LOAD BALANCING ============== 2307.24 LDB: ============== END OF LOAD BALANCING =============== 2307.24 LDB: =============== DONE WITH MIGRATION ================ 2307.24 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 7608.1043 10001.0217 5968.5989 3545.7937 -56.5101 1258.9841 0.0000 37475.4959 7278.9514 73080.4400 302.0728 65801.4886 73152.7523 301.0775 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 7481.8121 9992.7318 6030.7755 3653.8012 -55.9470 1311.8214 0.0000 37460.0459 7165.3237 73040.3647 297.3573 65875.0410 73119.5033 300.1813 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 7500.1133 10064.1412 5967.3378 3619.1328 -55.3629 1340.5117 0.0000 37486.0567 7160.7068 73082.6373 297.1657 65921.9306 73146.9348 300.3938 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 7491.8259 9992.4144 5964.4361 3624.4891 -55.7142 1336.5353 0.0000 37498.7547 7203.9257 73056.6670 298.9593 65852.7413 73127.8980 299.5142 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 7383.9693 10065.0045 5932.3278 3667.6516 -54.9260 1296.1685 0.0000 37517.3244 7207.0563 73014.5765 299.0892 65807.5202 73091.8006 299.1510 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 7420.6135 9917.3598 5963.9674 3625.3950 -55.0944 1470.5266 0.0000 37523.2110 7047.3328 72913.3116 292.4608 65865.9788 72979.6698 297.3968 TMD 105000 Domain: 1 1.10562 2.66251 TMD 105000 Domain: 2 1.10562 2.78694 TMD 105000 Domain: 3 1.10562 3.07506 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: 2309.3, 0.0217732/step Wall: 2320.24, 0.0218752/step, 0.589416 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 7526.1743 9970.6299 5957.0347 3558.9948 -55.9153 1315.6435 0.0000 37537.8422 7068.7684 72879.1724 293.3503 65810.4040 72948.3341 296.4617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE domain-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 7465.6231 10021.3937 5979.1071 3519.9457 -55.7722 1324.9765 0.0000 37543.5817 7123.9362 72922.7918 295.6398 65798.8555 72996.5458 295.6467 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 7538.1394 9939.2848 5938.5604 3593.1700 -55.1726 1296.4739 0.0000 37548.3935 7056.4883 72855.3377 292.8407 65798.8494 72926.1380 296.3734 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 7612.0983 9929.0439 5951.5598 3632.7369 -55.8842 1250.1036 0.0000 37541.8045 7074.5389 72936.0016 293.5898 65861.4627 73003.0275 296.7979 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 7375.0501 10018.1983 6015.4007 3597.9513 -54.8430 1299.1438 0.0000 37548.4730 7154.2719 72953.6460 296.8987 65799.3741 73024.5800 297.3359 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 7397.1908 9934.5450 5974.0178 3636.7115 -53.1650 1346.4756 0.0000 37534.4989 7175.2450 72945.5197 297.7691 65770.2747 73018.8865 296.9907 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 7512.2699 9980.9439 5985.7681 3610.7178 -55.1488 1349.2837 0.0000 37528.0837 7023.0479 72934.9660 291.4529 65911.9181 73001.6221 297.6403 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 7544.7635 9959.0556 5941.5942 3621.5755 -55.4076 1282.8724 0.0000 37519.0235 7136.3557 72949.8328 296.1552 65813.4770 73034.5216 297.8325 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 7541.3774 9814.6896 5932.4018 3643.9188 -55.6798 1359.3171 0.0000 37526.1500 7235.2300 72997.4048 300.2584 65762.1748 73067.0458 299.4949 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 7525.2558 9917.2332 5945.1288 3666.1494 -55.3485 1283.6776 0.0000 37543.7788 7150.1819 72976.0572 296.7289 65825.8753 73047.5100 300.2218 TMD 106000 Domain: 1 1.09398 2.68504 TMD 106000 Domain: 2 1.09398 2.78879 TMD 106000 Domain: 3 1.09398 3.05418 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: 2331.05, 0.0217464/step Wall: 2342.08, 0.0218314/step, 0.582171 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 7433.1127 9999.7530 5960.2803 3495.1767 -54.9089 1417.1207 0.0000 37565.2944 7160.5366 72976.3655 297.1587 65815.8289 73049.2323 298.0355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE domain-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 7497.3783 10066.2966 5967.5426 3543.5603 -52.5320 1184.4773 0.0000 37544.5928 7159.4370 72910.7530 297.1130 65751.3159 72985.7473 297.7776 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 7406.9088 9977.8245 5944.8299 3530.5492 -55.5337 1332.2399 0.0000 37507.6840 7275.0039 72919.5065 301.9090 65644.5026 72998.9532 297.4133 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 7466.2715 9961.1809 6013.5844 3588.8160 -55.8679 1303.2888 0.0000 37552.5821 7195.8024 73025.6583 298.6222 65829.8558 73093.3494 299.3195 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 7524.8190 9978.7721 5925.8262 3582.9306 -57.2483 1233.0032 0.0000 37547.2877 7222.7739 72958.1643 299.7415 65735.3904 73030.2609 297.5761 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 7428.4377 9970.7990 5988.0933 3533.9579 -56.8465 1409.1243 0.0000 37525.7591 7158.7056 72958.0304 297.0827 65799.3248 73025.1689 296.9843 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 7528.5507 9967.7951 5973.8732 3534.8831 -56.1524 1264.3957 0.0000 37536.1972 7171.0191 72920.5618 297.5937 65749.5427 72994.8227 298.4405 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 7394.9876 10055.4516 5958.1063 3620.6901 -53.6218 1253.7864 0.0000 37552.1589 7122.9087 72904.4677 295.5971 65781.5591 72974.0425 298.1990 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 7347.0876 9922.9801 5997.1588 3629.3694 -53.5790 1386.5388 0.0000 37535.0931 7146.3425 72910.9914 296.5696 65764.6488 72974.8875 296.8302 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 7526.1715 9940.1659 5940.2282 3603.8447 -55.9096 1244.3332 0.0000 37539.7435 7196.7533 72935.3306 298.6616 65738.5773 73010.3893 296.9186 TMD 107000 Domain: 1 1.08235 2.72643 TMD 107000 Domain: 2 1.08235 2.78144 TMD 107000 Domain: 3 1.08235 3.05284 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: 2352.84, 0.0217947/step Wall: 2363.96, 0.0218803/step, 0.577395 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 7513.3366 9931.0018 5961.4660 3628.3096 -56.2040 1321.7923 0.0000 37529.6708 7143.5515 72972.9245 296.4538 65829.3730 73042.7829 298.4687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE domain-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 7429.4689 9911.0069 5983.4734 3660.8342 -56.8312 1286.8073 0.0000 37532.0982 7119.4453 72866.3031 295.4534 65746.8578 72939.5476 297.1587 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 7403.4596 10008.4417 5928.7999 3593.8090 -55.0014 1258.0104 0.0000 37542.7298 7186.4151 72866.6640 298.2326 65680.2490 72942.6897 296.3613 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 7516.2657 9991.6243 5922.8110 3570.6511 -56.0249 1250.8525 0.0000 37541.3586 7155.7114 72893.2497 296.9584 65737.5383 72969.4467 296.5464 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 7474.9162 9913.3601 5986.4152 3576.6828 -55.5615 1401.9575 0.0000 37519.5417 7027.9478 72845.2598 291.6563 65817.3120 72912.3907 296.7230 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 7477.8095 10055.9158 5951.0637 3585.5816 -53.9182 1370.2524 0.0000 37500.4778 7163.7090 73050.8916 297.2903 65887.1826 73123.3209 297.2686 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 7499.9423 10030.7392 5984.3455 3641.9262 -54.1671 1321.6415 0.0000 37477.2217 7232.6292 73134.2786 300.1505 65901.6493 73207.4350 300.6595 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 7455.6030 10066.7173 6000.7383 3595.0688 -54.3222 1301.0488 0.0000 37517.4278 7249.8881 73132.1699 300.8667 65882.2818 73199.7910 301.3076 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 7528.9222 9931.0994 6032.3167 3634.8308 -53.6566 1344.1801 0.0000 37535.2054 7209.6586 73162.5567 299.1972 65952.8981 73235.0807 301.9179 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 7532.0480 10026.0968 5970.5450 3574.2117 -52.2861 1385.9792 0.0000 37525.6702 7217.6305 73179.8954 299.5280 65962.2649 73254.3329 302.3005 TMD 108000 Domain: 1 1.07071 2.66358 TMD 108000 Domain: 2 1.07071 2.78889 TMD 108000 Domain: 3 1.07071 3.057 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: 2374.64, 0.0217942/step Wall: 2385.86, 0.0219067/step, 0.572007 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 7531.5079 9949.2797 5943.3994 3622.0300 -53.1136 1354.8398 0.0000 37522.9907 7338.5376 73209.4716 304.5456 65870.9340 73278.6427 301.9520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE domain-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 7429.1006 9988.8210 6027.5456 3615.1882 -54.7388 1348.2987 0.0000 37520.7226 7272.3917 73147.3296 301.8006 65874.9379 73213.8492 302.3710 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 7574.7518 10020.3529 5974.8562 3634.0753 -52.1260 1256.6819 0.0000 37535.1551 7199.3059 73143.0531 298.7676 65943.7472 73222.4423 300.8201 LDB: ============= START OF LOAD BALANCING ============== 2392.54 LDB: ============== END OF LOAD BALANCING =============== 2392.54 LDB: =============== DONE WITH MIGRATION ================ 2392.54 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 7554.9575 9900.1162 5953.4955 3656.3239 -53.3480 1257.6829 0.0000 37543.2414 7220.7882 73033.2575 299.6591 65812.4692 73109.4402 299.5332 LDB: ============= START OF LOAD BALANCING ============== 2394.74 LDB: ============== END OF LOAD BALANCING =============== 2394.74 LDB: =============== DONE WITH MIGRATION ================ 2394.74 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 7503.8543 9920.3454 6015.6955 3574.5961 -54.4652 1349.6944 0.0000 37567.1542 7193.9130 73070.7877 298.5438 65876.8747 73147.4618 299.3782 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 7431.4110 10067.1292 6000.2620 3588.8663 -52.3589 1353.8215 0.0000 37548.2580 7174.6793 73112.0684 297.7456 65937.3891 73180.9187 300.7682 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 7445.2247 9900.0400 5939.7388 3655.4772 -55.3786 1386.3565 0.0000 37546.7103 7209.4769 73027.6458 299.1897 65818.1689 73105.6732 298.5422 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 7448.2146 9926.0074 5953.3312 3620.9779 -54.7859 1368.8118 0.0000 37542.7117 7196.9795 73002.2480 298.6710 65805.2685 73080.6075 298.2196 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 7444.9728 10039.7699 6007.5612 3591.9937 -55.8924 1340.2191 0.0000 37534.7469 7155.5562 73058.9273 296.9520 65903.3711 73125.3100 298.5061 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 7476.4689 9993.1830 5931.8828 3649.1820 -54.3378 1365.4652 0.0000 37519.8118 7246.2526 73127.9085 300.7158 65881.6559 73206.7043 300.3678 TMD 109000 Domain: 1 1.05907 2.65444 TMD 109000 Domain: 2 1.05907 2.78474 TMD 109000 Domain: 3 1.05907 3.01738 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: 2396.46, 0.0218181/step Wall: 2407.77, 0.0219055/step, 0.565891 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 7531.8852 10020.2882 5978.7982 3574.0167 -54.8670 1381.2984 0.0000 37510.1129 7234.9909 73176.5235 300.2485 65941.5326 73248.8706 300.8205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE domain-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 7491.0940 9993.3295 5935.2545 3621.6184 -51.5132 1366.5067 0.0000 37507.5675 7240.3521 73104.2094 300.4710 65863.8573 73173.4205 300.2984 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 7520.5247 10071.2306 6022.9800 3514.0513 -53.1050 1369.0195 0.0000 37501.0090 7242.1954 73187.9055 300.5475 65945.7101 73262.8529 300.6563 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 7460.3282 10067.5337 5972.0346 3638.3521 -53.7258 1309.8924 0.0000 37508.2046 7209.0175 73111.6372 299.1706 65902.6197 73174.9605 300.7663 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 7459.4759 10058.8185 5978.9811 3616.6082 -54.8968 1242.4437 0.0000 37524.7798 7125.7171 72951.9276 295.7137 65826.2105 73030.7573 299.4526 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 7429.4032 10009.4550 5981.9553 3600.0886 -55.8699 1386.7228 0.0000 37512.5153 7171.4862 73035.7565 297.6131 65864.2702 73108.5401 297.8545 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 7503.9344 9964.2672 5995.0098 3560.1560 -55.4907 1306.5829 0.0000 37536.7924 7184.5687 72995.8207 298.1560 65811.2520 73074.0710 298.5015 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 7574.3684 9982.5624 5940.7892 3574.9229 -54.8265 1375.5482 0.0000 37531.8449 7181.3095 73106.5191 298.0207 65925.2096 73171.9735 299.5172 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 7511.7159 9910.1744 5956.1353 3656.4320 -54.1586 1379.7849 0.0000 37497.8105 7302.7741 73160.6686 303.0614 65857.8945 73234.7953 301.4478 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 7498.7288 9999.1521 5965.0304 3475.5080 -55.9826 1330.2049 0.0000 37559.9676 7301.4985 73074.1077 303.0085 65772.6093 73156.3674 300.8333 TMD 110000 Domain: 1 1.04743 2.66014 TMD 110000 Domain: 2 1.04743 2.75377 TMD 110000 Domain: 3 1.04743 3.03486 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: 2418.29, 0.0218314/step Wall: 2429.68, 0.0219159/step, 0.560072 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 7429.8552 10016.7389 5950.7526 3609.2108 -56.3976 1386.5732 0.0000 37575.5986 7176.4014 73088.7329 297.8170 65912.3315 73154.8988 299.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE domain-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 7517.3546 9992.6071 6022.7772 3630.2007 -54.5596 1277.6124 0.0000 37549.9726 7122.3866 73058.3516 295.5755 65935.9650 73135.5871 299.2450 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 7440.0736 9989.9245 5946.6379 3595.8469 -55.6084 1402.9669 0.0000 37542.5416 7258.4849 73120.8678 301.2235 65862.3829 73191.1855 298.9693 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 7380.7123 10002.6365 5983.7794 3688.4738 -55.8443 1304.4422 0.0000 37585.6782 7174.6956 73064.5735 297.7463 65889.8780 73145.4248 298.9118 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 7478.0528 9936.1635 5969.1881 3587.7967 -55.9528 1305.1521 0.0000 37583.3216 7334.7374 73138.4594 304.3879 65803.7220 73218.7782 299.6256 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 7561.1301 9881.8004 5978.8360 3618.2649 -54.3765 1279.6296 0.0000 37581.8382 7158.2390 73005.3617 297.0633 65847.1227 73080.3746 299.4828 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 7525.6156 9886.6029 5977.5502 3618.1177 -52.4630 1338.6513 0.0000 37560.6009 7184.4924 73039.1681 298.1528 65854.6756 73112.0824 299.0144 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 7464.0524 9910.8419 5998.9510 3638.3494 -52.9102 1436.1224 0.0000 37542.1404 7156.2411 73093.7884 296.9804 65937.5473 73162.2831 299.2940 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 7391.7526 9980.0692 5922.7615 3660.5249 -54.1382 1313.0712 0.0000 37534.1236 7253.7983 73001.9631 301.0290 65748.1648 73083.8638 299.0424 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 7448.0165 9946.9823 5986.9042 3652.7165 -53.2365 1402.1753 0.0000 37527.7005 7118.0202 73029.2791 295.3943 65911.2589 73093.8704 297.7625 TMD 111000 Domain: 1 1.03579 2.66553 TMD 111000 Domain: 2 1.03579 2.77353 TMD 111000 Domain: 3 1.03579 3.01323 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: 2440.08, 0.0217945/step Wall: 2451.58, 0.0218962/step, 0.553486 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 7554.8688 9944.9846 5961.9793 3607.7188 -53.6142 1268.5642 0.0000 37555.9222 7246.0431 73086.4667 300.7071 65840.4236 73159.9111 298.4142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE domain-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 7418.3469 9997.7135 5988.7229 3612.2653 -54.1105 1379.0797 0.0000 37571.0928 7176.1931 73089.3037 297.8084 65913.1106 73156.5837 299.1702 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 7427.7235 9910.7245 6005.3194 3684.7058 -53.3384 1325.0373 0.0000 37559.6407 7292.8330 73152.6457 302.6489 65859.8127 73221.4428 300.3876 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 7519.9911 10017.3684 5960.5593 3561.2479 -52.8040 1343.8198 0.0000 37545.4830 7277.8553 73173.5208 302.0273 65895.6654 73242.5895 300.3225 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 7430.7494 9832.9732 6003.4080 3674.5933 -54.0089 1350.6459 0.0000 37553.8849 7338.0940 73130.3399 304.5272 65792.2459 73204.7323 300.7888 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 7486.8866 9975.1042 5988.0343 3540.5228 -54.8206 1330.1153 0.0000 37565.7503 7267.9961 73099.5890 301.6182 65831.5929 73175.4056 299.3308 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 7565.5331 9950.0927 5994.6360 3583.1703 -53.8985 1290.6249 0.0000 37530.3745 7245.7459 73106.2789 300.6948 65860.5330 73177.7114 298.8267 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 7540.1534 9928.8660 5959.1389 3635.0013 -53.0918 1375.1139 0.0000 37509.7396 7293.1052 73188.0266 302.6602 65894.9214 73269.9914 300.8162 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 7398.4159 10056.7965 5958.3647 3647.9682 -53.8198 1436.5712 0.0000 37510.2974 7282.4416 73237.0356 302.2177 65954.5940 73308.6605 302.1058 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 7472.8481 10098.7286 5927.7965 3620.7719 -55.2371 1362.9356 0.0000 37527.7653 7216.9381 73172.5470 299.4993 65955.6089 73245.0651 301.1410 TMD 112000 Domain: 1 1.02415 2.64254 TMD 112000 Domain: 2 1.02415 2.76035 TMD 112000 Domain: 3 1.02415 3.02117 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: 2461.92, 0.0218395/step Wall: 2473.52, 0.0219378/step, 0.548444 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 7436.4717 10094.1564 6008.4854 3576.6021 -55.3310 1394.0998 0.0000 37545.7847 7159.6422 73159.9114 297.1215 66000.2692 73232.8269 300.4629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE domain-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 7547.3205 9970.2965 5953.7835 3643.6065 -54.6668 1357.7582 0.0000 37538.6190 7101.5046 73058.2220 294.7089 65956.7174 73125.5886 300.7512 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 7538.2438 10133.9135 5969.0759 3562.3167 -52.8096 1279.3055 0.0000 37525.7971 7166.9553 73122.7982 297.4250 65955.8429 73196.1715 298.8666 LDB: ============= START OF LOAD BALANCING ============== 2480.19 LDB: ============== END OF LOAD BALANCING =============== 2480.19 LDB: =============== DONE WITH MIGRATION ================ 2480.19 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 7588.3955 9949.1207 5884.5217 3636.6916 -51.0903 1338.9229 0.0000 37528.8849 7224.1702 73099.6173 299.7994 65875.4471 73167.2002 300.0353 LDB: ============= START OF LOAD BALANCING ============== 2482.39 LDB: ============== END OF LOAD BALANCING =============== 2482.39 LDB: =============== DONE WITH MIGRATION ================ 2482.39 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 7531.4357 10017.2749 5968.3761 3613.8691 -54.1266 1299.7020 0.0000 37564.1791 7134.0804 73074.7906 296.0607 65940.7102 73146.4444 299.7352 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 7558.6489 10016.9180 5997.3814 3608.0345 -54.7273 1317.2695 0.0000 37522.3080 7218.7235 73184.5564 299.5734 65965.8329 73254.4016 300.8909 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 7523.5710 9927.7445 5981.2351 3572.1877 -51.7004 1347.2409 0.0000 37532.4800 7249.7810 73082.5398 300.8623 65832.7587 73154.8889 300.2369 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 7519.9598 10086.1913 5996.5073 3586.9106 -52.9971 1290.9935 0.0000 37541.9279 7233.0275 73202.5208 300.1670 65969.4933 73280.7699 299.2847 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 7460.0654 9937.0712 6000.0161 3670.7740 -53.6361 1381.4768 0.0000 37541.6290 7267.6471 73205.0435 301.6037 65937.3964 73262.7896 300.5040 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 7420.0143 10000.2868 5982.1416 3653.4855 -53.4553 1412.5638 0.0000 37523.2530 7210.0017 73148.2914 299.2114 65938.2897 73214.2642 302.6949 TMD 113000 Domain: 1 1.01252 2.66243 TMD 113000 Domain: 2 1.01252 2.74749 TMD 113000 Domain: 3 1.01252 3.02756 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: 2483.75, 0.0218313/step Wall: 2495.43, 0.0219146/step, 0.541777 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 7556.5134 9902.9969 6005.3190 3668.0117 -52.0947 1370.4199 0.0000 37525.7185 7235.1650 73212.0496 300.2557 65976.8847 73280.1112 299.9406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE domain-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 7488.9245 10059.3011 5958.7087 3608.1003 -52.4423 1292.9579 0.0000 37546.7054 7310.1664 73212.4219 303.3682 65902.2556 73283.2139 302.2287 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 7420.0822 9927.4669 5941.1071 3638.6803 -52.3094 1359.3536 0.0000 37549.4382 7400.9200 73184.7389 307.1345 65783.8189 73261.5793 300.8901 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 7515.7872 10154.9208 5959.9442 3515.7702 -52.6095 1286.9661 0.0000 37565.1715 7197.2366 73143.1869 298.6817 65945.9504 73219.0647 302.6000 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 7448.5040 10008.5457 5932.8677 3612.7664 -52.8337 1354.5586 0.0000 37568.1174 7297.2335 73169.7595 302.8315 65872.5260 73241.6901 301.5262 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 7532.5856 10144.0983 6001.8009 3554.3765 -52.9984 1214.1701 0.0000 37541.4651 7275.1011 73210.5992 301.9130 65935.4981 73289.3064 301.3692 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 7453.4405 10034.5523 5978.6120 3581.2657 -52.4205 1400.9787 0.0000 37529.0740 7237.0011 73162.5039 300.3319 65925.5028 73239.5750 301.3409 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 7493.2251 9921.3419 5958.8664 3659.8787 -52.8475 1362.4411 0.0000 37544.7608 7283.3877 73171.0542 302.2569 65887.6665 73248.4009 301.5553 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 7445.7129 9994.9311 5931.3270 3634.0751 -52.2219 1435.6330 0.0000 37563.4374 7238.6795 73191.5741 300.4016 65952.8946 73258.2938 301.4020 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 7344.3640 10016.8841 5933.3962 3611.8025 -52.0605 1360.5609 0.0000 37568.7996 7360.1569 73143.9037 305.4428 65783.7467 73229.7438 301.7304 TMD 114000 Domain: 1 1.00088 2.65462 TMD 114000 Domain: 2 1.00088 2.74378 TMD 114000 Domain: 3 1.00088 3.01929 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: 2505.58, 0.0218308/step Wall: 2517.44, 0.02201/step, 0.538022 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 7409.3829 9926.8636 5968.2027 3668.9465 -52.2914 1403.3346 0.0000 37578.0554 7194.4144 73096.9087 298.5646 65902.4943 73175.7463 299.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE domain-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 7540.7998 10105.0057 5890.0743 3562.0592 -51.1820 1315.4387 0.0000 37566.3082 7129.8041 73058.3080 295.8833 65928.5039 73130.7886 298.0764 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 7504.5790 10018.6931 5950.8498 3593.0787 -53.3158 1313.9432 0.0000 37585.8714 7161.2020 73074.9012 297.1863 65913.6992 73146.8572 298.8551 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 7500.2244 9974.1143 5957.5093 3608.4569 -52.7572 1296.1957 0.0000 37568.8786 7227.4634 73080.0854 299.9361 65852.6220 73157.3207 299.7130 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 7500.8591 10054.8142 5940.1948 3557.1506 -51.4859 1435.1870 0.0000 37572.9249 7124.0349 73133.6797 295.6439 66009.6448 73201.4353 299.6225 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 7480.3615 9965.2027 5961.6888 3567.8902 -52.5602 1382.0944 0.0000 37569.0685 7357.9214 73231.6673 305.3500 65873.7459 73306.8791 301.6702 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 7472.8690 9995.0984 5958.7155 3523.6694 -53.7689 1410.6872 0.0000 37574.4003 7290.9918 73172.6625 302.5725 65881.6707 73247.4443 300.8039 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 7492.5932 10086.8247 5946.0360 3598.1530 -54.5059 1314.5415 0.0000 37571.9507 7265.1396 73220.7328 301.4996 65955.5932 73290.4696 301.0907 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 7547.8841 9965.5219 5977.6150 3593.9548 -53.2979 1323.5474 0.0000 37562.1835 7300.0948 73217.5036 302.9503 65917.4088 73298.5494 300.4672 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 7500.9750 9905.5252 5999.3766 3631.6091 -52.8792 1286.2415 0.0000 37576.3290 7333.6421 73180.8192 304.3425 65847.1771 73260.8519 301.4566 TMD 115000 Domain: 1 0.98924 2.6529 TMD 115000 Domain: 2 0.98924 2.76408 TMD 115000 Domain: 3 0.98924 3.01075 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: 2527.4, 0.0218148/step Wall: 2539.36, 0.0219141/step, 0.529591 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 7546.4031 9992.7145 5972.8961 3572.5676 -53.9407 1373.1843 0.0000 37580.2532 7232.1418 73216.2199 300.1302 65984.0780 73285.7116 301.0810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE domain-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 7452.7428 9992.4142 5978.1444 3599.7461 -53.7455 1428.7073 0.0000 37558.7438 7228.5263 73185.2796 299.9802 65956.7532 73253.8980 301.6125 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 7439.0926 10098.1168 5989.3269 3553.0318 -52.9749 1412.7228 0.0000 37565.5311 7132.9861 73137.8332 296.0153 66004.8471 73207.5262 299.8140 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 7465.9260 9946.1091 6037.5175 3652.9738 -52.0045 1264.3004 0.0000 37592.9139 7201.3430 73109.0792 298.8521 65907.7362 73180.0061 299.9005 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 7438.8465 9938.6316 5970.6220 3612.7472 -50.7930 1349.4150 0.0000 37572.3400 7281.8918 73113.7011 302.1948 65831.8093 73190.4464 299.4710 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 7500.1256 10168.4449 5982.4155 3558.0183 -52.5887 1232.0290 0.0000 37550.8077 7213.6620 73152.9142 299.3633 65939.2523 73230.9605 299.6895 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 7481.0126 10046.2119 5958.4027 3596.9897 -52.9817 1340.8154 0.0000 37522.6925 7192.3828 73085.5259 298.4803 65893.1431 73157.8678 301.8006 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 7409.6906 9993.5189 5977.1720 3601.2100 -52.8257 1415.1012 0.0000 37544.7568 7283.8505 73172.4742 302.2761 65888.6237 73243.4647 300.5401 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 7375.3356 10031.0251 5943.0684 3641.2906 -51.9093 1432.9203 0.0000 37559.1052 7284.4558 73215.2917 302.3012 65930.8359 73289.1455 300.7986 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 7480.2999 10102.7635 5980.8331 3669.2186 -53.0956 1388.7759 0.0000 37559.5161 7196.4101 73324.7217 298.6474 66128.3116 73392.6518 301.3713 TMD 116000 Domain: 1 0.977602 2.65819 TMD 116000 Domain: 2 0.977602 2.75432 TMD 116000 Domain: 3 0.977602 3.01185 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: 2549.2, 0.0218049/step Wall: 2561.25, 0.0218898/step, 0.522922 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 7618.3529 10095.0486 5983.0169 3539.2274 -53.1470 1241.3959 0.0000 37539.3737 7238.9651 73202.2335 300.4134 65963.2684 73280.3247 301.7714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE domain-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 7567.4512 10015.1900 5946.9360 3543.5105 -53.5736 1400.5385 0.0000 37542.7862 7291.4974 73254.3362 302.5935 65962.8387 73327.6885 301.8566 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 7573.2989 9980.5283 5938.9293 3588.6097 -54.6445 1403.7567 0.0000 37547.3440 7249.7911 73227.6136 300.8627 65977.8225 73303.9511 301.8664 LDB: ============= START OF LOAD BALANCING ============== 2567.91 LDB: ============== END OF LOAD BALANCING =============== 2567.91 LDB: =============== DONE WITH MIGRATION ================ 2567.91 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 7483.3091 9986.9952 5944.3002 3632.4865 -53.0583 1505.3536 0.0000 37529.5519 7232.3608 73261.2991 300.1393 66028.9383 73331.6269 301.2823 LDB: ============= START OF LOAD BALANCING ============== 2570.11 LDB: ============== END OF LOAD BALANCING =============== 2570.11 LDB: =============== DONE WITH MIGRATION ================ 2570.11 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 7393.7258 10095.8043 6008.6320 3618.8238 -53.4281 1333.3991 0.0000 37553.4069 7271.8041 73222.1679 301.7762 65950.3639 73305.2962 303.1021 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 7539.5090 9987.5413 5971.0488 3661.5491 -52.6309 1351.0201 0.0000 37522.5611 7213.6016 73194.2001 299.3608 65980.5986 73270.8362 300.5345 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 7592.3250 9994.6067 5976.4119 3653.9640 -53.4824 1243.0912 0.0000 37557.3460 7228.7433 73193.0057 299.9892 65964.2624 73266.9213 301.4864 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 7525.9587 10000.5781 5914.7275 3609.3486 -53.1620 1390.9946 0.0000 37550.6862 7260.7488 73199.8805 301.3174 65939.1317 73263.7905 301.7006 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 7572.8031 10047.6448 5983.6381 3552.6190 -52.4969 1383.6756 0.0000 37545.4952 7244.1894 73277.5682 300.6302 66033.3788 73353.0798 303.0875 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 7511.2046 9999.8062 5934.0794 3607.0918 -53.2296 1365.1394 0.0000 37552.4563 7342.8686 73259.4167 304.7253 65916.5481 73333.6631 303.1886 TMD 117000 Domain: 1 0.965964 2.65615 TMD 117000 Domain: 2 0.965964 2.73783 TMD 117000 Domain: 3 0.965964 3.03977 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: 2570.96, 0.0217593/step Wall: 2583.09, 0.0218438/step, 0.515755 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 7440.4192 10043.6026 5958.9056 3631.0602 -53.5633 1409.9162 0.0000 37560.8384 7216.4177 73207.5966 299.4777 65991.1788 73284.7642 301.5759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE domain-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 7437.4145 10014.9746 6021.2383 3569.7026 -54.3175 1394.8622 0.0000 37550.4376 7287.0792 73221.3917 302.4101 65934.3124 73295.0834 301.2914 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 7481.9854 10039.9469 6012.5295 3611.0816 -56.6170 1316.0330 0.0000 37552.7772 7223.1283 73180.8651 299.7562 65957.7367 73258.5112 300.7902 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 7513.4028 9971.1778 5958.9311 3618.3499 -56.1309 1402.4546 0.0000 37548.0894 7301.3843 73257.6591 303.0038 65956.2747 73329.6849 302.3234 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 7419.3015 9955.6695 6019.5617 3586.1593 -56.4440 1303.4114 0.0000 37592.1941 7370.4423 73190.2959 305.8696 65819.8535 73273.3756 300.9398 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 7512.5523 9839.5316 5983.5921 3641.0765 -54.6782 1305.3968 0.0000 37610.2661 7295.1580 73132.8952 302.7454 65837.7372 73205.4222 300.2948 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 7446.5217 10114.4901 5980.0890 3522.3843 -53.9284 1355.8137 0.0000 37586.7171 7280.6884 73232.7759 302.1449 65952.0875 73308.3886 301.5622 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 7557.4982 9962.5557 5941.4358 3623.5003 -54.7880 1309.6707 0.0000 37607.9696 7299.0000 73246.8423 302.9048 65947.8423 73331.8158 302.7910 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 7588.4198 9999.2882 5996.1288 3646.0817 -54.1830 1323.1427 0.0000 37576.7900 7191.0695 73266.7376 298.4258 66075.6682 73338.3099 302.1770 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 7531.1008 9987.1893 5964.9231 3592.3859 -55.7642 1406.1585 0.0000 37548.1174 7252.2792 73226.3900 300.9659 65974.1108 73294.8901 302.3117 TMD 118000 Domain: 1 0.954326 2.64928 TMD 118000 Domain: 2 0.954326 2.78593 TMD 118000 Domain: 3 0.954326 3.00706 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: 2592.68, 0.0217143/step Wall: 2604.93, 0.0218372/step, 0.509535 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 7469.8399 10005.0007 5951.4931 3617.2436 -55.0441 1277.1393 0.0000 37564.2083 7305.7836 73135.6642 303.1863 65829.8807 73214.7784 301.7769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE domain-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 7454.0921 10046.9143 5973.9735 3576.0107 -56.4578 1321.6856 0.0000 37577.3392 7236.4984 73130.0559 300.3110 65893.5575 73207.1202 299.5184 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 7491.3306 9983.2832 5954.2137 3569.0154 -56.4835 1331.2356 0.0000 37547.4343 7249.4468 73069.4761 300.8484 65820.0293 73139.1674 300.2921 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 7459.9647 9926.8133 5988.4922 3502.2711 -55.3314 1467.4729 0.0000 37561.0016 7244.4519 73095.1363 300.6411 65850.6845 73164.0947 298.6063 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 7519.9266 9982.0330 5932.9471 3617.6184 -55.4880 1291.2194 0.0000 37584.9799 7216.9370 73090.1733 299.4993 65873.2363 73173.1220 300.0458 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 7558.6830 10072.3459 5963.6846 3501.8158 -53.9231 1233.9062 0.0000 37590.5341 7156.2700 73023.3165 296.9816 65867.0465 73090.8902 298.9907 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 7402.7329 9962.8810 5904.6292 3637.3974 -54.7425 1398.0652 0.0000 37566.4046 7198.5274 73015.8952 298.7353 65817.3678 73082.9986 298.8722 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 7456.4772 10109.7813 5942.8211 3584.7256 -54.1884 1233.4695 0.0000 37554.3786 7195.5977 73023.0627 298.6137 65827.4650 73096.7012 299.2515 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 7415.9542 9915.6079 6032.9333 3636.4999 -53.9575 1351.4679 0.0000 37541.8158 7113.1441 72953.4657 295.1919 65840.3216 73019.8989 296.6075 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 7515.7130 9929.6928 5981.1965 3632.1066 -55.5738 1330.9488 0.0000 37522.3027 7180.8346 73037.2212 298.0010 65856.3867 73110.1555 297.5136 TMD 119000 Domain: 1 0.942688 2.66072 TMD 119000 Domain: 2 0.942688 2.73804 TMD 119000 Domain: 3 0.942688 3.02607 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: 2614.44, 0.0217591/step Wall: 2626.77, 0.0218438/step, 0.50362 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 7489.8775 9948.9703 5988.1177 3591.3770 -55.9365 1303.1655 0.0000 37528.9440 7219.9389 73014.4544 299.6238 65794.5155 73092.3101 297.6750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE domain-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 7426.4201 9880.4504 5911.4744 3653.6292 -55.7890 1354.3049 0.0000 37534.0255 7228.0022 72932.5176 299.9584 65704.5154 73008.6686 297.2514 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 7458.9037 9998.9794 6009.5816 3608.5571 -56.5797 1296.7308 0.0000 37512.3278 7118.2656 72946.7663 295.4044 65828.5008 73025.5825 297.0856 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 7385.7574 9981.9573 5998.2462 3634.6218 -55.6506 1448.4745 0.0000 37509.4721 7040.9607 72943.8393 292.1963 65902.8787 73013.5372 295.9892 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 7483.2153 9936.1017 5983.3456 3654.7541 -57.0443 1246.3099 0.0000 37530.9279 7243.2460 73020.8562 300.5911 65777.6102 73100.4288 297.0939 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 7460.8478 9845.4396 6020.3564 3684.1584 -55.2957 1347.3797 0.0000 37546.7547 7256.6715 73106.3125 301.1482 65849.6409 73177.6594 298.7215 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 7426.0375 10059.9647 6025.8351 3628.7586 -54.5809 1322.2099 0.0000 37555.6193 7206.2927 73170.1370 299.0575 65963.8443 73233.5262 300.9501 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 7421.8969 10009.2935 6005.0322 3597.6634 -53.0519 1356.0479 0.0000 37535.0220 7251.4033 73123.3071 300.9296 65871.9038 73194.1734 300.1346 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 7497.9089 9967.2162 6003.7363 3547.6286 -53.7992 1417.8634 0.0000 37547.7729 7292.3173 73220.6444 302.6275 65928.3272 73299.1380 301.3605 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 7657.6630 9955.7746 5995.9855 3588.8972 -54.7481 1305.4648 0.0000 37557.2797 7214.2327 73220.5493 299.3870 66006.3166 73289.4794 301.5849 TMD 120000 Domain: 1 0.93105 2.64674 TMD 120000 Domain: 2 0.93105 2.72934 TMD 120000 Domain: 3 0.93105 3.00944 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: 2636.16, 0.0217201/step Wall: 2648.57, 0.021804/step, 0.496646 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 7463.8782 9897.3396 6067.2991 3652.6393 -54.5888 1418.4374 0.0000 37523.5831 7231.9722 73200.5602 300.1232 65968.5880 73267.1715 301.9971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE domain-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 7494.8676 9954.1111 6023.5000 3634.9138 -55.4200 1397.9523 0.0000 37540.3451 7226.6229 73216.8927 299.9012 65990.2698 73287.3458 301.8404 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 7479.2570 9937.8862 5941.8976 3598.0727 -54.7952 1427.9393 0.0000 37534.1846 7287.5418 73151.9841 302.4293 65864.4423 73221.6952 300.5984 LDB: ============= START OF LOAD BALANCING ============== 2655.23 LDB: ============== END OF LOAD BALANCING =============== 2655.23 LDB: =============== DONE WITH MIGRATION ================ 2655.23 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 7410.1018 10110.9052 5927.9922 3636.4722 -54.1262 1326.3004 0.0000 37536.5438 7293.0499 73187.2393 302.6579 65894.1894 73261.8238 301.3592 LDB: ============= START OF LOAD BALANCING ============== 2657.42 LDB: ============== END OF LOAD BALANCING =============== 2657.42 LDB: =============== DONE WITH MIGRATION ================ 2657.42 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 7514.8996 10098.3106 6041.4212 3578.2255 -55.6392 1346.5151 0.0000 37544.4727 7211.2366 73279.4420 299.2627 66068.2055 73341.4539 301.6634 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 7505.2780 10091.0482 6050.0932 3579.8874 -54.0218 1359.6656 0.0000 37542.8175 7169.9856 73244.7538 297.5508 66074.7681 73318.6660 300.8603 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 7409.5750 10028.3068 6001.3498 3574.4710 -54.7537 1445.6153 0.0000 37557.6541 7347.5542 73309.7726 304.9198 65962.2184 73379.4263 302.5355 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 7580.7034 10080.6896 6022.4180 3600.4555 -55.1867 1220.4898 0.0000 37561.7705 7269.6111 73280.9512 301.6852 66011.3401 73361.6938 302.4055 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 7469.8352 10053.0945 5957.5266 3577.9036 -53.9609 1423.5714 0.0000 37568.9604 7226.7009 73223.6317 299.9044 65996.9309 73296.5027 301.7980 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 7498.7081 10018.0366 5971.7093 3560.3968 -52.9233 1399.6097 0.0000 37571.3555 7172.7006 73139.5934 297.6635 65966.8928 73218.1488 299.8446 TMD 121000 Domain: 1 0.919412 2.63112 TMD 121000 Domain: 2 0.919412 2.75039 TMD 121000 Domain: 3 0.919412 3.00769 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: 2657.87, 0.0217158/step Wall: 2670.39, 0.0218122/step, 0.490775 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 7501.7866 9950.0038 6028.5186 3631.5810 -53.0993 1327.4031 0.0000 37553.7504 7207.0325 73146.9767 299.0882 65939.9442 73225.9321 299.0813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE domain-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 7528.6299 9885.3647 5992.4053 3621.6599 -53.1776 1302.5337 0.0000 37564.7802 7229.9883 73072.1844 300.0409 65842.1962 73148.1849 299.4081 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 7467.9527 9901.1093 6010.5263 3695.0782 -54.2625 1336.3128 0.0000 37562.6803 7262.8589 73182.2560 301.4050 65919.3971 73256.3588 298.6985 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 7407.9193 10035.5783 6016.3150 3596.2504 -53.0222 1549.6575 0.0000 37561.2314 7133.0731 73247.0028 296.0189 66113.9298 73316.2608 298.9371 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 7499.6292 10002.4635 5987.1036 3635.0025 -53.5415 1368.7527 0.0000 37576.7192 7205.4713 73221.6004 299.0234 66016.1291 73299.0213 301.4670 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 7524.4866 10027.5391 6035.6244 3520.9767 -53.2415 1318.7391 0.0000 37574.3997 7270.8103 73219.3345 301.7350 65948.5241 73293.3387 301.3241 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 7483.9885 9974.7805 6001.1076 3632.8288 -52.0075 1477.0370 0.0000 37537.3938 7186.1405 73241.2692 298.2212 66055.1287 73313.2710 301.6942 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 7459.6208 10046.8721 6052.1710 3602.6894 -52.9291 1416.5636 0.0000 37545.8692 7144.9805 73215.8375 296.5131 66070.8570 73274.2033 299.9773 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 7527.9272 9940.7682 5987.4181 3672.0093 -53.7202 1383.2033 0.0000 37550.8541 7158.5011 73166.9611 297.0742 66008.4599 73231.5705 299.4738 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 7583.2358 10006.3375 6017.7962 3589.0980 -53.6159 1301.0843 0.0000 37559.1366 7155.3382 73158.4108 296.9429 66003.0726 73230.3729 299.2817 TMD 122000 Domain: 1 0.907774 2.62281 TMD 122000 Domain: 2 0.907774 2.73481 TMD 122000 Domain: 3 0.907774 2.97444 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: 2679.7, 0.0218254/step Wall: 2692.31, 0.0219212/step, 0.487137 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 7508.8132 10051.6274 6064.4824 3573.6401 -51.6878 1347.1219 0.0000 37557.7863 7217.5715 73269.3549 299.5256 66051.7835 73337.0307 299.1502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE domain-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 7507.6072 10009.0829 5990.0579 3621.9872 -53.0284 1416.5901 0.0000 37544.8182 7215.4981 73252.6130 299.4395 66037.1150 73324.4107 300.1565 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 7449.7836 9886.3369 6001.6770 3641.4743 -53.0081 1441.4501 0.0000 37545.6262 7206.2676 73119.6077 299.0565 65913.3401 73189.3230 300.2112 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 7521.8828 9955.7965 5971.8626 3618.4634 -52.1529 1376.7848 0.0000 37564.9670 7246.9211 73204.5253 300.7436 65957.6042 73273.2881 299.9566 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 7455.5929 10006.3673 6019.6402 3601.7869 -53.5842 1312.2660 0.0000 37542.0624 7272.4998 73156.6313 301.8051 65884.1315 73229.0895 299.7985 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 7567.2321 9950.7372 6001.3037 3660.3539 -51.5237 1383.2978 0.0000 37538.7711 7111.6964 73161.8686 295.1318 66050.1722 73230.5529 298.6281 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 7408.0713 9937.8256 5970.3436 3576.6545 -52.6006 1512.0141 0.0000 37545.3205 7125.7313 73023.3603 295.7143 65897.6291 73091.4017 296.9908 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 7366.9179 9855.6945 5985.7519 3636.6513 -55.0262 1426.8868 0.0000 37541.7264 7263.6729 73022.2755 301.4388 65758.6026 73098.0435 296.2277 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 7447.5584 10046.8660 6012.0057 3610.4945 -52.3134 1278.4182 0.0000 37542.6043 7116.2239 73001.8576 295.3197 65885.6337 73076.0891 296.6464 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 7464.6005 9967.4920 6004.9848 3641.3747 -53.1961 1328.9959 0.0000 37544.3875 7171.8436 73070.4829 297.6279 65898.6393 73140.8582 297.3387 TMD 123000 Domain: 1 0.896136 2.59467 TMD 123000 Domain: 2 0.896136 2.73522 TMD 123000 Domain: 3 0.896136 2.97159 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: 2701.55, 0.02185/step Wall: 2714.24, 0.021931/step, 0.481263 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 7454.6574 9951.9517 5993.0987 3607.5445 -52.4651 1437.6166 0.0000 37536.1592 7190.6118 73119.1748 298.4068 65928.5630 73194.7325 297.4574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE domain-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 7419.2904 9992.9353 5971.4720 3660.4488 -51.9304 1507.3971 0.0000 37524.1589 7074.3252 73098.0975 293.5809 66023.7722 73160.7481 296.8313 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 7450.6443 9847.1851 5996.1804 3587.4559 -51.4627 1477.0996 0.0000 37537.9675 7231.0051 73076.0753 300.0831 65845.0702 73152.5331 297.8614 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 7432.4091 9993.9861 5993.3034 3596.2994 -52.4593 1443.4130 0.0000 37554.4900 7141.2252 73102.6670 296.3572 65961.4418 73176.1055 297.0459 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 7506.0720 10010.4646 5962.7961 3639.5538 -52.2761 1325.7499 0.0000 37568.3352 7184.4654 73145.1609 298.1517 65960.6955 73229.1421 297.8932 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 7496.7377 9869.7002 6039.9050 3655.0079 -52.0748 1400.5060 0.0000 37568.7409 7248.1666 73226.6894 300.7953 65978.5228 73301.6655 300.1262 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 7503.6454 9964.5614 6057.0785 3577.0900 -52.7724 1464.9806 0.0000 37568.5754 7270.0288 73353.1876 301.7025 66083.1588 73422.3247 300.4506 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 7484.9438 10098.0902 5993.1605 3568.9484 -52.3531 1378.7088 0.0000 37555.6398 7197.3847 73224.5231 298.6878 66027.1384 73297.2246 301.1509 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 7522.1367 9893.1594 5920.5513 3621.3716 -50.8430 1381.3575 0.0000 37554.3392 7154.8091 72996.8818 296.9210 65842.0727 73073.9918 298.1641 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 7484.3666 10053.3774 5959.6261 3575.1634 -50.4608 1408.4618 0.0000 37540.4443 7134.0747 73105.0535 296.0605 65970.9788 73180.9001 296.5506 TMD 124000 Domain: 1 0.884497 2.62336 TMD 124000 Domain: 2 0.884497 2.73646 TMD 124000 Domain: 3 0.884497 2.99515 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: 2723.35, 0.0218028/step Wall: 2736.12, 0.0218851/step, 0.474177 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 7435.2588 10007.5642 6030.8421 3556.5344 -51.2962 1371.3010 0.0000 37539.1849 7229.6173 73119.0064 300.0255 65889.3891 73194.4745 298.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE domain-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 7436.5860 9898.1460 6029.6151 3660.4508 -50.7826 1484.7770 0.0000 37537.0960 7130.0857 73125.9739 295.8950 65995.8881 73203.6460 298.4880 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 7372.9720 9872.2352 6007.2407 3625.2043 -50.9009 1514.0859 0.0000 37543.4805 7234.5224 73118.8401 300.2290 65884.3176 73188.7220 299.0133 LDB: ============= START OF LOAD BALANCING ============== 2742.87 LDB: ============== END OF LOAD BALANCING =============== 2742.87 LDB: =============== DONE WITH MIGRATION ================ 2742.87 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 7458.5371 10099.1856 6015.3150 3554.8294 -50.1997 1325.2813 0.0000 37548.0769 7183.6187 73134.6442 298.1166 65951.0255 73212.9980 298.5848 LDB: ============= START OF LOAD BALANCING ============== 2745.07 LDB: ============== END OF LOAD BALANCING =============== 2745.07 LDB: =============== DONE WITH MIGRATION ================ 2745.09 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 7467.2968 9950.5986 5964.8681 3612.1303 -52.5265 1403.1699 0.0000 37550.7787 7250.4961 73146.8121 300.8919 65896.3160 73214.8375 298.8207 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 7442.9424 9881.1516 5979.5943 3711.4679 -53.2314 1334.4451 0.0000 37545.3145 7264.3042 73105.9888 301.4650 65841.6846 73183.6764 297.9416 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 7371.4750 10130.2100 5923.9330 3613.6133 -53.4002 1458.8812 0.0000 37531.0122 7138.9873 73114.7118 296.2644 65975.7245 73178.2791 299.2738 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 7451.5855 9935.3725 5992.8465 3678.6380 -51.6412 1310.1341 0.0000 37548.2437 7230.8157 73095.9948 300.0752 65865.1792 73173.4786 298.5668 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 7421.9636 10033.7410 5987.4329 3573.6444 -52.3372 1367.3907 0.0000 37558.5598 7131.2106 73021.6059 295.9416 65890.3953 73085.6818 298.9991 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 7421.0719 9984.6850 5969.4917 3664.1569 -52.7059 1365.1102 0.0000 37530.6282 7138.5172 73020.9553 296.2449 65882.4380 73097.1593 297.4819 TMD 125000 Domain: 1 0.872859 2.58936 TMD 125000 Domain: 2 0.872859 2.73402 TMD 125000 Domain: 3 0.872859 3.01955 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: 2745.12, 0.021774/step Wall: 2758.14, 0.0220143/step, 0.470861 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 7373.4525 10069.0869 5979.7525 3617.4187 -51.1361 1381.8416 0.0000 37522.1361 7200.1829 73092.7352 298.8040 65892.5523 73162.1154 298.8603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE domain-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 7383.0488 9987.7909 6004.0087 3582.7707 -52.1353 1396.6979 0.0000 37572.3338 7118.5252 72993.0407 295.4152 65874.5155 73062.0684 297.4593 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 7423.2921 9861.1567 5988.6771 3622.9541 -51.9212 1374.8274 0.0000 37571.6309 7140.2805 72930.8975 296.3180 65790.6170 73003.1489 295.9885 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 7386.4177 9943.3908 6039.1559 3642.8845 -52.2528 1334.2598 0.0000 37551.2716 7156.3642 73001.4917 296.9855 65845.1275 73076.8019 296.0628 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 7506.0059 10037.2377 5979.8840 3584.0082 -52.4859 1340.9474 0.0000 37533.3016 7137.0846 73065.9835 296.1854 65928.8989 73145.6023 298.4599 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 7505.9297 9976.2842 5961.5050 3588.0531 -51.6660 1414.3066 0.0000 37542.6310 7212.3106 73149.3543 299.3073 65937.0437 73221.3724 299.4380 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 7395.1671 9956.6763 5990.9778 3684.0853 -52.9111 1391.9766 0.0000 37552.4909 7303.0960 73221.5589 303.0748 65918.4629 73298.7004 301.6919 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 7479.2456 10110.7432 5999.3281 3528.7453 -54.8538 1339.7767 0.0000 37557.4289 7224.1136 73184.5274 299.7971 65960.4139 73264.1443 300.6997 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 7481.3032 9976.1820 5862.3962 3587.4245 -54.3762 1421.6535 0.0000 37558.7240 7310.0797 73143.3870 303.3646 65833.3073 73216.6168 300.5452 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 7426.0134 9871.6389 5995.5812 3724.7219 -53.5618 1376.3357 0.0000 37541.4900 7200.6311 73082.8503 298.8226 65882.2192 73161.2071 298.0489 TMD 126000 Domain: 1 0.861221 2.59315 TMD 126000 Domain: 2 0.861221 2.73687 TMD 126000 Domain: 3 0.861221 3.00151 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: 2766.92, 0.0217919/step Wall: 2780.01, 0.0218735/step, 0.461773 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 7519.3879 9861.9124 6034.6798 3631.5830 -54.6999 1404.1247 0.0000 37557.0349 7093.1992 73047.2220 294.3642 65954.0228 73113.3068 297.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE domain-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 7446.3559 10007.8513 5941.8712 3678.6899 -55.0412 1341.6879 0.0000 37561.4931 7169.6134 73092.5215 297.5353 65922.9082 73160.4460 297.7980 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 7462.7486 9958.6326 5928.3591 3598.8222 -53.9438 1399.3644 0.0000 37564.8477 7174.1168 73032.9476 297.7222 65858.8308 73110.4969 297.9114 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 7438.0495 9983.7432 5909.1713 3610.4905 -54.7898 1438.0158 0.0000 37558.7124 7063.4112 72946.8040 293.1280 65883.3928 73020.6937 295.7944 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 7383.9678 9906.6197 5984.8782 3635.4300 -54.5306 1424.3622 0.0000 37544.3085 7183.4033 73008.4391 298.1076 65825.0358 73079.7441 295.3669 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 7548.2707 9960.7305 5976.6388 3548.8264 -53.9039 1320.2859 0.0000 37556.5575 7128.4023 72985.8082 295.8251 65857.4059 73060.7506 296.8118 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 7373.4505 10044.4197 5971.3991 3545.8065 -53.2451 1410.3889 0.0000 37567.5560 7137.9156 72997.6912 296.2199 65859.7756 73076.8617 296.4488 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 7391.9768 9897.3160 5974.4096 3625.3110 -53.4690 1387.1644 0.0000 37577.9780 7229.1882 73029.8751 300.0077 65800.6868 73097.5310 297.5242 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 7486.3853 9929.6278 5945.0176 3649.4510 -53.4959 1299.5811 0.0000 37581.4026 7197.8004 73035.7700 298.7051 65837.9695 73107.2675 297.6154 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 7318.0363 10002.7955 5952.6874 3600.0741 -53.2051 1526.7466 0.0000 37586.4403 7189.5141 73123.0893 298.3612 65933.5752 73190.8271 298.3189 TMD 127000 Domain: 1 0.849583 2.60306 TMD 127000 Domain: 2 0.849583 2.74802 TMD 127000 Domain: 3 0.849583 2.98438 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: 2788.73, 0.0218194/step Wall: 2801.91, 0.0219009/step, 0.456269 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 7505.7137 9942.1252 6009.9613 3647.3391 -52.7703 1296.4546 0.0000 37589.0204 7260.9222 73198.7662 301.3246 65937.8440 73272.2873 299.6422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE domain-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 7353.7219 9997.9207 6015.3291 3634.5571 -52.6933 1446.2747 0.0000 37579.1241 7211.6685 73185.9029 299.2806 65974.2343 73257.1819 300.3594 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 7427.3556 9995.4058 5994.5653 3627.6052 -54.7954 1391.7808 0.0000 37578.7468 7211.1777 73171.8417 299.2602 65960.6640 73246.2848 299.1602 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 7447.0309 10041.0673 6025.6618 3557.5250 -53.0395 1435.4890 0.0000 37579.2757 7205.4609 73238.4712 299.0230 66033.0102 73312.2341 299.9532 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 7485.5917 10007.7676 6004.2212 3586.2365 -53.6879 1471.6704 0.0000 37559.2167 7173.9374 73234.9536 297.7148 66061.0162 73302.5564 300.4712 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 7449.7181 10047.7891 6005.3626 3572.0722 -52.2946 1408.2959 0.0000 37557.5712 7232.9933 73221.5078 300.1656 65988.5145 73292.3217 301.3177 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 7447.6699 10014.4784 5987.0485 3601.8110 -52.6829 1461.4479 0.0000 37554.4180 7126.9474 73141.1382 295.7647 66014.1909 73211.5559 299.2661 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 7558.3495 9972.6250 5960.6541 3536.5565 -52.0399 1442.6309 0.0000 37580.0159 7167.1620 73165.9541 297.4336 65998.7921 73238.5076 299.3434 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 7462.6301 10049.2803 6008.0200 3581.4387 -53.8213 1418.0287 0.0000 37572.0058 7161.5431 73199.1254 297.2004 66037.5823 73276.1955 298.5972 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 7511.9152 9888.3419 5986.6160 3613.6470 -53.1384 1420.8708 0.0000 37575.0241 7239.8784 73183.1551 300.4513 65943.2767 73258.1613 298.9869 TMD 128000 Domain: 1 0.837945 2.60676 TMD 128000 Domain: 2 0.837945 2.72296 TMD 128000 Domain: 3 0.837945 2.97453 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: 2810.54, 0.0218081/step Wall: 2823.92, 0.0220082/step, 0.452391 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 7516.9030 9843.4570 6030.6931 3570.0518 -53.0691 1432.1449 0.0000 37582.6120 7223.7366 73146.5294 299.7814 65922.7928 73224.4364 298.3011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE domain-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 7546.1988 10058.2240 6004.7941 3553.8868 -52.7475 1297.6631 0.0000 37558.1747 7173.5071 73139.7011 297.6969 65966.1940 73219.8578 298.9092 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 7396.6883 9964.9853 5979.0007 3666.6720 -53.8635 1445.9310 0.0000 37552.5230 7179.4323 73131.3690 297.9428 65951.9367 73205.7930 298.8151 LDB: ============= START OF LOAD BALANCING ============== 2830.61 LDB: ============== END OF LOAD BALANCING =============== 2830.61 LDB: =============== DONE WITH MIGRATION ================ 2830.61 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 7500.8602 9921.7682 5993.9905 3640.7947 -53.5678 1430.4977 0.0000 37554.7833 7159.9855 73149.1122 297.1358 65989.1267 73221.0841 299.1269 LDB: ============= START OF LOAD BALANCING ============== 2832.81 LDB: ============== END OF LOAD BALANCING =============== 2832.81 LDB: =============== DONE WITH MIGRATION ================ 2832.81 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 7500.8886 10011.9910 5924.6864 3640.5376 -52.3385 1363.5484 0.0000 37531.0686 7258.7933 73179.1754 301.2363 65920.3821 73262.2105 300.0969 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 7467.5700 10068.7393 5947.0986 3614.1327 -53.2068 1474.7947 0.0000 37531.3872 7174.6981 73225.2139 297.7464 66050.5158 73297.4717 301.7829 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 7476.2569 9902.0261 5958.0139 3627.0520 -52.4811 1539.9015 0.0000 37544.4482 7237.2216 73232.4391 300.3411 65995.2174 73303.9774 300.2276 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 7468.1695 10106.8805 5968.0388 3552.1828 -51.4770 1396.7136 0.0000 37573.5022 7249.7823 73263.7927 300.8623 66014.0104 73333.6352 302.5319 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 7579.5981 9984.7000 5933.9525 3605.9607 -49.6887 1348.4351 0.0000 37547.6818 7199.9875 73150.6270 298.7959 65950.6396 73221.5703 300.1885 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 7441.2280 10126.3908 5935.5706 3563.9120 -51.2247 1407.9590 0.0000 37562.1837 7190.8710 73176.8904 298.4175 65986.0194 73249.3826 299.2914 TMD 129000 Domain: 1 0.826307 2.59378 TMD 129000 Domain: 2 0.826307 2.72876 TMD 129000 Domain: 3 0.826307 2.99341 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: 2832.4, 0.0218543/step Wall: 2845.86, 0.0219396/step, 0.444886 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 7517.8502 9992.9230 6008.2878 3602.4395 -53.8579 1384.7928 0.0000 37537.4785 7164.7084 73154.6224 297.3318 65989.9140 73225.7381 298.8478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE domain-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 7430.1051 10070.0024 5928.1714 3541.1236 -53.3413 1493.5210 0.0000 37516.1738 7132.2144 73057.9703 295.9833 65925.7560 73132.5437 297.8741 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 7402.4925 10133.8859 5984.7930 3525.4478 -52.3240 1373.1380 0.0000 37539.4086 7155.3072 73062.1491 296.9416 65906.8419 73131.9453 297.9292 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 7438.9365 9987.8601 5987.5303 3544.8292 -50.9392 1441.5066 0.0000 37548.5128 7191.3802 73089.6165 298.4387 65898.2362 73168.1496 296.9273 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 7465.5763 9990.7178 6005.7718 3604.4926 -51.3221 1391.3829 0.0000 37560.3473 7198.9888 73165.9555 298.7544 65966.9667 73238.1095 297.9131 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 7443.8337 9948.7634 6031.2623 3635.5690 -51.3157 1493.0759 0.0000 37543.7263 7141.4460 73186.3609 296.3664 66044.9148 73248.3418 298.4748 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 7508.1429 9999.1086 5983.1911 3597.2338 -51.2530 1327.6537 0.0000 37561.6902 7129.2984 73055.0657 295.8623 65925.7673 73129.2773 297.9228 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 7446.1844 9986.2803 5997.6274 3578.4918 -52.5633 1397.0359 0.0000 37557.5476 7119.4068 73030.0107 295.4518 65910.6040 73092.7024 297.3399 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 7398.7608 9957.6382 5954.9127 3600.4536 -52.4877 1417.1285 0.0000 37548.2106 7256.8063 73081.4229 301.1538 65824.6167 73154.0087 297.5517 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 7532.4873 9996.7331 6012.7907 3592.8201 -51.9371 1433.2572 0.0000 37539.1650 7108.7785 73164.0948 295.0107 66055.3163 73233.3840 299.3985 TMD 130000 Domain: 1 0.814669 2.61406 TMD 130000 Domain: 2 0.814669 2.7123 TMD 130000 Domain: 3 0.814669 2.97776 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: 2854.24, 0.0218393/step Wall: 2867.78, 0.02192/step, 0.4384 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 7483.6799 9956.4586 6016.5595 3602.4295 -53.1643 1422.4532 0.0000 37531.8582 7211.9562 73172.2306 299.2925 65960.2744 73244.7138 299.2058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE domain-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 7545.9118 9989.5268 5952.7172 3598.5444 -51.8729 1475.4661 0.0000 37529.5594 7175.2085 73215.0613 297.7675 66039.8528 73289.0218 299.6436 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 7517.8769 10051.7184 6006.0397 3560.9259 -52.7694 1402.4897 0.0000 37540.9310 7238.7096 73265.9218 300.4028 66027.2122 73341.8704 300.3491 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 7596.2960 9983.7167 6011.5791 3583.7786 -53.0027 1392.5586 0.0000 37545.9141 7135.2988 73196.1392 296.1113 66060.8404 73265.4370 299.4143 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 7502.9768 9910.5843 5966.8225 3610.5725 -51.8083 1379.3726 0.0000 37562.9885 7270.5404 73152.0493 301.7238 65881.5089 73224.3134 300.1132 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 7496.6403 9958.7757 5953.6160 3579.7895 -51.9911 1384.9194 0.0000 37589.8851 7251.5400 73163.1749 300.9353 65911.6349 73232.2530 299.5380 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 7338.6967 10080.4590 5890.9012 3546.8880 -52.2287 1509.5191 0.0000 37579.8056 7217.1845 73111.2254 299.5095 65894.0409 73181.9487 297.8865 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 7469.5179 10000.0140 5946.3381 3658.9845 -51.1226 1332.5346 0.0000 37581.8320 7190.4350 73128.5334 298.3994 65938.0984 73207.4363 298.8921 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 7455.1627 9916.3371 5963.6839 3594.8661 -51.4490 1492.9589 0.0000 37556.1544 7200.0508 73127.7648 298.7985 65927.7141 73197.7881 298.6611 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 7491.9876 9954.3274 6000.2230 3541.3424 -53.3276 1386.7593 0.0000 37555.1345 7196.7074 73073.1540 298.6597 65876.4466 73155.2270 298.3286 TMD 131000 Domain: 1 0.803031 2.60465 TMD 131000 Domain: 2 0.803031 2.7081 TMD 131000 Domain: 3 0.803031 2.99855 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: 2876.07, 0.021834/step Wall: 2889.78, 0.0220036/step, 0.43396 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 7546.1849 10067.6654 6008.9129 3561.6319 -54.4526 1339.8000 0.0000 37554.6987 7151.9929 73176.4343 296.8041 66024.4413 73251.6261 298.0126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE domain-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 7489.5788 10046.5910 5975.5246 3608.6129 -53.0528 1500.8939 0.0000 37526.4453 7138.2967 73232.8905 296.2357 66094.5938 73309.2825 299.3990 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 7536.9221 10042.3927 5954.9313 3643.5206 -52.4891 1401.5530 0.0000 37529.9958 7137.2689 73194.0953 296.1931 66056.8265 73266.4503 299.5120 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 7469.9129 10026.8697 5932.1740 3611.1579 -52.4793 1451.9194 0.0000 37521.1427 7232.8618 73193.5592 300.1601 65960.6974 73265.8055 299.4556 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 7459.3331 10010.7233 5999.0153 3558.6065 -51.9886 1371.5235 0.0000 37545.0407 7280.5420 73172.7958 302.1388 65892.2538 73251.0628 299.5554 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 7475.2512 10026.5432 5943.4909 3562.3498 -50.7376 1441.2067 0.0000 37523.5006 7243.9578 73165.5627 300.6206 65921.6049 73233.4922 298.4707 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 7386.9887 10025.4843 6020.8615 3608.0245 -50.1618 1491.1669 0.0000 37525.3541 7184.0738 73191.7921 298.1354 66007.7183 73263.9286 298.2513 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 7454.4043 10057.6620 5962.1637 3608.5130 -50.7450 1459.0734 0.0000 37527.7417 7155.9083 73174.7215 296.9666 66018.8132 73251.0993 298.7911 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 7518.7689 10028.8935 5996.5356 3578.8982 -49.9949 1368.6265 0.0000 37541.8743 7183.7477 73167.3499 298.1219 65983.6022 73240.9738 299.1550 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 7578.8274 9866.9694 5901.4142 3640.7969 -49.3645 1403.0101 0.0000 37519.6571 7294.8485 73156.1591 302.7325 65861.3106 73233.5902 299.5543 TMD 132000 Domain: 1 0.791392 2.61918 TMD 132000 Domain: 2 0.791392 2.71709 TMD 132000 Domain: 3 0.791392 2.98485 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: 2897.91, 0.0218351/step Wall: 2911.72, 0.0219342/step, 0.426498 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 7515.6126 10049.0092 6033.0714 3558.6077 -49.6565 1323.6074 0.0000 37542.8069 7116.1692 73089.2278 295.3174 65973.0586 73154.8545 298.9524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE domain-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 7411.3416 9939.5403 5955.1174 3620.2373 -50.2957 1453.9040 0.0000 37540.7612 7341.7016 73212.3077 304.6769 65870.6061 73284.0975 299.1303 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 7488.0962 9981.0657 6026.5454 3541.5519 -50.3098 1420.3573 0.0000 37540.4109 7176.6209 73124.3386 297.8262 65947.7176 73198.0293 299.5866 LDB: ============= START OF LOAD BALANCING ============== 2918.42 LDB: ============== END OF LOAD BALANCING =============== 2918.42 LDB: =============== DONE WITH MIGRATION ================ 2918.42 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 7422.1804 9962.2388 5971.7764 3544.9940 -50.4625 1473.8912 0.0000 37545.3034 7221.0774 73090.9990 299.6711 65869.9217 73162.7232 297.6157 LDB: ============= START OF LOAD BALANCING ============== 2920.62 LDB: ============== END OF LOAD BALANCING =============== 2920.62 LDB: =============== DONE WITH MIGRATION ================ 2920.62 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 7483.3665 9830.1166 6035.3263 3613.6238 -49.9692 1484.8257 0.0000 37548.5223 7147.2038 73093.0158 296.6054 65945.8119 73174.1301 297.8888 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 7471.4469 9992.0107 6027.4754 3546.0730 -50.6543 1389.0493 0.0000 37527.3219 7150.6022 73053.3252 296.7464 65902.7229 73130.1683 297.5292 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 7368.3092 9921.9481 5995.4850 3662.4800 -51.0261 1469.7469 0.0000 37487.1487 7203.8653 73057.9571 298.9568 65854.0918 73128.6752 297.1035 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 7514.7461 9924.0472 5977.9743 3565.7357 -50.1131 1414.7984 0.0000 37482.9704 7205.5830 73035.7419 299.0281 65830.1590 73109.7132 296.2666 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 7488.6692 9954.0092 5981.3893 3551.9731 -50.3822 1375.4141 0.0000 37524.5626 7178.6640 73004.2993 297.9109 65825.6354 73086.8863 297.0691 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 7422.5596 10002.8360 5985.2454 3540.4303 -51.4090 1441.0322 0.0000 37556.9304 7128.5258 73026.1507 295.8302 65897.6249 73098.3579 296.9909 TMD 133000 Domain: 1 0.779754 2.59203 TMD 133000 Domain: 2 0.779754 2.75017 TMD 133000 Domain: 3 0.779754 2.97018 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: 2919.78, 0.0218702/step Wall: 2933.67, 0.0219515/step, 0.420737 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 7391.4463 9955.6638 5971.8577 3662.4116 -51.4844 1406.7723 0.0000 37575.8668 7156.2586 73068.7927 296.9811 65912.5341 73145.5768 295.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE domain-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 7499.5947 9876.6921 5972.3056 3630.2402 -52.8694 1447.4025 0.0000 37574.7094 7121.6522 73069.7273 295.5450 65948.0752 73137.0853 296.9097 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 7466.2896 9912.5297 5961.0356 3570.7707 -52.9954 1506.1372 0.0000 37562.4172 7113.3026 73039.4872 295.1985 65926.1847 73113.0466 297.2126 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 7523.4239 9873.4908 5976.7980 3611.4466 -52.9975 1453.2012 0.0000 37551.5159 7216.9712 73153.8501 299.5007 65936.8789 73230.9912 298.0470 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 7463.9668 10039.7174 6023.0607 3580.1348 -54.8990 1408.8871 0.0000 37561.9130 7173.4948 73196.2756 297.6964 66022.7808 73265.3677 299.9565 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 7429.6897 10024.6803 5999.7775 3607.0429 -55.0661 1374.1733 0.0000 37556.4302 7177.0823 73113.8102 297.8453 65936.7278 73186.8856 298.8129 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 7382.7347 9907.3643 6003.8016 3620.0025 -54.5132 1404.1423 0.0000 37578.6165 7250.5490 73092.6978 300.8941 65842.1488 73163.7078 298.1812 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 7479.5447 10045.7775 5963.9542 3591.7562 -52.0818 1435.7324 0.0000 37542.0374 7216.0437 73222.7643 299.4622 66006.7206 73306.2113 299.1410 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 7487.4970 9970.6982 5944.4787 3603.3787 -52.3159 1508.5908 0.0000 37529.2467 7211.7730 73203.3474 299.2849 65991.5744 73274.4434 298.8991 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 7417.2158 9973.3774 5944.2211 3617.3360 -52.7480 1513.9335 0.0000 37535.3525 7268.8760 73217.5643 301.6547 65948.6883 73283.9109 300.2427 TMD 134000 Domain: 1 0.768116 2.59553 TMD 134000 Domain: 2 0.768116 2.70763 TMD 134000 Domain: 3 0.768116 2.98394 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: 2941.63, 0.02185/step Wall: 2955.6, 0.0219293/step, 0.41422 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 7496.4849 9992.9594 6032.4590 3590.7899 -51.1347 1475.1519 0.0000 37522.3541 7122.8404 73181.9048 295.5943 66059.0645 73243.8093 300.8651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE domain-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 7438.1265 10013.6859 6003.1250 3690.7840 -53.0204 1356.7060 0.0000 37539.9125 7178.0161 73167.3356 297.8841 65989.3195 73246.1846 300.6236 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 7430.3389 9926.4203 6005.0867 3584.9641 -52.9667 1565.4448 0.0000 37522.1574 7173.1959 73154.6414 297.6840 65981.4455 73226.1858 298.1312 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 7526.4644 10014.6461 5952.7138 3620.8408 -51.5162 1380.8290 0.0000 37542.2600 7204.5136 73190.7514 298.9837 65986.2378 73265.0514 299.3209 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 7316.0161 10158.7368 5955.3388 3608.9295 -52.4315 1470.7370 0.0000 37555.3975 7116.4808 73129.2049 295.3304 66012.7241 73198.5319 297.4793 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 7381.7462 10025.5978 5926.2114 3612.8608 -53.8118 1430.0319 0.0000 37542.1650 7203.4850 73068.2864 298.9410 65864.8014 73151.4834 297.0813 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 7520.5527 9914.8029 5998.8533 3586.5312 -54.8668 1502.5625 0.0000 37561.6284 7063.4697 73093.5339 293.1304 66030.0642 73164.1328 296.5979 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 7440.7359 9988.8374 5970.9652 3541.9151 -53.9640 1413.7535 0.0000 37582.5963 7265.6034 73150.4429 301.5189 65884.8395 73229.7954 296.9990 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 7515.9730 10019.0104 5967.2645 3609.3916 -54.0977 1436.4121 0.0000 37551.0513 7196.4861 73241.4913 298.6505 66045.0052 73312.2319 299.2273 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 7466.3637 9997.1983 6029.9014 3582.8027 -53.9386 1444.7962 0.0000 37577.7440 7171.9424 73216.8100 297.6320 66044.8676 73292.4537 299.8476 TMD 135000 Domain: 1 0.756478 2.58825 TMD 135000 Domain: 2 0.756478 2.73556 TMD 135000 Domain: 3 0.756478 2.95762 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: 2963.46, 0.0218387/step Wall: 2977.58, 0.0219781/step, 0.409036 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 7546.7330 10019.1259 5955.6112 3567.2085 -52.1656 1339.7976 0.0000 37605.3440 7192.2491 73173.9037 298.4747 65981.6546 73247.6036 299.7858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE domain-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 7535.5832 10096.9125 6003.7530 3536.6428 -52.6634 1377.7363 0.0000 37578.1482 7154.5920 73230.7046 296.9120 66076.1126 73314.9142 299.2571 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 7450.9936 10136.8936 6001.4898 3535.1769 -54.0926 1396.2315 0.0000 37580.6180 7194.9601 73242.2709 298.5872 66047.3109 73322.2884 299.7856 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 7519.2599 9989.7162 5962.2476 3644.0875 -54.4638 1444.2497 0.0000 37561.1073 7204.1360 73270.3403 298.9680 66066.2043 73342.2790 299.3750 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 7401.6305 10092.2539 5963.7962 3520.4682 -54.4440 1621.4808 0.0000 37550.7122 7156.8164 73252.7143 297.0043 66095.8979 73316.1152 299.2065 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 7519.1311 10004.1462 6024.6175 3575.7278 -54.8599 1433.9394 0.0000 37593.0291 7209.8937 73305.6249 299.2070 66095.7312 73378.6570 299.9427 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 7514.8333 9962.9617 6017.0401 3652.5986 -54.7695 1471.3713 0.0000 37556.0344 7219.8833 73339.9533 299.6215 66120.0700 73417.8167 299.9005 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 7537.3324 10014.0552 6065.5820 3588.2148 -54.4167 1417.5324 0.0000 37553.4035 7197.4872 73319.1909 298.6921 66121.7036 73390.4098 301.8200 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 7471.3064 10059.1011 6037.8936 3612.5662 -53.4822 1403.9020 0.0000 37526.6592 7236.4479 73294.3942 300.3089 66057.9463 73369.0093 300.2693 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 7454.7783 9978.2670 5981.0355 3627.5407 -54.5651 1457.2586 0.0000 37540.7151 7179.9524 73164.9827 297.9644 65985.0303 73245.8869 299.8272 TMD 136000 Domain: 1 0.74484 2.56069 TMD 136000 Domain: 2 0.74484 2.71914 TMD 136000 Domain: 3 0.74484 2.9428 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: 2985.31, 0.0218496/step Wall: 2999.51, 0.0219308/step, 0.402065 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 7391.9526 9979.3172 5998.4684 3612.2870 -53.4468 1466.6377 0.0000 37551.9073 7182.0959 73129.2193 298.0534 65947.1234 73203.9855 296.9803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE domain-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 7454.5404 9955.4673 6008.2150 3597.1404 -54.8705 1505.3273 0.0000 37545.3115 7097.8002 73108.9316 294.5551 66011.1314 73178.4214 297.3942 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 7472.6499 9974.6663 5999.4723 3650.6505 -55.3558 1431.6695 0.0000 37550.7696 7101.5418 73126.0641 294.7104 66024.5223 73202.5651 297.2767 LDB: ============= START OF LOAD BALANCING ============== 3006.2 LDB: ============== END OF LOAD BALANCING =============== 3006.2 LDB: =============== DONE WITH MIGRATION ================ 3006.2 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 7407.7880 9898.1385 5987.5410 3624.8412 -56.4905 1414.0513 0.0000 37544.4707 7150.2883 72970.6283 296.7334 65820.3401 73046.4373 295.9402 LDB: ============= START OF LOAD BALANCING ============== 3008.41 LDB: ============== END OF LOAD BALANCING =============== 3008.41 LDB: =============== DONE WITH MIGRATION ================ 3008.41 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 7313.8103 9999.2129 6052.6337 3563.1823 -56.2252 1505.5510 0.0000 37526.4987 7079.9391 72984.6029 293.8139 65904.6638 73057.7873 294.7319 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 7511.7243 9855.7337 6049.1590 3574.0646 -54.6855 1424.8843 0.0000 37529.2945 7123.3977 73013.5726 295.6174 65890.1749 73088.3926 294.6596 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 7422.8313 10001.9440 6030.0231 3577.2011 -53.0528 1558.8868 0.0000 37536.1489 6969.5860 73043.5683 289.2343 66073.9824 73115.2451 295.4317 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 7418.6307 9778.2237 6010.7497 3665.8581 -54.0223 1531.5605 0.0000 37549.7341 7144.8776 73045.6120 296.5088 65900.7344 73114.5958 296.2776 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 7497.9735 9979.2087 5918.2263 3574.8548 -52.9371 1400.7738 0.0000 37553.0129 7075.9022 72947.0151 293.6464 65871.1128 73016.1747 295.7915 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 7489.3760 9957.5583 5921.9706 3567.9021 -54.3324 1439.5189 0.0000 37553.7787 7126.4581 73002.2304 295.7444 65875.7724 73078.0743 295.3290 TMD 137000 Domain: 1 0.733202 2.57059 TMD 137000 Domain: 2 0.733202 2.7134 TMD 137000 Domain: 3 0.733202 2.97982 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: 3007.18, 0.0218676/step Wall: 3021.46, 0.0219483/step, 0.39629 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 7401.4828 10049.7380 5953.7559 3630.4154 -53.7426 1418.2912 0.0000 37543.7891 7103.4858 73047.2158 294.7911 65943.7300 73122.4656 296.6052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE domain-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 7435.7218 9897.3745 6010.4707 3627.5622 -54.5152 1416.8119 0.0000 37560.6580 7132.2883 73026.3724 295.9864 65894.0840 73095.4440 296.9729 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 7462.8245 9982.9076 5972.4126 3651.4152 -54.4478 1358.6139 0.0000 37567.9250 7127.1990 73068.8500 295.7752 65941.6511 73148.8526 296.5987 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 7400.6745 10040.9157 6007.7010 3562.2489 -54.0430 1425.4683 0.0000 37547.3889 7193.3501 73123.7043 298.5204 65930.3542 73202.3242 297.2477 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 7494.0305 9821.7064 5960.5489 3642.0829 -53.7145 1439.8645 0.0000 37531.8434 7216.0252 73052.3873 299.4614 65836.3621 73129.9456 297.7057 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 7393.7307 10080.5088 5995.1531 3614.3800 -53.8757 1395.1269 0.0000 37529.9067 7099.1797 73054.1103 294.6124 65954.9306 73128.0743 296.1856 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 7467.7098 9956.0406 5986.2791 3555.2949 -53.1309 1496.6957 0.0000 37528.4088 7143.6217 73080.9196 296.4567 65937.2980 73156.4914 297.3435 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 7402.7372 9984.7392 6002.4436 3609.8107 -53.0436 1517.2936 0.0000 37530.9642 7106.5230 73101.4678 294.9171 65994.9448 73171.0667 296.9916 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 7440.4387 9934.0464 6032.1011 3571.7814 -52.3114 1410.1714 0.0000 37503.5609 7222.2825 73062.0710 299.7211 65839.7885 73138.1116 297.5125 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 7441.3747 9932.2500 6055.5668 3538.7474 -52.2403 1440.8445 0.0000 37505.4905 7151.1900 73013.2237 296.7708 65862.0337 73081.8335 296.1959 TMD 138000 Domain: 1 0.721564 2.57154 TMD 138000 Domain: 2 0.721564 2.69383 TMD 138000 Domain: 3 0.721564 2.97122 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: 3029.02, 0.0218361/step Wall: 3043.51, 0.0220552/step, 0.392093 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 7442.7544 10058.2388 6041.6078 3587.5508 -52.9205 1389.7018 0.0000 37494.7065 7088.8667 73050.5063 294.1844 65961.6396 73124.6866 296.2376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE domain-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 7373.0547 9903.2433 6089.0494 3585.0427 -51.2487 1450.6313 0.0000 37512.2703 7134.5190 72996.5620 296.0789 65862.0431 73065.5573 295.4532 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 7420.5675 9947.7664 5975.6656 3569.6844 -50.5882 1404.7780 0.0000 37527.0199 7121.4352 72916.3289 295.5360 65794.8936 72994.8935 295.5062 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 7428.4610 9979.2510 6027.7183 3593.3044 -49.9953 1449.9044 0.0000 37513.8087 7021.4835 72963.9361 291.3880 65942.4526 73029.2578 294.5521 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 7432.9638 9942.9576 6061.0148 3635.1253 -51.7779 1402.3605 0.0000 37523.4566 7017.5805 72963.6813 291.2261 65946.1008 73029.7885 294.2206 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 7464.3185 9908.4457 5958.8665 3643.0378 -53.2511 1406.0555 0.0000 37531.1534 7154.7659 73013.3922 296.9192 65858.6264 73092.0583 294.2432 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 7533.6861 10008.2801 6018.8302 3548.1812 -52.2757 1311.4132 0.0000 37534.1466 7097.4937 72999.7554 294.5424 65902.2618 73069.6880 295.7347 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 7406.9215 9893.7767 5989.8963 3598.0587 -51.3628 1546.5544 0.0000 37546.5360 7097.2393 73027.6200 294.5319 65930.3808 73093.5383 294.6999 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 7464.6513 9968.6226 6031.4953 3644.0347 -51.7010 1384.4697 0.0000 37536.5435 7138.7539 73116.8700 296.2547 65978.1161 73194.0045 297.1654 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 7609.1447 10006.9883 5968.6924 3597.3027 -49.9311 1451.4307 0.0000 37537.3126 7145.0474 73265.9877 296.5159 66120.9403 73341.7369 298.4796 TMD 139000 Domain: 1 0.709926 2.55323 TMD 139000 Domain: 2 0.709926 2.70393 TMD 139000 Domain: 3 0.709926 2.95093 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: 3050.84, 0.0218261/step Wall: 3065.42, 0.0219093/step, 0.383413 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 7555.9681 10083.5189 5970.8628 3596.2170 -51.3623 1385.4258 0.0000 37548.7466 7161.0152 73250.3922 297.1785 66089.3770 73323.3949 299.4331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE domain-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 7468.3583 10008.0842 5998.1112 3568.0641 -50.8509 1474.5222 0.0000 37557.3523 7209.0907 73232.7320 299.1736 66023.6414 73300.7149 299.1595 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 7401.2662 10094.1309 5989.2199 3614.2156 -52.4678 1429.1292 0.0000 37545.3083 7203.8112 73224.6135 298.9545 66020.8023 73296.0751 299.0579 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 7390.7335 10104.7495 6026.7021 3569.9141 -52.4813 1381.0160 0.0000 37577.5615 7234.5982 73232.7936 300.2322 65998.1954 73306.8535 300.1393 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 7414.7421 9989.8631 6036.6858 3609.3568 -50.0788 1540.4207 0.0000 37538.3620 7094.9880 73174.3397 294.4384 66079.3517 73231.5835 299.0150 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 7399.7195 9961.0189 5998.9098 3646.6177 -50.7931 1509.3415 0.0000 37526.9473 7184.3615 73176.1232 298.1474 65991.7617 73249.2448 296.9890 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 7375.2351 10052.6578 6019.9500 3575.2384 -50.4900 1510.3050 0.0000 37514.9925 7163.2285 73161.1173 297.2704 65997.8888 73236.6900 298.2550 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 7423.8152 9965.7643 6005.8931 3569.1313 -50.7318 1541.2512 0.0000 37522.3948 7187.2982 73164.8163 298.2693 65977.5181 73234.2361 297.8996 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 7428.8812 10020.5921 5986.2689 3585.4258 -52.3046 1439.8771 0.0000 37547.5863 7191.3288 73147.6556 298.4365 65956.3268 73228.3150 297.4811 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 7432.7924 9956.2994 5962.0225 3638.9973 -50.0635 1445.3347 0.0000 37538.3163 7185.9501 73109.6493 298.2133 65923.6992 73186.4311 298.2326 TMD 140000 Domain: 1 0.698287 2.58831 TMD 140000 Domain: 2 0.698287 2.74001 TMD 140000 Domain: 3 0.698287 2.9402 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: 3072.66, 0.021817/step Wall: 3087.32, 0.021896/step, 0.377098 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 7455.4071 9975.7918 5975.3450 3567.7983 -49.7795 1434.2562 0.0000 37523.5674 7233.0635 73115.4498 300.1685 65882.3863 73188.0820 298.2034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE domain-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 7452.4168 9936.1964 6049.8771 3574.7842 -52.3992 1497.6087 0.0000 37532.5540 7131.3177 73122.3556 295.9461 65991.0380 73199.1172 298.0767 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 7412.6763 9970.6969 5991.8339 3617.9714 -53.6146 1495.8878 0.0000 37525.1116 7137.8862 73098.4496 296.2187 65960.5634 73162.3823 296.8785 LDB: ============= START OF LOAD BALANCING ============== 3093.97 LDB: ============== END OF LOAD BALANCING =============== 3093.97 LDB: =============== DONE WITH MIGRATION ================ 3093.97 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 7415.8952 9947.6662 5963.3280 3588.8768 -52.6010 1458.5830 0.0000 37527.1715 7222.7530 73071.6725 299.7406 65848.9196 73145.7257 296.8891 LDB: ============= START OF LOAD BALANCING ============== 3096.17 LDB: ============== END OF LOAD BALANCING =============== 3096.17 LDB: =============== DONE WITH MIGRATION ================ 3096.17 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 7509.7200 10029.1057 5914.7565 3618.1030 -51.6261 1478.5056 0.0000 37554.9025 7119.8287 73173.2960 295.4693 66053.4673 73243.8610 297.1508 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 7435.7615 10005.6638 6024.7807 3586.0565 -54.3530 1525.8079 0.0000 37541.6582 7119.5270 73184.9025 295.4568 66065.3755 73251.7090 298.6539 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 7461.1148 10041.0022 5994.1129 3605.9743 -52.6092 1372.9959 0.0000 37536.4346 7237.9515 73196.9771 300.3713 65959.0256 73275.5502 297.9103 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 7533.1619 10085.7440 6002.8895 3594.6365 -51.2282 1397.8608 0.0000 37557.6935 7121.7128 73242.4708 295.5475 66120.7580 73316.1273 299.5521 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 7505.9204 9915.7461 5992.7708 3688.7938 -51.0071 1453.2808 0.0000 37572.0696 7128.9665 73206.5408 295.8485 66077.5744 73275.5444 299.0215 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 7452.1208 10056.0707 5981.5308 3545.8868 -51.2733 1406.4366 0.0000 37569.8660 7216.5100 73177.1484 299.4815 65960.6384 73255.9380 298.3666 TMD 141000 Domain: 1 0.686649 2.56953 TMD 141000 Domain: 2 0.686649 2.73585 TMD 141000 Domain: 3 0.686649 2.90769 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: 3094.47, 0.0218064/step Wall: 3109.26, 0.021941/step, 0.371779 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 7410.4206 9956.2784 6012.4909 3650.1102 -52.4306 1421.4686 0.0000 37564.2048 7049.8968 73012.4396 292.5672 65962.5429 73076.2632 295.6150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE domain-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 7437.7604 9987.9062 5983.2603 3598.6136 -52.9716 1492.8862 0.0000 37549.1192 7034.4728 73031.0472 291.9271 65996.5743 73103.5049 293.8678 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 7407.7441 9976.0271 5963.3867 3610.4269 -51.2618 1526.2023 0.0000 37536.4263 7108.7521 73077.7038 295.0096 65968.9517 73148.1397 295.6448 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 7453.0794 10013.9513 5987.2942 3574.9873 -53.3413 1481.8731 0.0000 37523.9546 7118.7978 73100.5964 295.4265 65981.7986 73167.0046 296.5422 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 7446.6805 9939.9861 5993.3794 3593.6184 -52.7170 1422.9745 0.0000 37524.7170 7196.0921 73064.7309 298.6342 65868.6389 73140.8010 296.1211 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 7481.8546 9908.3112 5946.1871 3589.7225 -53.9660 1540.3214 0.0000 37544.6735 7136.3826 73093.4871 296.1563 65957.1045 73160.8106 296.0554 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 7486.8454 9929.7722 6032.9572 3584.8658 -50.6261 1452.0459 0.0000 37550.4397 7170.4864 73156.7864 297.5716 65986.3001 73237.8372 298.3410 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 7486.2895 9859.1171 5948.8013 3705.9034 -49.8789 1406.2972 0.0000 37550.9056 7242.8887 73150.3239 300.5762 65907.4352 73225.4607 298.1729 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 7436.2792 10035.2665 5979.1248 3614.5751 -51.4692 1500.9430 0.0000 37524.7757 7155.3234 73194.8186 296.9423 66039.4952 73265.2728 298.3065 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 7434.1921 9969.0599 6019.8429 3568.6814 -51.6074 1542.6769 0.0000 37538.5697 7165.2760 73186.6915 297.3553 66021.4155 73254.4085 299.4010 TMD 142000 Domain: 1 0.675011 2.56918 TMD 142000 Domain: 2 0.675011 2.71964 TMD 142000 Domain: 3 0.675011 2.96344 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: 3116.32, 0.0218507/step Wall: 3131.21, 0.0219489/step, 0.365815 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 7417.6942 9982.2104 6020.4171 3542.4988 -50.9578 1545.2171 0.0000 37508.3592 7220.8430 73186.2819 299.6613 65965.4390 73261.1728 298.9979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE domain-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 7501.8990 10016.3809 6057.2113 3530.8584 -51.8909 1414.9303 0.0000 37511.5137 7235.0417 73215.9442 300.2506 65980.9026 73288.3913 298.6045 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 7468.7535 9974.7736 6024.7918 3557.9471 -52.5416 1505.4427 0.0000 37523.4502 7259.4323 73262.0496 301.2628 66002.6174 73336.5364 300.2808 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 7469.7597 9997.9479 6063.1725 3634.4793 -52.6270 1413.0314 0.0000 37538.7547 7223.3585 73287.8769 299.7657 66064.5185 73363.2635 301.3220 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 7445.0460 10055.2854 5999.9398 3507.4471 -52.9453 1556.1923 0.0000 37564.5848 7227.9803 73303.5303 299.9575 66075.5500 73365.9370 301.5079 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 7523.1566 10027.7760 5993.2153 3508.4941 -54.0717 1460.1897 0.0000 37552.9199 7206.8275 73218.5073 299.0797 66011.6799 73292.7265 301.6766 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 7435.3363 9965.7566 6067.4513 3576.0154 -51.6074 1382.5472 0.0000 37548.6833 7311.0571 73235.2398 303.4052 65924.1827 73308.0323 299.2122 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 7529.3941 10015.1369 5993.8907 3608.7088 -53.9904 1435.0967 0.0000 37539.8690 7183.5786 73251.6844 298.1149 66068.1058 73325.6714 300.4691 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 7385.6416 9941.2297 6008.9996 3647.2371 -53.7281 1550.5635 0.0000 37529.2188 7269.4203 73278.5825 301.6773 66009.1623 73349.6481 300.8065 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 7574.0413 10051.1744 5944.8293 3568.4152 -52.4797 1418.1751 0.0000 37531.0060 7217.4486 73252.6101 299.5205 66035.1615 73324.3021 299.9171 TMD 143000 Domain: 1 0.663373 2.54439 TMD 143000 Domain: 2 0.663373 2.73393 TMD 143000 Domain: 3 0.663373 2.92166 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: 3138.15, 0.02183/step Wall: 3153.12, 0.0219117/step, 0.359108 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 7481.7464 9944.6863 5947.6545 3704.6836 -51.5325 1517.6236 0.0000 37523.4982 7099.8834 73168.2435 294.6416 66068.3601 73242.2170 298.7101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE domain-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 7408.3479 10089.4437 5980.2783 3612.6888 -53.6674 1472.0526 0.0000 37517.9570 7114.4064 73141.5073 295.2443 66027.1009 73217.0186 297.3452 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 7457.4467 9918.8728 6021.1901 3604.7920 -54.6691 1496.5436 0.0000 37519.8355 7091.9532 73055.9648 294.3125 65964.0116 73126.8406 296.3998 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 7457.9157 9928.5892 5974.3937 3671.6975 -54.0950 1523.8997 0.0000 37508.9252 7023.1476 73034.4736 291.4571 66011.3260 73099.7041 295.3471 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 7414.0255 10011.1890 5980.8364 3565.0131 -51.5440 1503.0064 0.0000 37519.2915 7149.7913 73091.6092 296.7127 65941.8179 73172.6894 295.0314 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 7330.5232 9936.8212 5998.3184 3612.5009 -52.7446 1560.8973 0.0000 37513.7255 7121.1006 73021.1424 295.5221 65900.0418 73098.2654 295.5215 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 7477.8989 9855.1468 6026.4778 3617.6309 -53.3821 1531.0380 0.0000 37512.2488 7051.2411 73018.3002 292.6230 65967.0591 73092.4556 294.9742 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 7427.2262 9994.3649 5961.1380 3629.7012 -53.4519 1432.5296 0.0000 37494.0435 7183.4520 73069.0035 298.1096 65885.5515 73141.7369 294.9344 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 7317.2617 10013.6020 6021.5176 3678.0313 -53.4027 1496.0148 0.0000 37468.1357 7152.6848 73093.8451 296.8328 65941.1603 73172.2151 297.2222 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 7426.6269 10019.6750 6044.4125 3549.8987 -52.9696 1494.0737 0.0000 37489.0627 7204.2330 73175.0130 298.9720 65970.7799 73244.0816 298.3666 TMD 144000 Domain: 1 0.651735 2.60212 TMD 144000 Domain: 2 0.651735 2.70424 TMD 144000 Domain: 3 0.651735 2.93492 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: 3160.01, 0.0218581/step Wall: 3175.06, 0.0219422/step, 0.353513 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 7468.4291 9968.9474 6043.9942 3592.6986 -53.8734 1452.7784 0.0000 37496.3586 7200.6333 73169.9663 298.8227 65969.3330 73245.7518 299.2038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE domain-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 7464.7174 9848.4032 6033.4954 3631.5881 -55.0824 1498.9294 0.0000 37500.4358 7204.3901 73126.8769 298.9786 65922.4867 73198.9897 297.5710 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 7425.1552 9966.3148 6015.4781 3678.7714 -53.2360 1441.4942 0.0000 37515.8989 7201.2815 73191.1581 298.8496 65989.8766 73264.4194 299.1381 LDB: ============= START OF LOAD BALANCING ============== 3181.8 LDB: ============== END OF LOAD BALANCING =============== 3181.8 LDB: =============== DONE WITH MIGRATION ================ 3181.8 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 7502.2107 10116.2585 6026.0614 3587.8868 -52.0626 1355.3599 0.0000 37533.5725 7154.0622 73223.3493 296.8900 66069.2872 73293.7230 299.7931 LDB: ============= START OF LOAD BALANCING ============== 3184.01 LDB: ============== END OF LOAD BALANCING =============== 3184.01 LDB: =============== DONE WITH MIGRATION ================ 3184.01 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 7490.3707 9959.8945 5995.0333 3579.8604 -52.5529 1538.7826 0.0000 37520.5066 7141.8199 73173.7152 296.3819 66031.8953 73245.5049 299.1834 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 7508.2362 9881.4796 5999.6980 3631.3532 -52.3179 1494.5116 0.0000 37497.3110 7156.0679 73116.3396 296.9732 65960.2718 73190.8892 297.2662 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 7449.4630 10004.6634 6030.1869 3627.6834 -52.8142 1418.7857 0.0000 37494.4239 7098.3304 73070.7225 294.5771 65972.3921 73143.2891 296.4601 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 7441.5375 9932.1374 6000.0205 3618.6950 -53.4428 1454.4911 0.0000 37534.9419 7141.8156 73070.1962 296.3817 65928.3806 73144.4935 295.4823 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 7304.3176 10006.1890 5952.1574 3614.2614 -52.0387 1531.4061 0.0000 37537.7901 7103.2698 72997.3527 294.7821 65894.0828 73071.7228 296.1314 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 7464.0542 9990.0845 6009.5986 3552.1736 -53.0355 1390.8977 0.0000 37558.9390 7133.1697 73045.8817 296.0229 65912.7120 73124.5754 295.1112 TMD 145000 Domain: 1 0.640097 2.57281 TMD 145000 Domain: 2 0.640097 2.69803 TMD 145000 Domain: 3 0.640097 2.92156 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: 3181.89, 0.0218887/step Wall: 3197.09, 0.0220287/step, 0.348787 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 7448.7750 10052.2425 6001.2087 3530.3639 -53.8627 1455.8592 0.0000 37548.1634 7169.2452 73151.9953 297.5201 65982.7502 73229.5353 297.1709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE domain-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 7459.3613 9946.0769 6011.7610 3589.5750 -54.3572 1445.1399 0.0000 37576.5053 7192.8792 73166.9415 298.5009 65974.0622 73239.8862 297.1017 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 7358.7002 9969.0551 6051.2830 3632.1389 -55.5418 1495.3376 0.0000 37539.1827 7238.6367 73228.7923 300.3998 65990.1557 73310.2467 298.9282 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 7366.6234 10006.5936 6014.5965 3635.6140 -54.6335 1436.3885 0.0000 37559.3223 7218.1408 73182.6456 299.5492 65964.5048 73257.1443 299.1341 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 7386.7408 9927.6966 6012.9704 3597.0932 -53.3752 1555.0833 0.0000 37562.2363 7196.7689 73185.2142 298.6623 65988.4453 73256.0686 297.7551 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 7363.6567 10075.9730 6022.0488 3622.3822 -53.4807 1485.9280 0.0000 37560.4405 7147.7127 73224.6612 296.6265 66076.9485 73294.0745 298.3536 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 7441.1843 10005.5325 5974.5429 3612.7314 -53.6704 1451.9698 0.0000 37569.6988 7121.5673 73123.5566 295.5415 66001.9893 73197.4949 297.5962 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 7469.9226 10005.9458 5946.6821 3554.2998 -53.4363 1567.5439 0.0000 37550.1755 7144.6432 73185.7767 296.4991 66041.1335 73258.0282 297.4050 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 7583.2632 9875.3673 6022.8094 3592.4087 -51.7122 1420.9512 0.0000 37549.6616 7224.3881 73217.1373 299.8085 65992.7492 73290.1591 299.1313 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 7540.4629 10056.1737 5973.9497 3579.1864 -50.3013 1380.2600 0.0000 37537.1834 7301.0750 73317.9899 302.9909 66016.9149 73390.7349 299.3020 TMD 146000 Domain: 1 0.628459 2.56295 TMD 146000 Domain: 2 0.628459 2.69715 TMD 146000 Domain: 3 0.628459 2.93366 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: 3203.74, 0.0218445/step Wall: 3219.02, 0.0219294/step, 0.341124 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 7411.3506 9991.0412 6017.6913 3616.1405 -53.3598 1502.8740 0.0000 37539.8109 7248.9510 73274.4998 300.8278 66025.5488 73343.7499 300.8552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE domain-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 7501.2641 10082.8767 5972.7008 3551.5912 -51.6440 1440.6712 0.0000 37523.5658 7255.0192 73276.0450 301.0796 66021.0258 73352.9414 300.2044 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 7571.7734 10078.0931 6017.1200 3529.6761 -53.5991 1443.6593 0.0000 37529.2517 7187.0532 73303.0276 298.2591 66115.9744 73369.2692 300.4525 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 7645.7182 9925.1071 6092.4163 3563.3354 -54.5535 1491.1004 0.0000 37505.7537 7205.0901 73373.9677 299.0076 66168.8776 73448.3254 301.0995 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 7454.0602 10091.0995 6025.6653 3517.6537 -51.9858 1555.3106 0.0000 37518.9224 7236.3920 73347.1179 300.3066 66110.7259 73420.2524 302.8280 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 7485.3412 9974.2443 6109.8587 3603.7359 -51.9720 1440.3418 0.0000 37530.2992 7246.2930 73338.1421 300.7175 66091.8492 73408.6593 300.5661 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 7521.6101 9997.3932 5999.1869 3586.2562 -51.5168 1455.0860 0.0000 37541.4151 7289.8991 73339.3298 302.5271 66049.4307 73412.7073 301.9556 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 7436.9250 10060.7940 5988.8110 3612.0507 -51.3273 1422.2272 0.0000 37542.2535 7232.7708 73244.5049 300.1563 66011.7341 73316.3781 300.9645 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 7465.6400 9994.9711 5973.8623 3628.1484 -50.0416 1421.3881 0.0000 37547.5509 7263.2714 73244.7907 301.4221 65981.5193 73316.1354 300.4886 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 7466.4613 10057.9133 5959.5502 3604.8630 -50.5737 1502.9532 0.0000 37520.6079 7255.9686 73317.7436 301.1190 66061.7750 73394.6135 300.6062 TMD 147000 Domain: 1 0.616821 2.54823 TMD 147000 Domain: 2 0.616821 2.7126 TMD 147000 Domain: 3 0.616821 2.91933 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: 3225.52, 0.0217777/step Wall: 3240.88, 0.0218632/step, 0.334021 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 7530.2837 10001.2362 5985.8134 3592.4951 -50.3929 1441.9263 0.0000 37552.4232 7286.0266 73339.8115 302.3664 66053.7848 73413.9616 299.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE domain-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 7488.0703 10055.5156 5958.7394 3592.4612 -51.2353 1497.1343 0.0000 37550.7545 7280.9051 73372.3451 302.1539 66091.4399 73440.5889 301.5091 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 7535.3671 10011.9712 6009.2645 3554.6775 -51.2608 1515.6478 0.0000 37545.3080 7248.9674 73369.9428 300.8285 66120.9754 73446.9864 301.8268 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 7473.4402 9955.0860 6069.8199 3584.2394 -52.0969 1505.3339 0.0000 37554.6135 7347.8394 73438.2754 304.9316 66090.4360 73510.8248 303.3045 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 7476.6709 10111.4115 6013.3542 3582.1820 -53.6332 1408.3762 0.0000 37551.0674 7229.5236 73318.9525 300.0216 66089.4289 73398.0669 302.5421 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 7362.6127 9899.7053 6051.0125 3650.8216 -53.3405 1602.3889 0.0000 37553.3009 7255.5925 73322.0938 301.1034 66066.5013 73394.0944 300.9726 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 7483.8897 10091.6069 5993.1682 3555.8917 -55.0424 1417.3758 0.0000 37549.7933 7265.4475 73302.1308 301.5124 66036.6833 73381.7295 300.7723 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 7457.0109 9994.4264 6025.6280 3588.3848 -53.4995 1478.6181 0.0000 37518.0298 7239.9738 73248.5723 300.4553 66008.5985 73324.9036 298.7043 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 7422.9335 10029.3158 5996.8467 3569.5802 -55.7721 1499.5359 0.0000 37529.2358 7226.1517 73217.8275 299.8817 65991.6758 73293.5279 298.6919 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 7559.1872 9958.4009 5983.2804 3640.5891 -53.8050 1355.7658 0.0000 37514.1477 7222.2248 73179.7908 299.7187 65957.5660 73263.2803 299.3803 TMD 148000 Domain: 1 0.605182 2.53469 TMD 148000 Domain: 2 0.605182 2.69019 TMD 148000 Domain: 3 0.605182 2.9427 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: 3247.32, 0.0218032/step Wall: 3262.85, 0.0219644/step, 0.329465 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 7361.6467 10041.0269 6027.7986 3617.5097 -53.0101 1446.9484 0.0000 37519.1059 7189.4393 73150.4655 298.3581 65961.0262 73222.1732 296.9459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE domain-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 7517.1851 10007.3465 5937.2503 3560.5226 -53.0111 1475.0825 0.0000 37517.3270 7160.4770 73122.1800 297.1562 65961.7030 73199.7749 297.3037 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 7597.2599 9847.1230 5984.3147 3606.8281 -54.6197 1466.5791 0.0000 37545.9507 7107.5848 73101.0207 294.9612 65993.4359 73174.3674 296.8486 LDB: ============= START OF LOAD BALANCING ============== 3269.53 LDB: ============== END OF LOAD BALANCING =============== 3269.53 LDB: =============== DONE WITH MIGRATION ================ 3269.53 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 7518.8099 9933.5535 5952.8155 3593.0619 -53.9992 1408.9270 0.0000 37532.8461 7210.9063 73096.9211 299.2490 65886.0148 73169.7424 296.9175 LDB: ============= START OF LOAD BALANCING ============== 3271.72 LDB: ============== END OF LOAD BALANCING =============== 3271.72 LDB: =============== DONE WITH MIGRATION ================ 3271.72 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 7407.9221 10002.2019 5990.8561 3581.7449 -53.6502 1533.7113 0.0000 37513.6991 7225.7747 73202.2599 299.8660 65976.4851 73276.1969 299.1724 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 7533.8048 9977.7609 5995.2656 3606.8815 -52.7822 1380.8980 0.0000 37521.8133 7238.5110 73202.1528 300.3946 65963.6418 73274.0052 299.7137 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 7472.7402 9964.5495 6045.9759 3641.3366 -55.2751 1401.3386 0.0000 37526.3395 7191.6187 73188.6238 298.4486 65997.0051 73267.9510 299.0131 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 7428.1690 10056.4695 6025.0167 3586.0575 -53.3891 1356.6740 0.0000 37532.0646 7295.2823 73226.3444 302.7505 65931.0622 73303.6192 299.1845 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 7406.6818 9975.5780 5992.8386 3662.1202 -53.6689 1573.5018 0.0000 37526.8417 7207.2203 73291.1136 299.0960 66083.8933 73362.6991 300.4791 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 7455.0637 10104.8017 6039.6890 3587.7324 -51.8729 1436.8393 0.0000 37518.0687 7185.2754 73275.5974 298.1853 66090.3220 73350.0331 298.9551 TMD 149000 Domain: 1 0.593544 2.55462 TMD 149000 Domain: 2 0.593544 2.65764 TMD 149000 Domain: 3 0.593544 2.93042 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: 3269.12, 0.0218026/step Wall: 3284.74, 0.0218897/step, 0.322265 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 7417.6871 10151.0474 5988.4802 3622.7436 -53.6261 1415.4106 0.0000 37529.6234 7184.5423 73255.9085 298.1549 66071.3661 73330.2874 298.9181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE domain-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 7417.1474 10069.2145 5997.4336 3554.8495 -52.7973 1441.9236 0.0000 37551.2458 7137.0355 73116.0525 296.1834 65979.0170 73184.0579 298.3957 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 7344.9314 10040.4008 6044.0531 3611.9778 -53.9855 1461.3809 0.0000 37521.4090 7178.0419 73148.2095 297.8851 65970.1677 73215.8163 297.2145 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 7409.4041 9998.3862 6024.8351 3562.6878 -55.0534 1479.6374 0.0000 37528.7097 7161.0167 73109.6236 297.1786 65948.6069 73178.2501 297.7562 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 7482.4710 10195.9155 6007.4219 3623.3051 -54.8115 1384.5528 0.0000 37515.9096 7074.8288 73229.5932 293.6018 66154.7644 73305.1163 298.6947 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 7516.8650 9995.2802 6010.7349 3570.3811 -54.2664 1466.7004 0.0000 37522.4621 7172.9775 73201.1346 297.6750 66028.1571 73270.7504 298.7093 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 7515.3871 9935.9623 6003.1340 3605.9730 -55.4959 1441.8101 0.0000 37535.2747 7241.5537 73223.5989 300.5208 65982.0453 73294.4353 298.4988 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 7457.2268 10146.5346 5994.2007 3541.8306 -54.3650 1521.4134 0.0000 37516.4020 7122.3431 73245.5861 295.5737 66123.2430 73313.8239 299.6674 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 7325.4302 10030.9275 6000.7556 3618.1755 -52.8182 1503.9151 0.0000 37500.8788 7268.6579 73195.9222 301.6456 65927.2643 73266.1561 299.6832 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 7418.3534 9997.4736 5964.3800 3578.1598 -51.6979 1461.6490 0.0000 37494.5900 7137.3371 73000.2451 296.1959 65862.9080 73072.5720 296.3495 TMD 150000 Domain: 1 0.581906 2.52117 TMD 150000 Domain: 2 0.581906 2.69139 TMD 150000 Domain: 3 0.581906 2.96108 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: 3290.9, 0.0217785/step Wall: 3306.6, 0.0218653/step, 0.315833 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 7385.1425 10007.1213 5939.3054 3689.1710 -52.3948 1422.7745 0.0000 37535.7886 7152.8367 73079.7453 296.8391 65926.9086 73157.2550 295.1388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE domain-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 7402.8802 10012.6537 5953.5729 3647.1304 -52.0121 1480.8596 0.0000 37546.8063 7128.1476 73120.0387 295.8145 65991.8910 73190.1889 295.8922 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 7406.1516 10056.8139 6008.6965 3641.0273 -51.8360 1450.4842 0.0000 37527.1861 7175.8350 73214.3587 297.7935 66038.5237 73285.2199 299.7607 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 7373.7767 10015.1904 6016.7179 3630.6310 -52.9053 1510.0344 0.0000 37527.2725 7207.9729 73228.6905 299.1272 66020.7175 73297.9950 300.1494 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 7403.3813 9976.6193 6007.5631 3667.0362 -52.8309 1487.2009 0.0000 37527.9816 7154.7612 73171.7127 296.9190 66016.9515 73245.1794 298.0347 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 7426.4023 9973.8252 6111.6059 3574.5128 -52.4304 1513.0244 0.0000 37553.3699 7063.0459 73163.3559 293.1128 66100.3099 73237.8858 297.1294 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 7521.6019 9982.2739 6015.9586 3661.4819 -50.4999 1435.3444 0.0000 37520.2989 7134.9073 73221.3670 296.0951 66086.4597 73291.2766 297.6804 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 7483.1756 10044.8306 5994.8458 3595.9662 -52.7156 1422.9117 0.0000 37526.0431 7207.1203 73222.1776 299.0919 66015.0573 73296.2282 298.0376 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 7452.5491 10021.5739 5969.1473 3645.3943 -51.6468 1547.0843 0.0000 37537.2352 7200.8683 73322.2056 298.8324 66121.3373 73391.3394 299.1894 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 7508.5380 10092.8270 5935.2445 3594.4709 -51.5653 1517.4225 0.0000 37534.3186 7202.7515 73334.0078 298.9106 66131.2562 73406.4172 300.0132 TMD 151000 Domain: 1 0.570268 2.53563 TMD 151000 Domain: 2 0.570268 2.64207 TMD 151000 Domain: 3 0.570268 2.91138 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: 3312.72, 0.0218159/step Wall: 3328.62, 0.0220217/step, 0.311975 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 7446.5626 10070.1025 6024.3081 3626.9260 -52.7534 1448.8628 0.0000 37533.9976 7193.2834 73291.2894 298.5176 66098.0060 73378.1066 298.5651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE domain-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 7547.6078 9995.1114 5968.1606 3652.4585 -53.3346 1516.1956 0.0000 37512.6187 7230.4994 73369.3172 300.0621 66138.8178 73442.5902 299.6370 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 7439.6463 10056.4036 6028.9310 3643.2452 -52.6423 1544.4345 0.0000 37544.8467 7176.2913 73381.1564 297.8125 66204.8651 73455.9760 299.8873 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 7509.3459 10114.5567 6028.0871 3537.9075 -50.0113 1433.8383 0.0000 37539.4976 7199.1006 73312.3224 298.7590 66113.2218 73386.1993 299.3395 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 7457.0942 10054.9819 6008.9435 3580.3875 -51.4644 1542.7140 0.0000 37559.4513 7232.0218 73384.1298 300.1253 66152.1081 73454.2299 299.5542 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 7441.2758 9977.1289 6039.7499 3622.1827 -53.8255 1494.4412 0.0000 37517.8524 7264.7920 73303.5974 301.4852 66038.8054 73378.1677 299.4017 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 7461.4693 9921.2845 6013.4188 3695.7172 -53.6601 1487.5591 0.0000 37497.7131 7209.5253 73233.0272 299.1917 66023.5019 73315.7086 299.5268 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 7635.6700 10082.9651 5958.2177 3567.6718 -51.4508 1448.6198 0.0000 37508.7649 7128.6453 73279.1038 295.8352 66150.4585 73350.6207 298.8554 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 7467.5815 9925.5784 5963.8221 3616.7813 -49.8361 1515.5859 0.0000 37538.7756 7140.0732 73118.3619 296.3094 65978.2887 73198.0633 298.9053 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 7502.0397 10116.4135 5953.4370 3557.3857 -50.7805 1417.3653 0.0000 37525.1168 7160.5607 73181.5383 297.1597 66020.9776 73267.3696 297.5875 TMD 152000 Domain: 1 0.55863 2.52903 TMD 152000 Domain: 2 0.55863 2.66567 TMD 152000 Domain: 3 0.55863 2.93486 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: 3336.07, 0.023348/step Wall: 3352.13, 0.0235036/step, 0.326438 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 7426.0487 10046.2788 5963.2317 3661.6318 -50.9936 1484.4375 0.0000 37515.6736 7149.9452 73196.2538 296.7191 66046.3086 73266.6027 297.7698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE domain-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 7376.5582 10010.7347 5997.8937 3655.2779 -49.8242 1460.5957 0.0000 37511.6595 7273.5531 73236.4486 301.8488 65962.8955 73308.4660 298.4789 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 7546.0528 9933.8759 6030.2700 3583.7331 -49.9703 1472.5259 0.0000 37516.3392 7233.2253 73266.0518 300.1752 66032.8265 73338.9189 299.0762 LDB: ============= START OF LOAD BALANCING ============== 3359.52 LDB: ============== END OF LOAD BALANCING =============== 3359.52 LDB: =============== DONE WITH MIGRATION ================ 3359.52 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 7487.1389 9951.1371 6018.3079 3635.0913 -51.8429 1510.6098 0.0000 37519.4722 7203.7943 73273.7085 298.9538 66069.9142 73349.9732 298.8064 LDB: ============= START OF LOAD BALANCING ============== 3361.96 LDB: ============== END OF LOAD BALANCING =============== 3361.96 LDB: =============== DONE WITH MIGRATION ================ 3361.96 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 7458.9470 9806.8357 6055.8416 3615.8877 -53.1001 1605.5175 0.0000 37510.7996 7295.4998 73296.2288 302.7596 66000.7290 73367.2176 298.4207 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 7472.6351 10052.5024 6029.3226 3587.0481 -52.8459 1481.2816 0.0000 37505.1205 7249.9172 73324.9817 300.8679 66075.0645 73402.7368 301.5698 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 7471.0583 9935.6415 5986.4620 3703.2646 -52.6742 1402.4763 0.0000 37514.9033 7274.8518 73235.9836 301.9027 65961.1318 73313.8888 299.6594 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 7360.4568 10072.6016 5997.4994 3606.6540 -52.0686 1526.1519 0.0000 37518.3751 7205.3834 73235.0536 299.0198 66029.6702 73305.8810 299.1055 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 7474.2828 10069.8567 6031.5310 3636.9035 -52.2429 1505.1992 0.0000 37509.5354 7158.9990 73334.0646 297.0949 66175.0656 73405.8015 299.4850 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 7504.6683 10042.8069 5990.0273 3614.1512 -52.6268 1432.7633 0.0000 37506.6658 7251.0790 73289.5350 300.9161 66038.4560 73367.1546 301.1540 TMD 153000 Domain: 1 0.546992 2.51797 TMD 153000 Domain: 2 0.546992 2.64075 TMD 153000 Domain: 3 0.546992 2.94095 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: 3360.26, 0.0241972/step Wall: 3376.42, 0.024292/step, 0.330641 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 7376.7309 10070.0306 5960.3657 3591.9232 -52.1180 1572.7444 0.0000 37511.8628 7259.6402 73291.1799 301.2714 66031.5396 73365.6128 299.2050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE domain-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 7432.5100 10008.5141 5985.2064 3574.8466 -51.5119 1587.7851 0.0000 37494.5616 7233.4242 73265.3361 300.1835 66031.9119 73332.7042 299.0002 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 7580.8551 9960.9094 6033.8251 3592.5452 -50.8642 1480.0353 0.0000 37467.6770 7237.6965 73302.6794 300.3608 66064.9829 73382.1436 299.9994 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 7540.8866 9982.1505 6029.4404 3591.9523 -52.3691 1511.9816 0.0000 37476.4659 7207.8589 73288.3670 299.1225 66080.5081 73361.9249 300.2962 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 7464.1886 9909.7653 5970.8126 3681.8536 -51.0590 1569.3733 0.0000 37486.9445 7281.2003 73313.0792 302.1661 66031.8789 73382.2523 300.9000 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 7504.8861 10082.2641 5973.6531 3615.3309 -51.8447 1469.7212 0.0000 37472.2096 7268.1927 73334.4129 301.6263 66066.2202 73411.2977 300.4096 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 7517.8540 10079.2696 6028.6887 3584.8236 -51.1174 1538.1608 0.0000 37486.7094 7192.0687 73376.4574 298.4672 66184.3887 73450.0584 301.4116 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 7531.5019 9967.3978 6023.8885 3653.0940 -52.9084 1455.6290 0.0000 37484.1880 7255.3185 73318.1093 301.0921 66062.7908 73397.0640 302.1432 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 7483.1639 10027.5851 5997.5164 3691.1994 -51.6941 1515.3658 0.0000 37503.0294 7236.7599 73402.9258 300.3219 66166.1659 73476.8076 301.4224 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 7618.3786 9980.3888 6026.7734 3604.0069 -51.4729 1498.7053 0.0000 37524.9658 7305.9825 73507.7284 303.1946 66201.7460 73576.3965 303.5815 TMD 154000 Domain: 1 0.535354 2.52351 TMD 154000 Domain: 2 0.535354 2.65561 TMD 154000 Domain: 3 0.535354 2.94616 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: 3384.34, 0.0240828/step Wall: 3400.79, 0.0243721/step, 0.324961 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 7565.7513 9975.2163 6021.6743 3642.1555 -51.7621 1504.9253 0.0000 37534.8231 7222.4458 73415.2296 299.7279 66192.7838 73483.9834 303.7657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE domain-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 7441.3098 10071.5643 5978.0799 3667.6982 -54.1794 1544.8448 0.0000 37514.8922 7172.0752 73336.2849 297.6375 66164.2097 73410.2454 302.8596 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 7576.7094 9977.6837 6031.4233 3694.7148 -53.0779 1379.8868 0.0000 37528.7257 7208.7372 73344.8030 299.1590 66136.0659 73420.4950 299.3931 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 7491.9663 9974.9975 6047.1941 3639.3208 -54.4294 1531.4383 0.0000 37491.4899 7221.3344 73343.3119 299.6817 66121.9775 73417.0119 300.3243 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 7511.7235 10027.2116 6038.7652 3681.6106 -54.3590 1496.6355 0.0000 37505.0726 7194.7191 73401.3791 298.5772 66206.6600 73474.1762 301.0690 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 7527.7041 10049.2743 6053.3003 3565.7780 -54.6377 1489.5288 0.0000 37531.6165 7221.2145 73383.7789 299.6768 66162.5644 73465.7985 299.6588 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 7509.6617 9878.6194 6077.8307 3666.5611 -53.8003 1545.0053 0.0000 37536.9893 7216.4123 73377.2794 299.4775 66160.8672 73454.3476 299.6400 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 7542.2837 9894.2311 6063.6707 3682.0623 -53.8839 1562.3418 0.0000 37538.4627 7155.3714 73384.5398 296.9443 66229.1684 73458.4061 299.4758 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 7554.9594 9971.1213 6065.7311 3656.3062 -53.1441 1479.2273 0.0000 37539.7823 7193.6470 73407.6305 298.5327 66213.9835 73484.6899 299.9994 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 7465.5387 9937.5904 6067.7745 3647.8028 -52.9544 1575.3832 0.0000 37530.1411 7160.7733 73332.0497 297.1685 66171.2764 73393.8324 300.2346 TMD 155000 Domain: 1 0.523716 2.5045 TMD 155000 Domain: 2 0.523716 2.63125 TMD 155000 Domain: 3 0.523716 2.92439 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: 3407.45, 0.0231031/step Wall: 3424.04, 0.0232458/step, 0.303487 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 7373.0502 10067.0059 5992.3061 3674.5055 -52.6458 1532.9314 0.0000 37532.0439 7263.2672 73382.4644 301.4219 66119.1972 73454.3363 299.7475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE domain-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 7425.8100 10116.8181 5977.5160 3551.6291 -51.2412 1568.3526 0.0000 37519.0914 7252.2943 73360.2704 300.9666 66107.9761 73434.6447 301.3331 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 7386.1756 10132.6690 6011.6907 3618.8713 -51.3207 1459.0956 0.0000 37527.0763 7291.7011 73375.9589 302.6019 66084.2578 73450.7465 300.0421 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 7485.4027 10064.6175 6039.6449 3608.4346 -51.4362 1495.1289 0.0000 37533.7530 7145.7762 73321.3216 296.5461 66175.5454 73398.3002 299.9274 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 7401.3457 9954.9732 6069.1062 3654.9473 -50.7243 1533.3632 0.0000 37540.1892 7230.0180 73333.2186 300.0421 66103.2006 73399.2071 299.2646 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 7452.1343 9954.4308 5990.3720 3709.7009 -52.3437 1516.1849 0.0000 37565.6193 7107.9248 73244.0234 294.9753 66136.0985 73319.1913 297.3595 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 7421.1080 9922.1833 6041.5916 3650.3478 -51.8220 1551.7436 0.0000 37550.4815 7150.9259 73236.5598 296.7598 66085.6338 73304.7728 296.6851 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 7414.2153 9977.5460 6018.5082 3583.5369 -51.2709 1582.7149 0.0000 37549.8727 7142.3222 73217.4452 296.4028 66075.1230 73286.7690 298.0992 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 7359.5786 9925.0795 5960.3890 3707.9131 -50.0878 1548.3835 0.0000 37549.7874 7239.9514 73240.9947 300.4543 66001.0433 73315.5639 297.6083 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 7512.2702 9989.0881 6005.7878 3584.5291 -49.8106 1434.6683 0.0000 37540.2738 7236.3053 73253.1120 300.3030 66016.8067 73331.5149 298.5652 TMD 156000 Domain: 1 0.512077 2.51196 TMD 156000 Domain: 2 0.512077 2.65178 TMD 156000 Domain: 3 0.512077 2.92696 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: 3431.46, 0.0240107/step Wall: 3448.14, 0.0241001/step, 0.307946 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 7385.8635 10014.0151 6070.2461 3537.0051 -50.8815 1553.3621 0.0000 37556.1571 7111.9963 73177.7637 295.1443 66065.7674 73240.5321 297.8274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE domain-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 7514.0772 10038.7932 6009.9608 3565.0303 -51.3887 1475.8368 0.0000 37540.9394 7123.0123 73216.2613 295.6014 66093.2490 73282.0633 296.3821 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 7410.5896 9984.6327 6040.9580 3646.3690 -52.1523 1501.7540 0.0000 37541.2023 7046.0955 73119.4488 292.4094 66073.3533 73181.2726 295.9374 LDB: ============= START OF LOAD BALANCING ============== 3455.47 LDB: ============== END OF LOAD BALANCING =============== 3455.47 LDB: =============== DONE WITH MIGRATION ================ 3455.47 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 7457.4735 9900.3774 6000.9718 3695.8024 -52.4675 1529.0877 0.0000 37537.3981 7130.6650 73199.3083 295.9190 66068.6433 73267.6862 296.7255 LDB: ============= START OF LOAD BALANCING ============== 3457.89 LDB: ============== END OF LOAD BALANCING =============== 3457.89 LDB: =============== DONE WITH MIGRATION ================ 3457.89 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 7497.6075 10082.2101 5981.4056 3580.0098 -52.2541 1494.7049 0.0000 37564.7040 7121.6119 73269.9997 295.5433 66148.3878 73341.6983 296.0830 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 7506.9873 10131.2668 6027.6398 3552.7102 -50.2215 1449.4142 0.0000 37580.6097 6995.8318 73194.2383 290.3235 66198.4065 73267.5627 296.3188 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 7417.0842 10039.3691 6053.3620 3607.0244 -51.3300 1513.0352 0.0000 37562.0208 7157.7424 73298.3082 297.0427 66140.5658 73366.6795 297.7095 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 7422.6004 10045.3483 6025.8199 3643.8090 -52.5887 1403.8713 0.0000 37570.2505 7133.4347 73192.5453 296.0339 66059.1106 73265.1509 297.4486 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 7400.8353 10001.3575 5990.3020 3614.8554 -51.5804 1423.7552 0.0000 37593.4465 7266.1582 73239.1298 301.5419 65972.9716 73318.6548 298.9160 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 7383.6077 10162.6932 6035.7885 3573.6214 -49.9567 1395.2486 0.0000 37585.6299 7132.0247 73218.6573 295.9754 66086.6325 73291.4950 297.8759 TMD 157000 Domain: 1 0.500439 2.52515 TMD 157000 Domain: 2 0.500439 2.64073 TMD 157000 Domain: 3 0.500439 2.88872 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: 3455.45, 0.0239941/step Wall: 3472.22, 0.0240819/step, 0.301024 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 7389.8629 9897.8206 6080.7443 3662.7114 -51.7527 1535.6377 0.0000 37570.9350 7106.9635 73192.9227 294.9354 66085.9592 73261.8609 296.9891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE domain-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 7398.5143 9987.6379 5998.2490 3674.0909 -49.8866 1537.0514 0.0000 37546.9149 7162.1373 73254.7091 297.2251 66092.5718 73319.5754 297.4732 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 7517.7301 9964.9912 6071.7101 3588.0546 -50.2393 1594.6026 0.0000 37541.0654 7154.1699 73382.0847 296.8944 66227.9148 73444.2686 297.6603 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 7389.6031 10054.5255 6005.6542 3639.4378 -52.8175 1540.0264 0.0000 37545.1923 7247.7096 73369.3313 300.7763 66121.6218 73445.0521 299.6893 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 7428.0809 10091.0910 6055.4526 3607.1107 -52.2120 1558.1321 0.0000 37540.3708 7172.1411 73400.1672 297.6402 66228.0261 73470.9808 298.8749 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 7360.9462 10050.3394 6054.0825 3644.9061 -51.9351 1546.2002 0.0000 37547.7358 7168.7515 73321.0265 297.4996 66152.2751 73386.9822 298.0072 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 7472.8881 10007.6720 5978.2543 3637.6717 -51.6542 1489.2227 0.0000 37534.9454 7134.6265 73203.6266 296.0834 66069.0001 73279.0059 295.7996 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 7416.4980 9945.7437 6065.5865 3644.6389 -51.6163 1530.2540 0.0000 37528.1083 7151.1751 73230.3881 296.7702 66079.2131 73302.0221 296.9374 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 7458.0041 9974.9213 5972.4728 3582.2915 -50.9897 1563.0689 0.0000 37539.6420 7108.2185 73147.6293 294.9875 66039.4108 73225.2867 295.5498 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 7480.6184 10100.8523 5980.1755 3567.9327 -51.8375 1521.3919 0.0000 37530.5839 7173.9108 73303.6279 297.7137 66129.7171 73374.9136 296.3690 TMD 158000 Domain: 1 0.488801 2.49295 TMD 158000 Domain: 2 0.488801 2.633 TMD 158000 Domain: 3 0.488801 2.88304 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: 3477.51, 0.0220582/step Wall: 3494.43, 0.0222071/step, 0.27142 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 7480.6380 10016.6394 6022.0427 3603.4275 -52.2067 1599.9243 0.0000 37534.8126 7090.2072 73295.4851 294.2400 66205.2779 73361.9255 298.1944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE domain-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 7534.2599 9811.7685 6021.6848 3672.5726 -52.2496 1596.4627 0.0000 37521.1441 7155.9909 73261.6339 296.9700 66105.6430 73327.8812 296.7432 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 7474.7470 9848.3515 6049.6059 3705.7167 -50.7615 1538.1376 0.0000 37537.6370 7047.0046 73150.4389 292.4471 66103.4343 73228.1941 295.5044 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 7389.2254 10006.3210 5976.8480 3621.8877 -50.9743 1524.8741 0.0000 37529.9749 7057.2383 73055.3950 292.8718 65998.1567 73125.8986 295.0464 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 7368.0434 9985.6981 5952.1181 3612.1968 -54.1839 1530.6167 0.0000 37543.9554 7014.7358 72953.1802 291.1080 65938.4444 73022.6112 292.7048 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 7342.5745 9970.4205 5984.6051 3651.7212 -52.9432 1439.8940 0.0000 37537.9671 7050.6519 72924.8911 292.5985 65874.2391 72991.4681 291.5260 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 7397.5675 9884.3634 6060.6497 3653.5874 -52.4826 1415.9450 0.0000 37554.8513 7118.1638 73032.6455 295.4002 65914.4817 73115.0399 292.2448 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 7461.1482 9957.2502 6005.7765 3609.3254 -52.2527 1505.6187 0.0000 37559.9159 7019.4494 73066.2314 291.3036 66046.7821 73138.1345 293.0464 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 7528.8213 9795.8021 5973.9293 3677.8382 -52.6680 1644.5918 0.0000 37533.6534 7094.8062 73196.7742 294.4309 66101.9680 73269.2741 294.0527 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 7478.5684 10009.3811 6056.4336 3597.1624 -52.7596 1487.5018 0.0000 37544.7737 7126.5955 73247.6569 295.7501 66121.0615 73322.6508 296.0568 TMD 159000 Domain: 1 0.477163 2.50879 TMD 159000 Domain: 2 0.477163 2.62605 TMD 159000 Domain: 3 0.477163 2.90121 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: 3499.46, 0.0219508/step Wall: 3516.46, 0.0220312/step, 0.26315 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 7548.2182 9969.1827 6064.4843 3635.2881 -52.3490 1450.8572 0.0000 37545.2760 7139.2873 73300.2447 296.2768 66160.9574 73370.7369 296.7715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE domain-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 7423.1982 9984.5311 6072.4453 3620.4385 -54.4415 1467.2729 0.0000 37558.4230 7196.2544 73268.1220 298.6409 66071.8676 73333.2801 298.9148 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 7478.9410 10040.7313 6095.2162 3562.8361 -52.9825 1500.6037 0.0000 37550.1342 7111.0811 73286.5610 295.1063 66175.4799 73361.9307 298.4652 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 7367.7066 10073.5302 6047.8663 3621.9592 -52.7797 1515.2066 0.0000 37528.4330 7257.3967 73359.3188 301.1783 66101.9222 73433.5719 299.0428 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 7463.4751 10103.2842 6057.1498 3555.9268 -52.7223 1549.2122 0.0000 37546.6388 7167.6197 73390.5843 297.4526 66222.9646 73458.9756 298.9278 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 7485.1619 10006.7669 6098.7296 3593.3564 -50.9623 1447.9291 0.0000 37568.2218 7261.7117 73410.9152 301.3574 66149.2035 73481.0832 299.8160 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 7454.1480 10028.8077 6047.4756 3643.3821 -51.1403 1461.1739 0.0000 37580.5833 7241.8113 73406.2415 300.5315 66164.4302 73483.1555 299.0464 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 7481.8330 10066.3844 6018.8517 3661.6687 -52.0658 1440.3110 0.0000 37567.6374 7183.0911 73367.7115 298.0947 66184.6204 73448.0594 299.2069 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 7494.8115 10030.1181 6067.8928 3685.7641 -51.5900 1513.6229 0.0000 37573.1315 7082.1721 73395.9231 293.9066 66313.7510 73467.2991 299.2826 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 7428.0086 10074.1000 6042.9943 3584.0137 -53.2771 1508.4376 0.0000 37550.1647 7254.3128 73388.7547 301.0503 66134.4419 73470.0903 299.0720 TMD 160000 Domain: 1 0.465525 2.47288 TMD 160000 Domain: 2 0.465525 2.63408 TMD 160000 Domain: 3 0.465525 2.89491 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: 3521.4, 0.0219408/step Wall: 3538.48, 0.0220223/step, 0.256927 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 7509.4024 10102.6414 5994.8703 3551.3296 -53.6856 1489.4468 0.0000 37564.7556 7301.3555 73460.1160 303.0026 66158.7605 73533.8585 299.7851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE domain-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 7410.9329 10069.5148 5989.5210 3601.5725 -54.9906 1525.4561 0.0000 37579.7384 7294.5542 73416.2994 302.7203 66121.7451 73486.3134 300.7361 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 7412.1089 10044.6345 6042.9851 3637.7588 -53.4516 1444.6766 0.0000 37574.1191 7259.3989 73362.2304 301.2614 66102.8315 73437.8365 300.3062 LDB: ============= START OF LOAD BALANCING ============== 3545.2 LDB: ============== END OF LOAD BALANCING =============== 3545.2 LDB: =============== DONE WITH MIGRATION ================ 3545.2 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 7463.3536 9967.7924 6003.0014 3666.2995 -52.2727 1396.2237 0.0000 37587.8809 7254.2326 73286.5113 301.0470 66032.2787 73365.0228 299.3232 LDB: ============= START OF LOAD BALANCING ============== 3547.42 LDB: ============== END OF LOAD BALANCING =============== 3547.42 LDB: =============== DONE WITH MIGRATION ================ 3547.42 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 7494.7405 10018.5087 6005.7491 3560.3473 -52.2753 1510.7018 0.0000 37571.8655 7186.4253 73296.0629 298.2330 66109.6376 73362.5446 297.7507 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 7367.5117 9998.1781 6008.7341 3568.8993 -53.5768 1690.5239 0.0000 37529.9517 7120.2132 73230.4352 295.4853 66110.2220 73302.0162 297.1610 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 7478.9620 9932.8006 5991.7097 3609.7947 -53.0595 1484.3699 0.0000 37538.0245 7202.5583 73185.1601 298.9025 65982.6019 73271.7497 296.5731 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 7488.0118 10008.9508 6011.6475 3609.7147 -51.9779 1469.7915 0.0000 37535.6022 7127.0686 73198.8091 295.7698 66071.7405 73268.5662 295.7711 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 7409.7294 9989.9686 6002.8988 3664.7928 -51.7156 1444.8251 0.0000 37554.4411 7071.5422 73086.4823 293.4654 66014.9401 73164.8628 295.3878 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 7429.8874 9957.0371 6020.1290 3651.7591 -51.7579 1601.5055 0.0000 37556.7821 7054.4026 73219.7448 292.7542 66165.3422 73293.6719 295.7928 TMD 161000 Domain: 1 0.453887 2.48691 TMD 161000 Domain: 2 0.453887 2.61229 TMD 161000 Domain: 3 0.453887 2.8795 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: 3543.37, 0.0219719/step Wall: 3560.67, 0.0221886/step, 0.252703 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 7495.2133 10072.5852 6023.0099 3622.8092 -53.0331 1513.3966 0.0000 37529.4820 7100.7007 73304.1637 294.6755 66203.4630 73370.3301 297.3447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE domain-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 7452.7190 10126.8853 5985.1513 3581.9527 -52.3437 1516.3158 0.0000 37556.9767 7138.0883 73305.7454 296.2271 66167.6571 73377.9899 298.2495 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 7406.2700 9945.0912 6071.1080 3607.4467 -53.3101 1516.4008 0.0000 37542.5975 7109.2899 73144.8941 295.0320 66035.6042 73225.2577 297.6933 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 7383.3807 9968.9015 6017.4277 3626.5136 -55.0200 1566.0933 0.0000 37548.7551 7198.7941 73254.8459 298.7463 66056.0518 73326.2185 296.6809 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 7515.4073 9987.7138 6001.2786 3696.4934 -52.2878 1428.9537 0.0000 37573.3056 7268.6120 73419.4767 301.6437 66150.8647 73493.8603 299.2069 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 7571.7648 10020.9343 5983.6252 3605.6981 -51.5717 1477.5535 0.0000 37575.1929 7294.7565 73477.9536 302.7287 66183.1971 73557.8715 300.8481 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 7480.2175 10021.3647 6061.1239 3665.5462 -53.6045 1527.2811 0.0000 37551.6915 7147.6934 73401.3137 296.6257 66253.6203 73478.8540 301.0303 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 7455.6280 10087.6784 6050.1284 3581.0471 -53.3236 1434.8909 0.0000 37538.7409 7266.3860 73361.1761 301.5514 66094.7901 73430.9264 299.7526 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 7545.7017 9964.7025 6076.6753 3588.1347 -53.5230 1483.2551 0.0000 37552.6761 7207.2473 73364.8697 299.0971 66157.6224 73440.4329 300.2616 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 7464.4702 10005.5725 6057.8568 3610.8562 -53.6643 1547.6436 0.0000 37568.7306 7114.4150 73315.8806 295.2446 66201.4657 73383.3808 298.9642 TMD 162000 Domain: 1 0.442249 2.4842 TMD 162000 Domain: 2 0.442249 2.65006 TMD 162000 Domain: 3 0.442249 2.87736 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: 3565.41, 0.0220337/step Wall: 3582.78, 0.0221165/step, 0.245739 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 7540.4472 10083.1176 6043.6291 3616.5423 -55.5326 1465.0557 0.0000 37541.2343 7151.3186 73385.8122 296.7761 66234.4936 73466.4290 300.3794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE domain-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 7437.9431 10005.3144 6116.5796 3606.1948 -53.5540 1511.0213 0.0000 37532.2861 7195.8865 73351.6718 298.6257 66155.7853 73420.2564 300.5622 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 7520.5911 9999.3340 6034.0470 3645.5046 -53.4454 1556.3280 0.0000 37529.8484 7070.0098 73302.2176 293.4018 66232.2077 73369.1066 298.4646 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 7353.1417 9983.5468 6014.1658 3663.6461 -52.6062 1582.1446 0.0000 37546.0140 7154.4377 73244.4904 296.9056 66090.0528 73319.9884 297.4576 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 7463.0631 9956.8310 6040.9372 3653.8666 -54.1778 1497.1278 0.0000 37545.5028 7175.2500 73278.4007 297.7693 66103.1507 73355.1685 298.1174 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 7465.2776 10112.0472 6003.2667 3591.4378 -51.3610 1542.2985 0.0000 37531.1510 7115.0853 73309.2032 295.2725 66194.1179 73372.6532 297.8320 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 7441.9176 10030.8058 6054.5334 3621.9753 -53.5134 1477.7517 0.0000 37543.7664 7108.5509 73225.7877 295.0013 66117.2368 73299.7182 297.7447 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 7396.8452 9997.3361 6112.0827 3587.8928 -50.8748 1546.7343 0.0000 37527.1749 7154.5456 73271.7367 296.9100 66117.1911 73338.3576 295.9116 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 7468.8694 10127.9371 6029.2237 3608.7223 -51.6636 1420.3667 0.0000 37535.6213 7073.4549 73212.5319 293.5448 66139.0770 73276.9542 297.9598 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 7454.5173 10023.9640 6046.9587 3646.0357 -51.3995 1460.2769 0.0000 37531.9101 7193.9771 73306.2403 298.5464 66112.2632 73386.3624 297.5020 TMD 163000 Domain: 1 0.430611 2.47259 TMD 163000 Domain: 2 0.430611 2.59867 TMD 163000 Domain: 3 0.430611 2.89821 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: 3587.52, 0.0221077/step Wall: 3604.97, 0.0221878/step, 0.240368 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 7432.9201 10088.3117 6064.2979 3587.6888 -52.7970 1561.0377 0.0000 37505.4427 7121.5819 73308.4839 295.5421 66186.9019 73382.8043 297.6137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE domain-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 7422.6244 9885.2085 6046.4863 3622.1137 -52.5841 1608.5851 0.0000 37532.4184 7230.9456 73295.7980 300.0806 66064.8524 73366.3252 298.5291 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 7437.4211 10042.6100 6028.8955 3608.3189 -53.2118 1533.5241 0.0000 37544.1740 7060.3835 73202.1152 293.0024 66141.7316 73278.1571 297.1946 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 7489.6824 9825.1354 6028.9436 3663.1659 -55.9897 1481.8995 0.0000 37544.1795 7174.8209 73151.8375 297.7515 65977.0166 73226.1822 294.5293 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 7371.3116 10093.3462 6041.0889 3623.1250 -52.7671 1524.7277 0.0000 37572.9574 7083.2465 73257.0362 293.9512 66173.7898 73325.8334 295.2916 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 7461.8448 10028.8634 5979.3530 3604.6471 -50.9083 1555.2475 0.0000 37582.0686 7102.6605 73263.7767 294.7568 66161.1161 73333.5937 296.5744 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 7406.2586 9888.3641 5994.1887 3645.5455 -50.5239 1563.2282 0.0000 37573.5127 7288.2882 73308.8623 302.4603 66020.5741 73377.1850 296.5200 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 7436.0515 10071.8567 6026.1412 3668.3612 -51.8315 1608.9485 0.0000 37525.6191 7170.5232 73455.6700 297.5731 66285.1467 73532.3893 298.8651 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 7409.1101 10013.6969 6000.3851 3570.4103 -50.8370 1674.8460 0.0000 37519.7965 7264.4602 73401.8682 301.4714 66137.4080 73470.9678 300.5715 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 7411.2643 10084.0555 6028.6366 3615.8405 -50.9990 1517.8162 0.0000 37515.7484 7196.8710 73319.2335 298.6665 66122.3625 73395.3869 298.4241 TMD 164000 Domain: 1 0.418972 2.45969 TMD 164000 Domain: 2 0.418972 2.6255 TMD 164000 Domain: 3 0.418972 2.88977 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: 3609.65, 0.0221346/step Wall: 3627.36, 0.0223856/step, 0.236292 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 7450.0245 10096.4067 5996.0350 3613.4718 -51.8249 1477.4355 0.0000 37507.4581 7195.7346 73284.7414 298.6194 66089.0068 73365.2079 298.2919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE domain-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 7399.8951 9922.2875 6051.6265 3652.9966 -51.9909 1640.8534 0.0000 37527.8193 7138.2200 73281.7077 296.2325 66143.4877 73351.3640 297.8026 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 7473.9530 10080.4260 5993.4563 3564.1931 -51.6070 1489.5194 0.0000 37513.5794 7148.9670 73212.4872 296.6785 66063.5202 73292.3364 297.0934 LDB: ============= START OF LOAD BALANCING ============== 3634.12 LDB: ============== END OF LOAD BALANCING =============== 3634.12 LDB: =============== DONE WITH MIGRATION ================ 3634.12 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 7390.1465 9994.3157 6033.7464 3590.6316 -51.0043 1600.5726 0.0000 37487.5929 7240.9279 73286.9293 300.4949 66046.0015 73361.3312 296.8758 LDB: ============= START OF LOAD BALANCING ============== 3636.35 LDB: ============== END OF LOAD BALANCING =============== 3636.35 LDB: =============== DONE WITH MIGRATION ================ 3636.35 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 7460.4439 9880.8983 5999.5521 3667.2009 -50.2761 1478.6378 0.0000 37534.4811 7211.2384 73182.1765 299.2628 65970.9380 73260.2968 295.4039 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 7440.1285 9966.3456 5999.7260 3617.3345 -51.5182 1478.6409 0.0000 37557.7823 7074.2752 73082.7148 293.5789 66008.4396 73150.6311 295.6401 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 7411.1584 9978.0409 5998.9752 3697.4436 -51.3964 1451.2050 0.0000 37543.3244 7090.3056 73119.0566 294.2441 66028.7511 73191.6893 295.2915 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 7364.2256 10016.5516 5966.9762 3591.5936 -50.0810 1654.6615 0.0000 37524.9286 7197.4214 73266.2775 298.6894 66068.8561 73337.4301 296.3313 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 7453.1694 10051.1489 5959.8929 3692.1543 -49.5811 1460.7485 0.0000 37538.8521 7123.6590 73230.0440 295.6283 66106.3850 73307.3466 297.7882 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 7360.8740 9999.7114 5993.4601 3603.8431 -50.6226 1591.0100 0.0000 37544.7505 7247.9461 73290.9726 300.7861 66043.0266 73366.9994 297.4882 TMD 165000 Domain: 1 0.407334 2.47347 TMD 165000 Domain: 2 0.407334 2.60599 TMD 165000 Domain: 3 0.407334 2.88966 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: 3631.75, 0.0220957/step Wall: 3649.55, 0.0221927/step, 0.228092 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 7566.6203 10125.8614 6019.8610 3636.4428 -50.8935 1378.9093 0.0000 37541.2163 7126.8241 73344.8416 295.7596 66218.0175 73419.6605 297.5130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE domain-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 7500.6273 10057.1281 6044.8349 3615.0398 -50.2935 1486.7500 0.0000 37535.3451 7289.4189 73478.8507 302.5072 66189.4317 73554.9023 301.7062 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 7488.8656 10056.9594 6018.0045 3604.1282 -48.0342 1568.3076 0.0000 37548.0302 7220.6938 73456.9551 299.6552 66236.2613 73530.2237 300.8754 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 7515.2588 9951.4060 6034.0296 3658.8039 -51.8283 1542.9107 0.0000 37561.6295 7214.0931 73426.3033 299.3812 66212.2102 73497.8135 301.5412 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 7483.9039 10051.7032 5996.7933 3599.3283 -50.5567 1544.4535 0.0000 37606.3150 7216.8805 73448.8210 299.4969 66231.9404 73516.4869 301.5041 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 7514.3042 10066.1976 6044.2902 3654.0677 -50.6068 1480.4578 0.0000 37574.7132 7227.1626 73510.5865 299.9236 66283.4239 73585.5110 302.6195 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 7442.0015 10091.4153 6065.6231 3645.0595 -50.4321 1531.6594 0.0000 37571.5978 7210.3814 73507.3059 299.2272 66296.9244 73579.0167 303.1992 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 7439.0524 10076.1877 6029.7885 3555.8069 -51.8862 1558.0100 0.0000 37546.3068 7340.0895 73493.3556 304.6100 66153.2661 73568.2701 301.8232 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 7529.6635 10139.1835 6020.3102 3617.7104 -51.2368 1450.9608 0.0000 37559.9211 7321.5383 73588.0510 303.8402 66266.5127 73662.5107 303.3652 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 7544.0161 9979.4426 5990.0670 3668.7616 -50.7724 1593.2672 0.0000 37542.2148 7378.2756 73645.2725 306.1947 66266.9969 73731.3721 304.9060 TMD 166000 Domain: 1 0.395696 2.49176 TMD 166000 Domain: 2 0.395696 2.60939 TMD 166000 Domain: 3 0.395696 2.88065 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: 3653.85, 0.0221065/step Wall: 3671.74, 0.0221872/step, 0.221872 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 7436.8314 10148.3870 5967.0699 3666.0623 -51.3462 1570.9780 0.0000 37567.5831 7263.6260 73569.1915 301.4368 66305.5655 73641.0886 305.2597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE domain-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 7493.4251 10155.9079 5990.7865 3571.2936 -51.4566 1487.1007 0.0000 37561.6587 7396.6216 73605.3374 306.9561 66208.7158 73684.8789 303.7310 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 7452.5953 10065.9323 5942.2462 3625.2591 -52.8340 1608.7321 0.0000 37550.0661 7285.0533 73477.0505 302.3260 66191.9972 73553.0543 303.6383 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 7478.7058 10097.6835 5944.7760 3665.3611 -50.3527 1555.2670 0.0000 37562.2833 7181.3681 73435.0921 298.0232 66253.7241 73510.5421 302.5407 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 7404.5076 10099.5824 6036.4636 3591.7538 -52.0882 1533.4697 0.0000 37561.1063 7240.7520 73415.5472 300.4876 66174.7952 73491.1699 300.2147 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 7460.0461 10050.8098 6010.3345 3657.6295 -51.7504 1497.1059 0.0000 37565.4008 7301.0826 73490.6588 302.9913 66189.5762 73570.3928 302.1674 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 7555.4495 10001.9228 6046.7080 3647.4521 -50.4894 1444.2326 0.0000 37570.0701 7271.3514 73486.6970 301.7574 66215.3456 73565.2090 301.8893 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 7492.5564 10046.9244 6057.9299 3629.7682 -51.6742 1542.0284 0.0000 37572.0286 7258.8035 73548.3653 301.2367 66289.5617 73620.6570 301.9887 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 7504.6896 9948.9479 6034.6480 3669.8884 -51.1653 1522.5726 0.0000 37579.9358 7241.1318 73450.6489 300.5033 66209.5171 73521.2307 301.0788 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 7433.6914 10010.7255 5966.3662 3646.2238 -51.7189 1523.0180 0.0000 37581.2590 7332.9782 73442.5432 304.3149 66109.5650 73522.1805 300.8086 TMD 167000 Domain: 1 0.384058 2.48019 TMD 167000 Domain: 2 0.384058 2.62518 TMD 167000 Domain: 3 0.384058 2.83806 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: 3675.93, 0.0220728/step Wall: 3693.89, 0.0221557/step, 0.215402 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 7455.4039 10111.8834 5981.8775 3632.4114 -53.3239 1442.3866 0.0000 37585.6816 7225.2704 73381.5910 299.8451 66156.3205 73456.9727 299.5948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE domain-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 7512.9108 10016.1460 5971.1890 3605.2942 -52.0457 1459.1626 0.0000 37590.7221 7189.2813 73292.6603 298.3516 66103.3790 73369.4366 297.7574 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 7472.9051 10071.7352 6028.3532 3608.3582 -51.2770 1400.4512 0.0000 37585.6977 7111.3929 73227.6165 295.1192 66116.2235 73302.8534 297.3848 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 7429.5345 10042.5807 6010.0188 3632.1840 -51.4323 1465.8926 0.0000 37577.2949 7177.9979 73284.0712 297.8833 66106.0733 73356.2748 297.8362 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 7480.3010 10035.2595 6088.4692 3612.9604 -51.2757 1443.4231 0.0000 37554.2656 7136.8551 73300.2583 296.1759 66163.4032 73372.7119 298.6127 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 7470.9588 10136.6317 6064.5572 3625.1863 -52.4989 1443.2557 0.0000 37530.8149 7166.0986 73385.0043 297.3895 66218.9057 73456.6263 299.4402 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 7406.8485 9961.5396 6106.0028 3613.8933 -53.6823 1615.7713 0.0000 37532.0382 7235.6752 73418.0866 300.2769 66182.4113 73486.0259 300.1765 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 7471.4586 10125.7204 6012.6608 3580.2782 -51.1225 1591.2510 0.0000 37537.7078 7130.5252 73398.4796 295.9132 66267.9544 73470.0363 299.4360 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 7435.2127 10094.8421 6031.7852 3644.5711 -51.6315 1483.2993 0.0000 37544.6579 7214.6641 73397.4008 299.4049 66182.7367 73466.3120 300.4358 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 7528.1832 9983.5674 6068.0824 3617.8285 -51.5968 1539.1518 0.0000 37540.9855 7082.3820 73308.5839 293.9153 66226.2019 73380.2500 299.7358 TMD 168000 Domain: 1 0.37242 2.48186 TMD 168000 Domain: 2 0.37242 2.61155 TMD 168000 Domain: 3 0.37242 2.86916 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: 3698.04, 0.0221109/step Wall: 3716.11, 0.0222198/step, 0.209854 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 7509.9624 10096.8534 6038.8719 3602.6722 -52.7709 1404.3335 0.0000 37546.1012 7198.1551 73344.1788 298.7198 66146.0237 73424.2713 298.5836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE domain-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 7454.6064 10063.4990 6031.7918 3643.6978 -52.4709 1556.5749 0.0000 37513.8181 7178.1003 73389.6173 297.8875 66211.5170 73457.3049 299.4729 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 7466.4472 10213.8745 6026.7660 3552.9585 -52.2604 1440.3568 0.0000 37549.2071 7177.0033 73374.3529 297.8420 66197.3496 73455.4578 298.4713 LDB: ============= START OF LOAD BALANCING ============== 3722.88 LDB: ============== END OF LOAD BALANCING =============== 3722.88 LDB: =============== DONE WITH MIGRATION ================ 3722.88 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 7341.6885 10075.2572 6040.4794 3628.3688 -53.7855 1561.5621 0.0000 37548.7588 7350.6809 73493.0103 305.0496 66142.3294 73555.8500 300.7080 LDB: ============= START OF LOAD BALANCING ============== 3725.11 LDB: ============== END OF LOAD BALANCING =============== 3725.11 LDB: =============== DONE WITH MIGRATION ================ 3725.11 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 7476.3877 10074.4947 5997.3594 3569.7113 -52.5053 1523.0058 0.0000 37523.9785 7183.5922 73296.0242 298.1155 66112.4321 73364.2887 299.1099 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 7475.3717 10112.9032 6030.9496 3562.2467 -52.0501 1510.0817 0.0000 37517.5009 7073.5826 73230.5863 293.5501 66157.0037 73300.7219 296.7545 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 7459.1207 9971.4547 6031.2178 3612.0915 -52.8474 1626.3113 0.0000 37545.7781 7115.0635 73308.1901 295.2715 66193.1267 73382.8163 296.7931 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 7523.5759 10067.3189 6066.9316 3602.7260 -54.0513 1415.6852 0.0000 37540.7473 7213.7312 73376.6648 299.3662 66162.9336 73454.4497 299.4430 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 7489.6850 9933.9467 5990.1296 3634.7645 -53.1644 1643.2256 0.0000 37532.6916 7194.0892 73365.3678 298.5511 66171.2786 73431.0214 299.7382 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 7467.5537 9985.8225 6026.8688 3585.1904 -51.9568 1552.5471 0.0000 37535.0431 7211.5212 73312.5899 299.2745 66101.0687 73380.1204 297.7453 TMD 169000 Domain: 1 0.360782 2.49197 TMD 169000 Domain: 2 0.360782 2.63493 TMD 169000 Domain: 3 0.360782 2.89191 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: 3720.13, 0.0220912/step Wall: 3738.28, 0.0221719/step, 0.203242 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 7481.7109 10074.6328 5998.3524 3576.8024 -50.6533 1434.4305 0.0000 37541.5531 7178.2235 73235.0522 297.8927 66056.8287 73310.1893 298.0489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE domain-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 7457.1710 9960.7764 6007.6812 3639.6573 -50.3610 1517.7965 0.0000 37552.1109 7189.6740 73274.5063 298.3678 66084.8322 73351.7885 297.8582 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 7495.6907 10081.6062 6018.3396 3588.0108 -50.1671 1476.4167 0.0000 37559.3801 7200.6486 73369.9255 298.8233 66169.2769 73445.0878 297.8751 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 7592.1523 9901.2025 6005.3991 3632.3384 -51.1148 1532.4973 0.0000 37551.0150 7243.7398 73407.2295 300.6116 66163.4898 73478.9987 300.7423 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 7464.1034 9952.9462 6029.1279 3639.6503 -50.3138 1591.9282 0.0000 37551.5149 7119.9912 73298.9484 295.4760 66178.9572 73366.7121 299.0376 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 7431.0631 9904.9561 6086.4509 3654.5677 -52.0016 1496.5896 0.0000 37552.6769 7237.6771 73311.9799 300.3600 66074.3027 73391.2524 298.4487 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 7554.0044 9967.8293 6021.6081 3699.7270 -53.0589 1419.5989 0.0000 37568.3324 7052.0009 73230.0421 292.6545 66178.0412 73304.5564 297.6588 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 7393.2108 9880.3127 5981.5398 3673.6686 -51.3258 1574.1468 0.0000 37587.7105 7202.0260 73241.2893 298.8804 66039.2633 73316.1284 297.7809 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 7448.6785 9988.9353 5971.4259 3642.1233 -52.2849 1527.7087 0.0000 37576.5082 7174.1717 73277.2668 297.7245 66103.0951 73348.2635 296.8784 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 7411.0008 10034.8997 5997.9377 3597.2843 -52.6927 1562.0232 0.0000 37587.2058 7185.3788 73323.0377 298.1896 66137.6588 73390.2215 298.1115 TMD 170000 Domain: 1 0.349144 2.4734 TMD 170000 Domain: 2 0.349144 2.62016 TMD 170000 Domain: 3 0.349144 2.88032 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: 3742.2, 0.022076/step Wall: 3760.44, 0.0221579/step, 0.19696 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 7445.1634 9983.8833 6018.4855 3650.5814 -52.6248 1539.7005 0.0000 37566.0692 7177.1453 73328.4038 297.8479 66151.2585 73401.4244 298.5405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE domain-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 7326.3912 10208.1861 5985.5283 3523.0778 -52.7054 1608.7938 0.0000 37556.3544 7185.5968 73341.2229 298.1986 66155.6261 73414.4179 297.8972 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 7383.3037 10017.0130 6034.2411 3653.2761 -52.1993 1582.1765 0.0000 37544.7719 7162.4513 73325.0344 297.2381 66162.5831 73397.1480 299.2380 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 7529.4354 9999.4947 5916.6067 3624.1595 -52.0986 1595.3616 0.0000 37530.5407 7152.4510 73295.9509 296.8231 66143.5000 73368.4309 297.2873 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 7458.5864 10156.4991 5987.1374 3519.7740 -53.7201 1589.2712 0.0000 37549.0039 7101.9532 73308.5052 294.7275 66206.5519 73383.4610 298.3811 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 7463.6264 10168.1172 5931.6271 3574.6935 -52.9106 1458.9605 0.0000 37560.5762 7147.1046 73251.7950 296.6012 66104.6903 73326.3248 297.0381 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 7380.0682 9943.4781 6047.2742 3709.5931 -53.1860 1496.3303 0.0000 37563.5028 7142.1241 73229.1849 296.3946 66087.0607 73290.9201 296.3968 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 7500.8053 9932.7253 5973.1714 3634.1721 -52.2303 1518.6187 0.0000 37559.2254 7181.2536 73247.7416 298.0184 66066.4880 73323.7523 295.4401 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 7449.3834 9838.6872 6013.9507 3655.7479 -51.4632 1553.0179 0.0000 37546.5772 7173.3641 73179.2653 297.6910 66005.9011 73253.8373 296.3165 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 7442.5289 10008.8766 6023.2666 3635.8981 -54.4170 1534.1586 0.0000 37561.3498 7104.7029 73256.3645 294.8416 66151.6616 73334.6158 296.1820 TMD 171000 Domain: 1 0.337506 2.45193 TMD 171000 Domain: 2 0.337506 2.585 TMD 171000 Domain: 3 0.337506 2.8577 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: 3764.28, 0.0220772/step Wall: 3782.63, 0.0221847/step, 0.191035 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 7390.4799 10045.9641 6078.3360 3583.5115 -53.8603 1554.5906 0.0000 37544.9957 7111.0913 73255.1088 295.1067 66144.0175 73326.0875 296.3996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE domain-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 7353.9308 9988.3274 6055.6948 3680.4264 -53.9858 1611.3547 0.0000 37546.7701 7093.3384 73275.8569 294.3700 66182.5185 73350.1163 296.0191 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 7482.3523 10129.8649 6041.1770 3639.2782 -53.1030 1402.6703 0.0000 37561.7478 7119.9052 73323.8927 295.4725 66203.9874 73401.5640 297.1492 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 7514.0558 10073.5975 6049.3236 3565.2633 -53.2537 1512.9498 0.0000 37586.7815 7075.5608 73324.2785 293.6322 66248.7177 73392.7071 297.4459 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 7476.1059 10016.2681 5981.7419 3617.1404 -52.7093 1551.4062 0.0000 37552.3734 7083.9338 73226.2603 293.9797 66142.3266 73302.8078 296.3423 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 7448.9659 9919.3516 6001.3558 3660.6457 -52.1574 1581.9555 0.0000 37558.1362 7116.2915 73234.5447 295.3225 66118.2532 73298.3268 295.9856 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 7466.5709 10057.3787 6024.5425 3561.1505 -51.8147 1506.5213 0.0000 37588.5333 7025.7599 73178.6424 291.5655 66152.8825 73256.4334 295.2638 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 7358.5595 10109.1820 5997.1567 3586.7667 -53.8936 1559.4228 0.0000 37569.5411 7228.5114 73355.2466 299.9796 66126.7352 73431.9169 296.7593 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 7595.3347 10068.2158 5969.8660 3600.1699 -52.6672 1418.2147 0.0000 37579.1227 7174.7614 73353.0180 297.7490 66178.2566 73426.4923 297.2343 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 7502.9540 10026.3540 5965.3493 3650.6797 -51.4324 1483.6551 0.0000 37588.3081 7135.1068 73300.9746 296.1033 66165.8678 73374.0910 297.8092 TMD 172000 Domain: 1 0.325867 2.46149 TMD 172000 Domain: 2 0.325867 2.61529 TMD 172000 Domain: 3 0.325867 2.88074 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: 3786.43, 0.0221524/step Wall: 3804.86, 0.0222357/step, 0.185297 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 7480.0296 10035.9539 6003.2530 3498.6445 -52.3562 1566.5034 0.0000 37565.8265 7144.1226 73241.9773 296.4775 66097.8547 73306.1700 296.5084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE domain-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 7501.8893 9996.8905 6029.1228 3599.0003 -51.3981 1489.6136 0.0000 37554.3395 7130.0552 73249.5131 295.8937 66119.4578 73330.1781 298.1255 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 7440.9478 10059.1937 5986.5182 3665.9176 -49.3169 1467.2355 0.0000 37535.2088 7235.4383 73341.1430 300.2670 66105.7047 73414.8743 297.4604 LDB: ============= START OF LOAD BALANCING ============== 3811.64 LDB: ============== END OF LOAD BALANCING =============== 3811.64 LDB: =============== DONE WITH MIGRATION ================ 3811.64 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 7377.6911 10122.8154 5952.2739 3602.5835 -50.2990 1581.8169 0.0000 37533.5638 7146.2234 73266.6690 296.5647 66120.4455 73334.1352 297.8936 LDB: ============= START OF LOAD BALANCING ============== 3813.88 LDB: ============== END OF LOAD BALANCING =============== 3813.88 LDB: =============== DONE WITH MIGRATION ================ 3813.88 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 7502.0235 9951.4365 5979.1508 3607.2584 -49.5534 1615.9297 0.0000 37525.8440 7106.3757 73238.4653 294.9110 66132.0896 73301.8042 296.2329 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 7473.8176 10035.8561 5996.9639 3596.8158 -50.2191 1533.4453 0.0000 37553.7125 7197.6448 73338.0370 298.6986 66140.3922 73408.3911 297.7397 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 7491.3548 10040.3242 6020.9913 3617.7746 -51.0774 1472.8319 0.0000 37567.1851 7193.3379 73352.7224 298.5199 66159.3845 73425.8556 299.1661 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 7346.7491 9965.3716 6037.8335 3649.9808 -49.3316 1666.9226 0.0000 37556.5318 7131.1944 73305.2522 295.9410 66174.0578 73371.4746 298.1408 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 7482.8249 10052.7377 6034.1176 3636.7400 -46.1275 1546.7453 0.0000 37554.6332 7141.9201 73403.5913 296.3861 66261.6712 73477.3375 298.5804 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 7504.2991 10052.6732 5997.7458 3643.5192 -49.1939 1419.8786 0.0000 37543.3498 7250.3724 73362.6441 300.8868 66112.2718 73443.2827 299.4182 TMD 173000 Domain: 1 0.314229 2.46616 TMD 173000 Domain: 2 0.314229 2.60762 TMD 173000 Domain: 3 0.314229 2.82882 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: 3808.56, 0.0221303/step Wall: 3827.08, 0.0222148/step, 0.178953 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 7558.4763 9961.2768 5991.6465 3644.6917 -50.0870 1500.5009 0.0000 37574.7674 7254.5354 73435.8080 301.0596 66181.2726 73511.6901 299.3832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE domain-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 7474.1800 10150.3605 6053.5618 3561.0439 -49.9030 1485.0047 0.0000 37581.2247 7202.9410 73458.4136 298.9184 66255.4726 73539.8739 300.3085 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 7468.5351 10046.5034 6039.3796 3646.0837 -48.5511 1577.9065 0.0000 37569.0148 7177.5948 73476.4669 297.8666 66298.8721 73546.7018 300.8739 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 7459.7500 10102.9269 6022.1462 3633.8322 -51.4839 1464.3823 0.0000 37579.6532 7251.8262 73463.0331 300.9471 66211.2069 73546.2083 300.9525 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 7358.7049 10187.9390 6042.1471 3598.9824 -50.0925 1568.0586 0.0000 37571.6795 7221.8225 73499.2415 299.7020 66277.4191 73569.6332 299.3879 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 7359.4630 10025.0081 6050.8453 3652.8454 -50.8951 1582.2633 0.0000 37574.8944 7219.8235 73414.2480 299.6190 66194.4245 73487.8955 299.6682 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 7377.4995 10065.4696 6045.9907 3656.6495 -51.3257 1522.7892 0.0000 37587.5272 7234.0032 73438.6033 300.2075 66204.6001 73518.1690 298.7485 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 7376.4820 10068.7015 6021.7613 3617.5365 -51.3916 1557.1454 0.0000 37588.4436 7098.9516 73277.6304 294.6029 66178.6788 73345.7108 298.2733 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 7417.5451 9974.3790 5994.5380 3704.7254 -50.6038 1524.7443 0.0000 37569.0707 7130.7895 73265.1882 295.9242 66134.3987 73327.6986 296.5475 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 7385.2523 10099.8953 6016.6237 3635.1875 -49.5279 1541.2143 0.0000 37555.3677 7112.2400 73296.2529 295.1544 66184.0129 73368.1178 296.9866 TMD 174000 Domain: 1 0.302591 2.4063 TMD 174000 Domain: 2 0.302591 2.60063 TMD 174000 Domain: 3 0.302591 2.85599 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: 3830.65, 0.0220894/step Wall: 3849.26, 0.0221859/step, 0.172557 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 7450.2197 10099.5955 6019.1908 3614.6237 -50.5112 1540.7074 0.0000 37562.9334 7053.9614 73290.7206 292.7358 66236.7592 73357.2314 296.5868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE domain-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 7374.3426 10064.3209 6056.3629 3640.8189 -51.1880 1521.8474 0.0000 37568.9994 7154.1522 73329.6563 296.8937 66175.5041 73405.7295 296.9558 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 7291.8650 10030.5962 6026.1602 3609.9808 -50.4906 1643.6022 0.0000 37572.1091 7239.1684 73362.9913 300.4218 66123.8229 73432.8453 297.6609 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 7441.4452 10073.7882 5984.0011 3589.7242 -51.7190 1490.4683 0.0000 37575.6683 7203.5000 73306.8762 298.9416 66103.3762 73378.3304 297.5075 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 7526.8799 10037.4880 6004.7202 3559.2099 -48.9892 1540.6633 0.0000 37568.1112 7130.5012 73318.5844 295.9122 66188.0832 73393.4054 297.2393 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 7416.1394 10024.9006 5999.4507 3668.5623 -48.1342 1520.5959 0.0000 37571.6047 7090.9877 73244.1071 294.2724 66153.1194 73317.3187 296.5209 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 7454.7243 10004.8150 5973.6765 3662.0244 -51.6605 1551.3017 0.0000 37582.9409 7078.3246 73256.1469 293.7469 66177.8223 73323.9732 295.5712 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 7443.2283 10025.5258 5994.1576 3661.5473 -50.7931 1619.6658 0.0000 37560.3970 7141.9561 73395.6848 296.3876 66253.7287 73468.7381 297.7543 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 7534.4965 10050.2085 5949.7738 3658.5199 -50.4245 1528.1232 0.0000 37572.0919 7127.9633 73370.7526 295.8069 66242.7893 73441.7294 298.3527 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 7571.0728 9876.1685 6020.4648 3697.0080 -49.2423 1475.9598 0.0000 37576.2339 7171.8841 73339.5496 297.6296 66167.6655 73414.0049 297.8310 TMD 175000 Domain: 1 0.290953 2.42005 TMD 175000 Domain: 2 0.290953 2.60965 TMD 175000 Domain: 3 0.290953 2.83437 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: 3852.66, 0.0220045/step Wall: 3871.36, 0.0220979/step, 0.165735 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 7502.3461 10040.3876 5997.2430 3673.8677 -48.8728 1504.0994 0.0000 37560.1677 7099.2877 73328.5263 294.6169 66229.2386 73397.5172 299.0158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE domain-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 7436.2944 9958.8635 5985.9036 3650.3505 -51.6098 1604.1065 0.0000 37581.2781 7172.7482 73337.9351 297.6654 66165.1869 73414.0405 297.9754 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 7406.4725 10102.3429 5971.6538 3572.9505 -50.9417 1587.5249 0.0000 37585.2896 7140.8823 73316.1749 296.3430 66175.2926 73400.7966 296.0640 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 7442.5777 9914.4868 5990.3239 3583.1831 -51.5388 1586.8427 0.0000 37580.1085 7236.6261 73282.6100 300.3163 66045.9839 73354.7368 297.4632 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 7417.9790 10011.3398 6052.3748 3604.7044 -51.3804 1612.8175 0.0000 37562.5196 7112.2791 73322.6338 295.1560 66210.3547 73390.8789 296.9516 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 7432.8725 10032.3732 5984.9059 3574.4076 -52.3523 1596.3757 0.0000 37589.0322 7092.1540 73249.7689 294.3208 66157.6148 73320.9435 296.0628 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 7449.5846 10184.1495 5975.8257 3588.2514 -52.7300 1558.3773 0.0000 37581.7856 6964.0554 73249.2995 289.0048 66285.2441 73319.4395 294.8436 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 7383.0318 10085.0905 5997.7572 3588.3969 -52.6187 1535.0274 0.0000 37570.4712 7152.7950 73259.9513 296.8374 66107.1562 73332.6268 294.1766 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 7384.0624 10003.0993 5950.2340 3611.9343 -52.5336 1523.7249 0.0000 37585.5724 7306.3757 73312.4695 303.2109 66006.0939 73400.3425 296.7640 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 7435.5364 9946.6566 5970.9581 3609.8766 -51.0948 1537.2735 0.0000 37593.2455 7209.9714 73252.4233 299.2102 66042.4519 73324.9707 295.9637 TMD 176000 Domain: 1 0.279315 2.4296 TMD 176000 Domain: 2 0.279315 2.61807 TMD 176000 Domain: 3 0.279315 2.84364 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: 3874.63, 0.0219748/step Wall: 3893.42, 0.0220583/step, 0.15931 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 7411.6996 10042.0313 5970.7356 3612.4634 -50.6757 1544.4198 0.0000 37603.9640 7043.0727 73177.7107 292.2840 66134.6380 73249.4261 296.0021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE domain-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 7407.2712 9953.6960 6004.4630 3628.9228 -51.6660 1573.6233 0.0000 37605.2535 7166.0760 73287.6399 297.3885 66121.5639 73367.8166 294.4924 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 7481.2656 10153.8305 6019.3880 3595.1339 -51.0292 1573.5565 0.0000 37586.2682 7082.3731 73440.7866 293.9149 66358.4135 73509.4825 298.0234 LDB: ============= START OF LOAD BALANCING ============== 3900.14 LDB: ============== END OF LOAD BALANCING =============== 3900.14 LDB: =============== DONE WITH MIGRATION ================ 3900.14 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 7498.4123 10188.4254 5966.9395 3579.7694 -50.8661 1507.9251 0.0000 37580.4560 7141.4243 73412.4860 296.3655 66271.0617 73485.7199 297.1843 LDB: ============= START OF LOAD BALANCING ============== 3902.36 LDB: ============== END OF LOAD BALANCING =============== 3902.36 LDB: =============== DONE WITH MIGRATION ================ 3902.36 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 7423.0931 10095.0464 5974.2317 3627.8658 -51.4664 1619.2150 0.0000 37572.6830 7118.6399 73379.3084 295.4200 66260.6685 73451.7885 297.1284 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 7389.4442 10030.8321 5992.8776 3595.4524 -51.6907 1630.8497 0.0000 37605.3812 7182.4378 73375.5844 298.0676 66193.1466 73446.9584 297.2819 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 7409.7102 10150.6484 6028.1610 3505.9470 -50.1986 1532.3248 0.0000 37603.5133 7188.2856 73368.3916 298.3102 66180.1061 73443.1135 298.3594 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 7441.7405 10046.8480 6021.5500 3674.9612 -51.2178 1531.2172 0.0000 37572.4537 7188.6485 73426.2013 298.3253 66237.5528 73497.6118 299.1220 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 7414.4351 10106.8395 5975.3769 3551.3637 -48.9259 1595.3336 0.0000 37567.2121 7279.6751 73441.3100 302.1028 66161.6349 73513.7870 298.3561 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 7492.5584 10095.4625 5958.1462 3675.4962 -50.0712 1598.3227 0.0000 37568.8602 7233.7663 73572.5414 300.1977 66338.7751 73646.5369 299.1777 TMD 177000 Domain: 1 0.267677 2.41838 TMD 177000 Domain: 2 0.267677 2.58775 TMD 177000 Domain: 3 0.267677 2.82103 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: 3896.61, 0.0219807/step Wall: 3915.49, 0.0220649/step, 0.153229 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 7482.4278 10067.2736 5993.0493 3621.7383 -49.9151 1589.1168 0.0000 37587.9850 7212.9563 73504.6321 299.3341 66291.6758 73573.0027 300.7371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE domain-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 7390.0019 10130.5109 6029.4502 3581.8480 -49.7124 1657.5722 0.0000 37592.5301 7169.8764 73502.0773 297.5463 66332.2009 73571.3074 298.8711 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 7487.2827 10067.8761 6015.1007 3561.6804 -49.9015 1611.9793 0.0000 37587.3185 7192.6367 73473.9729 298.4908 66281.3363 73547.9992 299.7397 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 7480.3196 10047.8981 6034.9438 3675.9836 -49.7425 1499.1069 0.0000 37591.5977 7147.9085 73428.0156 296.6346 66280.1071 73498.6133 298.4247 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 7363.9973 10041.0169 5996.5070 3625.4925 -47.9110 1586.7874 0.0000 37560.9334 7330.4103 73457.2338 304.2083 66126.8235 73527.4453 299.5300 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 7433.6357 10077.9370 6005.0614 3641.7788 -49.3661 1577.8393 0.0000 37554.8408 7229.5188 73471.2458 300.0214 66241.7270 73548.5194 299.6009 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 7437.0174 10052.1725 6051.5407 3627.3194 -50.8741 1571.1426 0.0000 37560.2840 7166.4453 73415.0477 297.4039 66248.6024 73489.5333 299.4922 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 7377.7694 10091.5695 6059.2790 3619.1201 -50.9649 1570.6601 0.0000 37575.7489 7203.7387 73446.9208 298.9515 66243.1820 73525.8932 298.0569 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 7473.0623 10058.0336 6030.6028 3636.8860 -50.3578 1523.1225 0.0000 37581.8296 7112.4088 73365.5878 295.1614 66253.1790 73439.6636 297.8667 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 7404.4859 9973.9287 5972.9221 3750.3029 -50.3436 1593.2538 0.0000 37575.6407 7136.6304 73356.8210 296.1666 66220.1906 73427.2082 297.1476 TMD 178000 Domain: 1 0.256039 2.42659 TMD 178000 Domain: 2 0.256039 2.62279 TMD 178000 Domain: 3 0.256039 2.83244 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: 3918.56, 0.0219452/step Wall: 3937.54, 0.0220575/step, 0.14705 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 7408.5549 9940.0728 5954.1180 3685.3606 -47.9531 1652.8987 0.0000 37594.6827 7145.1094 73332.8439 296.5184 66187.7345 73408.1037 298.0514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE domain-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 7468.3564 9906.6931 5983.2251 3715.1224 -48.2579 1512.3424 0.0000 37582.9281 7209.7008 73330.1104 299.1990 66120.4096 73408.5582 297.7376 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 7363.9449 10080.5604 5961.9422 3674.0196 -48.6622 1560.6663 0.0000 37581.3917 7180.5433 73354.4061 297.9889 66173.8628 73428.3520 297.7218 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 7407.7221 10027.6471 6038.4368 3653.5528 -48.8817 1521.5120 0.0000 37582.8496 7179.6845 73362.5232 297.9533 66182.8387 73440.7293 297.5094 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 7417.3774 10084.5735 5988.4872 3551.8405 -49.6605 1599.7248 0.0000 37562.2196 7211.0546 73365.6171 299.2551 66154.5625 73443.7627 298.3503 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 7354.8582 10027.3240 6075.4370 3561.7948 -50.0138 1588.9262 0.0000 37571.7289 7186.7435 73316.7988 298.2462 66130.0553 73390.0505 297.2349 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 7469.7399 10091.6345 5981.4858 3562.4367 -51.1359 1513.1402 0.0000 37563.5125 7102.6264 73233.4401 294.7554 66130.8136 73302.0014 295.6161 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 7431.7656 10023.9001 5974.2301 3596.9334 -51.1736 1479.3283 0.0000 37585.3327 7205.8270 73246.1437 299.0382 66040.3167 73318.8981 297.2186 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 7428.5570 9996.7846 5978.6450 3585.6522 -52.0713 1532.8569 0.0000 37577.2823 7201.9602 73249.6670 298.8777 66047.7067 73323.3154 297.1930 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 7477.3026 10104.7613 5999.6355 3598.3774 -51.2504 1484.5136 0.0000 37595.5025 7096.4206 73305.2630 294.4979 66208.8424 73379.7160 297.0363 TMD 179000 Domain: 1 0.244401 2.43994 TMD 179000 Domain: 2 0.244401 2.61279 TMD 179000 Domain: 3 0.244401 2.85465 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: 3940.45, 0.0218905/step Wall: 3959.52, 0.0219753/step, 0.140398 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 7503.3944 9994.1080 6005.4232 3620.0776 -50.4462 1497.5889 0.0000 37592.6400 7136.7038 73299.4897 296.1696 66162.7859 73376.0758 298.5108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE domain-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 7456.0334 10150.9707 5982.5394 3553.4943 -49.9353 1484.3524 0.0000 37585.8588 7091.6178 73254.9314 294.2986 66163.3137 73333.6988 296.2307 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 7524.8516 10039.9830 5973.9822 3620.0157 -49.2884 1528.4695 0.0000 37550.0191 7110.9755 73299.0083 295.1019 66188.0328 73379.1584 296.6976 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 7360.4589 10012.5563 6062.7361 3632.8731 -49.1116 1629.3422 0.0000 37538.8526 7157.0906 73344.7982 297.0157 66187.7077 73418.3837 296.3569 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 7445.3863 10064.4060 5979.5623 3598.8941 -51.7102 1568.2843 0.0000 37573.6189 7216.2415 73394.6832 299.4704 66178.4417 73472.1082 298.0151 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 7403.1049 10073.3872 5976.6957 3652.6119 -49.9621 1637.7085 0.0000 37569.8664 7184.3574 73447.7698 298.1472 66263.4124 73512.2697 299.4216 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 7514.2434 10133.4632 6024.2647 3647.7526 -49.4295 1413.9527 0.0000 37582.0458 7183.2451 73449.5379 298.1011 66266.2928 73522.5184 300.0743 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 7453.5474 10087.8168 5989.5225 3597.9384 -48.7627 1537.5991 0.0000 37548.5058 7238.5935 73404.7607 300.3980 66166.1672 73481.0213 299.2828 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 7337.2416 10151.8068 6039.7114 3617.8473 -49.8877 1606.1596 0.0000 37540.8735 7247.1160 73490.8685 300.7517 66243.7525 73565.2613 299.6420 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 7333.2288 10092.2419 5984.7060 3625.6419 -49.3557 1706.7726 0.0000 37562.6590 7293.1163 73549.0108 302.6607 66255.8945 73624.8311 300.1071 TMD 180000 Domain: 1 0.232762 2.39422 TMD 180000 Domain: 2 0.232762 2.58682 TMD 180000 Domain: 3 0.232762 2.83898 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: 3962.45, 0.0220055/step Wall: 3981.61, 0.0220872/step, 0.134977 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 7378.6593 10148.6341 6037.7297 3614.7438 -51.1029 1570.5816 0.0000 37585.1461 7275.0602 73559.4519 301.9113 66284.3917 73642.2064 301.3340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE domain-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 7426.0764 10199.6689 5985.8171 3593.1269 -51.3417 1612.3222 0.0000 37549.9128 7250.2497 73565.8322 300.8817 66315.5825 73639.8851 301.0322 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 7468.6553 10164.3392 6010.3606 3559.3506 -52.7306 1547.7807 0.0000 37568.9025 7273.9687 73540.6270 301.8660 66266.6582 73612.8513 301.0172 LDB: ============= START OF LOAD BALANCING ============== 3988.36 LDB: ============== END OF LOAD BALANCING =============== 3988.36 LDB: =============== DONE WITH MIGRATION ================ 3988.36 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 7442.9916 10160.5359 6037.5404 3576.5398 -50.7484 1554.0717 0.0000 37545.5353 7266.6341 73533.1005 301.5617 66266.4664 73604.6334 299.8496 LDB: ============= START OF LOAD BALANCING ============== 3990.58 LDB: ============== END OF LOAD BALANCING =============== 3990.59 LDB: =============== DONE WITH MIGRATION ================ 3990.59 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 7469.8281 10028.1943 5997.6062 3638.8462 -48.6731 1646.9144 0.0000 37572.5543 7260.3738 73565.6441 301.3019 66305.2703 73642.7519 301.6039 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 7526.3246 10057.9910 5971.3007 3665.5651 -50.2759 1643.2854 0.0000 37574.7664 7173.8780 73562.8353 297.7123 66388.9573 73630.1929 301.2218 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 7571.9322 10126.3012 6004.9898 3617.2763 -50.7700 1458.3142 0.0000 37579.2412 7219.1417 73526.4266 299.5907 66307.2849 73602.9630 300.7132 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 7502.2390 10095.8012 6042.7001 3693.8834 -51.7107 1486.3889 0.0000 37557.8878 7167.7126 73494.9023 297.4565 66327.1898 73574.2614 301.3432 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 7530.5574 9992.2795 5999.9437 3656.0464 -52.1291 1532.0519 0.0000 37597.3743 7205.9300 73462.0541 299.0425 66256.1241 73535.2752 300.4568 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 7430.6550 9931.5311 5966.9883 3699.1701 -51.0784 1635.7774 0.0000 37568.1744 7249.3351 73430.5530 300.8438 66181.2179 73509.4401 300.3144 TMD 181000 Domain: 1 0.221124 2.40163 TMD 181000 Domain: 2 0.221124 2.59549 TMD 181000 Domain: 3 0.221124 2.83333 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: 3984.5, 0.0220483/step Wall: 4003.77, 0.0221624/step, 0.12928 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 7423.3533 9990.5074 6043.8151 3653.9552 -49.3936 1600.9776 0.0000 37556.1387 7217.0586 73436.4123 299.5043 66219.3537 73505.3465 299.3659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE domain-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 7438.9352 10030.2473 5984.7332 3679.6209 -48.8763 1601.4998 0.0000 37568.2486 7241.2801 73495.6889 300.5095 66254.4087 73570.0812 300.5700 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 7370.9105 10157.8672 6012.6284 3632.3315 -48.2282 1557.7731 0.0000 37535.2311 7231.7258 73450.2393 300.1130 66218.5136 73531.2241 300.9401 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 7370.8153 10170.1624 6044.3977 3687.9502 -49.0833 1562.4331 0.0000 37508.4036 7251.0491 73546.1280 300.9149 66295.0789 73621.6454 299.9336 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 7539.6578 10064.5611 6039.9322 3681.4006 -52.1574 1531.6867 0.0000 37515.6392 7318.6708 73639.3909 303.7212 66320.7201 73712.3869 302.6094 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 7481.2797 10072.7123 6041.2520 3652.4637 -51.9524 1561.4719 0.0000 37527.2846 7324.3744 73608.8863 303.9578 66284.5120 73685.7908 302.9465 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 7448.8573 10140.2975 6039.7809 3575.7610 -51.4522 1606.4100 0.0000 37487.2885 7283.9302 73530.8733 302.2794 66246.9430 73598.2678 301.8979 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 7493.6990 10126.2998 6008.1615 3643.3596 -49.9638 1680.3860 0.0000 37475.8160 7195.2176 73572.9757 298.5979 66377.7581 73643.0675 301.7518 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 7419.2436 10196.0905 5978.9558 3609.0299 -50.8081 1616.1983 0.0000 37515.6879 7360.4525 73644.8505 305.4551 66284.3980 73725.0057 302.8135 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 7442.9790 10109.8884 6046.9123 3662.5995 -50.3020 1507.2076 0.0000 37515.6120 7399.5511 73634.4479 307.0776 66234.8968 73710.6273 303.9842 TMD 182000 Domain: 1 0.209486 2.40954 TMD 182000 Domain: 2 0.209486 2.58425 TMD 182000 Domain: 3 0.209486 2.84099 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: 4006.51, 0.0220042/step Wall: 4025.86, 0.022091/step, 0.122728 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 7530.5200 9983.1612 6040.0412 3661.6308 -51.7930 1602.0569 0.0000 37533.5290 7286.1817 73585.3278 302.3729 66299.1461 73661.0742 302.3657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE domain-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 7412.3947 10063.3073 6006.3654 3559.5290 -50.1686 1709.9114 0.0000 37552.7754 7353.9288 73608.0433 305.1843 66254.1145 73679.0823 303.2391 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 7497.5497 10030.6715 6070.8716 3676.5590 -49.1989 1600.2058 0.0000 37547.9694 7240.1862 73614.8144 300.4641 66374.6281 73694.7073 303.1811 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 7444.3498 10120.6568 6026.1863 3579.3724 -48.7443 1571.4283 0.0000 37574.1686 7298.4915 73565.9094 302.8837 66267.4179 73638.2093 302.3452 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 7429.5090 10150.6798 5993.0954 3581.3146 -51.8476 1577.7989 0.0000 37582.4420 7208.5894 73471.5815 299.1528 66262.9922 73546.3037 299.3580 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 7400.8932 10000.5506 6054.4824 3691.8002 -48.7390 1593.4087 0.0000 37555.7616 7199.6416 73447.7992 298.7815 66248.1576 73518.4162 299.1865 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 7522.6598 10128.7959 6022.2239 3599.6502 -49.3429 1628.1539 0.0000 37541.8089 7138.9011 73532.8508 296.2608 66393.9497 73598.5904 299.4210 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 7472.6141 10115.5817 6022.6907 3626.4263 -50.1328 1548.7517 0.0000 37560.9955 7175.9923 73472.9196 297.8001 66296.9273 73549.1372 298.5299 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 7449.9113 10099.9423 5980.9621 3594.9283 -52.2933 1614.8152 0.0000 37571.8867 7235.5803 73495.7329 300.2729 66260.1526 73573.8781 298.5128 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 7456.0689 10087.2843 5989.8830 3691.7946 -51.0398 1556.3543 0.0000 37546.5579 7263.0460 73539.9492 301.4128 66276.9032 73617.3249 300.7115 TMD 183000 Domain: 1 0.197848 2.43053 TMD 183000 Domain: 2 0.197848 2.55608 TMD 183000 Domain: 3 0.197848 2.82901 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: 4028.51, 0.022003/step Wall: 4047.95, 0.0220873/step, 0.116572 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 7482.0345 10118.5095 6039.9897 3717.1298 -50.4859 1462.0881 0.0000 37548.2665 7227.7072 73545.2394 299.9462 66317.5322 73624.3524 300.7443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE domain-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 7452.8605 10010.7973 6059.2031 3705.3880 -51.5151 1654.4200 0.0000 37536.5275 7231.8335 73599.5149 300.1174 66367.6814 73673.0283 302.2096 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 7358.4958 10232.5894 5997.9568 3620.6786 -50.5534 1611.2148 0.0000 37542.4201 7263.0508 73575.8529 301.4129 66312.8021 73654.1407 300.7947 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 7529.0255 9946.1777 6046.4519 3677.6588 -50.9946 1553.7316 0.0000 37552.7599 7180.9420 73435.7528 298.0055 66254.8108 73505.5065 300.7848 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 7482.2831 10042.4792 6004.0892 3627.8647 -52.8398 1606.0421 0.0000 37568.7758 7215.1439 73493.8383 299.4248 66278.6944 73566.1352 300.9171 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 7320.6607 10125.5797 5987.5819 3616.2245 -51.6958 1654.9686 0.0000 37551.2408 7286.2627 73490.8232 302.3762 66204.5604 73566.3381 300.9129 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 7503.6872 10217.5617 6025.1965 3626.1225 -52.7694 1438.9059 0.0000 37574.5370 7203.7825 73537.0240 298.9533 66333.2415 73619.7050 300.3626 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 7436.9745 10093.6279 5985.9194 3597.4747 -49.8954 1598.8232 0.0000 37577.4384 7255.4354 73495.7980 301.0969 66240.3626 73573.9793 300.5941 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 7504.9556 10116.8047 6031.9832 3645.4636 -49.3532 1606.7774 0.0000 37548.7160 7164.9908 73570.3382 297.3435 66405.3474 73641.3794 300.3687 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 7346.7737 10051.9699 5986.2702 3618.8876 -50.8234 1625.3096 0.0000 37578.9459 7262.6960 73420.0295 301.3982 66157.3335 73490.6733 300.2642 TMD 184000 Domain: 1 0.18621 2.43199 TMD 184000 Domain: 2 0.18621 2.59583 TMD 184000 Domain: 3 0.18621 2.83213 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: 4050.52, 0.0220138/step Wall: 4070.07, 0.0221246/step, 0.110623 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 7480.2375 10102.7756 6006.3038 3515.6523 -51.0175 1566.9474 0.0000 37565.1832 7223.3123 73409.3946 299.7638 66186.0822 73485.4995 298.2410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE domain-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 7406.7929 9945.2405 6055.7666 3636.9654 -49.9486 1672.8415 0.0000 37574.8036 7221.3976 73463.8595 299.6844 66242.4619 73532.6318 299.8800 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 7425.9854 10200.0545 5988.9778 3576.9455 -47.5951 1533.6747 0.0000 37556.9481 7228.3616 73463.3523 299.9734 66234.9907 73538.0091 298.5228 LDB: ============= START OF LOAD BALANCING ============== 4076.83 LDB: ============== END OF LOAD BALANCING =============== 4076.83 LDB: =============== DONE WITH MIGRATION ================ 4076.83 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 7473.0387 10130.6872 5997.1458 3525.2279 -50.4013 1594.0690 0.0000 37570.7698 7163.0155 73403.5526 297.2615 66240.5372 73478.4146 297.5867 LDB: ============= START OF LOAD BALANCING ============== 4079.05 LDB: ============== END OF LOAD BALANCING =============== 4079.05 LDB: =============== DONE WITH MIGRATION ================ 4079.05 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 7495.6498 10050.1846 6021.1577 3619.2990 -51.3416 1556.4323 0.0000 37549.2060 7240.4441 73481.0320 300.4748 66240.5879 73563.7113 299.4107 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 7451.7565 9952.0143 6029.5709 3700.2441 -50.7405 1679.3204 0.0000 37544.2738 7184.1037 73490.5432 298.1367 66306.4395 73562.9383 299.7746 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 7468.8870 9959.6574 6100.9538 3698.2162 -49.6413 1616.8863 0.0000 37544.2332 7248.1929 73587.3854 300.7964 66339.1925 73669.5749 301.1181 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 7339.8035 10129.7839 5999.7151 3677.5031 -49.1344 1665.3986 0.0000 37535.8323 7257.7416 73556.6437 301.1926 66298.9022 73628.0566 301.0149 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 7408.8228 10287.7634 6030.3412 3652.7628 -48.0419 1557.8951 0.0000 37547.9366 7241.4290 73678.9091 300.5157 66437.4800 73749.9712 302.0802 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 7505.3639 10160.3595 6072.4293 3644.8340 -48.6257 1564.0815 0.0000 37539.3089 7291.1140 73728.8654 302.5776 66437.7514 73811.2707 303.0423 TMD 185000 Domain: 1 0.174572 2.41079 TMD 185000 Domain: 2 0.174572 2.56137 TMD 185000 Domain: 3 0.174572 2.81537 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: 4072.52, 0.0219914/step Wall: 4092.16, 0.0220873/step, 0.104301 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 7455.1255 10223.3787 6007.5590 3649.4916 -50.1354 1656.5891 0.0000 37546.4731 7255.3607 73743.8422 301.0938 66488.4815 73813.6277 303.0803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE domain-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 7530.1798 10039.8831 6022.4335 3637.4743 -52.3549 1523.4570 0.0000 37566.5997 7378.0294 73645.7018 306.1845 66267.6724 73717.1794 305.5961 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 7487.7879 10220.3921 5940.9370 3655.8740 -51.1512 1560.3990 0.0000 37570.8483 7158.5205 73543.6077 297.0750 66385.0871 73612.0128 301.6352 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 7519.6552 10005.9075 6020.8897 3604.0309 -50.9373 1552.6757 0.0000 37584.6081 7433.0178 73669.8476 308.4665 66236.8298 73750.8677 302.2067 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 7460.8411 10019.2372 6046.7844 3686.6689 -48.8802 1553.5840 0.0000 37585.5969 7301.4521 73605.2844 303.0066 66303.8323 73683.1024 303.1924 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 7594.9706 10099.3504 5994.2800 3605.0997 -50.4158 1578.1958 0.0000 37566.5109 7252.4239 73640.4154 300.9719 66387.9915 73716.0953 302.4969 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 7482.1109 10102.7180 6011.3341 3655.8829 -50.1318 1508.1744 0.0000 37560.8310 7368.3489 73639.2682 305.7828 66270.9193 73715.5053 303.5507 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 7464.9200 10114.7748 6025.9569 3649.6635 -51.4467 1600.5817 0.0000 37547.4750 7221.6486 73573.5738 299.6948 66351.9252 73656.9757 302.1448 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 7530.9618 10096.6209 5990.1620 3595.5650 -49.1644 1653.1232 0.0000 37532.2895 7261.2663 73610.8243 301.3389 66349.5581 73681.5941 302.7233 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 7334.9054 10185.4589 5990.5988 3624.5286 -49.6869 1588.4049 0.0000 37561.8530 7248.5228 73484.5856 300.8100 66236.0628 73557.3110 302.2038 TMD 186000 Domain: 1 0.162934 2.4318 TMD 186000 Domain: 2 0.162934 2.56809 TMD 186000 Domain: 3 0.162934 2.81836 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: 4094.48, 0.0219609/step Wall: 4114.2, 0.0220419/step, 0.0979639 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 7450.1190 10091.1813 5988.3835 3618.0279 -50.8559 1598.1229 0.0000 37557.6488 7259.7694 73512.3969 301.2768 66252.6275 73582.4045 300.5305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE domain-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 7414.7265 10064.6514 6000.0232 3681.8188 -51.8574 1715.9052 0.0000 37540.7072 7220.3697 73586.3446 299.6417 66365.9749 73660.7909 301.0790 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 7484.4137 10039.6007 6061.8090 3588.3361 -50.4858 1546.6722 0.0000 37540.2098 7236.1940 73446.7496 300.2984 66210.5557 73526.5983 300.2281 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 7385.1763 10067.1028 5982.8766 3704.7833 -51.5984 1620.1788 0.0000 37560.4635 7243.2364 73512.2194 300.5907 66268.9830 73584.7165 299.5952 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 7395.1696 10131.4069 5952.0321 3646.5512 -51.0712 1489.6405 0.0000 37549.7750 7343.0538 73456.5580 304.7330 66113.5041 73541.7755 300.5159 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 7426.7950 10096.2684 6014.7779 3650.4749 -50.7694 1621.9517 0.0000 37556.3299 7193.3272 73509.1556 298.5195 66315.8284 73578.5336 300.6583 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 7393.5955 10130.5996 5982.1149 3603.3327 -52.3962 1603.7217 0.0000 37541.5852 7324.1627 73526.7162 303.9491 66202.5535 73592.6136 302.0231 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 7405.5533 10102.7768 5987.8050 3644.4672 -52.2224 1584.0882 0.0000 37536.8143 7317.4743 73526.7567 303.6715 66209.2824 73602.4660 300.9211 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 7467.1437 10057.4911 5964.5381 3686.1638 -48.8405 1651.0870 0.0000 37541.6606 7268.5097 73587.7536 301.6395 66319.2439 73661.9491 300.6711 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 7470.9797 10081.4895 6008.4288 3681.0256 -49.7301 1597.0950 0.0000 37566.8761 7200.5551 73556.7197 298.8194 66356.1646 73626.3037 301.3754 TMD 187000 Domain: 1 0.151296 2.39429 TMD 187000 Domain: 2 0.151296 2.58508 TMD 187000 Domain: 3 0.151296 2.83559 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: 4116.42, 0.0219438/step Wall: 4136.23, 0.0220267/step, 0.0917778 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 7488.4950 10100.8105 5956.2078 3621.9997 -50.3702 1533.0639 0.0000 37561.1421 7309.8832 73521.2319 303.3565 66211.3487 73597.9547 302.0547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE domain-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 7469.5703 10152.3260 6004.4126 3635.3005 -50.6945 1588.2076 0.0000 37552.6996 7177.1106 73528.9327 297.8465 66351.8221 73594.0279 302.2014 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 7546.6405 10089.6949 6004.4774 3622.4000 -50.4631 1530.1301 0.0000 37606.9556 7191.1511 73540.9864 298.4291 66349.8354 73612.0330 300.2038 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 7472.4853 10090.8063 6035.9527 3582.1273 -51.7750 1571.7837 0.0000 37581.0282 7284.7866 73567.1950 302.3150 66282.4084 73639.7173 301.9234 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 7410.9845 10033.6500 6018.7608 3692.4191 -51.0488 1490.0930 0.0000 37582.4080 7273.9112 73451.1777 301.8636 66177.2665 73526.8167 300.3481 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 7388.2039 10114.5076 5987.3389 3635.5950 -50.1534 1617.7835 0.0000 37555.8087 7228.5619 73477.6460 299.9817 66249.0841 73554.6910 298.6536 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 7554.6295 10086.6364 6018.1862 3658.5433 -51.1404 1570.0461 0.0000 37539.4291 7186.6257 73562.9560 298.2413 66376.3303 73638.9612 298.6300 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 7420.2115 10058.9445 6025.1718 3603.6648 -52.3179 1773.7972 0.0000 37530.9778 7332.0034 73692.4531 304.2744 66360.4497 73762.3646 301.7411 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 7482.2660 10098.4686 6034.9438 3583.3350 -53.1461 1640.6072 0.0000 37537.2040 7247.3562 73571.0348 300.7616 66323.6785 73648.0167 302.4105 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 7539.2622 10059.5003 6003.0038 3657.6289 -50.1581 1576.5161 0.0000 37567.9985 7182.5135 73536.2652 298.0707 66353.7517 73605.2312 300.1081 TMD 188000 Domain: 1 0.139657 2.38509 TMD 188000 Domain: 2 0.139657 2.56438 TMD 188000 Domain: 3 0.139657 2.82419 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: 4138.35, 0.0219326/step Wall: 4158.27, 0.0220432/step, 0.0857235 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 7448.9607 10207.8741 5998.3937 3528.7231 -50.5377 1603.4096 0.0000 37582.5158 7286.1045 73605.4439 302.3697 66319.3393 73679.5963 301.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE domain-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 7489.2374 10180.5760 6010.5679 3535.0397 -51.0968 1626.8948 0.0000 37546.2774 7264.2340 73601.7305 301.4621 66337.4965 73675.6733 300.4304 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 7530.7777 10056.1185 5974.7178 3691.5545 -48.6687 1532.5112 0.0000 37566.8516 7153.0133 73456.8759 296.8464 66303.8626 73536.3713 299.5621 LDB: ============= START OF LOAD BALANCING ============== 4164.99 LDB: ============== END OF LOAD BALANCING =============== 4164.99 LDB: =============== DONE WITH MIGRATION ================ 4164.99 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 7442.3144 9962.6638 5995.2761 3701.5363 -48.6515 1752.6742 0.0000 37541.8973 7203.9432 73551.6539 298.9600 66347.7107 73622.2123 299.0588 LDB: ============= START OF LOAD BALANCING ============== 4167.21 LDB: ============== END OF LOAD BALANCING =============== 4167.21 LDB: =============== DONE WITH MIGRATION ================ 4167.21 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 7436.1822 10185.0730 5927.1371 3684.8492 -49.9772 1603.6181 0.0000 37572.0216 7123.2159 73482.1200 295.6099 66358.9041 73552.7566 299.7412 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 7450.4525 10076.8296 6047.2402 3663.9756 -51.8360 1555.4030 0.0000 37591.5965 7230.1933 73563.8546 300.0494 66333.6613 73648.6804 299.7477 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 7456.8192 9969.7299 5994.6539 3660.7775 -51.3255 1586.4487 0.0000 37594.3718 7196.4830 73407.9584 298.6504 66211.4754 73483.9926 298.9615 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 7380.8262 10131.3723 5984.8345 3666.4517 -51.7201 1638.7320 0.0000 37598.2824 7089.1510 73437.9302 294.1962 66348.7792 73510.7197 297.4641 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 7380.0298 10222.5133 5964.7868 3680.3039 -52.6532 1578.0243 0.0000 37576.7925 7113.8017 73463.5991 295.2192 66349.7974 73539.8189 298.1844 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 7454.4527 10001.3449 6003.5456 3631.2127 -51.5831 1612.0920 0.0000 37595.6598 7127.0691 73373.7938 295.7698 66246.7247 73447.4909 297.8527 TMD 189000 Domain: 1 0.128019 2.4002 TMD 189000 Domain: 2 0.128019 2.60555 TMD 189000 Domain: 3 0.128019 2.83117 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: 4160.32, 0.0219631/step Wall: 4180.32, 0.0220462/step, 0.0796112 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 7375.9022 10028.0769 6020.3636 3605.6388 -49.5683 1564.4511 0.0000 37579.8899 7289.9285 73414.6828 302.5284 66124.7543 73486.7960 298.7535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE domain-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 7401.9580 9967.5273 6024.0391 3690.4593 -51.5954 1612.2371 0.0000 37593.2499 7182.8705 73420.7459 298.0855 66237.8754 73495.3649 298.6463 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 7468.1617 9970.2621 6037.8750 3766.5385 -51.9986 1504.2881 0.0000 37563.4754 7191.8664 73450.4687 298.4588 66258.6023 73517.3705 297.2507 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 7492.4542 10030.4437 6041.7920 3710.5302 -52.0153 1526.9612 0.0000 37563.7513 7194.1883 73508.1055 298.5552 66313.9173 73575.5437 298.4093 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 7452.4965 10098.7110 6040.4358 3576.5301 -50.5184 1654.4761 0.0000 37550.2119 7140.2808 73462.6238 296.3181 66322.3430 73537.0567 298.9693 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 7463.5040 10058.1645 6020.6404 3644.8109 -51.4958 1618.2734 0.0000 37560.3766 7141.1462 73455.4200 296.3540 66314.2739 73531.0316 298.8138 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 7443.4911 9980.7111 6039.9230 3658.5376 -49.6129 1625.2741 0.0000 37561.9736 7149.5603 73409.8579 296.7032 66260.2976 73484.6330 299.0500 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 7464.5712 10027.0948 6040.2353 3642.4632 -49.3491 1571.6787 0.0000 37580.4165 7111.9532 73389.0640 295.1425 66277.1108 73459.3148 297.3289 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 7500.9829 10006.5233 5972.2141 3610.8287 -49.0188 1662.4109 0.0000 37575.3572 7185.0948 73464.3932 298.1778 66279.2983 73540.0267 297.8373 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 7502.5708 10057.6276 6003.7125 3625.5392 -49.1997 1589.3209 0.0000 37582.2946 7141.1473 73453.0130 296.3540 66311.8657 73530.7127 297.7786 TMD 190000 Domain: 1 0.116381 2.38326 TMD 190000 Domain: 2 0.116381 2.57032 TMD 190000 Domain: 3 0.116381 2.80152 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: 4182.28, 0.0219659/step Wall: 4202.36, 0.0220475/step, 0.0734916 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 7489.5899 9936.2010 5919.2141 3677.8408 -50.2557 1756.0894 0.0000 37554.3373 7161.7053 73444.7221 297.2072 66283.0168 73518.3267 298.3870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE domain-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 7492.2990 10035.5846 6008.2383 3645.4273 -49.9365 1671.4165 0.0000 37544.8999 7164.2754 73512.2044 297.3138 66347.9290 73577.3995 299.0706 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 7431.3849 10040.8280 6047.8556 3684.5407 -49.2117 1626.3747 0.0000 37541.2690 7139.7590 73462.8001 296.2964 66323.0411 73532.6481 298.8957 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 7408.8799 10172.3728 6008.9322 3638.8863 -50.4084 1661.0329 0.0000 37508.0955 7138.9260 73486.7171 296.2618 66347.7911 73559.1867 298.5544 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 7471.9629 10061.3744 6034.7200 3624.9774 -50.4025 1608.0058 0.0000 37525.8946 7161.6949 73438.2276 297.2067 66276.5327 73510.2990 299.2190 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 7469.1229 10043.7258 6048.6886 3619.0713 -50.4905 1679.4964 0.0000 37540.1189 7102.9732 73452.7066 294.7698 66349.7334 73524.5960 296.9938 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 7334.0066 10034.5506 6020.2585 3728.2905 -52.5244 1670.1706 0.0000 37533.6165 7120.5753 73388.9441 295.5003 66268.3688 73468.7894 297.5921 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 7398.7095 10123.2926 6004.7857 3595.2161 -52.7975 1596.6785 0.0000 37539.7894 7244.7439 73450.4181 300.6532 66205.6742 73529.1789 298.0342 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 7522.1225 10029.1811 5995.3959 3674.0792 -53.2402 1502.6125 0.0000 37555.9870 7191.5926 73417.7306 298.4475 66226.1380 73487.7470 298.3144 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 7426.0063 10054.6091 6017.9866 3646.7355 -52.4432 1571.0768 0.0000 37525.3276 7226.7325 73416.0312 299.9058 66189.2987 73489.9000 297.9309 TMD 191000 Domain: 1 0.104743 2.41896 TMD 191000 Domain: 2 0.104743 2.5909 TMD 191000 Domain: 3 0.104743 2.79997 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: 4204.26, 0.0219829/step Wall: 4224.52, 0.0221615/step, 0.0677158 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 7482.7179 10057.9963 6023.8857 3632.5184 -51.3166 1571.3027 0.0000 37531.8333 7162.3597 73411.2976 297.2343 66248.9379 73483.9230 298.8917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE domain-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 7472.7048 10003.5897 6014.6123 3639.0088 -49.5316 1594.4225 0.0000 37559.7019 7310.6237 73545.1320 303.3872 66234.5084 73617.6115 299.4793 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 7431.1446 10074.4046 5963.8007 3673.4713 -50.8959 1710.5455 0.0000 37557.6308 7208.2882 73568.3898 299.1403 66360.1016 73637.6043 300.2057 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 7470.0210 10152.7266 6091.4254 3638.4211 -49.8602 1532.6064 0.0000 37564.3635 7208.5374 73608.2412 299.1507 66399.7038 73678.3080 300.6274 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 7442.6661 10052.0092 6040.8117 3696.3505 -50.9183 1622.5892 0.0000 37542.9046 7162.4971 73508.9100 297.2400 66346.4128 73587.7302 299.7770 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 7590.3783 10119.2021 6035.4185 3615.2916 -52.2647 1566.7144 0.0000 37560.6365 7151.2618 73586.6384 296.7738 66435.3766 73658.4164 299.9565 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 7438.1617 10081.2088 6026.8319 3661.2929 -51.9854 1648.7421 0.0000 37548.5009 7174.1446 73526.8975 297.7234 66352.7529 73602.9208 299.3468 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 7518.2081 10120.0289 6004.3649 3638.8834 -50.4079 1597.1979 0.0000 37538.4210 7151.7182 73518.4145 296.7927 66366.6963 73593.4858 300.1077 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 7460.2619 10136.9750 6035.8890 3619.7220 -50.4020 1658.6089 0.0000 37542.0989 7189.4231 73592.5769 298.3574 66403.1538 73660.8936 300.1247 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 7509.5250 10070.1519 5994.6661 3655.4611 -52.2168 1586.4543 0.0000 37563.2836 7247.3315 73574.6567 300.7606 66327.3252 73648.3349 300.1303 TMD 192000 Domain: 1 0.093105 2.36325 TMD 192000 Domain: 2 0.093105 2.57791 TMD 192000 Domain: 3 0.093105 2.81275 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: 4226.24, 0.0219805/step Wall: 4246.59, 0.022062/step, 0.0612834 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 7505.3606 10034.1127 6044.3612 3621.0875 -49.0092 1655.0159 0.0000 37560.4870 7093.0199 73464.4356 294.3568 66371.4156 73535.5922 299.6233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE domain-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 7527.3478 10131.1072 6029.6335 3557.8697 -51.4484 1527.1475 0.0000 37560.4535 7178.0162 73460.1269 297.8841 66282.1107 73537.8466 297.9794 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 7417.0206 9964.4201 6011.3146 3644.3808 -51.2588 1709.0667 0.0000 37552.8507 7197.0286 73444.8233 298.6731 66247.7947 73514.3103 298.0446 LDB: ============= START OF LOAD BALANCING ============== 4253.3 LDB: ============== END OF LOAD BALANCING =============== 4253.3 LDB: =============== DONE WITH MIGRATION ================ 4253.3 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 7412.7433 10015.7050 6017.7785 3635.6724 -52.9288 1676.5368 0.0000 37552.1977 7166.5757 73424.2806 297.4093 66257.7050 73493.9757 297.6674 LDB: ============= START OF LOAD BALANCING ============== 4255.51 LDB: ============== END OF LOAD BALANCING =============== 4255.51 LDB: =============== DONE WITH MIGRATION ================ 4255.51 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 7414.5659 10036.3359 6049.7744 3631.5533 -51.6494 1654.5704 0.0000 37547.1561 7232.1033 73514.4099 300.1286 66282.3066 73591.3103 298.6958 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 7473.7072 10184.4128 6037.1220 3616.2466 -52.4377 1649.9267 0.0000 37533.9733 7135.2661 73578.2169 296.1099 66442.9508 73647.6186 300.5288 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 7361.2601 10177.3241 5994.0311 3618.6477 -52.1599 1599.3910 0.0000 37564.0351 7315.7189 73578.2480 303.5986 66262.5292 73655.3509 301.5951 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 7442.3989 10130.9303 6020.5071 3622.1473 -49.6961 1574.4592 0.0000 37573.6334 7273.9050 73588.2852 301.8634 66314.3802 73659.1949 300.9667 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 7539.8957 10088.5404 6012.9888 3643.9794 -50.5050 1489.7510 0.0000 37579.5796 7302.3189 73606.5489 303.0426 66304.2300 73682.3354 303.6263 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 7418.6406 10146.3302 5984.7737 3648.4505 -49.3684 1590.6712 0.0000 37593.0432 7252.7059 73585.2468 300.9836 66332.5409 73659.7511 301.2329 TMD 193000 Domain: 1 0.0814669 2.38939 TMD 193000 Domain: 2 0.0814669 2.55636 TMD 193000 Domain: 3 0.0814669 2.83764 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: 4248.2, 0.0219517/step Wall: 4268.62, 0.0220336/step, 0.055084 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 7455.4836 10117.2988 5954.1954 3608.1206 -49.2111 1597.6561 0.0000 37570.2869 7326.7682 73580.5986 304.0572 66253.8304 73652.2692 300.9860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE domain-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 7539.8133 10106.0660 5995.4734 3681.8514 -49.4967 1588.3273 0.0000 37523.5042 7223.1304 73608.6694 299.7563 66385.5390 73690.3205 301.5396 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 7426.1498 10074.5195 6039.4957 3586.9455 -50.5182 1673.3316 0.0000 37516.7288 7381.0648 73647.7174 306.3105 66266.6526 73719.8534 301.0041 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 7479.9252 10111.0051 6003.3210 3672.8908 -51.3724 1591.5195 0.0000 37555.8933 7296.2804 73659.4630 302.7920 66363.1825 73738.5780 302.9193 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 7403.1765 10301.4540 5995.4351 3542.1865 -51.1467 1615.4852 0.0000 37537.3617 7287.2864 73631.2387 302.4187 66343.9522 73701.0214 302.3514 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 7482.0905 9988.7053 6006.3742 3725.9605 -49.9325 1597.9662 0.0000 37540.9196 7254.1148 73546.1986 301.0421 66292.0838 73621.7142 301.1702 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 7399.5012 10173.9537 5993.5827 3584.1559 -49.6889 1616.8540 0.0000 37551.5793 7349.0386 73618.9766 304.9814 66269.9380 73697.3296 300.8868 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 7509.0776 10154.0509 5984.4188 3603.0077 -50.2937 1543.5603 0.0000 37551.8866 7317.3140 73613.0222 303.6648 66295.7081 73699.8011 302.1727 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 7485.3117 10169.0326 6003.4164 3621.9647 -49.4811 1681.9020 0.0000 37547.2495 7266.7967 73726.1925 301.5684 66459.3958 73798.1554 302.0694 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 7504.5641 10162.0625 5992.8773 3629.0506 -50.3057 1659.8362 0.0000 37545.1209 7241.8591 73685.0651 300.5335 66443.2060 73752.1786 303.7271 TMD 194000 Domain: 1 0.0698287 2.38467 TMD 194000 Domain: 2 0.0698287 2.55312 TMD 194000 Domain: 3 0.0698287 2.82128 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: 4270.16, 0.0219644/step Wall: 4290.73, 0.0221073/step, 0.0491274 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 7421.8559 10190.7807 6048.3582 3589.1912 -50.5652 1613.2462 0.0000 37546.9128 7311.2315 73671.0113 303.4124 66359.7798 73747.0243 303.8627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE domain-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 7445.3259 10113.7775 6010.1793 3683.3021 -50.0644 1660.7041 0.0000 37555.6640 7235.6537 73654.5423 300.2760 66418.8887 73733.7147 302.8283 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 7593.1315 10106.2554 5981.1361 3655.8883 -50.4617 1589.5730 0.0000 37558.2702 7169.4528 73603.2455 297.5287 66433.7928 73677.6049 301.8745 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 7455.2272 10225.3517 5991.0614 3600.3364 -50.0063 1582.0092 0.0000 37537.1428 7245.4521 73586.5744 300.6826 66341.1223 73663.6357 301.6634 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 7562.0460 10138.9074 5977.1274 3567.1078 -50.8012 1670.7921 0.0000 37555.2304 7272.4929 73692.9029 301.8048 66420.4100 73769.1367 302.0914 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 7513.8173 9972.7331 6006.7019 3750.6101 -51.4185 1608.7461 0.0000 37571.0234 7306.3743 73678.5876 303.2109 66372.2133 73761.1921 303.3185 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 7445.6938 10200.4219 5955.4133 3559.9521 -49.3159 1656.6453 0.0000 37569.7130 7365.8519 73704.3754 305.6791 66338.5235 73772.5976 303.1566 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 7482.8688 10108.1749 6010.0594 3652.0567 -49.3166 1657.7442 0.0000 37564.8937 7328.9922 73755.4733 304.1495 66426.4811 73832.4981 304.5159 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 7471.8785 10056.0946 6011.6851 3725.0946 -49.9264 1603.8050 0.0000 37535.4422 7372.3020 73726.3755 305.9468 66354.0735 73805.1248 303.7363 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 7412.6477 10167.7378 6009.8339 3634.7611 -52.3816 1689.5655 0.0000 37540.7716 7198.6104 73601.5465 298.7387 66402.9360 73671.4193 302.4937 TMD 195000 Domain: 1 0.0581906 2.38211 TMD 195000 Domain: 2 0.0581906 2.57669 TMD 195000 Domain: 3 0.0581906 2.80178 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: 4292.16, 0.0219962/step Wall: 4312.82, 0.0220916/step, 0.042956 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 7436.2244 10080.2249 6074.9460 3672.7599 -50.6500 1626.3823 0.0000 37554.1953 7200.3745 73594.4572 298.8119 66394.0828 73663.5641 300.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE domain-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 7514.7620 10062.2532 5962.4162 3622.2365 -49.6890 1692.2770 0.0000 37531.4534 7249.3470 73585.0564 300.8443 66335.7093 73659.5378 300.0824 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 7545.4017 10142.1022 6041.5378 3600.8548 -48.7985 1559.6011 0.0000 37529.2347 7272.5354 73642.4692 301.8066 66369.9339 73725.0402 302.0370 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 7507.4876 10010.7611 5971.1829 3659.6738 -49.3359 1653.4302 0.0000 37538.1853 7223.4037 73514.7887 299.7676 66291.3850 73589.0066 299.9898 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 7482.5909 10080.1891 6018.5575 3581.0358 -49.2720 1554.9187 0.0000 37550.9699 7194.6449 73413.6347 298.5741 66218.9898 73491.9928 299.1015 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 7449.2737 10144.9628 6003.1358 3610.3991 -48.8807 1628.7986 0.0000 37529.3107 7190.5403 73507.5404 298.4038 66317.0000 73581.7744 299.2269 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 7518.7002 10072.2609 6039.3678 3687.0091 -50.7584 1597.4418 0.0000 37528.7842 7238.4192 73631.2249 300.3908 66392.8056 73701.6828 300.1620 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 7395.8967 10118.3700 6022.8240 3685.5102 -50.1560 1652.9375 0.0000 37536.0356 7271.7810 73633.1990 301.7752 66361.4180 73706.2195 302.5033 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 7479.4324 10083.6268 5976.5832 3608.9593 -50.7060 1651.1291 0.0000 37537.7525 7255.9553 73542.7326 301.1185 66286.7773 73624.6359 301.5673 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 7458.6388 10160.7598 6033.8998 3611.0087 -51.0504 1590.2188 0.0000 37567.8018 7130.6352 73501.9124 295.9178 66371.2772 73566.9638 300.7674 TMD 196000 Domain: 1 0.0465525 2.40537 TMD 196000 Domain: 2 0.0465525 2.55746 TMD 196000 Domain: 3 0.0465525 2.826 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: 4314.11, 0.0219487/step Wall: 4334.85, 0.0220327/step, 0.0367212 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 7401.8393 10071.0261 6036.2144 3680.0316 -50.2567 1577.0068 0.0000 37573.7076 7135.1072 73424.6764 296.1034 66289.5691 73498.5079 299.4586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE domain-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 7439.5584 10063.5683 6061.7268 3704.7781 -49.4970 1567.2360 0.0000 37544.9470 7163.5795 73495.8970 297.2849 66332.3175 73568.3902 298.6035 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 7448.9331 9998.4984 6002.9913 3630.4045 -50.2812 1702.0866 0.0000 37549.5863 7225.3979 73507.6168 299.8504 66282.2189 73579.9459 299.4401 LDB: ============= START OF LOAD BALANCING ============== 4341.57 LDB: ============== END OF LOAD BALANCING =============== 4341.57 LDB: =============== DONE WITH MIGRATION ================ 4341.57 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 7404.8878 10159.1941 5982.7536 3518.9135 -49.1563 1681.8334 0.0000 37549.1188 7164.5514 73412.0963 297.3253 66247.5449 73485.9305 297.7146 LDB: ============= START OF LOAD BALANCING ============== 4343.79 LDB: ============== END OF LOAD BALANCING =============== 4343.79 LDB: =============== DONE WITH MIGRATION ================ 4343.79 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 7378.1250 10116.0000 6043.3354 3562.8895 -48.4696 1673.9393 0.0000 37545.5209 7132.7702 73404.1106 296.0064 66271.3404 73474.8081 296.6309 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 7361.1522 10109.4239 6028.6987 3637.9225 -49.2883 1581.4653 0.0000 37561.9674 7126.8382 73358.1798 295.7602 66231.3416 73432.3760 296.6479 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 7488.3155 10036.6571 5972.6068 3632.6039 -50.0802 1567.0851 0.0000 37572.6354 7074.3973 73294.2209 293.5839 66219.8237 73359.5562 296.7813 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 7418.1277 9964.6511 5965.8154 3652.2905 -49.2551 1633.1519 0.0000 37554.0025 7154.8695 73293.6536 296.9235 66138.7841 73371.3548 295.4452 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 7337.0395 10162.3899 5970.7351 3645.2675 -50.7102 1661.2736 0.0000 37545.2153 7148.6107 73419.8214 296.6637 66271.2107 73495.5006 296.4702 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 7480.0365 10039.0790 5986.6237 3621.5144 -51.2344 1658.0271 0.0000 37545.8368 7130.4874 73410.3705 295.9116 66279.8832 73483.7479 296.2901 TMD 197000 Domain: 1 0.0349144 2.38811 TMD 197000 Domain: 2 0.0349144 2.57045 TMD 197000 Domain: 3 0.0349144 2.81355 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: 4336.07, 0.0219644/step Wall: 4356.9, 0.0220468/step, 0.0306205 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 7478.5285 10109.0195 6002.1240 3633.2774 -50.9775 1602.3870 0.0000 37534.2644 7224.8301 73533.4534 299.8268 66308.6233 73607.1328 298.5858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE domain-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 7482.1128 10065.5658 6006.8311 3631.9091 -50.4795 1670.5197 0.0000 37555.9821 7143.7669 73506.2080 296.4627 66362.4411 73577.7116 300.6456 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 7424.7226 10066.0375 6020.9677 3689.7447 -49.5359 1629.2004 0.0000 37538.5487 7154.6965 73474.3823 296.9163 66319.6858 73550.6677 299.9479 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 7421.0462 10149.3029 6009.6992 3615.3810 -48.9177 1660.0324 0.0000 37581.0867 7085.5224 73473.1532 294.0456 66387.6308 73542.3950 297.8989 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 7472.5119 9949.4706 6007.7888 3644.8063 -48.4632 1593.1501 0.0000 37569.9802 7221.5197 73410.7645 299.6894 66189.2448 73479.2269 295.9820 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 7480.4881 10056.2908 6023.6585 3597.5758 -46.6190 1603.7482 0.0000 37581.4190 7133.7417 73430.3031 296.0467 66296.5614 73504.2275 296.7198 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 7434.6143 10060.5520 6020.0767 3626.3087 -47.8368 1574.0400 0.0000 37576.3294 7213.9655 73458.0498 299.3759 66244.0843 73532.5088 296.7734 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 7444.3158 10083.9291 6009.5947 3618.9737 -49.0138 1687.5286 0.0000 37566.4146 7214.2411 73575.9838 299.3874 66361.7426 73647.2327 297.9006 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 7538.2535 10131.2054 5985.0765 3625.2778 -47.4666 1601.5621 0.0000 37538.2927 7136.7975 73508.9989 296.1735 66372.2014 73579.5089 297.5946 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 7563.2026 9977.2109 6055.5497 3614.5878 -49.4483 1660.5551 0.0000 37537.6336 7271.3738 73630.6652 301.7583 66359.2914 73703.8944 298.1802 TMD 198000 Domain: 1 0.0232762 2.36486 TMD 198000 Domain: 2 0.0232762 2.56028 TMD 198000 Domain: 3 0.0232762 2.79664 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: 4358.01, 0.0219385/step Wall: 4378.95, 0.0220536/step, 0.024504 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 7567.9288 10031.8967 5960.6211 3619.3225 -51.1506 1572.9073 0.0000 37573.4692 7369.7242 73644.7193 305.8398 66274.9950 73729.2089 301.2318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE domain-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 7477.0546 10082.2650 5979.5745 3626.7692 -50.5927 1686.0021 0.0000 37562.6891 7191.5109 73555.2728 298.4441 66363.7618 73626.8243 301.5977 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 7395.6503 10138.5857 5978.4558 3685.6351 -51.3555 1606.2926 0.0000 37533.6535 7273.3938 73560.3113 301.8422 66286.9174 73632.5756 301.6933 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 7475.9019 10147.4073 6002.6554 3628.2515 -50.2626 1557.1969 0.0000 37546.5336 7265.8069 73573.4909 301.5273 66307.6840 73656.5626 301.1446 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 7352.9345 10053.1037 6062.0727 3637.3636 -50.5882 1734.3420 0.0000 37512.1658 7251.4665 73552.8607 300.9322 66301.3942 73626.7768 301.0866 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 7525.4010 10073.0093 6005.1648 3595.5614 -52.8704 1623.9302 0.0000 37517.6071 7110.1700 73397.9733 295.0685 66287.8034 73474.5519 297.7972 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 7450.0259 10030.6987 6012.0883 3653.2803 -50.3525 1708.4228 0.0000 37507.0676 7152.6772 73463.9083 296.8325 66311.2311 73536.6709 297.6794 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 7508.9810 10092.1889 6028.0157 3633.5291 -50.8864 1512.4906 0.0000 37525.7384 7133.1671 73383.2245 296.0228 66250.0574 73455.5759 297.7522 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 7514.8891 9987.8974 6049.9281 3608.8718 -50.4898 1639.7536 0.0000 37550.7224 7125.0434 73426.6161 295.6857 66301.5727 73493.6710 297.5759 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 7509.9202 10116.3822 5981.1401 3588.3353 -51.6834 1633.1384 0.0000 37543.4163 7161.5907 73482.2399 297.2024 66320.6491 73561.5162 298.0073 TMD 199000 Domain: 1 0.0116381 2.38077 TMD 199000 Domain: 2 0.0116381 2.51849 TMD 199000 Domain: 3 0.0116381 2.79289 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: 4379.96, 0.0219535/step Wall: 4400.99, 0.0220387/step, 0.0183656 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 7543.7593 10035.7180 6034.5311 3588.3777 -50.7995 1663.1697 0.0000 37526.3351 7241.2445 73582.3359 300.5080 66341.0913 73651.2974 299.7461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE domain-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 7408.8894 10018.6206 5983.6063 3563.5959 -49.9060 1780.3811 0.0000 37536.0397 7196.3770 73437.6039 298.6460 66241.2269 73512.3013 299.3921 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 7398.2621 10062.9627 6033.4228 3611.6942 -51.1034 1635.6343 0.0000 37534.5686 7124.1876 73349.6289 295.6502 66225.4413 73422.8680 295.4525 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 7452.7945 10203.3050 5996.4408 3541.1882 -51.0930 1673.5356 0.0000 37504.2511 7047.0147 73367.4369 292.4476 66320.4222 73443.9529 295.8413 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 7499.8395 9995.2500 5978.1373 3725.7618 -50.7046 1663.7136 0.0000 37479.2633 7032.0173 73323.2781 291.8252 66291.2609 73393.0515 294.6745 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 7431.1469 10112.0064 5969.7935 3617.1816 -50.3868 1659.3935 0.0000 37492.1361 7086.5756 73317.8469 294.0893 66231.2713 73387.8961 296.0326 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 7446.3190 10128.5290 5950.3876 3631.4325 -49.6008 1599.2299 0.0000 37550.9105 7118.7456 73375.9534 295.4244 66257.2078 73458.7835 295.6100 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 7476.8221 10147.1458 6003.8609 3573.9761 -51.3356 1614.1845 0.0000 37527.8211 7119.5771 73412.0519 295.4589 66292.4748 73487.1870 296.6852 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 7485.9320 10109.6842 5990.7258 3647.0125 -50.4007 1593.2750 0.0000 37507.9744 7146.2517 73430.4550 296.5658 66284.2033 73496.2019 297.3097 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 7378.9925 10231.8240 6020.5427 3579.7940 -51.1813 1701.5395 0.0000 37509.9787 7087.0799 73458.5700 294.1102 66371.4901 73528.2816 298.0000 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: 4401.94, 0.0219744/step Wall: 4423.05, 0.0220594/step, 0.0122552 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 7374.9069 10115.6351 6049.9193 3617.3815 -50.4122 1670.3375 0.0000 37518.0127 7183.7852 73479.5660 298.1235 66295.7808 73546.3133 298.4671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE domain-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 7558.0070 9961.8868 5993.7555 3667.9268 -52.0299 1276.3193 0.0000 37602.9708 7303.4980 73312.3344 303.0915 66008.8364 73390.2832 301.6286 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 7603.9267 9870.3256 5967.2323 3624.0498 -51.7914 974.2495 0.0000 37702.1665 7459.9551 73150.1140 309.5844 65690.1589 73224.6847 307.5447 LDB: ============= START OF LOAD BALANCING ============== 4429.66 LDB: ============== END OF LOAD BALANCING =============== 4429.66 LDB: =============== DONE WITH MIGRATION ================ 4429.66 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 7700.3901 9913.6199 5970.2344 3541.0071 -49.7052 749.4805 0.0000 37795.9406 7357.5778 72978.5451 305.3358 65620.9673 73057.8040 307.0379 LDB: ============= START OF LOAD BALANCING ============== 4431.8 LDB: ============== END OF LOAD BALANCING =============== 4431.8 LDB: =============== DONE WITH MIGRATION ================ 4431.8 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 7564.5596 9818.2953 5961.2514 3609.0833 -49.2198 738.8544 0.0000 37864.5469 7320.6294 72828.0004 303.8024 65507.3711 72897.8113 304.9824 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 7602.4300 9752.4763 5953.0511 3570.2235 -48.0457 707.6192 0.0000 37880.3252 7310.3837 72728.4634 303.3772 65418.0796 72805.6893 301.5601 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 7685.0186 9673.5223 5867.4125 3548.2982 -48.8108 884.8536 0.0000 37822.7189 7209.1945 72642.2078 299.1779 65433.0133 72702.2710 301.1287 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 7565.0214 9781.6123 5885.1561 3549.5417 -48.3759 774.4783 0.0000 37822.4853 7192.0567 72521.9758 298.4667 65329.9191 72592.5605 301.5946 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 7575.8670 9667.2978 5947.5808 3646.3197 -48.7966 777.6829 0.0000 37837.6029 7168.2529 72571.8074 297.4789 65403.5545 72646.1364 299.1480 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 7541.4574 9644.5211 5914.6793 3556.7590 -51.7377 757.1956 0.0000 37854.3904 7292.3357 72509.6010 302.6283 65217.2653 72579.2191 299.1023 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: 4423.21, 0.0212784/step Wall: 4444.44, 0.0213881/step, 0.00594114 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 7730.4283 9651.3741 5864.0565 3559.6584 -52.9314 677.1946 0.0000 37838.7942 7163.3355 72431.9101 297.2748 65268.5746 72499.6684 298.7499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE domain-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 7653.7226 9675.6960 5874.1114 3564.2627 -52.5217 738.4138 0.0000 37817.6078 7185.8987 72457.1912 298.2112 65271.2925 72527.3240 299.7388 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 7620.5271 9672.2866 5871.1865 3538.3076 -51.0272 801.4188 0.0000 37771.8248 7261.2742 72485.7984 301.3392 65224.5242 72551.3763 300.5777 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 7598.6988 9711.3854 5906.8469 3596.2952 -51.8460 716.9231 0.0000 37766.1004 7135.3720 72379.7757 296.1143 65244.4037 72456.1529 299.7506 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 7613.8303 9551.8031 5893.4939 3659.1610 -51.9550 655.4462 0.0000 37804.3602 7273.5254 72399.6653 301.8476 65126.1399 72466.2611 300.5832 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 7645.6818 9757.2317 5855.1492 3580.6224 -50.8931 612.8091 0.0000 37819.4247 7193.2022 72413.2279 298.5143 65220.0257 72487.4466 300.7917 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 7542.0019 9628.4587 5879.9471 3585.4294 -51.7928 728.8782 0.0000 37799.4791 7284.3311 72396.7326 302.2961 65112.4015 72473.6411 300.9124 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 7680.3619 9552.4774 5881.6481 3544.9446 -50.8189 672.0012 0.0000 37825.4347 7296.5714 72402.6205 302.8040 65106.0490 72474.9736 301.3891 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 7591.8847 9760.0703 5855.6534 3580.4384 -49.2560 683.0134 0.0000 37800.0323 7259.7281 72481.5646 301.2751 65221.8365 72552.6272 301.7976 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 7660.6299 9540.7861 5856.6311 3563.6191 -50.3484 706.3865 0.0000 37783.2607 7370.3743 72431.3395 305.8668 65060.9651 72503.4058 304.4091 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: 4444.24, 0.021027/step Wall: 4465.55, 0.021111/step, 0 hours remaining, 99.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 7631.0856 9635.8295 5859.8616 3606.4286 -49.5892 608.2283 0.0000 37776.6464 7354.5116 72423.0025 305.2085 65068.4909 72497.1940 302.5962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE domain-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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 202000 WRITING COORDINATES TO OUTPUT FILE AT STEP 202000 CLOSING COORDINATE DCD FILE domain-step1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 202000 ==================================================== WallClock: 4465.737305 CPUTime: 4444.420898 Memory: 99.566406 MB [Partition 0][Node 0] End of program