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-1-55 xiaogenz Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0028211 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_7094303/adk-step1.namd Info: Changed directory to /scratch/xiaogenz/job_7094303 TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME adk-step1.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME adk-step1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME adk-step1.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile /scratch/xiaogenz/job_7094303/initial_model_MD_rig-grid.dx Info: Scale 1 1 1 Info: File /scratch/xiaogenz/job_7094303/initial_model_MD_rig_autopsf-grid.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: Gridforce-CheckSize TRUE Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1637032830 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB /scratch/xiaogenz/job_7094303/initial_model_MD_rig_autopsf.pdb Info: STRUCTURE FILE /scratch/xiaogenz/job_7094303/initial_model_MD_rig_autopsf.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_prot.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 132 BONDS Info: 362 ANGLES Info: 702 DIHEDRAL Info: 35 IMPROPER Info: 6 CROSSTERM Info: 53 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.0740626 Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/initial_model_MD_rig-extrabonds.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/initial_model_MD_rig-extrabonds-cispt.txt Info: READING EXTRA BONDS FILE /scratch/xiaogenz/job_7094303/initial_model_MD_rig-extrabonds-chaira.txt Info: READ 114 EXTRA BONDS Info: READ 114 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 806 EXTRA DIHEDRALS Info: READ 700 EXTRA IMPROPERS Info: Reading pdb file /scratch/xiaogenz/job_7094303/initial_model_MD_rig_autopsf.pdb Info: TIME FOR READING PDB FILE: 0.00597581 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 5492 ATOMS Info: 5655 BONDS Info: 10143 ANGLES Info: 15428 DIHEDRALS Info: 1722 IMPROPERS Info: 345 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 16476 DEGREES OF FREEDOM Info: 2731 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2731 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 38765.7 amu Info: TOTAL CHARGE = -0.999996 e Info: ***************************** Info: Info: Entering startup at 0.107499 s, 64.4141 MB of memory in use Info: Startup phase 0 took 5.4342e-05 s, 64.4141 MB of memory in use Info: ADDED 29994 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00363283 s, 66.1289 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 0.000296277 s, 66.4609 MB of memory in use Info: Startup phase 3 took 1.4968e-05 s, 66.4609 MB of memory in use Info: Startup phase 4 took 1.3174e-05 s, 66.4609 MB of memory in use Info: Startup phase 5 took 1.1051e-05 s, 66.4609 MB of memory in use Info: ORIGINAL ATOMS MINMAX IS 441.077 394.68 258.649 524.577 451.011 315.549 Info: ADJUSTED ATOMS MINMAX IS 456.341 405 266.522 520.125 446.61 309.105 Info: PATCH GRID IS 5 BY 4 BY 4 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.00728874 -0.0424539 0.0934647 Info: LARGEST PATCH (32) HAS 256 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 0.00278212 s, 67.7109 MB of memory in use Info: Startup phase 7 took 2.5157e-05 s, 67.7109 MB of memory in use Info: Startup phase 8 took 2.5749e-05 s, 67.7109 MB of memory in use Info: Startup phase 9 took 1.1872e-05 s, 67.7109 MB of memory in use Info: Startup phase 10 took 1.1081e-05 s, 67.7109 MB of memory in use Info: Startup phase 11 took 1.1511e-05 s, 67.7109 MB of memory in use LDB: Central LB being created... Info: Startup phase 12 took 4.0557e-05 s, 67.7109 MB of memory in use Info: CREATING 1175 COMPUTE OBJECTS Info: Startup phase 13 took 0.00203214 s, 70.8711 MB of memory in use Info: Startup phase 14 took 3.2061e-05 s, 70.8711 MB of memory in use Info: Startup phase 15 took 0.000130846 s, 81.0234 MB of memory in use Info: Finished startup at 0.116625 s, 81.0234 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 1730.7087 4681.6791 3310.5819 176.8185 -36.3983 -1105.4812 0.0000 25619.0871 0.0000 34376.9957 0.0000 34376.9957 34376.9957 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.54029e+06 TO 7540.29 PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 1095.4187 3602.4850 3835.1595 167.9396 -36.6972 -1180.9394 0.0000 25623.3448 0.0000 33106.7110 0.0000 33106.7110 33106.7110 0.0000 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 6717.8170 4275.5082 5656.4919 407.8785 -37.0182 -1190.4900 0.0000 25629.3248 0.0000 41459.5121 0.0000 41459.5121 41459.5121 0.0000 LINE MINIMIZER BRACKET: DX 0.000809304 0.000809304 DU -1270.28 8352.8 DUDX -7.54029e+06 4.38728e+06 1.6249e+07 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 600.6090 3796.5891 3488.3365 142.3969 -36.5845 -1160.9574 0.0000 25621.5757 0.0000 32451.9652 0.0000 32451.9652 32451.9652 0.0000 LINE MINIMIZER BRACKET: DX 0.000511276 0.000298029 DU -1925.03 654.746 DUDX -7.54029e+06 4711.22 4.38728e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3.57887e+06 TO 3578.87 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 462.8476 3666.1729 4149.7029 276.1549 -36.7902 -1172.8533 0.0000 25623.1769 0.0000 32968.4118 0.0000 32968.4118 32968.4118 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000545195 DU 0 516.447 DUDX -3.57887e+06 -3.57887e+06 5.4457e+06 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 474.5246 3710.3104 3305.2096 158.9653 -36.6634 -1168.2024 0.0000 25622.1131 0.0000 32066.2572 0.0000 32066.2572 32066.2572 0.0000 LINE MINIMIZER BRACKET: DX 0.000215546 0.000329649 DU -385.708 902.155 DUDX -3.57887e+06 5460.58 5.4457e+06 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 482.9324 3716.8978 3297.2333 155.1761 -36.6554 -1167.6276 0.0000 25622.0537 0.0000 32070.0103 0.0000 32070.0103 32070.0103 0.0000 LINE MINIMIZER BRACKET: DX 2.15546e-05 0.000329649 DU -3.7531 902.155 DUDX -353731 5460.58 5.4457e+06 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 475.3233 3710.9487 3304.1490 158.5650 -36.6626 -1168.1464 0.0000 25622.1071 0.0000 32066.2841 0.0000 32066.2841 32066.2841 0.0000 LINE MINIMIZER BRACKET: DX 2.15546e-06 0.000329649 DU -0.026901 902.155 DUDX -30450.7 5460.58 5.4457e+06 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 474.6456 3710.4072 3305.0444 158.9041 -36.6633 -1168.1939 0.0000 25622.1122 0.0000 32066.2563 0.0000 32066.2563 32066.2563 0.0000 LINE MINIMIZER BRACKET: DX 1.82744e-06 3.28021e-07 DU -0.027844 0.000942983 DUDX -30450.7 -4.33517 5460.58 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.81078e+06 TO 1810.78 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 418.4776 3195.8093 4852.4141 244.6996 -36.9129 -1225.0848 0.0000 25623.6533 0.0000 33073.0562 0.0000 33073.0562 33073.0562 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000819591 DU 0 1006.8 DUDX -1.81078e+06 -1.81078e+06 4.18045e+06 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: 10 426.8503 3530.3192 3342.5142 150.0634 -36.7372 -1187.9917 0.0000 25622.4913 0.0000 31847.5095 0.0000 31847.5095 31847.5095 0.0000 LINE MINIMIZER BRACKET: DX 0.00024416 0.000575431 DU -218.747 1225.55 DUDX -1.81078e+06 19338.4 4.18045e+06 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 430.4500 3547.3109 3322.2766 149.6328 -36.7298 -1186.1222 0.0000 25622.4504 0.0000 31849.2686 0.0000 31849.2686 31849.2686 0.0000 LINE MINIMIZER BRACKET: DX 2.4416e-05 0.000575431 DU -1.75907 1225.55 DUDX -163458 19338.4 4.18045e+06 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 427.2187 3532.1064 3340.1999 150.0040 -36.7364 -1187.7950 0.0000 25622.4870 0.0000 31847.4846 0.0000 31847.4846 31847.4846 0.0000 LINE MINIMIZER BRACKET: DX 2.18326e-05 2.58342e-06 DU -1.78397 0.0249002 DUDX -163458 6.88041 19338.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.62433e+06 TO 1624.33 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 525.4311 2680.1227 3392.4421 210.7626 -37.5540 -1286.4644 0.0000 25628.8978 0.0000 31113.6379 0.0000 31113.6379 31113.6379 0.0000 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 1753.0846 2875.0245 4073.7838 425.2821 -38.3837 -1315.3614 0.0000 25636.4559 0.0000 33409.8859 0.0000 33409.8859 33409.8859 0.0000 LINE MINIMIZER BRACKET: DX 0.0013833 0.0013833 DU -733.847 2296.25 DUDX -1.62433e+06 564371 2.75651e+06 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 393.4016 2799.4667 3317.9716 180.3919 -37.3421 -1267.9655 0.0000 25627.1358 0.0000 31013.0600 0.0000 31013.0600 31013.0600 0.0000 LINE MINIMIZER BRACKET: DX 0.00102678 0.000356523 DU -834.425 100.578 DUDX -1.62433e+06 -151.329 564371 LINE MINIMIZER REDUCING GRADIENT FROM 2.4724e+06 TO 2472.4 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 451.6506 2418.9550 3868.5213 374.4174 -37.8025 -1323.5596 0.0000 25630.9299 0.0000 31383.1122 0.0000 31383.1122 31383.1122 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000614342 DU 0 370.052 DUDX -2.4724e+06 -2.4724e+06 3.5732e+06 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 369.9391 2579.5391 3240.0060 228.7020 -37.5247 -1295.9376 0.0000 25628.5521 0.0000 30713.2760 0.0000 30713.2760 30713.2760 0.0000 LINE MINIMIZER BRACKET: DX 0.000246995 0.000367347 DU -299.784 669.836 DUDX -2.4724e+06 33632.2 3.5732e+06 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 369.4812 2597.4997 3229.0390 222.0591 -37.5063 -1293.4859 0.0000 25628.4039 0.0000 30715.4907 0.0000 30715.4907 30715.4907 0.0000 LINE MINIMIZER BRACKET: DX 2.46995e-05 0.000367347 DU -2.21469 669.836 DUDX -213151 33632.2 3.5732e+06 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 369.8397 2581.9358 3238.2695 227.7723 -37.5222 -1295.6077 0.0000 25628.5318 0.0000 30713.2193 0.0000 30713.2193 30713.2193 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.521726 LDB: ============== END OF LOAD BALANCING =============== 0.521762 LDB: =============== DONE WITH MIGRATION ================ 0.521813 LINE MINIMIZER BRACKET: DX 2.13308e-05 3.36867e-06 DU -2.2714 0.0567124 DUDX -213151 40.2656 33632.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.25607e+06 TO 1256.07 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: 20 591.8117 2235.7037 3537.8469 339.6761 -37.8860 -1332.5684 0.0000 25632.1002 0.0000 30966.6842 0.0000 30966.6842 30966.6842 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000973974 DU 0 253.465 DUDX -1.25607e+06 -1.25607e+06 1.76302e+06 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 312.5081 2364.6618 3248.1797 259.1264 -37.6722 -1315.9413 0.0000 25629.9083 0.0000 30460.7707 0.0000 30460.7707 30460.7707 0.0000 LINE MINIMIZER BRACKET: DX 0.000403407 0.000570567 DU -252.449 505.914 DUDX -1.25607e+06 3905.04 1.76302e+06 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 308.7535 2381.6934 3239.7912 255.0345 -37.6571 -1314.2314 0.0000 25629.7642 0.0000 30463.1482 0.0000 30463.1482 30463.1482 0.0000 LINE MINIMIZER BRACKET: DX 4.03407e-05 0.000570567 DU -2.37743 505.914 DUDX -121796 3905.04 1.76302e+06 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 312.0377 2366.3180 3247.2674 258.7076 -37.6707 -1315.7736 0.0000 25629.8938 0.0000 30460.7804 0.0000 30460.7804 30460.7804 0.0000 LINE MINIMIZER BRACKET: DX 4.03407e-06 0.000570567 DU -0.00962074 505.914 DUDX -8658.99 3905.04 1.76302e+06 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 312.3598 2365.1748 3247.8948 258.9961 -37.6717 -1315.8893 0.0000 25629.9038 0.0000 30460.7683 0.0000 30460.7683 30460.7683 0.0000 LINE MINIMIZER BRACKET: DX 2.78181e-06 1.25226e-06 DU -0.012029 0.00240829 DUDX -8658.99 5.04879 3905.04 LINE MINIMIZER REDUCING GRADIENT FROM 870407 TO 870.407 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 524.5408 2104.2971 4131.5379 419.8221 -37.9591 -1344.0162 0.0000 25629.5413 0.0000 31427.7639 0.0000 31427.7639 31427.7639 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00128358 DU 0 966.996 DUDX -870407 -870407 2.33224e+06 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 292.5587 2235.8838 3243.8409 277.5855 -37.7471 -1328.2655 0.0000 25629.7047 0.0000 30313.5609 0.0000 30313.5609 30313.5609 0.0000 LINE MINIMIZER BRACKET: DX 0.000344027 0.000939553 DU -147.207 1114.2 DUDX -870407 13009.2 2.33224e+06 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 292.0242 2246.8638 3236.0317 274.9108 -37.7396 -1327.1892 0.0000 25629.7213 0.0000 30314.6232 0.0000 30314.6232 30314.6232 0.0000 LINE MINIMIZER BRACKET: DX 3.44027e-05 0.000939553 DU -1.06225 1114.2 DUDX -74784 13009.2 2.33224e+06 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 292.4442 2237.4839 3242.5692 277.1776 -37.7460 -1328.1082 0.0000 25629.7072 0.0000 30313.5279 0.0000 30313.5279 30313.5279 0.0000 LINE MINIMIZER BRACKET: DX 2.93037e-05 5.09901e-06 DU -1.0953 0.0330573 DUDX -74784 7.63458 13009.2 LINE MINIMIZER REDUCING GRADIENT FROM 760858 TO 760.858 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 592.0574 2135.0448 3477.7550 375.9029 -37.9202 -1354.2688 0.0000 25625.1025 0.0000 30813.6736 0.0000 30813.6736 30813.6736 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00134869 DU 0 500.146 DUDX -760858 -760858 1.50241e+06 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: 30 260.0089 2120.6217 3215.4154 297.1521 -37.8048 -1342.5611 0.0000 25628.0475 0.0000 30140.8797 0.0000 30140.8797 30140.8797 0.0000 LINE MINIMIZER BRACKET: DX 0.000453372 0.000895315 DU -172.648 672.794 DUDX -760858 -192.601 1.50241e+06 LINE MINIMIZER REDUCING GRADIENT FROM 549156 TO 549.156 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 513.7547 2124.3897 4295.7702 481.9495 -37.9257 -1351.6067 0.0000 25618.2980 0.0000 31644.6297 0.0000 31644.6297 31644.6297 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161493 DU 0 1503.75 DUDX -549156 -549156 2.38626e+06 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 251.9859 2072.7309 3185.4016 309.7297 -37.8271 -1348.6817 0.0000 25626.1392 0.0000 30059.4785 0.0000 30059.4785 30059.4785 0.0000 LINE MINIMIZER BRACKET: DX 0.000299549 0.00131538 DU -81.4012 1585.15 DUDX -549156 5527.59 2.38626e+06 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 251.6655 2076.5263 3183.5825 308.0261 -37.8249 -1348.1611 0.0000 25626.3280 0.0000 30060.1425 0.0000 30060.1425 30060.1425 0.0000 LINE MINIMIZER BRACKET: DX 2.99549e-05 0.00131538 DU -0.663991 1585.15 DUDX -49866.4 5527.59 2.38626e+06 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 251.9426 2073.1005 3185.1716 309.5549 -37.8269 -1348.6305 0.0000 25626.1581 0.0000 30059.4702 0.0000 30059.4702 30059.4702 0.0000 LINE MINIMIZER BRACKET: DX 2.69594e-05 2.99549e-06 DU -0.672275 0.00828413 DUDX -49866.4 -10.345 5527.59 LINE MINIMIZER REDUCING GRADIENT FROM 414627 TO 414.627 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 506.2773 1995.7114 3512.6999 411.1897 -37.7879 -1362.3022 0.0000 25610.6577 0.0000 30636.4460 0.0000 30636.4460 30636.4460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183767 DU 0 576.976 DUDX -414627 -414627 1.03805e+06 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 229.4360 1989.0012 3181.0618 325.7994 -37.8176 -1357.6919 0.0000 25621.6345 0.0000 29951.4233 0.0000 29951.4233 29951.4233 0.0000 LINE MINIMIZER BRACKET: DX 0.000522888 0.00131479 DU -108.047 685.023 DUDX -414627 1263.16 1.03805e+06 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 228.2943 1995.1897 3177.9466 323.7205 -37.8186 -1356.9720 0.0000 25622.0828 0.0000 29952.4433 0.0000 29952.4433 29952.4433 0.0000 LINE MINIMIZER BRACKET: DX 5.22888e-05 0.00131479 DU -1.02006 685.023 DUDX -40282.5 1263.16 1.03805e+06 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 229.2879 1989.5978 3180.7151 325.5869 -37.8177 -1357.6218 0.0000 25621.6793 0.0000 29951.4276 0.0000 29951.4276 29951.4276 0.0000 LINE MINIMIZER BRACKET: DX 5.22888e-06 0.00131479 DU -0.00431385 685.023 DUDX -2890.63 1263.16 1.03805e+06 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 229.3904 1989.1811 3180.9561 325.7350 -37.8177 -1357.6708 0.0000 25621.6480 0.0000 29951.4222 0.0000 29951.4222 29951.4222 0.0000 LINE MINIMIZER BRACKET: DX 3.64737e-06 1.58151e-06 DU -0.0053269 0.00101305 DUDX -2890.63 6.8367 1263.16 LINE MINIMIZER REDUCING GRADIENT FROM 424255 TO 424.255 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: 40 370.3433 1939.2004 3622.4092 396.1837 -37.7172 -1360.2450 0.0000 25606.5157 0.0000 30536.6901 0.0000 30536.6901 30536.6901 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129138 DU 0 585.268 DUDX -424255 -424255 1.31801e+06 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 223.1639 1945.8578 3167.2200 330.8403 -37.7943 -1361.4960 0.0000 25617.9212 0.0000 29885.7130 0.0000 29885.7130 29885.7130 0.0000 LINE MINIMIZER BRACKET: DX 0.00031219 0.000979186 DU -65.7093 650.977 DUDX -424255 3166.17 1.31801e+06 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 222.6285 1949.2952 3165.0811 329.9853 -37.7966 -1361.2052 0.0000 25618.2920 0.0000 29886.2803 0.0000 29886.2803 29886.2803 0.0000 LINE MINIMIZER BRACKET: DX 3.1219e-05 0.000979186 DU -0.567297 650.977 DUDX -39509.7 3166.17 1.31801e+06 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 223.0988 1946.1926 3166.9711 330.7513 -37.7945 -1361.4678 0.0000 25617.9582 0.0000 29885.7097 0.0000 29885.7097 29885.7097 0.0000 LINE MINIMIZER BRACKET: DX 2.80971e-05 3.1219e-06 DU -0.570547 0.00324989 DUDX -39509.7 -1100.21 3166.17 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 223.1153 1946.1064 3167.0343 330.7741 -37.7944 -1361.4751 0.0000 25617.9487 0.0000 29885.7093 0.0000 29885.7093 29885.7093 0.0000 LINE MINIMIZER BRACKET: DX 8.02059e-07 2.31984e-06 DU -0.000430454 0.00368034 DUDX -1100.21 -4.09402 3166.17 LINE MINIMIZER REDUCING GRADIENT FROM 286036 TO 286.036 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 559.0838 2002.0289 3698.0198 441.7366 -37.5537 -1355.5234 0.0000 25595.4571 0.0000 30903.2491 0.0000 30903.2491 30903.2491 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00216967 DU 0 1017.54 DUDX -286036 -286036 1.21498e+06 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 210.4100 1909.5607 3156.4262 339.4494 -37.7502 -1364.3806 0.0000 25613.5902 0.0000 29827.3056 0.0000 29827.3056 29827.3056 0.0000 LINE MINIMIZER BRACKET: DX 0.000410986 0.00175869 DU -58.4037 1075.94 DUDX -286036 1818.48 1.21498e+06 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 210.0697 1912.2265 3155.1080 338.3232 -37.7547 -1364.1747 0.0000 25614.0240 0.0000 29827.8221 0.0000 29827.8221 29827.8221 0.0000 LINE MINIMIZER BRACKET: DX 4.10986e-05 0.00175869 DU -0.516491 1075.94 DUDX -26954 1818.48 1.21498e+06 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 210.3598 1909.8174 3156.2706 339.3342 -37.7507 -1364.3609 0.0000 25613.6336 0.0000 29827.3041 0.0000 29827.3041 29827.3041 0.0000 LINE MINIMIZER BRACKET: DX 3.69888e-05 4.10986e-06 DU -0.518015 0.00152346 DUDX -26954 -1058.37 1818.48 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 210.3780 1909.7221 3156.3276 339.3768 -37.7505 -1364.3682 0.0000 25613.6175 0.0000 29827.3032 0.0000 29827.3032 29827.3032 0.0000 LINE MINIMIZER BRACKET: DX 1.5219e-06 2.58796e-06 DU -0.000837931 0.00236139 DUDX -1058.37 6.95073 1818.48 LINE MINIMIZER REDUCING GRADIENT FROM 253504 TO 253.504 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: 50 454.0294 1967.9903 3758.9458 404.3913 -37.3926 -1345.4740 0.0000 25590.6304 0.0000 30793.1206 0.0000 30793.1206 30793.1206 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00207458 DU 0 965.817 DUDX -253504 -253504 1.17829e+06 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 203.4863 1886.6541 3144.2076 339.6530 -37.6889 -1364.6123 0.0000 25609.4804 0.0000 29781.1801 0.0000 29781.1801 29781.1801 0.0000 LINE MINIMIZER BRACKET: DX 0.000365699 0.00170888 DU -46.1231 1011.94 DUDX -253504 1235.38 1.17829e+06 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 203.2125 1888.3194 3143.1170 339.4103 -37.6951 -1364.6562 0.0000 25609.8925 0.0000 29781.6005 0.0000 29781.6005 29781.6005 0.0000 LINE MINIMIZER BRACKET: DX 3.65699e-05 0.00170888 DU -0.420394 1011.94 DUDX -24226.5 1235.38 1.17829e+06 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 203.4493 1886.8143 3144.0755 339.6265 -37.6895 -1364.6174 0.0000 25609.5217 0.0000 29781.1804 0.0000 29781.1804 29781.1804 0.0000 LINE MINIMIZER BRACKET: DX 3.65699e-06 0.00170888 DU -0.000213736 1011.94 DUDX -1310.54 1235.38 1.17829e+06 LINE MINIMIZER REDUCING GRADIENT FROM 217232 TO 217.232 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 366.8973 1925.6196 3465.8396 354.6791 -37.3716 -1349.0752 0.0000 25586.6562 0.0000 30313.2451 0.0000 30313.2451 30313.2451 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206918 DU 0 532.065 DUDX -217232 -217232 728704 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 193.9468 1861.2406 3138.5223 334.1964 -37.6185 -1364.6048 0.0000 25604.1990 0.0000 29729.8818 0.0000 29729.8818 29729.8818 0.0000 LINE MINIMIZER BRACKET: DX 0.000473777 0.0015954 DU -51.2985 583.363 DUDX -217232 645.314 728704 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 193.6403 1862.8772 3136.9454 334.5012 -37.6257 -1364.7002 0.0000 25604.7290 0.0000 29730.3671 0.0000 29730.3671 29730.3671 0.0000 LINE MINIMIZER BRACKET: DX 4.73777e-05 0.0015954 DU -0.485304 583.363 DUDX -21129.4 645.314 728704 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 193.9036 1861.3951 3138.3433 334.2245 -37.6193 -1364.6152 0.0000 25604.2519 0.0000 29729.8839 0.0000 29729.8839 29729.8839 0.0000 LINE MINIMIZER BRACKET: DX 4.73777e-06 0.0015954 DU -0.0020495 583.363 DUDX -1531.92 645.314 728704 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 193.9335 1861.2866 3138.4683 334.2048 -37.6187 -1364.6079 0.0000 25604.2148 0.0000 29729.8814 0.0000 29729.8814 29729.8814 0.0000 LINE MINIMIZER BRACKET: DX 3.31957e-06 1.41819e-06 DU -0.00253264 0.000483142 DUDX -1531.92 -6.4085 645.314 LINE MINIMIZER REDUCING GRADIENT FROM 231045 TO 231.045 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 330.0662 1903.0573 3474.6834 350.0858 -37.2417 -1350.5246 0.0000 25583.2690 0.0000 30253.3953 0.0000 30253.3953 30253.3953 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00166742 DU 0 523.514 DUDX -231045 -231045 856368 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: 60 189.0069 1845.3702 3128.0946 329.1131 -37.5403 -1364.6105 0.0000 25599.7017 0.0000 29689.1357 0.0000 29689.1357 29689.1357 0.0000 LINE MINIMIZER BRACKET: DX 0.000353431 0.00131399 DU -40.7457 564.26 DUDX -231045 471.985 856368 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 188.6818 1846.3619 3127.1469 329.4165 -37.5482 -1364.6820 0.0000 25600.1513 0.0000 29689.5281 0.0000 29689.5281 29689.5281 0.0000 LINE MINIMIZER BRACKET: DX 3.53431e-05 0.00131399 DU -0.392406 564.26 DUDX -22676.9 471.985 856368 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 188.9662 1845.4634 3127.9799 329.1414 -37.5411 -1364.6184 0.0000 25599.7467 0.0000 29689.1382 0.0000 29689.1382 29689.1382 0.0000 LINE MINIMIZER BRACKET: DX 3.53431e-06 0.00131399 DU -0.00247796 564.26 DUDX -1842.81 471.985 856368 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 188.9986 1845.3889 3128.0712 329.1187 -37.5405 -1364.6121 0.0000 25599.7107 0.0000 29689.1355 0.0000 29689.1355 29689.1355 0.0000 LINE MINIMIZER BRACKET: DX 2.82331e-06 7.10996e-07 DU -0.0026984 0.000220435 DUDX -1842.81 6.31994 471.985 LINE MINIMIZER REDUCING GRADIENT FROM 181188 TO 181.188 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 318.9736 1882.7711 3355.2668 352.9492 -37.2782 -1344.3200 0.0000 25580.5056 0.0000 30108.8681 0.0000 30108.8681 30108.8681 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182697 DU 0 419.733 DUDX -181188 -181188 638973 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 184.9738 1831.0551 3113.8291 327.5586 -37.4837 -1362.6334 0.0000 25595.4080 0.0000 29652.7075 0.0000 29652.7075 29652.7075 0.0000 LINE MINIMIZER BRACKET: DX 0.000402776 0.0014242 DU -36.428 456.161 DUDX -181188 304.609 638973 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 184.5453 1831.9136 3113.6095 327.5397 -37.4894 -1362.8944 0.0000 25595.8365 0.0000 29653.0606 0.0000 29653.0606 29653.0606 0.0000 LINE MINIMIZER BRACKET: DX 4.02776e-05 0.0014242 DU -0.353134 456.161 DUDX -17843.8 304.609 638973 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 184.9227 1831.1352 3113.7907 327.5549 -37.4843 -1362.6601 0.0000 25595.4508 0.0000 29652.7099 0.0000 29652.7099 29652.7099 0.0000 LINE MINIMIZER BRACKET: DX 4.02776e-06 0.0014242 DU -0.00235383 456.161 DUDX -1510.2 304.609 638973 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 184.9649 1831.0687 3113.8222 327.5579 -37.4838 -1362.6380 0.0000 25595.4153 0.0000 29652.7074 0.0000 29652.7074 29652.7074 0.0000 LINE MINIMIZER BRACKET: DX 3.33772e-06 6.90032e-07 DU -0.00248034 0.000126511 DUDX -1510.2 -6.30135 304.609 LINE MINIMIZER REDUCING GRADIENT FROM 168302 TO 168.302 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 263.2049 1811.5398 3297.8991 367.2848 -37.2372 -1344.6466 0.0000 25578.1724 0.0000 29936.2173 0.0000 29936.2173 29936.2173 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173675 DU 0 283.51 DUDX -168302 -168302 492887 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: 70 179.5828 1807.0754 3104.4644 331.4966 -37.4220 -1360.4223 0.0000 25590.9753 0.0000 29615.7502 0.0000 29615.7502 29615.7502 0.0000 LINE MINIMIZER BRACKET: DX 0.000440816 0.00129594 DU -36.9571 320.467 DUDX -168302 541.561 492887 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 179.3484 1808.8925 3103.6691 330.9143 -37.4282 -1360.7154 0.0000 25591.4174 0.0000 29616.0980 0.0000 29616.0980 29616.0980 0.0000 LINE MINIMIZER BRACKET: DX 4.40816e-05 0.00129594 DU -0.347756 320.467 DUDX -16318.8 541.561 492887 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 179.5517 1807.2513 3104.3676 331.4365 -37.4226 -1360.4523 0.0000 25591.0195 0.0000 29615.7516 0.0000 29615.7516 29615.7516 0.0000 LINE MINIMIZER BRACKET: DX 4.40816e-06 0.00129594 DU -0.00132241 320.467 DUDX -1144.21 541.561 492887 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 179.5726 1807.1319 3104.4328 331.4772 -37.4222 -1360.4320 0.0000 25590.9896 0.0000 29615.7499 0.0000 29615.7499 29615.7499 0.0000 LINE MINIMIZER BRACKET: DX 2.98978e-06 1.41838e-06 DU -0.00164518 0.000322772 DUDX -1144.21 -0.85185 541.561 LINE MINIMIZER REDUCING GRADIENT FROM 182263 TO 182.263 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 267.0715 1763.5195 3251.1624 361.7130 -37.2743 -1337.3065 0.0000 25575.2628 0.0000 29844.1484 0.0000 29844.1484 29844.1484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00146976 DU 0 228.399 DUDX -182263 -182263 492068 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 175.6392 1777.0660 3099.5015 334.5011 -37.3835 -1356.3706 0.0000 25586.6841 0.0000 29579.6377 0.0000 29579.6377 29579.6377 0.0000 LINE MINIMIZER BRACKET: DX 0.000396673 0.00107308 DU -36.1122 264.511 DUDX -182263 200.169 492068 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 175.1154 1779.4642 3098.5081 334.0276 -37.3874 -1356.8488 0.0000 25587.1126 0.0000 29579.9917 0.0000 29579.9917 29579.9917 0.0000 LINE MINIMIZER BRACKET: DX 3.96673e-05 0.00107308 DU -0.353951 264.511 DUDX -18047 200.169 492068 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 175.5776 1777.2997 3099.3873 334.4520 -37.3838 -1356.4192 0.0000 25586.7269 0.0000 29579.6405 0.0000 29579.6405 29579.6405 0.0000 LINE MINIMIZER BRACKET: DX 3.96673e-06 0.00107308 DU -0.00278042 264.511 DUDX -1624.5 200.169 492068 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 175.6323 1777.0919 3099.4886 334.4956 -37.3835 -1356.3760 0.0000 25586.6888 0.0000 29579.6377 0.0000 29579.6377 29579.6377 0.0000 LINE MINIMIZER BRACKET: DX 3.52615e-06 4.40579e-07 DU -0.00285917 7.87466e-05 DUDX -1624.5 -2.49445 200.169 LINE MINIMIZER REDUCING GRADIENT FROM 139401 TO 139.401 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 258.9790 1733.1102 3359.3581 384.3858 -37.2443 -1341.6058 0.0000 25572.0569 0.0000 29929.0399 0.0000 29929.0399 29929.0399 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00177317 DU 0 349.402 DUDX -139401 -139401 530504 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: 80 173.5074 1753.9377 3096.4619 339.0822 -37.3556 -1355.0572 0.0000 25583.6068 0.0000 29554.1831 0.0000 29554.1831 29554.1831 0.0000 LINE MINIMIZER BRACKET: DX 0.000367339 0.00140584 DU -25.4546 374.857 DUDX -139401 731.795 530504 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 173.2642 1755.9233 3095.4120 338.4880 -37.3584 -1355.2298 0.0000 25583.9138 0.0000 29554.4131 0.0000 29554.4131 29554.4131 0.0000 LINE MINIMIZER BRACKET: DX 3.67339e-05 0.00140584 DU -0.230049 374.857 DUDX -13258.5 731.795 530504 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 173.4785 1754.1330 3096.3434 339.0214 -37.3559 -1355.0749 0.0000 25583.6375 0.0000 29554.1830 0.0000 29554.1830 29554.1830 0.0000 LINE MINIMIZER BRACKET: DX 3.30605e-05 3.67339e-06 DU -0.23014 9.1162e-05 DUDX -13258.5 -666.98 731.795 LINE MINIMIZER REDUCING GRADIENT FROM 139587 TO 139.587 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 237.7487 1730.0894 3182.4393 372.3734 -37.2524 -1346.7232 0.0000 25569.8388 0.0000 29708.5139 0.0000 29708.5139 29708.5139 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164742 DU 0 154.331 DUDX -139587 -139587 326233 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 170.8188 1731.8494 3084.7051 344.8668 -37.3263 -1354.5273 0.0000 25579.4500 0.0000 29519.8364 0.0000 29519.8364 29519.8364 0.0000 LINE MINIMIZER BRACKET: DX 0.000492907 0.00115451 DU -34.3466 188.677 DUDX -139587 202.982 326233 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 170.2454 1733.4980 3084.4239 344.1229 -37.3293 -1354.6567 0.0000 25579.8665 0.0000 29520.1706 0.0000 29520.1706 29520.1706 0.0000 LINE MINIMIZER BRACKET: DX 4.92907e-05 0.00115451 DU -0.334214 188.677 DUDX -13767.1 202.982 326233 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 170.7530 1732.0085 3084.6625 344.7908 -37.3266 -1354.5410 0.0000 25579.4916 0.0000 29519.8388 0.0000 29519.8388 29519.8388 0.0000 LINE MINIMIZER BRACKET: DX 4.92907e-06 0.00115451 DU -0.00241621 188.677 DUDX -1193.88 202.982 326233 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 170.8090 1731.8726 3084.6987 344.8556 -37.3264 -1354.5294 0.0000 25579.4561 0.0000 29519.8363 0.0000 29519.8363 29519.8363 0.0000 LINE MINIMIZER BRACKET: DX 4.20739e-06 7.21685e-07 DU -0.00250828 9.20707e-05 DUDX -1193.88 -1.53653 202.982 LINE MINIMIZER REDUCING GRADIENT FROM 163283 TO 163.283 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 227.5483 1714.9845 3183.4189 384.8965 -37.4478 -1345.7901 0.0000 25566.4504 0.0000 29694.0606 0.0000 29694.0606 29694.0606 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00133207 DU 0 174.224 DUDX -163283 -163283 425013 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 169.5184 1713.9040 3069.8592 351.7645 -37.3617 -1353.8692 0.0000 25575.7883 0.0000 29489.6035 0.0000 29489.6035 29489.6035 0.0000 LINE MINIMIZER BRACKET: DX 0.00036981 0.000962258 DU -30.2328 204.457 DUDX -163283 -140.447 425013 LINE MINIMIZER REDUCING GRADIENT FROM 130585 TO 130.585 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: 90 232.1786 1674.0899 3210.5240 398.9770 -37.5369 -1346.5380 0.0000 25564.0296 0.0000 29695.7242 0.0000 29695.7242 29695.7242 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00159584 DU 0 206.121 DUDX -130585 -130585 387929 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 165.5465 1690.8108 3066.3293 359.1307 -37.4073 -1353.7186 0.0000 25572.7772 0.0000 29463.4686 0.0000 29463.4686 29463.4686 0.0000 LINE MINIMIZER BRACKET: DX 0.000401147 0.00119469 DU -26.1349 232.256 DUDX -130585 262.482 387929 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 165.3503 1692.7249 3065.4977 358.2580 -37.4028 -1353.7845 0.0000 25573.0767 0.0000 29463.7204 0.0000 29463.7204 29463.7204 0.0000 LINE MINIMIZER BRACKET: DX 4.01147e-05 0.00119469 DU -0.251752 232.256 DUDX -12814.9 262.482 387929 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 165.5209 1690.9983 3066.2343 359.0421 -37.4068 -1353.7257 0.0000 25572.8071 0.0000 29463.4702 0.0000 29463.4702 29463.4702 0.0000 LINE MINIMIZER BRACKET: DX 4.01147e-06 0.00119469 DU -0.00153032 232.256 DUDX -1045.12 262.482 387929 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 165.5412 1690.8490 3066.3097 359.1126 -37.4072 -1353.7200 0.0000 25572.7833 0.0000 29463.4685 0.0000 29463.4685 29463.4685 0.0000 LINE MINIMIZER BRACKET: DX 3.19393e-06 8.17539e-07 DU -0.00160603 7.57102e-05 DUDX -1045.12 -4.00644 262.482 LINE MINIMIZER REDUCING GRADIENT FROM 120339 TO 120.339 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 235.0972 1634.7720 3234.9023 415.4812 -37.5976 -1343.6220 0.0000 25562.0198 0.0000 29701.0528 0.0000 29701.0528 29701.0528 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168538 DU 0 237.584 DUDX -120339 -120339 402629 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 163.0650 1665.6213 3064.0620 367.5414 -37.4527 -1353.0247 0.0000 25570.2503 0.0000 29440.0626 0.0000 29440.0626 29440.0626 0.0000 LINE MINIMIZER BRACKET: DX 0.000388083 0.0012973 DU -23.4059 260.99 DUDX -120339 -215.534 402629 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 164.6981 1658.8296 3068.7842 370.9651 -37.4677 -1352.5761 0.0000 25569.4109 0.0000 29442.6442 0.0000 29442.6442 29442.6442 0.0000 LINE MINIMIZER BRACKET: DX 0.000388083 0.00012973 DU -23.4059 2.58162 DUDX -120339 -215.534 40019.7 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 163.1728 1664.9051 3064.4106 367.8701 -37.4542 -1352.9848 0.0000 25570.1662 0.0000 29440.0859 0.0000 29440.0859 29440.0859 0.0000 LINE MINIMIZER BRACKET: DX 0.000388083 1.2973e-05 DU -23.4059 0.0233012 DUDX -120339 -215.534 3806.54 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 163.0753 1665.5493 3064.0956 367.5742 -37.4528 -1353.0208 0.0000 25570.2419 0.0000 29440.0626 0.0000 29440.0626 29440.0626 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.15595 LDB: ============== END OF LOAD BALANCING =============== 2.15599 LDB: =============== DONE WITH MIGRATION ================ 2.15614 LINE MINIMIZER BRACKET: DX 0.000388083 1.2973e-06 DU -23.4059 1.45227e-05 DUDX -120339 -215.534 186.658 LINE MINIMIZER REDUCING GRADIENT FROM 112089 TO 112.089 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 0.0203618 s/step 0.235669 days/ns 88.707 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 222.8094 1611.2482 3197.3905 447.8899 -37.6448 -1347.8263 0.0000 25559.9698 0.0000 29653.8367 0.0000 29653.8367 29653.8367 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00178253 DU 0 213.774 DUDX -112089 -112089 350427 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 159.6907 1638.4709 3058.9784 382.1991 -37.5009 -1353.5036 0.0000 25567.7007 0.0000 29416.0354 0.0000 29416.0354 29416.0354 0.0000 LINE MINIMIZER BRACKET: DX 0.000430577 0.00135195 DU -24.0272 237.801 DUDX -112089 428.804 350427 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 159.5190 1640.7794 3058.4082 380.6001 -37.4961 -1353.5048 0.0000 25567.9531 0.0000 29416.2588 0.0000 29416.2588 29416.2588 0.0000 LINE MINIMIZER BRACKET: DX 4.30577e-05 0.00135195 DU -0.223446 237.801 DUDX -10806.8 428.804 350427 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 159.6684 1638.6978 3058.9106 382.0379 -37.5004 -1353.5042 0.0000 25567.7260 0.0000 29416.0360 0.0000 29416.0360 29416.0360 0.0000 LINE MINIMIZER BRACKET: DX 4.30577e-06 0.00135195 DU -0.000635501 237.801 DUDX -694.542 428.804 350427 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 159.6823 1638.5552 3058.9529 382.1391 -37.5007 -1353.5038 0.0000 25567.7101 0.0000 29416.0351 0.0000 29416.0351 29416.0351 0.0000 LINE MINIMIZER BRACKET: DX 2.70416e-06 1.60162e-06 DU -0.000930475 0.000294974 DUDX -694.542 10.9591 428.804 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 111496 TO 111.496 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 297.3483 1710.7912 4246.5286 456.2234 -37.5867 -1352.7257 0.0000 25567.2989 0.0000 30887.8780 0.0000 30887.8780 30887.8780 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00252063 DU 0 1471.84 DUDX -111496 -111496 1.2632e+06 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 156.2287 1637.4991 3056.4761 379.4455 -37.5088 -1354.1349 0.0000 25567.6479 0.0000 29405.6537 0.0000 29405.6537 29405.6537 0.0000 LINE MINIMIZER BRACKET: DX 0.000252063 0.00226856 DU -10.3814 1482.22 DUDX -111496 29221.2 1.2632e+06 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 156.6303 1637.5673 3054.7388 379.8173 -37.5071 -1354.0169 0.0000 25567.6604 0.0000 29404.8900 0.0000 29404.8900 29404.8900 0.0000 LINE MINIMIZER BRACKET: DX 0.000199756 5.2307e-05 DU -11.1451 0.763656 DUDX -111496 -22.9624 29221.2 LINE MINIMIZER REDUCING GRADIENT FROM 48355.5 TO 48.3555 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 800.1965 1850.1069 3814.5165 454.2197 -37.5387 -1370.8749 0.0000 25565.4450 0.0000 31076.0711 0.0000 31076.0711 31076.0711 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00589785 DU 0 1671.18 DUDX -48355.5 -48355.5 607486 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 156.5082 1633.6014 3053.8233 379.5643 -37.5097 -1357.1033 0.0000 25567.4058 0.0000 29396.2900 0.0000 29396.2900 29396.2900 0.0000 LINE MINIMIZER BRACKET: DX 0.000589785 0.00530806 DU -8.60002 1679.78 DUDX -48355.5 19157.4 607486 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: 110 155.0844 1634.1592 3052.2716 379.4600 -37.5090 -1356.2588 0.0000 25567.4772 0.0000 29394.6846 0.0000 29394.6846 29394.6846 0.0000 LINE MINIMIZER BRACKET: DX 0.000422342 0.000167443 DU -10.2054 1.60535 DUDX -48355.5 12.5636 19157.4 LINE MINIMIZER REDUCING GRADIENT FROM 49753 TO 49.753 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 540.5840 1854.0279 3871.8036 433.3794 -37.5916 -1365.5004 0.0000 25565.1411 0.0000 30861.8441 0.0000 30861.8441 30861.8441 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00560019 DU 0 1467.16 DUDX -49753 -49753 571050 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 156.8408 1628.1897 3052.4959 376.1687 -37.5167 -1359.0621 0.0000 25567.2026 0.0000 29384.3189 0.0000 29384.3189 29384.3189 0.0000 LINE MINIMIZER BRACKET: DX 0.000560019 0.00504017 DU -10.3658 1477.53 DUDX -49753 12760 571050 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 155.8161 1628.9034 3050.9684 376.6838 -37.5151 -1358.5243 0.0000 25567.2579 0.0000 29383.5903 0.0000 29383.5903 29383.5903 0.0000 LINE MINIMIZER BRACKET: DX 0.000445757 0.000114262 DU -11.0944 0.728586 DUDX -49753 -6.74232 12760 LINE MINIMIZER REDUCING GRADIENT FROM 52135.7 TO 52.1357 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 426.4084 1777.5989 3639.5920 451.2579 -37.6903 -1373.8994 0.0000 25564.9945 0.0000 30448.2620 0.0000 30448.2620 30448.2620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00463186 DU 0 1064.67 DUDX -52135.7 -52135.7 506881 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 154.1017 1620.5581 3052.6506 377.7624 -37.5324 -1361.8433 0.0000 25566.9917 0.0000 29372.6888 0.0000 29372.6888 29372.6888 0.0000 LINE MINIMIZER BRACKET: DX 0.000463186 0.00416868 DU -10.9015 1075.57 DUDX -52135.7 5041.82 506881 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 153.9858 1621.1609 3051.8922 377.5906 -37.5307 -1361.5293 0.0000 25567.0179 0.0000 29372.5875 0.0000 29372.5875 29372.5875 0.0000 LINE MINIMIZER BRACKET: DX 0.000416868 4.63186e-05 DU -11.0028 0.101299 DUDX -52135.7 -668.743 5041.82 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 153.9961 1621.0877 3051.9742 377.6100 -37.5309 -1361.5663 0.0000 25567.0149 0.0000 29372.5858 0.0000 29372.5858 29372.5858 0.0000 LINE MINIMIZER BRACKET: DX 5.42332e-06 4.08953e-05 DU -0.00170661 0.103006 DUDX -668.743 0.0173656 5041.82 LINE MINIMIZER REDUCING GRADIENT FROM 50190.5 TO 50.1905 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 368.2388 1733.3446 3514.5952 425.5688 -37.8835 -1367.5745 0.0000 25564.7887 0.0000 30201.0781 0.0000 30201.0781 30201.0781 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0040778 DU 0 828.492 DUDX -50190.5 -50190.5 454099 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 152.4067 1615.7593 3051.4497 377.3760 -37.5663 -1363.6906 0.0000 25566.7594 0.0000 29362.4941 0.0000 29362.4941 29362.4941 0.0000 LDB: ============= START OF LOAD BALANCING ============== 2.55783 LDB: ============== END OF LOAD BALANCING =============== 2.55784 LDB: =============== DONE WITH MIGRATION ================ 2.55789 LINE MINIMIZER BRACKET: DX 0.00040778 0.00367002 DU -10.0917 838.584 DUDX -50190.5 703.458 454099 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: 120 152.3359 1616.1267 3051.0293 377.3489 -37.5627 -1363.4935 0.0000 25566.7846 0.0000 29362.5692 0.0000 29362.5692 29362.5692 0.0000 LINE MINIMIZER BRACKET: DX 4.0778e-05 0.00367002 DU -0.0750533 838.584 DUDX -4387.8 703.458 454099 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 152.3939 1615.8079 3051.3853 377.3716 -37.5658 -1363.6635 0.0000 25566.7628 0.0000 29362.4921 0.0000 29362.4921 29362.4921 0.0000 LINE MINIMIZER BRACKET: DX 3.51401e-05 5.63792e-06 DU -0.0770828 0.00202942 DUDX -4387.8 -0.464163 703.458 LINE MINIMIZER REDUCING GRADIENT FROM 44678.5 TO 44.6785 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 316.6255 1705.3655 3462.8007 433.0550 -37.7094 -1379.8245 0.0000 25563.5178 0.0000 30063.8306 0.0000 30063.8306 30063.8306 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00405183 DU 0 701.338 DUDX -44678.5 -44678.5 386512 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 151.5267 1611.2545 3049.7568 378.6772 -37.5805 -1366.6802 0.0000 25566.3976 0.0000 29353.3521 0.0000 29353.3521 29353.3521 0.0000 LINE MINIMIZER BRACKET: DX 0.000415644 0.00363619 DU -9.13999 710.478 DUDX -44678.5 686.529 386512 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 151.4316 1611.5688 3049.4540 378.5011 -37.5790 -1366.3926 0.0000 25566.4338 0.0000 29353.4177 0.0000 29353.4177 29353.4177 0.0000 LINE MINIMIZER BRACKET: DX 4.15644e-05 0.00363619 DU -0.065627 710.478 DUDX -3845.23 686.529 386512 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 151.5097 1611.3001 3049.7042 378.6499 -37.5803 -1366.6368 0.0000 25566.4031 0.0000 29353.3499 0.0000 29353.3499 29353.3499 0.0000 LINE MINIMIZER BRACKET: DX 3.52665e-05 6.29791e-06 DU -0.0678263 0.00219929 DUDX -3845.23 0.00403297 686.529 LINE MINIMIZER REDUCING GRADIENT FROM 50061 TO 50.061 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 292.1111 1676.6735 3253.7592 404.1915 -37.7158 -1385.1832 0.0000 25562.8532 0.0000 29766.6895 0.0000 29766.6895 29766.6895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0032271 DU 0 413.34 DUDX -50061 -50061 305592 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 152.1187 1606.9038 3046.5011 378.9461 -37.5998 -1370.7351 0.0000 25565.8696 0.0000 29342.0043 0.0000 29342.0043 29342.0043 0.0000 LINE MINIMIZER BRACKET: DX 0.000453429 0.00277367 DU -11.3456 424.685 DUDX -50061 33.2238 305592 LINE MINIMIZER REDUCING GRADIENT FROM 52116.6 TO 52.1166 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 249.8077 1655.6954 3283.1806 406.4131 -37.6909 -1385.5163 0.0000 25561.9773 0.0000 29733.8668 0.0000 29733.8668 29733.8668 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028115 DU 0 391.862 DUDX -52116.6 -52116.6 329206 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 152.5460 1602.9492 3043.7108 379.2188 -37.6129 -1374.0296 0.0000 25565.3069 0.0000 29332.0892 0.0000 29332.0892 29332.0892 0.0000 LINE MINIMIZER BRACKET: DX 0.000382585 0.00242892 DU -9.91511 401.778 DUDX -52116.6 282.858 329206 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: 130 152.3211 1603.1945 3043.4881 379.1422 -37.6116 -1373.7184 0.0000 25565.3626 0.0000 29332.1785 0.0000 29332.1785 29332.1785 0.0000 LINE MINIMIZER BRACKET: DX 3.82585e-05 0.00242892 DU -0.0893391 401.778 DUDX -4956.24 282.858 329206 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 152.5217 1602.9723 3043.6835 379.2107 -37.6128 -1373.9987 0.0000 25565.3124 0.0000 29332.0890 0.0000 29332.0890 29332.0890 0.0000 LINE MINIMIZER BRACKET: DX 3.44326e-05 3.82585e-06 DU -0.0895084 0.000169252 DUDX -4956.24 -241 282.858 LINE MINIMIZER REDUCING GRADIENT FROM 48071 TO 48.071 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 241.9680 1629.8552 3197.2312 408.9540 -37.6794 -1387.0854 0.0000 25560.8205 0.0000 29614.0640 0.0000 29614.0640 29614.0640 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028032 DU 0 281.975 DUDX -48071 -48071 248871 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 152.1511 1597.4028 3040.9935 381.1165 -37.6242 -1377.3849 0.0000 25564.5538 0.0000 29321.2086 0.0000 29321.2086 29321.2086 0.0000 LINE MINIMIZER BRACKET: DX 0.00045322 0.00234998 DU -10.8805 292.855 DUDX -48071 56.0729 248871 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 151.9312 1597.7877 3040.7830 380.8755 -37.6230 -1377.0684 0.0000 25564.6291 0.0000 29321.3151 0.0000 29321.3151 29321.3151 0.0000 LINE MINIMIZER BRACKET: DX 4.5322e-05 0.00234998 DU -0.106507 292.855 DUDX -4756.21 56.0729 248871 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 152.1266 1597.4395 3040.9676 381.0919 -37.6241 -1377.3535 0.0000 25564.5612 0.0000 29321.2093 0.0000 29321.2093 29321.2093 0.0000 LINE MINIMIZER BRACKET: DX 4.5322e-06 0.00234998 DU -0.000769287 292.855 DUDX -425.147 56.0729 248871 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 152.1480 1597.4073 3040.9902 381.1135 -37.6242 -1377.3810 0.0000 25564.5547 0.0000 29321.2086 0.0000 29321.2086 29321.2086 0.0000 LINE MINIMIZER BRACKET: DX 5.62712e-07 0.00234998 DU -2.27818e-05 292.855 DUDX -3.67501 56.0729 248871 LINE MINIMIZER REDUCING GRADIENT FROM 51804.1 TO 51.8041 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 220.3726 1616.7612 3170.7847 403.5165 -37.6836 -1384.2806 0.0000 25559.3687 0.0000 29548.8395 0.0000 29548.8395 29548.8395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024239 DU 0 227.631 DUDX -51804.1 -51804.1 239432 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 151.9270 1592.4091 3037.3804 382.1339 -37.6356 -1379.7671 0.0000 25563.6006 0.0000 29310.0484 0.0000 29310.0484 29310.0484 0.0000 LINE MINIMIZER BRACKET: DX 0.000430868 0.00199303 DU -11.1602 238.791 DUDX -51804.1 8.72983 239432 LINE MINIMIZER REDUCING GRADIENT FROM 53816.3 TO 53.8163 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 220.5192 1602.7762 3142.6257 408.8175 -37.6381 -1386.8829 0.0000 25557.7481 0.0000 29507.9657 0.0000 29507.9657 29507.9657 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00221707 DU 0 197.917 DUDX -53816.3 -53816.3 232182 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: 140 152.0565 1586.0482 3033.4669 384.6347 -37.6369 -1382.2015 0.0000 25562.4686 0.0000 29298.8365 0.0000 29298.8365 29298.8365 0.0000 LINE MINIMIZER BRACKET: DX 0.000416932 0.00180014 DU -11.2119 209.129 DUDX -53816.3 32.6184 232182 LINE MINIMIZER REDUCING GRADIENT FROM 48191.2 TO 48.1912 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 215.9315 1593.5078 3137.4331 403.3648 -37.6152 -1385.7284 0.0000 25555.6501 0.0000 29482.5437 0.0000 29482.5437 29482.5437 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00237003 DU 0 183.707 DUDX -48191.2 -48191.2 203191 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 152.2069 1580.0868 3030.1351 385.8424 -37.6338 -1383.8806 0.0000 25561.1301 0.0000 29287.8870 0.0000 29287.8870 29287.8870 0.0000 LINE MINIMIZER BRACKET: DX 0.000454301 0.00191573 DU -10.9495 194.657 DUDX -48191.2 -8.8747 203191 LINE MINIMIZER REDUCING GRADIENT FROM 52766.7 TO 52.7667 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 207.5069 1583.3858 3106.8963 406.4318 -37.5918 -1385.4278 0.0000 25553.0601 0.0000 29434.2612 0.0000 29434.2612 29434.2612 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00210006 DU 0 146.374 DUDX -52766.7 -52766.7 192172 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 152.5296 1572.9208 3025.8705 388.1118 -37.6257 -1385.2193 0.0000 25559.3589 0.0000 29275.9466 0.0000 29275.9466 29275.9466 0.0000 LINE MINIMIZER BRACKET: DX 0.000452423 0.00164764 DU -11.9404 158.315 DUDX -52766.7 -13.367 192172 LINE MINIMIZER REDUCING GRADIENT FROM 51967.9 TO 51.9679 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 196.6816 1585.5901 3101.7664 396.7950 -37.5893 -1382.5145 0.0000 25550.0282 0.0000 29410.7574 0.0000 29410.7574 29410.7574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00208724 DU 0 134.811 DUDX -51967.9 -51967.9 181417 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 151.6450 1568.8477 3021.5280 387.8264 -37.6190 -1385.6418 0.0000 25557.2452 0.0000 29263.8315 0.0000 29263.8315 29263.8315 0.0000 LINE MINIMIZER BRACKET: DX 0.000465312 0.00162193 DU -12.115 146.926 DUDX -51967.9 -88.6738 181417 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 152.7802 1568.3579 3022.8762 388.0264 -37.6165 -1385.6519 0.0000 25556.5130 0.0000 29265.2853 0.0000 29265.2853 29265.2853 0.0000 LINE MINIMIZER BRACKET: DX 0.000465312 0.000162193 DU -12.115 1.45374 DUDX -51967.9 -88.6738 18016.8 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 151.7249 1568.7771 3021.5962 387.8394 -37.6188 -1385.6460 0.0000 25557.1719 0.0000 29263.8448 0.0000 29263.8448 29263.8448 0.0000 LINE MINIMIZER BRACKET: DX 0.000465312 1.62193e-05 DU -12.115 0.0132386 DUDX -51967.9 -88.6738 1721.36 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 151.6527 1568.8404 3021.5342 387.8276 -37.6190 -1385.6422 0.0000 25557.2379 0.0000 29263.8316 0.0000 29263.8316 29263.8316 0.0000 LINE MINIMIZER BRACKET: DX 0.000465312 1.62193e-06 DU -12.115 6.43263e-06 DUDX -51967.9 -88.6738 92.3243 LINE MINIMIZER REDUCING GRADIENT FROM 58891.3 TO 58.8913 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: 150 198.0131 1571.1156 3090.9910 399.1133 -37.5281 -1385.6427 0.0000 25546.2328 0.0000 29382.2949 0.0000 29382.2949 29382.2949 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183069 DU 0 118.463 DUDX -58891.3 -58891.3 188270 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 151.6785 1562.2646 3018.3985 388.3834 -37.5985 -1386.7152 0.0000 25554.5796 0.0000 29250.9908 0.0000 29250.9908 29250.9908 0.0000 LINE MINIMIZER BRACKET: DX 0.000436128 0.00139456 DU -12.8407 131.304 DUDX -58891.3 6.74805 188270 LINE MINIMIZER REDUCING GRADIENT FROM 54427.3 TO 54.4273 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 183.0170 1570.7673 3101.1416 393.6387 -37.5263 -1379.5084 0.0000 25542.3857 0.0000 29373.9156 0.0000 29373.9156 29373.9156 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197323 DU 0 122.925 DUDX -54427.3 -54427.3 179068 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 150.0724 1557.5468 3015.7044 387.1013 -37.5829 -1386.0733 0.0000 25551.6987 0.0000 29238.4673 0.0000 29238.4673 29238.4673 0.0000 LINE MINIMIZER BRACKET: DX 0.000460052 0.00151318 DU -12.5235 135.448 DUDX -54427.3 -14.3733 179068 LINE MINIMIZER REDUCING GRADIENT FROM 63440 TO 63.44 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 186.0915 1556.5687 3060.8931 402.2611 -37.4246 -1380.2870 0.0000 25538.3980 0.0000 29326.5008 0.0000 29326.5008 29326.5008 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164933 DU 0 88.0334 DUDX -63440 -63440 170082 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 149.0716 1550.2546 3010.6816 389.3398 -37.5411 -1385.5775 0.0000 25548.0447 0.0000 29224.2738 0.0000 29224.2738 29224.2738 0.0000 LINE MINIMIZER BRACKET: DX 0.000447859 0.00120147 DU -14.1935 102.227 DUDX -63440 44.6842 170082 LINE MINIMIZER REDUCING GRADIENT FROM 61368 TO 61.368 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 178.4845 1569.1989 3086.0194 382.6385 -37.3998 -1373.2271 0.0000 25533.9566 0.0000 29339.6711 0.0000 29339.6711 29339.6711 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016815 DU 0 115.397 DUDX -61368 -61368 198766 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 147.6210 1549.1210 3006.2103 385.5871 -37.5090 -1383.6357 0.0000 25544.6776 0.0000 29212.0723 0.0000 29212.0723 29212.0723 0.0000 LINE MINIMIZER BRACKET: DX 0.000396899 0.0012846 DU -12.2015 127.599 DUDX -61368 -83.9752 198766 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 148.2600 1549.4959 3007.7064 384.6602 -37.4985 -1382.8799 0.0000 25543.5934 0.0000 29213.3375 0.0000 29213.3375 29213.3375 0.0000 LINE MINIMIZER BRACKET: DX 0.000396899 0.00012846 DU -12.2015 1.26517 DUDX -61368 -83.9752 19782.6 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 147.6605 1549.1421 3006.2951 385.4880 -37.5080 -1383.5629 0.0000 25544.5691 0.0000 29212.0840 0.0000 29212.0840 29212.0840 0.0000 LINE MINIMIZER BRACKET: DX 0.000396899 1.2846e-05 DU -12.2015 0.0116899 DUDX -61368 -83.9752 1902.17 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: 160 147.6247 1549.1229 3006.2182 385.5771 -37.5089 -1383.6284 0.0000 25544.6668 0.0000 29212.0724 0.0000 29212.0724 29212.0724 0.0000 LINE MINIMIZER BRACKET: DX 0.000396899 1.2846e-06 DU -12.2015 4.89828e-05 DUDX -61368 -83.9752 114.634 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 63237.8 TO 63.2378 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 184.6045 1541.2432 3379.3759 430.0741 -37.5212 -1382.7551 0.0000 25543.6946 0.0000 29658.7161 0.0000 29658.7161 29658.7161 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00195918 DU 0 446.644 DUDX -63237.8 -63237.8 508342 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 145.5500 1545.1872 3004.6657 386.9015 -37.5101 -1383.7900 0.0000 25544.5540 0.0000 29205.5584 0.0000 29205.5584 29205.5584 0.0000 LINE MINIMIZER BRACKET: DX 0.000212722 0.00174646 DU -6.51401 453.158 DUDX -63237.8 1928.96 508342 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 145.6911 1545.5474 3004.3388 386.7304 -37.5099 -1383.7767 0.0000 25544.5651 0.0000 29205.5863 0.0000 29205.5863 29205.5863 0.0000 LINE MINIMIZER BRACKET: DX 2.12722e-05 0.00174646 DU -0.0279738 453.158 DUDX -4565.22 1928.96 508342 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 145.5904 1545.2935 3004.5574 386.8498 -37.5100 -1383.7861 0.0000 25544.5573 0.0000 29205.5523 0.0000 29205.5523 29205.5523 0.0000 LINE MINIMIZER BRACKET: DX 1.49477e-05 6.32448e-06 DU -0.0340608 0.00608695 DUDX -4565.22 -1.1368 1928.96 LINE MINIMIZER REDUCING GRADIENT FROM 33193.4 TO 33.1934 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 377.0915 1600.7804 3264.4914 410.0894 -37.5750 -1372.0680 0.0000 25541.5707 0.0000 29784.3805 0.0000 29784.3805 29784.3805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00441242 DU 0 578.828 DUDX -33193.4 -33193.4 293737 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 143.9565 1540.4484 3003.7518 386.4288 -37.5165 -1383.1306 0.0000 25544.2415 0.0000 29198.1798 0.0000 29198.1798 29198.1798 0.0000 LINE MINIMIZER BRACKET: DX 0.000445516 0.00396691 DU -7.37246 586.201 DUDX -33193.4 126.945 293737 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 143.8672 1540.8272 3003.5556 386.4430 -37.5158 -1383.2015 0.0000 25544.2729 0.0000 29198.2485 0.0000 29198.2485 29198.2485 0.0000 LINE MINIMIZER BRACKET: DX 4.45516e-05 0.00396691 DU -0.0687181 586.201 DUDX -3211.07 126.945 293737 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 143.9451 1540.4852 3003.7294 386.4300 -37.5164 -1383.1378 0.0000 25544.2446 0.0000 29198.1800 0.0000 29198.1800 29198.1800 0.0000 LINE MINIMIZER BRACKET: DX 4.45516e-06 0.00396691 DU -0.000176993 586.201 DUDX -206.884 126.945 293737 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 143.9521 1540.4624 3003.7432 386.4292 -37.5165 -1383.1334 0.0000 25544.2426 0.0000 29198.1797 0.0000 29198.1797 29198.1797 0.0000 LINE MINIMIZER BRACKET: DX 2.75854e-06 1.69662e-06 DU -0.000322269 0.000145276 DUDX -206.884 -0.185183 126.945 LINE MINIMIZER REDUCING GRADIENT FROM 34510.3 TO 34.5103 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: 170 300.2212 1593.2623 3331.0482 443.2678 -37.4158 -1372.9458 0.0000 25539.0599 0.0000 29796.4979 0.0000 29796.4979 29796.4979 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00408816 DU 0 598.318 DUDX -34510.3 -34510.3 323020 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 144.5610 1534.5136 3001.0085 388.1610 -37.5061 -1382.8254 0.0000 25543.7063 0.0000 29191.6190 0.0000 29191.6190 29191.6190 0.0000 LINE MINIMIZER BRACKET: DX 0.000408816 0.00367934 DU -6.56072 604.879 DUDX -34510.3 2387.26 323020 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 144.3503 1534.9964 3000.9126 387.9480 -37.5071 -1382.8633 0.0000 25543.7596 0.0000 29191.5965 0.0000 29191.5965 29191.5965 0.0000 LINE MINIMIZER BRACKET: DX 0.000367934 4.08816e-05 DU -6.58319 0.0224778 DUDX -34510.3 -1293.83 2387.26 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 144.4204 1534.8242 3000.9369 388.0217 -37.5068 -1382.8502 0.0000 25543.7410 0.0000 29191.5873 0.0000 29191.5873 29191.5873 0.0000 LINE MINIMIZER BRACKET: DX 1.43448e-05 2.65368e-05 DU -0.00918798 0.0316657 DUDX -1293.83 -1.90522 2387.26 LINE MINIMIZER REDUCING GRADIENT FROM 29714 TO 29.714 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 362.6641 1600.3613 3436.8186 454.4810 -37.4425 -1366.1286 0.0000 25536.1081 0.0000 29986.8620 0.0000 29986.8620 29986.8620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00512959 DU 0 795.275 DUDX -29714 -29714 337333 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 144.6595 1525.6586 3002.5201 389.9008 -37.5002 -1382.2851 0.0000 25542.9493 0.0000 29185.9030 0.0000 29185.9030 29185.9030 0.0000 LINE MINIMIZER BRACKET: DX 0.000512959 0.00461663 DU -5.68431 800.959 DUDX -29714 7549.28 337333 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 144.2240 1527.2335 3001.4314 389.4335 -37.5016 -1382.4194 0.0000 25543.1091 0.0000 29185.5106 0.0000 29185.5106 29185.5106 0.0000 LINE MINIMIZER BRACKET: DX 0.000409032 0.000103927 DU -6.07672 0.392407 DUDX -29714 1.70432 7549.28 LINE MINIMIZER REDUCING GRADIENT FROM 28281.6 TO 28.2816 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 461.3899 1678.3944 3652.6945 484.1633 -37.4449 -1354.3860 0.0000 25530.1291 0.0000 30414.9403 0.0000 30414.9403 30414.9403 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00672696 DU 0 1229.43 DUDX -28281.6 -28281.6 390061 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 144.3035 1518.8492 3003.1276 392.0924 -37.4960 -1381.7557 0.0000 25541.7609 0.0000 29180.8819 0.0000 29180.8819 29180.8819 0.0000 LINE MINIMIZER BRACKET: DX 0.000672696 0.00605427 DU -4.62862 1234.06 DUDX -28281.6 14498.7 390061 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 143.4912 1521.1076 3000.9234 391.0194 -37.4979 -1382.0335 0.0000 25542.2168 0.0000 29179.2272 0.0000 29179.2272 29179.2272 0.0000 LINE MINIMIZER BRACKET: DX 0.000444598 0.000228099 DU -6.2834 1.65478 DUDX -28281.6 7.79581 14498.7 LINE MINIMIZER REDUCING GRADIENT FROM 31216.6 TO 31.2166 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: 180 366.0319 1649.4808 3457.6077 494.0406 -37.4840 -1359.6210 0.0000 25528.0735 0.0000 30098.1296 0.0000 30098.1296 30098.1296 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00540515 DU 0 918.902 DUDX -31216.6 -31216.6 369842 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 142.3807 1514.9574 2998.0238 396.3134 -37.4966 -1381.6664 0.0000 25540.7591 0.0000 29173.2713 0.0000 29173.2713 29173.2713 0.0000 LINE MINIMIZER BRACKET: DX 0.000540515 0.00486464 DU -5.95584 924.858 DUDX -31216.6 9179.75 369842 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 142.1790 1515.9846 2997.7243 395.0131 -37.4969 -1381.7861 0.0000 25541.0894 0.0000 29172.7075 0.0000 29172.7075 29172.7075 0.0000 LINE MINIMIZER BRACKET: DX 0.00041769 0.000122825 DU -6.5197 0.563856 DUDX -31216.6 0.308441 9179.75 LINE MINIMIZER REDUCING GRADIENT FROM 30168.8 TO 30.1688 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 326.1696 1575.0133 3384.6490 476.7253 -37.5102 -1352.4194 0.0000 25526.9652 0.0000 29899.5928 0.0000 29899.5928 29899.5928 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00500878 DU 0 726.885 DUDX -30168.8 -30168.8 319531 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 141.0368 1507.2857 2997.5862 398.9869 -37.4986 -1380.6376 0.0000 25539.6385 0.0000 29166.3978 0.0000 29166.3978 29166.3978 0.0000 LINE MINIMIZER BRACKET: DX 0.000500878 0.0045079 DU -6.30969 733.195 DUDX -30168.8 4975.73 319531 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 140.9354 1508.3201 2997.0773 398.3677 -37.4984 -1380.8241 0.0000 25539.8434 0.0000 29166.2214 0.0000 29166.2214 29166.2214 0.0000 LINE MINIMIZER BRACKET: DX 0.000429967 7.0911e-05 DU -6.48608 0.176397 DUDX -30168.8 -0.224379 4975.73 LINE MINIMIZER REDUCING GRADIENT FROM 29515.2 TO 29.5152 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 315.0923 1522.5944 3394.9672 494.8896 -37.5247 -1351.7733 0.0000 25525.5923 0.0000 29863.8378 0.0000 29863.8378 29863.8378 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0048115 DU 0 697.616 DUDX -29515.2 -29515.2 318469 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 140.3693 1495.8497 2999.1151 403.9076 -37.5011 -1379.6749 0.0000 25538.3780 0.0000 29160.4436 0.0000 29160.4436 29160.4436 0.0000 LINE MINIMIZER BRACKET: DX 0.00048115 0.00433035 DU -5.77775 703.394 DUDX -29515.2 5498.4 318469 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 140.1940 1497.6040 2998.2350 402.9772 -37.5007 -1379.8810 0.0000 25538.6075 0.0000 29160.2359 0.0000 29160.2359 29160.2359 0.0000 LINE MINIMIZER BRACKET: DX 0.000405591 7.55586e-05 DU -5.98551 0.207764 DUDX -29515.2 0.102933 5498.4 LINE MINIMIZER REDUCING GRADIENT FROM 25829.3 TO 25.8293 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 344.1681 1515.2718 3397.0988 525.8972 -37.5250 -1352.6423 0.0000 25525.2103 0.0000 29917.4789 0.0000 29917.4789 29917.4789 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00512957 DU 0 757.243 DUDX -25829.3 -25829.3 319696 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: 190 140.1143 1486.2933 2998.0833 410.5316 -37.5036 -1378.8235 0.0000 25537.2270 0.0000 29155.9225 0.0000 29155.9225 29155.9225 0.0000 LINE MINIMIZER BRACKET: DX 0.000512957 0.00461661 DU -4.31343 761.556 DUDX -25829.3 9010.91 319696 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 139.6996 1488.9410 2997.2592 408.4767 -37.5029 -1379.1320 0.0000 25537.5832 0.0000 29155.3247 0.0000 29155.3247 29155.3247 0.0000 LINE MINIMIZER BRACKET: DX 0.000380286 0.000132671 DU -4.91118 0.597752 DUDX -25829.3 0.273117 9010.91 LINE MINIMIZER REDUCING GRADIENT FROM 19775.4 TO 19.7754 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 326.6460 1512.1356 3359.7642 519.5654 -37.4852 -1350.2645 0.0000 25524.9218 0.0000 29855.2833 0.0000 29855.2833 29855.2833 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00592623 DU 0 699.959 DUDX -19775.4 -19775.4 255235 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 139.3886 1479.1784 2996.8399 415.2830 -37.5014 -1377.6704 0.0000 25536.2779 0.0000 29151.7960 0.0000 29151.7960 29151.7960 0.0000 LINE MINIMIZER BRACKET: DX 0.000592623 0.00533361 DU -3.52872 703.487 DUDX -19775.4 7867.73 255235 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 139.0472 1481.6843 2996.1240 413.2486 -37.5019 -1378.1183 0.0000 25536.6485 0.0000 29151.1325 0.0000 29151.1325 29151.1325 0.0000 LINE MINIMIZER BRACKET: DX 0.000423959 0.000168664 DU -4.19224 0.663521 DUDX -19775.4 -0.210886 7867.73 LINE MINIMIZER REDUCING GRADIENT FROM 18828.7 TO 18.8287 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 288.9657 1532.8321 3313.7867 487.2121 -37.3875 -1350.5301 0.0000 25522.9522 0.0000 29757.8312 0.0000 29757.8312 29757.8312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00566798 DU 0 606.699 DUDX -18828.7 -18828.7 231964 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 138.1159 1475.1852 2996.0951 417.1009 -37.4908 -1376.6171 0.0000 25535.2428 0.0000 29147.6318 0.0000 29147.6318 29147.6318 0.0000 LINE MINIMIZER BRACKET: DX 0.000566798 0.00510118 DU -3.50061 610.199 DUDX -18828.7 6471.73 231964 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 138.0175 1476.6026 2995.4216 416.0402 -37.4937 -1377.0275 0.0000 25535.6016 0.0000 29147.1625 0.0000 29147.1625 29147.1625 0.0000 LINE MINIMIZER BRACKET: DX 0.000421786 0.000145011 DU -3.97001 0.469394 DUDX -18828.7 1.4849 6471.73 LINE MINIMIZER REDUCING GRADIENT FROM 18059.2 TO 18.0592 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 257.8773 1520.1982 3237.5310 468.2418 -37.4341 -1353.3224 0.0000 25521.7008 0.0000 29614.7925 0.0000 29614.7925 29614.7925 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00511952 DU 0 467.63 DUDX -18059.2 -18059.2 200306 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 136.9917 1471.8958 2994.9964 418.5400 -37.4882 -1375.5891 0.0000 25534.1819 0.0000 29143.5285 0.0000 29143.5285 29143.5285 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.18734 LDB: ============== END OF LOAD BALANCING =============== 4.18738 LDB: =============== DONE WITH MIGRATION ================ 4.18751 LINE MINIMIZER BRACKET: DX 0.000511952 0.00460757 DU -3.63391 471.264 DUDX -18059.2 3862.93 200306 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 0.0203108 s/step 0.235079 days/ns 88.707 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 136.9626 1472.5790 2994.6721 418.0556 -37.4892 -1375.8574 0.0000 25534.4317 0.0000 29143.3544 0.0000 29143.3544 29143.3544 0.0000 LINE MINIMIZER BRACKET: DX 0.00042174 9.02117e-05 DU -3.80807 0.174164 DUDX -18059.2 0.0487913 3862.93 LINE MINIMIZER REDUCING GRADIENT FROM 17240.6 TO 17.2406 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 234.2510 1509.6239 3180.5152 460.0350 -37.4476 -1356.2321 0.0000 25520.5817 0.0000 29511.3272 0.0000 29511.3272 29511.3272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00468186 DU 0 367.973 DUDX -17240.6 -17240.6 174314 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 136.6482 1469.0974 2992.8900 420.1982 -37.4852 -1374.6023 0.0000 25533.0224 0.0000 29139.7688 0.0000 29139.7688 29139.7688 0.0000 LINE MINIMIZER BRACKET: DX 0.000468186 0.00421367 DU -3.58553 371.558 DUDX -17240.6 1925.6 174314 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 136.5791 1469.3751 2992.8643 419.9624 -37.4856 -1374.7354 0.0000 25533.1638 0.0000 29139.7236 0.0000 29139.7236 29139.7236 0.0000 LINE MINIMIZER BRACKET: DX 0.000421152 4.70338e-05 DU -3.63077 0.0452429 DUDX -17240.6 -0.223889 1925.6 LINE MINIMIZER REDUCING GRADIENT FROM 17130.6 TO 17.1306 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 213.8429 1490.0691 3119.6601 461.6390 -37.3401 -1362.6319 0.0000 25519.3277 0.0000 29404.5666 0.0000 29404.5666 29404.5666 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00419687 DU 0 264.843 DUDX -17130.6 -17130.6 143180 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 136.8059 1465.8421 2990.4175 422.6870 -37.4705 -1374.0582 0.0000 25531.6644 0.0000 29135.8883 0.0000 29135.8883 29135.8883 0.0000 LINE MINIMIZER BRACKET: DX 0.000448025 0.00374885 DU -3.83532 268.678 DUDX -17130.6 10.4904 143180 LINE MINIMIZER REDUCING GRADIENT FROM 18075.6 TO 18.0756 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 193.2915 1487.0399 3087.5337 445.3984 -37.3548 -1361.4996 0.0000 25518.5094 0.0000 29332.9185 0.0000 29332.9185 29332.9185 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362153 DU 0 197.03 DUDX -18075.6 -18075.6 126898 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 136.7520 1463.0175 2988.5121 424.0390 -37.4563 -1373.0619 0.0000 25530.0011 0.0000 29131.8035 0.0000 29131.8035 29131.8035 0.0000 LINE MINIMIZER BRACKET: DX 0.000451577 0.00316996 DU -4.08479 201.115 DUDX -18075.6 -13.0467 126898 LINE MINIMIZER REDUCING GRADIENT FROM 19500.5 TO 19.5005 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 175.0585 1482.3362 3072.7837 454.0952 -37.3979 -1365.9634 0.0000 25517.5201 0.0000 29298.4322 0.0000 29298.4322 29298.4322 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312119 DU 0 166.629 DUDX -19500.5 -19500.5 126045 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 135.5681 1460.9165 2986.4336 426.5800 -37.4489 -1372.6180 0.0000 25528.3095 0.0000 29127.7407 0.0000 29127.7407 29127.7407 0.0000 LINE MINIMIZER BRACKET: DX 0.000417529 0.00270366 DU -4.06281 170.692 DUDX -19500.5 38.5336 126045 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: 210 135.5991 1461.0615 2986.4546 426.3053 -37.4496 -1372.6694 0.0000 25528.4783 0.0000 29127.7798 0.0000 29127.7798 29127.7798 0.0000 LINE MINIMIZER BRACKET: DX 4.17529e-05 0.00270366 DU -0.039123 170.692 DUDX -1915.1 38.5336 126045 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 135.5703 1460.9303 2986.4338 426.5523 -37.4490 -1372.6232 0.0000 25528.3264 0.0000 29127.7409 0.0000 29127.7409 29127.7409 0.0000 LINE MINIMIZER BRACKET: DX 4.17529e-06 0.00270366 DU -0.000247813 170.692 DUDX -156.822 38.5336 126045 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 135.5685 1460.9192 2986.4336 426.5745 -37.4489 -1372.6191 0.0000 25528.3129 0.0000 29127.7407 0.0000 29127.7407 29127.7407 0.0000 LINE MINIMIZER BRACKET: DX 3.35347e-06 8.21819e-07 DU -0.000265662 1.78486e-05 DUDX -156.822 0.0821399 38.5336 LINE MINIMIZER REDUCING GRADIENT FROM 18187.3 TO 18.1873 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 190.1228 1490.3479 3073.5914 433.9172 -37.4123 -1364.3444 0.0000 25516.8879 0.0000 29303.1105 0.0000 29303.1105 29303.1105 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312085 DU 0 175.37 DUDX -18187.3 -18187.3 130531 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 134.8446 1460.7880 2984.8550 426.3138 -37.4448 -1371.9885 0.0000 25526.8971 0.0000 29124.2653 0.0000 29124.2653 29124.2653 0.0000 LINE MINIMIZER BRACKET: DX 0.000381551 0.0027393 DU -3.47534 178.845 DUDX -18187.3 -24.784 130531 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 135.5923 1461.3338 2985.8228 426.3261 -37.4417 -1371.4708 0.0000 25525.8840 0.0000 29126.0464 0.0000 29126.0464 29126.0464 0.0000 LINE MINIMIZER BRACKET: DX 0.000381551 0.00027393 DU -3.47534 1.78106 DUDX -18187.3 -24.784 13030.1 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 134.8717 1460.8185 2984.8727 426.3076 -37.4445 -1371.9391 0.0000 25526.7957 0.0000 29124.2826 0.0000 29124.2826 29124.2826 0.0000 LINE MINIMIZER BRACKET: DX 0.000381551 2.7393e-05 DU -3.47534 0.0172641 DUDX -18187.3 -24.784 1280.21 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 134.8469 1460.7908 2984.8560 426.3131 -37.4447 -1371.9835 0.0000 25526.8869 0.0000 29124.2654 0.0000 29124.2654 29124.2654 0.0000 LINE MINIMIZER BRACKET: DX 0.000381551 2.7393e-06 DU -3.47534 7.84607e-05 DUDX -18187.3 -24.784 105.71 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 134.8451 1460.7886 2984.8552 426.3137 -37.4448 -1371.9873 0.0000 25526.8948 0.0000 29124.2654 0.0000 29124.2654 29124.2654 0.0000 LINE MINIMIZER BRACKET: DX 0.000381551 6.35364e-07 DU -3.47534 5.27189e-05 DUDX -18187.3 -24.784 5.48309 LINE MINIMIZER REDUCING GRADIENT FROM 16869.9 TO 16.8699 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 168.1146 1472.0931 3077.0026 436.3680 -37.3524 -1370.7486 0.0000 25515.9313 0.0000 29261.4086 0.0000 29261.4086 29261.4086 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314845 DU 0 137.143 DUDX -16869.9 -16869.9 103332 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: 220 135.0558 1459.8232 2983.5828 426.3627 -37.4322 -1372.1500 0.0000 25525.3460 0.0000 29120.5883 0.0000 29120.5883 29120.5883 0.0000 LINE MINIMIZER BRACKET: DX 0.000439476 0.00270898 DU -3.67706 140.82 DUDX -16869.9 130.509 103332 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 134.9702 1459.8827 2983.5004 426.3380 -37.4334 -1372.1386 0.0000 25525.5006 0.0000 29120.6199 0.0000 29120.6199 29120.6199 0.0000 LINE MINIMIZER BRACKET: DX 4.39476e-05 0.00270898 DU -0.0315773 140.82 DUDX -1567.6 130.509 103332 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 135.0466 1459.8288 2983.5724 426.3601 -37.4323 -1372.1489 0.0000 25525.3614 0.0000 29120.5881 0.0000 29120.5881 29120.5881 0.0000 LINE MINIMIZER BRACKET: DX 3.95529e-05 4.39476e-06 DU -0.0318067 0.000229373 DUDX -1567.6 -39.2726 130.509 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 135.0485 1459.8276 2983.5746 426.3606 -37.4323 -1372.1491 0.0000 25525.3581 0.0000 29120.5881 0.0000 29120.5881 29120.5881 0.0000 LINE MINIMIZER BRACKET: DX 9.43495e-07 3.45127e-06 DU -3.80941e-05 0.000267467 DUDX -39.2726 -2.82233 130.509 LINE MINIMIZER REDUCING GRADIENT FROM 25406.6 TO 25.4066 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 151.4082 1468.5585 2987.7154 419.4903 -37.3546 -1371.0361 0.0000 25515.1561 0.0000 29133.9377 0.0000 29133.9377 29133.9377 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00201743 DU 0 13.3496 DUDX -25406.6 -25406.6 38742.1 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 136.8493 1460.0143 2978.9943 422.8901 -37.4024 -1372.2212 0.0000 25521.2793 0.0000 29110.4038 0.0000 29110.4038 29110.4038 0.0000 LINE MINIMIZER BRACKET: DX 0.000800281 0.00121715 DU -10.1843 23.5339 DUDX -25406.6 -31.1185 38742.1 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 137.6622 1460.4201 2979.0135 422.4481 -37.3977 -1372.1735 0.0000 25520.6625 0.0000 29110.6352 0.0000 29110.6352 29110.6352 0.0000 LINE MINIMIZER BRACKET: DX 0.000800281 0.000121715 DU -10.1843 0.23143 DUDX -25406.6 -31.1185 3835.74 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 136.9242 1460.0504 2978.9877 422.8449 -37.4019 -1372.2171 0.0000 25521.2175 0.0000 29110.4057 0.0000 29110.4057 29110.4057 0.0000 LINE MINIMIZER BRACKET: DX 0.000800281 1.21715e-05 DU -10.1843 0.00192812 DUDX -25406.6 -31.1185 355.473 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 136.8567 1460.0179 2978.9936 422.8855 -37.4023 -1372.2208 0.0000 25521.2730 0.0000 29110.4037 0.0000 29110.4037 29110.4037 0.0000 LINE MINIMIZER BRACKET: DX 1.21715e-06 1.09543e-05 DU -0.000112108 0.00204023 DUDX -31.1185 7.53978 355.473 LINE MINIMIZER REDUCING GRADIENT FROM 51317.5 TO 51.3175 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 144.4009 1462.0330 3025.9071 425.8353 -37.3183 -1370.2936 0.0000 25511.8259 0.0000 29162.3903 0.0000 29162.3903 29162.3903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013159 DU 0 51.9866 DUDX -51317.5 -51317.5 129445 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: 230 136.2036 1458.0663 2975.4354 422.1637 -37.3794 -1372.1478 0.0000 25518.5762 0.0000 29100.9181 0.0000 29100.9181 29100.9181 0.0000 LINE MINIMIZER BRACKET: DX 0.000371757 0.000944145 DU -9.48561 61.4722 DUDX -51317.5 259.425 129445 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 136.1707 1458.1724 2975.1888 422.1806 -37.3817 -1372.1716 0.0000 25518.8449 0.0000 29101.0041 0.0000 29101.0041 29101.0041 0.0000 LINE MINIMIZER BRACKET: DX 3.71757e-05 0.000944145 DU -0.0860383 61.4722 DUDX -4887.13 259.425 129445 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 136.1994 1458.0760 2975.4048 422.1648 -37.3796 -1372.1503 0.0000 25518.6030 0.0000 29100.9181 0.0000 29100.9181 29100.9181 0.0000 LINE MINIMIZER BRACKET: DX 3.71757e-06 0.000944145 DU -3.95699e-06 61.4722 DUDX -255.053 259.425 129445 LINE MINIMIZER REDUCING GRADIENT FROM 50463.5 TO 50.4635 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 148.3283 1451.7999 3015.2669 430.3481 -37.3508 -1370.6117 0.0000 25509.9588 0.0000 29147.7395 0.0000 29147.7395 29147.7395 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131897 DU 0 46.8214 DUDX -50463.5 -50463.5 121364 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 134.3739 1453.4370 2973.4052 423.4111 -37.3722 -1372.1588 0.0000 25516.0376 0.0000 29091.1340 0.0000 29091.1340 29091.1340 0.0000 LINE MINIMIZER BRACKET: DX 0.000387146 0.000931821 DU -9.78404 56.6054 DUDX -50463.5 -32.4938 121364 LINE MINIMIZER REDUCING GRADIENT FROM 47955.8 TO 47.9558 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 149.9454 1441.6609 3008.5659 435.5243 -37.3414 -1371.5007 0.0000 25508.1733 0.0000 29135.0277 0.0000 29135.0277 29135.0277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0013569 DU 0 43.8937 DUDX -47955.8 -47955.8 112284 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 134.1335 1447.3388 2970.4197 425.6621 -37.3640 -1372.4094 0.0000 25513.6605 0.0000 29081.4411 0.0000 29081.4411 29081.4411 0.0000 LINE MINIMIZER BRACKET: DX 0.000405156 0.000951749 DU -9.69288 53.5866 DUDX -47955.8 104.529 112284 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 133.9704 1447.8499 2970.1983 425.3847 -37.3649 -1372.4012 0.0000 25513.8971 0.0000 29081.5342 0.0000 29081.5342 29081.5342 0.0000 LINE MINIMIZER BRACKET: DX 4.05156e-05 0.000951749 DU -0.0930346 53.5866 DUDX -4698.79 104.529 112284 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 134.1153 1447.3889 2970.3923 425.6338 -37.3641 -1372.4087 0.0000 25513.6842 0.0000 29081.4417 0.0000 29081.4417 29081.4417 0.0000 LINE MINIMIZER BRACKET: DX 4.05156e-06 0.000951749 DU -0.000583011 53.5866 DUDX -375.711 104.529 112284 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 134.1296 1447.3493 2970.4138 425.6561 -37.3640 -1372.4092 0.0000 25513.6655 0.0000 29081.4411 0.0000 29081.4411 29081.4411 0.0000 LINE MINIMIZER BRACKET: DX 3.19918e-06 8.52375e-07 DU -0.000594916 1.19049e-05 DUDX -375.711 3.49699 104.529 LINE MINIMIZER REDUCING GRADIENT FROM 38026.1 TO 38.0261 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: 240 149.6030 1431.3767 3011.7538 442.3771 -37.3990 -1374.8847 0.0000 25506.4224 0.0000 29129.2493 0.0000 29129.2493 29129.2493 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167398 DU 0 47.8082 DUDX -38026.1 -38026.1 95135.4 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 133.8270 1440.2067 2968.5325 429.1516 -37.3749 -1373.5664 0.0000 25511.5681 0.0000 29072.3447 0.0000 29072.3447 29072.3447 0.0000 LINE MINIMIZER BRACKET: DX 0.000477992 0.00119599 DU -9.09645 56.9046 DUDX -38026.1 -19.1943 95135.4 LINE MINIMIZER REDUCING GRADIENT FROM 50253.1 TO 50.2531 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 149.9899 1430.8593 2988.9540 441.4378 -37.4410 -1376.3394 0.0000 25504.9105 0.0000 29102.3712 0.0000 29102.3712 29102.3712 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124734 DU 0 30.0265 DUDX -50253.1 -50253.1 97963.3 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 134.8824 1434.4773 2963.3403 432.1785 -37.3982 -1374.9841 0.0000 25509.2849 0.0000 29061.7811 0.0000 29061.7811 29061.7811 0.0000 LINE MINIMIZER BRACKET: DX 0.000421675 0.000825661 DU -10.5636 40.5901 DUDX -50253.1 135.135 97963.3 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 134.5746 1434.9323 2963.2990 431.8239 -37.3959 -1374.8641 0.0000 25509.5118 0.0000 29061.8814 0.0000 29061.8814 29061.8814 0.0000 LINE MINIMIZER BRACKET: DX 4.21675e-05 0.000825661 DU -0.100387 40.5901 DUDX -4896.41 135.135 97963.3 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 134.8496 1434.5216 2963.3306 432.1425 -37.3980 -1374.9724 0.0000 25509.3076 0.0000 29061.7816 0.0000 29061.7816 29061.7816 0.0000 LINE MINIMIZER BRACKET: DX 4.21675e-06 0.000825661 DU -0.000524067 40.5901 DUDX -367.873 135.135 97963.3 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 134.8738 1434.4888 2963.3377 432.1691 -37.3982 -1374.9811 0.0000 25509.2908 0.0000 29061.7810 0.0000 29061.7810 29061.7810 0.0000 LINE MINIMIZER BRACKET: DX 3.11846e-06 1.09829e-06 DU -0.000607447 8.33792e-05 DUDX -367.873 4.12484 135.135 LINE MINIMIZER REDUCING GRADIENT FROM 49486.1 TO 49.4861 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 141.5948 1415.6069 2992.7312 446.3225 -37.4732 -1378.3523 0.0000 25503.4059 0.0000 29083.8357 0.0000 29083.8357 29083.8357 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124201 DU 0 22.0547 DUDX -49486.1 -49486.1 85116.9 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 134.2013 1425.0605 2962.0083 436.2416 -37.4269 -1376.7276 0.0000 25507.0908 0.0000 29050.4478 0.0000 29050.4478 29050.4478 0.0000 LINE MINIMIZER BRACKET: DX 0.000457011 0.000784994 DU -11.3331 33.3879 DUDX -49486.1 -58.8142 85116.9 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 134.4532 1423.7316 2963.2023 437.0741 -37.4317 -1376.9690 0.0000 25506.7170 0.0000 29050.7774 0.0000 29050.7774 29050.7774 0.0000 LINE MINIMIZER BRACKET: DX 0.000457011 7.84994e-05 DU -11.3331 0.32958 DUDX -49486.1 -58.8142 8454.41 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: 250 134.2216 1424.9238 2962.1089 436.3231 -37.4274 -1376.7525 0.0000 25507.0535 0.0000 29050.4509 0.0000 29050.4509 29050.4509 0.0000 LINE MINIMIZER BRACKET: DX 0.000457011 7.84994e-06 DU -11.3331 0.00300418 DUDX -49486.1 -58.8142 792.313 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 134.2032 1425.0468 2962.0182 436.2497 -37.4270 -1376.7301 0.0000 25507.0870 0.0000 29050.4478 0.0000 29050.4478 29050.4478 0.0000 LINE MINIMIZER BRACKET: DX 0.000457011 7.84994e-07 DU -11.3331 7.60163e-07 DUDX -49486.1 -58.8142 26.2965 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 59802.9 TO 59.8029 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 146.1797 1424.7895 3182.9775 459.1083 -37.3618 -1375.7140 0.0000 25507.4668 0.0000 29307.4460 0.0000 29307.4460 29307.4460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00136809 DU 0 256.998 DUDX -59802.9 -59802.9 421658 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 132.8006 1423.4295 2959.8268 436.7394 -37.4190 -1376.7716 0.0000 25507.1283 0.0000 29045.7338 0.0000 29045.7338 29045.7338 0.0000 LINE MINIMIZER BRACKET: DX 0.000165182 0.00120291 DU -4.714 261.712 DUDX -59802.9 2664.38 421658 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 132.9061 1423.5721 2959.6664 436.6619 -37.4198 -1376.7695 0.0000 25507.1241 0.0000 29045.7412 0.0000 29045.7412 29045.7412 0.0000 LINE MINIMIZER BRACKET: DX 1.65182e-05 0.00120291 DU -0.00738131 261.712 DUDX -3558.94 2664.38 421658 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 132.8448 1423.4900 2959.7478 436.7054 -37.4194 -1376.7708 0.0000 25507.1264 0.0000 29045.7244 0.0000 29045.7244 29045.7244 0.0000 LINE MINIMIZER BRACKET: DX 9.44532e-06 7.07285e-06 DU -0.0168521 0.00947075 DUDX -3558.94 1.05989 2664.38 LINE MINIMIZER REDUCING GRADIENT FROM 15317.7 TO 15.3177 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 310.2140 1451.4093 3234.3526 474.8490 -37.3519 -1373.7418 0.0000 25509.1541 0.0000 29568.8853 0.0000 29568.8853 29568.8853 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0053786 DU 0 523.161 DUDX -15317.7 -15317.7 207992 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 131.5428 1419.4571 2961.5367 437.9600 -37.4126 -1376.8135 0.0000 25507.3192 0.0000 29043.5898 0.0000 29043.5898 29043.5898 0.0000 LINE MINIMIZER BRACKET: DX 0.00053786 0.00484074 DU -2.13461 525.296 DUDX -15317.7 7388.84 207992 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 131.5020 1420.6027 2960.3161 437.4894 -37.4148 -1376.8080 0.0000 25507.2562 0.0000 29042.9436 0.0000 29042.9436 29042.9436 0.0000 LINE MINIMIZER BRACKET: DX 0.000362903 0.000174956 DU -2.78076 0.646144 DUDX -15317.7 -2.29214 7388.84 LINE MINIMIZER REDUCING GRADIENT FROM 12813 TO 12.813 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 415.1089 1534.6469 3474.9473 533.6935 -37.4736 -1378.2454 0.0000 25510.2137 0.0000 30052.8912 0.0000 30052.8912 30052.8912 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00827376 DU 0 1009.95 DUDX -12813 -12813 254341 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: 260 132.6081 1415.9986 2961.3572 441.4909 -37.4202 -1377.8684 0.0000 25507.5285 0.0000 29043.6948 0.0000 29043.6948 29043.6948 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000827376 DU 0 0.751184 DUDX -12813 -12813 14613 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 131.2659 1418.0114 2959.3538 439.2019 -37.4173 -1377.3286 0.0000 25507.3827 0.0000 29040.4698 0.0000 29040.4698 29040.4698 0.0000 LINE MINIMIZER BRACKET: DX 0.000386314 0.000441062 DU -2.47381 3.22499 DUDX -12813 4.04222 14613 LINE MINIMIZER REDUCING GRADIENT FROM 11204.8 TO 11.2048 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 376.3089 1571.4431 3409.8039 514.4201 -37.6239 -1383.1397 0.0000 25509.2420 0.0000 29960.4544 0.0000 29960.4544 29960.4544 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00939309 DU 0 919.985 DUDX -11204.8 -11204.8 206044 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 132.2534 1414.9297 2960.9928 441.0733 -37.4380 -1379.1016 0.0000 25507.5369 0.0000 29040.2467 0.0000 29040.2467 29040.2467 0.0000 LINE MINIMIZER BRACKET: DX 0.000939309 0.00845378 DU -0.223101 920.208 DUDX -11204.8 10729.3 206044 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 131.1190 1415.9261 2958.9718 439.9995 -37.4279 -1378.2676 0.0000 25507.4606 0.0000 29037.7816 0.0000 29037.7816 29037.7816 0.0000 LINE MINIMIZER BRACKET: DX 0.000479826 0.000459483 DU -2.68818 2.46508 DUDX -11204.8 0.0646633 10729.3 LINE MINIMIZER REDUCING GRADIENT FROM 11807.4 TO 11.8074 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 412.9369 1553.0994 3551.9015 525.7194 -37.4799 -1390.9302 0.0000 25508.6830 0.0000 30123.9301 0.0000 30123.9301 30123.9301 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00854139 DU 0 1086.15 DUDX -11807.4 -11807.4 265055 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 133.5282 1412.0597 2962.2753 442.6366 -37.4334 -1380.9956 0.0000 25507.5474 0.0000 29039.6183 0.0000 29039.6183 29039.6183 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000854139 DU 0 1.83665 DUDX -11807.4 -11807.4 16108.1 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 131.4400 1413.8143 2958.8364 440.9531 -37.4302 -1379.4614 0.0000 25507.4964 0.0000 29035.6488 0.0000 29035.6488 29035.6488 0.0000 LINE MINIMIZER BRACKET: DX 0.000361276 0.000492863 DU -2.13287 3.96951 DUDX -11807.4 -0.184936 16108.1 LINE MINIMIZER REDUCING GRADIENT FROM 9872.86 TO 9.87286 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 262.7130 1510.6718 3339.2942 502.5440 -37.4876 -1388.9671 0.0000 25508.6315 0.0000 29697.3998 0.0000 29697.3998 29697.3998 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00814804 DU 0 661.751 DUDX -9872.86 -9872.86 171359 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 131.7342 1412.4747 2959.2298 442.9338 -37.4364 -1381.4512 0.0000 25507.5813 0.0000 29035.0661 0.0000 29035.0661 29035.0661 0.0000 LINE MINIMIZER BRACKET: DX 0.000814804 0.00733323 DU -0.582618 662.334 DUDX -9872.86 8442.01 171359 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: 270 131.2462 1412.7885 2957.9962 441.9047 -37.4335 -1380.5628 0.0000 25507.5414 0.0000 29033.4806 0.0000 29033.4806 29033.4806 0.0000 LINE MINIMIZER BRACKET: DX 0.000439214 0.000375589 DU -2.16812 1.5855 DUDX -9872.86 0.242523 8442.01 LINE MINIMIZER REDUCING GRADIENT FROM 11510.8 TO 11.5108 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 224.8669 1466.5809 3085.2520 486.3074 -37.4189 -1389.9418 0.0000 25508.4796 0.0000 29344.1261 0.0000 29344.1261 29344.1261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0060733 DU 0 310.645 DUDX -11510.8 -11510.8 113704 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 130.7879 1410.2625 2956.7400 444.6749 -37.4327 -1382.3488 0.0000 25507.6153 0.0000 29030.2992 0.0000 29030.2992 29030.2992 0.0000 LINE MINIMIZER BRACKET: DX 0.00060733 0.00546597 DU -3.18149 313.827 DUDX -11510.8 1033.7 113704 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 130.7358 1410.4360 2956.7252 444.3812 -37.4327 -1382.1787 0.0000 25507.6077 0.0000 29030.2745 0.0000 29030.2745 29030.2745 0.0000 LINE MINIMIZER BRACKET: DX 0.000546597 6.0733e-05 DU -3.20618 0.0246974 DUDX -11510.8 -220.67 1033.7 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 130.7434 1410.4042 2956.7255 444.4326 -37.4327 -1382.2088 0.0000 25507.6091 0.0000 29030.2733 0.0000 29030.2733 29030.2733 0.0000 LINE MINIMIZER BRACKET: DX 1.06818e-05 5.00512e-05 DU -0.0011218 0.0258192 DUDX -220.67 -0.048502 1033.7 LINE MINIMIZER REDUCING GRADIENT FROM 12957.9 TO 12.9579 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 207.3159 1451.6973 3181.8879 470.1851 -37.4770 -1383.5542 0.0000 25508.8543 0.0000 29398.9093 0.0000 29398.9093 29398.9093 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0049215 DU 0 368.636 DUDX -12957.9 -12957.9 162640 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 130.7735 1407.9990 2957.6038 444.7129 -37.4378 -1383.1464 0.0000 25507.7132 0.0000 29028.2182 0.0000 29028.2182 29028.2182 0.0000 LINE MINIMIZER BRACKET: DX 0.00049215 0.00442935 DU -2.05517 370.691 DUDX -12957.9 4608.37 162640 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 130.6022 1408.4894 2956.9080 444.5899 -37.4365 -1382.9177 0.0000 25507.6855 0.0000 29027.9207 0.0000 29027.9207 29027.9207 0.0000 LINE MINIMIZER BRACKET: DX 0.000363055 0.000129095 DU -2.35259 0.29742 DUDX -12957.9 -0.591857 4608.37 LINE MINIMIZER REDUCING GRADIENT FROM 9394.31 TO 9.39431 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 233.0663 1436.1101 3141.9509 465.3041 -37.3564 -1384.6124 0.0000 25508.3533 0.0000 29362.8158 0.0000 29362.8158 29362.8158 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00611053 DU 0 334.895 DUDX -9394.31 -9394.31 118722 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 131.1380 1405.4120 2958.1806 444.8952 -37.4292 -1383.8148 0.0000 25507.7329 0.0000 29026.1147 0.0000 29026.1147 29026.1147 0.0000 LINE MINIMIZER BRACKET: DX 0.000611053 0.00549948 DU -1.8061 336.701 DUDX -9394.31 3481.41 118722 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: 280 130.7804 1406.1162 2957.4563 444.7738 -37.4312 -1383.5882 0.0000 25507.7197 0.0000 29025.8270 0.0000 29025.8270 29025.8270 0.0000 LINE MINIMIZER BRACKET: DX 0.000445814 0.000165239 DU -2.09375 0.287655 DUDX -9394.31 0.401008 3481.41 LINE MINIMIZER REDUCING GRADIENT FROM 10624.5 TO 10.6245 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 206.0321 1458.4737 3097.1664 447.3653 -37.3452 -1381.0141 0.0000 25508.2259 0.0000 29298.9041 0.0000 29298.9041 29298.9041 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00501603 DU 0 273.077 DUDX -10624.5 -10624.5 119255 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 131.3790 1406.5495 2956.3060 443.2110 -37.4233 -1384.0045 0.0000 25507.7515 0.0000 29023.7693 0.0000 29023.7693 29023.7693 0.0000 LINE MINIMIZER BRACKET: DX 0.000501603 0.00451442 DU -2.05772 275.135 DUDX -10624.5 2418.93 119255 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 131.1520 1406.3885 2956.2641 443.4702 -37.4248 -1383.9386 0.0000 25507.7453 0.0000 29023.6567 0.0000 29023.6567 29023.6567 0.0000 LINE MINIMIZER BRACKET: DX 0.000408572 9.30304e-05 DU -2.17029 0.112569 DUDX -10624.5 0.255446 2418.93 LINE MINIMIZER REDUCING GRADIENT FROM 9660.37 TO 9.66037 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 194.3387 1467.9889 3070.3837 436.9650 -37.3351 -1383.9871 0.0000 25507.5938 0.0000 29255.9479 0.0000 29255.9479 29255.9479 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00518218 DU 0 232.291 DUDX -9660.37 -9660.37 99179.1 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 131.0867 1407.7276 2955.6276 441.2889 -37.4164 -1384.5481 0.0000 25507.7115 0.0000 29021.4779 0.0000 29021.4779 29021.4779 0.0000 LINE MINIMIZER BRACKET: DX 0.000518218 0.00466396 DU -2.17885 234.47 DUDX -9660.37 1250.99 99179.1 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 131.0224 1407.5197 2955.5642 441.5217 -37.4174 -1384.4850 0.0000 25507.7152 0.0000 29021.4407 0.0000 29021.4407 29021.4407 0.0000 LINE MINIMIZER BRACKET: DX 0.000458802 5.94157e-05 DU -2.21603 0.0371835 DUDX -9660.37 0.0715323 1250.99 LINE MINIMIZER REDUCING GRADIENT FROM 9564.8 TO 9.5648 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 208.3372 1478.1569 3104.3166 426.5119 -37.3322 -1384.8270 0.0000 25506.6395 0.0000 29301.8029 0.0000 29301.8029 29301.8029 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00497227 DU 0 280.362 DUDX -9564.8 -9564.8 122230 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 131.1601 1409.6623 2955.6523 438.3907 -37.4096 -1385.0792 0.0000 25507.5886 0.0000 29019.9652 0.0000 29019.9652 29019.9652 0.0000 LINE MINIMIZER BRACKET: DX 0.000497227 0.00447504 DU -1.47546 281.838 DUDX -9564.8 3630.42 122230 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 130.9544 1408.9637 2955.2996 439.2160 -37.4117 -1384.9281 0.0000 25507.6230 0.0000 29019.7169 0.0000 29019.7169 29019.7169 0.0000 LINE MINIMIZER BRACKET: DX 0.000360428 0.000136799 DU -1.7238 0.248334 DUDX -9564.8 -0.259327 3630.42 LINE MINIMIZER REDUCING GRADIENT FROM 6679.56 TO 6.67956 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: 290 223.9318 1470.6497 3141.9387 432.0152 -37.2457 -1385.8760 0.0000 25505.0471 0.0000 29350.4609 0.0000 29350.4609 29350.4609 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00667014 DU 0 330.744 DUDX -6679.56 -6679.56 105525 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 131.7088 1409.7650 2956.3613 436.7621 -37.3957 -1385.5225 0.0000 25507.3466 0.0000 29019.0256 0.0000 29019.0256 29019.0256 0.0000 LINE MINIMIZER BRACKET: DX 0.000667014 0.00600313 DU -0.691284 331.435 DUDX -6679.56 4606.19 105525 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 131.1720 1409.2941 2955.4521 437.7170 -37.4023 -1385.2932 0.0000 25507.4589 0.0000 29018.3985 0.0000 29018.3985 29018.3985 0.0000 LINE MINIMIZER BRACKET: DX 0.000394763 0.000272251 DU -1.31834 0.627058 DUDX -6679.56 0.204357 4606.19 LINE MINIMIZER REDUCING GRADIENT FROM 6452.55 TO 6.45255 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 199.3386 1455.3710 3066.8452 440.5060 -37.2218 -1387.7060 0.0000 25503.4848 0.0000 29240.6178 0.0000 29240.6178 29240.6178 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00599969 DU 0 222.219 DUDX -6452.55 -6452.55 80230.1 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 131.8593 1409.7966 2954.9857 436.7739 -37.3848 -1385.9266 0.0000 25507.0463 0.0000 29017.1505 0.0000 29017.1505 29017.1505 0.0000 LINE MINIMIZER BRACKET: DX 0.000599969 0.00539972 DU -1.24803 223.467 DUDX -6452.55 2290.57 80230.1 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 131.5476 1409.5768 2954.8555 436.9947 -37.3894 -1385.7690 0.0000 25507.1542 0.0000 29016.9704 0.0000 29016.9704 29016.9704 0.0000 LINE MINIMIZER BRACKET: DX 0.000442756 0.000157213 DU -1.42809 0.180069 DUDX -6452.55 0.613847 2290.57 LINE MINIMIZER REDUCING GRADIENT FROM 7408.31 TO 7.40831 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 175.9531 1465.0636 3037.1267 426.8635 -37.3363 -1385.3086 0.0000 25502.5454 0.0000 29184.9075 0.0000 29184.9075 29184.9075 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00470345 DU 0 167.937 DUDX -7408.31 -7408.31 78751 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 131.7641 1411.8590 2953.7176 434.9315 -37.3845 -1386.0532 0.0000 25506.6802 0.0000 29015.5145 0.0000 29015.5145 29015.5145 0.0000 LINE MINIMIZER BRACKET: DX 0.000470345 0.00423311 DU -1.4559 169.393 DUDX -7408.31 1218.07 78751 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 131.6767 1411.4928 2953.7519 435.2086 -37.3852 -1386.0175 0.0000 25506.7470 0.0000 29015.4741 0.0000 29015.4741 29015.4741 0.0000 LINE MINIMIZER BRACKET: DX 0.000403936 6.64099e-05 DU -1.49632 0.0404137 DUDX -7408.31 -0.0175288 1218.07 LINE MINIMIZER REDUCING GRADIENT FROM 7037.45 TO 7.03745 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 165.7788 1460.8187 3019.5434 424.8065 -37.2855 -1388.8471 0.0000 25501.3227 0.0000 29146.1375 0.0000 29146.1375 29146.1375 0.0000 LDB: ============= START OF LOAD BALANCING ============== 6.22119 LDB: ============== END OF LOAD BALANCING =============== 6.22121 LDB: =============== DONE WITH MIGRATION ================ 6.22131 LINE MINIMIZER BRACKET: DX 0 0.00450115 DU 0 130.663 DUDX -7037.45 -7037.45 64902.1 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 0.0203347 s/step 0.235355 days/ns 88.8359 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 131.4398 1413.8118 2953.1131 433.3188 -37.3756 -1386.5638 0.0000 25506.1927 0.0000 29013.9368 0.0000 29013.9368 29013.9368 0.0000 LINE MINIMIZER BRACKET: DX 0.000450115 0.00405103 DU -1.53735 132.201 DUDX -7037.45 205.708 64902.1 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 131.4270 1413.5538 2953.1041 433.4993 -37.3766 -1386.5118 0.0000 25506.2480 0.0000 29013.9438 0.0000 29013.9438 29013.9438 0.0000 LINE MINIMIZER BRACKET: DX 4.50115e-05 0.00405103 DU -0.00703899 132.201 DUDX -518.332 205.708 64902.1 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 131.4353 1413.7380 2953.1089 433.3699 -37.3759 -1386.5491 0.0000 25506.2084 0.0000 29013.9355 0.0000 29013.9355 29013.9355 0.0000 LINE MINIMIZER BRACKET: DX 3.22257e-05 1.27858e-05 DU -0.00832928 0.00129028 DUDX -518.332 0.0490783 205.708 LINE MINIMIZER REDUCING GRADIENT FROM 6983.23 TO 6.98323 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 159.8251 1458.7894 3021.3440 415.0178 -37.2748 -1386.8351 0.0000 25501.0673 0.0000 29131.9336 0.0000 29131.9336 29131.9336 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00417859 DU 0 117.998 DUDX -6983.23 -6983.23 63437.4 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 131.1828 1416.1975 2952.7915 430.7845 -37.3662 -1386.7868 0.0000 25505.6837 0.0000 29012.4870 0.0000 29012.4870 29012.4870 0.0000 LINE MINIMIZER BRACKET: DX 0.000417859 0.00376073 DU -1.44846 119.447 DUDX -6983.23 51.9752 63437.4 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 131.1771 1415.9311 2952.7520 431.0355 -37.3672 -1386.7651 0.0000 25505.7361 0.0000 29012.4996 0.0000 29012.4996 29012.4996 0.0000 LINE MINIMIZER BRACKET: DX 4.17859e-05 0.00376073 DU -0.0125991 119.447 DUDX -651.946 51.9752 63437.4 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 131.1819 1416.1707 2952.7868 430.8095 -37.3663 -1386.7846 0.0000 25505.6889 0.0000 29012.4870 0.0000 29012.4870 29012.4870 0.0000 LINE MINIMIZER BRACKET: DX 3.76073e-05 4.17859e-06 DU -0.012674 7.49237e-05 DUDX -651.946 -18.4202 51.9752 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 131.1821 1416.1775 2952.7880 430.8032 -37.3663 -1386.7852 0.0000 25505.6876 0.0000 29012.4869 0.0000 29012.4869 29012.4869 0.0000 LINE MINIMIZER BRACKET: DX 1.05872e-06 3.11986e-06 DU -4.85057e-05 0.000123429 DUDX -18.4202 -0.584269 51.9752 LINE MINIMIZER REDUCING GRADIENT FROM 8193.92 TO 8.19392 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 159.5314 1445.6788 2988.0884 428.2231 -37.2713 -1390.2154 0.0000 25500.9815 0.0000 29095.0165 0.0000 29095.0165 29095.0165 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00335418 DU 0 82.5296 DUDX -8193.92 -8193.92 57219.7 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 131.3564 1417.9273 2951.3259 429.8548 -37.3548 -1387.4199 0.0000 25505.0878 0.0000 29010.7776 0.0000 29010.7776 29010.7776 0.0000 LINE MINIMIZER BRACKET: DX 0.000418975 0.0029352 DU -1.70933 84.2389 DUDX -8193.92 33.1936 57219.7 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: 310 131.2958 1417.7275 2951.3959 429.9416 -37.3560 -1387.3590 0.0000 25505.1476 0.0000 29010.7934 0.0000 29010.7934 29010.7934 0.0000 LINE MINIMIZER BRACKET: DX 4.18975e-05 0.0029352 DU -0.0158169 84.2389 DUDX -789.144 33.1936 57219.7 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 131.3499 1417.9071 2951.3321 429.8634 -37.3549 -1387.4138 0.0000 25505.0938 0.0000 29010.7776 0.0000 29010.7776 29010.7776 0.0000 LINE MINIMIZER BRACKET: DX 4.18975e-06 0.0029352 DU -2.57435e-05 84.2389 DUDX -49.0343 33.1936 57219.7 LINE MINIMIZER REDUCING GRADIENT FROM 8231.63 TO 8.23163 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 150.1561 1428.7070 2981.5346 434.9027 -37.3097 -1392.0046 0.0000 25500.8314 0.0000 29066.8174 0.0000 29066.8174 29066.8174 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00316899 DU 0 56.0398 DUDX -8231.63 -8231.63 43589.6 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 131.8362 1417.9952 2950.0804 430.0822 -37.3483 -1388.3431 0.0000 25504.4037 0.0000 29008.7064 0.0000 29008.7064 29008.7064 0.0000 LINE MINIMIZER BRACKET: DX 0.000503289 0.0026657 DU -2.07124 58.111 DUDX -8231.63 1.16019 43589.6 LINE MINIMIZER REDUCING GRADIENT FROM 13282.5 TO 13.2825 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 144.4573 1416.6751 2969.1810 433.3684 -37.3136 -1391.0921 0.0000 25500.2609 0.0000 29035.5370 0.0000 29035.5370 29035.5370 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202948 DU 0 26.8306 DUDX -13282.5 -13282.5 39730.8 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 132.7100 1415.8133 2949.6550 430.4033 -37.3403 -1389.2608 0.0000 25503.3482 0.0000 29005.3287 0.0000 29005.3287 29005.3287 0.0000 LINE MINIMIZER BRACKET: DX 0.00050856 0.00152092 DU -3.37765 30.2083 DUDX -13282.5 -0.678118 39730.8 LINE MINIMIZER REDUCING GRADIENT FROM 16926 TO 16.926 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 140.2034 1414.6580 2963.9490 436.5443 -37.3112 -1392.1884 0.0000 25498.9505 0.0000 29024.8056 0.0000 29024.8056 29024.8056 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00154762 DU 0 19.4769 DUDX -16926 -16926 42150.9 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 132.8857 1413.8570 2948.7476 431.6601 -37.3328 -1390.3177 0.0000 25502.0685 0.0000 29001.5685 0.0000 29001.5685 29001.5685 0.0000 LINE MINIMIZER BRACKET: DX 0.000443817 0.0011038 DU -3.76021 23.2371 DUDX -16926 -15.6041 42150.9 LINE MINIMIZER REDUCING GRADIENT FROM 17540.1 TO 17.5401 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 139.7522 1421.4195 2958.8730 435.6142 -37.3203 -1391.8397 0.0000 25497.3741 0.0000 29023.8731 0.0000 29023.8731 29023.8731 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00145657 DU 0 22.3046 DUDX -17540.1 -17540.1 48225.2 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 132.5209 1414.3851 2946.4821 432.2072 -37.3302 -1390.9084 0.0000 25500.7979 0.0000 28998.1546 0.0000 28998.1546 28998.1546 0.0000 LINE MINIMIZER BRACKET: DX 0.000388826 0.00106774 DU -3.41387 25.7184 DUDX -17540.1 -16.6414 48225.2 LINE MINIMIZER REDUCING GRADIENT FROM 14537.5 TO 14.5375 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: 320 137.7443 1416.9265 2961.6636 437.6133 -37.3298 -1391.8509 0.0000 25495.7608 0.0000 29020.5277 0.0000 29020.5277 29020.5277 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00170611 DU 0 22.373 DUDX -14537.5 -14537.5 40870.1 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 131.9056 1413.7251 2945.3390 433.1054 -37.3308 -1391.3153 0.0000 25499.4570 0.0000 28994.8860 0.0000 28994.8860 28994.8860 0.0000 LINE MINIMIZER BRACKET: DX 0.000448495 0.00125762 DU -3.26863 25.6417 DUDX -14537.5 -32.1691 40870.1 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 131.9863 1413.7098 2945.6749 433.4242 -37.3309 -1391.4092 0.0000 25499.0831 0.0000 28995.1381 0.0000 28995.1381 28995.1381 0.0000 LINE MINIMIZER BRACKET: DX 0.000448495 0.000125762 DU -3.26863 0.252131 DUDX -14537.5 -32.1691 4042.31 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 131.9087 1413.7202 2945.3596 433.1359 -37.3308 -1391.3251 0.0000 25499.4196 0.0000 28994.8882 0.0000 28994.8882 28994.8882 0.0000 LINE MINIMIZER BRACKET: DX 0.000448495 1.25762e-05 DU -3.26863 0.00223615 DUDX -14537.5 -32.1691 375.133 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 131.9059 1413.7246 2945.3409 433.1084 -37.3308 -1391.3162 0.0000 25499.4533 0.0000 28994.8860 0.0000 28994.8860 28994.8860 0.0000 LINE MINIMIZER BRACKET: DX 0.000448495 1.25762e-06 DU -3.26863 3.45811e-05 DUDX -14537.5 -32.1691 8.55951 LINE MINIMIZER REDUCING GRADIENT FROM 16119.9 TO 16.1199 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 140.6636 1412.0586 2955.8236 439.1520 -37.3083 -1392.4106 0.0000 25494.1445 0.0000 29012.1233 0.0000 29012.1233 29012.1233 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149607 DU 0 17.2373 DUDX -16119.9 -16119.9 39213.1 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 131.9548 1411.9835 2944.1861 434.4699 -37.3250 -1391.7914 0.0000 25497.8880 0.0000 28991.3658 0.0000 28991.3658 28991.3658 0.0000 LINE MINIMIZER BRACKET: DX 0.000436236 0.00105984 DU -3.5202 20.7575 DUDX -16119.9 -14.7323 39213.1 LINE MINIMIZER REDUCING GRADIENT FROM 15690.1 TO 15.6901 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 137.8524 1404.9314 2960.4199 441.8189 -37.3104 -1390.7895 0.0000 25492.5778 0.0000 29009.5005 0.0000 29009.5005 29009.5005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0014981 DU 0 18.1346 DUDX -15690.1 -15690.1 39976.2 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 132.0997 1409.0818 2943.4276 436.0335 -37.3216 -1391.6515 0.0000 25496.3724 0.0000 28988.0420 0.0000 28988.0420 28988.0420 0.0000 LINE MINIMIZER BRACKET: DX 0.000422832 0.00107527 DU -3.32386 21.4585 DUDX -15690.1 -24.6748 39976.2 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 132.3257 1408.4579 2943.9048 436.4952 -37.3206 -1391.5982 0.0000 25495.9890 0.0000 28988.2538 0.0000 28988.2538 28988.2538 0.0000 LINE MINIMIZER BRACKET: DX 0.000422832 0.000107527 DU -3.32386 0.211812 DUDX -15690.1 -24.6748 3965.02 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: 330 132.1189 1409.0173 2943.4631 436.0785 -37.3215 -1391.6465 0.0000 25496.3341 0.0000 28988.0439 0.0000 28988.0439 28988.0439 0.0000 LINE MINIMIZER BRACKET: DX 0.000422832 1.07527e-05 DU -3.32386 0.00194322 DUDX -15690.1 -24.6748 374.193 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 132.1016 1409.0753 2943.4311 436.0380 -37.3215 -1391.6510 0.0000 25496.3686 0.0000 28988.0420 0.0000 28988.0420 28988.0420 0.0000 LINE MINIMIZER BRACKET: DX 0.000422832 1.07527e-06 DU -3.32386 5.51128e-05 DUDX -15690.1 -24.6748 15.2111 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 21092 TO 21.092 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 173.1308 1410.5031 3313.3166 474.3660 -37.3400 -1391.0033 0.0000 25495.8541 0.0000 29438.8273 0.0000 29438.8273 29438.8273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313634 DU 0 450.785 DUDX -21092 -21092 301451 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 131.2902 1406.7986 2944.5729 436.9342 -37.3233 -1391.7970 0.0000 25496.3104 0.0000 28986.7861 0.0000 28986.7861 28986.7861 0.0000 LINE MINIMIZER BRACKET: DX 0.000313634 0.00282271 DU -1.25593 452.041 DUDX -21092 13040.4 301451 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 131.4726 1407.6071 2943.1457 436.5137 -37.3226 -1391.7467 0.0000 25496.3325 0.0000 28986.0024 0.0000 28986.0024 28986.0024 0.0000 LINE MINIMIZER BRACKET: DX 0.000193659 0.000119975 DU -2.03965 0.783719 DUDX -21092 16.6779 13040.4 LINE MINIMIZER REDUCING GRADIENT FROM 10093.5 TO 10.0935 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 418.4253 1496.8335 3251.6694 463.8631 -37.3861 -1381.5680 0.0000 25494.1730 0.0000 29706.0101 0.0000 29706.0101 29706.0101 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0083859 DU 0 720.008 DUDX -10093.5 -10093.5 180708 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 132.0972 1405.2830 2944.5561 436.1728 -37.3289 -1391.2548 0.0000 25496.1011 0.0000 28985.6266 0.0000 28985.6266 28985.6266 0.0000 LINE MINIMIZER BRACKET: DX 0.00083859 0.00754731 DU -0.3758 720.384 DUDX -10093.5 9205.98 180708 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 131.0214 1406.0795 2943.0545 436.2502 -37.3259 -1391.5038 0.0000 25496.2110 0.0000 28983.7868 0.0000 28983.7868 28983.7868 0.0000 LINE MINIMIZER BRACKET: DX 0.000438758 0.000399832 DU -2.21562 1.83982 DUDX -10093.5 -1.90875 9205.98 LINE MINIMIZER REDUCING GRADIENT FROM 10236 TO 10.236 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 354.7367 1529.5202 3388.0412 489.1717 -37.2059 -1381.0001 0.0000 25491.4278 0.0000 29834.6917 0.0000 29834.6917 29834.6917 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00865811 DU 0 850.905 DUDX -10236 -10236 204358 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 133.1823 1403.6423 2943.9089 436.7223 -37.3138 -1391.3485 0.0000 25495.7105 0.0000 28984.5040 0.0000 28984.5040 28984.5040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000865811 DU 0 0.717263 DUDX -10236 -10236 11874.9 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: 340 131.4634 1404.5449 2942.1944 436.3340 -37.3203 -1391.4566 0.0000 25495.9789 0.0000 28981.7386 0.0000 28981.7386 28981.7386 0.0000 LINE MINIMIZER BRACKET: DX 0.000400493 0.000465319 DU -2.04816 2.76542 DUDX -10236 5.22276 11874.9 LINE MINIMIZER REDUCING GRADIENT FROM 9178.76 TO 9.17876 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 374.0241 1540.2468 3442.2561 491.3769 -37.2986 -1374.5050 0.0000 25489.0289 0.0000 29925.1292 0.0000 29925.1292 29925.1292 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00965382 DU 0 943.391 DUDX -9178.76 -9178.76 203336 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 133.2300 1400.7048 2945.8191 436.6050 -37.3184 -1391.0229 0.0000 25495.2545 0.0000 28983.2721 0.0000 28983.2721 28983.2721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000965382 DU 0 1.53355 DUDX -9178.76 -9178.76 12356.2 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 131.6049 1402.4351 2942.4597 436.3062 -37.3195 -1391.3058 0.0000 25495.6693 0.0000 28979.8500 0.0000 28979.8500 28979.8500 0.0000 LINE MINIMIZER BRACKET: DX 0.000411478 0.000553904 DU -1.88863 3.42218 DUDX -9178.76 -0.135219 12356.2 LINE MINIMIZER REDUCING GRADIENT FROM 9612.98 TO 9.61298 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 316.7578 1543.3391 3337.5303 482.5695 -37.3213 -1368.6397 0.0000 25486.8556 0.0000 29761.0914 0.0000 29761.0914 29761.0914 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00879192 DU 0 781.241 DUDX -9612.98 -9612.98 186101 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 131.7612 1400.6756 2944.1004 436.6091 -37.3199 -1390.4417 0.0000 25494.7565 0.0000 28980.1411 0.0000 28980.1411 28980.1411 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000879192 DU 0 0.291154 DUDX -9612.98 -9612.98 10267.6 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 131.1718 1401.1452 2942.1784 436.3321 -37.3197 -1390.9269 0.0000 25495.2272 0.0000 28977.8081 0.0000 28977.8081 28977.8081 0.0000 LINE MINIMIZER BRACKET: DX 0.000424957 0.000454236 DU -2.04184 2.333 DUDX -9612.98 2.06951 10267.6 LINE MINIMIZER REDUCING GRADIENT FROM 9463.65 TO 9.46365 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 362.1511 1597.0077 3406.6223 499.8447 -37.3172 -1365.3663 0.0000 25484.1723 0.0000 29947.1146 0.0000 29947.1146 29947.1146 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00960492 DU 0 969.307 DUDX -9463.65 -9463.65 210330 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 130.3338 1400.8562 2943.4598 438.1525 -37.3198 -1390.2002 0.0000 25494.0791 0.0000 28979.3613 0.0000 28979.3613 28979.3613 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000960492 DU 0 1.55315 DUDX -9463.65 -9463.65 12700.4 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 130.1649 1400.4812 2941.4847 436.9863 -37.3198 -1390.6661 0.0000 25494.7358 0.0000 28975.8670 0.0000 28975.8670 28975.8670 0.0000 LINE MINIMIZER BRACKET: DX 0.000410162 0.00055033 DU -1.94112 3.49427 DUDX -9463.65 -0.982884 12700.4 LINE MINIMIZER REDUCING GRADIENT FROM 8299.77 TO 8.29977 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: 350 320.5189 1506.3727 3368.5368 502.0216 -37.3336 -1369.5212 0.0000 25485.6549 0.0000 29776.2500 0.0000 29776.2500 29776.2500 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00860827 DU 0 800.383 DUDX -8299.77 -8299.77 193268 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 129.8571 1397.6548 2943.9272 439.4563 -37.3216 -1389.8886 0.0000 25493.7946 0.0000 28977.4798 0.0000 28977.4798 28977.4798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000860827 DU 0 1.61277 DUDX -8299.77 -8299.77 12047.4 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 129.5207 1398.9679 2941.3903 437.8851 -37.3205 -1390.3847 0.0000 25494.3510 0.0000 28974.4097 0.0000 28974.4097 28974.4097 0.0000 LINE MINIMIZER BRACKET: DX 0.000351148 0.000509678 DU -1.45733 3.0701 DUDX -8299.77 -0.251586 12047.4 LINE MINIMIZER REDUCING GRADIENT FROM 6207.1 TO 6.2071 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 339.5000 1477.5012 3372.3371 514.3797 -37.4313 -1368.5598 0.0000 25486.2138 0.0000 29783.9407 0.0000 29783.9407 29783.9407 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0110951 DU 0 809.531 DUDX -6207.1 -6207.1 151291 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 130.2285 1392.9383 2945.4777 441.1926 -37.3320 -1389.6519 0.0000 25493.5001 0.0000 28976.3534 0.0000 28976.3534 28976.3534 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00110951 DU 0 1.9437 DUDX -6207.1 -6207.1 9711.33 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 129.2603 1396.2502 2941.9407 439.0597 -37.3250 -1390.1372 0.0000 25494.0181 0.0000 28973.0668 0.0000 28973.0668 28973.0668 0.0000 LINE MINIMIZER BRACKET: DX 0.000432647 0.000676863 DU -1.34285 3.28655 DUDX -6207.1 -0.258267 9711.33 LINE MINIMIZER REDUCING GRADIENT FROM 6546.96 TO 6.54696 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 295.7113 1433.8623 3244.0659 537.7099 -37.4242 -1380.3220 0.0000 25487.7055 0.0000 29581.3087 0.0000 29581.3087 29581.3087 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00881118 DU 0 608.242 DUDX -6546.96 -6546.96 144054 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 130.4007 1389.5997 2942.6661 445.5175 -37.3357 -1390.2198 0.0000 25493.3563 0.0000 28973.9849 0.0000 28973.9849 28973.9849 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000881118 DU 0 0.918091 DUDX -6546.96 -6546.96 8629.95 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 129.3305 1393.0982 2941.4413 441.7523 -37.3296 -1390.2017 0.0000 25493.7319 0.0000 28971.8228 0.0000 28971.8228 28971.8228 0.0000 LINE MINIMIZER BRACKET: DX 0.00038007 0.000501048 DU -1.24406 2.16215 DUDX -6546.96 0.471554 8629.95 LINE MINIMIZER REDUCING GRADIENT FROM 5094.98 TO 5.09498 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 249.1030 1411.6244 3163.5483 520.7012 -37.4017 -1378.2269 0.0000 25488.8869 0.0000 29418.2352 0.0000 29418.2352 29418.2352 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00968793 DU 0 446.412 DUDX -5094.98 -5094.98 97040.1 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: 360 130.0457 1386.9654 2941.9540 446.8383 -37.3375 -1389.8345 0.0000 25493.2204 0.0000 28971.8518 0.0000 28971.8518 28971.8518 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000968793 DU 0 0.0290443 DUDX -5094.98 -5094.98 5155.21 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 129.3735 1389.8285 2941.0904 444.2024 -37.3335 -1390.0421 0.0000 25493.4769 0.0000 28970.5960 0.0000 28970.5960 28970.5960 0.0000 LINE MINIMIZER BRACKET: DX 0.000481563 0.00048723 DU -1.22681 1.25585 DUDX -5094.98 -0.11869 5155.21 LINE MINIMIZER REDUCING GRADIENT FROM 5464.88 TO 5.46488 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 207.8826 1408.7731 3126.2405 498.8290 -37.3709 -1381.6268 0.0000 25488.3194 0.0000 29311.0468 0.0000 29311.0468 29311.0468 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00788929 DU 0 340.451 DUDX -5464.88 -5464.88 91645.1 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 129.2114 1385.2306 2942.2628 447.6886 -37.3380 -1389.8705 0.0000 25492.9391 0.0000 28970.1242 0.0000 28970.1242 28970.1242 0.0000 LINE MINIMIZER BRACKET: DX 0.000788929 0.00710036 DU -0.4718 340.923 DUDX -5464.88 4268.82 91645.1 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 129.0635 1387.0695 2941.2728 446.1056 -37.3360 -1389.9640 0.0000 25493.1743 0.0000 28969.3856 0.0000 28969.3856 28969.3856 0.0000 LINE MINIMIZER BRACKET: DX 0.000442935 0.000345994 DU -1.21033 0.738528 DUDX -5464.88 -0.118763 4268.82 LINE MINIMIZER REDUCING GRADIENT FROM 5955.3 TO 5.9553 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 203.3710 1410.0392 3098.8126 487.0178 -37.4432 -1379.6699 0.0000 25487.9437 0.0000 29270.0712 0.0000 29270.0712 29270.0712 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00646962 DU 0 300.686 DUDX -5955.3 -5955.3 98738.3 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 128.8911 1383.9256 2941.8087 448.4988 -37.3473 -1389.4823 0.0000 25492.6320 0.0000 28968.9266 0.0000 28968.9266 28968.9266 0.0000 LINE MINIMIZER BRACKET: DX 0.000646962 0.00582266 DU -0.459013 301.145 DUDX -5955.3 4537.22 98738.3 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 128.7589 1385.1367 2941.1608 447.4177 -37.3425 -1389.7055 0.0000 25492.8660 0.0000 28968.2921 0.0000 28968.2921 28968.2921 0.0000 LINE MINIMIZER BRACKET: DX 0.000367224 0.000279738 DU -1.09351 0.634499 DUDX -5955.3 -0.215985 4537.22 LINE MINIMIZER REDUCING GRADIENT FROM 4366.05 TO 4.36605 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 203.3870 1409.5526 3073.3782 488.5619 -37.4326 -1383.9254 0.0000 25487.1591 0.0000 29240.6809 0.0000 29240.6809 29240.6809 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00769356 DU 0 272.389 DUDX -4366.05 -4366.05 75149.4 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 128.9337 1382.8580 2940.7108 450.1341 -37.3518 -1389.5729 0.0000 25492.2791 0.0000 28967.9911 0.0000 28967.9911 28967.9911 0.0000 LINE MINIMIZER BRACKET: DX 0.000769356 0.0069242 DU -0.300967 272.69 DUDX -4366.05 3584.56 75149.4 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: 370 128.6548 1383.7555 2940.5374 448.8712 -37.3476 -1389.6449 0.0000 25492.5432 0.0000 28967.3696 0.0000 28967.3696 28967.3696 0.0000 LINE MINIMIZER BRACKET: DX 0.000422528 0.000346827 DU -0.922539 0.621572 DUDX -4366.05 -0.110166 3584.56 LINE MINIMIZER REDUCING GRADIENT FROM 4203.2 TO 4.2032 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 187.3700 1396.7548 3038.2705 483.0690 -37.3228 -1387.6856 0.0000 25486.2660 0.0000 29166.7219 0.0000 29166.7219 29166.7219 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00704919 DU 0 199.352 DUDX -4203.2 -4203.2 60667.5 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 129.2037 1381.5849 2939.9832 451.1975 -37.3455 -1389.8249 0.0000 25491.9015 0.0000 28966.7006 0.0000 28966.7006 28966.7006 0.0000 LINE MINIMIZER BRACKET: DX 0.000704919 0.00634427 DU -0.669021 200.021 DUDX -4203.2 2304.57 60667.5 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 128.8741 1382.2655 2939.9158 450.3459 -37.3462 -1389.7706 0.0000 25492.1284 0.0000 28966.4129 0.0000 28966.4129 28966.4129 0.0000 LINE MINIMIZER BRACKET: DX 0.000455271 0.000249649 DU -0.956717 0.287697 DUDX -4203.2 0.0192129 2304.57 LINE MINIMIZER REDUCING GRADIENT FROM 4794.16 TO 4.79416 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 170.0103 1396.8674 3011.2117 470.5386 -37.3347 -1388.2427 0.0000 25485.5524 0.0000 29108.6030 0.0000 29108.6030 29108.6030 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00560459 DU 0 142.19 DUDX -4794.16 -4794.16 55517.7 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 129.1649 1380.9455 2939.6655 451.4599 -37.3453 -1389.9325 0.0000 25491.4585 0.0000 28965.4165 0.0000 28965.4165 28965.4165 0.0000 LINE MINIMIZER BRACKET: DX 0.000560459 0.00504413 DU -0.996402 143.187 DUDX -4794.16 1238.56 55517.7 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 129.0359 1381.1661 2939.5831 451.2148 -37.3455 -1389.9050 0.0000 25491.5958 0.0000 28965.3452 0.0000 28965.3452 28965.3452 0.0000 LINE MINIMIZER BRACKET: DX 0.000445394 0.000115065 DU -1.06769 0.0712848 DUDX -4794.16 -0.0751324 1238.56 LINE MINIMIZER REDUCING GRADIENT FROM 4945.88 TO 4.94588 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 154.9498 1394.8641 3001.4438 470.1372 -37.3600 -1389.0224 0.0000 25485.0388 0.0000 29080.0514 0.0000 29080.0514 29080.0514 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00498814 DU 0 114.706 DUDX -4945.88 -4945.88 50938.2 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 128.7012 1380.3563 2939.3955 452.3233 -37.3473 -1390.0866 0.0000 25490.9288 0.0000 28964.2713 0.0000 28964.2713 28964.2713 0.0000 LINE MINIMIZER BRACKET: DX 0.000498814 0.00448932 DU -1.07387 115.78 DUDX -4945.88 640.292 50938.2 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 128.7066 1380.4246 2939.3452 452.1874 -37.3471 -1390.0688 0.0000 25491.0052 0.0000 28964.2530 0.0000 28964.2530 28964.2530 0.0000 LINE MINIMIZER BRACKET: DX 0.00044164 5.71732e-05 DU -1.09213 0.0182564 DUDX -4945.88 -0.062687 640.292 LINE MINIMIZER REDUCING GRADIENT FROM 4970.94 TO 4.97094 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: 380 157.1779 1409.3727 2985.6618 460.4258 -37.3371 -1387.0312 0.0000 25484.6682 0.0000 29072.9380 0.0000 29072.9380 29072.9380 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00459258 DU 0 108.685 DUDX -4970.94 -4970.94 52303.7 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 128.2676 1381.3386 2938.2442 452.4056 -37.3463 -1389.9864 0.0000 25490.3612 0.0000 28963.2845 0.0000 28963.2845 28963.2845 0.0000 LINE MINIMIZER BRACKET: DX 0.000459258 0.00413333 DU -0.968555 109.654 DUDX -4970.94 753.716 52303.7 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 128.2837 1381.1931 2938.3164 452.3692 -37.3465 -1390.0001 0.0000 25490.4459 0.0000 28963.2617 0.0000 28963.2617 28963.2617 0.0000 LINE MINIMIZER BRACKET: DX 0.000398799 6.04594e-05 DU -0.991303 0.022748 DUDX -4970.94 -0.00347154 753.716 LINE MINIMIZER REDUCING GRADIENT FROM 4319.38 TO 4.31938 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 147.9951 1396.0886 2988.3905 458.3277 -37.2966 -1388.6754 0.0000 25484.1674 0.0000 29048.9973 0.0000 29048.9973 29048.9973 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00487373 DU 0 85.7355 DUDX -4319.38 -4319.38 39477.8 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 128.1609 1381.1553 2938.0776 452.4019 -37.3417 -1390.0379 0.0000 25489.8090 0.0000 28962.2252 0.0000 28962.2252 28962.2252 0.0000 LINE MINIMIZER BRACKET: DX 0.000487373 0.00438636 DU -1.03652 86.7721 DUDX -4319.38 65.8876 39477.8 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 128.1523 1381.1439 2938.0489 452.3930 -37.3422 -1390.0358 0.0000 25489.8726 0.0000 28962.2327 0.0000 28962.2327 28962.2327 0.0000 LINE MINIMIZER BRACKET: DX 4.87373e-05 0.00438636 DU -0.00749981 86.7721 DUDX -372.609 65.8876 39477.8 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 128.1593 1381.1534 2938.0725 452.4005 -37.3418 -1390.0376 0.0000 25489.8185 0.0000 28962.2249 0.0000 28962.2249 28962.2249 0.0000 LINE MINIMIZER BRACKET: DX 4.14315e-05 7.30579e-06 DU -0.00777626 0.000276445 DUDX -372.609 0.156865 65.8876 LINE MINIMIZER REDUCING GRADIENT FROM 5572.29 TO 5.57229 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 146.3330 1397.6851 2961.1575 443.9759 -37.2877 -1387.3980 0.0000 25483.8921 0.0000 29008.3580 0.0000 29008.3580 29008.3580 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00356592 DU 0 46.133 DUDX -5572.29 -5572.29 31452.1 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 128.4363 1381.7803 2938.0311 450.7335 -37.3340 -1389.8333 0.0000 25488.9153 0.0000 28960.7293 0.0000 28960.7293 28960.7293 0.0000 LINE MINIMIZER BRACKET: DX 0.00053676 0.00302916 DU -1.49563 47.6286 DUDX -5572.29 -0.788484 31452.1 LINE MINIMIZER REDUCING GRADIENT FROM 6091.92 TO 6.09192 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 143.4926 1396.0107 2965.6251 452.2627 -37.2904 -1389.3204 0.0000 25483.2719 0.0000 29014.0520 0.0000 29014.0520 29014.0520 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00311009 DU 0 53.3227 DUDX -6091.92 -6091.92 40380.2 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: 390 128.7629 1382.2351 2937.1528 450.4150 -37.3286 -1389.9157 0.0000 25488.1655 0.0000 28959.4871 0.0000 28959.4871 28959.4871 0.0000 LINE MINIMIZER BRACKET: DX 0.000407678 0.00270241 DU -1.24224 54.5649 DUDX -6091.92 -1.52437 40380.2 LINE MINIMIZER REDUCING GRADIENT FROM 5725.49 TO 5.72549 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 141.8402 1398.3298 2958.6132 446.9720 -37.3110 -1388.4232 0.0000 25482.9454 0.0000 29002.9664 0.0000 29002.9664 29002.9664 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00315771 DU 0 43.4793 DUDX -5725.49 -5725.49 33294.1 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 128.7551 1383.2616 2936.4274 449.4872 -37.3264 -1389.8357 0.0000 25487.3887 0.0000 28958.1579 0.0000 28958.1579 28958.1579 0.0000 LINE MINIMIZER BRACKET: DX 0.000463699 0.00269401 DU -1.32914 44.8085 DUDX -5725.49 -6.85998 33294.1 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 129.0551 1384.0693 2936.6180 449.0149 -37.3250 -1389.7674 0.0000 25486.9390 0.0000 28958.6038 0.0000 28958.6038 28958.6038 0.0000 LINE MINIMIZER BRACKET: DX 0.000463699 0.000269401 DU -1.32914 0.445861 DUDX -5725.49 -6.85998 3317.37 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 128.7751 1383.3354 2936.4262 449.4378 -37.3262 -1389.8296 0.0000 25487.3437 0.0000 28958.1622 0.0000 28958.1622 28958.1622 0.0000 LINE MINIMIZER BRACKET: DX 0.000463699 2.69401e-05 DU -1.32914 0.00429168 DUDX -5725.49 -6.85998 325.502 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 128.7570 1383.2689 2936.4270 449.4823 -37.3264 -1389.8351 0.0000 25487.3842 0.0000 28958.1579 0.0000 28958.1579 28958.1579 0.0000 LINE MINIMIZER BRACKET: DX 2.69401e-06 2.42461e-05 DU -2.62049e-05 0.00431788 DUDX -6.85998 26.3757 325.502 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 128.7563 1383.2662 2936.4272 449.4841 -37.3264 -1389.8353 0.0000 25487.3858 0.0000 28958.1579 0.0000 28958.1579 28958.1579 0.0000 LINE MINIMIZER BRACKET: DX 9.84083e-07 2.42461e-05 DU -1.23152e-05 0.00431788 DUDX 14.2352 26.3757 325.502 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 128.7570 1383.2689 2936.4270 449.4823 -37.3264 -1389.8351 0.0000 25487.3842 0.0000 28958.1579 0.0000 28958.1579 28958.1579 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7231.82 TO 7.23182 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 138.8195 1390.5619 2955.8720 451.7210 -37.2863 -1391.4959 0.0000 25482.2151 0.0000 28990.4071 0.0000 28990.4071 28990.4071 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024035 DU 0 32.2492 DUDX -7231.82 -7231.82 34074.3 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 128.8136 1383.2075 2936.2606 449.4572 -37.3198 -1390.2511 0.0000 25486.4676 0.0000 28956.6356 0.0000 28956.6356 28956.6356 0.0000 LDB: ============= START OF LOAD BALANCING ============== 8.2542 LDB: ============== END OF LOAD BALANCING =============== 8.25423 LDB: =============== DONE WITH MIGRATION ================ 8.25436 LINE MINIMIZER BRACKET: DX 0.000420876 0.00198262 DU -1.52229 33.7715 DUDX -7231.82 -1.94559 34074.3 LINE MINIMIZER REDUCING GRADIENT FROM 6471.72 TO 6.47172 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 0.0203241 s/step 0.235233 days/ns 88.8359 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 139.1189 1389.4021 2956.3371 450.1012 -37.3221 -1390.4464 0.0000 25481.3884 0.0000 28988.5792 0.0000 28988.5792 28988.5792 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0026018 DU 0 31.9436 DUDX -6471.72 -6471.72 31061.2 PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 128.6943 1383.1491 2936.2782 449.1868 -37.3205 -1390.3875 0.0000 25485.5802 0.0000 28955.1805 0.0000 28955.1805 28955.1805 0.0000 LINE MINIMIZER BRACKET: DX 0.000449035 0.00215276 DU -1.45508 33.3986 DUDX -6471.72 -8.22282 31061.2 PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 128.9173 1383.2878 2936.7961 449.1136 -37.3208 -1390.4378 0.0000 25485.1563 0.0000 28955.5125 0.0000 28955.5125 28955.5125 0.0000 LINE MINIMIZER BRACKET: DX 0.000449035 0.000215276 DU -1.45508 0.331926 DUDX -6471.72 -8.22282 3092.39 PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 128.7084 1383.1581 2936.3151 449.1778 -37.3206 -1390.3929 0.0000 25485.5378 0.0000 28955.1837 0.0000 28955.1837 28955.1837 0.0000 LINE MINIMIZER BRACKET: DX 0.000449035 2.15276e-05 DU -1.45508 0.00315154 DUDX -6471.72 -8.22282 301.782 PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 128.6956 1383.1500 2936.2817 449.1859 -37.3205 -1390.3880 0.0000 25485.5760 0.0000 28955.1806 0.0000 28955.1806 28955.1806 0.0000 LINE MINIMIZER BRACKET: DX 0.000449035 2.15276e-06 DU -1.45508 1.84298e-05 DUDX -6471.72 -8.22282 22.7772 PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 128.6946 1383.1493 2936.2790 449.1866 -37.3205 -1390.3876 0.0000 25485.5791 0.0000 28955.1805 0.0000 28955.1805 28955.1805 0.0000 LINE MINIMIZER BRACKET: DX 5.27347e-07 1.62542e-06 DU -1.90731e-05 3.75029e-05 DUDX -8.22282 -0.629017 22.7772 LINE MINIMIZER REDUCING GRADIENT FROM 7037.89 TO 7.03789 PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 140.3921 1386.4922 2946.4386 455.7334 -37.3693 -1392.2702 0.0000 25480.6610 0.0000 28980.0777 0.0000 28980.0777 28980.0777 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00231623 DU 0 24.8972 DUDX -7037.89 -7037.89 28544.3 PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 128.9667 1382.8602 2935.1835 450.1426 -37.3306 -1390.8494 0.0000 25484.5943 0.0000 28953.5674 0.0000 28953.5674 28953.5674 0.0000 LINE MINIMIZER BRACKET: DX 0.000458242 0.00185799 DU -1.61312 26.5103 DUDX -7037.89 -2.20929 28544.3 LINE MINIMIZER REDUCING GRADIENT FROM 7640.47 TO 7.64047 PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 132.0773 1381.2924 2943.7925 454.3525 -37.3750 -1392.7266 0.0000 25480.0676 0.0000 28961.4808 0.0000 28961.4808 28961.4808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00207334 DU 0 7.9134 DUDX -7640.47 -7640.47 15324 PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 129.1782 1381.6416 2934.6880 451.2638 -37.3460 -1391.5762 0.0000 25483.0688 0.0000 28950.9182 0.0000 28950.9182 28950.9182 0.0000 LINE MINIMIZER BRACKET: DX 0.000691326 0.00138202 DU -2.6492 10.5626 DUDX -7640.47 -17.3475 15324 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: 410 129.3190 1381.4814 2934.9919 451.5218 -37.3490 -1391.7095 0.0000 25482.7658 0.0000 28951.0214 0.0000 28951.0214 28951.0214 0.0000 LINE MINIMIZER BRACKET: DX 0.000691326 0.000138202 DU -2.6492 0.103222 DUDX -7640.47 -17.3475 1510.91 PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 129.1908 1381.6243 2934.7123 451.2891 -37.3463 -1391.5898 0.0000 25483.0385 0.0000 28950.9191 0.0000 28950.9191 28950.9191 0.0000 LINE MINIMIZER BRACKET: DX 0.000691326 1.38202e-05 DU -2.6492 0.000845765 DUDX -7640.47 -17.3475 135.415 PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 129.1796 1381.6397 2934.6906 451.2666 -37.3460 -1391.5777 0.0000 25483.0655 0.0000 28950.9183 0.0000 28950.9183 28950.9183 0.0000 LINE MINIMIZER BRACKET: DX 0.000691326 1.52616e-06 DU -2.6492 7.10581e-05 DUDX -7640.47 -17.3475 -0.478641 PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 129.1782 1381.6416 2934.6880 451.2638 -37.3460 -1391.5762 0.0000 25483.0688 0.0000 28950.9182 0.0000 28950.9182 28950.9182 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 24798.3 TO 24.7983 PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 132.9290 1373.9785 2977.7599 462.0746 -37.3436 -1394.5142 0.0000 25478.8074 0.0000 28993.6917 0.0000 28993.6917 28993.6917 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00135661 DU 0 42.7734 DUDX -24798.3 -24798.3 86475.4 PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 128.8353 1379.0735 2934.0648 452.8675 -37.3459 -1392.3378 0.0000 25482.1171 0.0000 28947.2745 0.0000 28947.2745 28947.2745 0.0000 LINE MINIMIZER BRACKET: DX 0.000298622 0.00105798 DU -3.64366 46.4171 DUDX -24798.3 368.92 86475.4 PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 128.8401 1379.3081 2933.8640 452.6873 -37.3459 -1392.2645 0.0000 25482.2119 0.0000 28947.3009 0.0000 28947.3009 28947.3009 0.0000 LINE MINIMIZER BRACKET: DX 2.98622e-05 0.00105798 DU -0.0264006 46.4171 DUDX -2137.78 368.92 86475.4 PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 128.8356 1379.1077 2934.0316 452.8407 -37.3459 -1392.3270 0.0000 25482.1311 0.0000 28947.2738 0.0000 28947.2738 28947.2738 0.0000 LINE MINIMIZER BRACKET: DX 2.5466e-05 4.39614e-06 DU -0.0271682 0.000767545 DUDX -2137.78 0.134142 368.92 LINE MINIMIZER REDUCING GRADIENT FROM 14841.7 TO 14.8417 PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 139.3180 1373.3575 2990.9264 461.6066 -37.3655 -1394.0787 0.0000 25478.2748 0.0000 29012.0390 0.0000 29012.0390 29012.0390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219565 DU 0 64.7652 DUDX -14841.7 -14841.7 73096.3 PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 128.4944 1377.0091 2934.0754 453.5824 -37.3495 -1392.7280 0.0000 25481.4740 0.0000 28944.5576 0.0000 28944.5576 28944.5576 0.0000 LINE MINIMIZER BRACKET: DX 0.000367481 0.00182817 DU -2.7162 67.4814 DUDX -14841.7 73.7179 73096.3 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: 420 128.4905 1377.1983 2933.8981 453.4950 -37.3492 -1392.6899 0.0000 25481.5395 0.0000 28944.5823 0.0000 28944.5823 28944.5823 0.0000 LINE MINIMIZER BRACKET: DX 3.67481e-05 0.00182817 DU -0.0247594 67.4814 DUDX -1420.56 73.7179 73096.3 PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 128.4936 1377.0278 2934.0559 453.5735 -37.3495 -1392.7242 0.0000 25481.4805 0.0000 28944.5576 0.0000 28944.5576 28944.5576 0.0000 LINE MINIMIZER BRACKET: DX 3.67481e-06 0.00182817 DU -6.12116e-06 67.4814 DUDX -75.7195 73.7179 73096.3 LINE MINIMIZER REDUCING GRADIENT FROM 12634.9 TO 12.6349 PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 139.3062 1372.9318 2984.5198 470.2376 -37.3684 -1396.7239 0.0000 25477.5453 0.0000 29010.4484 0.0000 29010.4484 29010.4484 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250274 DU 0 65.8908 DUDX -12634.9 -12634.9 63555.6 PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 128.4388 1375.1181 2933.0253 455.5093 -37.3529 -1393.4907 0.0000 25480.8308 0.0000 28942.0788 0.0000 28942.0788 28942.0788 0.0000 LINE MINIMIZER BRACKET: DX 0.000405802 0.00209694 DU -2.47877 68.3696 DUDX -12634.9 398.169 63555.6 PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 128.4129 1375.2876 2932.9593 455.3022 -37.3525 -1393.4161 0.0000 25480.8956 0.0000 28942.0890 0.0000 28942.0890 28942.0890 0.0000 LINE MINIMIZER BRACKET: DX 4.05802e-05 0.00209694 DU -0.0101419 68.3696 DUDX -897.841 398.169 63555.6 PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 128.4301 1375.1697 2933.0011 455.4454 -37.3528 -1393.4678 0.0000 25480.8507 0.0000 28942.0764 0.0000 28942.0764 28942.0764 0.0000 LINE MINIMIZER BRACKET: DX 2.81145e-05 1.24657e-05 DU -0.0125782 0.00243634 DUDX -897.841 0.325958 398.169 LINE MINIMIZER REDUCING GRADIENT FROM 11673.7 TO 11.6737 PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 141.1192 1373.6952 2987.1567 464.4201 -37.3974 -1396.3426 0.0000 25476.8510 0.0000 29009.5021 0.0000 29009.5021 29009.5021 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00260521 DU 0 67.4258 DUDX -11673.7 -11673.7 63149.6 PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 128.4898 1373.6881 2932.6085 456.0979 -37.3600 -1394.0317 0.0000 25480.2178 0.0000 28939.7103 0.0000 28939.7103 28939.7103 0.0000 LINE MINIMIZER BRACKET: DX 0.000404909 0.0022003 DU -2.36605 69.7918 DUDX -11673.7 -0.305359 63149.6 LINE MINIMIZER REDUCING GRADIENT FROM 10497.5 TO 10.4975 PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 139.5417 1368.0965 2991.8885 470.3683 -37.3361 -1397.3322 0.0000 25475.9607 0.0000 29011.1874 0.0000 29011.1874 29011.1874 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00280959 DU 0 71.4771 DUDX -10497.5 -10497.5 60307.3 PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 128.5966 1371.8175 2932.1431 457.4478 -37.3569 -1394.6306 0.0000 25479.5851 0.0000 28937.6027 0.0000 28937.6027 28937.6027 0.0000 LINE MINIMIZER BRACKET: DX 0.000410342 0.00239925 DU -2.10766 73.5847 DUDX -10497.5 217.898 60307.3 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: 430 128.5628 1371.9884 2932.0445 457.3014 -37.3572 -1394.5725 0.0000 25479.6483 0.0000 28937.6157 0.0000 28937.6157 28937.6157 0.0000 LINE MINIMIZER BRACKET: DX 4.10342e-05 0.00239925 DU -0.0130153 73.5847 DUDX -850.791 217.898 60307.3 PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 128.5893 1371.8520 2932.1204 457.4178 -37.3569 -1394.6188 0.0000 25479.5981 0.0000 28937.6018 0.0000 28937.6018 28937.6018 0.0000 LINE MINIMIZER BRACKET: DX 3.26791e-05 8.35508e-06 DU -0.0138669 0.00085155 DUDX -850.791 0.39587 217.898 LINE MINIMIZER REDUCING GRADIENT FROM 10892 TO 10.892 PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 133.8901 1366.9785 2974.0089 464.1345 -37.3506 -1395.6260 0.0000 25475.3305 0.0000 28981.3658 0.0000 28981.3658 28981.3658 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00264476 DU 0 43.764 DUDX -10892 -10892 43870 PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 128.2422 1369.7915 2932.2217 458.0626 -37.3562 -1394.9581 0.0000 25478.7373 0.0000 28934.7410 0.0000 28934.7410 28934.7410 0.0000 LINE MINIMIZER BRACKET: DX 0.000524915 0.00211984 DU -2.8608 46.6248 DUDX -10892 -0.186948 43870 LINE MINIMIZER REDUCING GRADIENT FROM 16291 TO 16.291 PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 132.0063 1365.1832 2953.0175 466.9634 -37.3301 -1396.0930 0.0000 25474.3292 0.0000 28958.0766 0.0000 28958.0766 28958.0766 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174832 DU 0 23.3355 DUDX -16291 -16291 42433.3 PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 127.8679 1367.3111 2931.0273 459.9472 -37.3497 -1395.4406 0.0000 25477.5090 0.0000 28930.8723 0.0000 28930.8723 28930.8723 0.0000 LINE MINIMIZER BRACKET: DX 0.000480491 0.00126783 DU -3.86876 27.2043 DUDX -16291 166.483 42433.3 PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 127.8574 1367.5179 2930.9061 459.7395 -37.3504 -1395.3982 0.0000 25477.6314 0.0000 28930.9037 0.0000 28930.9037 28930.9037 0.0000 LINE MINIMIZER BRACKET: DX 4.80491e-05 0.00126783 DU -0.0314181 27.2043 DUDX -1471.64 166.483 42433.3 PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 127.8663 1367.3317 2931.0126 459.9259 -37.3498 -1395.4364 0.0000 25477.5215 0.0000 28930.8719 0.0000 28930.8719 28930.8719 0.0000 LINE MINIMIZER BRACKET: DX 4.31736e-05 4.87552e-06 DU -0.0317857 0.000367651 DUDX -1471.64 0.375829 166.483 LINE MINIMIZER REDUCING GRADIENT FROM 18792.6 TO 18.7926 PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 131.1724 1363.8463 2957.4138 464.7004 -37.3417 -1396.5713 0.0000 25473.1681 0.0000 28956.3881 0.0000 28956.3881 28956.3881 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00150576 DU 0 25.5162 DUDX -18792.6 -18792.6 52582.9 PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 127.6680 1365.3284 2930.4607 460.5828 -37.3483 -1395.9053 0.0000 25476.3604 0.0000 28927.1468 0.0000 28927.1468 28927.1468 0.0000 LINE MINIMIZER BRACKET: DX 0.000395892 0.00110986 DU -3.72511 29.2413 DUDX -18792.6 -5.51169 52582.9 LINE MINIMIZER REDUCING GRADIENT FROM 17046.4 TO 17.0464 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: 440 134.0411 1362.6054 2959.1724 464.1557 -37.2951 -1397.3178 0.0000 25471.8469 0.0000 28957.2086 0.0000 28957.2086 28957.2086 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016527 DU 0 30.0618 DUDX -17046.4 -17046.4 52694.5 PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 127.7059 1363.5815 2930.1289 460.8679 -37.3361 -1396.4161 0.0000 25475.2526 0.0000 28923.7845 0.0000 28923.7845 28923.7845 0.0000 LINE MINIMIZER BRACKET: DX 0.000399772 0.00125293 DU -3.3623 33.4241 DUDX -17046.4 206.666 52694.5 PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 127.6591 1363.7250 2929.9480 460.8227 -37.3373 -1396.3699 0.0000 25475.3629 0.0000 28923.8106 0.0000 28923.8106 28923.8106 0.0000 LINE MINIMIZER BRACKET: DX 3.99772e-05 0.00125293 DU -0.0260926 33.4241 DUDX -1511.58 206.666 52694.5 PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 127.6997 1363.5984 2930.1046 460.8623 -37.3363 -1396.4106 0.0000 25475.2658 0.0000 28923.7840 0.0000 28923.7840 28923.7840 0.0000 LINE MINIMIZER BRACKET: DX 3.51702e-05 4.80707e-06 DU -0.0266232 0.000530595 DUDX -1511.58 0.184941 206.666 LINE MINIMIZER REDUCING GRADIENT FROM 14735.7 TO 14.7357 PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 135.6778 1366.3590 2969.2169 459.1098 -37.2830 -1395.8179 0.0000 25470.8051 0.0000 28968.0676 0.0000 28968.0676 28968.0676 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00190466 DU 0 44.2837 DUDX -14735.7 -14735.7 61115.1 PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 127.8558 1363.1266 2929.5991 459.8662 -37.3265 -1396.4521 0.0000 25474.3862 0.0000 28921.0552 0.0000 28921.0552 28921.0552 0.0000 LINE MINIMIZER BRACKET: DX 0.000369432 0.00153522 DU -2.72873 47.0124 DUDX -14735.7 -20.0305 61115.1 PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 128.1171 1363.0731 2930.5347 459.5451 -37.3224 -1396.4473 0.0000 25474.0226 0.0000 28921.5230 0.0000 28921.5230 28921.5230 0.0000 LINE MINIMIZER BRACKET: DX 0.000369432 0.000153522 DU -2.72873 0.467745 DUDX -14735.7 -20.0305 6114.54 PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 127.8767 1363.1175 2929.6624 459.8316 -37.3261 -1396.4522 0.0000 25474.3497 0.0000 28921.0596 0.0000 28921.0596 28921.0596 0.0000 LINE MINIMIZER BRACKET: DX 0.000369432 1.53522e-05 DU -2.72873 0.0043672 DUDX -14735.7 -20.0305 593.124 PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 127.8578 1363.1256 2929.6051 459.8627 -37.3265 -1396.4521 0.0000 25474.3826 0.0000 28921.0553 0.0000 28921.0553 28921.0553 0.0000 LINE MINIMIZER BRACKET: DX 0.000369432 1.53522e-06 DU -2.72873 4.84776e-05 DUDX -14735.7 -20.0305 41.2814 PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 127.8562 1363.1264 2929.6003 459.8655 -37.3265 -1396.4521 0.0000 25474.3855 0.0000 28921.0552 0.0000 28921.0552 28921.0552 0.0000 LINE MINIMIZER BRACKET: DX 2.97935e-07 1.23729e-06 DU -5.24644e-07 4.90022e-05 DUDX -20.0305 -8.13204 41.2814 LINE MINIMIZER REDUCING GRADIENT FROM 11612.2 TO 11.6122 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: 450 135.3451 1369.5474 2971.9584 460.1766 -37.2549 -1395.8384 0.0000 25469.7579 0.0000 28973.6922 0.0000 28973.6922 28973.6922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00241174 DU 0 52.6369 DUDX -11612.2 -11612.2 54334.8 PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 127.6631 1363.1169 2928.8799 459.2587 -37.3146 -1396.5002 0.0000 25473.5678 0.0000 28918.6716 0.0000 28918.6716 28918.6716 0.0000 LINE MINIMIZER BRACKET: DX 0.000418777 0.00199296 DU -2.38364 55.0205 DUDX -11612.2 216.657 54334.8 PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 127.6543 1363.0967 2928.7942 459.3068 -37.3158 -1396.4983 0.0000 25473.6492 0.0000 28918.6871 0.0000 28918.6871 28918.6871 0.0000 LINE MINIMIZER BRACKET: DX 4.18777e-05 0.00199296 DU -0.0155035 55.0205 DUDX -961.871 216.657 54334.8 PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 127.6610 1363.1128 2928.8614 459.2674 -37.3148 -1396.4999 0.0000 25473.5828 0.0000 28918.6707 0.0000 28918.6707 28918.6707 0.0000 LINE MINIMIZER BRACKET: DX 3.41475e-05 7.7301e-06 DU -0.0164201 0.000916561 DUDX -961.871 -0.772007 216.657 LINE MINIMIZER REDUCING GRADIENT FROM 11497.4 TO 11.4974 PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 136.5893 1374.5647 2977.6424 452.1373 -37.2675 -1393.2024 0.0000 25468.9371 0.0000 28979.4010 0.0000 28979.4010 28979.4010 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00243089 DU 0 60.7303 DUDX -11497.4 -11497.4 61237.6 PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 127.4834 1363.7060 2928.4341 457.4466 -37.3079 -1396.1340 0.0000 25472.8368 0.0000 28916.4649 0.0000 28916.4649 28916.4649 0.0000 LINE MINIMIZER BRACKET: DX 0.00038307 0.00204782 DU -2.20576 62.936 DUDX -11497.4 -7.06297 61237.6 LINE MINIMIZER REDUCING GRADIENT FROM 9110.14 TO 9.11014 PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 140.1751 1372.8923 2993.8620 459.0121 -37.1804 -1394.0543 0.0000 25467.7805 0.0000 29002.4872 0.0000 29002.4872 29002.4872 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00306368 DU 0 86.0223 DUDX -9110.14 -9110.14 64023.1 PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 127.4216 1363.5920 2927.9145 456.9804 -37.2927 -1396.0211 0.0000 25472.2052 0.0000 28914.7998 0.0000 28914.7998 28914.7998 0.0000 LINE MINIMIZER BRACKET: DX 0.000375261 0.00268842 DU -1.66512 87.6874 DUDX -9110.14 229.165 64023.1 PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 127.4075 1363.5879 2927.8548 457.0187 -37.2943 -1396.0342 0.0000 25472.2683 0.0000 28914.8088 0.0000 28914.8088 28914.8088 0.0000 LINE MINIMIZER BRACKET: DX 3.75261e-05 0.00268842 DU -0.00894912 87.6874 DUDX -702.086 229.165 64023.1 PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 127.4177 1363.5906 2927.8976 456.9896 -37.2931 -1396.0243 0.0000 25472.2207 0.0000 28914.7988 0.0000 28914.7988 28914.7988 0.0000 LINE MINIMIZER BRACKET: DX 2.83314e-05 9.19471e-06 DU -0.00996687 0.00101776 DUDX -702.086 1.07953 229.165 LINE MINIMIZER REDUCING GRADIENT FROM 7057.11 TO 7.05711 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: 460 144.1309 1377.8058 3019.9045 453.3167 -37.1783 -1392.4721 0.0000 25466.7986 0.0000 29032.3061 0.0000 29032.3061 29032.3061 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00393829 DU 0 117.507 DUDX -7057.11 -7057.11 66278.4 PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 127.3836 1363.8188 2927.8403 455.8514 -37.2820 -1395.8050 0.0000 25471.6674 0.0000 28913.4746 0.0000 28913.4746 28913.4746 0.0000 LINE MINIMIZER BRACKET: DX 0.000393829 0.00354446 DU -1.32418 118.832 DUDX -7057.11 338.347 66278.4 PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 127.3699 1363.7841 2927.7531 455.9575 -37.2831 -1395.8283 0.0000 25471.7226 0.0000 28913.4758 0.0000 28913.4758 28913.4758 0.0000 LINE MINIMIZER BRACKET: DX 3.93829e-05 0.00354446 DU -0.00124539 118.832 DUDX -402.423 338.347 66278.4 PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 127.3769 1363.8026 2927.7979 455.8997 -37.2825 -1395.8157 0.0000 25471.6926 0.0000 28913.4715 0.0000 28913.4715 28913.4715 0.0000 LINE MINIMIZER BRACKET: DX 2.13746e-05 1.80084e-05 DU -0.0043164 0.00307101 DUDX -402.423 -0.402659 338.347 LINE MINIMIZER REDUCING GRADIENT FROM 6004.54 TO 6.00454 PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 144.4090 1379.6431 3016.0622 459.4469 -37.1647 -1395.6331 0.0000 25465.6178 0.0000 29032.3811 0.0000 29032.3811 29032.3811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00460251 DU 0 118.91 DUDX -6004.54 -6004.54 56448.5 PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 127.2631 1364.1273 2927.4385 455.5353 -37.2711 -1395.9463 0.0000 25471.0738 0.0000 28912.2208 0.0000 28912.2208 28912.2208 0.0000 LINE MINIMIZER BRACKET: DX 0.000460251 0.00414226 DU -1.25078 120.16 DUDX -6004.54 563.176 56448.5 PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 127.2564 1364.0824 2927.3780 455.5645 -37.2722 -1395.9347 0.0000 25471.1356 0.0000 28912.2099 0.0000 28912.2099 28912.2099 0.0000 LINE MINIMIZER BRACKET: DX 0.000414226 4.60251e-05 DU -1.26159 0.0108143 DUDX -6004.54 -91.4805 563.176 PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 127.2571 1364.0885 2927.3852 455.5603 -37.2721 -1395.9363 0.0000 25471.1269 0.0000 28912.2096 0.0000 28912.2096 28912.2096 0.0000 LINE MINIMIZER BRACKET: DX 6.44884e-06 3.95762e-05 DU -0.000337523 0.0111518 DUDX -91.4805 0.287242 563.176 LINE MINIMIZER REDUCING GRADIENT FROM 6243.29 TO 6.24329 PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 141.9204 1388.2283 3007.9378 450.4292 -37.1622 -1395.0386 0.0000 25464.5537 0.0000 29020.8686 0.0000 29020.8686 29020.8686 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00439645 DU 0 108.659 DUDX -6243.29 -6243.29 55321.6 PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 127.0561 1365.1998 2927.0632 454.3158 -37.2614 -1395.9972 0.0000 25470.4520 0.0000 28910.8284 0.0000 28910.8284 28910.8284 0.0000 LINE MINIMIZER BRACKET: DX 0.000443309 0.00395314 DU -1.38124 110.04 DUDX -6243.29 15.5372 55321.6 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: 470 127.0592 1365.0753 2927.0099 454.4329 -37.2624 -1395.9926 0.0000 25470.5193 0.0000 28910.8415 0.0000 28910.8415 28910.8415 0.0000 LINE MINIMIZER BRACKET: DX 4.43309e-05 0.00395314 DU -0.0131435 110.04 DUDX -611.188 15.5372 55321.6 PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 127.0562 1365.1873 2927.0570 454.3274 -37.2615 -1395.9968 0.0000 25470.4587 0.0000 28910.8284 0.0000 28910.8284 28910.8284 0.0000 LINE MINIMIZER BRACKET: DX 4.43309e-06 0.00395314 DU -5.89428e-05 110.04 DUDX -47.1408 15.5372 55321.6 PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 127.0561 1365.1965 2927.0616 454.3189 -37.2614 -1395.9971 0.0000 25470.4537 0.0000 28910.8283 0.0000 28910.8283 28910.8283 0.0000 LINE MINIMIZER BRACKET: DX 3.23868e-06 1.19441e-06 DU -0.000132271 7.33284e-05 DUDX -47.1408 -1.35044 15.5372 LINE MINIMIZER REDUCING GRADIENT FROM 6480.12 TO 6.48012 PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 140.8212 1387.9134 3010.0141 453.5595 -37.1034 -1396.5558 0.0000 25463.6411 0.0000 29022.2901 0.0000 29022.2901 29022.2901 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421488 DU 0 111.462 DUDX -6480.12 -6480.12 58055.6 PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 126.8957 1366.2253 2926.5760 453.5299 -37.2460 -1396.2107 0.0000 25469.7597 0.0000 28909.5298 0.0000 28909.5298 28909.5298 0.0000 LINE MINIMIZER BRACKET: DX 0.000421488 0.00379339 DU -1.29847 112.76 DUDX -6480.12 312.857 58055.6 PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 126.8964 1366.1101 2926.5323 453.6016 -37.2476 -1396.1909 0.0000 25469.8290 0.0000 28909.5309 0.0000 28909.5309 28909.5309 0.0000 LINE MINIMIZER BRACKET: DX 4.21488e-05 0.00379339 DU -0.00104127 112.76 DUDX -364.427 312.857 58055.6 PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 126.8956 1366.1716 2926.5532 453.5629 -37.2467 -1396.2016 0.0000 25469.7919 0.0000 28909.5268 0.0000 28909.5268 28909.5268 0.0000 LINE MINIMIZER BRACKET: DX 2.26167e-05 1.95321e-05 DU -0.0040627 0.00302143 DUDX -364.427 -0.918242 312.857 LINE MINIMIZER REDUCING GRADIENT FROM 6489.69 TO 6.48969 PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 143.2554 1384.7528 3007.0723 452.6928 -37.1433 -1393.6777 0.0000 25463.2362 0.0000 29020.1886 0.0000 29020.1886 29020.1886 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00419532 DU 0 110.662 DUDX -6489.69 -6489.69 58978.8 PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 126.8346 1366.7885 2926.0034 452.7793 -37.2368 -1396.1107 0.0000 25469.1226 0.0000 28908.1808 0.0000 28908.1808 28908.1808 0.0000 LINE MINIMIZER BRACKET: DX 0.000419532 0.00377579 DU -1.34594 112.008 DUDX -6489.69 79.9877 58978.8 PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 126.8238 1366.7143 2925.9723 452.8507 -37.2378 -1396.1214 0.0000 25469.1894 0.0000 28908.1913 0.0000 28908.1913 28908.1913 0.0000 LINE MINIMIZER BRACKET: DX 4.19532e-05 0.00377579 DU -0.010484 112.008 DUDX -578.3 79.9877 58978.8 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: 480 126.8331 1366.7793 2925.9986 452.7879 -37.2369 -1396.1120 0.0000 25469.1308 0.0000 28908.1807 0.0000 28908.1807 28908.1807 0.0000 LINE MINIMIZER BRACKET: DX 3.6867e-05 5.08624e-06 DU -0.0106261 0.000142117 DUDX -578.3 0.168477 79.9877 LINE MINIMIZER REDUCING GRADIENT FROM 6057.56 TO 6.05756 PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 142.9830 1365.3147 3011.5713 469.1551 -37.1163 -1395.8503 0.0000 25462.5221 0.0000 29018.5795 0.0000 29018.5795 29018.5795 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00449332 DU 0 110.399 DUDX -6057.56 -6057.56 54030 PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 126.9055 1365.4322 2925.8329 453.7243 -37.2253 -1396.2464 0.0000 25468.4558 0.0000 28906.8788 0.0000 28906.8788 28906.8788 0.0000 LINE MINIMIZER BRACKET: DX 0.000449332 0.00404399 DU -1.30188 111.701 DUDX -6057.56 257.348 54030 PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 126.8829 1365.5550 2925.7579 453.6236 -37.2265 -1396.2346 0.0000 25468.5231 0.0000 28906.8814 0.0000 28906.8814 28906.8814 0.0000 LINE MINIMIZER BRACKET: DX 4.49332e-05 0.00404399 DU -0.00253381 111.701 DUDX -372.195 257.348 54030 PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 126.8958 1365.4823 2925.7997 453.6828 -37.2258 -1396.2416 0.0000 25468.4833 0.0000 28906.8764 0.0000 28906.8764 28906.8764 0.0000 LINE MINIMIZER BRACKET: DX 2.65047e-05 1.84285e-05 DU -0.00496382 0.00243001 DUDX -372.195 -0.771997 257.348 LINE MINIMIZER REDUCING GRADIENT FROM 6966.43 TO 6.96643 PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 142.0658 1363.5099 3002.0642 462.7984 -37.1768 -1393.8089 0.0000 25462.1868 0.0000 29001.6394 0.0000 29001.6394 29001.6394 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00391655 DU 0 94.763 DUDX -6966.43 -6966.43 55013.5 PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 126.9836 1363.9258 2926.0291 454.0134 -37.2209 -1396.1410 0.0000 25467.7632 0.0000 28905.3532 0.0000 28905.3532 28905.3532 0.0000 LINE MINIMIZER BRACKET: DX 0.000437783 0.00347876 DU -1.52318 96.2861 DUDX -6966.43 12.9249 55013.5 PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 126.9566 1364.0663 2925.9118 453.9725 -37.2214 -1396.1530 0.0000 25467.8350 0.0000 28905.3679 0.0000 28905.3679 28905.3679 0.0000 LINE MINIMIZER BRACKET: DX 4.37783e-05 0.00347876 DU -0.014711 96.2861 DUDX -686.111 12.9249 55013.5 PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 126.9807 1363.9397 2926.0164 454.0092 -37.2209 -1396.1422 0.0000 25467.7703 0.0000 28905.3532 0.0000 28905.3532 28905.3532 0.0000 LINE MINIMIZER BRACKET: DX 4.37783e-06 0.00347876 DU -1.16483e-06 96.2861 DUDX -56.9854 12.9249 55013.5 LINE MINIMIZER REDUCING GRADIENT FROM 7139.27 TO 7.13927 PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 140.3721 1359.5880 2994.3382 471.5985 -37.1663 -1395.9749 0.0000 25461.4809 0.0000 28994.2365 0.0000 28994.2365 28994.2365 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0037462 DU 0 88.8833 DUDX -7139.27 -7139.27 53630.4 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: 490 127.0172 1362.2120 2925.7005 455.3904 -37.2152 -1396.2865 0.0000 25467.0263 0.0000 28903.8447 0.0000 28903.8447 28903.8447 0.0000 LINE MINIMIZER BRACKET: DX 0.000433252 0.00331295 DU -1.50847 90.3918 DUDX -7139.27 169.751 53630.4 PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 126.9958 1362.3705 2925.6315 455.2446 -37.2158 -1396.2740 0.0000 25467.1004 0.0000 28903.8531 0.0000 28903.8531 28903.8531 0.0000 LINE MINIMIZER BRACKET: DX 4.33252e-05 0.00331295 DU -0.00836488 90.3918 DUDX -559.122 169.751 53630.4 PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 127.0119 1362.2488 2925.6823 455.3561 -37.2153 -1396.2836 0.0000 25467.0436 0.0000 28903.8438 0.0000 28903.8438 28903.8438 0.0000 LINE MINIMIZER BRACKET: DX 3.31901e-05 1.01351e-05 DU -0.00926321 0.000898329 DUDX -559.122 -0.695383 169.751 LINE MINIMIZER REDUCING GRADIENT FROM 7296 TO 7.296 PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 138.2636 1367.8775 2988.7428 466.3819 -37.1942 -1396.2026 0.0000 25460.8990 0.0000 28988.7681 0.0000 28988.7681 28988.7681 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00353686 DU 0 84.9242 DUDX -7296 -7296 55137.4 PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 126.8658 1361.6709 2925.1219 456.0002 -37.2134 -1396.4203 0.0000 25466.3110 0.0000 28902.3361 0.0000 28902.3361 28902.3361 0.0000 LINE MINIMIZER BRACKET: DX 0.000412124 0.00312473 DU -1.50771 86.4319 DUDX -7296 -13.416 55137.4 PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 127.0112 1361.4498 2926.0875 456.6010 -37.2119 -1396.4986 0.0000 25465.7584 0.0000 28903.1974 0.0000 28903.1974 28903.1974 0.0000 LINE MINIMIZER BRACKET: DX 0.000412124 0.000312473 DU -1.50771 0.861253 DUDX -7296 -13.416 5528.13 PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 126.8704 1361.6404 2925.1644 456.0559 -37.2133 -1396.4291 0.0000 25466.2557 0.0000 28902.3443 0.0000 28902.3443 28902.3443 0.0000 LINE MINIMIZER BRACKET: DX 0.000412124 3.12473e-05 DU -1.50771 0.00821486 DUDX -7296 -13.416 540.184 PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 126.8662 1361.6678 2925.1256 456.0057 -37.2134 -1396.4212 0.0000 25466.3055 0.0000 28902.3362 0.0000 28902.3362 28902.3362 0.0000 LINE MINIMIZER BRACKET: DX 0.000412124 3.12473e-06 DU -1.50771 4.5462e-05 DUDX -7296 -13.416 41.9376 PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 126.8659 1361.6702 2925.1228 456.0015 -37.2134 -1396.4205 0.0000 25466.3096 0.0000 28902.3360 0.0000 28902.3360 28902.3360 0.0000 LINE MINIMIZER BRACKET: DX 7.49531e-07 2.3752e-06 DU -9.94045e-05 0.000144866 DUDX -13.416 -0.138482 41.9376 LINE MINIMIZER REDUCING GRADIENT FROM 7045.54 TO 7.04554 PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 137.2287 1361.0226 2987.9841 470.7294 -37.1741 -1395.5957 0.0000 25459.9684 0.0000 28984.1634 0.0000 28984.1634 28984.1634 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00354393 DU 0 81.8274 DUDX -7045.54 -7045.54 52313.7 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 0.0199834 s/step 0.231289 days/ns 88.8359 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500 126.7074 1360.4504 2924.7908 457.0813 -37.2094 -1396.4614 0.0000 25465.5520 0.0000 28900.9111 0.0000 28900.9111 28900.9111 0.0000 LINE MINIMIZER BRACKET: DX 0.000414285 0.00312965 DU -1.42497 83.2524 DUDX -7045.54 161.416 52313.7 PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 126.7070 1360.5589 2924.7290 456.9656 -37.2098 -1396.4590 0.0000 25465.6275 0.0000 28900.9193 0.0000 28900.9193 28900.9193 0.0000 LINE MINIMIZER BRACKET: DX 4.14285e-05 0.00312965 DU -0.00820363 83.2524 DUDX -557.411 161.416 52313.7 PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 126.7070 1360.4745 2924.7751 457.0552 -37.2095 -1396.4609 0.0000 25465.5689 0.0000 28900.9103 0.0000 28900.9103 28900.9103 0.0000 LINE MINIMIZER BRACKET: DX 3.21261e-05 9.30241e-06 DU -0.00896611 0.000762479 DUDX -557.411 0.0658099 161.416 LINE MINIMIZER REDUCING GRADIENT FROM 6673.84 TO 6.67384 PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 139.8363 1354.9569 2996.0825 471.6958 -37.2272 -1394.8026 0.0000 25459.1417 0.0000 28989.6834 0.0000 28989.6834 28989.6834 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00359057 DU 0 88.7731 DUDX -6673.84 -6673.84 55821.9 PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 126.5828 1358.8498 2924.9211 458.0235 -37.2119 -1396.3994 0.0000 25464.8713 0.0000 28899.6372 0.0000 28899.6372 28899.6372 0.0000 LINE MINIMIZER BRACKET: DX 0.000381601 0.00320897 DU -1.27309 90.0462 DUDX -6673.84 6.47041 55821.9 LINE MINIMIZER REDUCING GRADIENT FROM 5671.26 TO 5.67126 PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 138.0247 1352.0358 2990.3770 476.7809 -37.2057 -1393.7250 0.0000 25458.3238 0.0000 28984.6115 0.0000 28984.6115 28984.6115 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00401201 DU 0 84.9743 DUDX -5671.26 -5671.26 47216.3 PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 126.4090 1357.2531 2924.6771 459.4006 -37.2117 -1396.2286 0.0000 25464.1660 0.0000 28898.4655 0.0000 28898.4655 28898.4655 0.0000 LINE MINIMIZER BRACKET: DX 0.00042369 0.00358832 DU -1.17174 86.146 DUDX -5671.26 135.987 47216.3 PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 126.4118 1357.4035 2924.6224 459.2564 -37.2117 -1396.2468 0.0000 25464.2364 0.0000 28898.4720 0.0000 28898.4720 28898.4720 0.0000 LINE MINIMIZER BRACKET: DX 4.2369e-05 0.00358832 DU -0.00650867 86.146 DUDX -443.266 135.987 47216.3 PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 126.4094 1357.2882 2924.6627 459.3666 -37.2117 -1396.2329 0.0000 25464.1825 0.0000 28898.4648 0.0000 28898.4648 28898.4648 0.0000 LINE MINIMIZER BRACKET: DX 3.24216e-05 9.94736e-06 DU -0.00717025 0.000661582 DUDX -443.266 0.0338368 135.987 LINE MINIMIZER REDUCING GRADIENT FROM 5534.06 TO 5.53406 PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 135.2082 1346.0376 2983.4615 473.7412 -37.2332 -1391.6604 0.0000 25457.7081 0.0000 28967.2631 0.0000 28967.2631 28967.2631 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00392275 DU 0 68.7983 DUDX -5534.06 -5534.06 40449.6 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: 510 126.2662 1355.1568 2924.8048 460.5496 -37.2148 -1395.7939 0.0000 25463.3912 0.0000 28897.1601 0.0000 28897.1601 28897.1601 0.0000 LINE MINIMIZER BRACKET: DX 0.000470448 0.0034523 DU -1.30476 70.1031 DUDX -5534.06 -7.35898 40449.6 PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 126.3683 1353.7286 2926.1085 461.5111 -37.2169 -1395.4530 0.0000 25462.8131 0.0000 28897.8598 0.0000 28897.8598 28897.8598 0.0000 LINE MINIMIZER BRACKET: DX 0.000470448 0.00034523 DU -1.30476 0.699737 DUDX -5534.06 -7.35898 4062.3 PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 126.2685 1355.0088 2924.8894 460.6422 -37.2150 -1395.7605 0.0000 25463.3332 0.0000 28897.1667 0.0000 28897.1667 28897.1667 0.0000 LINE MINIMIZER BRACKET: DX 0.000470448 3.4523e-05 DU -1.30476 0.00667508 DUDX -5534.06 -7.35898 399.223 PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 126.2664 1355.1420 2924.8128 460.5588 -37.2148 -1395.7905 0.0000 25463.3854 0.0000 28897.1601 0.0000 28897.1601 28897.1601 0.0000 LINE MINIMIZER BRACKET: DX 0.000470448 3.4523e-06 DU -1.30476 5.46176e-05 DUDX -5534.06 -7.35898 33.2949 PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 126.2663 1355.1545 2924.8061 460.5510 -37.2148 -1395.7933 0.0000 25463.3903 0.0000 28897.1600 0.0000 28897.1600 28897.1600 0.0000 LINE MINIMIZER BRACKET: DX 5.48011e-07 2.90429e-06 DU -3.39134e-05 8.8531e-05 DUDX -7.35898 -0.905525 33.2949 LINE MINIMIZER REDUCING GRADIENT FROM 7782.3 TO 7.7823 PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 132.5267 1345.8250 2956.7705 475.1225 -37.2200 -1393.9647 0.0000 25456.8775 0.0000 28935.9374 0.0000 28935.9374 28935.9374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00270985 DU 0 38.7773 DUDX -7782.3 -7782.3 35903 PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 126.1783 1352.6397 2924.4886 462.6240 -37.2164 -1395.6052 0.0000 25462.2237 0.0000 28895.3327 0.0000 28895.3327 28895.3327 0.0000 LINE MINIMIZER BRACKET: DX 0.000477294 0.00223255 DU -1.82734 40.6047 DUDX -7782.3 118.085 35903 PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 126.1642 1352.8745 2924.4027 462.4072 -37.2162 -1395.6266 0.0000 25462.3400 0.0000 28895.3458 0.0000 28895.3458 28895.3458 0.0000 LINE MINIMIZER BRACKET: DX 4.77294e-05 0.00223255 DU -0.0131198 40.6047 DUDX -669.4 118.085 35903 PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 126.1758 1352.6748 2924.4740 462.5913 -37.2164 -1395.6085 0.0000 25462.2411 0.0000 28895.3322 0.0000 28895.3322 28895.3322 0.0000 LINE MINIMIZER BRACKET: DX 4.05581e-05 7.17127e-06 DU -0.0135899 0.00047006 DUDX -669.4 -0.180314 118.085 LINE MINIMIZER REDUCING GRADIENT FROM 9543.62 TO 9.54362 PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 131.6834 1347.7113 2948.9513 469.0232 -37.2278 -1393.0526 0.0000 25455.9187 0.0000 28923.0077 0.0000 28923.0077 28923.0077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021657 DU 0 27.6755 DUDX -9543.62 -9543.62 35109.7 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: 520 126.3156 1350.7213 2924.1228 463.5102 -37.2195 -1395.2016 0.0000 25460.8674 0.0000 28893.1162 0.0000 28893.1162 28893.1162 0.0000 LINE MINIMIZER BRACKET: DX 0.000462951 0.00170275 DU -2.21603 29.8915 DUDX -9543.62 -20.4786 35109.7 PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 126.5088 1350.1249 2924.7559 463.9106 -37.2206 -1395.0330 0.0000 25460.3651 0.0000 28893.4117 0.0000 28893.4117 28893.4117 0.0000 LINE MINIMIZER BRACKET: DX 0.000462951 0.000170275 DU -2.21603 0.29549 DUDX -9543.62 -20.4786 3491.96 PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 126.3315 1350.6587 2924.1676 463.5488 -37.2197 -1395.1852 0.0000 25460.8170 0.0000 28893.1188 0.0000 28893.1188 28893.1188 0.0000 LINE MINIMIZER BRACKET: DX 0.000462951 1.70275e-05 DU -2.21603 0.00258396 DUDX -9543.62 -20.4786 330.608 PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 126.3171 1350.7150 2924.1271 463.5141 -37.2196 -1395.1999 0.0000 25460.8623 0.0000 28893.1162 0.0000 28893.1162 28893.1162 0.0000 LINE MINIMIZER BRACKET: DX 1.70275e-06 1.53247e-05 DU -2.63077e-06 0.00258659 DUDX -20.4786 14.6281 330.608 LINE MINIMIZER REDUCING GRADIENT FROM 10497.5 TO 10.4975 PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 131.7337 1344.3674 2951.4473 471.8429 -37.1936 -1394.7009 0.0000 25454.5822 0.0000 28922.0791 0.0000 28922.0791 28922.0791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00193439 DU 0 28.9629 DUDX -10497.5 -10497.5 39895.1 PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 126.5079 1348.6274 2924.0513 464.7725 -37.2149 -1395.2356 0.0000 25459.5467 0.0000 28891.0552 0.0000 28891.0552 28891.0552 0.0000 LINE MINIMIZER BRACKET: DX 0.000398631 0.00153576 DU -2.06096 31.0238 DUDX -10497.5 145.479 39895.1 PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 126.4673 1348.8181 2923.9222 464.6359 -37.2154 -1395.2352 0.0000 25459.6778 0.0000 28891.0706 0.0000 28891.0706 28891.0706 0.0000 LINE MINIMIZER BRACKET: DX 3.98631e-05 0.00153576 DU -0.0153676 31.0238 DUDX -914.596 145.479 39895.1 PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 126.5020 1348.6533 2924.0318 464.7537 -37.2150 -1395.2356 0.0000 25459.5645 0.0000 28891.0548 0.0000 28891.0548 28891.0548 0.0000 LINE MINIMIZER BRACKET: DX 3.44023e-05 5.46079e-06 DU -0.015836 0.000468434 DUDX -914.596 0.338851 145.479 LINE MINIMIZER REDUCING GRADIENT FROM 9845.34 TO 9.84534 PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 131.3291 1348.5883 2950.0377 467.5202 -37.2027 -1392.5488 0.0000 25453.5013 0.0000 28921.2251 0.0000 28921.2251 28921.2251 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0020342 DU 0 30.1703 DUDX -9845.34 -9845.34 39518.3 PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 126.4253 1347.8503 2923.6286 464.8467 -37.2133 -1394.8233 0.0000 25458.3341 0.0000 28889.0485 0.0000 28889.0485 28889.0485 0.0000 LINE MINIMIZER BRACKET: DX 0.000405794 0.00162841 DU -2.0063 32.1766 DUDX -9845.34 -30.2629 39518.3 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: 530 126.5395 1347.6389 2924.2485 464.9483 -37.2125 -1394.6408 0.0000 25457.8433 0.0000 28889.3654 0.0000 28889.3654 28889.3654 0.0000 LINE MINIMIZER BRACKET: DX 0.000405794 0.000162841 DU -2.0063 0.316903 DUDX -9845.34 -30.2629 3922.98 PRESSURE: 531 0 0 0 0 0 0 0 0 0 GPRESSURE: 531 0 0 0 0 0 0 0 0 0 ENERGY: 531 126.4329 1347.8263 2923.6704 464.8552 -37.2132 -1394.8055 0.0000 25458.2850 0.0000 28889.0512 0.0000 28889.0512 28889.0512 0.0000 LINE MINIMIZER BRACKET: DX 0.000405794 1.62841e-05 DU -2.0063 0.00278653 DUDX -9845.34 -30.2629 364.804 PRESSURE: 532 0 0 0 0 0 0 0 0 0 GPRESSURE: 532 0 0 0 0 0 0 0 0 0 ENERGY: 532 126.4260 1347.8479 2923.6326 464.8476 -37.2133 -1394.8216 0.0000 25458.3292 0.0000 28889.0485 0.0000 28889.0485 28889.0485 0.0000 LINE MINIMIZER BRACKET: DX 1.62841e-06 1.46557e-05 DU -9.40675e-06 0.00279594 DUDX -30.2629 9.2411 364.804 LINE MINIMIZER REDUCING GRADIENT FROM 9278.66 TO 9.27866 PRESSURE: 533 0 0 0 0 0 0 0 0 0 GPRESSURE: 533 0 0 0 0 0 0 0 0 0 ENERGY: 533 130.6775 1346.0944 2949.9512 474.2073 -37.1628 -1392.9135 0.0000 25452.1807 0.0000 28923.0348 0.0000 28923.0348 28923.0348 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00211711 DU 0 33.9864 DUDX -9278.66 -9278.66 40899 PRESSURE: 534 0 0 0 0 0 0 0 0 0 GPRESSURE: 534 0 0 0 0 0 0 0 0 0 ENERGY: 534 126.1134 1346.7579 2922.8917 466.1161 -37.2047 -1394.5848 0.0000 25457.1841 0.0000 28887.2738 0.0000 28887.2738 28887.2738 0.0000 LINE MINIMIZER BRACKET: DX 0.000387732 0.00172938 DU -1.77466 35.761 DUDX -9278.66 117.562 40899 PRESSURE: 535 0 0 0 0 0 0 0 0 0 GPRESSURE: 535 0 0 0 0 0 0 0 0 0 ENERGY: 535 126.1227 1346.8514 2922.8509 465.9803 -37.2055 -1394.6107 0.0000 25457.2982 0.0000 28887.2873 0.0000 28887.2873 28887.2873 0.0000 LINE MINIMIZER BRACKET: DX 3.87732e-05 0.00172938 DU -0.0135382 35.761 DUDX -819.482 117.562 40899 PRESSURE: 536 0 0 0 0 0 0 0 0 0 GPRESSURE: 536 0 0 0 0 0 0 0 0 0 ENERGY: 536 126.1143 1346.7695 2922.8852 466.0989 -37.2048 -1394.5881 0.0000 25457.1984 0.0000 28887.2735 0.0000 28887.2735 28887.2735 0.0000 LINE MINIMIZER BRACKET: DX 3.389e-05 4.88323e-06 DU -0.0138545 0.000316348 DUDX -819.482 -0.403604 117.562 LINE MINIMIZER REDUCING GRADIENT FROM 7808.58 TO 7.80858 PRESSURE: 537 0 0 0 0 0 0 0 0 0 GPRESSURE: 537 0 0 0 0 0 0 0 0 0 ENERGY: 537 130.0352 1346.1308 2959.5374 470.2596 -37.1765 -1391.7864 0.0000 25451.1596 0.0000 28928.1598 0.0000 28928.1598 28928.1598 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00245604 DU 0 40.8863 DUDX -7808.58 -7808.58 41064.1 PRESSURE: 538 0 0 0 0 0 0 0 0 0 GPRESSURE: 538 0 0 0 0 0 0 0 0 0 ENERGY: 538 125.6778 1345.9681 2922.9898 466.3195 -37.2008 -1394.2341 0.0000 25456.2176 0.0000 28885.7379 0.0000 28885.7379 28885.7379 0.0000 LINE MINIMIZER BRACKET: DX 0.000392097 0.00206394 DU -1.53562 42.4219 DUDX -7808.58 -16.7013 41064.1 PRESSURE: 539 0 0 0 0 0 0 0 0 0 GPRESSURE: 539 0 0 0 0 0 0 0 0 0 ENERGY: 539 125.6098 1345.6532 2923.9211 466.5032 -37.1987 -1394.0337 0.0000 25455.7039 0.0000 28886.1588 0.0000 28886.1588 28886.1588 0.0000 LINE MINIMIZER BRACKET: DX 0.000392097 0.000206394 DU -1.53562 0.420967 DUDX -7808.58 -16.7013 4096.28 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: 540 125.6660 1345.9333 2923.0557 466.3358 -37.2006 -1394.2145 0.0000 25456.1661 0.0000 28885.7418 0.0000 28885.7418 28885.7418 0.0000 LINE MINIMIZER BRACKET: DX 0.000392097 2.06394e-05 DU -1.53562 0.00391972 DUDX -7808.58 -16.7013 394.358 PRESSURE: 541 0 0 0 0 0 0 0 0 0 GPRESSURE: 541 0 0 0 0 0 0 0 0 0 ENERGY: 541 125.6766 1345.9646 2922.9961 466.3211 -37.2008 -1394.2321 0.0000 25456.2124 0.0000 28885.7379 0.0000 28885.7379 28885.7379 0.0000 LINE MINIMIZER BRACKET: DX 0.000392097 2.06394e-06 DU -1.53562 5.35234e-06 DUDX -7808.58 -16.7013 24.4021 LINE MINIMIZER REDUCING GRADIENT FROM 7256.27 TO 7.25627 PRESSURE: 542 0 0 0 0 0 0 0 0 0 GPRESSURE: 542 0 0 0 0 0 0 0 0 0 ENERGY: 542 129.9994 1341.4272 2957.3013 473.8312 -37.1556 -1391.8482 0.0000 25450.1811 0.0000 28923.7364 0.0000 28923.7364 28923.7364 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00257725 DU 0 37.9985 DUDX -7256.27 -7256.27 36276 PRESSURE: 543 0 0 0 0 0 0 0 0 0 GPRESSURE: 543 0 0 0 0 0 0 0 0 0 ENERGY: 543 125.3351 1344.5041 2923.2015 467.1047 -37.1939 -1393.9318 0.0000 25455.2007 0.0000 28884.2204 0.0000 28884.2204 28884.2204 0.0000 LINE MINIMIZER BRACKET: DX 0.000425027 0.00215223 DU -1.51749 39.516 DUDX -7256.27 108.792 36276 PRESSURE: 544 0 0 0 0 0 0 0 0 0 GPRESSURE: 544 0 0 0 0 0 0 0 0 0 ENERGY: 544 125.3505 1344.6375 2923.0816 467.0182 -37.1946 -1393.9635 0.0000 25455.3016 0.0000 28884.2313 0.0000 28884.2313 28884.2313 0.0000 LINE MINIMIZER BRACKET: DX 4.25027e-05 0.00215223 DU -0.0109354 39.516 DUDX -625.412 108.792 36276 PRESSURE: 545 0 0 0 0 0 0 0 0 0 GPRESSURE: 545 0 0 0 0 0 0 0 0 0 ENERGY: 545 125.3371 1344.5238 2923.1823 467.0917 -37.1940 -1393.9365 0.0000 25455.2156 0.0000 28884.2199 0.0000 28884.2199 28884.2199 0.0000 LINE MINIMIZER BRACKET: DX 3.61872e-05 6.3155e-06 DU -0.0113801 0.000444729 DUDX -625.412 -0.258286 108.792 LINE MINIMIZER REDUCING GRADIENT FROM 7594.49 TO 7.59449 PRESSURE: 546 0 0 0 0 0 0 0 0 0 GPRESSURE: 546 0 0 0 0 0 0 0 0 0 ENERGY: 546 129.6792 1345.9824 2948.5268 471.9174 -37.1605 -1392.8751 0.0000 25449.3379 0.0000 28915.4082 0.0000 28915.4082 28915.4082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00242736 DU 0 31.1882 DUDX -7594.49 -7594.49 33236.9 PRESSURE: 547 0 0 0 0 0 0 0 0 0 GPRESSURE: 547 0 0 0 0 0 0 0 0 0 ENERGY: 547 125.0898 1344.0839 2922.6727 467.5742 -37.1884 -1393.8313 0.0000 25454.1056 0.0000 28882.5065 0.0000 28882.5065 28882.5065 0.0000 LINE MINIMIZER BRACKET: DX 0.000450875 0.00197649 DU -1.71343 32.9017 DUDX -7594.49 -1.93721 33236.9 LINE MINIMIZER REDUCING GRADIENT FROM 8528.36 TO 8.52836 PRESSURE: 548 0 0 0 0 0 0 0 0 0 GPRESSURE: 548 0 0 0 0 0 0 0 0 0 ENERGY: 548 130.0532 1343.8507 2942.0945 475.2320 -37.1375 -1393.9579 0.0000 25448.4021 0.0000 28908.5372 0.0000 28908.5372 28908.5372 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021356 DU 0 26.0307 DUDX -8528.36 -8528.36 32505.3 PRESSURE: 549 0 0 0 0 0 0 0 0 0 GPRESSURE: 549 0 0 0 0 0 0 0 0 0 ENERGY: 549 125.2020 1343.3167 2921.6250 468.7378 -37.1787 -1393.9568 0.0000 25452.9119 0.0000 28880.6579 0.0000 28880.6579 28880.6579 0.0000 LINE MINIMIZER BRACKET: DX 0.000439564 0.00169603 DU -1.84858 27.8792 DUDX -8528.36 108.195 32505.3 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: 550 125.1697 1343.3767 2921.6093 468.6118 -37.1797 -1393.9465 0.0000 25453.0307 0.0000 28880.6720 0.0000 28880.6720 28880.6720 0.0000 LINE MINIMIZER BRACKET: DX 4.39564e-05 0.00169603 DU -0.0140357 27.8792 DUDX -752.197 108.195 32505.3 PRESSURE: 551 0 0 0 0 0 0 0 0 0 GPRESSURE: 551 0 0 0 0 0 0 0 0 0 ENERGY: 551 125.1977 1343.3241 2921.6216 468.7217 -37.1788 -1393.9555 0.0000 25452.9269 0.0000 28880.6576 0.0000 28880.6576 28880.6576 0.0000 LINE MINIMIZER BRACKET: DX 3.8394e-05 5.56234e-06 DU -0.0143671 0.000331478 DUDX -752.197 -0.626328 108.195 LINE MINIMIZER REDUCING GRADIENT FROM 9404.93 TO 9.40493 PRESSURE: 552 0 0 0 0 0 0 0 0 0 GPRESSURE: 552 0 0 0 0 0 0 0 0 0 ENERGY: 552 129.2892 1342.8868 2942.6627 470.0598 -37.1449 -1393.4282 0.0000 25447.5599 0.0000 28901.8853 0.0000 28901.8853 28901.8853 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00190287 DU 0 21.2277 DUDX -9404.93 -9404.93 31722.4 PRESSURE: 553 0 0 0 0 0 0 0 0 0 GPRESSURE: 553 0 0 0 0 0 0 0 0 0 ENERGY: 553 125.2860 1342.5405 2921.5561 468.6530 -37.1718 -1393.9378 0.0000 25451.6783 0.0000 28878.6042 0.0000 28878.6042 28878.6042 0.0000 LINE MINIMIZER BRACKET: DX 0.000435211 0.00146766 DU -2.05339 23.2811 DUDX -9404.93 -19.794 31722.4 PRESSURE: 554 0 0 0 0 0 0 0 0 0 GPRESSURE: 554 0 0 0 0 0 0 0 0 0 ENERGY: 554 125.4281 1342.3677 2922.1862 468.6799 -37.1694 -1393.9183 0.0000 25451.2600 0.0000 28878.8343 0.0000 28878.8343 28878.8343 0.0000 LINE MINIMIZER BRACKET: DX 0.000435211 0.000146766 DU -2.05339 0.230083 DUDX -9404.93 -19.794 3155.06 PRESSURE: 555 0 0 0 0 0 0 0 0 0 GPRESSURE: 555 0 0 0 0 0 0 0 0 0 ENERGY: 555 125.2976 1342.5211 2921.6043 468.6546 -37.1716 -1393.9361 0.0000 25451.6365 0.0000 28878.6063 0.0000 28878.6063 28878.6063 0.0000 LINE MINIMIZER BRACKET: DX 0.000435211 1.46766e-05 DU -2.05339 0.00212907 DUDX -9404.93 -19.794 297.551 PRESSURE: 556 0 0 0 0 0 0 0 0 0 GPRESSURE: 556 0 0 0 0 0 0 0 0 0 ENERGY: 556 125.2871 1342.5385 2921.5608 468.6532 -37.1718 -1393.9376 0.0000 25451.6742 0.0000 28878.6043 0.0000 28878.6043 28878.6043 0.0000 LINE MINIMIZER BRACKET: DX 0.000435211 1.46766e-06 DU -2.05339 0.000115978 DUDX -9404.93 -19.794 11.9391 PRESSURE: 557 0 0 0 0 0 0 0 0 0 GPRESSURE: 557 0 0 0 0 0 0 0 0 0 ENERGY: 557 125.2861 1342.5403 2921.5566 468.6530 -37.1718 -1393.9378 0.0000 25451.6779 0.0000 28878.6042 0.0000 28878.6042 28878.6042 0.0000 LINE MINIMIZER BRACKET: DX 0.000435211 1.46994e-07 DU -2.05339 2.72377e-05 DUDX -9404.93 -19.794 -16.6159 PRESSURE: 558 0 0 0 0 0 0 0 0 0 GPRESSURE: 558 0 0 0 0 0 0 0 0 0 ENERGY: 558 125.2860 1342.5405 2921.5561 468.6530 -37.1718 -1393.9378 0.0000 25451.6783 0.0000 28878.6042 0.0000 28878.6042 28878.6042 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 10382.9 TO 10.3829 PRESSURE: 559 0 0 0 0 0 0 0 0 0 GPRESSURE: 559 0 0 0 0 0 0 0 0 0 ENERGY: 559 132.9915 1344.1164 3082.0844 486.5260 -37.1542 -1393.8517 0.0000 25451.8296 0.0000 29066.5420 0.0000 29066.5420 29066.5420 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00245694 DU 0 187.938 DUDX -10382.9 -10382.9 155579 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: 560 125.0484 1341.9563 2921.5908 469.2685 -37.1700 -1394.0213 0.0000 25451.6912 0.0000 28878.3638 0.0000 28878.3638 28878.3638 0.0000 LINE MINIMIZER BRACKET: DX 0.000245694 0.00221125 DU -0.240426 188.178 DUDX -10382.9 8377.7 155579 PRESSURE: 561 0 0 0 0 0 0 0 0 0 GPRESSURE: 561 0 0 0 0 0 0 0 0 0 ENERGY: 561 125.1277 1342.1984 2921.0874 468.9597 -37.1708 -1393.9865 0.0000 25451.6854 0.0000 28877.9013 0.0000 28877.9013 28877.9013 0.0000 LINE MINIMIZER BRACKET: DX 0.000135695 0.000109999 DU -0.702871 0.462444 DUDX -10382.9 15.3445 8377.7 PRESSURE: 562 0 0 0 0 0 0 0 0 0 GPRESSURE: 562 0 0 0 0 0 0 0 0 0 ENERGY: 562 125.1406 1342.2305 2921.0799 468.9254 -37.1709 -1393.9819 0.0000 25451.6846 0.0000 28877.9081 0.0000 28877.9081 28877.9081 0.0000 LINE MINIMIZER BRACKET: DX 1.35695e-05 0.000109999 DU -0.00679608 0.462444 DUDX -1022.35 15.3445 8377.7 PRESSURE: 563 0 0 0 0 0 0 0 0 0 GPRESSURE: 563 0 0 0 0 0 0 0 0 0 ENERGY: 563 125.1290 1342.2016 2921.0861 468.9563 -37.1708 -1393.9860 0.0000 25451.6853 0.0000 28877.9014 0.0000 28877.9014 28877.9014 0.0000 LINE MINIMIZER BRACKET: DX 1.35695e-06 0.000109999 DU -4.18071e-05 0.462444 DUDX -88.3827 15.3445 8377.7 PRESSURE: 564 0 0 0 0 0 0 0 0 0 GPRESSURE: 564 0 0 0 0 0 0 0 0 0 ENERGY: 564 125.1280 1342.1990 2921.0871 468.9592 -37.1708 -1393.9864 0.0000 25451.6854 0.0000 28877.9014 0.0000 28877.9014 28877.9014 0.0000 LINE MINIMIZER BRACKET: DX 2.25568e-07 0.000109999 DU -3.13158e-05 0.462444 DUDX -1.89732 15.3445 8377.7 LINE MINIMIZER REDUCING GRADIENT FROM 2010.33 TO 2.01033 PRESSURE: 565 0 0 0 0 0 0 0 0 0 GPRESSURE: 565 0 0 0 0 0 0 0 0 0 ENERGY: 565 425.2728 1437.5231 3330.0725 508.4223 -37.2844 -1383.1139 0.0000 25454.3643 0.0000 29735.2568 0.0000 29735.2568 29735.2568 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0208747 DU 0 857.355 DUDX -2010.33 -2010.33 83570.3 PRESSURE: 566 0 0 0 0 0 0 0 0 0 GPRESSURE: 566 0 0 0 0 0 0 0 0 0 ENERGY: 566 126.5510 1340.2354 2925.8000 468.9366 -37.1818 -1393.5139 0.0000 25451.9380 0.0000 28882.7653 0.0000 28882.7653 28882.7653 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00208747 DU 0 4.86392 DUDX -2010.33 -2010.33 6671.83 PRESSURE: 567 0 0 0 0 0 0 0 0 0 GPRESSURE: 567 0 0 0 0 0 0 0 0 0 ENERGY: 567 124.8924 1341.5169 2921.4503 468.8745 -37.1734 -1393.8891 0.0000 25451.7436 0.0000 28877.4153 0.0000 28877.4153 28877.4153 0.0000 LINE MINIMIZER BRACKET: DX 0.000483425 0.00160404 DU -0.486061 5.34998 DUDX -2010.33 -0.499812 6671.83 LINE MINIMIZER REDUCING GRADIENT FROM 2313.61 TO 2.31361 PRESSURE: 568 0 0 0 0 0 0 0 0 0 GPRESSURE: 568 0 0 0 0 0 0 0 0 0 ENERGY: 568 333.1863 1448.7015 3264.4375 503.7289 -37.1977 -1386.6457 0.0000 25455.2458 0.0000 29581.4566 0.0000 29581.4566 29581.4566 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0165543 DU 0 704.041 DUDX -2313.61 -2313.61 87082.7 PRESSURE: 569 0 0 0 0 0 0 0 0 0 GPRESSURE: 569 0 0 0 0 0 0 0 0 0 ENERGY: 569 126.8254 1340.5540 2923.9744 468.7362 -37.1754 -1393.9466 0.0000 25452.0756 0.0000 28881.0435 0.0000 28881.0435 28881.0435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00165543 DU 0 3.6282 DUDX -2313.61 -2313.61 6695.7 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: 570 124.9887 1341.0219 2921.4171 468.7617 -37.1739 -1393.9204 0.0000 25451.8284 0.0000 28876.9236 0.0000 28876.9236 28876.9236 0.0000 LINE MINIMIZER BRACKET: DX 0.000425056 0.00123037 DU -0.491659 4.11986 DUDX -2313.61 0.3427 6695.7 LINE MINIMIZER REDUCING GRADIENT FROM 2114.54 TO 2.11454 PRESSURE: 571 0 0 0 0 0 0 0 0 0 GPRESSURE: 571 0 0 0 0 0 0 0 0 0 ENERGY: 571 228.3445 1421.5453 3130.3480 499.9320 -37.1930 -1396.2815 0.0000 25454.2986 0.0000 29300.9938 0.0000 29300.9938 29300.9938 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0130012 DU 0 424.07 DUDX -2114.54 -2114.54 67166 PRESSURE: 572 0 0 0 0 0 0 0 0 0 GPRESSURE: 572 0 0 0 0 0 0 0 0 0 ENERGY: 572 126.3440 1341.8329 2921.0079 469.3649 -37.1756 -1394.7313 0.0000 25452.0624 0.0000 28878.7051 0.0000 28878.7051 28878.7051 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00130012 DU 0 1.78151 DUDX -2114.54 -2114.54 4854.3 PRESSURE: 573 0 0 0 0 0 0 0 0 0 GPRESSURE: 573 0 0 0 0 0 0 0 0 0 ENERGY: 573 125.1900 1341.0979 2920.7887 468.8853 -37.1744 -1394.1800 0.0000 25451.8991 0.0000 28876.5067 0.0000 28876.5067 28876.5067 0.0000 LINE MINIMIZER BRACKET: DX 0.00039445 0.000905672 DU -0.416987 2.1985 DUDX -2114.54 0.216527 4854.3 LINE MINIMIZER REDUCING GRADIENT FROM 1940.54 TO 1.94054 PRESSURE: 574 0 0 0 0 0 0 0 0 0 GPRESSURE: 574 0 0 0 0 0 0 0 0 0 ENERGY: 574 187.9789 1381.1963 3023.4034 484.0635 -37.2503 -1399.1771 0.0000 25453.4292 0.0000 29093.6440 0.0000 29093.6440 29093.6440 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0106011 DU 0 217.137 DUDX -1940.54 -1940.54 42872.8 PRESSURE: 575 0 0 0 0 0 0 0 0 0 GPRESSURE: 575 0 0 0 0 0 0 0 0 0 ENERGY: 575 125.9932 1340.9644 2920.8119 469.2536 -37.1820 -1395.0563 0.0000 25452.0436 0.0000 28876.8283 0.0000 28876.8283 28876.8283 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00106011 DU 0 0.321672 DUDX -1940.54 -1940.54 2547.46 PRESSURE: 576 0 0 0 0 0 0 0 0 0 GPRESSURE: 576 0 0 0 0 0 0 0 0 0 ENERGY: 576 125.3884 1340.9272 2920.5186 469.0132 -37.1777 -1394.5692 0.0000 25451.9613 0.0000 28876.0619 0.0000 28876.0619 28876.0619 0.0000 LINE MINIMIZER BRACKET: DX 0.000458379 0.000601728 DU -0.444789 0.766461 DUDX -1940.54 -0.0245794 2547.46 LINE MINIMIZER REDUCING GRADIENT FROM 2174.81 TO 2.17481 PRESSURE: 577 0 0 0 0 0 0 0 0 0 GPRESSURE: 577 0 0 0 0 0 0 0 0 0 ENERGY: 577 160.7404 1362.0748 2996.3441 476.5951 -37.2262 -1398.9346 0.0000 25452.9140 0.0000 29012.5076 0.0000 29012.5076 29012.5076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00768627 DU 0 136.446 DUDX -2174.81 -2174.81 37679 PRESSURE: 578 0 0 0 0 0 0 0 0 0 GPRESSURE: 578 0 0 0 0 0 0 0 0 0 ENERGY: 578 125.7156 1340.3132 2921.2642 469.0398 -37.1826 -1395.2796 0.0000 25452.0505 0.0000 28875.9211 0.0000 28875.9211 28875.9211 0.0000 LINE MINIMIZER BRACKET: DX 0.000768627 0.00691764 DU -0.140788 136.587 DUDX -2174.81 1808.57 37679 PRESSURE: 579 0 0 0 0 0 0 0 0 0 GPRESSURE: 579 0 0 0 0 0 0 0 0 0 ENERGY: 579 125.4790 1340.5168 2920.7373 469.0076 -37.1803 -1394.9646 0.0000 25452.0099 0.0000 28875.6055 0.0000 28875.6055 28875.6055 0.0000 LINE MINIMIZER BRACKET: DX 0.000419656 0.000348971 DU -0.456338 0.31555 DUDX -2174.81 -0.134675 1808.57 LINE MINIMIZER REDUCING GRADIENT FROM 1954.82 TO 1.95482 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: 580 154.6304 1355.1671 2967.6123 480.4612 -37.1738 -1399.8296 0.0000 25452.2888 0.0000 28973.1564 0.0000 28973.1564 28973.1564 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00702855 DU 0 97.5508 DUDX -1954.82 -1954.82 29686.6 PRESSURE: 581 0 0 0 0 0 0 0 0 0 GPRESSURE: 581 0 0 0 0 0 0 0 0 0 ENERGY: 581 125.5607 1340.0825 2920.8663 469.6404 -37.1797 -1395.6573 0.0000 25452.0329 0.0000 28875.3458 0.0000 28875.3458 28875.3458 0.0000 LINE MINIMIZER BRACKET: DX 0.000702855 0.00632569 DU -0.259774 97.8106 DUDX -1954.82 1215.58 29686.6 PRESSURE: 582 0 0 0 0 0 0 0 0 0 GPRESSURE: 582 0 0 0 0 0 0 0 0 0 ENERGY: 582 125.4549 1340.1992 2920.6968 469.3843 -37.1800 -1395.3971 0.0000 25452.0239 0.0000 28875.1819 0.0000 28875.1819 28875.1819 0.0000 LINE MINIMIZER BRACKET: DX 0.000433366 0.000269489 DU -0.423586 0.163812 DUDX -1954.82 0.088507 1215.58 LINE MINIMIZER REDUCING GRADIENT FROM 1737.88 TO 1.73788 PRESSURE: 583 0 0 0 0 0 0 0 0 0 GPRESSURE: 583 0 0 0 0 0 0 0 0 0 ENERGY: 583 143.3661 1361.2882 2963.3102 470.2177 -37.1749 -1397.1193 0.0000 25452.1041 0.0000 28955.9922 0.0000 28955.9922 28955.9922 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00657961 DU 0 80.8102 DUDX -1737.88 -1737.88 26296.3 PRESSURE: 584 0 0 0 0 0 0 0 0 0 GPRESSURE: 584 0 0 0 0 0 0 0 0 0 ENERGY: 584 125.3332 1340.9906 2920.4914 469.0220 -37.1795 -1395.7249 0.0000 25452.0278 0.0000 28874.9606 0.0000 28874.9606 28874.9606 0.0000 LINE MINIMIZER BRACKET: DX 0.000657961 0.00592165 DU -0.221352 81.0316 DUDX -1737.88 1065.28 26296.3 PRESSURE: 585 0 0 0 0 0 0 0 0 0 GPRESSURE: 585 0 0 0 0 0 0 0 0 0 ENERGY: 585 125.3293 1340.6554 2920.4527 469.1480 -37.1797 -1395.6044 0.0000 25452.0263 0.0000 28874.8275 0.0000 28874.8275 28874.8275 0.0000 LINE MINIMIZER BRACKET: DX 0.000407939 0.000250022 DU -0.354446 0.133094 DUDX -1737.88 0.00430253 1065.28 LINE MINIMIZER REDUCING GRADIENT FROM 1872.79 TO 1.87279 PRESSURE: 586 0 0 0 0 0 0 0 0 0 GPRESSURE: 586 0 0 0 0 0 0 0 0 0 ENERGY: 586 138.5593 1354.3351 2946.2537 470.3857 -37.1539 -1398.9061 0.0000 25452.0793 0.0000 28925.5532 0.0000 28925.5532 28925.5532 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00531894 DU 0 50.7257 DUDX -1872.79 -1872.79 20926.6 PRESSURE: 587 0 0 0 0 0 0 0 0 0 GPRESSURE: 587 0 0 0 0 0 0 0 0 0 ENERGY: 587 125.2811 1341.0337 2920.3609 468.9651 -37.1772 -1396.0525 0.0000 25452.0281 0.0000 28874.4392 0.0000 28874.4392 28874.4392 0.0000 LINE MINIMIZER BRACKET: DX 0.000531894 0.00478704 DU -0.388322 51.114 DUDX -1872.79 412.515 20926.6 PRESSURE: 588 0 0 0 0 0 0 0 0 0 GPRESSURE: 588 0 0 0 0 0 0 0 0 0 ENERGY: 588 125.2672 1340.9491 2920.3334 468.9931 -37.1776 -1395.9736 0.0000 25452.0276 0.0000 28874.4193 0.0000 28874.4193 28874.4193 0.0000 LINE MINIMIZER BRACKET: DX 0.000435877 9.60161e-05 DU -0.408211 0.0198892 DUDX -1872.79 0.0664279 412.515 LINE MINIMIZER REDUCING GRADIENT FROM 1871.87 TO 1.87187 PRESSURE: 589 0 0 0 0 0 0 0 0 0 GPRESSURE: 589 0 0 0 0 0 0 0 0 0 ENERGY: 589 135.6350 1357.3803 2937.4862 463.6089 -37.1474 -1399.2173 0.0000 25452.0642 0.0000 28909.8098 0.0000 28909.8098 28909.8098 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00471946 DU 0 35.3905 DUDX -1871.87 -1871.87 16880.6 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: 590 125.2664 1341.8552 2920.1808 468.2126 -37.1746 -1396.3910 0.0000 25452.0284 0.0000 28873.9778 0.0000 28873.9778 28873.9778 0.0000 LINE MINIMIZER BRACKET: DX 0.000471946 0.00424752 DU -0.441474 35.832 DUDX -1871.87 0.551748 16880.6 LINE MINIMIZER REDUCING GRADIENT FROM 1874.64 TO 1.87464 PRESSURE: 591 0 0 0 0 0 0 0 0 0 GPRESSURE: 591 0 0 0 0 0 0 0 0 0 ENERGY: 591 134.7427 1357.3575 2940.8128 464.6535 -37.1791 -1400.8664 0.0000 25451.9180 0.0000 28911.4389 0.0000 28911.4389 28911.4389 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00421532 DU 0 37.4611 DUDX -1874.64 -1874.64 19657.4 PRESSURE: 592 0 0 0 0 0 0 0 0 0 GPRESSURE: 592 0 0 0 0 0 0 0 0 0 ENERGY: 592 125.2668 1342.7613 2920.0711 467.6173 -37.1751 -1396.9153 0.0000 25452.0148 0.0000 28873.6409 0.0000 28873.6409 28873.6409 0.0000 LINE MINIMIZER BRACKET: DX 0.000421532 0.00379379 DU -0.336909 37.798 DUDX -1874.64 276.352 19657.4 PRESSURE: 593 0 0 0 0 0 0 0 0 0 GPRESSURE: 593 0 0 0 0 0 0 0 0 0 ENERGY: 593 125.2551 1342.6369 2920.0581 467.6908 -37.1751 -1396.8489 0.0000 25452.0164 0.0000 28873.6333 0.0000 28873.6333 28873.6333 0.0000 LINE MINIMIZER BRACKET: DX 0.00036738 5.41516e-05 DU -0.34448 0.00757108 DUDX -1874.64 0.00484512 276.352 LINE MINIMIZER REDUCING GRADIENT FROM 1592.96 TO 1.59296 PRESSURE: 594 0 0 0 0 0 0 0 0 0 GPRESSURE: 594 0 0 0 0 0 0 0 0 0 ENERGY: 594 134.5279 1353.4205 2935.8510 465.5536 -37.1863 -1400.8757 0.0000 25451.6898 0.0000 28902.9808 0.0000 28902.9808 28902.9808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00441013 DU 0 29.3475 DUDX -1592.96 -1592.96 14914.4 PRESSURE: 595 0 0 0 0 0 0 0 0 0 GPRESSURE: 595 0 0 0 0 0 0 0 0 0 ENERGY: 595 125.2979 1343.2130 2919.9873 467.3005 -37.1762 -1397.3100 0.0000 25451.9817 0.0000 28873.2942 0.0000 28873.2942 28873.2942 0.0000 LINE MINIMIZER BRACKET: DX 0.000441013 0.00396911 DU -0.339167 29.6867 DUDX -1592.96 54.7188 14914.4 PRESSURE: 596 0 0 0 0 0 0 0 0 0 GPRESSURE: 596 0 0 0 0 0 0 0 0 0 ENERGY: 596 125.2848 1343.1504 2919.9778 467.3378 -37.1761 -1397.2645 0.0000 25451.9851 0.0000 28873.2954 0.0000 28873.2954 28873.2954 0.0000 LINE MINIMIZER BRACKET: DX 4.41013e-05 0.00396911 DU -0.00123341 29.6867 DUDX -110.074 54.7188 14914.4 PRESSURE: 597 0 0 0 0 0 0 0 0 0 GPRESSURE: 597 0 0 0 0 0 0 0 0 0 ENERGY: 597 125.2934 1343.1921 2919.9837 467.3128 -37.1762 -1397.2949 0.0000 25451.9828 0.0000 28873.2938 0.0000 28873.2938 28873.2938 0.0000 LINE MINIMIZER BRACKET: DX 2.9509e-05 1.45923e-05 DU -0.00160826 0.000374854 DUDX -110.074 0.191267 54.7188 LINE MINIMIZER REDUCING GRADIENT FROM 1653.76 TO 1.65376 PRESSURE: 598 0 0 0 0 0 0 0 0 0 GPRESSURE: 598 0 0 0 0 0 0 0 0 0 ENERGY: 598 132.7740 1352.7242 2929.3218 464.5207 -37.2077 -1400.0973 0.0000 25451.4820 0.0000 28893.5176 0.0000 28893.5176 28893.5176 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00383494 DU 0 20.2238 DUDX -1653.76 -1653.76 12210.7 PRESSURE: 599 0 0 0 0 0 0 0 0 0 GPRESSURE: 599 0 0 0 0 0 0 0 0 0 ENERGY: 599 125.4250 1343.8599 2919.7284 466.8429 -37.1800 -1397.6822 0.0000 25451.9209 0.0000 28872.9150 0.0000 28872.9150 28872.9150 0.0000 LINE MINIMIZER BRACKET: DX 0.000457758 0.00337719 DU -0.378794 20.6026 DUDX -1653.76 -1.24989 12210.7 LINE MINIMIZER REDUCING GRADIENT FROM 1857.76 TO 1.85776 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 0.0199633 s/step 0.231057 days/ns 88.9688 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 600 129.8179 1349.7186 2927.7103 465.8585 -37.2122 -1400.1702 0.0000 25451.1708 0.0000 28886.8937 0.0000 28886.8937 28886.8937 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314199 DU 0 13.9787 DUDX -1857.76 -1857.76 10741 PRESSURE: 601 0 0 0 0 0 0 0 0 0 GPRESSURE: 601 0 0 0 0 0 0 0 0 0 ENERGY: 601 125.5597 1344.2912 2919.5685 466.5455 -37.1848 -1398.1020 0.0000 25451.8081 0.0000 28872.4862 0.0000 28872.4862 28872.4862 0.0000 LINE MINIMIZER BRACKET: DX 0.000462763 0.00267923 DU -0.42884 14.4075 DUDX -1857.76 4.06793 10741 PRESSURE: 602 0 0 0 0 0 0 0 0 0 GPRESSURE: 602 0 0 0 0 0 0 0 0 0 ENERGY: 602 125.5382 1344.2414 2919.5636 466.5729 -37.1843 -1398.0609 0.0000 25451.8193 0.0000 28872.4902 0.0000 28872.4902 28872.4902 0.0000 LINE MINIMIZER BRACKET: DX 4.62763e-05 0.00267923 DU -0.00408549 14.4075 DUDX -182.028 4.06793 10741 PRESSURE: 603 0 0 0 0 0 0 0 0 0 GPRESSURE: 603 0 0 0 0 0 0 0 0 0 ENERGY: 603 125.5574 1344.2862 2919.5678 466.5482 -37.1847 -1398.0979 0.0000 25451.8092 0.0000 28872.4861 0.0000 28872.4861 28872.4861 0.0000 LINE MINIMIZER BRACKET: DX 4.16487e-05 4.62763e-06 DU -0.00411066 2.51678e-05 DUDX -182.028 -14.5408 4.06793 PRESSURE: 604 0 0 0 0 0 0 0 0 0 GPRESSURE: 604 0 0 0 0 0 0 0 0 0 ENERGY: 604 125.5582 1344.2880 2919.5680 466.5472 -37.1848 -1398.0994 0.0000 25451.8088 0.0000 28872.4861 0.0000 28872.4861 28872.4861 0.0000 LINE MINIMIZER BRACKET: DX 1.68397e-06 2.94366e-06 DU -8.20443e-06 3.33722e-05 DUDX -14.5408 -7.76919 4.06793 PRESSURE: 605 0 0 0 0 0 0 0 0 0 GPRESSURE: 605 0 0 0 0 0 0 0 0 0 ENERGY: 605 125.5585 1344.2887 2919.5681 466.5469 -37.1848 -1398.1000 0.0000 25451.8087 0.0000 28872.4862 0.0000 28872.4862 28872.4862 0.0000 LINE MINIMIZER BRACKET: DX 1.68397e-06 5.98493e-07 DU -8.20443e-06 4.91952e-05 DUDX -14.5408 -7.76919 -5.36252 PRESSURE: 606 0 0 0 0 0 0 0 0 0 GPRESSURE: 606 0 0 0 0 0 0 0 0 0 ENERGY: 606 125.5582 1344.2880 2919.5680 466.5472 -37.1848 -1398.0994 0.0000 25451.8088 0.0000 28872.4861 0.0000 28872.4861 28872.4861 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2390.73 TO 2.39073 PRESSURE: 607 0 0 0 0 0 0 0 0 0 GPRESSURE: 607 0 0 0 0 0 0 0 0 0 ENERGY: 607 129.1083 1349.8173 2925.7709 462.8667 -37.2207 -1399.2906 0.0000 25451.0285 0.0000 28882.0805 0.0000 28882.0805 28882.0805 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00230457 DU 0 9.59434 DUDX -2390.73 -2390.73 10727.3 PRESSURE: 608 0 0 0 0 0 0 0 0 0 GPRESSURE: 608 0 0 0 0 0 0 0 0 0 ENERGY: 608 125.6458 1344.8712 2919.6153 465.7522 -37.1914 -1398.3737 0.0000 25451.6640 0.0000 28871.9835 0.0000 28871.9835 28871.9835 0.0000 LINE MINIMIZER BRACKET: DX 0.000420328 0.00188424 DU -0.502662 10.097 DUDX -2390.73 -1.40455 10727.3 LINE MINIMIZER REDUCING GRADIENT FROM 2368.88 TO 2.36888 PRESSURE: 609 0 0 0 0 0 0 0 0 0 GPRESSURE: 609 0 0 0 0 0 0 0 0 0 ENERGY: 609 127.8537 1351.7261 2926.7124 463.6241 -37.2164 -1399.7114 0.0000 25450.8688 0.0000 28883.8573 0.0000 28883.8573 28883.8573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218571 DU 0 11.8739 DUDX -2368.88 -2368.88 13232 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: 610 125.5438 1345.5905 2919.4344 465.2971 -37.1952 -1398.6212 0.0000 25451.5411 0.0000 28871.5905 0.0000 28871.5905 28871.5905 0.0000 LINE MINIMIZER BRACKET: DX 0.000331844 0.00185386 DU -0.392973 12.2669 DUDX -2368.88 1.10227 13232 LINE MINIMIZER REDUCING GRADIENT FROM 1808.45 TO 1.80845 PRESSURE: 611 0 0 0 0 0 0 0 0 0 GPRESSURE: 611 0 0 0 0 0 0 0 0 0 ENERGY: 611 127.7595 1353.6534 2922.4524 462.8818 -37.2289 -1399.6895 0.0000 25450.7999 0.0000 28880.6287 0.0000 28880.6287 28880.6287 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00266233 DU 0 9.03822 DUDX -1808.45 -1808.45 8628.18 PRESSURE: 612 0 0 0 0 0 0 0 0 0 GPRESSURE: 612 0 0 0 0 0 0 0 0 0 ENERGY: 612 125.3153 1346.6565 2919.0608 464.7754 -37.2011 -1398.8467 0.0000 25451.4103 0.0000 28871.1706 0.0000 28871.1706 28871.1706 0.0000 LINE MINIMIZER BRACKET: DX 0.000462656 0.00219967 DU -0.419921 9.45815 DUDX -1808.45 -6.49048 8628.18 PRESSURE: 613 0 0 0 0 0 0 0 0 0 GPRESSURE: 613 0 0 0 0 0 0 0 0 0 ENERGY: 613 125.2963 1347.2128 2919.0155 464.5425 -37.2039 -1398.9480 0.0000 25451.3483 0.0000 28871.2635 0.0000 28871.2635 28871.2635 0.0000 LINE MINIMIZER BRACKET: DX 0.000462656 0.000219967 DU -0.419921 0.0929161 DUDX -1808.45 -6.49048 851.532 PRESSURE: 614 0 0 0 0 0 0 0 0 0 GPRESSURE: 614 0 0 0 0 0 0 0 0 0 ENERGY: 614 125.3108 1346.7107 2919.0524 464.7517 -37.2014 -1398.8570 0.0000 25451.4040 0.0000 28871.1713 0.0000 28871.1713 28871.1713 0.0000 LINE MINIMIZER BRACKET: DX 0.000462656 2.19967e-05 DU -0.419921 0.000757042 DUDX -1808.45 -6.49048 79.271 PRESSURE: 615 0 0 0 0 0 0 0 0 0 GPRESSURE: 615 0 0 0 0 0 0 0 0 0 ENERGY: 615 125.3148 1346.6619 2919.0599 464.7731 -37.2011 -1398.8477 0.0000 25451.4096 0.0000 28871.1706 0.0000 28871.1706 28871.1706 0.0000 LINE MINIMIZER BRACKET: DX 2.19967e-06 1.97971e-05 DU -1.03842e-05 0.000767426 DUDX -6.49048 2.08521 79.271 PRESSURE: 616 0 0 0 0 0 0 0 0 0 GPRESSURE: 616 0 0 0 0 0 0 0 0 0 ENERGY: 616 125.3149 1346.6611 2919.0601 464.7734 -37.2011 -1398.8475 0.0000 25451.4097 0.0000 28871.1705 0.0000 28871.1705 28871.1705 0.0000 LINE MINIMIZER BRACKET: DX 1.86271e-06 3.36966e-07 DU -3.80589e-05 2.76748e-05 DUDX -6.49048 0.771506 2.08521 LINE MINIMIZER REDUCING GRADIENT FROM 2021.21 TO 2.02121 PRESSURE: 617 0 0 0 0 0 0 0 0 0 GPRESSURE: 617 0 0 0 0 0 0 0 0 0 ENERGY: 617 127.7064 1349.8153 2923.7504 464.9357 -37.2313 -1400.2159 0.0000 25450.6812 0.0000 28879.4418 0.0000 28879.4418 28879.4418 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00224646 DU 0 8.27128 DUDX -2021.21 -2021.21 9408.69 PRESSURE: 618 0 0 0 0 0 0 0 0 0 GPRESSURE: 618 0 0 0 0 0 0 0 0 0 ENERGY: 618 125.3098 1346.9373 2918.8663 464.7057 -37.2065 -1399.1241 0.0000 25451.2787 0.0000 28870.7672 0.0000 28870.7672 28870.7672 0.0000 LINE MINIMIZER BRACKET: DX 0.000398078 0.00184838 DU -0.403291 8.67457 DUDX -2021.21 -4.67499 9408.69 PRESSURE: 619 0 0 0 0 0 0 0 0 0 GPRESSURE: 619 0 0 0 0 0 0 0 0 0 ENERGY: 619 125.3696 1347.1070 2918.9264 464.6884 -37.2090 -1399.2475 0.0000 25451.2182 0.0000 28870.8530 0.0000 28870.8530 28870.8530 0.0000 LINE MINIMIZER BRACKET: DX 0.000398078 0.000184838 DU -0.403291 0.085811 DUDX -2021.21 -4.67499 932.483 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: 620 125.3140 1346.9531 2918.8680 464.7036 -37.2067 -1399.1365 0.0000 25451.2726 0.0000 28870.7680 0.0000 28870.7680 28870.7680 0.0000 LINE MINIMIZER BRACKET: DX 0.000398078 1.84838e-05 DU -0.403291 0.000797284 DUDX -2021.21 -4.67499 89.0131 PRESSURE: 621 0 0 0 0 0 0 0 0 0 GPRESSURE: 621 0 0 0 0 0 0 0 0 0 ENERGY: 621 125.3102 1346.9389 2918.8664 464.7055 -37.2065 -1399.1253 0.0000 25451.2781 0.0000 28870.7673 0.0000 28870.7673 28870.7673 0.0000 LINE MINIMIZER BRACKET: DX 0.000398078 1.84838e-06 DU -0.403291 1.54019e-05 DUDX -2021.21 -4.67499 4.69352 PRESSURE: 622 0 0 0 0 0 0 0 0 0 GPRESSURE: 622 0 0 0 0 0 0 0 0 0 ENERGY: 622 125.3099 1346.9376 2918.8663 464.7056 -37.2065 -1399.1243 0.0000 25451.2785 0.0000 28870.7672 0.0000 28870.7672 28870.7672 0.0000 LINE MINIMIZER BRACKET: DX 3.32158e-07 1.51622e-06 DU -5.45186e-05 6.99204e-05 DUDX -4.67499 -2.99153 4.69352 PRESSURE: 623 0 0 0 0 0 0 0 0 0 GPRESSURE: 623 0 0 0 0 0 0 0 0 0 ENERGY: 623 125.3099 1346.9377 2918.8663 464.7056 -37.2065 -1399.1244 0.0000 25451.2784 0.0000 28870.7671 0.0000 28870.7671 28870.7671 0.0000 LINE MINIMIZER BRACKET: DX 1.51622e-07 1.3646e-06 DU -5.17297e-05 0.00012165 DUDX -2.99153 -2.22298 4.69352 PRESSURE: 624 0 0 0 0 0 0 0 0 0 GPRESSURE: 624 0 0 0 0 0 0 0 0 0 ENERGY: 624 125.3099 1346.9379 2918.8663 464.7056 -37.2065 -1399.1245 0.0000 25451.2784 0.0000 28870.7672 0.0000 28870.7672 28870.7672 0.0000 LINE MINIMIZER BRACKET: DX 1.51622e-07 1.3646e-07 DU -5.17297e-05 7.94516e-05 DUDX -2.99153 -2.22298 -1.53131 PRESSURE: 625 0 0 0 0 0 0 0 0 0 GPRESSURE: 625 0 0 0 0 0 0 0 0 0 ENERGY: 625 125.3099 1346.9377 2918.8663 464.7056 -37.2065 -1399.1244 0.0000 25451.2784 0.0000 28870.7671 0.0000 28870.7671 28870.7671 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2170.49 TO 2.17049 PRESSURE: 626 0 0 0 0 0 0 0 0 0 GPRESSURE: 626 0 0 0 0 0 0 0 0 0 ENERGY: 626 127.8194 1345.4674 2923.1876 465.8427 -37.2342 -1400.7569 0.0000 25450.5373 0.0000 28874.8634 0.0000 28874.8634 28874.8634 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199095 DU 0 4.09627 DUDX -2170.49 -2170.49 6303.36 PRESSURE: 627 0 0 0 0 0 0 0 0 0 GPRESSURE: 627 0 0 0 0 0 0 0 0 0 ENERGY: 627 125.5076 1346.2480 2919.2442 464.9203 -37.2136 -1399.5809 0.0000 25451.0859 0.0000 28870.2116 0.0000 28870.2116 28870.2116 0.0000 LINE MINIMIZER BRACKET: DX 0.000511046 0.00147991 DU -0.555506 4.65178 DUDX -2170.49 -3.87636 6303.36 PRESSURE: 628 0 0 0 0 0 0 0 0 0 GPRESSURE: 628 0 0 0 0 0 0 0 0 0 ENERGY: 628 125.6221 1346.0886 2919.4478 464.9925 -37.2157 -1399.7082 0.0000 25451.0305 0.0000 28870.2576 0.0000 28870.2576 28870.2576 0.0000 LINE MINIMIZER BRACKET: DX 0.000511046 0.000147991 DU -0.555506 0.0459336 DUDX -2170.49 -3.87636 623.956 PRESSURE: 629 0 0 0 0 0 0 0 0 0 GPRESSURE: 629 0 0 0 0 0 0 0 0 0 ENERGY: 629 125.5179 1346.2313 2919.2627 464.9273 -37.2138 -1399.5937 0.0000 25451.0804 0.0000 28870.2121 0.0000 28870.2121 28870.2121 0.0000 LINE MINIMIZER BRACKET: DX 0.000511046 1.47991e-05 DU -0.555506 0.000427092 DUDX -2170.49 -3.87636 58.893 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: 630 125.5086 1346.2464 2919.2460 464.9210 -37.2137 -1399.5822 0.0000 25451.0854 0.0000 28870.2116 0.0000 28870.2116 28870.2116 0.0000 LINE MINIMIZER BRACKET: DX 0.000511046 1.47991e-06 DU -0.555506 1.56438e-05 DUDX -2170.49 -3.87636 2.40043 PRESSURE: 631 0 0 0 0 0 0 0 0 0 GPRESSURE: 631 0 0 0 0 0 0 0 0 0 ENERGY: 631 125.5078 1346.2478 2919.2445 464.9204 -37.2136 -1399.5810 0.0000 25451.0858 0.0000 28870.2116 0.0000 28870.2116 28870.2116 0.0000 LINE MINIMIZER BRACKET: DX 1.98539e-07 1.28137e-06 DU -2.80928e-05 4.37365e-05 DUDX -3.87636 -3.03428 2.40043 PRESSURE: 632 0 0 0 0 0 0 0 0 0 GPRESSURE: 632 0 0 0 0 0 0 0 0 0 ENERGY: 632 125.5078 1346.2477 2919.2446 464.9205 -37.2136 -1399.5812 0.0000 25451.0858 0.0000 28870.2116 0.0000 28870.2116 28870.2116 0.0000 LINE MINIMIZER BRACKET: DX 1.28137e-07 1.15323e-06 DU -9.60065e-06 5.33372e-05 DUDX -3.03428 -2.49082 2.40043 PRESSURE: 633 0 0 0 0 0 0 0 0 0 GPRESSURE: 633 0 0 0 0 0 0 0 0 0 ENERGY: 633 125.5079 1346.2475 2919.2448 464.9205 -37.2136 -1399.5813 0.0000 25451.0857 0.0000 28870.2116 0.0000 28870.2116 28870.2116 0.0000 LINE MINIMIZER BRACKET: DX 1.15323e-07 1.03791e-06 DU -1.24077e-05 6.57449e-05 DUDX -2.49082 -2.00178 2.40043 LINE MINIMIZER REDUCING GRADIENT FROM 2643.75 TO 2.64375 PRESSURE: 634 0 0 0 0 0 0 0 0 0 GPRESSURE: 634 0 0 0 0 0 0 0 0 0 ENERGY: 634 127.5238 1344.2094 2921.8047 467.6069 -37.2336 -1400.8802 0.0000 25450.3334 0.0000 28873.3644 0.0000 28873.3644 28873.3644 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157104 DU 0 3.15282 DUDX -2643.75 -2643.75 6675.67 PRESSURE: 635 0 0 0 0 0 0 0 0 0 GPRESSURE: 635 0 0 0 0 0 0 0 0 0 ENERGY: 635 125.7478 1345.3914 2919.2112 465.6041 -37.2193 -1399.9842 0.0000 25450.8696 0.0000 28869.6205 0.0000 28869.6205 28869.6205 0.0000 LINE MINIMIZER BRACKET: DX 0.000446548 0.00112449 DU -0.591038 3.74386 DUDX -2643.75 -3.69587 6675.67 PRESSURE: 636 0 0 0 0 0 0 0 0 0 GPRESSURE: 636 0 0 0 0 0 0 0 0 0 ENERGY: 636 125.8496 1345.2105 2919.2980 465.7862 -37.2208 -1400.0814 0.0000 25450.8154 0.0000 28869.6575 0.0000 28869.6575 28869.6575 0.0000 LINE MINIMIZER BRACKET: DX 0.000446548 0.000112449 DU -0.591038 0.0369698 DUDX -2643.75 -3.69587 661.378 PRESSURE: 637 0 0 0 0 0 0 0 0 0 GPRESSURE: 637 0 0 0 0 0 0 0 0 0 ENERGY: 637 125.7572 1345.3727 2919.2182 465.6221 -37.2195 -1399.9940 0.0000 25450.8641 0.0000 28869.6209 0.0000 28869.6209 28869.6209 0.0000 LINE MINIMIZER BRACKET: DX 0.000446548 1.12449e-05 DU -0.591038 0.000333302 DUDX -2643.75 -3.69587 62.7997 PRESSURE: 638 0 0 0 0 0 0 0 0 0 GPRESSURE: 638 0 0 0 0 0 0 0 0 0 ENERGY: 638 125.7487 1345.3895 2919.2119 465.6059 -37.2194 -1399.9852 0.0000 25450.8690 0.0000 28869.6206 0.0000 28869.6206 28869.6206 0.0000 LINE MINIMIZER BRACKET: DX 0.000446548 1.12449e-06 DU -0.591038 3.22802e-05 DUDX -2643.75 -3.69587 2.95354 PRESSURE: 639 0 0 0 0 0 0 0 0 0 GPRESSURE: 639 0 0 0 0 0 0 0 0 0 ENERGY: 639 125.7479 1345.3912 2919.2113 465.6042 -37.2193 -1399.9843 0.0000 25450.8694 0.0000 28869.6205 0.0000 28869.6205 28869.6205 0.0000 LINE MINIMIZER BRACKET: DX 1.12449e-07 1.01204e-06 DU -5.94186e-05 9.16988e-05 DUDX -3.69587 -3.0309 2.95354 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: 640 125.7480 1345.3911 2919.2114 465.6044 -37.2193 -1399.9844 0.0000 25450.8695 0.0000 28869.6206 0.0000 28869.6206 28869.6206 0.0000 LINE MINIMIZER BRACKET: DX 1.12449e-07 1.01204e-07 DU -5.94186e-05 9.57179e-05 DUDX -3.69587 -3.0309 -2.43252 PRESSURE: 641 0 0 0 0 0 0 0 0 0 GPRESSURE: 641 0 0 0 0 0 0 0 0 0 ENERGY: 641 125.7479 1345.3912 2919.2113 465.6042 -37.2193 -1399.9843 0.0000 25450.8694 0.0000 28869.6205 0.0000 28869.6205 28869.6205 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2878.33 TO 2.87833 PRESSURE: 642 0 0 0 0 0 0 0 0 0 GPRESSURE: 642 0 0 0 0 0 0 0 0 0 ENERGY: 642 127.0459 1346.3445 2920.5796 466.2818 -37.2323 -1400.5957 0.0000 25450.0282 0.0000 28872.4521 0.0000 28872.4521 28872.4521 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00139491 DU 0 2.83158 DUDX -2878.33 -2878.33 6965.9 PRESSURE: 643 0 0 0 0 0 0 0 0 0 GPRESSURE: 643 0 0 0 0 0 0 0 0 0 ENERGY: 643 125.7634 1345.4088 2918.9281 465.7265 -37.2232 -1400.1937 0.0000 25450.6205 0.0000 28869.0304 0.0000 28869.0304 28869.0304 0.0000 LINE MINIMIZER BRACKET: DX 0.000409003 0.000985903 DU -0.590088 3.42167 DUDX -2878.33 -6.72138 6965.9 PRESSURE: 644 0 0 0 0 0 0 0 0 0 GPRESSURE: 644 0 0 0 0 0 0 0 0 0 ENERGY: 644 125.8121 1345.4455 2918.9447 465.7654 -37.2241 -1400.2404 0.0000 25450.5607 0.0000 28869.0639 0.0000 28869.0639 28869.0639 0.0000 LINE MINIMIZER BRACKET: DX 0.000409003 9.85903e-05 DU -0.590088 0.0334941 DUDX -2878.33 -6.72138 686.395 PRESSURE: 645 0 0 0 0 0 0 0 0 0 GPRESSURE: 645 0 0 0 0 0 0 0 0 0 ENERGY: 645 125.7675 1345.4119 2918.9283 465.7302 -37.2233 -1400.1984 0.0000 25450.6145 0.0000 28869.0306 0.0000 28869.0306 28869.0306 0.0000 LINE MINIMIZER BRACKET: DX 0.000409003 9.85903e-06 DU -0.590088 0.000258221 DUDX -2878.33 -6.72138 62.5665 PRESSURE: 646 0 0 0 0 0 0 0 0 0 GPRESSURE: 646 0 0 0 0 0 0 0 0 0 ENERGY: 646 125.7638 1345.4091 2918.9281 465.7269 -37.2232 -1400.1942 0.0000 25450.6199 0.0000 28869.0304 0.0000 28869.0304 28869.0304 0.0000 LINE MINIMIZER BRACKET: DX 0.000409003 1.0067e-06 DU -0.590088 2.33901e-06 DUDX -2878.33 -6.72138 0.353285 LINE MINIMIZER REDUCING GRADIENT FROM 2450.28 TO 2.45028 PRESSURE: 647 0 0 0 0 0 0 0 0 0 GPRESSURE: 647 0 0 0 0 0 0 0 0 0 ENERGY: 647 126.5872 1346.9393 2921.2436 466.1478 -37.2331 -1400.9630 0.0000 25449.5879 0.0000 28872.3098 0.0000 28872.3098 28872.3098 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00157716 DU 0 3.27938 DUDX -2450.28 -2450.28 6637.02 PRESSURE: 648 0 0 0 0 0 0 0 0 0 GPRESSURE: 648 0 0 0 0 0 0 0 0 0 ENERGY: 648 125.6163 1345.5913 2918.8458 465.7658 -37.2259 -1400.4257 0.0000 25450.3386 0.0000 28868.5062 0.0000 28868.5062 28868.5062 0.0000 LINE MINIMIZER BRACKET: DX 0.000426585 0.00115058 DU -0.524227 3.80361 DUDX -2450.28 -6.92911 6637.02 PRESSURE: 649 0 0 0 0 0 0 0 0 0 GPRESSURE: 649 0 0 0 0 0 0 0 0 0 ENERGY: 649 125.6230 1345.6699 2918.9134 465.7858 -37.2266 -1400.4852 0.0000 25450.2630 0.0000 28868.5433 0.0000 28868.5433 28868.5433 0.0000 LINE MINIMIZER BRACKET: DX 0.000426585 0.000115058 DU -0.524227 0.0371149 DUDX -2450.28 -6.92911 653.15 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: 650 125.6161 1345.5986 2918.8508 465.7676 -37.2259 -1400.4317 0.0000 25450.3310 0.0000 28868.5064 0.0000 28868.5064 28868.5064 0.0000 LINE MINIMIZER BRACKET: DX 0.000426585 1.15058e-05 DU -0.524227 0.000272905 DUDX -2450.28 -6.92911 59.052 PRESSURE: 651 0 0 0 0 0 0 0 0 0 GPRESSURE: 651 0 0 0 0 0 0 0 0 0 ENERGY: 651 125.6163 1345.5921 2918.8463 465.7660 -37.2259 -1400.4264 0.0000 25450.3377 0.0000 28868.5061 0.0000 28868.5061 28868.5061 0.0000 LINE MINIMIZER BRACKET: DX 1.30065e-06 1.02051e-05 DU -7.39002e-05 0.000346805 DUDX -6.92911 0.529306 59.052 LINE MINIMIZER REDUCING GRADIENT FROM 2500.31 TO 2.50031 PRESSURE: 652 0 0 0 0 0 0 0 0 0 GPRESSURE: 652 0 0 0 0 0 0 0 0 0 ENERGY: 652 126.1945 1346.1697 2921.1155 466.5061 -37.2456 -1401.1667 0.0000 25449.1857 0.0000 28870.7593 0.0000 28870.7593 28870.7593 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149542 DU 0 2.25319 DUDX -2500.31 -2500.31 5540.12 PRESSURE: 653 0 0 0 0 0 0 0 0 0 GPRESSURE: 653 0 0 0 0 0 0 0 0 0 ENERGY: 653 125.4604 1345.5539 2918.9141 465.9261 -37.2320 -1400.6774 0.0000 25449.9760 0.0000 28867.9210 0.0000 28867.9210 28867.9210 0.0000 LINE MINIMIZER BRACKET: DX 0.000466555 0.00102886 DU -0.585082 2.83827 DUDX -2500.31 -6.88729 5540.12 PRESSURE: 654 0 0 0 0 0 0 0 0 0 GPRESSURE: 654 0 0 0 0 0 0 0 0 0 ENERGY: 654 125.4666 1345.5721 2919.0071 465.9701 -37.2334 -1400.7303 0.0000 25449.8965 0.0000 28867.9486 0.0000 28867.9486 28867.9486 0.0000 LINE MINIMIZER BRACKET: DX 0.000466555 0.000102886 DU -0.585082 0.0276088 DUDX -2500.31 -6.88729 544.037 PRESSURE: 655 0 0 0 0 0 0 0 0 0 GPRESSURE: 655 0 0 0 0 0 0 0 0 0 ENERGY: 655 125.4603 1345.5553 2918.9221 465.9304 -37.2322 -1400.6828 0.0000 25449.9682 0.0000 28867.9213 0.0000 28867.9213 28867.9213 0.0000 LINE MINIMIZER BRACKET: DX 0.000466555 1.02886e-05 DU -0.585082 0.000289508 DUDX -2500.31 -6.88729 48.1812 PRESSURE: 656 0 0 0 0 0 0 0 0 0 GPRESSURE: 656 0 0 0 0 0 0 0 0 0 ENERGY: 656 125.4603 1345.5540 2918.9149 465.9265 -37.2320 -1400.6780 0.0000 25449.9753 0.0000 28867.9211 0.0000 28867.9211 28867.9211 0.0000 LINE MINIMIZER BRACKET: DX 0.000466555 1.02886e-06 DU -0.585082 4.88824e-05 DUDX -2500.31 -6.88729 -1.38065 PRESSURE: 657 0 0 0 0 0 0 0 0 0 GPRESSURE: 657 0 0 0 0 0 0 0 0 0 ENERGY: 657 125.4604 1345.5539 2918.9141 465.9261 -37.2320 -1400.6774 0.0000 25449.9760 0.0000 28867.9210 0.0000 28867.9210 28867.9210 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2876.48 TO 2.87648 PRESSURE: 658 0 0 0 0 0 0 0 0 0 GPRESSURE: 658 0 0 0 0 0 0 0 0 0 ENERGY: 658 126.5114 1345.2151 2920.4712 467.3336 -37.2472 -1401.7381 0.0000 25448.7445 0.0000 28869.2904 0.0000 28869.2904 28869.2904 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00127099 DU 0 1.36941 DUDX -2876.48 -2876.48 5057.57 PRESSURE: 659 0 0 0 0 0 0 0 0 0 GPRESSURE: 659 0 0 0 0 0 0 0 0 0 ENERGY: 659 125.5025 1345.2477 2918.9124 466.3836 -37.2376 -1401.0802 0.0000 25449.5257 0.0000 28867.2541 0.0000 28867.2541 28867.2541 0.0000 LINE MINIMIZER BRACKET: DX 0.000462324 0.000808667 DU -0.666866 2.03628 DUDX -2876.48 -7.10421 5057.57 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: 660 125.5494 1345.2156 2918.9788 466.4700 -37.2385 -1401.1486 0.0000 25449.4472 0.0000 28867.2739 0.0000 28867.2739 28867.2739 0.0000 LINE MINIMIZER BRACKET: DX 0.000462324 8.08667e-05 DU -0.666866 0.0197293 DUDX -2876.48 -7.10421 495.914 PRESSURE: 661 0 0 0 0 0 0 0 0 0 GPRESSURE: 661 0 0 0 0 0 0 0 0 0 ENERGY: 661 125.5066 1345.2442 2918.9182 466.3921 -37.2377 -1401.0871 0.0000 25449.5179 0.0000 28867.2543 0.0000 28867.2543 28867.2543 0.0000 LINE MINIMIZER BRACKET: DX 0.000462324 8.08667e-06 DU -0.666866 0.000137061 DUDX -2876.48 -7.10421 43.1753 PRESSURE: 662 0 0 0 0 0 0 0 0 0 GPRESSURE: 662 0 0 0 0 0 0 0 0 0 ENERGY: 662 125.5031 1345.2472 2918.9133 466.3848 -37.2376 -1401.0812 0.0000 25449.5246 0.0000 28867.2542 0.0000 28867.2542 28867.2542 0.0000 LINE MINIMIZER BRACKET: DX 0.000462324 1.19421e-06 DU -0.666866 2.73994e-05 DUDX -2876.48 -7.10421 0.320726 LINE MINIMIZER REDUCING GRADIENT FROM 3514.72 TO 3.51472 PRESSURE: 663 0 0 0 0 0 0 0 0 0 GPRESSURE: 663 0 0 0 0 0 0 0 0 0 ENERGY: 663 126.4803 1345.7319 2919.4925 467.1746 -37.2381 -1402.2951 0.0000 25448.2637 0.0000 28867.6099 0.0000 28867.6099 28867.6099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00101916 DU 0 0.355691 DUDX -3514.72 -3514.72 4244.72 PRESSURE: 664 0 0 0 0 0 0 0 0 0 GPRESSURE: 664 0 0 0 0 0 0 0 0 0 ENERGY: 664 125.7111 1345.3387 2918.6329 466.6921 -37.2378 -1401.6489 0.0000 25448.9487 0.0000 28866.4368 0.0000 28866.4368 28866.4368 0.0000 LINE MINIMIZER BRACKET: DX 0.000463553 0.000555612 DU -0.817369 1.17306 DUDX -3514.72 -8.6237 4244.72 PRESSURE: 665 0 0 0 0 0 0 0 0 0 GPRESSURE: 665 0 0 0 0 0 0 0 0 0 ENERGY: 665 125.7622 1345.3641 2918.6602 466.7347 -37.2379 -1401.7152 0.0000 25448.8800 0.0000 28866.4482 0.0000 28866.4482 28866.4482 0.0000 LINE MINIMIZER BRACKET: DX 0.000463553 5.55612e-05 DU -0.817369 0.0113519 DUDX -3514.72 -8.6237 413.357 PRESSURE: 666 0 0 0 0 0 0 0 0 0 GPRESSURE: 666 0 0 0 0 0 0 0 0 0 ENERGY: 666 125.7160 1345.3411 2918.6351 466.6963 -37.2378 -1401.6555 0.0000 25448.9418 0.0000 28866.4368 0.0000 28866.4368 28866.4368 0.0000 LINE MINIMIZER BRACKET: DX 0.000463553 5.55612e-06 DU -0.817369 4.22678e-05 DUDX -3514.72 -8.6237 33.5499 PRESSURE: 667 0 0 0 0 0 0 0 0 0 GPRESSURE: 667 0 0 0 0 0 0 0 0 0 ENERGY: 667 125.7124 1345.3393 2918.6335 466.6932 -37.2378 -1401.6507 0.0000 25448.9469 0.0000 28866.4369 0.0000 28866.4369 28866.4369 0.0000 LINE MINIMIZER BRACKET: DX 0.000463553 1.476e-06 DU -0.817369 6.00115e-05 DUDX -3514.72 -8.6237 2.57935 LINE MINIMIZER REDUCING GRADIENT FROM 4923.66 TO 4.92366 PRESSURE: 668 0 0 0 0 0 0 0 0 0 GPRESSURE: 668 0 0 0 0 0 0 0 0 0 ENERGY: 668 125.9183 1345.2829 2918.7417 466.9677 -37.2396 -1402.6592 0.0000 25447.7006 0.0000 28864.7124 0.0000 28864.7124 28864.7124 0.0000 PRESSURE: 669 0 0 0 0 0 0 0 0 0 GPRESSURE: 669 0 0 0 0 0 0 0 0 0 ENERGY: 669 127.3211 1345.8702 2920.5490 467.4281 -37.2412 -1403.5630 0.0000 25446.4728 0.0000 28866.8370 0.0000 28866.8370 28866.8370 0.0000 LINE MINIMIZER BRACKET: DX 0.000720424 0.000720424 DU -1.72449 2.12465 DUDX -4923.66 186.736 5840.22 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: 670 125.8500 1345.2596 2918.6546 466.9319 -37.2394 -1402.5631 0.0000 25447.8244 0.0000 28864.7180 0.0000 28864.7180 28864.7180 0.0000 LINE MINIMIZER BRACKET: DX 7.20424e-05 0.000720424 DU -0.00559401 2.12465 DUDX -340.948 186.736 5840.22 PRESSURE: 671 0 0 0 0 0 0 0 0 0 GPRESSURE: 671 0 0 0 0 0 0 0 0 0 ENERGY: 671 125.8928 1345.2739 2918.7090 466.9548 -37.2395 -1402.6254 0.0000 25447.7443 0.0000 28864.7100 0.0000 28864.7100 28864.7100 0.0000 LINE MINIMIZER BRACKET: DX 4.66005e-05 2.54419e-05 DU -0.00794051 0.0023465 DUDX -340.948 -0.219809 186.736 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8756.32 TO 8.75632 PRESSURE: 672 0 0 0 0 0 0 0 0 0 GPRESSURE: 672 0 0 0 0 0 0 0 0 0 ENERGY: 672 262.9456 1425.2798 3735.4717 534.0300 -37.2789 -1391.9335 0.0000 25448.2240 0.0000 29976.7387 0.0000 29976.7387 29976.7387 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0075127 DU 0 1112.03 DUDX -8756.32 -8756.32 300342 PRESSURE: 673 0 0 0 0 0 0 0 0 0 GPRESSURE: 673 0 0 0 0 0 0 0 0 0 ENERGY: 673 124.8600 1346.5312 2923.1515 467.1134 -37.2430 -1402.0241 0.0000 25447.7763 0.0000 28870.1653 0.0000 28870.1653 28870.1653 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00075127 DU 0 5.45532 DUDX -8756.32 -8756.32 23259.2 PRESSURE: 674 0 0 0 0 0 0 0 0 0 GPRESSURE: 674 0 0 0 0 0 0 0 0 0 ENERGY: 674 125.2871 1345.4701 2918.1607 466.8527 -37.2405 -1402.4713 0.0000 25447.7526 0.0000 28863.8115 0.0000 28863.8115 28863.8115 0.0000 LINE MINIMIZER BRACKET: DX 0.000205346 0.000545925 DU -0.898545 6.35386 DUDX -8756.32 5.20308 23259.2 LINE MINIMIZER REDUCING GRADIENT FROM 3613.23 TO 3.61323 PRESSURE: 675 0 0 0 0 0 0 0 0 0 GPRESSURE: 675 0 0 0 0 0 0 0 0 0 ENERGY: 675 306.8344 1420.5070 3186.4272 482.1489 -37.2220 -1391.0339 0.0000 25448.1137 0.0000 29415.7753 0.0000 29415.7753 29415.7753 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0104368 DU 0 551.964 DUDX -3613.23 -3613.23 108590 PRESSURE: 676 0 0 0 0 0 0 0 0 0 GPRESSURE: 676 0 0 0 0 0 0 0 0 0 ENERGY: 676 125.2559 1346.0188 2919.8910 465.9449 -37.2386 -1401.6693 0.0000 25447.7800 0.0000 28865.9827 0.0000 28865.9827 28865.9827 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00104368 DU 0 2.17119 DUDX -3613.23 -3613.23 7773.85 PRESSURE: 677 0 0 0 0 0 0 0 0 0 GPRESSURE: 677 0 0 0 0 0 0 0 0 0 ENERGY: 677 124.8396 1345.4769 2918.0947 466.5057 -37.2399 -1402.2250 0.0000 25447.7612 0.0000 28863.2132 0.0000 28863.2132 28863.2132 0.0000 LINE MINIMIZER BRACKET: DX 0.000331169 0.000712511 DU -0.598265 2.76945 DUDX -3613.23 -0.117405 7773.85 LINE MINIMIZER REDUCING GRADIENT FROM 2638.77 TO 2.63877 PRESSURE: 678 0 0 0 0 0 0 0 0 0 GPRESSURE: 678 0 0 0 0 0 0 0 0 0 ENERGY: 678 284.4382 1448.7893 3192.7032 475.0052 -37.0022 -1392.2562 0.0000 25447.6247 0.0000 29419.3021 0.0000 29419.3021 29419.3021 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0137432 DU 0 556.089 DUDX -2638.77 -2638.77 82812.8 PRESSURE: 679 0 0 0 0 0 0 0 0 0 GPRESSURE: 679 0 0 0 0 0 0 0 0 0 ENERGY: 679 125.7411 1346.5611 2919.8372 464.7070 -37.2160 -1401.7750 0.0000 25447.7358 0.0000 28865.5912 0.0000 28865.5912 28865.5912 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137432 DU 0 2.37795 DUDX -2638.77 -2638.77 6095.11 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: 680 124.7596 1345.5879 2917.9998 465.8999 -37.2326 -1402.1019 0.0000 25447.7532 0.0000 28862.6659 0.0000 28862.6659 28862.6659 0.0000 LINE MINIMIZER BRACKET: DX 0.000415023 0.000959296 DU -0.54736 2.92531 DUDX -2638.77 1.19664 6095.11 LINE MINIMIZER REDUCING GRADIENT FROM 2295.06 TO 2.29506 PRESSURE: 681 0 0 0 0 0 0 0 0 0 GPRESSURE: 681 0 0 0 0 0 0 0 0 0 ENERGY: 681 264.5978 1457.3993 3234.9771 478.8994 -37.0431 -1393.6415 0.0000 25447.3157 0.0000 29452.5047 0.0000 29452.5047 29452.5047 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0138396 DU 0 589.839 DUDX -2295.06 -2295.06 87064.7 PRESSURE: 682 0 0 0 0 0 0 0 0 0 GPRESSURE: 682 0 0 0 0 0 0 0 0 0 ENERGY: 682 126.2564 1346.7287 2920.0320 464.1244 -37.2133 -1401.8857 0.0000 25447.6936 0.0000 28865.7361 0.0000 28865.7361 28865.7361 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00138396 DU 0 3.07026 DUDX -2295.06 -2295.06 6733.55 PRESSURE: 683 0 0 0 0 0 0 0 0 0 GPRESSURE: 683 0 0 0 0 0 0 0 0 0 ENERGY: 683 124.8770 1345.6663 2917.8853 465.3835 -37.2277 -1402.0602 0.0000 25447.7377 0.0000 28862.2620 0.0000 28862.2620 28862.2620 0.0000 LINE MINIMIZER BRACKET: DX 0.000351862 0.0010321 DU -0.403901 3.47416 DUDX -2295.06 -0.616616 6733.55 LINE MINIMIZER REDUCING GRADIENT FROM 1904.12 TO 1.90412 PRESSURE: 684 0 0 0 0 0 0 0 0 0 GPRESSURE: 684 0 0 0 0 0 0 0 0 0 ENERGY: 684 178.4413 1374.6230 3011.7940 476.9449 -37.1326 -1400.7585 0.0000 25446.7404 0.0000 29050.6525 0.0000 29050.6525 29050.6525 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00959604 DU 0 188.391 DUDX -1904.12 -1904.12 40899.7 PRESSURE: 685 0 0 0 0 0 0 0 0 0 GPRESSURE: 685 0 0 0 0 0 0 0 0 0 ENERGY: 685 125.5350 1345.2143 2918.0534 465.5280 -37.2182 -1402.2219 0.0000 25447.6316 0.0000 28862.5222 0.0000 28862.5222 28862.5222 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000959604 DU 0 0.26024 DUDX -1904.12 -1904.12 2444.98 PRESSURE: 686 0 0 0 0 0 0 0 0 0 GPRESSURE: 686 0 0 0 0 0 0 0 0 0 ENERGY: 686 125.0367 1345.3770 2917.7009 465.4190 -37.2236 -1402.1390 0.0000 25447.6911 0.0000 28861.8623 0.0000 28861.8623 28861.8623 0.0000 LINE MINIMIZER BRACKET: DX 0.000419985 0.000539619 DU -0.39969 0.659931 DUDX -1904.12 0.415114 2444.98 LINE MINIMIZER REDUCING GRADIENT FROM 1999.82 TO 1.99982 PRESSURE: 687 0 0 0 0 0 0 0 0 0 GPRESSURE: 687 0 0 0 0 0 0 0 0 0 ENERGY: 687 173.1229 1380.0227 3020.4987 466.7451 -37.1398 -1398.8839 0.0000 25445.8341 0.0000 29050.1997 0.0000 29050.1997 29050.1997 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00905304 DU 0 188.337 DUDX -1999.82 -1999.82 43542.2 PRESSURE: 688 0 0 0 0 0 0 0 0 0 GPRESSURE: 688 0 0 0 0 0 0 0 0 0 ENERGY: 688 125.4345 1345.4300 2918.5648 464.5536 -37.2152 -1402.1473 0.0000 25447.4985 0.0000 28862.1188 0.0000 28862.1188 28862.1188 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000905304 DU 0 0.256563 DUDX -1999.82 -1999.82 2566.6 PRESSURE: 689 0 0 0 0 0 0 0 0 0 GPRESSURE: 689 0 0 0 0 0 0 0 0 0 ENERGY: 689 125.0904 1345.3069 2917.8211 465.0126 -37.2199 -1402.1518 0.0000 25447.6066 0.0000 28861.4659 0.0000 28861.4659 28861.4659 0.0000 LINE MINIMIZER BRACKET: DX 0.000396467 0.000508836 DU -0.396412 0.652975 DUDX -1999.82 -0.0399091 2566.6 LINE MINIMIZER REDUCING GRADIENT FROM 1924.17 TO 1.92417 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: 690 193.6850 1407.6413 3066.9096 467.4890 -36.9923 -1394.7097 0.0000 25443.8662 0.0000 29147.8890 0.0000 29147.8890 29147.8890 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0118124 DU 0 286.423 DUDX -1924.17 -1924.17 50294.5 PRESSURE: 691 0 0 0 0 0 0 0 0 0 GPRESSURE: 691 0 0 0 0 0 0 0 0 0 ENERGY: 691 125.3697 1346.0152 2919.0243 463.8076 -37.1975 -1401.9469 0.0000 25447.2199 0.0000 28862.2923 0.0000 28862.2923 28862.2923 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00118124 DU 0 0.826421 DUDX -1924.17 -1924.17 3323.34 PRESSURE: 692 0 0 0 0 0 0 0 0 0 GPRESSURE: 692 0 0 0 0 0 0 0 0 0 ENERGY: 692 125.0235 1345.4239 2917.9065 464.5331 -37.2117 -1402.0906 0.0000 25447.4645 0.0000 28861.0492 0.0000 28861.0492 28861.0492 0.0000 LINE MINIMIZER BRACKET: DX 0.000433136 0.000748108 DU -0.416694 1.24312 DUDX -1924.17 0.0211463 3323.34 LINE MINIMIZER REDUCING GRADIENT FROM 1944.79 TO 1.94479 PRESSURE: 693 0 0 0 0 0 0 0 0 0 GPRESSURE: 693 0 0 0 0 0 0 0 0 0 ENERGY: 693 163.1960 1388.7395 2991.1644 461.5169 -37.0619 -1393.4362 0.0000 25444.2035 0.0000 29018.3222 0.0000 29018.3222 29018.3222 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00852524 DU 0 157.273 DUDX -1944.79 -1944.79 38829.8 PRESSURE: 694 0 0 0 0 0 0 0 0 0 GPRESSURE: 694 0 0 0 0 0 0 0 0 0 ENERGY: 694 124.8962 1346.7956 2917.5679 463.4762 -37.1970 -1401.5406 0.0000 25447.1310 0.0000 28861.1294 0.0000 28861.1294 28861.1294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000852524 DU 0 0.0802188 DUDX -1944.79 -1944.79 2133.36 PRESSURE: 695 0 0 0 0 0 0 0 0 0 GPRESSURE: 695 0 0 0 0 0 0 0 0 0 ENERGY: 695 124.8536 1345.9960 2917.5325 464.0081 -37.2047 -1401.8370 0.0000 25447.3052 0.0000 28860.6538 0.0000 28860.6538 28860.6538 0.0000 LINE MINIMIZER BRACKET: DX 0.00040659 0.000445934 DU -0.395404 0.475622 DUDX -1944.79 0.0580347 2133.36 LINE MINIMIZER REDUCING GRADIENT FROM 1783.19 TO 1.78319 PRESSURE: 696 0 0 0 0 0 0 0 0 0 GPRESSURE: 696 0 0 0 0 0 0 0 0 0 ENERGY: 696 167.4447 1372.3021 3000.2613 477.5430 -37.1106 -1394.8374 0.0000 25443.7012 0.0000 29029.3044 0.0000 29029.3044 29029.3044 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00894222 DU 0 168.651 DUDX -1783.19 -1783.19 39442.2 PRESSURE: 697 0 0 0 0 0 0 0 0 0 GPRESSURE: 697 0 0 0 0 0 0 0 0 0 ENERGY: 697 124.9771 1345.8163 2917.3337 464.4932 -37.1955 -1401.4525 0.0000 25446.9366 0.0000 28860.9088 0.0000 28860.9088 28860.9088 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000894222 DU 0 0.255069 DUDX -1783.19 -1783.19 2353.38 PRESSURE: 698 0 0 0 0 0 0 0 0 0 GPRESSURE: 698 0 0 0 0 0 0 0 0 0 ENERGY: 698 124.7940 1345.8420 2917.2149 464.1936 -37.2007 -1401.6798 0.0000 25447.1462 0.0000 28860.3102 0.0000 28860.3102 28860.3102 0.0000 LINE MINIMIZER BRACKET: DX 0.000385453 0.000508768 DU -0.343583 0.598652 DUDX -1783.19 0.0849668 2353.38 LINE MINIMIZER REDUCING GRADIENT FROM 1471.8 TO 1.4718 PRESSURE: 699 0 0 0 0 0 0 0 0 0 GPRESSURE: 699 0 0 0 0 0 0 0 0 0 ENERGY: 699 181.8056 1360.6985 3029.0576 487.7562 -37.1039 -1394.4996 0.0000 25442.9401 0.0000 29070.6545 0.0000 29070.6545 29070.6545 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0124659 DU 0 210.344 DUDX -1471.8 -1471.8 35138.9 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 0.0198142 s/step 0.229331 days/ns 88.9688 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 700 125.1455 1343.6884 2918.3692 465.4499 -37.1915 -1401.4052 0.0000 25446.7129 0.0000 28860.7693 0.0000 28860.7693 28860.7693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00124659 DU 0 0.459083 DUDX -1471.8 -1471.8 2208.05 PRESSURE: 701 0 0 0 0 0 0 0 0 0 GPRESSURE: 701 0 0 0 0 0 0 0 0 0 ENERGY: 701 124.7916 1344.8839 2917.4074 464.6667 -37.1970 -1401.5818 0.0000 25446.9725 0.0000 28859.9433 0.0000 28859.9433 28859.9433 0.0000 LINE MINIMIZER BRACKET: DX 0.000498551 0.000748043 DU -0.366892 0.825975 DUDX -1471.8 0.196294 2208.05 LINE MINIMIZER REDUCING GRADIENT FROM 1962.13 TO 1.96213 PRESSURE: 702 0 0 0 0 0 0 0 0 0 GPRESSURE: 702 0 0 0 0 0 0 0 0 0 ENERGY: 702 169.4054 1348.1062 3019.7844 492.0281 -37.0830 -1395.8806 0.0000 25443.1228 0.0000 29039.4834 0.0000 29039.4834 29039.4834 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0088536 DU 0 179.54 DUDX -1962.13 -1962.13 42470.2 PRESSURE: 703 0 0 0 0 0 0 0 0 0 GPRESSURE: 703 0 0 0 0 0 0 0 0 0 ENERGY: 703 125.1973 1342.1054 2918.5331 466.3856 -37.1860 -1401.4326 0.0000 25446.5755 0.0000 28860.1782 0.0000 28860.1782 28860.1782 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00088536 DU 0 0.234958 DUDX -1962.13 -1962.13 2492.53 PRESSURE: 704 0 0 0 0 0 0 0 0 0 GPRESSURE: 704 0 0 0 0 0 0 0 0 0 ENERGY: 704 124.8589 1343.5754 2917.6531 465.3959 -37.1922 -1401.5276 0.0000 25446.7972 0.0000 28859.5607 0.0000 28859.5607 28859.5607 0.0000 LINE MINIMIZER BRACKET: DX 0.00038994 0.00049542 DU -0.382593 0.617551 DUDX -1962.13 0.028701 2492.53 LINE MINIMIZER REDUCING GRADIENT FROM 1637.01 TO 1.63701 PRESSURE: 705 0 0 0 0 0 0 0 0 0 GPRESSURE: 705 0 0 0 0 0 0 0 0 0 ENERGY: 705 167.2455 1362.1828 2983.4931 487.6241 -37.1148 -1398.2903 0.0000 25443.3170 0.0000 29008.4573 0.0000 29008.4573 29008.4573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00988478 DU 0 148.897 DUDX -1637.01 -1637.01 31750.7 PRESSURE: 706 0 0 0 0 0 0 0 0 0 GPRESSURE: 706 0 0 0 0 0 0 0 0 0 ENERGY: 706 124.9589 1342.6796 2917.4398 466.8341 -37.1849 -1401.5718 0.0000 25446.4381 0.0000 28859.5938 0.0000 28859.5938 28859.5938 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000988478 DU 0 0.0331648 DUDX -1637.01 -1637.01 1704.03 PRESSURE: 707 0 0 0 0 0 0 0 0 0 GPRESSURE: 707 0 0 0 0 0 0 0 0 0 ENERGY: 707 124.7929 1343.0599 2917.3597 466.0788 -37.1887 -1401.5594 0.0000 25446.6210 0.0000 28859.1643 0.0000 28859.1643 28859.1643 0.0000 LINE MINIMIZER BRACKET: DX 0.000484313 0.000504165 DU -0.396353 0.429518 DUDX -1637.01 -0.0972168 1704.03 LINE MINIMIZER REDUCING GRADIENT FROM 1725.56 TO 1.72556 PRESSURE: 708 0 0 0 0 0 0 0 0 0 GPRESSURE: 708 0 0 0 0 0 0 0 0 0 ENERGY: 708 158.0409 1358.5640 2986.4587 484.0841 -37.1475 -1398.1181 0.0000 25443.5248 0.0000 28995.4069 0.0000 28995.4069 28995.4069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0081956 DU 0 136.243 DUDX -1725.56 -1725.56 34955.4 PRESSURE: 709 0 0 0 0 0 0 0 0 0 GPRESSURE: 709 0 0 0 0 0 0 0 0 0 ENERGY: 709 124.8720 1342.3437 2917.2843 467.1277 -37.1849 -1401.4903 0.0000 25446.3022 0.0000 28859.2547 0.0000 28859.2547 28859.2547 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00081956 DU 0 0.0903927 DUDX -1725.56 -1725.56 1946.13 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: 710 124.7401 1342.6606 2917.1308 466.5510 -37.1869 -1401.5345 0.0000 25446.4709 0.0000 28858.8320 0.0000 28858.8320 28858.8320 0.0000 LINE MINIMIZER BRACKET: DX 0.000385162 0.000434399 DU -0.332349 0.422742 DUDX -1725.56 0.0150277 1946.13 LINE MINIMIZER REDUCING GRADIENT FROM 1470.76 TO 1.47076 PRESSURE: 711 0 0 0 0 0 0 0 0 0 GPRESSURE: 711 0 0 0 0 0 0 0 0 0 ENERGY: 711 155.7829 1344.0689 2977.6790 485.6545 -37.1541 -1398.5846 0.0000 25443.4610 0.0000 28970.9076 0.0000 28970.9076 28970.9076 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00846112 DU 0 112.076 DUDX -1470.76 -1470.76 27932.5 PRESSURE: 712 0 0 0 0 0 0 0 0 0 GPRESSURE: 712 0 0 0 0 0 0 0 0 0 ENERGY: 712 124.7150 1340.8772 2917.7944 467.9160 -37.1839 -1401.4460 0.0000 25446.1620 0.0000 28858.8347 0.0000 28858.8347 28858.8347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000846112 DU 0 0.00273541 DUDX -1470.76 -1470.76 1476.95 PRESSURE: 713 0 0 0 0 0 0 0 0 0 GPRESSURE: 713 0 0 0 0 0 0 0 0 0 ENERGY: 713 124.6405 1341.7174 2917.3119 467.2168 -37.1854 -1401.4961 0.0000 25446.3166 0.0000 28858.5216 0.0000 28858.5216 28858.5216 0.0000 LINE MINIMIZER BRACKET: DX 0.000422128 0.000423984 DU -0.310384 0.313119 DUDX -1470.76 0.0157104 1476.95 LINE MINIMIZER REDUCING GRADIENT FROM 1361.29 TO 1.36129 PRESSURE: 714 0 0 0 0 0 0 0 0 0 GPRESSURE: 714 0 0 0 0 0 0 0 0 0 ENERGY: 714 149.8547 1339.6451 2974.4945 487.4579 -37.1534 -1396.3709 0.0000 25443.5755 0.0000 28961.5033 0.0000 28961.5033 28961.5033 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00860551 DU 0 102.982 DUDX -1361.29 -1361.29 25258.9 PRESSURE: 715 0 0 0 0 0 0 0 0 0 GPRESSURE: 715 0 0 0 0 0 0 0 0 0 ENERGY: 715 124.5388 1339.8273 2917.7775 468.6868 -37.1825 -1401.1837 0.0000 25446.0352 0.0000 28858.4996 0.0000 28858.4996 28858.4996 0.0000 LINE MINIMIZER BRACKET: DX 0.000860551 0.00774496 DU -0.0220003 103.004 DUDX -1361.29 1309.85 25258.9 PRESSURE: 716 0 0 0 0 0 0 0 0 0 GPRESSURE: 716 0 0 0 0 0 0 0 0 0 ENERGY: 716 124.5157 1340.7075 2917.4028 467.9505 -37.1839 -1401.3424 0.0000 25446.1730 0.0000 28858.2232 0.0000 28858.2232 28858.2232 0.0000 LINE MINIMIZER BRACKET: DX 0.000438513 0.000422038 DU -0.298414 0.276414 DUDX -1361.29 0.0630134 1309.85 LINE MINIMIZER REDUCING GRADIENT FROM 1451.5 TO 1.4515 PRESSURE: 717 0 0 0 0 0 0 0 0 0 GPRESSURE: 717 0 0 0 0 0 0 0 0 0 ENERGY: 717 142.9618 1336.1234 2961.2251 488.6469 -37.1730 -1395.5516 0.0000 25443.4843 0.0000 28939.7170 0.0000 28939.7170 28939.7170 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00759993 DU 0 81.4938 DUDX -1451.5 -1451.5 22910.8 PRESSURE: 718 0 0 0 0 0 0 0 0 0 GPRESSURE: 718 0 0 0 0 0 0 0 0 0 ENERGY: 718 124.2949 1338.7765 2917.6745 469.5294 -37.1831 -1400.9455 0.0000 25445.8975 0.0000 28858.0442 0.0000 28858.0442 28858.0442 0.0000 LINE MINIMIZER BRACKET: DX 0.000759993 0.00683994 DU -0.178956 81.6727 DUDX -1451.5 980.779 22910.8 PRESSURE: 719 0 0 0 0 0 0 0 0 0 GPRESSURE: 719 0 0 0 0 0 0 0 0 0 ENERGY: 719 124.3289 1339.5157 2917.4551 468.8796 -37.1834 -1401.1104 0.0000 25446.0084 0.0000 28857.8940 0.0000 28857.8940 28857.8940 0.0000 LINE MINIMIZER BRACKET: DX 0.000453566 0.000306428 DU -0.329233 0.150277 DUDX -1451.5 -0.0562657 980.779 LINE MINIMIZER REDUCING GRADIENT FROM 1562.67 TO 1.56267 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: 720 141.3032 1338.8167 2955.0756 486.2516 -37.1953 -1398.3964 0.0000 25443.3793 0.0000 28929.2347 0.0000 28929.2347 28929.2347 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00654029 DU 0 71.3407 DUDX -1562.67 -1562.67 23403.6 PRESSURE: 721 0 0 0 0 0 0 0 0 0 GPRESSURE: 721 0 0 0 0 0 0 0 0 0 ENERGY: 721 124.2603 1338.1931 2917.4746 470.2014 -37.1849 -1400.9980 0.0000 25445.7394 0.0000 28857.6859 0.0000 28857.6859 28857.6859 0.0000 LINE MINIMIZER BRACKET: DX 0.000654029 0.00588626 DU -0.208051 71.5488 DUDX -1562.67 926.687 23403.6 PRESSURE: 722 0 0 0 0 0 0 0 0 0 GPRESSURE: 722 0 0 0 0 0 0 0 0 0 ENERGY: 722 124.2403 1338.6529 2917.3702 469.6986 -37.1843 -1401.0440 0.0000 25445.8394 0.0000 28857.5732 0.0000 28857.5732 28857.5732 0.0000 LINE MINIMIZER BRACKET: DX 0.000410583 0.000243446 DU -0.3208 0.112749 DUDX -1562.67 -0.147152 926.687 LINE MINIMIZER REDUCING GRADIENT FROM 1472.04 TO 1.47204 PRESSURE: 723 0 0 0 0 0 0 0 0 0 GPRESSURE: 723 0 0 0 0 0 0 0 0 0 ENERGY: 723 143.9864 1341.5145 2947.9746 476.9402 -37.1770 -1399.6211 0.0000 25443.2261 0.0000 28916.8437 0.0000 28916.8437 28916.8437 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00653034 DU 0 59.2706 DUDX -1472.04 -1472.04 19638.4 PRESSURE: 724 0 0 0 0 0 0 0 0 0 GPRESSURE: 724 0 0 0 0 0 0 0 0 0 ENERGY: 724 124.5735 1337.8230 2917.4601 470.0971 -37.1838 -1401.0424 0.0000 25445.5723 0.0000 28857.2998 0.0000 28857.2998 28857.2998 0.0000 LINE MINIMIZER BRACKET: DX 0.000653034 0.00587731 DU -0.273394 59.544 DUDX -1472.04 635.148 19638.4 PRESSURE: 725 0 0 0 0 0 0 0 0 0 GPRESSURE: 725 0 0 0 0 0 0 0 0 0 ENERGY: 725 124.4349 1338.0470 2917.3635 469.9694 -37.1840 -1401.0462 0.0000 25445.6527 0.0000 28857.2373 0.0000 28857.2373 28857.2373 0.0000 LINE MINIMIZER BRACKET: DX 0.000456235 0.000196799 DU -0.335846 0.0624519 DUDX -1472.04 0.0302874 635.148 LINE MINIMIZER REDUCING GRADIENT FROM 1501.46 TO 1.50146 PRESSURE: 726 0 0 0 0 0 0 0 0 0 GPRESSURE: 726 0 0 0 0 0 0 0 0 0 ENERGY: 726 145.7788 1338.7947 2955.4384 475.1436 -37.1172 -1400.1986 0.0000 25442.9608 0.0000 28920.8005 0.0000 28920.8005 28920.8005 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00610649 DU 0 63.5632 DUDX -1501.46 -1501.46 22284.8 PRESSURE: 727 0 0 0 0 0 0 0 0 0 GPRESSURE: 727 0 0 0 0 0 0 0 0 0 ENERGY: 727 124.9737 1337.0762 2917.7414 470.1505 -37.1775 -1401.0928 0.0000 25445.3780 0.0000 28857.0494 0.0000 28857.0494 28857.0494 0.0000 LINE MINIMIZER BRACKET: DX 0.000610649 0.00549584 DU -0.187868 63.7511 DUDX -1501.46 885.932 22284.8 PRESSURE: 728 0 0 0 0 0 0 0 0 0 GPRESSURE: 728 0 0 0 0 0 0 0 0 0 ENERGY: 728 124.7323 1337.4094 2917.5118 470.0746 -37.1799 -1401.0789 0.0000 25445.4797 0.0000 28856.9490 0.0000 28856.9490 28856.9490 0.0000 LINE MINIMIZER BRACKET: DX 0.000384023 0.000226625 DU -0.288313 0.100445 DUDX -1501.46 0.00287482 885.932 LINE MINIMIZER REDUCING GRADIENT FROM 1380.57 TO 1.38057 PRESSURE: 729 0 0 0 0 0 0 0 0 0 GPRESSURE: 729 0 0 0 0 0 0 0 0 0 ENERGY: 729 142.1961 1346.3232 2949.6742 468.4368 -37.1256 -1397.3468 0.0000 25442.7211 0.0000 28914.8790 0.0000 28914.8790 28914.8790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00629997 DU 0 57.93 DUDX -1380.57 -1380.57 19768 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: 730 125.0838 1337.3098 2917.5572 469.5897 -37.1747 -1400.8192 0.0000 25445.1986 0.0000 28856.7452 0.0000 28856.7452 28856.7452 0.0000 LINE MINIMIZER BRACKET: DX 0.000629997 0.00566997 DU -0.203746 58.1337 DUDX -1380.57 733.868 19768 PRESSURE: 731 0 0 0 0 0 0 0 0 0 GPRESSURE: 731 0 0 0 0 0 0 0 0 0 ENERGY: 731 124.9265 1337.3194 2917.4618 469.7499 -37.1765 -1400.9121 0.0000 25445.2961 0.0000 28856.6651 0.0000 28856.6651 28856.6651 0.0000 LINE MINIMIZER BRACKET: DX 0.000411352 0.000218644 DU -0.283888 0.0801427 DUDX -1380.57 -0.0416272 733.868 LINE MINIMIZER REDUCING GRADIENT FROM 1538.26 TO 1.53826 PRESSURE: 732 0 0 0 0 0 0 0 0 0 GPRESSURE: 732 0 0 0 0 0 0 0 0 0 ENERGY: 732 135.4654 1348.9235 2936.1954 469.9814 -37.1103 -1397.5874 0.0000 25442.2354 0.0000 28898.1034 0.0000 28898.1034 28898.1034 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00538433 DU 0 41.4383 DUDX -1538.26 -1538.26 16882.5 PRESSURE: 733 0 0 0 0 0 0 0 0 0 GPRESSURE: 733 0 0 0 0 0 0 0 0 0 ENERGY: 733 124.9277 1337.5907 2917.1280 469.5508 -37.1700 -1400.6763 0.0000 25444.9852 0.0000 28856.3361 0.0000 28856.3361 28856.3361 0.0000 LINE MINIMIZER BRACKET: DX 0.000538433 0.0048459 DU -0.329001 41.7673 DUDX -1538.26 316.138 16882.5 PRESSURE: 734 0 0 0 0 0 0 0 0 0 GPRESSURE: 734 0 0 0 0 0 0 0 0 0 ENERGY: 734 124.9109 1337.5305 2917.1500 469.5812 -37.1711 -1400.7180 0.0000 25445.0381 0.0000 28856.3216 0.0000 28856.3216 28856.3216 0.0000 LINE MINIMIZER BRACKET: DX 0.000446638 9.17947e-05 DU -0.343541 0.0145403 DUDX -1538.26 0.0899502 316.138 LINE MINIMIZER REDUCING GRADIENT FROM 1674.47 TO 1.67447 PRESSURE: 735 0 0 0 0 0 0 0 0 0 GPRESSURE: 735 0 0 0 0 0 0 0 0 0 ENERGY: 735 133.3745 1347.7284 2941.4307 467.4217 -37.1076 -1396.7105 0.0000 25441.7701 0.0000 28897.9074 0.0000 28897.9074 28897.9074 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00470908 DU 0 41.5858 DUDX -1674.47 -1674.47 19346.8 PRESSURE: 736 0 0 0 0 0 0 0 0 0 GPRESSURE: 736 0 0 0 0 0 0 0 0 0 ENERGY: 736 124.7244 1337.7294 2917.3080 469.1259 -37.1649 -1400.4024 0.0000 25444.7067 0.0000 28856.0271 0.0000 28856.0271 28856.0271 0.0000 LINE MINIMIZER BRACKET: DX 0.000470908 0.00423817 DU -0.294441 41.8803 DUDX -1674.47 424.037 19346.8 PRESSURE: 737 0 0 0 0 0 0 0 0 0 GPRESSURE: 737 0 0 0 0 0 0 0 0 0 ENERGY: 737 124.7436 1337.6745 2917.2354 469.2136 -37.1662 -1400.4677 0.0000 25444.7736 0.0000 28856.0069 0.0000 28856.0069 28856.0069 0.0000 LINE MINIMIZER BRACKET: DX 0.000375758 9.51503e-05 DU -0.314622 0.0201812 DUDX -1674.47 -0.0792829 424.037 LINE MINIMIZER REDUCING GRADIENT FROM 1409.06 TO 1.40906 PRESSURE: 738 0 0 0 0 0 0 0 0 0 GPRESSURE: 738 0 0 0 0 0 0 0 0 0 ENERGY: 738 134.3747 1348.0295 2946.2009 466.4042 -37.1051 -1397.3336 0.0000 25441.1570 0.0000 28901.7276 0.0000 28901.7276 28901.7276 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00533996 DU 0 45.7207 DUDX -1409.06 -1409.06 18512 PRESSURE: 739 0 0 0 0 0 0 0 0 0 GPRESSURE: 739 0 0 0 0 0 0 0 0 0 ENERGY: 739 124.6068 1337.8814 2917.6083 468.6708 -37.1602 -1400.2268 0.0000 25444.4075 0.0000 28855.7878 0.0000 28855.7878 28855.7878 0.0000 LINE MINIMIZER BRACKET: DX 0.000533996 0.00480596 DU -0.219172 45.9399 DUDX -1409.06 588.143 18512 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: 740 124.6218 1337.8014 2917.4399 468.8246 -37.1620 -1400.2994 0.0000 25444.5152 0.0000 28855.7415 0.0000 28855.7415 28855.7415 0.0000 LINE MINIMIZER BRACKET: DX 0.00037674 0.000157256 DU -0.265402 0.0462296 DUDX -1409.06 -0.0259724 588.143 LINE MINIMIZER REDUCING GRADIENT FROM 1328.19 TO 1.32819 PRESSURE: 741 0 0 0 0 0 0 0 0 0 GPRESSURE: 741 0 0 0 0 0 0 0 0 0 ENERGY: 741 134.6596 1351.7324 2937.7903 466.1266 -37.1162 -1400.1197 0.0000 25440.7012 0.0000 28893.7741 0.0000 28893.7741 28893.7741 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00551581 DU 0 38.0326 DUDX -1328.19 -1328.19 15126.3 PRESSURE: 742 0 0 0 0 0 0 0 0 0 GPRESSURE: 742 0 0 0 0 0 0 0 0 0 ENERGY: 742 124.5866 1338.4649 2917.4362 468.3453 -37.1576 -1400.3428 0.0000 25444.1294 0.0000 28855.4621 0.0000 28855.4621 28855.4621 0.0000 LINE MINIMIZER BRACKET: DX 0.000551581 0.00496423 DU -0.279468 38.312 DUDX -1328.19 315.039 15126.3 PRESSURE: 743 0 0 0 0 0 0 0 0 0 GPRESSURE: 743 0 0 0 0 0 0 0 0 0 ENERGY: 743 124.5755 1338.3252 2917.4019 468.4336 -37.1584 -1400.3356 0.0000 25444.2033 0.0000 28855.4454 0.0000 28855.4454 28855.4454 0.0000 LINE MINIMIZER BRACKET: DX 0.000445844 0.000105737 DU -0.296111 0.0166428 DUDX -1328.19 -0.00767153 315.039 LINE MINIMIZER REDUCING GRADIENT FROM 1410.08 TO 1.41008 PRESSURE: 744 0 0 0 0 0 0 0 0 0 GPRESSURE: 744 0 0 0 0 0 0 0 0 0 ENERGY: 744 138.8004 1353.1751 2931.6448 469.1988 -37.0918 -1402.1919 0.0000 25440.4506 0.0000 28893.9859 0.0000 28893.9859 28893.9859 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0051055 DU 0 38.5404 DUDX -1410.08 -1410.08 16496.8 PRESSURE: 745 0 0 0 0 0 0 0 0 0 GPRESSURE: 745 0 0 0 0 0 0 0 0 0 ENERGY: 745 124.7162 1339.1242 2916.9275 468.3179 -37.1519 -1400.5742 0.0000 25443.8236 0.0000 28855.1834 0.0000 28855.1834 28855.1834 0.0000 LINE MINIMIZER BRACKET: DX 0.00051055 0.00459495 DU -0.262007 38.8025 DUDX -1410.08 383.505 16496.8 PRESSURE: 746 0 0 0 0 0 0 0 0 0 GPRESSURE: 746 0 0 0 0 0 0 0 0 0 ENERGY: 746 124.6622 1338.9405 2916.9934 468.3391 -37.1533 -1400.5241 0.0000 25443.9047 0.0000 28855.1625 0.0000 28855.1625 28855.1625 0.0000 LINE MINIMIZER BRACKET: DX 0.000401372 0.000109178 DU -0.28293 0.0209236 DUDX -1410.08 0.00316193 383.505 LINE MINIMIZER REDUCING GRADIENT FROM 1193.07 TO 1.19307 PRESSURE: 747 0 0 0 0 0 0 0 0 0 GPRESSURE: 747 0 0 0 0 0 0 0 0 0 ENERGY: 747 132.0514 1349.1013 2941.0361 467.4071 -37.1028 -1402.9069 0.0000 25440.5711 0.0000 28890.1574 0.0000 28890.1574 28890.1574 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0057921 DU 0 34.9949 DUDX -1193.07 -1193.07 13264.1 PRESSURE: 748 0 0 0 0 0 0 0 0 0 GPRESSURE: 748 0 0 0 0 0 0 0 0 0 ENERGY: 748 124.7242 1339.5413 2916.9852 468.0237 -37.1484 -1400.8018 0.0000 25443.5669 0.0000 28854.8910 0.0000 28854.8910 28854.8910 0.0000 LINE MINIMIZER BRACKET: DX 0.00057921 0.00521289 DU -0.271495 35.2664 DUDX -1193.07 255.819 13264.1 PRESSURE: 749 0 0 0 0 0 0 0 0 0 GPRESSURE: 749 0 0 0 0 0 0 0 0 0 ENERGY: 749 124.7022 1339.4285 2916.9476 468.0758 -37.1493 -1400.7534 0.0000 25443.6264 0.0000 28854.8779 0.0000 28854.8779 28854.8779 0.0000 LINE MINIMIZER BRACKET: DX 0.000476959 0.000102251 DU -0.284581 0.0130856 DUDX -1193.07 0.0788575 255.819 LINE MINIMIZER REDUCING GRADIENT FROM 2066.52 TO 2.06652 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: 750 128.2366 1343.7976 2924.9721 467.2245 -37.1137 -1402.0324 0.0000 25440.6509 0.0000 28865.7356 0.0000 28865.7356 28865.7356 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00370532 DU 0 10.8576 DUDX -2066.52 -2066.52 7923.49 PRESSURE: 751 0 0 0 0 0 0 0 0 0 GPRESSURE: 751 0 0 0 0 0 0 0 0 0 ENERGY: 751 124.6048 1339.8505 2917.0857 467.7509 -37.1422 -1401.0666 0.0000 25443.0038 0.0000 28854.0868 0.0000 28854.0868 28854.0868 0.0000 LINE MINIMIZER BRACKET: DX 0.0007662 0.00293912 DU -0.791108 11.6488 DUDX -2066.52 1.22416 7923.49 LINE MINIMIZER REDUCING GRADIENT FROM 4248.43 TO 4.24843 PRESSURE: 752 0 0 0 0 0 0 0 0 0 GPRESSURE: 752 0 0 0 0 0 0 0 0 0 ENERGY: 752 127.0585 1341.2996 2939.0935 468.8893 -37.1126 -1401.7384 0.0000 25440.3431 0.0000 28877.8329 0.0000 28877.8329 28877.8329 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00241036 DU 0 23.7461 DUDX -4248.43 -4248.43 23961.5 PRESSURE: 753 0 0 0 0 0 0 0 0 0 GPRESSURE: 753 0 0 0 0 0 0 0 0 0 ENERGY: 753 124.5929 1339.7600 2917.0715 467.6416 -37.1380 -1401.2103 0.0000 25442.5971 0.0000 28853.3149 0.0000 28853.3149 28853.3149 0.0000 LINE MINIMIZER BRACKET: DX 0.000363128 0.00204724 DU -0.771946 24.518 DUDX -4248.43 -3.20191 23961.5 LINE MINIMIZER REDUCING GRADIENT FROM 4166.91 TO 4.16691 PRESSURE: 754 0 0 0 0 0 0 0 0 0 GPRESSURE: 754 0 0 0 0 0 0 0 0 0 ENERGY: 754 128.8450 1340.2416 2923.8092 469.2635 -37.1061 -1402.1794 0.0000 25440.1079 0.0000 28862.9818 0.0000 28862.9818 28862.9818 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024037 DU 0 9.66689 DUDX -4166.91 -4166.91 12229.3 PRESSURE: 755 0 0 0 0 0 0 0 0 0 GPRESSURE: 755 0 0 0 0 0 0 0 0 0 ENERGY: 755 124.7428 1339.4212 2916.6979 467.8625 -37.1302 -1401.5111 0.0000 25441.9554 0.0000 28852.0384 0.0000 28852.0384 28852.0384 0.0000 LINE MINIMIZER BRACKET: DX 0.000611581 0.00179211 DU -1.27642 10.9433 DUDX -4166.91 -5.97638 12229.3 PRESSURE: 756 0 0 0 0 0 0 0 0 0 GPRESSURE: 756 0 0 0 0 0 0 0 0 0 ENERGY: 756 124.9063 1339.3815 2916.8586 467.9520 -37.1278 -1401.5923 0.0000 25441.7684 0.0000 28852.1467 0.0000 28852.1467 28852.1467 0.0000 LINE MINIMIZER BRACKET: DX 0.000611581 0.000179211 DU -1.27642 0.108255 DUDX -4166.91 -5.97638 1214.72 PRESSURE: 757 0 0 0 0 0 0 0 0 0 GPRESSURE: 757 0 0 0 0 0 0 0 0 0 ENERGY: 757 124.7567 1339.4160 2916.7085 467.8709 -37.1299 -1401.5194 0.0000 25441.9367 0.0000 28852.0394 0.0000 28852.0394 28852.0394 0.0000 LINE MINIMIZER BRACKET: DX 0.000611581 1.79211e-05 DU -1.27642 0.000966432 DUDX -4166.91 -5.97638 116.066 PRESSURE: 758 0 0 0 0 0 0 0 0 0 GPRESSURE: 758 0 0 0 0 0 0 0 0 0 ENERGY: 758 124.7441 1339.4207 2916.6989 467.8633 -37.1302 -1401.5119 0.0000 25441.9535 0.0000 28852.0384 0.0000 28852.0384 28852.0384 0.0000 LINE MINIMIZER BRACKET: DX 1.79211e-06 1.6129e-05 DU -3.05246e-05 0.000996956 DUDX -5.97638 6.22759 116.066 PRESSURE: 759 0 0 0 0 0 0 0 0 0 GPRESSURE: 759 0 0 0 0 0 0 0 0 0 ENERGY: 759 124.7439 1339.4207 2916.6988 467.8632 -37.1302 -1401.5118 0.0000 25441.9537 0.0000 28852.0384 0.0000 28852.0384 28852.0384 0.0000 LINE MINIMIZER BRACKET: DX 1.55221e-06 2.39905e-07 DU -6.24714e-05 3.19468e-05 DUDX -5.97638 4.59382 6.22759 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: 760 124.7438 1339.4208 2916.6987 467.8631 -37.1302 -1401.5117 0.0000 25441.9539 0.0000 28852.0385 0.0000 28852.0385 28852.0385 0.0000 LINE MINIMIZER BRACKET: DX 1.55221e-07 2.39905e-07 DU -7.13617e-05 3.19468e-05 DUDX 3.53675 4.59382 6.22759 PRESSURE: 761 0 0 0 0 0 0 0 0 0 GPRESSURE: 761 0 0 0 0 0 0 0 0 0 ENERGY: 761 124.7439 1339.4207 2916.6988 467.8632 -37.1302 -1401.5118 0.0000 25441.9537 0.0000 28852.0384 0.0000 28852.0384 28852.0384 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6088.99 TO 6.08899 PRESSURE: 762 0 0 0 0 0 0 0 0 0 GPRESSURE: 762 0 0 0 0 0 0 0 0 0 ENERGY: 762 128.6906 1339.1747 2927.3199 469.2566 -37.1118 -1402.2887 0.0000 25439.6067 0.0000 28864.6480 0.0000 28864.6480 28864.6480 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00161861 DU 0 12.6097 DUDX -6088.99 -6088.99 21699.7 PRESSURE: 763 0 0 0 0 0 0 0 0 0 GPRESSURE: 763 0 0 0 0 0 0 0 0 0 ENERGY: 763 125.0788 1338.9853 2916.3680 467.9492 -37.1264 -1401.7306 0.0000 25441.4312 0.0000 28850.9555 0.0000 28850.9555 28850.9555 0.0000 LINE MINIMIZER BRACKET: DX 0.000355047 0.00126356 DU -1.08293 13.6926 DUDX -6088.99 -9.52866 21699.7 PRESSURE: 764 0 0 0 0 0 0 0 0 0 GPRESSURE: 764 0 0 0 0 0 0 0 0 0 ENERGY: 764 125.2695 1338.8820 2916.6107 468.0096 -37.1251 -1401.8020 0.0000 25441.2464 0.0000 28851.0911 0.0000 28851.0911 28851.0911 0.0000 LINE MINIMIZER BRACKET: DX 0.000355047 0.000126356 DU -1.08293 0.135695 DUDX -6088.99 -9.52866 2156.43 PRESSURE: 765 0 0 0 0 0 0 0 0 0 GPRESSURE: 765 0 0 0 0 0 0 0 0 0 ENERGY: 765 125.0962 1338.9737 2916.3838 467.9546 -37.1263 -1401.7379 0.0000 25441.4127 0.0000 28850.9567 0.0000 28850.9567 28850.9567 0.0000 LINE MINIMIZER BRACKET: DX 0.000355047 1.26356e-05 DU -1.08293 0.00127859 DUDX -6088.99 -9.52866 207.013 PRESSURE: 766 0 0 0 0 0 0 0 0 0 GPRESSURE: 766 0 0 0 0 0 0 0 0 0 ENERGY: 766 125.0805 1338.9841 2916.3695 467.9497 -37.1264 -1401.7314 0.0000 25441.4294 0.0000 28850.9555 0.0000 28850.9555 28850.9555 0.0000 LINE MINIMIZER BRACKET: DX 0.000355047 1.26356e-06 DU -1.08293 2.4088e-05 DUDX -6088.99 -9.52866 12.1249 PRESSURE: 767 0 0 0 0 0 0 0 0 0 GPRESSURE: 767 0 0 0 0 0 0 0 0 0 ENERGY: 767 125.0791 1338.9851 2916.3683 467.9493 -37.1264 -1401.7308 0.0000 25441.4309 0.0000 28850.9554 0.0000 28850.9554 28850.9554 0.0000 LINE MINIMIZER BRACKET: DX 2.10548e-07 1.05301e-06 DU -4.24535e-05 6.65415e-05 DUDX -9.52866 -5.92075 12.1249 LINE MINIMIZER REDUCING GRADIENT FROM 4551.01 TO 4.55101 PRESSURE: 768 0 0 0 0 0 0 0 0 0 GPRESSURE: 768 0 0 0 0 0 0 0 0 0 ENERGY: 768 127.5892 1337.3571 2927.1722 471.7137 -37.1040 -1403.4949 0.0000 25439.1551 0.0000 28862.3882 0.0000 28862.3882 28862.3882 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213656 DU 0 11.4328 DUDX -4551.01 -4551.01 15196.6 PRESSURE: 769 0 0 0 0 0 0 0 0 0 GPRESSURE: 769 0 0 0 0 0 0 0 0 0 ENERGY: 769 125.0137 1338.1972 2916.4270 468.6124 -37.1216 -1402.1858 0.0000 25440.9000 0.0000 28849.8428 0.0000 28849.8428 28849.8428 0.0000 LINE MINIMIZER BRACKET: DX 0.000490984 0.00164558 DU -1.11261 12.5454 DUDX -4551.01 16.2415 15196.6 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: 770 125.0028 1338.2649 2916.3557 468.5407 -37.1221 -1402.1416 0.0000 25440.9528 0.0000 28849.8531 0.0000 28849.8531 28849.8531 0.0000 LINE MINIMIZER BRACKET: DX 4.90984e-05 0.00164558 DU -0.0103246 12.5454 DUDX -439.832 16.2415 15196.6 PRESSURE: 771 0 0 0 0 0 0 0 0 0 GPRESSURE: 771 0 0 0 0 0 0 0 0 0 ENERGY: 771 125.0124 1338.2038 2916.4192 468.6052 -37.1217 -1402.1814 0.0000 25440.9052 0.0000 28849.8428 0.0000 28849.8428 28849.8428 0.0000 LINE MINIMIZER BRACKET: DX 4.41885e-05 4.90984e-06 DU -0.0103367 1.21053e-05 DUDX -439.832 -29.3578 16.2415 LINE MINIMIZER REDUCING GRADIENT FROM 5887.71 TO 5.88771 PRESSURE: 772 0 0 0 0 0 0 0 0 0 GPRESSURE: 772 0 0 0 0 0 0 0 0 0 ENERGY: 772 128.8410 1335.7581 2927.8238 472.7215 -37.0980 -1404.1126 0.0000 25438.6571 0.0000 28862.5910 0.0000 28862.5910 28862.5910 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0016452 DU 0 12.7482 DUDX -5887.71 -5887.71 21368 PRESSURE: 773 0 0 0 0 0 0 0 0 0 GPRESSURE: 773 0 0 0 0 0 0 0 0 0 ENERGY: 773 125.1260 1337.2695 2916.4521 469.2995 -37.1169 -1402.6447 0.0000 25440.4123 0.0000 28848.7978 0.0000 28848.7978 28848.7978 0.0000 LINE MINIMIZER BRACKET: DX 0.000355169 0.00129003 DU -1.045 13.7932 DUDX -5887.71 2.90071 21368 LINE MINIMIZER REDUCING GRADIENT FROM 4113.54 TO 4.11354 PRESSURE: 774 0 0 0 0 0 0 0 0 0 GPRESSURE: 774 0 0 0 0 0 0 0 0 0 ENERGY: 774 129.6682 1334.7802 2931.0780 476.2137 -37.0854 -1405.1873 0.0000 25437.9219 0.0000 28867.3894 0.0000 28867.3894 28867.3894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00230857 DU 0 18.5916 DUDX -4113.54 -4113.54 20098.5 PRESSURE: 775 0 0 0 0 0 0 0 0 0 GPRESSURE: 775 0 0 0 0 0 0 0 0 0 ENERGY: 775 125.3101 1336.4893 2916.2104 470.2280 -37.1118 -1403.1101 0.0000 25439.9849 0.0000 28848.0008 0.0000 28848.0008 28848.0008 0.0000 LINE MINIMIZER BRACKET: DX 0.000390257 0.00191831 DU -0.797026 19.3886 DUDX -4113.54 27.593 20098.5 PRESSURE: 776 0 0 0 0 0 0 0 0 0 GPRESSURE: 776 0 0 0 0 0 0 0 0 0 ENERGY: 776 125.2810 1336.5608 2916.1842 470.1307 -37.1123 -1403.0642 0.0000 25440.0274 0.0000 28848.0077 0.0000 28848.0077 28848.0077 0.0000 LINE MINIMIZER BRACKET: DX 3.90257e-05 0.00191831 DU -0.00693421 19.3886 DUDX -386.012 27.593 20098.5 PRESSURE: 777 0 0 0 0 0 0 0 0 0 GPRESSURE: 777 0 0 0 0 0 0 0 0 0 ENERGY: 777 125.3071 1336.4964 2916.2072 470.2182 -37.1119 -1403.1055 0.0000 25439.9891 0.0000 28848.0007 0.0000 28848.0007 28848.0007 0.0000 LINE MINIMIZER BRACKET: DX 3.51231e-05 3.90257e-06 DU -0.00700329 6.90828e-05 DUDX -386.012 -13.7588 27.593 PRESSURE: 778 0 0 0 0 0 0 0 0 0 GPRESSURE: 778 0 0 0 0 0 0 0 0 0 ENERGY: 778 125.3077 1336.4949 2916.2079 470.2204 -37.1118 -1403.1065 0.0000 25439.9881 0.0000 28848.0006 0.0000 28848.0006 28848.0006 0.0000 LINE MINIMIZER BRACKET: DX 8.5336e-07 3.04921e-06 DU -5.35159e-05 0.000122599 DUDX -13.7588 -4.7164 27.593 PRESSURE: 779 0 0 0 0 0 0 0 0 0 GPRESSURE: 779 0 0 0 0 0 0 0 0 0 ENERGY: 779 125.3080 1336.4943 2916.2082 470.2211 -37.1118 -1403.1069 0.0000 25439.9878 0.0000 28848.0007 0.0000 28848.0007 28848.0007 0.0000 LINE MINIMIZER BRACKET: DX 8.5336e-07 3.04921e-07 DU -5.35159e-05 5.17265e-05 DUDX -13.7588 -4.7164 -1.48533 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: 780 125.3077 1336.4949 2916.2079 470.2204 -37.1118 -1403.1065 0.0000 25439.9881 0.0000 28848.0006 0.0000 28848.0006 28848.0006 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3765.82 TO 3.76582 PRESSURE: 781 0 0 0 0 0 0 0 0 0 GPRESSURE: 781 0 0 0 0 0 0 0 0 0 ENERGY: 781 130.8781 1337.1567 2931.3437 471.9733 -37.1109 -1404.1892 0.0000 25437.4098 0.0000 28867.4615 0.0000 28867.4615 28867.4615 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247584 DU 0 19.4609 DUDX -3765.82 -3765.82 19525.4 PRESSURE: 782 0 0 0 0 0 0 0 0 0 GPRESSURE: 782 0 0 0 0 0 0 0 0 0 ENERGY: 782 125.4546 1336.2851 2916.0546 470.3086 -37.1119 -1403.3132 0.0000 25439.5645 0.0000 28847.2423 0.0000 28847.2423 28847.2423 0.0000 LINE MINIMIZER BRACKET: DX 0.000400974 0.00207486 DU -0.75835 20.2193 DUDX -3765.82 -14.5831 19525.4 PRESSURE: 783 0 0 0 0 0 0 0 0 0 GPRESSURE: 783 0 0 0 0 0 0 0 0 0 ENERGY: 783 125.6441 1336.2248 2916.3695 470.3839 -37.1119 -1403.4155 0.0000 25439.3461 0.0000 28847.4410 0.0000 28847.4410 28847.4410 0.0000 LINE MINIMIZER BRACKET: DX 0.000400974 0.000207486 DU -0.75835 0.198721 DUDX -3765.82 -14.5831 1931.42 PRESSURE: 784 0 0 0 0 0 0 0 0 0 GPRESSURE: 784 0 0 0 0 0 0 0 0 0 ENERGY: 784 125.4701 1336.2776 2916.0740 470.3152 -37.1119 -1403.3236 0.0000 25439.5426 0.0000 28847.2439 0.0000 28847.2439 28847.2439 0.0000 LINE MINIMIZER BRACKET: DX 0.000400974 2.07486e-05 DU -0.75835 0.00166044 DUDX -3765.82 -14.5831 179.882 PRESSURE: 785 0 0 0 0 0 0 0 0 0 GPRESSURE: 785 0 0 0 0 0 0 0 0 0 ENERGY: 785 125.4561 1336.2844 2916.0564 470.3092 -37.1119 -1403.3143 0.0000 25439.5623 0.0000 28847.2423 0.0000 28847.2423 28847.2423 0.0000 LINE MINIMIZER BRACKET: DX 2.07486e-06 1.86738e-05 DU -2.96031e-05 0.00169004 DUDX -14.5831 4.86193 179.882 PRESSURE: 786 0 0 0 0 0 0 0 0 0 GPRESSURE: 786 0 0 0 0 0 0 0 0 0 ENERGY: 786 125.4560 1336.2845 2916.0562 470.3091 -37.1119 -1403.3141 0.0000 25439.5625 0.0000 28847.2422 0.0000 28847.2422 28847.2422 0.0000 LINE MINIMIZER BRACKET: DX 1.81119e-06 2.63673e-07 DU -8.55769e-05 5.59738e-05 DUDX -14.5831 2.39085 4.86193 LINE MINIMIZER REDUCING GRADIENT FROM 4282.95 TO 4.28295 PRESSURE: 787 0 0 0 0 0 0 0 0 0 GPRESSURE: 787 0 0 0 0 0 0 0 0 0 ENERGY: 787 129.3739 1334.3728 2927.1963 473.5778 -37.1029 -1404.6399 0.0000 25436.9114 0.0000 28859.6894 0.0000 28859.6894 28859.6894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00212059 DU 0 12.4472 DUDX -4282.95 -4282.95 15993 PRESSURE: 788 0 0 0 0 0 0 0 0 0 GPRESSURE: 788 0 0 0 0 0 0 0 0 0 ENERGY: 788 125.6131 1335.5480 2916.0669 470.7966 -37.1103 -1403.6247 0.0000 25438.9963 0.0000 28846.2859 0.0000 28846.2859 28846.2859 0.0000 LINE MINIMIZER BRACKET: DX 0.000447291 0.00167329 DU -0.95634 13.4035 DUDX -4282.95 6.72741 15993 PRESSURE: 789 0 0 0 0 0 0 0 0 0 GPRESSURE: 789 0 0 0 0 0 0 0 0 0 ENERGY: 789 125.5815 1335.6136 2916.0091 470.7430 -37.1105 -1403.5943 0.0000 25439.0528 0.0000 28846.2952 0.0000 28846.2952 28846.2952 0.0000 LINE MINIMIZER BRACKET: DX 4.47291e-05 0.00167329 DU -0.00936733 13.4035 DUDX -422.256 6.72741 15993 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: 790 125.6098 1335.5545 2916.0605 470.7912 -37.1103 -1403.6216 0.0000 25439.0019 0.0000 28846.2859 0.0000 28846.2859 28846.2859 0.0000 LINE MINIMIZER BRACKET: DX 4.47291e-06 0.00167329 DU -6.8667e-05 13.4035 DUDX -36.1674 6.72741 15993 PRESSURE: 791 0 0 0 0 0 0 0 0 0 GPRESSURE: 791 0 0 0 0 0 0 0 0 0 ENERGY: 791 125.6126 1335.5490 2916.0659 470.7958 -37.1103 -1403.6242 0.0000 25438.9971 0.0000 28846.2859 0.0000 28846.2859 28846.2859 0.0000 LINE MINIMIZER BRACKET: DX 6.81438e-07 0.00167329 DU -1.36136e-06 13.4035 DUDX 0.192525 6.72741 15993 PRESSURE: 792 0 0 0 0 0 0 0 0 0 GPRESSURE: 792 0 0 0 0 0 0 0 0 0 ENERGY: 792 125.6131 1335.5480 2916.0669 470.7966 -37.1103 -1403.6247 0.0000 25438.9963 0.0000 28846.2859 0.0000 28846.2859 28846.2859 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 4788.78 TO 4.78878 PRESSURE: 793 0 0 0 0 0 0 0 0 0 GPRESSURE: 793 0 0 0 0 0 0 0 0 0 ENERGY: 793 126.4561 1336.2342 2924.1261 471.9204 -37.1115 -1404.6021 0.0000 25436.4229 0.0000 28853.4462 0.0000 28853.4462 28853.4462 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184495 DU 0 7.16034 DUDX -4788.78 -4788.78 12557.2 PRESSURE: 794 0 0 0 0 0 0 0 0 0 GPRESSURE: 794 0 0 0 0 0 0 0 0 0 ENERGY: 794 125.3724 1335.4060 2916.1252 470.9228 -37.1109 -1403.9277 0.0000 25438.2774 0.0000 28845.0652 0.0000 28845.0652 28845.0652 0.0000 LINE MINIMIZER BRACKET: DX 0.000509527 0.00133542 DU -1.22067 8.38101 DUDX -4788.78 -2.14509 12557.2 LINE MINIMIZER REDUCING GRADIENT FROM 7583.89 TO 7.58389 PRESSURE: 795 0 0 0 0 0 0 0 0 0 GPRESSURE: 795 0 0 0 0 0 0 0 0 0 ENERGY: 795 126.0607 1335.3106 2919.8872 474.2418 -37.0974 -1405.5611 0.0000 25435.7124 0.0000 28848.5542 0.0000 28848.5542 28848.5542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00120864 DU 0 3.48897 DUDX -7583.89 -7583.89 13328.5 PRESSURE: 796 0 0 0 0 0 0 0 0 0 GPRESSURE: 796 0 0 0 0 0 0 0 0 0 ENERGY: 796 125.1132 1335.0397 2915.6112 471.9662 -37.1064 -1404.5548 0.0000 25437.3392 0.0000 28843.4082 0.0000 28843.4082 28843.4082 0.0000 LINE MINIMIZER BRACKET: DX 0.000437711 0.000770927 DU -1.65698 5.14596 DUDX -7583.89 9.53369 13328.5 PRESSURE: 797 0 0 0 0 0 0 0 0 0 GPRESSURE: 797 0 0 0 0 0 0 0 0 0 ENERGY: 797 125.1129 1335.0594 2915.5666 471.8537 -37.1069 -1404.4939 0.0000 25437.4325 0.0000 28843.4244 0.0000 28843.4244 28843.4244 0.0000 LINE MINIMIZER BRACKET: DX 4.37711e-05 0.000770927 DU -0.0161689 5.14596 DUDX -748.894 9.53369 13328.5 PRESSURE: 798 0 0 0 0 0 0 0 0 0 GPRESSURE: 798 0 0 0 0 0 0 0 0 0 ENERGY: 798 125.1129 1335.0415 2915.6058 471.9549 -37.1065 -1404.5487 0.0000 25437.3485 0.0000 28843.4083 0.0000 28843.4083 28843.4083 0.0000 LINE MINIMIZER BRACKET: DX 4.37711e-06 0.000770927 DU -0.00011363 5.14596 DUDX -66.2979 9.53369 13328.5 PRESSURE: 799 0 0 0 0 0 0 0 0 0 GPRESSURE: 799 0 0 0 0 0 0 0 0 0 ENERGY: 799 125.1132 1335.0399 2915.6104 471.9647 -37.1064 -1404.5540 0.0000 25437.3404 0.0000 28843.4082 0.0000 28843.4082 28843.4082 0.0000 LINE MINIMIZER BRACKET: DX 3.78926e-06 5.87848e-07 DU -0.000130012 1.63818e-05 DUDX -66.2979 -0.650286 9.53369 LINE MINIMIZER REDUCING GRADIENT FROM 6986.79 TO 6.98679 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 0.0197665 s/step 0.228779 days/ns 88.9688 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 126.8887 1333.1353 2923.0487 474.6037 -37.1020 -1406.0611 0.0000 25434.7263 0.0000 28849.2397 0.0000 28849.2397 28849.2397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129087 DU 0 5.83147 DUDX -6986.79 -6986.79 15981.8 PRESSURE: 801 0 0 0 0 0 0 0 0 0 GPRESSURE: 801 0 0 0 0 0 0 0 0 0 ENERGY: 801 125.1882 1334.1756 2915.7040 472.5845 -37.1054 -1405.0427 0.0000 25436.5381 0.0000 28842.0423 0.0000 28842.0423 28842.0423 0.0000 LINE MINIMIZER BRACKET: DX 0.000391986 0.000898881 DU -1.36593 7.1974 DUDX -6986.79 13.494 15981.8 PRESSURE: 802 0 0 0 0 0 0 0 0 0 GPRESSURE: 802 0 0 0 0 0 0 0 0 0 ENERGY: 802 125.1622 1334.2508 2915.6095 472.5154 -37.1055 -1404.9950 0.0000 25436.6180 0.0000 28842.0555 0.0000 28842.0555 28842.0555 0.0000 LINE MINIMIZER BRACKET: DX 3.91986e-05 0.000898881 DU -0.0132008 7.1974 DUDX -685.481 13.494 15981.8 PRESSURE: 803 0 0 0 0 0 0 0 0 0 GPRESSURE: 803 0 0 0 0 0 0 0 0 0 ENERGY: 803 125.1854 1334.1830 2915.6937 472.5775 -37.1054 -1405.0379 0.0000 25436.5460 0.0000 28842.0423 0.0000 28842.0423 28842.0423 0.0000 LINE MINIMIZER BRACKET: DX 3.91986e-06 0.000898881 DU -3.55452e-05 7.1974 DUDX -56.393 13.494 15981.8 PRESSURE: 804 0 0 0 0 0 0 0 0 0 GPRESSURE: 804 0 0 0 0 0 0 0 0 0 ENERGY: 804 125.1873 1334.1778 2915.7009 472.5824 -37.1054 -1405.0412 0.0000 25436.5405 0.0000 28842.0423 0.0000 28842.0423 28842.0423 0.0000 LINE MINIMIZER BRACKET: DX 2.74765e-06 1.1722e-06 DU -4.15756e-05 6.03037e-06 DUDX -56.393 -7.40475 13.494 LINE MINIMIZER REDUCING GRADIENT FROM 6236.51 TO 6.23651 PRESSURE: 805 0 0 0 0 0 0 0 0 0 GPRESSURE: 805 0 0 0 0 0 0 0 0 0 ENERGY: 805 127.5637 1332.4323 2921.5951 475.0614 -37.1171 -1406.4965 0.0000 25433.7761 0.0000 28846.8148 0.0000 28846.8148 28846.8148 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00142451 DU 0 4.77257 DUDX -6236.51 -6236.51 12940.1 PRESSURE: 806 0 0 0 0 0 0 0 0 0 GPRESSURE: 806 0 0 0 0 0 0 0 0 0 ENERGY: 806 125.3615 1333.3211 2915.7136 473.2220 -37.1096 -1405.5441 0.0000 25435.6325 0.0000 28840.5971 0.0000 28840.5971 28840.5971 0.0000 LINE MINIMIZER BRACKET: DX 0.000463344 0.000961169 DU -1.4452 6.21777 DUDX -6236.51 -0.91887 12940.1 LINE MINIMIZER REDUCING GRADIENT FROM 6660.5 TO 6.6605 PRESSURE: 807 0 0 0 0 0 0 0 0 0 GPRESSURE: 807 0 0 0 0 0 0 0 0 0 ENERGY: 807 126.5540 1332.4115 2921.8387 475.6298 -37.1149 -1406.8999 0.0000 25432.6664 0.0000 28845.0856 0.0000 28845.0856 28845.0856 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00131316 DU 0 4.48852 DUDX -6660.5 -6660.5 13512 PRESSURE: 808 0 0 0 0 0 0 0 0 0 GPRESSURE: 808 0 0 0 0 0 0 0 0 0 ENERGY: 808 125.3442 1332.7643 2915.6817 473.8502 -37.1117 -1406.0217 0.0000 25434.6437 0.0000 28839.1508 0.0000 28839.1508 28839.1508 0.0000 LINE MINIMIZER BRACKET: DX 0.000433906 0.000879257 DU -1.4463 5.93482 DUDX -6660.5 -4.94498 13512 LINE MINIMIZER REDUCING GRADIENT FROM 7586.95 TO 7.58695 PRESSURE: 809 0 0 0 0 0 0 0 0 0 GPRESSURE: 809 0 0 0 0 0 0 0 0 0 ENERGY: 809 125.3428 1333.8406 2918.3177 474.4776 -37.1151 -1406.2624 0.0000 25431.6469 0.0000 28840.2481 0.0000 28840.2481 28840.2481 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00114142 DU 0 1.09733 DUDX -7586.95 -7586.95 9537.97 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: 810 124.8916 1332.9681 2915.3403 473.9940 -37.1136 -1406.1587 0.0000 25433.3042 0.0000 28837.2258 0.0000 28837.2258 28837.2258 0.0000 LINE MINIMIZER BRACKET: DX 0.000506524 0.000634892 DU -1.92493 3.02226 DUDX -7586.95 -8.23531 9537.97 PRESSURE: 811 0 0 0 0 0 0 0 0 0 GPRESSURE: 811 0 0 0 0 0 0 0 0 0 ENERGY: 811 124.8853 1333.0244 2915.4677 474.0272 -37.1138 -1406.1726 0.0000 25433.1373 0.0000 28837.2555 0.0000 28837.2555 28837.2555 0.0000 LINE MINIMIZER BRACKET: DX 0.000506524 6.34892e-05 DU -1.92493 0.0296646 DUDX -7586.95 -8.23531 943.979 PRESSURE: 812 0 0 0 0 0 0 0 0 0 GPRESSURE: 812 0 0 0 0 0 0 0 0 0 ENERGY: 812 124.8905 1332.9734 2915.3514 473.9972 -37.1136 -1406.1602 0.0000 25433.2875 0.0000 28837.2261 0.0000 28837.2261 28837.2261 0.0000 LINE MINIMIZER BRACKET: DX 0.000506524 6.34892e-06 DU -1.92493 0.000232033 DUDX -7586.95 -8.23531 86.9638 PRESSURE: 813 0 0 0 0 0 0 0 0 0 GPRESSURE: 813 0 0 0 0 0 0 0 0 0 ENERGY: 813 124.8915 1332.9686 2915.3414 473.9943 -37.1136 -1406.1589 0.0000 25433.3025 0.0000 28837.2258 0.0000 28837.2258 28837.2258 0.0000 LINE MINIMIZER BRACKET: DX 6.34892e-07 5.71403e-06 DU -1.28266e-05 0.00024486 DUDX -8.23531 1.28431 86.9638 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 8716.71 TO 8.71671 PRESSURE: 814 0 0 0 0 0 0 0 0 0 GPRESSURE: 814 0 0 0 0 0 0 0 0 0 ENERGY: 814 187.8206 1358.0344 3743.8935 538.8685 -37.1446 -1401.7582 0.0000 25433.1124 0.0000 29822.8267 0.0000 29822.8267 29822.8267 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00598046 DU 0 985.601 DUDX -8716.71 -8716.71 332350 PRESSURE: 815 0 0 0 0 0 0 0 0 0 GPRESSURE: 815 0 0 0 0 0 0 0 0 0 ENERGY: 815 124.6697 1331.7304 2921.5288 474.6833 -37.1167 -1406.1254 0.0000 25433.2712 0.0000 28842.6413 0.0000 28842.6413 28842.6413 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000598046 DU 0 5.41548 DUDX -8716.71 -8716.71 26822.1 PRESSURE: 816 0 0 0 0 0 0 0 0 0 GPRESSURE: 816 0 0 0 0 0 0 0 0 0 ENERGY: 816 124.7036 1332.5883 2915.2298 474.0437 -37.1144 -1406.1590 0.0000 25433.2946 0.0000 28836.5866 0.0000 28836.5866 28836.5866 0.0000 LINE MINIMIZER BRACKET: DX 0.000146663 0.000451383 DU -0.639248 6.05473 DUDX -8716.71 -0.108618 26822.1 LINE MINIMIZER REDUCING GRADIENT FROM 1725.19 TO 1.72519 PRESSURE: 817 0 0 0 0 0 0 0 0 0 GPRESSURE: 817 0 0 0 0 0 0 0 0 0 ENERGY: 817 331.8483 1395.0272 3180.0252 501.4844 -37.1176 -1397.5513 0.0000 25432.7236 0.0000 29406.4397 0.0000 29406.4397 29406.4397 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0164177 DU 0 569.853 DUDX -1725.19 -1725.19 70691.4 PRESSURE: 818 0 0 0 0 0 0 0 0 0 GPRESSURE: 818 0 0 0 0 0 0 0 0 0 ENERGY: 818 125.4422 1332.2675 2917.3604 474.2610 -37.1145 -1405.6620 0.0000 25433.2284 0.0000 28839.7830 0.0000 28839.7830 28839.7830 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00164177 DU 0 3.19644 DUDX -1725.19 -1725.19 5617.85 PRESSURE: 819 0 0 0 0 0 0 0 0 0 GPRESSURE: 819 0 0 0 0 0 0 0 0 0 ENERGY: 819 124.4782 1332.3819 2915.2348 474.0441 -37.1144 -1406.0495 0.0000 25433.2788 0.0000 28836.2539 0.0000 28836.2539 28836.2539 0.0000 LINE MINIMIZER BRACKET: DX 0.000385658 0.00125612 DU -0.332701 3.52914 DUDX -1725.19 0.198847 5617.85 LINE MINIMIZER REDUCING GRADIENT FROM 1354.59 TO 1.35459 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: 820 252.5983 1398.7658 3141.0037 487.4596 -37.1022 -1397.5062 0.0000 25431.8028 0.0000 29277.0217 0.0000 29277.0217 29277.0217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0173951 DU 0 440.768 DUDX -1354.59 -1354.59 51906.9 PRESSURE: 821 0 0 0 0 0 0 0 0 0 GPRESSURE: 821 0 0 0 0 0 0 0 0 0 ENERGY: 821 125.1986 1332.9840 2916.5886 473.3582 -37.1131 -1405.5952 0.0000 25433.1222 0.0000 28838.5433 0.0000 28838.5433 28838.5433 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00173951 DU 0 2.28945 DUDX -1354.59 -1354.59 3987.98 PRESSURE: 822 0 0 0 0 0 0 0 0 0 GPRESSURE: 822 0 0 0 0 0 0 0 0 0 ENERGY: 822 124.4060 1332.4074 2915.1320 473.8275 -37.1141 -1405.9426 0.0000 25433.2390 0.0000 28835.9551 0.0000 28835.9551 28835.9551 0.0000 LINE MINIMIZER BRACKET: DX 0.000441136 0.00129837 DU -0.298797 2.58824 DUDX -1354.59 -0.378459 3987.98 LINE MINIMIZER REDUCING GRADIENT FROM 1544.44 TO 1.54444 PRESSURE: 823 0 0 0 0 0 0 0 0 0 GPRESSURE: 823 0 0 0 0 0 0 0 0 0 ENERGY: 823 206.4841 1399.4986 3113.3841 492.5317 -37.0737 -1398.7914 0.0000 25430.5561 0.0000 29206.5894 0.0000 29206.5894 29206.5894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0153747 DU 0 370.634 DUDX -1544.44 -1544.44 49345.5 PRESSURE: 824 0 0 0 0 0 0 0 0 0 GPRESSURE: 824 0 0 0 0 0 0 0 0 0 ENERGY: 824 124.9571 1332.3738 2916.4635 473.6851 -37.1101 -1405.7496 0.0000 25432.9595 0.0000 28837.5793 0.0000 28837.5793 28837.5793 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00153747 DU 0 1.62427 DUDX -1544.44 -1544.44 3654.46 PRESSURE: 825 0 0 0 0 0 0 0 0 0 GPRESSURE: 825 0 0 0 0 0 0 0 0 0 ENERGY: 825 124.3930 1332.2410 2915.0851 473.7382 -37.1129 -1405.8974 0.0000 25433.1557 0.0000 28835.6027 0.0000 28835.6027 28835.6027 0.0000 LINE MINIMIZER BRACKET: DX 0.000456484 0.00108099 DU -0.352322 1.97659 DUDX -1544.44 0.761043 3654.46 LINE MINIMIZER REDUCING GRADIENT FROM 2027.08 TO 2.02708 PRESSURE: 826 0 0 0 0 0 0 0 0 0 GPRESSURE: 826 0 0 0 0 0 0 0 0 0 ENERGY: 826 178.1054 1378.6906 3028.7332 471.5182 -37.1378 -1395.4250 0.0000 25430.6180 0.0000 29055.1025 0.0000 29055.1025 29055.1025 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00987625 DU 0 219.5 DUDX -2027.08 -2027.08 46477 PRESSURE: 827 0 0 0 0 0 0 0 0 0 GPRESSURE: 827 0 0 0 0 0 0 0 0 0 ENERGY: 827 124.9024 1332.5448 2915.6555 472.3968 -37.1155 -1405.2887 0.0000 25432.8931 0.0000 28835.9883 0.0000 28835.9883 28835.9883 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000987625 DU 0 0.385564 DUDX -2027.08 -2027.08 2809.63 PRESSURE: 828 0 0 0 0 0 0 0 0 0 GPRESSURE: 828 0 0 0 0 0 0 0 0 0 ENERGY: 828 124.4779 1332.2506 2915.0315 473.1455 -37.1140 -1405.6541 0.0000 25433.0453 0.0000 28835.1828 0.0000 28835.1828 28835.1828 0.0000 LINE MINIMIZER BRACKET: DX 0.000414067 0.000573558 DU -0.419941 0.805505 DUDX -2027.08 -0.548622 2809.63 LINE MINIMIZER REDUCING GRADIENT FROM 2069.13 TO 2.06913 PRESSURE: 829 0 0 0 0 0 0 0 0 0 GPRESSURE: 829 0 0 0 0 0 0 0 0 0 ENERGY: 829 167.2750 1362.6316 3011.6895 480.8441 -37.1019 -1398.3000 0.0000 25430.3215 0.0000 29017.3599 0.0000 29017.3599 29017.3599 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00851151 DU 0 182.177 DUDX -2069.13 -2069.13 44825.3 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: 830 124.8710 1331.9078 2915.4150 472.8690 -37.1130 -1405.2930 0.0000 25432.7648 0.0000 28835.4216 0.0000 28835.4216 28835.4216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000851151 DU 0 0.238786 DUDX -2069.13 -2069.13 2630.48 PRESSURE: 831 0 0 0 0 0 0 0 0 0 GPRESSURE: 831 0 0 0 0 0 0 0 0 0 ENERGY: 831 124.5466 1332.0068 2914.9439 472.9951 -37.1136 -1405.5053 0.0000 25432.9216 0.0000 28834.7951 0.0000 28834.7951 28834.7951 0.0000 LINE MINIMIZER BRACKET: DX 0.000374763 0.000476388 DU -0.387668 0.626454 DUDX -2069.13 -0.143482 2630.48 LINE MINIMIZER REDUCING GRADIENT FROM 1562.24 TO 1.56224 PRESSURE: 832 0 0 0 0 0 0 0 0 0 GPRESSURE: 832 0 0 0 0 0 0 0 0 0 ENERGY: 832 159.2422 1359.5652 2983.8343 476.1329 -37.0969 -1398.7722 0.0000 25430.4734 0.0000 28973.3790 0.0000 28973.3790 28973.3790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00917556 DU 0 138.584 DUDX -1562.24 -1562.24 31753 PRESSURE: 833 0 0 0 0 0 0 0 0 0 GPRESSURE: 833 0 0 0 0 0 0 0 0 0 ENERGY: 833 124.5228 1332.2101 2915.0656 472.6314 -37.1121 -1405.0972 0.0000 25432.6709 0.0000 28834.8915 0.0000 28834.8915 28834.8915 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000917556 DU 0 0.0963663 DUDX -1562.24 -1562.24 1772.26 PRESSURE: 834 0 0 0 0 0 0 0 0 0 GPRESSURE: 834 0 0 0 0 0 0 0 0 0 ENERGY: 834 124.4385 1332.0314 2914.8138 472.8060 -37.1129 -1405.3214 0.0000 25432.8040 0.0000 28834.4593 0.0000 28834.4593 28834.4593 0.0000 LINE MINIMIZER BRACKET: DX 0.000429878 0.000487677 DU -0.335819 0.432185 DUDX -1562.24 -0.017968 1772.26 LINE MINIMIZER REDUCING GRADIENT FROM 1602.17 TO 1.60217 PRESSURE: 835 0 0 0 0 0 0 0 0 0 GPRESSURE: 835 0 0 0 0 0 0 0 0 0 ENERGY: 835 149.6013 1350.3955 2971.7387 476.6930 -37.0743 -1399.5997 0.0000 25430.4783 0.0000 28942.2328 0.0000 28942.2328 28942.2328 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00743394 DU 0 107.773 DUDX -1602.17 -1602.17 30517 PRESSURE: 836 0 0 0 0 0 0 0 0 0 GPRESSURE: 836 0 0 0 0 0 0 0 0 0 ENERGY: 836 124.2933 1332.0175 2914.9788 472.6756 -37.1092 -1404.9526 0.0000 25432.5667 0.0000 28834.4701 0.0000 28834.4701 28834.4701 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000743394 DU 0 0.010816 DUDX -1602.17 -1602.17 1630.69 PRESSURE: 837 0 0 0 0 0 0 0 0 0 GPRESSURE: 837 0 0 0 0 0 0 0 0 0 ENERGY: 837 124.2921 1331.9732 2914.7412 472.7269 -37.1111 -1405.1443 0.0000 25432.6862 0.0000 28834.1643 0.0000 28834.1643 28834.1643 0.0000 LINE MINIMIZER BRACKET: DX 0.000368352 0.000375042 DU -0.295035 0.305851 DUDX -1602.17 0.211591 1630.69 LINE MINIMIZER REDUCING GRADIENT FROM 1233.42 TO 1.23342 PRESSURE: 838 0 0 0 0 0 0 0 0 0 GPRESSURE: 838 0 0 0 0 0 0 0 0 0 ENERGY: 838 148.2912 1351.9390 2973.6777 472.9258 -37.0852 -1399.6266 0.0000 25430.1572 0.0000 28940.2791 0.0000 28940.2791 28940.2791 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00905916 DU 0 106.115 DUDX -1233.42 -1233.42 24626.7 PRESSURE: 839 0 0 0 0 0 0 0 0 0 GPRESSURE: 839 0 0 0 0 0 0 0 0 0 ENERGY: 839 124.0498 1332.1018 2915.3951 472.1502 -37.1086 -1404.7941 0.0000 25432.4281 0.0000 28834.2223 0.0000 28834.2223 28834.2223 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000905916 DU 0 0.0580252 DUDX -1233.42 -1233.42 1361.25 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: 840 124.1034 1331.9826 2914.9064 472.4362 -37.1099 -1404.9834 0.0000 25432.5634 0.0000 28833.8987 0.0000 28833.8987 28833.8987 0.0000 LINE MINIMIZER BRACKET: DX 0.000430597 0.000475319 DU -0.265533 0.323559 DUDX -1233.42 0.0851494 1361.25 LINE MINIMIZER REDUCING GRADIENT FROM 1170.19 TO 1.17019 PRESSURE: 841 0 0 0 0 0 0 0 0 0 GPRESSURE: 841 0 0 0 0 0 0 0 0 0 ENERGY: 841 148.7495 1360.5330 2967.6519 470.0164 -37.0979 -1400.6420 0.0000 25429.4998 0.0000 28938.7108 0.0000 28938.7108 28938.7108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00956826 DU 0 104.812 DUDX -1170.19 -1170.19 23097.2 PRESSURE: 842 0 0 0 0 0 0 0 0 0 GPRESSURE: 842 0 0 0 0 0 0 0 0 0 ENERGY: 842 123.9244 1333.0395 2915.0144 471.5948 -37.1089 -1404.7779 0.0000 25432.2509 0.0000 28833.9373 0.0000 28833.9373 28833.9373 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000956826 DU 0 0.0385305 DUDX -1170.19 -1170.19 1250.88 PRESSURE: 843 0 0 0 0 0 0 0 0 0 GPRESSURE: 843 0 0 0 0 0 0 0 0 0 ENERGY: 843 123.9437 1332.4436 2914.8156 472.0129 -37.1094 -1404.8904 0.0000 25432.4122 0.0000 28833.6282 0.0000 28833.6282 28833.6282 0.0000 LINE MINIMIZER BRACKET: DX 0.000462498 0.000494329 DU -0.270577 0.309108 DUDX -1170.19 -0.115689 1250.88 LINE MINIMIZER REDUCING GRADIENT FROM 1273.99 TO 1.27399 PRESSURE: 844 0 0 0 0 0 0 0 0 0 GPRESSURE: 844 0 0 0 0 0 0 0 0 0 ENERGY: 844 150.2375 1357.3713 2967.0807 474.2278 -37.1159 -1403.3453 0.0000 25429.3930 0.0000 28937.8492 0.0000 28937.8492 28937.8492 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00834766 DU 0 104.221 DUDX -1273.99 -1273.99 26255.1 PRESSURE: 845 0 0 0 0 0 0 0 0 0 GPRESSURE: 845 0 0 0 0 0 0 0 0 0 ENERGY: 845 124.0155 1333.1795 2914.7927 471.6854 -37.1103 -1404.9550 0.0000 25432.1039 0.0000 28833.7118 0.0000 28833.7118 28833.7118 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000834766 DU 0 0.0835991 DUDX -1273.99 -1273.99 1474.61 PRESSURE: 846 0 0 0 0 0 0 0 0 0 GPRESSURE: 846 0 0 0 0 0 0 0 0 0 ENERGY: 846 123.9065 1332.7362 2914.6601 471.8459 -37.1098 -1404.9264 0.0000 25432.2691 0.0000 28833.3817 0.0000 28833.3817 28833.3817 0.0000 LINE MINIMIZER BRACKET: DX 0.000386964 0.000447802 DU -0.246505 0.330104 DUDX -1273.99 -0.050607 1474.61 LINE MINIMIZER REDUCING GRADIENT FROM 999.604 TO 0.999604 PRESSURE: 847 0 0 0 0 0 0 0 0 0 GPRESSURE: 847 0 0 0 0 0 0 0 0 0 ENERGY: 847 142.8806 1351.2240 2963.2247 474.8448 -37.1345 -1403.7421 0.0000 25429.7849 0.0000 28921.0823 0.0000 28921.0823 28921.0823 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00953545 DU 0 87.7007 DUDX -999.604 -999.604 19387.3 PRESSURE: 848 0 0 0 0 0 0 0 0 0 GPRESSURE: 848 0 0 0 0 0 0 0 0 0 ENERGY: 848 123.8135 1333.0967 2914.9348 471.6517 -37.1125 -1404.9981 0.0000 25432.0150 0.0000 28833.4012 0.0000 28833.4012 28833.4012 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000953545 DU 0 0.0195068 DUDX -999.604 -999.604 1040.56 PRESSURE: 849 0 0 0 0 0 0 0 0 0 GPRESSURE: 849 0 0 0 0 0 0 0 0 0 ENERGY: 849 123.8056 1332.8716 2914.6674 471.7371 -37.1111 -1404.9668 0.0000 25432.1445 0.0000 28833.1482 0.0000 28833.1482 28833.1482 0.0000 LINE MINIMIZER BRACKET: DX 0.000467211 0.000486334 DU -0.23351 0.253017 DUDX -999.604 0.0288636 1040.56 LINE MINIMIZER REDUCING GRADIENT FROM 1203.03 TO 1.20303 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: 850 141.0034 1344.2221 2950.3824 476.1449 -37.1428 -1404.5484 0.0000 25430.1119 0.0000 28900.1736 0.0000 28900.1736 28900.1736 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00706067 DU 0 67.0254 DUDX -1203.03 -1203.03 20170.9 PRESSURE: 851 0 0 0 0 0 0 0 0 0 GPRESSURE: 851 0 0 0 0 0 0 0 0 0 ENERGY: 851 123.7177 1332.7297 2915.0461 471.8173 -37.1145 -1405.0779 0.0000 25431.9364 0.0000 28833.0549 0.0000 28833.0549 28833.0549 0.0000 LINE MINIMIZER BRACKET: DX 0.000706067 0.0063546 DU -0.0932699 67.1187 DUDX -1203.03 938.714 20170.9 PRESSURE: 852 0 0 0 0 0 0 0 0 0 GPRESSURE: 852 0 0 0 0 0 0 0 0 0 ENERGY: 852 123.7068 1332.7569 2914.7926 471.7723 -37.1130 -1405.0334 0.0000 25432.0275 0.0000 28832.9096 0.0000 28832.9096 28832.9096 0.0000 LINE MINIMIZER BRACKET: DX 0.000396585 0.000309482 DU -0.238542 0.145272 DUDX -1203.03 0.0178827 938.714 LINE MINIMIZER REDUCING GRADIENT FROM 940.712 TO 0.940712 PRESSURE: 853 0 0 0 0 0 0 0 0 0 GPRESSURE: 853 0 0 0 0 0 0 0 0 0 ENERGY: 853 137.9310 1345.3794 2958.6441 474.8373 -37.1248 -1404.5507 0.0000 25430.4617 0.0000 28905.5780 0.0000 28905.5780 28905.5780 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00805173 DU 0 72.6684 DUDX -940.712 -940.712 18983.4 PRESSURE: 854 0 0 0 0 0 0 0 0 0 GPRESSURE: 854 0 0 0 0 0 0 0 0 0 ENERGY: 854 123.5823 1332.9521 2915.1297 471.6495 -37.1143 -1405.1112 0.0000 25431.8668 0.0000 28832.9549 0.0000 28832.9549 28832.9549 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000805173 DU 0 0.0452635 DUDX -940.712 -940.712 1053.08 PRESSURE: 855 0 0 0 0 0 0 0 0 0 GPRESSURE: 855 0 0 0 0 0 0 0 0 0 ENERGY: 855 123.6053 1332.8194 2914.8395 471.7025 -37.1136 -1405.0736 0.0000 25431.9515 0.0000 28832.7309 0.0000 28832.7309 28832.7309 0.0000 LINE MINIMIZER BRACKET: DX 0.000379885 0.000425288 DU -0.178746 0.224009 DUDX -940.712 -0.0329676 1053.08 LINE MINIMIZER REDUCING GRADIENT FROM 824.956 TO 0.824956 PRESSURE: 856 0 0 0 0 0 0 0 0 0 GPRESSURE: 856 0 0 0 0 0 0 0 0 0 ENERGY: 856 138.5009 1340.8996 2937.1357 475.6721 -37.1270 -1405.1498 0.0000 25430.7271 0.0000 28880.6586 0.0000 28880.6586 28880.6586 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00865229 DU 0 47.9277 DUDX -824.956 -824.956 11900.5 PRESSURE: 857 0 0 0 0 0 0 0 0 0 GPRESSURE: 857 0 0 0 0 0 0 0 0 0 ENERGY: 857 123.5628 1332.6708 2914.9693 471.8504 -37.1151 -1405.1957 0.0000 25431.8253 0.0000 28832.5679 0.0000 28832.5679 28832.5679 0.0000 LINE MINIMIZER BRACKET: DX 0.000865229 0.00778707 DU -0.162925 48.0906 DUDX -824.956 448.328 11900.5 PRESSURE: 858 0 0 0 0 0 0 0 0 0 GPRESSURE: 858 0 0 0 0 0 0 0 0 0 ENERGY: 858 123.5390 1332.6989 2914.8703 471.7920 -37.1146 -1405.1556 0.0000 25431.8697 0.0000 28832.4997 0.0000 28832.4997 28832.4997 0.0000 LINE MINIMIZER BRACKET: DX 0.000560573 0.000304656 DU -0.231207 0.0682821 DUDX -824.956 0.00256194 448.328 LINE MINIMIZER REDUCING GRADIENT FROM 996.896 TO 0.996896 PRESSURE: 859 0 0 0 0 0 0 0 0 0 GPRESSURE: 859 0 0 0 0 0 0 0 0 0 ENERGY: 859 135.5807 1338.3461 2942.5685 476.5004 -37.1593 -1405.4368 0.0000 25430.6854 0.0000 28881.0849 0.0000 28881.0849 28881.0849 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00695572 DU 0 48.5852 DUDX -996.896 -996.896 14948.2 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: 860 123.6658 1332.3865 2915.0170 471.9643 -37.1192 -1405.2993 0.0000 25431.7475 0.0000 28832.3625 0.0000 28832.3625 28832.3625 0.0000 LINE MINIMIZER BRACKET: DX 0.000695572 0.00626015 DU -0.137141 48.7224 DUDX -996.896 602.385 14948.2 PRESSURE: 861 0 0 0 0 0 0 0 0 0 GPRESSURE: 861 0 0 0 0 0 0 0 0 0 ENERGY: 861 123.5900 1332.4813 2914.8930 471.8916 -37.1175 -1405.2482 0.0000 25431.7934 0.0000 28832.2836 0.0000 28832.2836 28832.2836 0.0000 LINE MINIMIZER BRACKET: DX 0.000433548 0.000262024 DU -0.216086 0.0789453 DUDX -996.896 0.025275 602.385 LINE MINIMIZER REDUCING GRADIENT FROM 1037.78 TO 1.03778 PRESSURE: 862 0 0 0 0 0 0 0 0 0 GPRESSURE: 862 0 0 0 0 0 0 0 0 0 ENERGY: 862 136.9785 1337.8718 2942.0267 472.5009 -37.1627 -1405.3855 0.0000 25430.6040 0.0000 28877.4336 0.0000 28877.4336 28877.4336 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00632806 DU 0 45.15 DUDX -1037.78 -1037.78 15311.1 PRESSURE: 863 0 0 0 0 0 0 0 0 0 GPRESSURE: 863 0 0 0 0 0 0 0 0 0 ENERGY: 863 123.8205 1332.2236 2915.2071 471.7127 -37.1222 -1405.3691 0.0000 25431.6709 0.0000 28832.1436 0.0000 28832.1436 28832.1436 0.0000 LINE MINIMIZER BRACKET: DX 0.000632806 0.00569526 DU -0.139996 45.29 DUDX -1037.78 595.395 15311.1 PRESSURE: 864 0 0 0 0 0 0 0 0 0 GPRESSURE: 864 0 0 0 0 0 0 0 0 0 ENERGY: 864 123.7079 1332.2971 2915.0310 471.7718 -37.1205 -1405.3278 0.0000 25431.7155 0.0000 28832.0750 0.0000 28832.0750 28832.0750 0.0000 LINE MINIMIZER BRACKET: DX 0.00040212 0.000230687 DU -0.208582 0.0685856 DUDX -1037.78 -0.0604146 595.395 LINE MINIMIZER REDUCING GRADIENT FROM 1079.31 TO 1.07931 PRESSURE: 865 0 0 0 0 0 0 0 0 0 GPRESSURE: 865 0 0 0 0 0 0 0 0 0 ENERGY: 865 135.4772 1334.4641 2938.0943 476.9038 -37.1372 -1406.5435 0.0000 25430.4750 0.0000 28871.7336 0.0000 28871.7336 28871.7336 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00569698 DU 0 39.6586 DUDX -1079.31 -1079.31 14958.8 PRESSURE: 866 0 0 0 0 0 0 0 0 0 GPRESSURE: 866 0 0 0 0 0 0 0 0 0 ENERGY: 866 123.9112 1331.8129 2915.1947 472.0779 -37.1223 -1405.5426 0.0000 25431.5882 0.0000 28831.9200 0.0000 28831.9200 28831.9200 0.0000 LINE MINIMIZER BRACKET: DX 0.000569698 0.00512729 DU -0.154984 39.8136 DUDX -1079.31 535.36 14958.8 PRESSURE: 867 0 0 0 0 0 0 0 0 0 GPRESSURE: 867 0 0 0 0 0 0 0 0 0 ENERGY: 867 123.8199 1331.9562 2915.0872 471.9713 -37.1217 -1405.4737 0.0000 25431.6304 0.0000 28831.8695 0.0000 28831.8695 28831.8695 0.0000 LINE MINIMIZER BRACKET: DX 0.000380826 0.000188873 DU -0.205504 0.0505201 DUDX -1079.31 0.159768 535.36 LINE MINIMIZER REDUCING GRADIENT FROM 959.607 TO 0.959607 PRESSURE: 868 0 0 0 0 0 0 0 0 0 GPRESSURE: 868 0 0 0 0 0 0 0 0 0 ENERGY: 868 133.3380 1334.9046 2934.5150 478.0305 -37.1483 -1406.5972 0.0000 25430.3427 0.0000 28867.3852 0.0000 28867.3852 28867.3852 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00591355 DU 0 35.5157 DUDX -959.607 -959.607 12966.1 PRESSURE: 869 0 0 0 0 0 0 0 0 0 GPRESSURE: 869 0 0 0 0 0 0 0 0 0 ENERGY: 869 123.8764 1331.6055 2915.1332 472.3830 -37.1245 -1405.6585 0.0000 25431.4987 0.0000 28831.7140 0.0000 28831.7140 28831.7140 0.0000 LINE MINIMIZER BRACKET: DX 0.000591355 0.00532219 DU -0.155505 35.6712 DUDX -959.607 433.746 12966.1 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: 870 123.8375 1331.6993 2915.0737 472.2502 -37.1236 -1405.6027 0.0000 25431.5396 0.0000 28831.6740 0.0000 28831.6740 28831.6740 0.0000 LINE MINIMIZER BRACKET: DX 0.000407277 0.000184078 DU -0.195463 0.0399576 DUDX -959.607 0.00588789 433.746 LINE MINIMIZER REDUCING GRADIENT FROM 947.014 TO 0.947014 PRESSURE: 871 0 0 0 0 0 0 0 0 0 GPRESSURE: 871 0 0 0 0 0 0 0 0 0 ENERGY: 871 131.1125 1335.1675 2932.3221 477.8345 -37.1376 -1406.7721 0.0000 25430.0206 0.0000 28862.5476 0.0000 28862.5476 28862.5476 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00564094 DU 0 30.8735 DUDX -947.014 -947.014 11866.2 PRESSURE: 872 0 0 0 0 0 0 0 0 0 GPRESSURE: 872 0 0 0 0 0 0 0 0 0 ENERGY: 872 123.7888 1331.4839 2915.1173 472.6328 -37.1251 -1405.7796 0.0000 25431.3850 0.0000 28831.5031 0.0000 28831.5031 28831.5031 0.0000 LINE MINIMIZER BRACKET: DX 0.000564094 0.00507684 DU -0.17089 31.0444 DUDX -947.014 341.045 11866.2 PRESSURE: 873 0 0 0 0 0 0 0 0 0 GPRESSURE: 873 0 0 0 0 0 0 0 0 0 ENERGY: 873 123.7849 1331.5288 2915.0692 472.5277 -37.1247 -1405.7341 0.0000 25431.4258 0.0000 28831.4777 0.0000 28831.4777 28831.4777 0.0000 LINE MINIMIZER BRACKET: DX 0.000414727 0.000149367 DU -0.196372 0.0254824 DUDX -947.014 0.0348439 341.045 LINE MINIMIZER REDUCING GRADIENT FROM 1020.91 TO 1.02091 PRESSURE: 874 0 0 0 0 0 0 0 0 0 GPRESSURE: 874 0 0 0 0 0 0 0 0 0 ENERGY: 874 130.1384 1334.4555 2932.6990 474.7361 -37.1542 -1406.1134 0.0000 25429.7958 0.0000 28858.5573 0.0000 28858.5573 28858.5573 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00506793 DU 0 27.0796 DUDX -1020.91 -1020.91 11714.8 PRESSURE: 875 0 0 0 0 0 0 0 0 0 GPRESSURE: 875 0 0 0 0 0 0 0 0 0 ENERGY: 875 123.7449 1331.2880 2915.3466 472.5965 -37.1277 -1405.8259 0.0000 25431.2601 0.0000 28831.2824 0.0000 28831.2824 28831.2824 0.0000 LINE MINIMIZER BRACKET: DX 0.000506793 0.00456114 DU -0.195213 27.2748 DUDX -1020.91 250.664 11714.8 PRESSURE: 876 0 0 0 0 0 0 0 0 0 GPRESSURE: 876 0 0 0 0 0 0 0 0 0 ENERGY: 876 123.7409 1331.3261 2915.2659 472.5803 -37.1271 -1405.8088 0.0000 25431.2927 0.0000 28831.2699 0.0000 28831.2699 28831.2699 0.0000 LINE MINIMIZER BRACKET: DX 0.000406901 9.98926e-05 DU -0.207736 0.0125227 DUDX -1020.91 -0.00908983 250.664 LINE MINIMIZER REDUCING GRADIENT FROM 957.936 TO 0.957936 PRESSURE: 877 0 0 0 0 0 0 0 0 0 GPRESSURE: 877 0 0 0 0 0 0 0 0 0 ENERGY: 877 129.9754 1334.8258 2928.5804 476.3975 -37.1545 -1407.2845 0.0000 25429.5086 0.0000 28854.8487 0.0000 28854.8487 28854.8487 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00518359 DU 0 23.5788 DUDX -957.936 -957.936 10068.1 PRESSURE: 878 0 0 0 0 0 0 0 0 0 GPRESSURE: 878 0 0 0 0 0 0 0 0 0 ENERGY: 878 123.7378 1331.2109 2915.3159 472.8156 -37.1300 -1406.0036 0.0000 25431.1117 0.0000 28831.0582 0.0000 28831.0582 28831.0582 0.0000 LINE MINIMIZER BRACKET: DX 0.000518359 0.00466523 DU -0.211724 23.7905 DUDX -957.936 141.263 10068.1 PRESSURE: 879 0 0 0 0 0 0 0 0 0 GPRESSURE: 879 0 0 0 0 0 0 0 0 0 ENERGY: 879 123.7305 1331.2199 2915.2935 472.7835 -37.1296 -1405.9791 0.0000 25431.1349 0.0000 28831.0535 0.0000 28831.0535 28831.0535 0.0000 LINE MINIMIZER BRACKET: DX 0.000451756 6.66029e-05 DU -0.216412 0.00468863 DUDX -957.936 -0.0148989 141.263 LINE MINIMIZER REDUCING GRADIENT FROM 1023.95 TO 1.02395 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: 880 129.6581 1339.1927 2925.5282 472.8779 -37.1702 -1407.2538 0.0000 25429.3711 0.0000 28852.2040 0.0000 28852.2040 28852.2040 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00464633 DU 0 21.1505 DUDX -1023.95 -1023.95 10149.4 PRESSURE: 881 0 0 0 0 0 0 0 0 0 GPRESSURE: 881 0 0 0 0 0 0 0 0 0 ENERGY: 881 123.7206 1331.6114 2915.1683 472.6616 -37.1338 -1406.1482 0.0000 25430.9560 0.0000 28830.8360 0.0000 28830.8360 28830.8360 0.0000 LINE MINIMIZER BRACKET: DX 0.000464633 0.0041817 DU -0.217525 21.368 DUDX -1023.95 87.757 10149.4 PRESSURE: 882 0 0 0 0 0 0 0 0 0 GPRESSURE: 882 0 0 0 0 0 0 0 0 0 ENERGY: 882 123.7156 1331.5682 2915.1693 472.6725 -37.1333 -1406.1317 0.0000 25430.9739 0.0000 28830.8345 0.0000 28830.8345 28830.8345 0.0000 LINE MINIMIZER BRACKET: DX 0.00041817 4.64633e-05 DU -0.218972 0.00144664 DUDX -1023.95 -23.4667 87.757 PRESSURE: 883 0 0 0 0 0 0 0 0 0 GPRESSURE: 883 0 0 0 0 0 0 0 0 0 ENERGY: 883 123.7166 1331.5774 2915.1689 472.6701 -37.1334 -1406.1352 0.0000 25430.9700 0.0000 28830.8343 0.0000 28830.8343 28830.8343 0.0000 LINE MINIMIZER BRACKET: DX 9.98446e-06 3.64788e-05 DU -0.000190529 0.00163717 DUDX -23.4667 0.433055 87.757 LINE MINIMIZER REDUCING GRADIENT FROM 1004.53 TO 1.00453 PRESSURE: 884 0 0 0 0 0 0 0 0 0 GPRESSURE: 884 0 0 0 0 0 0 0 0 0 ENERGY: 884 128.6036 1336.4132 2927.2074 473.2609 -37.1621 -1407.0178 0.0000 25429.3245 0.0000 28850.6296 0.0000 28850.6296 28850.6296 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00456746 DU 0 19.7953 DUDX -1004.53 -1004.53 9670.35 PRESSURE: 885 0 0 0 0 0 0 0 0 0 GPRESSURE: 885 0 0 0 0 0 0 0 0 0 ENERGY: 885 123.6964 1331.7102 2915.1922 472.6113 -37.1364 -1406.2572 0.0000 25430.8029 0.0000 28830.6195 0.0000 28830.6195 28830.6195 0.0000 LINE MINIMIZER BRACKET: DX 0.000456746 0.00411072 DU -0.214887 20.0102 DUDX -1004.53 63.7084 9670.35 PRESSURE: 886 0 0 0 0 0 0 0 0 0 GPRESSURE: 886 0 0 0 0 0 0 0 0 0 ENERGY: 886 123.6933 1331.6935 2915.1780 472.6160 -37.1361 -1406.2453 0.0000 25430.8197 0.0000 28830.6191 0.0000 28830.6191 28830.6191 0.0000 LINE MINIMIZER BRACKET: DX 0.000411072 4.56746e-05 DU -0.215268 0.000381495 DUDX -1004.53 -43.104 63.7084 PRESSURE: 887 0 0 0 0 0 0 0 0 0 GPRESSURE: 887 0 0 0 0 0 0 0 0 0 ENERGY: 887 123.6944 1331.7004 2915.1837 472.6140 -37.1362 -1406.2503 0.0000 25430.8127 0.0000 28830.6186 0.0000 28830.6186 28830.6186 0.0000 LINE MINIMIZER BRACKET: DX 1.91303e-05 2.65443e-05 DU -0.000463447 0.000844943 DUDX -43.104 1.63354 63.7084 PRESSURE: 888 0 0 0 0 0 0 0 0 0 GPRESSURE: 888 0 0 0 0 0 0 0 0 0 ENERGY: 888 123.6943 1331.6997 2915.1831 472.6142 -37.1362 -1406.2498 0.0000 25430.8134 0.0000 28830.6186 0.0000 28830.6186 28830.6186 0.0000 LINE MINIMIZER BRACKET: DX 1.91303e-06 2.65443e-05 DU -1.05809e-05 0.000844943 DUDX -2.8402 1.63354 63.7084 PRESSURE: 889 0 0 0 0 0 0 0 0 0 GPRESSURE: 889 0 0 0 0 0 0 0 0 0 ENERGY: 889 123.6944 1331.7003 2915.1836 472.6140 -37.1362 -1406.2502 0.0000 25430.8128 0.0000 28830.6187 0.0000 28830.6187 28830.6187 0.0000 LINE MINIMIZER BRACKET: DX 2.1809e-07 2.65443e-05 DU -6.01336e-05 0.000844943 DUDX 1.12351 1.63354 63.7084 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: 890 123.6944 1331.7004 2915.1837 472.6140 -37.1362 -1406.2503 0.0000 25430.8127 0.0000 28830.6186 0.0000 28830.6186 28830.6186 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1114.56 TO 1.11456 PRESSURE: 891 0 0 0 0 0 0 0 0 0 GPRESSURE: 891 0 0 0 0 0 0 0 0 0 ENERGY: 891 127.7765 1338.6668 2922.1857 470.0387 -37.1394 -1407.0999 0.0000 25429.2604 0.0000 28843.6888 0.0000 28843.6888 28843.6888 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396902 DU 0 13.0702 DUDX -1114.56 -1114.56 7677.13 PRESSURE: 892 0 0 0 0 0 0 0 0 0 GPRESSURE: 892 0 0 0 0 0 0 0 0 0 ENERGY: 892 123.6416 1332.2496 2915.1680 472.1955 -37.1367 -1406.3913 0.0000 25430.6136 0.0000 28830.3404 0.0000 28830.3404 28830.3404 0.0000 LINE MINIMIZER BRACKET: DX 0.000501827 0.0034672 DU -0.278219 13.3484 DUDX -1114.56 5.17083 7677.13 PRESSURE: 893 0 0 0 0 0 0 0 0 0 GPRESSURE: 893 0 0 0 0 0 0 0 0 0 ENERGY: 893 123.6394 1332.1904 2915.1578 472.2361 -37.1367 -1406.3776 0.0000 25430.6335 0.0000 28830.3430 0.0000 28830.3430 28830.3430 0.0000 LINE MINIMIZER BRACKET: DX 5.01827e-05 0.0034672 DU -0.00260116 13.3484 DUDX -106.685 5.17083 7677.13 PRESSURE: 894 0 0 0 0 0 0 0 0 0 GPRESSURE: 894 0 0 0 0 0 0 0 0 0 ENERGY: 894 123.6413 1332.2437 2915.1669 472.1995 -37.1367 -1406.3899 0.0000 25430.6156 0.0000 28830.3404 0.0000 28830.3404 28830.3404 0.0000 LINE MINIMIZER BRACKET: DX 4.51644e-05 5.01827e-06 DU -0.00263052 2.93618e-05 DUDX -106.685 -6.01358 5.17083 PRESSURE: 895 0 0 0 0 0 0 0 0 0 GPRESSURE: 895 0 0 0 0 0 0 0 0 0 ENERGY: 895 123.6414 1332.2452 2915.1672 472.1985 -37.1367 -1406.3902 0.0000 25430.6151 0.0000 28830.3404 0.0000 28830.3404 28830.3404 0.0000 LINE MINIMIZER BRACKET: DX 4.51644e-05 1.27176e-06 DU -0.00263052 4.29613e-05 DUDX -106.685 -6.01358 -3.17916 PRESSURE: 896 0 0 0 0 0 0 0 0 0 GPRESSURE: 896 0 0 0 0 0 0 0 0 0 ENERGY: 896 123.6413 1332.2437 2915.1669 472.1995 -37.1367 -1406.3899 0.0000 25430.6156 0.0000 28830.3404 0.0000 28830.3404 28830.3404 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1392.83 TO 1.39283 PRESSURE: 897 0 0 0 0 0 0 0 0 0 GPRESSURE: 897 0 0 0 0 0 0 0 0 0 ENERGY: 897 127.1767 1338.4661 2923.2278 469.4284 -37.1474 -1407.8508 0.0000 25429.0202 0.0000 28842.3209 0.0000 28842.3209 28842.3209 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313409 DU 0 11.9805 DUDX -1392.83 -1392.83 9008.17 PRESSURE: 898 0 0 0 0 0 0 0 0 0 GPRESSURE: 898 0 0 0 0 0 0 0 0 0 ENERGY: 898 123.6801 1332.8101 2915.1923 471.7232 -37.1382 -1406.6166 0.0000 25430.3997 0.0000 28830.0505 0.0000 28830.0505 28830.0505 0.0000 LINE MINIMIZER BRACKET: DX 0.000418491 0.0027156 DU -0.289869 12.2704 DUDX -1392.83 6.87457 9008.17 PRESSURE: 899 0 0 0 0 0 0 0 0 0 GPRESSURE: 899 0 0 0 0 0 0 0 0 0 ENERGY: 899 123.6701 1332.7498 2915.1752 471.7693 -37.1381 -1406.5944 0.0000 25430.4213 0.0000 28830.0532 0.0000 28830.0532 28830.0532 0.0000 LINE MINIMIZER BRACKET: DX 4.18491e-05 0.0027156 DU -0.00266739 12.2704 DUDX -132.93 6.87457 9008.17 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 0.0196876 s/step 0.227866 days/ns 88.9688 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 900 123.6790 1332.8041 2915.1904 471.7278 -37.1382 -1406.6144 0.0000 25430.4018 0.0000 28830.0505 0.0000 28830.0505 28830.0505 0.0000 LINE MINIMIZER BRACKET: DX 3.76642e-05 4.18491e-06 DU -0.00266803 6.4035e-07 DUDX -132.93 -7.10423 6.87457 LINE MINIMIZER REDUCING GRADIENT FROM 1541.82 TO 1.54182 PRESSURE: 901 0 0 0 0 0 0 0 0 0 GPRESSURE: 901 0 0 0 0 0 0 0 0 0 ENERGY: 901 126.3998 1338.5311 2919.3585 467.6580 -37.1611 -1407.4812 0.0000 25428.7629 0.0000 28836.0681 0.0000 28836.0681 28836.0681 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00278786 DU 0 6.0176 DUDX -1541.82 -1541.82 5862.54 PRESSURE: 902 0 0 0 0 0 0 0 0 0 GPRESSURE: 902 0 0 0 0 0 0 0 0 0 ENERGY: 902 123.7956 1333.7088 2915.2304 470.7877 -37.1431 -1406.8329 0.0000 25430.0564 0.0000 28829.6027 0.0000 28829.6027 28829.6027 0.0000 LINE MINIMIZER BRACKET: DX 0.000580811 0.00220705 DU -0.447767 6.46537 DUDX -1541.82 -0.331718 5862.54 LINE MINIMIZER REDUCING GRADIENT FROM 2460.59 TO 2.46059 PRESSURE: 903 0 0 0 0 0 0 0 0 0 GPRESSURE: 903 0 0 0 0 0 0 0 0 0 ENERGY: 903 125.6460 1339.3296 2917.5864 467.0074 -37.1507 -1407.6591 0.0000 25428.4382 0.0000 28833.1979 0.0000 28833.1979 28833.1979 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183461 DU 0 3.59518 DUDX -2460.59 -2460.59 6423.49 PRESSURE: 904 0 0 0 0 0 0 0 0 0 GPRESSURE: 904 0 0 0 0 0 0 0 0 0 ENERGY: 904 123.9737 1334.9992 2915.0101 469.6375 -37.1454 -1407.1060 0.0000 25429.6012 0.0000 28828.9704 0.0000 28828.9704 28828.9704 0.0000 LINE MINIMIZER BRACKET: DX 0.000510634 0.00132398 DU -0.632343 4.22752 DUDX -2460.59 -13.3191 6423.49 PRESSURE: 905 0 0 0 0 0 0 0 0 0 GPRESSURE: 905 0 0 0 0 0 0 0 0 0 ENERGY: 905 124.0611 1335.3683 2915.0633 469.3517 -37.1460 -1407.1714 0.0000 25429.4838 0.0000 28829.0108 0.0000 28829.0108 28829.0108 0.0000 LINE MINIMIZER BRACKET: DX 0.000510634 0.000132398 DU -0.632343 0.0404275 DUDX -2460.59 -13.3191 624.117 PRESSURE: 906 0 0 0 0 0 0 0 0 0 GPRESSURE: 906 0 0 0 0 0 0 0 0 0 ENERGY: 906 123.9817 1335.0355 2915.0134 469.6087 -37.1455 -1407.1126 0.0000 25429.5895 0.0000 28828.9706 0.0000 28828.9706 28828.9706 0.0000 LINE MINIMIZER BRACKET: DX 0.000510634 1.32398e-05 DU -0.632343 0.000259487 DUDX -2460.59 -13.3191 50.3681 PRESSURE: 907 0 0 0 0 0 0 0 0 0 GPRESSURE: 907 0 0 0 0 0 0 0 0 0 ENERGY: 907 123.9753 1335.0065 2915.0107 469.6317 -37.1455 -1407.1073 0.0000 25429.5988 0.0000 28828.9703 0.0000 28828.9703 28828.9703 0.0000 LINE MINIMIZER BRACKET: DX 2.6785e-06 1.05613e-05 DU -4.88009e-05 0.000308288 DUDX -13.3191 -0.43577 50.3681 LINE MINIMIZER REDUCING GRADIENT FROM 3064.26 TO 3.06426 PRESSURE: 908 0 0 0 0 0 0 0 0 0 GPRESSURE: 908 0 0 0 0 0 0 0 0 0 ENERGY: 908 125.5083 1340.9811 2917.8795 465.4147 -37.1508 -1408.0017 0.0000 25427.9760 0.0000 28832.6071 0.0000 28832.6071 28832.6071 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00147126 DU 0 3.63673 DUDX -3064.26 -3064.26 8059.68 PRESSURE: 909 0 0 0 0 0 0 0 0 0 GPRESSURE: 909 0 0 0 0 0 0 0 0 0 ENERGY: 909 123.9962 1336.3881 2914.9846 468.3738 -37.1471 -1407.3978 0.0000 25429.1449 0.0000 28828.3427 0.0000 28828.3427 28828.3427 0.0000 LINE MINIMIZER BRACKET: DX 0.000407175 0.00106409 DU -0.627672 4.2644 DUDX -3064.26 -15.7987 8059.68 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: 910 124.0514 1336.7834 2915.0813 468.0565 -37.1475 -1407.4683 0.0000 25429.0268 0.0000 28828.3835 0.0000 28828.3835 28828.3835 0.0000 LINE MINIMIZER BRACKET: DX 0.000407175 0.000106409 DU -0.627672 0.0408516 DUDX -3064.26 -15.7987 784.315 PRESSURE: 911 0 0 0 0 0 0 0 0 0 GPRESSURE: 911 0 0 0 0 0 0 0 0 0 ENERGY: 911 124.0008 1336.4270 2914.9924 468.3419 -37.1472 -1407.4050 0.0000 25429.1330 0.0000 28828.3429 0.0000 28828.3429 28828.3429 0.0000 LINE MINIMIZER BRACKET: DX 0.000407175 1.06409e-05 DU -0.627672 0.000236302 DUDX -3064.26 -15.7987 64.1454 PRESSURE: 912 0 0 0 0 0 0 0 0 0 GPRESSURE: 912 0 0 0 0 0 0 0 0 0 ENERGY: 912 123.9971 1336.3961 2914.9862 468.3672 -37.1471 -1407.3993 0.0000 25429.1424 0.0000 28828.3426 0.0000 28828.3426 28828.3426 0.0000 LINE MINIMIZER BRACKET: DX 2.21166e-06 8.4292e-06 DU -6.98374e-05 0.00030614 DUDX -15.7987 0.816153 64.1454 LINE MINIMIZER REDUCING GRADIENT FROM 2464.14 TO 2.46414 PRESSURE: 913 0 0 0 0 0 0 0 0 0 GPRESSURE: 913 0 0 0 0 0 0 0 0 0 ENERGY: 913 126.2022 1339.8433 2921.0268 465.8900 -37.1389 -1408.2736 0.0000 25427.4930 0.0000 28835.0428 0.0000 28835.0428 28835.0428 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184447 DU 0 6.7002 DUDX -2464.14 -2464.14 9731.26 PRESSURE: 914 0 0 0 0 0 0 0 0 0 GPRESSURE: 914 0 0 0 0 0 0 0 0 0 ENERGY: 914 124.0288 1336.8403 2915.2018 467.7641 -37.1456 -1407.6109 0.0000 25428.8048 0.0000 28827.8834 0.0000 28827.8834 28827.8834 0.0000 LINE MINIMIZER BRACKET: DX 0.000372743 0.00147173 DU -0.459171 7.15937 DUDX -2464.14 0.191353 9731.26 LINE MINIMIZER REDUCING GRADIENT FROM 1955.4 TO 1.9554 PRESSURE: 915 0 0 0 0 0 0 0 0 0 GPRESSURE: 915 0 0 0 0 0 0 0 0 0 ENERGY: 915 126.6843 1340.0768 2920.0823 465.6280 -37.1410 -1408.2486 0.0000 25427.2040 0.0000 28834.2858 0.0000 28834.2858 28834.2858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00232893 DU 0 6.40236 DUDX -1955.4 -1955.4 7431.88 PRESSURE: 916 0 0 0 0 0 0 0 0 0 GPRESSURE: 916 0 0 0 0 0 0 0 0 0 ENERGY: 916 124.1290 1337.2417 2915.2698 467.2258 -37.1448 -1407.7771 0.0000 25428.4676 0.0000 28827.4120 0.0000 28827.4120 28827.4120 0.0000 LINE MINIMIZER BRACKET: DX 0.000484007 0.00184492 DU -0.471472 6.87383 DUDX -1955.4 6.54892 7431.88 PRESSURE: 917 0 0 0 0 0 0 0 0 0 GPRESSURE: 917 0 0 0 0 0 0 0 0 0 ENERGY: 917 124.1081 1337.1952 2915.2406 467.2774 -37.1449 -1407.7613 0.0000 25428.5012 0.0000 28827.4164 0.0000 28827.4164 28827.4164 0.0000 LINE MINIMIZER BRACKET: DX 4.84007e-05 0.00184492 DU -0.00445692 6.87383 DUDX -189.363 6.54892 7431.88 PRESSURE: 918 0 0 0 0 0 0 0 0 0 GPRESSURE: 918 0 0 0 0 0 0 0 0 0 ENERGY: 918 124.1268 1337.2370 2915.2666 467.2309 -37.1448 -1407.7755 0.0000 25428.4710 0.0000 28827.4120 0.0000 28827.4120 28827.4120 0.0000 LINE MINIMIZER BRACKET: DX 4.84007e-06 0.00184492 DU -6.88756e-05 6.87383 DUDX -13.0396 6.54892 7431.88 PRESSURE: 919 0 0 0 0 0 0 0 0 0 GPRESSURE: 919 0 0 0 0 0 0 0 0 0 ENERGY: 919 124.1286 1337.2410 2915.2693 467.2266 -37.1448 -1407.7768 0.0000 25428.4681 0.0000 28827.4120 0.0000 28827.4120 28827.4120 0.0000 LINE MINIMIZER BRACKET: DX 7.62716e-07 0.00184492 DU -3.46252e-05 6.87383 DUDX 3.4621 6.54892 7431.88 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: 920 124.1290 1337.2417 2915.2698 467.2258 -37.1448 -1407.7771 0.0000 25428.4676 0.0000 28827.4120 0.0000 28827.4120 28827.4120 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2365.81 TO 2.36581 PRESSURE: 921 0 0 0 0 0 0 0 0 0 GPRESSURE: 921 0 0 0 0 0 0 0 0 0 ENERGY: 921 127.2233 1338.9758 2920.1756 467.2433 -37.1326 -1408.8061 0.0000 25426.8527 0.0000 28834.5320 0.0000 28834.5320 28834.5320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00192479 DU 0 7.12008 DUDX -2365.81 -2365.81 9721.3 PRESSURE: 922 0 0 0 0 0 0 0 0 0 GPRESSURE: 922 0 0 0 0 0 0 0 0 0 ENERGY: 922 124.3209 1337.3131 2915.2045 467.1344 -37.1426 -1408.0084 0.0000 25428.1482 0.0000 28826.9702 0.0000 28826.9702 28826.9702 0.0000 LINE MINIMIZER BRACKET: DX 0.000375409 0.00154938 DU -0.441721 7.56181 DUDX -2365.81 11.1953 9721.3 PRESSURE: 923 0 0 0 0 0 0 0 0 0 GPRESSURE: 923 0 0 0 0 0 0 0 0 0 ENERGY: 923 124.2926 1337.3002 2915.1886 467.1415 -37.1428 -1407.9859 0.0000 25428.1801 0.0000 28826.9743 0.0000 28826.9743 28826.9743 0.0000 LINE MINIMIZER BRACKET: DX 3.75409e-05 0.00154938 DU -0.00405366 7.56181 DUDX -226.183 11.1953 9721.3 PRESSURE: 924 0 0 0 0 0 0 0 0 0 GPRESSURE: 924 0 0 0 0 0 0 0 0 0 ENERGY: 924 124.3180 1337.3118 2915.2027 467.1351 -37.1426 -1408.0062 0.0000 25428.1514 0.0000 28826.9703 0.0000 28826.9703 28826.9703 0.0000 LINE MINIMIZER BRACKET: DX 3.75409e-06 0.00154938 DU -6.11238e-05 7.56181 DUDX -12.5391 11.1953 9721.3 PRESSURE: 925 0 0 0 0 0 0 0 0 0 GPRESSURE: 925 0 0 0 0 0 0 0 0 0 ENERGY: 925 124.3203 1337.3129 2915.2041 467.1346 -37.1426 -1408.0079 0.0000 25428.1489 0.0000 28826.9702 0.0000 28826.9702 28826.9702 0.0000 LINE MINIMIZER BRACKET: DX 7.64785e-07 0.00154938 DU -3.98164e-06 7.56181 DUDX 6.36037 11.1953 9721.3 PRESSURE: 926 0 0 0 0 0 0 0 0 0 GPRESSURE: 926 0 0 0 0 0 0 0 0 0 ENERGY: 926 124.3209 1337.3131 2915.2045 467.1344 -37.1426 -1408.0084 0.0000 25428.1482 0.0000 28826.9702 0.0000 28826.9702 28826.9702 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2274.26 TO 2.27426 PRESSURE: 927 0 0 0 0 0 0 0 0 0 GPRESSURE: 927 0 0 0 0 0 0 0 0 0 ENERGY: 927 126.9050 1338.4421 2921.2929 466.0899 -37.1359 -1408.5717 0.0000 25426.5201 0.0000 28833.5423 0.0000 28833.5423 28833.5423 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00200226 DU 0 6.57211 DUDX -2274.26 -2274.26 8853.14 PRESSURE: 928 0 0 0 0 0 0 0 0 0 GPRESSURE: 928 0 0 0 0 0 0 0 0 0 ENERGY: 928 124.4618 1337.2854 2915.4243 466.8166 -37.1414 -1408.1536 0.0000 25427.8103 0.0000 28826.5034 0.0000 28826.5034 28826.5034 0.0000 LINE MINIMIZER BRACKET: DX 0.000409753 0.00159251 DU -0.466855 7.03897 DUDX -2274.26 -4.04497 8853.14 PRESSURE: 929 0 0 0 0 0 0 0 0 0 GPRESSURE: 929 0 0 0 0 0 0 0 0 0 ENERGY: 929 124.5700 1337.3105 2915.6522 466.7076 -37.1409 -1408.2059 0.0000 25427.6795 0.0000 28826.5730 0.0000 28826.5730 28826.5730 0.0000 LINE MINIMIZER BRACKET: DX 0.000409753 0.000159251 DU -0.466855 0.0696293 DUDX -2274.26 -4.04497 879.238 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: 930 124.4712 1337.2870 2915.4435 466.8054 -37.1413 -1408.1589 0.0000 25427.7972 0.0000 28826.5040 0.0000 28826.5040 28826.5040 0.0000 LINE MINIMIZER BRACKET: DX 0.000409753 1.59251e-05 DU -0.466855 0.00060788 DUDX -2274.26 -4.04497 84.2594 PRESSURE: 931 0 0 0 0 0 0 0 0 0 GPRESSURE: 931 0 0 0 0 0 0 0 0 0 ENERGY: 931 124.4627 1337.2855 2915.4262 466.8155 -37.1414 -1408.1541 0.0000 25427.8089 0.0000 28826.5033 0.0000 28826.5033 28826.5033 0.0000 LINE MINIMIZER BRACKET: DX 1.59251e-06 1.43326e-05 DU -3.86618e-05 0.000646542 DUDX -4.04497 4.78534 84.2594 PRESSURE: 932 0 0 0 0 0 0 0 0 0 GPRESSURE: 932 0 0 0 0 0 0 0 0 0 ENERGY: 932 124.4626 1337.2855 2915.4260 466.8156 -37.1414 -1408.1541 0.0000 25427.8091 0.0000 28826.5034 0.0000 28826.5034 28826.5034 0.0000 LINE MINIMIZER BRACKET: DX 1.59251e-07 1.43326e-05 DU -6.00025e-05 0.000646542 DUDX 3.90238 4.78534 84.2594 PRESSURE: 933 0 0 0 0 0 0 0 0 0 GPRESSURE: 933 0 0 0 0 0 0 0 0 0 ENERGY: 933 124.4627 1337.2855 2915.4262 466.8155 -37.1414 -1408.1541 0.0000 25427.8089 0.0000 28826.5033 0.0000 28826.5033 28826.5033 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2418.1 TO 2.4181 PRESSURE: 934 0 0 0 0 0 0 0 0 0 GPRESSURE: 934 0 0 0 0 0 0 0 0 0 ENERGY: 934 126.5961 1337.7232 2920.5883 466.9243 -37.1417 -1408.8618 0.0000 25426.0741 0.0000 28831.9023 0.0000 28831.9023 28831.9023 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188507 DU 0 5.399 DUDX -2418.1 -2418.1 8162.39 PRESSURE: 935 0 0 0 0 0 0 0 0 0 GPRESSURE: 935 0 0 0 0 0 0 0 0 0 ENERGY: 935 124.4991 1337.1250 2915.6850 466.7510 -37.1416 -1408.3447 0.0000 25427.4065 0.0000 28825.9802 0.0000 28825.9802 28825.9802 0.0000 LINE MINIMIZER BRACKET: DX 0.000431476 0.00145359 DU -0.523095 5.9221 DUDX -2418.1 -5.20925 8162.39 PRESSURE: 936 0 0 0 0 0 0 0 0 0 GPRESSURE: 936 0 0 0 0 0 0 0 0 0 ENERGY: 936 124.5708 1337.1058 2915.8961 466.7412 -37.1417 -1408.4052 0.0000 25427.2718 0.0000 28826.0387 0.0000 28826.0387 28826.0387 0.0000 LINE MINIMIZER BRACKET: DX 0.000431476 0.000145359 DU -0.523095 0.0585011 DUDX -2418.1 -5.20925 809.155 PRESSURE: 937 0 0 0 0 0 0 0 0 0 GPRESSURE: 937 0 0 0 0 0 0 0 0 0 ENERGY: 937 124.5049 1337.1223 2915.7033 466.7497 -37.1416 -1408.3509 0.0000 25427.3931 0.0000 28825.9808 0.0000 28825.9808 28825.9808 0.0000 LINE MINIMIZER BRACKET: DX 0.000431476 1.45359e-05 DU -0.523095 0.000585743 DUDX -2418.1 -5.20925 76.1976 PRESSURE: 938 0 0 0 0 0 0 0 0 0 GPRESSURE: 938 0 0 0 0 0 0 0 0 0 ENERGY: 938 124.4997 1337.1247 2915.6868 466.7508 -37.1416 -1408.3454 0.0000 25427.4052 0.0000 28825.9803 0.0000 28825.9803 28825.9803 0.0000 LINE MINIMIZER BRACKET: DX 0.000431476 1.45359e-06 DU -0.523095 3.19113e-05 DUDX -2418.1 -5.20925 2.931 PRESSURE: 939 0 0 0 0 0 0 0 0 0 GPRESSURE: 939 0 0 0 0 0 0 0 0 0 ENERGY: 939 124.4992 1337.1249 2915.6852 466.7509 -37.1416 -1408.3448 0.0000 25427.4064 0.0000 28825.9803 0.0000 28825.9803 28825.9803 0.0000 LINE MINIMIZER BRACKET: DX 0.000431476 1.45359e-07 DU -0.523095 1.82171e-05 DUDX -2418.1 -5.20925 -4.39532 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: 940 124.4991 1337.1250 2915.6850 466.7510 -37.1416 -1408.3447 0.0000 25427.4065 0.0000 28825.9802 0.0000 28825.9802 28825.9802 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2776.15 TO 2.77615 PRESSURE: 941 0 0 0 0 0 0 0 0 0 GPRESSURE: 941 0 0 0 0 0 0 0 0 0 ENERGY: 941 126.0207 1337.0006 2919.7631 467.7610 -37.1561 -1408.6246 0.0000 25425.5878 0.0000 28830.3525 0.0000 28830.3525 28830.3525 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00167311 DU 0 4.37228 DUDX -2776.15 -2776.15 8030.22 PRESSURE: 942 0 0 0 0 0 0 0 0 0 GPRESSURE: 942 0 0 0 0 0 0 0 0 0 ENERGY: 942 124.4979 1336.8198 2915.8050 466.9170 -37.1456 -1408.4464 0.0000 25426.9323 0.0000 28825.3800 0.0000 28825.3800 28825.3800 0.0000 LINE MINIMIZER BRACKET: DX 0.00043092 0.00124219 DU -0.600222 4.9725 DUDX -2776.15 -8.46294 8030.22 PRESSURE: 943 0 0 0 0 0 0 0 0 0 GPRESSURE: 943 0 0 0 0 0 0 0 0 0 ENERGY: 943 124.5474 1336.7671 2915.9594 466.9770 -37.1467 -1408.4719 0.0000 25426.7962 0.0000 28825.4285 0.0000 28825.4285 28825.4285 0.0000 LINE MINIMIZER BRACKET: DX 0.00043092 0.000124219 DU -0.600222 0.048516 DUDX -2776.15 -8.46294 791.247 PRESSURE: 944 0 0 0 0 0 0 0 0 0 GPRESSURE: 944 0 0 0 0 0 0 0 0 0 ENERGY: 944 124.5018 1336.8139 2915.8180 466.9227 -37.1457 -1408.4490 0.0000 25426.9186 0.0000 28825.3804 0.0000 28825.3804 28825.3804 0.0000 LINE MINIMIZER BRACKET: DX 0.00043092 1.24219e-05 DU -0.600222 0.000380001 DUDX -2776.15 -8.46294 71.4691 PRESSURE: 945 0 0 0 0 0 0 0 0 0 GPRESSURE: 945 0 0 0 0 0 0 0 0 0 ENERGY: 945 124.4983 1336.8192 2915.8064 466.9176 -37.1456 -1408.4467 0.0000 25426.9308 0.0000 28825.3800 0.0000 28825.3800 28825.3800 0.0000 LINE MINIMIZER BRACKET: DX 0.00043092 1.3459e-06 DU -0.600222 9.17305e-07 DUDX -2776.15 -8.46294 0.197136 LINE MINIMIZER REDUCING GRADIENT FROM 2807.25 TO 2.80725 PRESSURE: 946 0 0 0 0 0 0 0 0 0 GPRESSURE: 946 0 0 0 0 0 0 0 0 0 ENERGY: 946 125.3851 1335.6920 2917.8851 470.1199 -37.1504 -1408.8795 0.0000 25424.9289 0.0000 28827.9810 0.0000 28827.9810 28827.9810 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00168797 DU 0 2.60102 DUDX -2807.25 -2807.25 5885.17 PRESSURE: 947 0 0 0 0 0 0 0 0 0 GPRESSURE: 947 0 0 0 0 0 0 0 0 0 ENERGY: 947 124.4115 1336.1390 2915.6848 467.8700 -37.1474 -1408.6194 0.0000 25426.2773 0.0000 28824.6157 0.0000 28824.6157 28824.6157 0.0000 LINE MINIMIZER BRACKET: DX 0.000544893 0.00114308 DU -0.764278 3.36529 DUDX -2807.25 1.62649 5885.17 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 3829.58 TO 3.82958 PRESSURE: 948 0 0 0 0 0 0 0 0 0 GPRESSURE: 948 0 0 0 0 0 0 0 0 0 ENERGY: 948 248.5586 1390.4152 4055.6754 547.9195 -37.1595 -1403.3455 0.0000 25424.8753 0.0000 30226.9390 0.0000 30226.9390 30226.9390 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0117276 DU 0 1402.32 DUDX -3829.58 -3829.58 238696 PRESSURE: 949 0 0 0 0 0 0 0 0 0 GPRESSURE: 949 0 0 0 0 0 0 0 0 0 ENERGY: 949 125.0552 1335.4355 2926.7469 467.3835 -37.1482 -1408.6572 0.0000 25426.1154 0.0000 28834.9312 0.0000 28834.9312 28834.9312 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00117276 DU 0 10.3154 DUDX -3829.58 -3829.58 21415.2 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: 950 124.3410 1335.9455 2915.8432 467.6737 -37.1475 -1408.6332 0.0000 25426.2524 0.0000 28824.2752 0.0000 28824.2752 28824.2752 0.0000 LINE MINIMIZER BRACKET: DX 0.000177863 0.000994899 DU -0.340517 10.656 DUDX -3829.58 0.660437 21415.2 LINE MINIMIZER REDUCING GRADIENT FROM 1275.81 TO 1.27581 PRESSURE: 951 0 0 0 0 0 0 0 0 0 GPRESSURE: 951 0 0 0 0 0 0 0 0 0 ENERGY: 951 214.8844 1356.6070 3040.1140 486.2006 -37.1289 -1407.9005 0.0000 25424.0450 0.0000 29076.8216 0.0000 29076.8216 29076.8216 0.0000 LINE MINIMIZER BRACKET: DX 0 0.01344 DU 0 252.546 DUDX -1275.81 -1275.81 38733.9 PRESSURE: 952 0 0 0 0 0 0 0 0 0 GPRESSURE: 952 0 0 0 0 0 0 0 0 0 ENERGY: 952 124.8139 1334.8477 2917.0694 468.3727 -37.1455 -1408.7153 0.0000 25426.0264 0.0000 28825.2693 0.0000 28825.2693 28825.2693 0.0000 LINE MINIMIZER BRACKET: DX 0 0.001344 DU 0 0.994027 DUDX -1275.81 -1275.81 2754.46 PRESSURE: 953 0 0 0 0 0 0 0 0 0 GPRESSURE: 953 0 0 0 0 0 0 0 0 0 ENERGY: 953 124.2838 1335.5223 2915.9595 467.8673 -37.1469 -1408.6629 0.0000 25426.1808 0.0000 28824.0040 0.0000 28824.0040 28824.0040 0.0000 LINE MINIMIZER BRACKET: DX 0.000425396 0.000918608 DU -0.271275 1.2653 DUDX -1275.81 0.096179 2754.46 LINE MINIMIZER REDUCING GRADIENT FROM 1368.64 TO 1.36864 PRESSURE: 954 0 0 0 0 0 0 0 0 0 GPRESSURE: 954 0 0 0 0 0 0 0 0 0 ENERGY: 954 193.4082 1368.0480 3029.9652 492.1101 -37.2429 -1406.0630 0.0000 25422.8554 0.0000 29063.0811 0.0000 29063.0811 29063.0811 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0129196 DU 0 239.077 DUDX -1368.64 -1368.64 38327.9 PRESSURE: 955 0 0 0 0 0 0 0 0 0 GPRESSURE: 955 0 0 0 0 0 0 0 0 0 ENERGY: 955 124.6891 1335.1066 2915.9888 468.9840 -37.1564 -1408.6480 0.0000 25425.8417 0.0000 28824.8058 0.0000 28824.8058 28824.8058 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00129196 DU 0 0.801884 DUDX -1368.64 -1368.64 2610.09 PRESSURE: 956 0 0 0 0 0 0 0 0 0 GPRESSURE: 956 0 0 0 0 0 0 0 0 0 ENERGY: 956 124.2594 1335.2877 2915.6842 468.2186 -37.1501 -1408.6639 0.0000 25426.0640 0.0000 28823.6998 0.0000 28823.6998 28823.6998 0.0000 LINE MINIMIZER BRACKET: DX 0.000444432 0.000847528 DU -0.304102 1.10599 DUDX -1368.64 -0.0176258 2610.09 LINE MINIMIZER REDUCING GRADIENT FROM 1320.47 TO 1.32047 PRESSURE: 957 0 0 0 0 0 0 0 0 0 GPRESSURE: 957 0 0 0 0 0 0 0 0 0 ENERGY: 957 198.6024 1384.8625 3072.2239 503.1453 -37.2851 -1404.6790 0.0000 25421.2522 0.0000 29138.1222 0.0000 29138.1222 29138.1222 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0149267 DU 0 314.422 DUDX -1320.47 -1320.47 43295.9 PRESSURE: 958 0 0 0 0 0 0 0 0 0 GPRESSURE: 958 0 0 0 0 0 0 0 0 0 ENERGY: 958 124.3594 1334.7654 2916.3570 469.8831 -37.1635 -1408.6841 0.0000 25425.5723 0.0000 28825.0895 0.0000 28825.0895 28825.0895 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00149267 DU 0 1.3897 DUDX -1320.47 -1320.47 3181.64 PRESSURE: 959 0 0 0 0 0 0 0 0 0 GPRESSURE: 959 0 0 0 0 0 0 0 0 0 ENERGY: 959 124.1198 1335.0087 2915.5315 468.6648 -37.1541 -1408.6795 0.0000 25425.9196 0.0000 28823.4109 0.0000 28823.4109 28823.4109 0.0000 LINE MINIMIZER BRACKET: DX 0.000437716 0.00105495 DU -0.288991 1.67869 DUDX -1320.47 0.239594 3181.64 LINE MINIMIZER REDUCING GRADIENT FROM 1453.98 TO 1.45398 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: 960 147.7414 1344.1258 2983.8449 483.1059 -37.1813 -1404.9642 0.0000 25422.7177 0.0000 28939.3903 0.0000 28939.3903 28939.3903 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00835947 DU 0 115.979 DUDX -1453.98 -1453.98 29175.9 PRESSURE: 961 0 0 0 0 0 0 0 0 0 GPRESSURE: 961 0 0 0 0 0 0 0 0 0 ENERGY: 961 123.9307 1334.1167 2916.0234 469.4630 -37.1568 -1408.4962 0.0000 25425.5944 0.0000 28823.4752 0.0000 28823.4752 28823.4752 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000835947 DU 0 0.0643813 DUDX -1453.98 -1453.98 1608.8 PRESSURE: 962 0 0 0 0 0 0 0 0 0 GPRESSURE: 962 0 0 0 0 0 0 0 0 0 ENERGY: 962 123.9595 1334.5352 2915.5897 469.0259 -37.1554 -1408.5976 0.0000 25425.7651 0.0000 28823.1222 0.0000 28823.1222 28823.1222 0.0000 LINE MINIMIZER BRACKET: DX 0.000396947 0.000438999 DU -0.288635 0.353016 DUDX -1453.98 -0.163253 1608.8 LINE MINIMIZER REDUCING GRADIENT FROM 1678.71 TO 1.67871 PRESSURE: 963 0 0 0 0 0 0 0 0 0 GPRESSURE: 963 0 0 0 0 0 0 0 0 0 ENERGY: 963 147.4057 1340.7686 2967.8784 486.5265 -37.1395 -1404.0822 0.0000 25422.2479 0.0000 28923.6055 0.0000 28923.6055 28923.6055 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00788612 DU 0 100.483 DUDX -1678.71 -1678.71 27036 PRESSURE: 964 0 0 0 0 0 0 0 0 0 GPRESSURE: 964 0 0 0 0 0 0 0 0 0 ENERGY: 964 123.7596 1333.3307 2915.7500 470.2279 -37.1539 -1408.3781 0.0000 25425.4073 0.0000 28822.9435 0.0000 28822.9435 28822.9435 0.0000 LINE MINIMIZER BRACKET: DX 0.000788612 0.00709751 DU -0.17871 100.662 DUDX -1678.71 1225.08 27036 PRESSURE: 965 0 0 0 0 0 0 0 0 0 GPRESSURE: 965 0 0 0 0 0 0 0 0 0 ENERGY: 965 123.7753 1333.7893 2915.5428 469.7057 -37.1546 -1408.4770 0.0000 25425.5581 0.0000 28822.7397 0.0000 28822.7397 28822.7397 0.0000 LINE MINIMIZER BRACKET: DX 0.000455859 0.000332754 DU -0.382551 0.203841 DUDX -1678.71 0.199783 1225.08 LINE MINIMIZER REDUCING GRADIENT FROM 1898.19 TO 1.89819 PRESSURE: 966 0 0 0 0 0 0 0 0 0 GPRESSURE: 966 0 0 0 0 0 0 0 0 0 ENERGY: 966 151.0775 1341.8829 2980.9087 487.3063 -37.1716 -1401.0392 0.0000 25421.8789 0.0000 28944.8435 0.0000 28944.8435 28944.8435 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00785798 DU 0 122.104 DUDX -1898.19 -1898.19 32936.2 PRESSURE: 967 0 0 0 0 0 0 0 0 0 GPRESSURE: 967 0 0 0 0 0 0 0 0 0 ENERGY: 967 123.6796 1332.5483 2915.5764 470.8278 -37.1566 -1408.0377 0.0000 25425.1821 0.0000 28822.6200 0.0000 28822.6200 28822.6200 0.0000 LINE MINIMIZER BRACKET: DX 0.000785798 0.00707218 DU -0.119719 122.224 DUDX -1898.19 1593.42 32936.2 PRESSURE: 968 0 0 0 0 0 0 0 0 0 GPRESSURE: 968 0 0 0 0 0 0 0 0 0 ENERGY: 968 123.6452 1333.0581 2915.3816 470.2981 -37.1557 -1408.2465 0.0000 25425.3535 0.0000 28822.3343 0.0000 28822.3343 28822.3343 0.0000 LINE MINIMIZER BRACKET: DX 0.000427187 0.000358611 DU -0.405389 0.28567 DUDX -1898.19 0.0516703 1593.42 LINE MINIMIZER REDUCING GRADIENT FROM 2086.46 TO 2.08646 PRESSURE: 969 0 0 0 0 0 0 0 0 0 GPRESSURE: 969 0 0 0 0 0 0 0 0 0 ENERGY: 969 136.8737 1331.5413 2941.6205 484.0162 -37.1250 -1403.5088 0.0000 25422.6447 0.0000 28876.0626 0.0000 28876.0626 28876.0626 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00536615 DU 0 53.7283 DUDX -2086.46 -2086.46 22070.7 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: 970 123.4834 1331.8740 2915.1695 471.3606 -37.1528 -1407.9467 0.0000 25425.0778 0.0000 28821.8657 0.0000 28821.8657 28821.8657 0.0000 LINE MINIMIZER BRACKET: DX 0.000536615 0.00482953 DU -0.468549 54.1969 DUDX -2086.46 339.994 22070.7 PRESSURE: 971 0 0 0 0 0 0 0 0 0 GPRESSURE: 971 0 0 0 0 0 0 0 0 0 ENERGY: 971 123.4860 1332.0261 2915.1612 471.2075 -37.1532 -1407.9910 0.0000 25425.1164 0.0000 28821.8531 0.0000 28821.8531 28821.8531 0.0000 LINE MINIMIZER BRACKET: DX 0.00046142 7.5195e-05 DU -0.481232 0.0126832 DUDX -2086.46 0.101786 339.994 LINE MINIMIZER REDUCING GRADIENT FROM 2088.02 TO 2.08802 PRESSURE: 972 0 0 0 0 0 0 0 0 0 GPRESSURE: 972 0 0 0 0 0 0 0 0 0 ENERGY: 972 138.7092 1332.0532 2953.9097 485.3066 -37.0906 -1401.9635 0.0000 25422.3074 0.0000 28893.2320 0.0000 28893.2320 28893.2320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0056795 DU 0 71.3789 DUDX -2088.02 -2088.02 27178.6 PRESSURE: 973 0 0 0 0 0 0 0 0 0 GPRESSURE: 973 0 0 0 0 0 0 0 0 0 ENERGY: 973 123.2763 1330.8033 2915.1645 472.1705 -37.1472 -1407.5953 0.0000 25424.8294 0.0000 28821.5014 0.0000 28821.5014 28821.5014 0.0000 LINE MINIMIZER BRACKET: DX 0.00056795 0.00511155 DU -0.351629 71.7306 DUDX -2088.02 849.769 27178.6 PRESSURE: 974 0 0 0 0 0 0 0 0 0 GPRESSURE: 974 0 0 0 0 0 0 0 0 0 ENERGY: 974 123.2970 1331.1291 2915.0750 471.8817 -37.1490 -1407.7145 0.0000 25424.9123 0.0000 28821.4316 0.0000 28821.4316 28821.4316 0.0000 LINE MINIMIZER BRACKET: DX 0.000403667 0.000164283 DU -0.421419 0.06979 DUDX -2088.02 0.205516 849.769 LINE MINIMIZER REDUCING GRADIENT FROM 1866.17 TO 1.86617 PRESSURE: 975 0 0 0 0 0 0 0 0 0 GPRESSURE: 975 0 0 0 0 0 0 0 0 0 ENERGY: 975 143.1734 1326.1008 2955.0296 491.4180 -37.0349 -1401.3974 0.0000 25421.9618 0.0000 28899.2512 0.0000 28899.2512 28899.2512 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00632224 DU 0 77.8196 DUDX -1866.17 -1866.17 26485 PRESSURE: 976 0 0 0 0 0 0 0 0 0 GPRESSURE: 976 0 0 0 0 0 0 0 0 0 ENERGY: 976 123.2503 1329.2748 2915.1013 473.3501 -37.1378 -1407.3014 0.0000 25424.6107 0.0000 28821.1479 0.0000 28821.1479 28821.1479 0.0000 LINE MINIMIZER BRACKET: DX 0.000632224 0.00569002 DU -0.28372 78.1033 DUDX -1866.17 968.846 26485 PRESSURE: 977 0 0 0 0 0 0 0 0 0 GPRESSURE: 977 0 0 0 0 0 0 0 0 0 ENERGY: 977 123.2155 1329.8746 2914.9929 472.8362 -37.1417 -1407.4480 0.0000 25424.7137 0.0000 28821.0434 0.0000 28821.0434 28821.0434 0.0000 LINE MINIMIZER BRACKET: DX 0.000416182 0.000216042 DU -0.388269 0.104549 DUDX -1866.17 0.0798269 968.846 LINE MINIMIZER REDUCING GRADIENT FROM 1626.58 TO 1.62658 PRESSURE: 978 0 0 0 0 0 0 0 0 0 GPRESSURE: 978 0 0 0 0 0 0 0 0 0 ENERGY: 978 147.8308 1328.7511 2965.8261 487.1800 -37.0935 -1399.6330 0.0000 25421.8422 0.0000 28914.7035 0.0000 28914.7035 28914.7035 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00680517 DU 0 93.6602 DUDX -1626.58 -1626.58 29164.6 PRESSURE: 979 0 0 0 0 0 0 0 0 0 GPRESSURE: 979 0 0 0 0 0 0 0 0 0 ENERGY: 979 123.2629 1328.3854 2915.1760 473.7493 -37.1371 -1406.8743 0.0000 25424.4204 0.0000 28820.9826 0.0000 28820.9826 28820.9826 0.0000 LINE MINIMIZER BRACKET: DX 0.000680517 0.00612466 DU -0.0607889 93.721 DUDX -1626.58 1448.27 29164.6 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: 980 123.1742 1329.0486 2914.9539 473.3048 -37.1392 -1407.1502 0.0000 25424.5583 0.0000 28820.7505 0.0000 28820.7505 28820.7505 0.0000 LINE MINIMIZER BRACKET: DX 0.000360026 0.000320491 DU -0.292884 0.232095 DUDX -1626.58 -0.0204989 1448.27 LINE MINIMIZER REDUCING GRADIENT FROM 1209.13 TO 1.20913 PRESSURE: 981 0 0 0 0 0 0 0 0 0 GPRESSURE: 981 0 0 0 0 0 0 0 0 0 ENERGY: 981 152.1097 1326.8358 2970.8775 490.4403 -37.1294 -1400.4071 0.0000 25421.6124 0.0000 28924.3391 0.0000 28924.3391 28924.3391 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0085266 DU 0 103.589 DUDX -1209.13 -1209.13 25512.7 PRESSURE: 982 0 0 0 0 0 0 0 0 0 GPRESSURE: 982 0 0 0 0 0 0 0 0 0 ENERGY: 982 123.3776 1327.3656 2915.2083 474.4591 -37.1385 -1406.6726 0.0000 25424.2581 0.0000 28820.8576 0.0000 28820.8576 28820.8576 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00085266 DU 0 0.107125 DUDX -1209.13 -1209.13 1460.44 PRESSURE: 983 0 0 0 0 0 0 0 0 0 GPRESSURE: 983 0 0 0 0 0 0 0 0 0 ENERGY: 983 123.1926 1328.2461 2914.9220 473.8122 -37.1389 -1406.9392 0.0000 25424.4222 0.0000 28820.5170 0.0000 28820.5170 28820.5170 0.0000 LINE MINIMIZER BRACKET: DX 0.000386202 0.000466459 DU -0.233493 0.340618 DUDX -1209.13 -0.115929 1460.44 LINE MINIMIZER REDUCING GRADIENT FROM 1071.92 TO 1.07192 PRESSURE: 984 0 0 0 0 0 0 0 0 0 GPRESSURE: 984 0 0 0 0 0 0 0 0 0 ENERGY: 984 145.6035 1335.1473 2955.9897 481.0879 -37.0538 -1401.0960 0.0000 25421.7140 0.0000 28901.3926 0.0000 28901.3926 28901.3926 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00871714 DU 0 80.8756 DUDX -1071.92 -1071.92 19642.5 PRESSURE: 985 0 0 0 0 0 0 0 0 0 GPRESSURE: 985 0 0 0 0 0 0 0 0 0 ENERGY: 985 123.3107 1327.5301 2915.0222 474.1252 -37.1307 -1406.5201 0.0000 25424.1462 0.0000 28820.4836 0.0000 28820.4836 28820.4836 0.0000 LINE MINIMIZER BRACKET: DX 0.000871714 0.00784543 DU -0.0334125 80.9091 DUDX -1071.92 995.443 19642.5 PRESSURE: 986 0 0 0 0 0 0 0 0 0 GPRESSURE: 986 0 0 0 0 0 0 0 0 0 ENERGY: 986 123.1953 1327.8358 2914.8628 473.9630 -37.1347 -1406.7265 0.0000 25424.2790 0.0000 28820.2748 0.0000 28820.2748 28820.2748 0.0000 LINE MINIMIZER BRACKET: DX 0.000452018 0.000419697 DU -0.242234 0.208821 DUDX -1071.92 -0.0214387 995.443 LINE MINIMIZER REDUCING GRADIENT FROM 1095.54 TO 1.09554 PRESSURE: 987 0 0 0 0 0 0 0 0 0 GPRESSURE: 987 0 0 0 0 0 0 0 0 0 ENERGY: 987 139.8104 1329.0923 2949.9783 481.9780 -37.0410 -1400.9287 0.0000 25421.9540 0.0000 28884.8432 0.0000 28884.8432 28884.8432 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00783119 DU 0 64.5685 DUDX -1095.54 -1095.54 17595.9 PRESSURE: 988 0 0 0 0 0 0 0 0 0 GPRESSURE: 988 0 0 0 0 0 0 0 0 0 ENERGY: 988 123.2969 1326.6911 2915.1705 474.3723 -37.1255 -1406.2995 0.0000 25424.0418 0.0000 28820.1476 0.0000 28820.1476 28820.1476 0.0000 LINE MINIMIZER BRACKET: DX 0.000783119 0.00704807 DU -0.127181 64.6957 DUDX -1095.54 770.834 17595.9 PRESSURE: 989 0 0 0 0 0 0 0 0 0 GPRESSURE: 989 0 0 0 0 0 0 0 0 0 ENERGY: 989 123.2131 1327.1296 2914.9571 474.1927 -37.1293 -1406.4799 0.0000 25424.1396 0.0000 28820.0229 0.0000 28820.0229 28820.0229 0.0000 LINE MINIMIZER BRACKET: DX 0.000459699 0.00032342 DU -0.251882 0.124701 DUDX -1095.54 -0.0315172 770.834 LINE MINIMIZER REDUCING GRADIENT FROM 1026.18 TO 1.02618 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: 990 138.7562 1331.1367 2947.4988 483.9747 -37.0849 -1402.8271 0.0000 25421.8953 0.0000 28883.3497 0.0000 28883.3497 28883.3497 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00774382 DU 0 63.3268 DUDX -1026.18 -1026.18 17375.1 PRESSURE: 991 0 0 0 0 0 0 0 0 0 GPRESSURE: 991 0 0 0 0 0 0 0 0 0 ENERGY: 991 123.2645 1326.3068 2915.0114 474.8299 -37.1250 -1406.2568 0.0000 25423.9108 0.0000 28819.9415 0.0000 28819.9415 28819.9415 0.0000 LINE MINIMIZER BRACKET: DX 0.000774382 0.00696944 DU -0.0813646 63.4082 DUDX -1026.18 815.797 17375.1 PRESSURE: 992 0 0 0 0 0 0 0 0 0 GPRESSURE: 992 0 0 0 0 0 0 0 0 0 ENERGY: 992 123.2004 1326.6378 2914.8995 474.5383 -37.1269 -1406.3595 0.0000 25424.0120 0.0000 28819.8016 0.0000 28819.8016 28819.8016 0.0000 LINE MINIMIZER BRACKET: DX 0.000431369 0.000343013 DU -0.221299 0.139935 DUDX -1026.18 -0.0498048 815.797 LINE MINIMIZER REDUCING GRADIENT FROM 983.154 TO 0.983154 PRESSURE: 993 0 0 0 0 0 0 0 0 0 GPRESSURE: 993 0 0 0 0 0 0 0 0 0 ENERGY: 993 138.6151 1329.3297 2951.1518 483.4661 -37.0861 -1403.2796 0.0000 25421.8772 0.0000 28884.0742 0.0000 28884.0742 28884.0742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00755568 DU 0 64.2727 DUDX -983.154 -983.154 17993.2 PRESSURE: 994 0 0 0 0 0 0 0 0 0 GPRESSURE: 994 0 0 0 0 0 0 0 0 0 ENERGY: 994 123.2956 1325.7951 2915.1655 475.0346 -37.1230 -1406.1863 0.0000 25423.7944 0.0000 28819.7758 0.0000 28819.7758 28819.7758 0.0000 LINE MINIMIZER BRACKET: DX 0.000755568 0.00680011 DU -0.0258209 64.2985 DUDX -983.154 914.631 17993.2 PRESSURE: 995 0 0 0 0 0 0 0 0 0 GPRESSURE: 995 0 0 0 0 0 0 0 0 0 ENERGY: 995 123.2095 1326.1704 2914.9442 474.7844 -37.1249 -1406.2735 0.0000 25423.8991 0.0000 28819.6091 0.0000 28819.6091 28819.6091 0.0000 LINE MINIMIZER BRACKET: DX 0.000391391 0.000364177 DU -0.192439 0.166618 DUDX -983.154 -0.117952 914.631 LINE MINIMIZER REDUCING GRADIENT FROM 794.771 TO 0.794771 PRESSURE: 996 0 0 0 0 0 0 0 0 0 GPRESSURE: 996 0 0 0 0 0 0 0 0 0 ENERGY: 996 140.5196 1332.8903 2945.2643 484.0719 -37.0639 -1405.0113 0.0000 25421.8257 0.0000 28882.4965 0.0000 28882.4965 28882.4965 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00871405 DU 0 62.8874 DUDX -794.771 -794.771 15220.8 PRESSURE: 997 0 0 0 0 0 0 0 0 0 GPRESSURE: 997 0 0 0 0 0 0 0 0 0 ENERGY: 997 123.2054 1325.7102 2915.0181 475.3814 -37.1190 -1406.2685 0.0000 25423.6878 0.0000 28819.6153 0.0000 28819.6153 28819.6153 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000871405 DU 0 0.00616543 DUDX -794.771 -794.771 808.68 PRESSURE: 998 0 0 0 0 0 0 0 0 0 GPRESSURE: 998 0 0 0 0 0 0 0 0 0 ENERGY: 998 123.1592 1325.9109 2914.8985 475.0711 -37.1220 -1406.2744 0.0000 25423.7943 0.0000 28819.4376 0.0000 28819.4376 28819.4376 0.0000 LINE MINIMIZER BRACKET: DX 0.000431858 0.000439547 DU -0.171532 0.177697 DUDX -794.771 -0.072992 808.68 LINE MINIMIZER REDUCING GRADIENT FROM 720.004 TO 0.720004 PRESSURE: 999 0 0 0 0 0 0 0 0 0 GPRESSURE: 999 0 0 0 0 0 0 0 0 0 ENERGY: 999 136.7029 1335.7789 2948.0458 480.2681 -37.0851 -1403.4497 0.0000 25421.7137 0.0000 28881.9746 0.0000 28881.9746 28881.9746 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00901076 DU 0 62.537 DUDX -720.004 -720.004 14597.1 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: 19.908, 0.0198723/step Wall: 20.0502, 0.0200144/step, 0.00555954 hours remaining, 89.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 123.0204 1325.8689 2914.9658 475.2685 -37.1184 -1406.1084 0.0000 25423.5822 0.0000 28819.4791 0.0000 28819.4791 28819.4791 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 LINE MINIMIZER BRACKET: DX 0 0.000901076 DU 0 0.0414632 DUDX -720.004 -720.004 812.118 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.002 seconds, 90.102 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, 90.102 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 123.0527 1325.8627 2914.8402 475.1549 -37.1203 -1406.1996 0.0000 25423.6945 0.0000 28819.2851 0.0000 28819.2851 28819.2851 0.0000 LINE MINIMIZER BRACKET: DX 0.000423474 0.000477602 DU -0.152475 0.193938 DUDX -720.004 0.0256625 812.118 LINE MINIMIZER REDUCING GRADIENT FROM 736.453 TO 0.736453 PRESSURE: 1002 0 0 0 0 0 0 0 0 0 GPRESSURE: 1002 0 0 0 0 0 0 0 0 0 ENERGY: 1002 134.6213 1333.7049 2942.5175 481.1012 -37.0814 -1404.8358 0.0000 25421.6332 0.0000 28871.6610 0.0000 28871.6610 28871.6610 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00833405 DU 0 52.3759 DUDX -736.453 -736.453 13302.9 PRESSURE: 1003 0 0 0 0 0 0 0 0 0 GPRESSURE: 1003 0 0 0 0 0 0 0 0 0 ENERGY: 1003 122.8290 1325.6840 2915.0555 475.4951 -37.1166 -1406.1751 0.0000 25423.4846 0.0000 28819.2566 0.0000 28819.2566 28819.2566 0.0000 LINE MINIMIZER BRACKET: DX 0.000833405 0.00750065 DU -0.0284797 52.4044 DUDX -736.453 668.129 13302.9 PRESSURE: 1004 0 0 0 0 0 0 0 0 0 GPRESSURE: 1004 0 0 0 0 0 0 0 0 0 ENERGY: 1004 122.8972 1325.7423 2914.8823 475.3262 -37.1184 -1406.1898 0.0000 25423.5844 0.0000 28819.1242 0.0000 28819.1242 28819.1242 0.0000 LINE MINIMIZER BRACKET: DX 0.000436979 0.000396427 DU -0.160892 0.132412 DUDX -736.453 0.026455 668.129 LINE MINIMIZER REDUCING GRADIENT FROM 717.061 TO 0.717061 PRESSURE: 1005 0 0 0 0 0 0 0 0 0 GPRESSURE: 1005 0 0 0 0 0 0 0 0 0 ENERGY: 1005 133.1944 1331.9120 2939.8448 482.4180 -37.0480 -1405.9268 0.0000 25421.6467 0.0000 28866.0412 0.0000 28866.0412 28866.0412 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00813401 DU 0 46.9169 DUDX -717.061 -717.061 12252.5 PRESSURE: 1006 0 0 0 0 0 0 0 0 0 GPRESSURE: 1006 0 0 0 0 0 0 0 0 0 ENERGY: 1006 122.8075 1325.5083 2914.9846 475.7592 -37.1115 -1406.2664 0.0000 25423.3869 0.0000 28819.0686 0.0000 28819.0686 28819.0686 0.0000 LINE MINIMIZER BRACKET: DX 0.000813401 0.00732061 DU -0.0556253 46.9725 DUDX -717.061 580.116 12252.5 PRESSURE: 1007 0 0 0 0 0 0 0 0 0 GPRESSURE: 1007 0 0 0 0 0 0 0 0 0 ENERGY: 1007 122.8168 1325.5896 2914.8731 475.5579 -37.1146 -1406.2350 0.0000 25423.4750 0.0000 28818.9630 0.0000 28818.9630 28818.9630 0.0000 LINE MINIMIZER BRACKET: DX 0.000449588 0.000363813 DU -0.161226 0.105601 DUDX -717.061 -0.0696588 580.116 LINE MINIMIZER REDUCING GRADIENT FROM 744.73 TO 0.74473 PRESSURE: 1008 0 0 0 0 0 0 0 0 0 GPRESSURE: 1008 0 0 0 0 0 0 0 0 0 ENERGY: 1008 132.6825 1332.6483 2935.0259 479.3618 -37.0497 -1406.2256 0.0000 25421.7033 0.0000 28858.1466 0.0000 28858.1466 28858.1466 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00748773 DU 0 39.1836 DUDX -744.73 -744.73 11211.9 PRESSURE: 1009 0 0 0 0 0 0 0 0 0 GPRESSURE: 1009 0 0 0 0 0 0 0 0 0 ENERGY: 1009 122.8660 1325.5857 2914.8303 475.7099 -37.1082 -1406.3251 0.0000 25423.2943 0.0000 28818.8530 0.0000 28818.8530 28818.8530 0.0000 LINE MINIMIZER BRACKET: DX 0.000748773 0.00673896 DU -0.110047 39.2936 DUDX -744.73 450.682 11211.9 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 122.8229 1325.5687 2914.7927 475.6466 -37.1106 -1406.2935 0.0000 25423.3624 0.0000 28818.7893 0.0000 28818.7893 28818.7893 0.0000 LINE MINIMIZER BRACKET: DX 0.000466452 0.000282321 DU -0.173672 0.0636252 DUDX -744.73 -0.0467651 450.682 LINE MINIMIZER REDUCING GRADIENT FROM 884.274 TO 0.884274 PRESSURE: 1011 0 0 0 0 0 0 0 0 0 GPRESSURE: 1011 0 0 0 0 0 0 0 0 0 ENERGY: 1011 133.5431 1329.5285 2932.5091 481.1711 -37.0622 -1406.4374 0.0000 25421.7787 0.0000 28855.0310 0.0000 28855.0310 28855.0310 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0060931 DU 0 36.2416 DUDX -884.274 -884.274 12766.6 PRESSURE: 1012 0 0 0 0 0 0 0 0 0 GPRESSURE: 1012 0 0 0 0 0 0 0 0 0 ENERGY: 1012 122.9739 1325.3245 2914.6782 475.9887 -37.1059 -1406.3924 0.0000 25423.2006 0.0000 28818.6676 0.0000 28818.6676 28818.6676 0.0000 LINE MINIMIZER BRACKET: DX 0.00060931 0.00548379 DU -0.121758 36.3634 DUDX -884.274 484.27 12766.6 PRESSURE: 1013 0 0 0 0 0 0 0 0 0 GPRESSURE: 1013 0 0 0 0 0 0 0 0 0 ENERGY: 1013 122.8971 1325.3947 2914.6706 475.8623 -37.1076 -1406.3595 0.0000 25423.2578 0.0000 28818.6153 0.0000 28818.6153 28818.6153 0.0000 LINE MINIMIZER BRACKET: DX 0.000393646 0.000215664 DU -0.174019 0.052261 DUDX -884.274 -0.0905536 484.27 LINE MINIMIZER REDUCING GRADIENT FROM 769.81 TO 0.76981 PRESSURE: 1014 0 0 0 0 0 0 0 0 0 GPRESSURE: 1014 0 0 0 0 0 0 0 0 0 ENERGY: 1014 132.3088 1329.5548 2935.3495 478.4833 -37.0734 -1405.6714 0.0000 25422.0207 0.0000 28854.9723 0.0000 28854.9723 28854.9723 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00676568 DU 0 36.3569 DUDX -769.81 -769.81 11522.6 PRESSURE: 1015 0 0 0 0 0 0 0 0 0 GPRESSURE: 1015 0 0 0 0 0 0 0 0 0 ENERGY: 1015 123.0386 1325.2030 2914.6982 475.9119 -37.1043 -1406.3685 0.0000 25423.1306 0.0000 28818.5096 0.0000 28818.5096 28818.5096 0.0000 LINE MINIMIZER BRACKET: DX 0.000676568 0.00608911 DU -0.105759 36.4627 DUDX -769.81 457.308 11522.6 PRESSURE: 1016 0 0 0 0 0 0 0 0 0 GPRESSURE: 1016 0 0 0 0 0 0 0 0 0 ENERGY: 1016 122.9652 1325.2586 2914.6350 475.8879 -37.1056 -1406.3671 0.0000 25423.1779 0.0000 28818.4519 0.0000 28818.4519 28818.4519 0.0000 LINE MINIMIZER BRACKET: DX 0.00042446 0.000252109 DU -0.163414 0.0576546 DUDX -769.81 -0.044917 457.308 LINE MINIMIZER REDUCING GRADIENT FROM 893.027 TO 0.893027 PRESSURE: 1017 0 0 0 0 0 0 0 0 0 GPRESSURE: 1017 0 0 0 0 0 0 0 0 0 ENERGY: 1017 132.2770 1329.7901 2930.4703 478.5740 -37.0367 -1406.6721 0.0000 25422.0784 0.0000 28849.4808 0.0000 28849.4808 28849.4808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00570186 DU 0 31.0289 DUDX -893.027 -893.027 11749.9 PRESSURE: 1018 0 0 0 0 0 0 0 0 0 GPRESSURE: 1018 0 0 0 0 0 0 0 0 0 ENERGY: 1018 123.1153 1325.1467 2914.5636 475.9838 -37.0988 -1406.4700 0.0000 25423.0645 0.0000 28818.3051 0.0000 28818.3051 28818.3051 0.0000 LINE MINIMIZER BRACKET: DX 0.000570186 0.00513167 DU -0.146823 31.1758 DUDX -893.027 377.953 11749.9 PRESSURE: 1019 0 0 0 0 0 0 0 0 0 GPRESSURE: 1019 0 0 0 0 0 0 0 0 0 ENERGY: 1019 123.0526 1325.1669 2914.5460 475.9513 -37.1008 -1406.4411 0.0000 25423.0981 0.0000 28818.2730 0.0000 28818.2730 28818.2730 0.0000 LINE MINIMIZER BRACKET: DX 0.000400619 0.000169567 DU -0.178885 0.0320623 DUDX -893.027 0.0215538 377.953 LINE MINIMIZER REDUCING GRADIENT FROM 875.104 TO 0.875104 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 132.2516 1330.6253 2931.7710 475.4648 -37.0331 -1405.7695 0.0000 25422.0689 0.0000 28849.3790 0.0000 28849.3790 28849.3790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00573342 DU 0 31.106 DUDX -875.104 -875.104 11731.9 PRESSURE: 1021 0 0 0 0 0 0 0 0 0 GPRESSURE: 1021 0 0 0 0 0 0 0 0 0 ENERGY: 1021 123.2212 1325.2119 2914.5196 475.7259 -37.0942 -1406.4438 0.0000 25422.9917 0.0000 28818.1322 0.0000 28818.1322 28818.1322 0.0000 LINE MINIMIZER BRACKET: DX 0.000573342 0.00516008 DU -0.140812 31.2468 DUDX -875.104 383.842 11731.9 PRESSURE: 1022 0 0 0 0 0 0 0 0 0 GPRESSURE: 1022 0 0 0 0 0 0 0 0 0 ENERGY: 1022 123.1521 1325.1863 2914.4866 475.7905 -37.0963 -1406.4446 0.0000 25423.0241 0.0000 28818.0987 0.0000 28818.0987 28818.0987 0.0000 LINE MINIMIZER BRACKET: DX 0.000398526 0.000174816 DU -0.174355 0.0335436 DUDX -875.104 -0.0676229 383.842 LINE MINIMIZER REDUCING GRADIENT FROM 849.517 TO 0.849517 PRESSURE: 1023 0 0 0 0 0 0 0 0 0 GPRESSURE: 1023 0 0 0 0 0 0 0 0 0 ENERGY: 1023 131.8399 1330.0583 2928.8903 475.6813 -37.0280 -1406.6669 0.0000 25421.9317 0.0000 28844.7066 0.0000 28844.7066 28844.7066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00585591 DU 0 26.608 DUDX -849.517 -849.517 9924.43 PRESSURE: 1024 0 0 0 0 0 0 0 0 0 GPRESSURE: 1024 0 0 0 0 0 0 0 0 0 ENERGY: 1024 123.3024 1325.2127 2914.4775 475.6364 -37.0896 -1406.5327 0.0000 25422.9111 0.0000 28817.9177 0.0000 28817.9177 28817.9177 0.0000 LINE MINIMIZER BRACKET: DX 0.000585591 0.00527032 DU -0.180923 26.7889 DUDX -849.517 231.457 9924.43 PRESSURE: 1025 0 0 0 0 0 0 0 0 0 GPRESSURE: 1025 0 0 0 0 0 0 0 0 0 ENERGY: 1025 123.2567 1325.1984 2914.4522 475.6667 -37.0910 -1406.5150 0.0000 25422.9352 0.0000 28817.9032 0.0000 28817.9032 28817.9032 0.0000 LINE MINIMIZER BRACKET: DX 0.000460188 0.000125403 DU -0.195472 0.0145491 DUDX -849.517 0.0266868 231.457 LINE MINIMIZER REDUCING GRADIENT FROM 994.998 TO 0.994998 PRESSURE: 1026 0 0 0 0 0 0 0 0 0 GPRESSURE: 1026 0 0 0 0 0 0 0 0 0 ENERGY: 1026 131.3466 1329.8583 2928.5535 475.2977 -37.0458 -1407.8144 0.0000 25421.7101 0.0000 28841.9059 0.0000 28841.9059 28841.9059 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00498708 DU 0 24.0027 DUDX -994.998 -994.998 10615.1 PRESSURE: 1027 0 0 0 0 0 0 0 0 0 GPRESSURE: 1027 0 0 0 0 0 0 0 0 0 ENERGY: 1027 123.4401 1325.2429 2914.5162 475.4819 -37.0867 -1406.7063 0.0000 25422.8089 0.0000 28817.6970 0.0000 28817.6970 28817.6970 0.0000 LINE MINIMIZER BRACKET: DX 0.000498708 0.00448837 DU -0.20617 24.2089 DUDX -994.998 168.02 10615.1 PRESSURE: 1028 0 0 0 0 0 0 0 0 0 GPRESSURE: 1028 0 0 0 0 0 0 0 0 0 ENERGY: 1028 123.4050 1325.2307 2914.4884 475.5065 -37.0873 -1406.6795 0.0000 25422.8271 0.0000 28817.6909 0.0000 28817.6909 28817.6909 0.0000 LINE MINIMIZER BRACKET: DX 0.000426651 7.20576e-05 DU -0.212263 0.00609297 DUDX -994.998 0.0174 168.02 LINE MINIMIZER REDUCING GRADIENT FROM 1044.83 TO 1.04483 PRESSURE: 1029 0 0 0 0 0 0 0 0 0 GPRESSURE: 1029 0 0 0 0 0 0 0 0 0 ENERGY: 1029 131.3119 1328.2416 2926.0935 477.8570 -37.0616 -1408.4856 0.0000 25421.3325 0.0000 28839.2894 0.0000 28839.2894 28839.2894 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00469 DU 0 21.5985 DUDX -1044.83 -1044.83 10259.6 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 123.5956 1325.1294 2914.4551 475.6113 -37.0849 -1406.9145 0.0000 25422.6738 0.0000 28817.4658 0.0000 28817.4658 28817.4658 0.0000 LINE MINIMIZER BRACKET: DX 0.000469 0.004221 DU -0.225126 21.8236 DUDX -1044.83 84.7746 10259.6 PRESSURE: 1031 0 0 0 0 0 0 0 0 0 GPRESSURE: 1031 0 0 0 0 0 0 0 0 0 ENERGY: 1031 123.5705 1325.1355 2914.4465 475.5995 -37.0851 -1406.8915 0.0000 25422.6891 0.0000 28817.4645 0.0000 28817.4645 28817.4645 0.0000 LINE MINIMIZER BRACKET: DX 0.0004221 4.69e-05 DU -0.226437 0.0013109 DUDX -1044.83 -28.1862 84.7746 PRESSURE: 1032 0 0 0 0 0 0 0 0 0 GPRESSURE: 1032 0 0 0 0 0 0 0 0 0 ENERGY: 1032 123.5767 1325.1339 2914.4484 475.6025 -37.0851 -1406.8973 0.0000 25422.6852 0.0000 28817.4643 0.0000 28817.4643 28817.4643 0.0000 LINE MINIMIZER BRACKET: DX 1.17741e-05 3.51259e-05 DU -0.000219249 0.00153015 DUDX -28.1862 0.172311 84.7746 LINE MINIMIZER REDUCING GRADIENT FROM 1056.02 TO 1.05602 PRESSURE: 1033 0 0 0 0 0 0 0 0 0 GPRESSURE: 1033 0 0 0 0 0 0 0 0 0 ENERGY: 1033 129.5657 1328.7415 2925.4589 475.9467 -37.0643 -1408.9303 0.0000 25421.1413 0.0000 28834.8595 0.0000 28834.8595 28834.8595 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00447888 DU 0 17.3953 DUDX -1056.02 -1056.02 8848.01 PRESSURE: 1034 0 0 0 0 0 0 0 0 0 GPRESSURE: 1034 0 0 0 0 0 0 0 0 0 ENERGY: 1034 123.6861 1325.1578 2914.5693 475.5291 -37.0830 -1407.1651 0.0000 25422.5164 0.0000 28817.2106 0.0000 28817.2106 28817.2106 0.0000 LINE MINIMIZER BRACKET: DX 0.000478738 0.00400014 DU -0.253688 17.649 DUDX -1056.02 -3.9259 8848.01 PRESSURE: 1035 0 0 0 0 0 0 0 0 0 GPRESSURE: 1035 0 0 0 0 0 0 0 0 0 ENERGY: 1035 123.8739 1325.2442 2914.8639 475.4880 -37.0813 -1407.3796 0.0000 25422.3760 0.0000 28817.3850 0.0000 28817.3850 28817.3850 0.0000 LINE MINIMIZER BRACKET: DX 0.000478738 0.000400014 DU -0.253688 0.174419 DUDX -1056.02 -3.9259 876.183 PRESSURE: 1036 0 0 0 0 0 0 0 0 0 GPRESSURE: 1036 0 0 0 0 0 0 0 0 0 ENERGY: 1036 123.7009 1325.1637 2914.5909 475.5241 -37.0829 -1407.1869 0.0000 25422.5024 0.0000 28817.2122 0.0000 28817.2122 28817.2122 0.0000 LINE MINIMIZER BRACKET: DX 0.000478738 4.00014e-05 DU -0.253688 0.00161921 DUDX -1056.02 -3.9259 84.0423 PRESSURE: 1037 0 0 0 0 0 0 0 0 0 GPRESSURE: 1037 0 0 0 0 0 0 0 0 0 ENERGY: 1037 123.6875 1325.1584 2914.5714 475.5285 -37.0830 -1407.1673 0.0000 25422.5150 0.0000 28817.2106 0.0000 28817.2106 28817.2106 0.0000 LINE MINIMIZER BRACKET: DX 4.00014e-06 3.60013e-05 DU -2.59764e-05 0.00164519 DUDX -3.9259 4.87055 84.0423 PRESSURE: 1038 0 0 0 0 0 0 0 0 0 GPRESSURE: 1038 0 0 0 0 0 0 0 0 0 ENERGY: 1038 123.6872 1325.1583 2914.5710 475.5287 -37.0830 -1407.1668 0.0000 25422.5153 0.0000 28817.2105 0.0000 28817.2105 28817.2105 0.0000 LINE MINIMIZER BRACKET: DX 3.14296e-06 8.57189e-07 DU -3.66726e-05 1.06962e-05 DUDX -3.9259 2.98549 4.87055 PRESSURE: 1039 0 0 0 0 0 0 0 0 0 GPRESSURE: 1039 0 0 0 0 0 0 0 0 0 ENERGY: 1039 123.6871 1325.1582 2914.5708 475.5287 -37.0830 -1407.1666 0.0000 25422.5154 0.0000 28817.2106 0.0000 28817.2106 28817.2106 0.0000 LINE MINIMIZER BRACKET: DX 3.20168e-07 8.57189e-07 DU -4.06668e-05 1.06962e-05 DUDX 2.28148 2.98549 4.87055 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 123.6872 1325.1583 2914.5710 475.5287 -37.0830 -1407.1668 0.0000 25422.5153 0.0000 28817.2105 0.0000 28817.2105 28817.2105 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1229.41 TO 1.22941 PRESSURE: 1041 0 0 0 0 0 0 0 0 0 GPRESSURE: 1041 0 0 0 0 0 0 0 0 0 ENERGY: 1041 128.9641 1328.5610 2923.3931 477.7905 -37.0503 -1409.2319 0.0000 25420.9515 0.0000 28833.3780 0.0000 28833.3780 28833.3780 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371935 DU 0 16.1675 DUDX -1229.41 -1229.41 9942.32 PRESSURE: 1042 0 0 0 0 0 0 0 0 0 GPRESSURE: 1042 0 0 0 0 0 0 0 0 0 ENERGY: 1042 123.7521 1325.1779 2914.5367 475.6721 -37.0796 -1407.4404 0.0000 25422.3391 0.0000 28816.9580 0.0000 28816.9580 28816.9580 0.0000 LINE MINIMIZER BRACKET: DX 0.000410007 0.00330934 DU -0.25259 16.4201 DUDX -1229.41 -2.88982 9942.32 PRESSURE: 1043 0 0 0 0 0 0 0 0 0 GPRESSURE: 1043 0 0 0 0 0 0 0 0 0 ENERGY: 1043 123.8973 1325.2580 2914.6910 475.8070 -37.0768 -1407.6531 0.0000 25422.1975 0.0000 28817.1208 0.0000 28817.1208 28817.1208 0.0000 LINE MINIMIZER BRACKET: DX 0.000410007 0.000330934 DU -0.25259 0.16283 DUDX -1229.41 -2.88982 987.76 PRESSURE: 1044 0 0 0 0 0 0 0 0 0 GPRESSURE: 1044 0 0 0 0 0 0 0 0 0 ENERGY: 1044 123.7629 1325.1834 2914.5448 475.6848 -37.0793 -1407.4620 0.0000 25422.3249 0.0000 28816.9595 0.0000 28816.9595 28816.9595 0.0000 LINE MINIMIZER BRACKET: DX 0.000410007 3.30934e-05 DU -0.25259 0.00151149 DUDX -1229.41 -2.88982 96.1466 PRESSURE: 1045 0 0 0 0 0 0 0 0 0 GPRESSURE: 1045 0 0 0 0 0 0 0 0 0 ENERGY: 1045 123.7532 1325.1785 2914.5375 475.6733 -37.0796 -1407.4426 0.0000 25422.3376 0.0000 28816.9578 0.0000 28816.9578 28816.9578 0.0000 LINE MINIMIZER BRACKET: DX 3.30934e-06 2.97841e-05 DU -0.000146129 0.00165762 DUDX -2.88982 7.01354 96.1466 PRESSURE: 1046 0 0 0 0 0 0 0 0 0 GPRESSURE: 1046 0 0 0 0 0 0 0 0 0 ENERGY: 1046 123.7531 1325.1784 2914.5374 475.6732 -37.0796 -1407.4424 0.0000 25422.3377 0.0000 28816.9578 0.0000 28816.9578 28816.9578 0.0000 LINE MINIMIZER BRACKET: DX 3.30934e-07 2.97841e-05 DU -2.18074e-05 0.00165762 DUDX 6.02318 7.01354 96.1466 PRESSURE: 1047 0 0 0 0 0 0 0 0 0 GPRESSURE: 1047 0 0 0 0 0 0 0 0 0 ENERGY: 1047 123.7532 1325.1785 2914.5375 475.6733 -37.0796 -1407.4426 0.0000 25422.3376 0.0000 28816.9578 0.0000 28816.9578 28816.9578 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1145.31 TO 1.14531 PRESSURE: 1048 0 0 0 0 0 0 0 0 0 GPRESSURE: 1048 0 0 0 0 0 0 0 0 0 ENERGY: 1048 126.8877 1328.2648 2923.0356 478.7250 -37.0533 -1409.9985 0.0000 25420.8214 0.0000 28830.6829 0.0000 28830.6829 28830.6829 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00384548 DU 0 13.725 DUDX -1145.31 -1145.31 8281.22 PRESSURE: 1049 0 0 0 0 0 0 0 0 0 GPRESSURE: 1049 0 0 0 0 0 0 0 0 0 ENERGY: 1049 123.7088 1325.2430 2914.5267 475.9382 -37.0766 -1407.7988 0.0000 25422.1495 0.0000 28816.6907 0.0000 28816.6907 28816.6907 0.0000 LINE MINIMIZER BRACKET: DX 0.000467105 0.00337838 DU -0.267082 13.9921 DUDX -1145.31 1.07407 8281.22 LINE MINIMIZER REDUCING GRADIENT FROM 1422.8 TO 1.4228 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 126.4647 1328.7338 2921.2214 477.2294 -37.0529 -1410.2954 0.0000 25420.6468 0.0000 28826.9478 0.0000 28826.9478 28826.9478 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00302075 DU 0 10.2571 DUDX -1422.8 -1422.8 8210.3 PRESSURE: 1051 0 0 0 0 0 0 0 0 0 GPRESSURE: 1051 0 0 0 0 0 0 0 0 0 ENERGY: 1051 123.6563 1325.4001 2914.6516 476.0293 -37.0733 -1408.2131 0.0000 25421.9230 0.0000 28816.3738 0.0000 28816.3738 28816.3738 0.0000 LINE MINIMIZER BRACKET: DX 0.000445996 0.00257475 DU -0.316909 10.574 DUDX -1422.8 1.73425 8210.3 PRESSURE: 1052 0 0 0 0 0 0 0 0 0 GPRESSURE: 1052 0 0 0 0 0 0 0 0 0 ENERGY: 1052 123.6543 1325.3788 2914.6256 476.0186 -37.0736 -1408.1724 0.0000 25421.9456 0.0000 28816.3770 0.0000 28816.3770 28816.3770 0.0000 LINE MINIMIZER BRACKET: DX 4.45996e-05 0.00257475 DU -0.00319703 10.574 DUDX -140.649 1.73425 8210.3 PRESSURE: 1053 0 0 0 0 0 0 0 0 0 GPRESSURE: 1053 0 0 0 0 0 0 0 0 0 ENERGY: 1053 123.6560 1325.3979 2914.6488 476.0282 -37.0733 -1408.2091 0.0000 25421.9253 0.0000 28816.3739 0.0000 28816.3739 28816.3739 0.0000 LINE MINIMIZER BRACKET: DX 4.45996e-06 0.00257475 DU -8.04463e-05 10.574 DUDX -12.5034 1.73425 8210.3 PRESSURE: 1054 0 0 0 0 0 0 0 0 0 GPRESSURE: 1054 0 0 0 0 0 0 0 0 0 ENERGY: 1054 123.6562 1325.3999 2914.6513 476.0292 -37.0733 -1408.2127 0.0000 25421.9233 0.0000 28816.3739 0.0000 28816.3739 28816.3739 0.0000 LINE MINIMIZER BRACKET: DX 4.45996e-07 0.00257475 DU -6.29631e-05 10.574 DUDX 0.310447 1.73425 8210.3 PRESSURE: 1055 0 0 0 0 0 0 0 0 0 GPRESSURE: 1055 0 0 0 0 0 0 0 0 0 ENERGY: 1055 123.6563 1325.4001 2914.6516 476.0293 -37.0733 -1408.2131 0.0000 25421.9230 0.0000 28816.3738 0.0000 28816.3738 28816.3738 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1320.36 TO 1.32036 PRESSURE: 1056 0 0 0 0 0 0 0 0 0 GPRESSURE: 1056 0 0 0 0 0 0 0 0 0 ENERGY: 1056 126.7481 1327.3077 2923.0477 478.4714 -37.0623 -1410.5701 0.0000 25420.4855 0.0000 28828.4280 0.0000 28828.4280 28828.4280 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00314961 DU 0 12.0541 DUDX -1320.36 -1320.36 8985.41 PRESSURE: 1057 0 0 0 0 0 0 0 0 0 GPRESSURE: 1057 0 0 0 0 0 0 0 0 0 ENERGY: 1057 123.6544 1325.3221 2914.7822 476.2344 -37.0721 -1408.5488 0.0000 25421.7346 0.0000 28816.1068 0.0000 28816.1068 28816.1068 0.0000 LINE MINIMIZER BRACKET: DX 0.000403942 0.00274567 DU -0.267029 12.3212 DUDX -1320.36 -1.53128 8985.41 PRESSURE: 1058 0 0 0 0 0 0 0 0 0 GPRESSURE: 1058 0 0 0 0 0 0 0 0 0 ENERGY: 1058 123.7198 1325.3232 2915.0299 476.3920 -37.0712 -1408.7715 0.0000 25421.6073 0.0000 28816.2296 0.0000 28816.2296 28816.2296 0.0000 LINE MINIMIZER BRACKET: DX 0.000403942 0.000274567 DU -0.267029 0.122791 DUDX -1320.36 -1.53128 895.144 PRESSURE: 1059 0 0 0 0 0 0 0 0 0 GPRESSURE: 1059 0 0 0 0 0 0 0 0 0 ENERGY: 1059 123.6585 1325.3202 2914.8012 476.2495 -37.0720 -1408.5713 0.0000 25421.7219 0.0000 28816.1080 0.0000 28816.1080 28816.1080 0.0000 LINE MINIMIZER BRACKET: DX 0.000403942 2.74567e-05 DU -0.267029 0.00122854 DUDX -1320.36 -1.53128 88.1259 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 123.6548 1325.3219 2914.7840 476.2360 -37.0721 -1408.5511 0.0000 25421.7334 0.0000 28816.1069 0.0000 28816.1069 28816.1069 0.0000 LINE MINIMIZER BRACKET: DX 0.000403942 2.74567e-06 DU -0.267029 8.47394e-05 DUDX -1320.36 -1.53128 7.43435 PRESSURE: 1061 0 0 0 0 0 0 0 0 0 GPRESSURE: 1061 0 0 0 0 0 0 0 0 0 ENERGY: 1061 123.6544 1325.3221 2914.7824 476.2346 -37.0721 -1408.5491 0.0000 25421.7344 0.0000 28816.1067 0.0000 28816.1067 28816.1067 0.0000 LINE MINIMIZER BRACKET: DX 2.74567e-07 2.4711e-06 DU -5.99489e-05 0.000144688 DUDX -1.53128 -0.634735 7.43435 LINE MINIMIZER REDUCING GRADIENT FROM 1150.19 TO 1.15019 PRESSURE: 1062 0 0 0 0 0 0 0 0 0 GPRESSURE: 1062 0 0 0 0 0 0 0 0 0 ENERGY: 1062 128.2579 1327.9269 2922.3514 478.3603 -37.0686 -1410.7855 0.0000 25420.2794 0.0000 28829.3218 0.0000 28829.3218 28829.3218 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034951 DU 0 13.2151 DUDX -1150.19 -1150.19 8734.68 PRESSURE: 1063 0 0 0 0 0 0 0 0 0 GPRESSURE: 1063 0 0 0 0 0 0 0 0 0 ENERGY: 1063 123.6757 1325.3634 2914.7843 476.3935 -37.0718 -1408.8348 0.0000 25421.5614 0.0000 28815.8717 0.0000 28815.8717 28815.8717 0.0000 LINE MINIMIZER BRACKET: DX 0.00040761 0.00308749 DU -0.235077 13.4501 DUDX -1150.19 -3.86293 8734.68 PRESSURE: 1064 0 0 0 0 0 0 0 0 0 GPRESSURE: 1064 0 0 0 0 0 0 0 0 0 ENERGY: 1064 123.7815 1325.4408 2914.9404 476.5296 -37.0716 -1409.0469 0.0000 25421.4308 0.0000 28816.0046 0.0000 28816.0046 28816.0046 0.0000 LINE MINIMIZER BRACKET: DX 0.00040761 0.000308749 DU -0.235077 0.132979 DUDX -1150.19 -3.86293 865.403 PRESSURE: 1065 0 0 0 0 0 0 0 0 0 GPRESSURE: 1065 0 0 0 0 0 0 0 0 0 ENERGY: 1065 123.6828 1325.3693 2914.7939 476.4065 -37.0718 -1408.8562 0.0000 25421.5483 0.0000 28815.8729 0.0000 28815.8729 28815.8729 0.0000 LINE MINIMIZER BRACKET: DX 0.00040761 3.08749e-05 DU -0.235077 0.00122593 DUDX -1150.19 -3.86293 83.0249 PRESSURE: 1066 0 0 0 0 0 0 0 0 0 GPRESSURE: 1066 0 0 0 0 0 0 0 0 0 ENERGY: 1066 123.6763 1325.3640 2914.7852 476.3948 -37.0718 -1408.8369 0.0000 25421.5601 0.0000 28815.8717 0.0000 28815.8717 28815.8717 0.0000 LINE MINIMIZER BRACKET: DX 0.00040761 3.08749e-06 DU -0.235077 3.1497e-05 DUDX -1150.19 -3.86293 4.82555 PRESSURE: 1067 0 0 0 0 0 0 0 0 0 GPRESSURE: 1067 0 0 0 0 0 0 0 0 0 ENERGY: 1067 123.6758 1325.3635 2914.7844 476.3937 -37.0718 -1408.8351 0.0000 25421.5612 0.0000 28815.8717 0.0000 28815.8717 28815.8717 0.0000 LINE MINIMIZER BRACKET: DX 4.24004e-07 2.66349e-06 DU -4.19122e-06 3.56883e-05 DUDX -3.86293 -2.66974 4.82555 PRESSURE: 1068 0 0 0 0 0 0 0 0 0 GPRESSURE: 1068 0 0 0 0 0 0 0 0 0 ENERGY: 1068 123.6758 1325.3635 2914.7845 476.3938 -37.0718 -1408.8353 0.0000 25421.5611 0.0000 28815.8717 0.0000 28815.8717 28815.8717 0.0000 LINE MINIMIZER BRACKET: DX 4.24004e-07 2.66349e-07 DU -4.19122e-06 3.31596e-06 DUDX -3.86293 -2.66974 -1.9203 PRESSURE: 1069 0 0 0 0 0 0 0 0 0 GPRESSURE: 1069 0 0 0 0 0 0 0 0 0 ENERGY: 1069 123.6758 1325.3635 2914.7844 476.3937 -37.0718 -1408.8351 0.0000 25421.5612 0.0000 28815.8717 0.0000 28815.8717 28815.8717 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1112.63 TO 1.11263 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 128.2825 1327.5076 2920.4844 478.6660 -37.0621 -1411.0209 0.0000 25420.0409 0.0000 28826.8984 0.0000 28826.8984 28826.8984 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00350729 DU 0 11.0267 DUDX -1112.63 -1112.63 7415.89 PRESSURE: 1071 0 0 0 0 0 0 0 0 0 GPRESSURE: 1071 0 0 0 0 0 0 0 0 0 ENERGY: 1071 123.8030 1325.4097 2914.6606 476.5970 -37.0707 -1409.1425 0.0000 25421.3588 0.0000 28815.6160 0.0000 28815.6160 28815.6160 0.0000 LINE MINIMIZER BRACKET: DX 0.000458386 0.0030489 DU -0.25565 11.2824 DUDX -1112.63 -2.7241 7415.89 PRESSURE: 1072 0 0 0 0 0 0 0 0 0 GPRESSURE: 1072 0 0 0 0 0 0 0 0 0 ENERGY: 1072 123.9659 1325.4795 2914.7230 476.7479 -37.0699 -1409.3434 0.0000 25421.2247 0.0000 28815.7277 0.0000 28815.7277 28815.7277 0.0000 LINE MINIMIZER BRACKET: DX 0.000458386 0.00030489 DU -0.25565 0.111729 DUDX -1112.63 -2.7241 736.125 PRESSURE: 1073 0 0 0 0 0 0 0 0 0 GPRESSURE: 1073 0 0 0 0 0 0 0 0 0 ENERGY: 1073 123.8165 1325.4153 2914.6616 476.6116 -37.0706 -1409.1627 0.0000 25421.3453 0.0000 28815.6170 0.0000 28815.6170 28815.6170 0.0000 LINE MINIMIZER BRACKET: DX 0.000458386 3.0489e-05 DU -0.25565 0.000974888 DUDX -1112.63 -2.7241 71.1378 PRESSURE: 1074 0 0 0 0 0 0 0 0 0 GPRESSURE: 1074 0 0 0 0 0 0 0 0 0 ENERGY: 1074 123.8043 1325.4103 2914.6606 476.5985 -37.0707 -1409.1445 0.0000 25421.3574 0.0000 28815.6160 0.0000 28815.6160 28815.6160 0.0000 LINE MINIMIZER BRACKET: DX 3.0489e-06 2.74401e-05 DU -2.15107e-05 0.000996399 DUDX -2.7241 4.66189 71.1378 PRESSURE: 1075 0 0 0 0 0 0 0 0 0 GPRESSURE: 1075 0 0 0 0 0 0 0 0 0 ENERGY: 1075 123.8041 1325.4102 2914.6606 476.5982 -37.0707 -1409.1441 0.0000 25421.3577 0.0000 28815.6160 0.0000 28815.6160 28815.6160 0.0000 LINE MINIMIZER BRACKET: DX 6.06533e-07 2.74401e-05 DU -2.64277e-05 0.000996399 DUDX 3.19249 4.66189 71.1378 PRESSURE: 1076 0 0 0 0 0 0 0 0 0 GPRESSURE: 1076 0 0 0 0 0 0 0 0 0 ENERGY: 1076 123.8043 1325.4103 2914.6606 476.5985 -37.0707 -1409.1445 0.0000 25421.3574 0.0000 28815.6160 0.0000 28815.6160 28815.6160 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1279.95 TO 1.27995 PRESSURE: 1077 0 0 0 0 0 0 0 0 0 GPRESSURE: 1077 0 0 0 0 0 0 0 0 0 ENERGY: 1077 125.8921 1324.8531 2918.4586 478.5792 -37.0569 -1410.8173 0.0000 25419.7758 0.0000 28819.6847 0.0000 28819.6847 28819.6847 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00295911 DU 0 4.06868 DUDX -1279.95 -1279.95 4038.51 PRESSURE: 1078 0 0 0 0 0 0 0 0 0 GPRESSURE: 1078 0 0 0 0 0 0 0 0 0 ENERGY: 1078 123.9935 1325.0347 2914.8048 476.9946 -37.0676 -1409.5715 0.0000 25420.9703 0.0000 28815.1587 0.0000 28815.1587 28815.1587 0.0000 LINE MINIMIZER BRACKET: DX 0.000713303 0.00224581 DU -0.457245 4.52593 DUDX -1279.95 -1.89553 4038.51 PRESSURE: 1079 0 0 0 0 0 0 0 0 0 GPRESSURE: 1079 0 0 0 0 0 0 0 0 0 ENERGY: 1079 124.0941 1324.9481 2914.9516 477.1300 -37.0666 -1409.7029 0.0000 25420.8492 0.0000 28815.2036 0.0000 28815.2036 28815.2036 0.0000 LINE MINIMIZER BRACKET: DX 0.000713303 0.000224581 DU -0.457245 0.0448322 DUDX -1279.95 -1.89553 400.743 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 124.0027 1325.0253 2914.8173 477.0079 -37.0675 -1409.5848 0.0000 25420.9582 0.0000 28815.1592 0.0000 28815.1592 28815.1592 0.0000 LINE MINIMIZER BRACKET: DX 0.000713303 2.24581e-05 DU -0.457245 0.000416763 DUDX -1279.95 -1.89553 38.3608 PRESSURE: 1081 0 0 0 0 0 0 0 0 0 GPRESSURE: 1081 0 0 0 0 0 0 0 0 0 ENERGY: 1081 123.9944 1325.0337 2914.8061 476.9959 -37.0676 -1409.5729 0.0000 25420.9691 0.0000 28815.1588 0.0000 28815.1588 28815.1588 0.0000 LINE MINIMIZER BRACKET: DX 0.000713303 2.24581e-06 DU -0.457245 4.96396e-05 DUDX -1279.95 -1.89553 2.13003 PRESSURE: 1082 0 0 0 0 0 0 0 0 0 GPRESSURE: 1082 0 0 0 0 0 0 0 0 0 ENERGY: 1082 123.9936 1325.0346 2914.8050 476.9947 -37.0676 -1409.5717 0.0000 25420.9702 0.0000 28815.1587 0.0000 28815.1587 28815.1587 0.0000 LINE MINIMIZER BRACKET: DX 0.000713303 2.24581e-07 DU -0.457245 1.25577e-05 DUDX -1279.95 -1.89553 -1.4929 PRESSURE: 1083 0 0 0 0 0 0 0 0 0 GPRESSURE: 1083 0 0 0 0 0 0 0 0 0 ENERGY: 1083 123.9935 1325.0347 2914.8048 476.9946 -37.0676 -1409.5715 0.0000 25420.9703 0.0000 28815.1587 0.0000 28815.1587 28815.1587 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3243.98 TO 3.24398 PRESSURE: 1084 0 0 0 0 0 0 0 0 0 GPRESSURE: 1084 0 0 0 0 0 0 0 0 0 ENERGY: 1084 125.3250 1324.1825 2923.9839 479.8038 -37.0594 -1410.6196 0.0000 25419.3628 0.0000 28824.9789 0.0000 28824.9789 28824.9789 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00194424 DU 0 9.82018 DUDX -3243.98 -3243.98 13348 PRESSURE: 1085 0 0 0 0 0 0 0 0 0 GPRESSURE: 1085 0 0 0 0 0 0 0 0 0 ENERGY: 1085 123.9494 1324.6467 2914.7734 477.3874 -37.0662 -1409.7992 0.0000 25420.6509 0.0000 28814.5422 0.0000 28814.5422 28814.5422 0.0000 LINE MINIMIZER BRACKET: DX 0.00038018 0.00156406 DU -0.616501 10.4367 DUDX -3243.98 0.215061 13348 LINE MINIMIZER REDUCING GRADIENT FROM 2540.88 TO 2.54088 PRESSURE: 1086 0 0 0 0 0 0 0 0 0 GPRESSURE: 1086 0 0 0 0 0 0 0 0 0 ENERGY: 1086 126.1440 1325.3991 2923.0052 478.7106 -37.0531 -1410.4574 0.0000 25418.9137 0.0000 28824.6620 0.0000 28824.6620 28824.6620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00243441 DU 0 10.1198 DUDX -2540.88 -2540.88 10857.1 PRESSURE: 1087 0 0 0 0 0 0 0 0 0 GPRESSURE: 1087 0 0 0 0 0 0 0 0 0 ENERGY: 1087 123.8602 1324.5451 2914.7347 477.5082 -37.0639 -1409.9450 0.0000 25420.3162 0.0000 28813.9556 0.0000 28813.9556 28813.9556 0.0000 LINE MINIMIZER BRACKET: DX 0.000461755 0.00197265 DU -0.58668 10.7065 DUDX -2540.88 -0.0730418 10857.1 LINE MINIMIZER REDUCING GRADIENT FROM 3054.65 TO 3.05465 PRESSURE: 1088 0 0 0 0 0 0 0 0 0 GPRESSURE: 1088 0 0 0 0 0 0 0 0 0 ENERGY: 1088 125.7108 1326.5668 2920.5740 477.9207 -37.0379 -1410.5852 0.0000 25418.4376 0.0000 28821.5868 0.0000 28821.5868 28821.5868 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00199401 DU 0 7.63129 DUDX -3054.65 -3054.65 10710.9 PRESSURE: 1089 0 0 0 0 0 0 0 0 0 GPRESSURE: 1089 0 0 0 0 0 0 0 0 0 ENERGY: 1089 123.8578 1324.7667 2914.4569 477.4710 -37.0584 -1410.1080 0.0000 25419.8936 0.0000 28813.2797 0.0000 28813.2797 28813.2797 0.0000 LINE MINIMIZER BRACKET: DX 0.000442547 0.00155146 DU -0.675844 8.30714 DUDX -3054.65 0.0891149 10710.9 LINE MINIMIZER REDUCING GRADIENT FROM 3263.4 TO 3.2634 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 125.5703 1325.7070 2920.3098 476.2354 -37.0411 -1410.1446 0.0000 25417.8986 0.0000 28818.5354 0.0000 28818.5354 28818.5354 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00183919 DU 0 5.25573 DUDX -3263.4 -3263.4 9000.33 PRESSURE: 1091 0 0 0 0 0 0 0 0 0 GPRESSURE: 1091 0 0 0 0 0 0 0 0 0 ENERGY: 1091 123.9227 1324.7839 2914.5908 477.0191 -37.0540 -1410.1399 0.0000 25419.3555 0.0000 28812.4780 0.0000 28812.4780 28812.4780 0.0000 LINE MINIMIZER BRACKET: DX 0.000490277 0.00134891 DU -0.80175 6.05748 DUDX -3263.4 -6.18982 9000.33 PRESSURE: 1092 0 0 0 0 0 0 0 0 0 GPRESSURE: 1092 0 0 0 0 0 0 0 0 0 ENERGY: 1092 123.9901 1324.8182 2914.8094 476.9104 -37.0528 -1410.1459 0.0000 25419.2082 0.0000 28812.5376 0.0000 28812.5376 28812.5376 0.0000 LINE MINIMIZER BRACKET: DX 0.000490277 0.000134891 DU -0.80175 0.0596688 DUDX -3263.4 -6.18982 891.225 PRESSURE: 1093 0 0 0 0 0 0 0 0 0 GPRESSURE: 1093 0 0 0 0 0 0 0 0 0 ENERGY: 1093 123.9284 1324.7867 2914.6091 477.0079 -37.0539 -1410.1406 0.0000 25419.3408 0.0000 28812.4785 0.0000 28812.4785 28812.4785 0.0000 LINE MINIMIZER BRACKET: DX 0.000490277 1.34891e-05 DU -0.80175 0.000506248 DUDX -3263.4 -6.18982 83.525 PRESSURE: 1094 0 0 0 0 0 0 0 0 0 GPRESSURE: 1094 0 0 0 0 0 0 0 0 0 ENERGY: 1094 123.9232 1324.7841 2914.5926 477.0180 -37.0540 -1410.1400 0.0000 25419.3541 0.0000 28812.4780 0.0000 28812.4780 28812.4780 0.0000 LINE MINIMIZER BRACKET: DX 0.000490277 1.34891e-06 DU -0.80175 1.4348e-05 DUDX -3263.4 -6.18982 2.78158 LINE MINIMIZER REDUCING GRADIENT FROM 4325.3 TO 4.3253 PRESSURE: 1095 0 0 0 0 0 0 0 0 0 GPRESSURE: 1095 0 0 0 0 0 0 0 0 0 ENERGY: 1095 125.4377 1324.8923 2918.6242 477.0917 -37.0301 -1410.4715 0.0000 25417.2719 0.0000 28815.8160 0.0000 28815.8160 28815.8160 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00137107 DU 0 3.33806 DUDX -4325.3 -4325.3 9198.9 PRESSURE: 1096 0 0 0 0 0 0 0 0 0 GPRESSURE: 1096 0 0 0 0 0 0 0 0 0 ENERGY: 1096 124.1060 1324.6168 2914.5107 476.9306 -37.0466 -1410.2693 0.0000 25418.6808 0.0000 28811.5290 0.0000 28811.5290 28811.5290 0.0000 LINE MINIMIZER BRACKET: DX 0.000438636 0.000932436 DU -0.948965 4.28702 DUDX -4325.3 -0.785926 9198.9 LINE MINIMIZER REDUCING GRADIENT FROM 5139.05 TO 5.13905 PRESSURE: 1097 0 0 0 0 0 0 0 0 0 GPRESSURE: 1097 0 0 0 0 0 0 0 0 0 ENERGY: 1097 124.9854 1326.0203 2916.8894 475.1379 -37.0256 -1410.0131 0.0000 25416.5331 0.0000 28812.5274 0.0000 28812.5274 28812.5274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0011442 DU 0 0.998412 DUDX -5139.05 -5139.05 6919.65 PRESSURE: 1098 0 0 0 0 0 0 0 0 0 GPRESSURE: 1098 0 0 0 0 0 0 0 0 0 ENERGY: 1098 124.1894 1325.0245 2914.4497 476.0715 -37.0379 -1410.1835 0.0000 25417.7550 0.0000 28810.2686 0.0000 28810.2686 28810.2686 0.0000 LINE MINIMIZER BRACKET: DX 0.000489058 0.000655137 DU -1.26041 2.25882 DUDX -5139.05 -10.4152 6919.65 PRESSURE: 1099 0 0 0 0 0 0 0 0 0 GPRESSURE: 1099 0 0 0 0 0 0 0 0 0 ENERGY: 1099 124.2335 1325.1008 2914.5635 475.9669 -37.0367 -1410.1694 0.0000 25417.6317 0.0000 28810.2904 0.0000 28810.2904 28810.2904 0.0000 LINE MINIMIZER BRACKET: DX 0.000489058 6.55137e-05 DU -1.26041 0.0217911 DUDX -5139.05 -10.4152 679.196 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 124.1934 1325.0319 2914.4598 476.0609 -37.0378 -1410.1821 0.0000 25417.7426 0.0000 28810.2686 0.0000 28810.2686 28810.2686 0.0000 LINE MINIMIZER BRACKET: DX 0.000489058 6.55137e-06 DU -1.26041 4.72759e-05 DUDX -5139.05 -10.4152 58.5159 PRESSURE: 1101 0 0 0 0 0 0 0 0 0 GPRESSURE: 1101 0 0 0 0 0 0 0 0 0 ENERGY: 1101 124.1906 1325.0266 2914.4526 476.0684 -37.0379 -1410.1831 0.0000 25417.7514 0.0000 28810.2686 0.0000 28810.2686 28810.2686 0.0000 LINE MINIMIZER BRACKET: DX 0.000489058 1.93501e-06 DU -1.26041 4.12462e-05 DUDX -5139.05 -10.4152 9.94339 PRESSURE: 1102 0 0 0 0 0 0 0 0 0 GPRESSURE: 1102 0 0 0 0 0 0 0 0 0 ENERGY: 1102 124.1896 1325.0248 2914.4502 476.0710 -37.0379 -1410.1834 0.0000 25417.7543 0.0000 28810.2685 0.0000 28810.2685 28810.2685 0.0000 LINE MINIMIZER BRACKET: DX 3.1757e-07 1.61744e-06 DU -6.60084e-05 0.000107255 DUDX -10.4152 -7.07414 9.94339 PRESSURE: 1103 0 0 0 0 0 0 0 0 0 GPRESSURE: 1103 0 0 0 0 0 0 0 0 0 ENERGY: 1103 124.1897 1325.0250 2914.4504 476.0707 -37.0379 -1410.1834 0.0000 25417.7540 0.0000 28810.2685 0.0000 28810.2685 28810.2685 0.0000 LINE MINIMIZER BRACKET: DX 3.1757e-07 1.61744e-07 DU -6.60084e-05 8.58669e-06 DUDX -10.4152 -7.07414 -5.37259 PRESSURE: 1104 0 0 0 0 0 0 0 0 0 GPRESSURE: 1104 0 0 0 0 0 0 0 0 0 ENERGY: 1104 124.1896 1325.0248 2914.4502 476.0710 -37.0379 -1410.1834 0.0000 25417.7543 0.0000 28810.2685 0.0000 28810.2685 28810.2685 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 6386.51 TO 6.38651 PRESSURE: 1105 0 0 0 0 0 0 0 0 0 GPRESSURE: 1105 0 0 0 0 0 0 0 0 0 ENERGY: 1105 124.9111 1324.7935 2917.0653 476.2819 -37.0090 -1410.0445 0.0000 25415.5191 0.0000 28811.5174 0.0000 28811.5174 28811.5174 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000914954 DU 0 1.24883 DUDX -6386.51 -6386.51 9113.02 PRESSURE: 1106 0 0 0 0 0 0 0 0 0 GPRESSURE: 1106 0 0 0 0 0 0 0 0 0 ENERGY: 1106 124.2173 1324.7531 2914.3819 476.0631 -37.0263 -1410.1495 0.0000 25416.8255 0.0000 28809.0650 0.0000 28809.0650 28809.0650 0.0000 LINE MINIMIZER BRACKET: DX 0.000376922 0.000538032 DU -1.20354 2.45237 DUDX -6386.51 1.46261 9113.02 LINE MINIMIZER REDUCING GRADIENT FROM 5574.64 TO 5.57464 PRESSURE: 1107 0 0 0 0 0 0 0 0 0 GPRESSURE: 1107 0 0 0 0 0 0 0 0 0 ENERGY: 1107 124.4213 1325.6119 2918.1900 474.7152 -37.0043 -1409.4942 0.0000 25414.5451 0.0000 28810.9850 0.0000 28810.9850 28810.9850 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00103825 DU 0 1.92003 DUDX -5574.64 -5574.64 9285.25 PRESSURE: 1108 0 0 0 0 0 0 0 0 0 GPRESSURE: 1108 0 0 0 0 0 0 0 0 0 ENERGY: 1108 124.0301 1324.9055 2914.5642 475.4613 -37.0183 -1409.9267 0.0000 25415.9615 0.0000 28807.9776 0.0000 28807.9776 28807.9776 0.0000 LINE MINIMIZER BRACKET: DX 0.000389812 0.000648439 DU -1.0874 3.00743 DUDX -5574.64 -3.42545 9285.25 LINE MINIMIZER REDUCING GRADIENT FROM 5630.76 TO 5.63076 PRESSURE: 1109 0 0 0 0 0 0 0 0 0 GPRESSURE: 1109 0 0 0 0 0 0 0 0 0 ENERGY: 1109 124.0401 1326.2985 2916.8995 474.6791 -36.9938 -1409.4864 0.0000 25413.5885 0.0000 28809.0255 0.0000 28809.0255 28809.0255 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00102208 DU 0 1.04788 DUDX -5630.76 -5630.76 7671.45 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 123.7451 1325.3089 2914.4945 475.0367 -37.0083 -1409.7646 0.0000 25414.9493 0.0000 28806.7616 0.0000 28806.7616 28806.7616 0.0000 LINE MINIMIZER BRACKET: DX 0.000432321 0.000589755 DU -1.21596 2.26384 DUDX -5630.76 3.35672 7671.45 LINE MINIMIZER REDUCING GRADIENT FROM 5335.41 TO 5.33541 PRESSURE: 1111 0 0 0 0 0 0 0 0 0 GPRESSURE: 1111 0 0 0 0 0 0 0 0 0 ENERGY: 1111 123.7953 1326.5727 2917.4716 474.3999 -36.9915 -1409.4337 0.0000 25412.5675 0.0000 28808.3818 0.0000 28808.3818 28808.3818 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00107311 DU 0 1.62018 DUDX -5335.41 -5335.41 8361.6 PRESSURE: 1112 0 0 0 0 0 0 0 0 0 GPRESSURE: 1112 0 0 0 0 0 0 0 0 0 ENERGY: 1112 123.5019 1325.6109 2914.4950 474.6863 -37.0020 -1409.6592 0.0000 25414.0128 0.0000 28805.6457 0.0000 28805.6457 28805.6457 0.0000 LINE MINIMIZER BRACKET: DX 0.000418209 0.000654898 DU -1.1159 2.73608 DUDX -5335.41 -1.45256 8361.6 LINE MINIMIZER REDUCING GRADIENT FROM 5102.64 TO 5.10264 PRESSURE: 1113 0 0 0 0 0 0 0 0 0 GPRESSURE: 1113 0 0 0 0 0 0 0 0 0 ENERGY: 1113 123.7938 1327.4780 2917.5069 474.4422 -36.9825 -1409.6213 0.0000 25411.6405 0.0000 28808.2575 0.0000 28808.2575 28808.2575 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00112189 DU 0 2.61178 DUDX -5102.64 -5102.64 9765.24 PRESSURE: 1114 0 0 0 0 0 0 0 0 0 GPRESSURE: 1114 0 0 0 0 0 0 0 0 0 ENERGY: 1114 123.2722 1326.0449 2914.3223 474.4978 -36.9956 -1409.6690 0.0000 25413.1903 0.0000 28804.6628 0.0000 28804.6628 28804.6628 0.0000 LINE MINIMIZER BRACKET: DX 0.000385202 0.000736689 DU -0.982945 3.59472 DUDX -5102.64 -1.42692 9765.24 LINE MINIMIZER REDUCING GRADIENT FROM 3687.78 TO 3.68778 PRESSURE: 1115 0 0 0 0 0 0 0 0 0 GPRESSURE: 1115 0 0 0 0 0 0 0 0 0 ENERGY: 1115 123.8099 1326.1602 2920.1660 476.1279 -36.9882 -1409.8800 0.0000 25410.9652 0.0000 28810.3610 0.0000 28810.3610 28810.3610 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00155565 DU 0 5.69816 DUDX -3687.78 -3687.78 11014.3 PRESSURE: 1116 0 0 0 0 0 0 0 0 0 GPRESSURE: 1116 0 0 0 0 0 0 0 0 0 ENERGY: 1116 123.0500 1325.8728 2914.3475 474.7842 -36.9940 -1409.7423 0.0000 25412.6251 0.0000 28803.9434 0.0000 28803.9434 28803.9434 0.0000 LINE MINIMIZER BRACKET: DX 0.000390231 0.00116542 DU -0.719414 6.41757 DUDX -3687.78 0.408197 11014.3 LINE MINIMIZER REDUCING GRADIENT FROM 3165.77 TO 3.16577 PRESSURE: 1117 0 0 0 0 0 0 0 0 0 GPRESSURE: 1117 0 0 0 0 0 0 0 0 0 ENERGY: 1117 124.0778 1325.1400 2922.1340 476.6553 -37.0008 -1409.6974 0.0000 25410.5183 0.0000 28811.8273 0.0000 28811.8273 28811.8273 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00182196 DU 0 7.88387 DUDX -3165.77 -3165.77 11811.6 PRESSURE: 1118 0 0 0 0 0 0 0 0 0 GPRESSURE: 1118 0 0 0 0 0 0 0 0 0 ENERGY: 1118 122.8495 1325.4917 2914.5087 475.0580 -36.9956 -1409.7510 0.0000 25412.1736 0.0000 28803.3348 0.0000 28803.3348 28803.3348 0.0000 LINE MINIMIZER BRACKET: DX 0.00038489 0.00143707 DU -0.608607 8.49248 DUDX -3165.77 2.9196 11811.6 LINE MINIMIZER REDUCING GRADIENT FROM 2700.07 TO 2.70007 PRESSURE: 1119 0 0 0 0 0 0 0 0 0 GPRESSURE: 1119 0 0 0 0 0 0 0 0 0 ENERGY: 1119 124.0416 1324.3125 2922.5767 478.1639 -36.9988 -1410.6161 0.0000 25410.2170 0.0000 28811.6967 0.0000 28811.6967 28811.6967 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215763 DU 0 8.36197 DUDX -2700.07 -2700.07 10443.8 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 122.7557 1325.0197 2914.5787 475.5630 -36.9965 -1409.9485 0.0000 25411.7653 0.0000 28802.7373 0.0000 28802.7373 28802.7373 0.0000 LINE MINIMIZER BRACKET: DX 0.000442984 0.00171465 DU -0.597428 8.9594 DUDX -2700.07 2.42138 10443.8 LINE MINIMIZER REDUCING GRADIENT FROM 3072.58 TO 3.07258 PRESSURE: 1121 0 0 0 0 0 0 0 0 0 GPRESSURE: 1121 0 0 0 0 0 0 0 0 0 ENERGY: 1121 124.2518 1322.3124 2919.3727 480.0504 -37.0000 -1410.9298 0.0000 25409.8725 0.0000 28807.9301 0.0000 28807.9301 28807.9301 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019205 DU 0 5.19279 DUDX -3072.58 -3072.58 8477.87 PRESSURE: 1122 0 0 0 0 0 0 0 0 0 GPRESSURE: 1122 0 0 0 0 0 0 0 0 0 ENERGY: 1122 122.7587 1324.0003 2914.5317 476.6381 -36.9977 -1410.2318 0.0000 25411.2538 0.0000 28801.9532 0.0000 28801.9532 28801.9532 0.0000 LINE MINIMIZER BRACKET: DX 0.000510771 0.00140973 DU -0.784189 5.97698 DUDX -3072.58 1.3263 8477.87 LINE MINIMIZER REDUCING GRADIENT FROM 3527.71 TO 3.52771 PRESSURE: 1123 0 0 0 0 0 0 0 0 0 GPRESSURE: 1123 0 0 0 0 0 0 0 0 0 ENERGY: 1123 124.7363 1321.3295 2921.7942 479.8196 -37.0096 -1410.9208 0.0000 25409.3804 0.0000 28809.1297 0.0000 28809.1297 28809.1297 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00169583 DU 0 7.17652 DUDX -3527.71 -3527.71 11998.2 PRESSURE: 1124 0 0 0 0 0 0 0 0 0 GPRESSURE: 1124 0 0 0 0 0 0 0 0 0 ENERGY: 1124 122.8694 1323.1320 2914.6398 477.2250 -37.0006 -1410.4130 0.0000 25410.8202 0.0000 28801.2729 0.0000 28801.2729 28801.2729 0.0000 LINE MINIMIZER BRACKET: DX 0.000385484 0.00131034 DU -0.680265 7.85679 DUDX -3527.71 -1.49814 11998.2 LINE MINIMIZER REDUCING GRADIENT FROM 2807.63 TO 2.80763 PRESSURE: 1125 0 0 0 0 0 0 0 0 0 GPRESSURE: 1125 0 0 0 0 0 0 0 0 0 ENERGY: 1125 125.5332 1320.4152 2924.5665 480.5827 -37.0094 -1411.5090 0.0000 25408.9252 0.0000 28811.5043 0.0000 28811.5043 28811.5043 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00217069 DU 0 10.2315 DUDX -2807.63 -2807.63 12242.6 PRESSURE: 1126 0 0 0 0 0 0 0 0 0 GPRESSURE: 1126 0 0 0 0 0 0 0 0 0 ENERGY: 1126 122.9391 1322.3509 2914.8833 477.7143 -37.0025 -1410.6408 0.0000 25410.4594 0.0000 28800.7036 0.0000 28800.7036 28800.7036 0.0000 LINE MINIMIZER BRACKET: DX 0.00040516 0.00176553 DU -0.569256 10.8007 DUDX -2807.63 -1.89761 12242.6 LINE MINIMIZER REDUCING GRADIENT FROM 2360.51 TO 2.36051 PRESSURE: 1127 0 0 0 0 0 0 0 0 0 GPRESSURE: 1127 0 0 0 0 0 0 0 0 0 ENERGY: 1127 126.0469 1319.5690 2923.9992 482.7919 -37.0015 -1411.5724 0.0000 25408.5383 0.0000 28812.3713 0.0000 28812.3713 28812.3713 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00263905 DU 0 11.6677 DUDX -2360.51 -2360.51 11207.3 PRESSURE: 1128 0 0 0 0 0 0 0 0 0 GPRESSURE: 1128 0 0 0 0 0 0 0 0 0 ENERGY: 1128 123.0440 1321.5946 2914.7845 478.4497 -37.0026 -1410.8269 0.0000 25410.1180 0.0000 28800.1614 0.0000 28800.1614 28800.1614 0.0000 LINE MINIMIZER BRACKET: DX 0.000459287 0.00217976 DU -0.542286 12.21 DUDX -2360.51 -1.06502 11207.3 LINE MINIMIZER REDUCING GRADIENT FROM 2560.39 TO 2.56039 PRESSURE: 1129 0 0 0 0 0 0 0 0 0 GPRESSURE: 1129 0 0 0 0 0 0 0 0 0 ENERGY: 1129 126.1027 1319.9230 2924.7358 482.2716 -36.9983 -1412.6399 0.0000 25408.0231 0.0000 28811.4179 0.0000 28811.4179 28811.4179 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00248241 DU 0 11.2566 DUDX -2560.39 -2560.39 11629.8 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 123.1507 1320.9838 2914.9021 478.9993 -37.0021 -1411.1782 0.0000 25409.7322 0.0000 28799.5879 0.0000 28799.5879 28799.5879 0.0000 LINE MINIMIZER BRACKET: DX 0.000447924 0.00203449 DU -0.573475 11.83 DUDX -2560.39 -0.157908 11629.8 LINE MINIMIZER REDUCING GRADIENT FROM 2756 TO 2.756 PRESSURE: 1131 0 0 0 0 0 0 0 0 0 GPRESSURE: 1131 0 0 0 0 0 0 0 0 0 ENERGY: 1131 125.9446 1318.7248 2924.9533 481.2374 -37.0093 -1411.3449 0.0000 25407.5272 0.0000 28810.0330 0.0000 28810.0330 28810.0330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235013 DU 0 10.4452 DUDX -2756 -2756 11656.3 PRESSURE: 1132 0 0 0 0 0 0 0 0 0 GPRESSURE: 1132 0 0 0 0 0 0 0 0 0 ENERGY: 1132 123.2942 1320.2488 2915.0840 479.2779 -37.0038 -1411.2356 0.0000 25409.3017 0.0000 28798.9673 0.0000 28798.9673 28798.9673 0.0000 LINE MINIMIZER BRACKET: DX 0.000449757 0.00190037 DU -0.620543 11.0657 DUDX -2756 -3.19301 11656.3 PRESSURE: 1133 0 0 0 0 0 0 0 0 0 GPRESSURE: 1133 0 0 0 0 0 0 0 0 0 ENERGY: 1133 123.4102 1319.9812 2915.4086 479.4170 -37.0044 -1411.2563 0.0000 25409.1211 0.0000 28799.0774 0.0000 28799.0774 28799.0774 0.0000 LINE MINIMIZER BRACKET: DX 0.000449757 0.000190037 DU -0.620543 0.110035 DUDX -2756 -3.19301 1160.71 PRESSURE: 1134 0 0 0 0 0 0 0 0 0 GPRESSURE: 1134 0 0 0 0 0 0 0 0 0 ENERGY: 1134 123.3043 1320.2209 2915.1099 479.2912 -37.0038 -1411.2378 0.0000 25409.2836 0.0000 28798.9684 0.0000 28798.9684 28798.9684 0.0000 LINE MINIMIZER BRACKET: DX 0.000449757 1.90037e-05 DU -0.620543 0.00104049 DUDX -2756 -3.19301 113.177 PRESSURE: 1135 0 0 0 0 0 0 0 0 0 GPRESSURE: 1135 0 0 0 0 0 0 0 0 0 ENERGY: 1135 123.2952 1320.2460 2915.0866 479.2792 -37.0038 -1411.2358 0.0000 25409.3000 0.0000 28798.9674 0.0000 28798.9674 28798.9674 0.0000 LINE MINIMIZER BRACKET: DX 0.000449757 1.90037e-06 DU -0.620543 3.02933e-05 DUDX -2756 -3.19301 8.4438 PRESSURE: 1136 0 0 0 0 0 0 0 0 0 GPRESSURE: 1136 0 0 0 0 0 0 0 0 0 ENERGY: 1136 123.2943 1320.2485 2915.0843 479.2780 -37.0038 -1411.2356 0.0000 25409.3016 0.0000 28798.9673 0.0000 28798.9673 28798.9673 0.0000 LINE MINIMIZER BRACKET: DX 1.90037e-07 1.71034e-06 DU -1.10041e-05 4.12974e-05 DUDX -3.19301 -2.02938 8.4438 LINE MINIMIZER REDUCING GRADIENT FROM 3068.91 TO 3.06891 PRESSURE: 1137 0 0 0 0 0 0 0 0 0 GPRESSURE: 1137 0 0 0 0 0 0 0 0 0 ENERGY: 1137 125.4217 1317.4500 2922.7650 483.7416 -37.0057 -1412.1764 0.0000 25406.9535 0.0000 28807.1496 0.0000 28807.1496 28807.1496 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214954 DU 0 8.18227 DUDX -3068.91 -3068.91 10680.8 PRESSURE: 1138 0 0 0 0 0 0 0 0 0 GPRESSURE: 1138 0 0 0 0 0 0 0 0 0 ENERGY: 1138 123.3373 1319.3010 2915.1724 480.1305 -37.0046 -1411.4730 0.0000 25408.7677 0.0000 28798.2314 0.0000 28798.2314 28798.2314 0.0000 LINE MINIMIZER BRACKET: DX 0.000479734 0.00166981 DU -0.735904 8.91817 DUDX -3068.91 0.524103 10680.8 LINE MINIMIZER REDUCING GRADIENT FROM 3386.26 TO 3.38626 PRESSURE: 1139 0 0 0 0 0 0 0 0 0 GPRESSURE: 1139 0 0 0 0 0 0 0 0 0 ENERGY: 1139 125.4206 1319.1005 2924.2114 480.3153 -37.0147 -1411.3925 0.0000 25406.3360 0.0000 28806.9766 0.0000 28806.9766 28806.9766 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197889 DU 0 8.74517 DUDX -3386.26 -3386.26 12234 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 123.3540 1318.9610 2915.4285 480.0203 -37.0071 -1411.4828 0.0000 25408.2300 0.0000 28797.5039 0.0000 28797.5039 28797.5039 0.0000 LINE MINIMIZER BRACKET: DX 0.000429253 0.00154964 DU -0.727474 9.47264 DUDX -3386.26 -2.594 12234 LINE MINIMIZER REDUCING GRADIENT FROM 3177.93 TO 3.17793 PRESSURE: 1141 0 0 0 0 0 0 0 0 0 GPRESSURE: 1141 0 0 0 0 0 0 0 0 0 ENERGY: 1141 124.9704 1319.7076 2923.5965 483.7368 -37.0075 -1412.7045 0.0000 25405.5946 0.0000 28807.8939 0.0000 28807.8939 28807.8939 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00215109 DU 0 10.39 DUDX -3177.93 -3177.93 12799.9 PRESSURE: 1142 0 0 0 0 0 0 0 0 0 GPRESSURE: 1142 0 0 0 0 0 0 0 0 0 ENERGY: 1142 123.2628 1318.8154 2915.2060 480.6069 -37.0076 -1411.7526 0.0000 25407.6972 0.0000 28796.8281 0.0000 28796.8281 28796.8281 0.0000 LINE MINIMIZER BRACKET: DX 0.000426823 0.00172427 DU -0.675806 11.0658 DUDX -3177.93 10.1047 12799.9 PRESSURE: 1143 0 0 0 0 0 0 0 0 0 GPRESSURE: 1143 0 0 0 0 0 0 0 0 0 ENERGY: 1143 123.2628 1318.8234 2915.1869 480.5449 -37.0075 -1411.7262 0.0000 25407.7502 0.0000 28796.8344 0.0000 28796.8344 28796.8344 0.0000 LINE MINIMIZER BRACKET: DX 4.26823e-05 0.00172427 DU -0.00628909 11.0658 DUDX -308.405 10.1047 12799.9 PRESSURE: 1144 0 0 0 0 0 0 0 0 0 GPRESSURE: 1144 0 0 0 0 0 0 0 0 0 ENERGY: 1144 123.2628 1318.8162 2915.2037 480.6006 -37.0076 -1411.7500 0.0000 25407.7025 0.0000 28796.8281 0.0000 28796.8281 28796.8281 0.0000 LINE MINIMIZER BRACKET: DX 4.26823e-06 0.00172427 DU -4.12485e-06 11.0658 DUDX -21.7434 10.1047 12799.9 LINE MINIMIZER REDUCING GRADIENT FROM 3288 TO 3.288 PRESSURE: 1145 0 0 0 0 0 0 0 0 0 GPRESSURE: 1145 0 0 0 0 0 0 0 0 0 ENERGY: 1145 125.3609 1323.2654 2923.4194 478.5116 -37.0282 -1411.4425 0.0000 25405.0595 0.0000 28807.1461 0.0000 28807.1461 28807.1461 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213724 DU 0 10.3179 DUDX -3288 -3288 12945.1 PRESSURE: 1146 0 0 0 0 0 0 0 0 0 GPRESSURE: 1146 0 0 0 0 0 0 0 0 0 ENERGY: 1146 123.2216 1319.3920 2915.0494 480.0267 -37.0121 -1411.7179 0.0000 25407.1564 0.0000 28796.1161 0.0000 28796.1161 28796.1161 0.0000 LINE MINIMIZER BRACKET: DX 0.000432944 0.0017043 DU -0.712091 11.03 DUDX -3288 -1.1929 12945.1 LINE MINIMIZER REDUCING GRADIENT FROM 3464.77 TO 3.46477 PRESSURE: 1147 0 0 0 0 0 0 0 0 0 GPRESSURE: 1147 0 0 0 0 0 0 0 0 0 ENERGY: 1147 125.8177 1322.2941 2925.9655 479.9307 -37.0161 -1413.0963 0.0000 25404.3142 0.0000 28808.2098 0.0000 28808.2098 28808.2098 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00206633 DU 0 12.0938 DUDX -3464.77 -3464.77 15082.9 PRESSURE: 1148 0 0 0 0 0 0 0 0 0 GPRESSURE: 1148 0 0 0 0 0 0 0 0 0 ENERGY: 1148 123.2487 1319.6286 2915.1330 479.8449 -37.0133 -1412.0045 0.0000 25406.6172 0.0000 28795.4548 0.0000 28795.4548 28795.4548 0.0000 LINE MINIMIZER BRACKET: DX 0.000384186 0.00168214 DU -0.661281 12.7551 DUDX -3464.77 21.2626 15082.9 PRESSURE: 1149 0 0 0 0 0 0 0 0 0 GPRESSURE: 1149 0 0 0 0 0 0 0 0 0 ENERGY: 1149 123.2366 1319.5987 2915.0843 479.8597 -37.0132 -1411.9765 0.0000 25406.6709 0.0000 28795.4606 0.0000 28795.4606 28795.4606 0.0000 LINE MINIMIZER BRACKET: DX 3.84186e-05 0.00168214 DU -0.00586225 12.7551 DUDX -326.838 21.2626 15082.9 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 123.2474 1319.6256 2915.1277 479.8464 -37.0133 -1412.0017 0.0000 25406.6226 0.0000 28795.4547 0.0000 28795.4547 28795.4547 0.0000 LINE MINIMIZER BRACKET: DX 3.45768e-05 3.84186e-06 DU -0.00590792 4.56718e-05 DUDX -326.838 -13.5417 21.2626 PRESSURE: 1151 0 0 0 0 0 0 0 0 0 GPRESSURE: 1151 0 0 0 0 0 0 0 0 0 ENERGY: 1151 123.2478 1319.6264 2915.1291 479.8460 -37.0133 -1412.0025 0.0000 25406.6212 0.0000 28795.4548 0.0000 28795.4548 28795.4548 0.0000 LINE MINIMIZER BRACKET: DX 3.45768e-05 1.02293e-06 DU -0.00590792 7.67179e-05 DUDX -326.838 -13.5417 -4.27467 PRESSURE: 1152 0 0 0 0 0 0 0 0 0 GPRESSURE: 1152 0 0 0 0 0 0 0 0 0 ENERGY: 1152 123.2474 1319.6256 2915.1277 479.8464 -37.0133 -1412.0017 0.0000 25406.6226 0.0000 28795.4547 0.0000 28795.4547 28795.4547 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3178.06 TO 3.17806 PRESSURE: 1153 0 0 0 0 0 0 0 0 0 GPRESSURE: 1153 0 0 0 0 0 0 0 0 0 ENERGY: 1153 126.3557 1322.5321 2927.3503 478.5796 -37.0336 -1412.6582 0.0000 25403.7354 0.0000 28808.8613 0.0000 28808.8613 28808.8613 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233397 DU 0 13.4066 DUDX -3178.06 -3178.06 14676.9 PRESSURE: 1154 0 0 0 0 0 0 0 0 0 GPRESSURE: 1154 0 0 0 0 0 0 0 0 0 ENERGY: 1154 123.3186 1319.8487 2915.2454 479.4506 -37.0173 -1412.1503 0.0000 25406.0971 0.0000 28794.7929 0.0000 28794.7929 28794.7929 0.0000 LINE MINIMIZER BRACKET: DX 0.000415679 0.00191829 DU -0.66183 14.0684 DUDX -3178.06 -5.25881 14676.9 PRESSURE: 1155 0 0 0 0 0 0 0 0 0 GPRESSURE: 1155 0 0 0 0 0 0 0 0 0 ENERGY: 1155 123.4220 1319.9948 2915.5999 479.2928 -37.0191 -1412.2142 0.0000 25405.8563 0.0000 28794.9325 0.0000 28794.9325 28794.9325 0.0000 LINE MINIMIZER BRACKET: DX 0.000415679 0.000191829 DU -0.66183 0.139641 DUDX -3178.06 -5.25881 1460.88 PRESSURE: 1156 0 0 0 0 0 0 0 0 0 GPRESSURE: 1156 0 0 0 0 0 0 0 0 0 ENERGY: 1156 123.3269 1319.8621 2915.2723 479.4341 -37.0175 -1412.1568 0.0000 25406.0730 0.0000 28794.7942 0.0000 28794.7942 28794.7942 0.0000 LINE MINIMIZER BRACKET: DX 0.000415679 1.91829e-05 DU -0.66183 0.00132568 DUDX -3178.06 -5.25881 141.31 PRESSURE: 1157 0 0 0 0 0 0 0 0 0 GPRESSURE: 1157 0 0 0 0 0 0 0 0 0 ENERGY: 1157 123.3194 1319.8501 2915.2480 479.4490 -37.0173 -1412.1509 0.0000 25406.0947 0.0000 28794.7929 0.0000 28794.7929 28794.7929 0.0000 LINE MINIMIZER BRACKET: DX 1.91829e-06 1.72646e-05 DU -1.6735e-05 0.00134242 DUDX -5.25881 9.39764 141.31 PRESSURE: 1158 0 0 0 0 0 0 0 0 0 GPRESSURE: 1158 0 0 0 0 0 0 0 0 0 ENERGY: 1158 123.3192 1319.8497 2915.2473 479.4494 -37.0173 -1412.1508 0.0000 25406.0954 0.0000 28794.7930 0.0000 28794.7930 28794.7930 0.0000 LINE MINIMIZER BRACKET: DX 4.97403e-07 1.72646e-05 DU -8.01712e-05 0.00134242 DUDX 5.59735 9.39764 141.31 PRESSURE: 1159 0 0 0 0 0 0 0 0 0 GPRESSURE: 1159 0 0 0 0 0 0 0 0 0 ENERGY: 1159 123.3194 1319.8501 2915.2480 479.4490 -37.0173 -1412.1509 0.0000 25406.0947 0.0000 28794.7929 0.0000 28794.7929 28794.7929 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3555.72 TO 3.55572 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 125.9356 1321.7665 2924.4748 479.1736 -37.0273 -1412.1528 0.0000 25403.1365 0.0000 28805.3069 0.0000 28805.3069 28805.3069 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00213669 DU 0 10.514 DUDX -3555.72 -3555.72 13360.9 PRESSURE: 1161 0 0 0 0 0 0 0 0 0 GPRESSURE: 1161 0 0 0 0 0 0 0 0 0 ENERGY: 1161 123.4120 1319.9470 2915.1711 479.2168 -37.0199 -1412.1891 0.0000 25405.4604 0.0000 28793.9983 0.0000 28793.9983 28793.9983 0.0000 LINE MINIMIZER BRACKET: DX 0.000448154 0.00168853 DU -0.794626 11.3086 DUDX -3555.72 8.80157 13360.9 PRESSURE: 1162 0 0 0 0 0 0 0 0 0 GPRESSURE: 1162 0 0 0 0 0 0 0 0 0 ENERGY: 1162 123.3918 1319.9300 2915.1305 479.2358 -37.0197 -1412.1862 0.0000 25405.5236 0.0000 28794.0059 0.0000 28794.0059 28794.0059 0.0000 LINE MINIMIZER BRACKET: DX 4.48154e-05 0.00168853 DU -0.0076172 11.3086 DUDX -347.487 8.80157 13360.9 PRESSURE: 1163 0 0 0 0 0 0 0 0 0 GPRESSURE: 1163 0 0 0 0 0 0 0 0 0 ENERGY: 1163 123.4099 1319.9452 2915.1666 479.2186 -37.0199 -1412.1889 0.0000 25405.4667 0.0000 28793.9983 0.0000 28793.9983 28793.9983 0.0000 LINE MINIMIZER BRACKET: DX 4.48154e-06 0.00168853 DU -4.50016e-06 11.3086 DUDX -26.8251 8.80157 13360.9 LINE MINIMIZER REDUCING GRADIENT FROM 4188.64 TO 4.18864 PRESSURE: 1164 0 0 0 0 0 0 0 0 0 GPRESSURE: 1164 0 0 0 0 0 0 0 0 0 ENERGY: 1164 125.3381 1324.2858 2922.3992 477.2534 -37.0205 -1412.6350 0.0000 25402.4214 0.0000 28802.0424 0.0000 28802.0424 28802.0424 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00188474 DU 0 8.04416 DUDX -4188.64 -4188.64 12734.6 PRESSURE: 1165 0 0 0 0 0 0 0 0 0 GPRESSURE: 1165 0 0 0 0 0 0 0 0 0 ENERGY: 1165 123.3765 1320.6671 2915.0750 478.5670 -37.0206 -1412.3409 0.0000 25404.6958 0.0000 28793.0200 0.0000 28793.0200 28793.0200 0.0000 LINE MINIMIZER BRACKET: DX 0.000466761 0.00141798 DU -0.97828 9.02244 DUDX -4188.64 -2.71729 12734.6 LINE MINIMIZER REDUCING GRADIENT FROM 4484.11 TO 4.48411 PRESSURE: 1166 0 0 0 0 0 0 0 0 0 GPRESSURE: 1166 0 0 0 0 0 0 0 0 0 ENERGY: 1166 125.6610 1323.9916 2922.9845 476.8462 -37.0243 -1411.8570 0.0000 25401.7594 0.0000 28802.3615 0.0000 28802.3615 28802.3615 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00174465 DU 0 9.34148 DUDX -4484.11 -4484.11 15208.3 PRESSURE: 1167 0 0 0 0 0 0 0 0 0 GPRESSURE: 1167 0 0 0 0 0 0 0 0 0 ENERGY: 1167 123.4228 1321.0787 2914.9087 478.0012 -37.0220 -1412.2725 0.0000 25404.0105 0.0000 28792.1275 0.0000 28792.1275 28792.1275 0.0000 LINE MINIMIZER BRACKET: DX 0.000397582 0.00134707 DU -0.892493 10.234 DUDX -4484.11 -4.59967 15208.3 PRESSURE: 1168 0 0 0 0 0 0 0 0 0 GPRESSURE: 1168 0 0 0 0 0 0 0 0 0 ENERGY: 1168 123.5017 1321.2643 2915.1159 477.8328 -37.0224 -1412.2437 0.0000 25403.7806 0.0000 28792.2292 0.0000 28792.2292 28792.2292 0.0000 LINE MINIMIZER BRACKET: DX 0.000397582 0.000134707 DU -0.892493 0.101703 DUDX -4484.11 -4.59967 1514.19 PRESSURE: 1169 0 0 0 0 0 0 0 0 0 GPRESSURE: 1169 0 0 0 0 0 0 0 0 0 ENERGY: 1169 123.4292 1321.0962 2914.9234 477.9839 -37.0221 -1412.2697 0.0000 25403.9875 0.0000 28792.1285 0.0000 28792.1285 28792.1285 0.0000 LINE MINIMIZER BRACKET: DX 0.000397582 1.34707e-05 DU -0.892493 0.000984424 DUDX -4484.11 -4.59967 147.254 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 123.4234 1321.0804 2914.9101 477.9995 -37.0220 -1412.2722 0.0000 25404.0083 0.0000 28792.1275 0.0000 28792.1275 28792.1275 0.0000 LINE MINIMIZER BRACKET: DX 0.000397582 1.34707e-06 DU -0.892493 1.80503e-05 DUDX -4484.11 -4.59967 10.5855 PRESSURE: 1171 0 0 0 0 0 0 0 0 0 GPRESSURE: 1171 0 0 0 0 0 0 0 0 0 ENERGY: 1171 123.4228 1321.0789 2914.9089 478.0010 -37.0220 -1412.2724 0.0000 25404.0103 0.0000 28792.1275 0.0000 28792.1275 28792.1275 0.0000 LINE MINIMIZER BRACKET: DX 0.000397582 1.72118e-07 DU -0.892493 3.51835e-05 DUDX -4484.11 -4.59967 -2.65961 PRESSURE: 1172 0 0 0 0 0 0 0 0 0 GPRESSURE: 1172 0 0 0 0 0 0 0 0 0 ENERGY: 1172 123.4228 1321.0787 2914.9087 478.0012 -37.0220 -1412.2725 0.0000 25404.0105 0.0000 28792.1275 0.0000 28792.1275 28792.1275 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3576.64 TO 3.57664 PRESSURE: 1173 0 0 0 0 0 0 0 0 0 GPRESSURE: 1173 0 0 0 0 0 0 0 0 0 ENERGY: 1173 126.0457 1320.7419 2927.5814 479.2079 -37.0086 -1412.9149 0.0000 25401.0995 0.0000 28804.7529 0.0000 28804.7529 28804.7529 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021884 DU 0 12.6254 DUDX -3576.64 -3576.64 15118 PRESSURE: 1174 0 0 0 0 0 0 0 0 0 GPRESSURE: 1174 0 0 0 0 0 0 0 0 0 ENERGY: 1174 123.4257 1320.6839 2915.2278 478.0545 -37.0200 -1412.4325 0.0000 25403.4391 0.0000 28791.3785 0.0000 28791.3785 28791.3785 0.0000 LINE MINIMIZER BRACKET: DX 0.000418749 0.00176966 DU -0.748972 13.3744 DUDX -3576.64 -0.543222 15118 LINE MINIMIZER REDUCING GRADIENT FROM 3581.16 TO 3.58116 PRESSURE: 1175 0 0 0 0 0 0 0 0 0 GPRESSURE: 1175 0 0 0 0 0 0 0 0 0 ENERGY: 1175 127.0782 1322.9709 2924.2607 477.0982 -37.0150 -1411.3846 0.0000 25400.6800 0.0000 28803.6884 0.0000 28803.6884 28803.6884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00218553 DU 0 12.3099 DUDX -3581.16 -3581.16 14860.3 PRESSURE: 1176 0 0 0 0 0 0 0 0 0 GPRESSURE: 1176 0 0 0 0 0 0 0 0 0 ENERGY: 1176 123.5661 1320.7738 2914.9747 477.6999 -37.0195 -1412.2658 0.0000 25402.8880 0.0000 28790.6171 0.0000 28790.6171 28790.6171 0.0000 LINE MINIMIZER BRACKET: DX 0.000424736 0.00176079 DU -0.761391 13.0713 DUDX -3581.16 -3.55314 14860.3 LINE MINIMIZER REDUCING GRADIENT FROM 3153.02 TO 3.15302 PRESSURE: 1177 0 0 0 0 0 0 0 0 0 GPRESSURE: 1177 0 0 0 0 0 0 0 0 0 ENERGY: 1177 127.2569 1317.8912 2927.1889 481.6964 -37.0204 -1412.2994 0.0000 25400.2115 0.0000 28804.9251 0.0000 28804.9251 28804.9251 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00245307 DU 0 14.308 DUDX -3153.02 -3153.02 14823.1 PRESSURE: 1178 0 0 0 0 0 0 0 0 0 GPRESSURE: 1178 0 0 0 0 0 0 0 0 0 ENERGY: 1178 123.6889 1319.9036 2915.0442 478.2221 -37.0202 -1412.3051 0.0000 25402.4048 0.0000 28789.9383 0.0000 28789.9383 28789.9383 0.0000 LINE MINIMIZER BRACKET: DX 0.000430382 0.00202269 DU -0.678844 14.9868 DUDX -3153.02 -1.44588 14823.1 LINE MINIMIZER REDUCING GRADIENT FROM 3052.72 TO 3.05272 PRESSURE: 1179 0 0 0 0 0 0 0 0 0 GPRESSURE: 1179 0 0 0 0 0 0 0 0 0 ENERGY: 1179 126.9939 1322.1421 2927.6641 476.4825 -37.0314 -1410.4843 0.0000 25399.8116 0.0000 28805.5784 0.0000 28805.5784 28805.5784 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00250256 DU 0 15.6401 DUDX -3052.72 -3052.72 15571.9 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 123.6967 1319.9166 2915.0341 477.7580 -37.0225 -1412.0390 0.0000 25401.9663 0.0000 28789.3103 0.0000 28789.3103 28789.3103 0.0000 LINE MINIMIZER BRACKET: DX 0.000410628 0.00209194 DU -0.627959 16.2681 DUDX -3052.72 -5.00087 15571.9 PRESSURE: 1181 0 0 0 0 0 0 0 0 0 GPRESSURE: 1181 0 0 0 0 0 0 0 0 0 ENERGY: 1181 123.7811 1319.9767 2915.3426 477.5485 -37.0236 -1411.8985 0.0000 25401.7449 0.0000 28789.4718 0.0000 28789.4718 28789.4718 0.0000 LINE MINIMIZER BRACKET: DX 0.000410628 0.000209194 DU -0.627959 0.161499 DUDX -3052.72 -5.00087 1548.93 PRESSURE: 1182 0 0 0 0 0 0 0 0 0 GPRESSURE: 1182 0 0 0 0 0 0 0 0 0 ENERGY: 1182 123.7027 1319.9210 2915.0554 477.7362 -37.0226 -1412.0251 0.0000 25401.9441 0.0000 28789.3118 0.0000 28789.3118 28789.3118 0.0000 LINE MINIMIZER BRACKET: DX 0.000410628 2.09194e-05 DU -0.627959 0.00149493 DUDX -3052.72 -5.00087 150.353 PRESSURE: 1183 0 0 0 0 0 0 0 0 0 GPRESSURE: 1183 0 0 0 0 0 0 0 0 0 ENERGY: 1183 123.6973 1319.9170 2915.0361 477.7558 -37.0225 -1412.0376 0.0000 25401.9641 0.0000 28789.3103 0.0000 28789.3103 28789.3103 0.0000 LINE MINIMIZER BRACKET: DX 0.000410628 2.09194e-06 DU -0.627959 2.89766e-05 DUDX -3052.72 -5.00087 10.5341 PRESSURE: 1184 0 0 0 0 0 0 0 0 0 GPRESSURE: 1184 0 0 0 0 0 0 0 0 0 ENERGY: 1184 123.6968 1319.9166 2915.0344 477.7577 -37.0225 -1412.0388 0.0000 25401.9661 0.0000 28789.3104 0.0000 28789.3104 28789.3104 0.0000 LINE MINIMIZER BRACKET: DX 0.000410628 2.77457e-07 DU -0.627959 3.79591e-05 DUDX -3052.72 -5.00087 -2.94034 PRESSURE: 1185 0 0 0 0 0 0 0 0 0 GPRESSURE: 1185 0 0 0 0 0 0 0 0 0 ENERGY: 1185 123.6967 1319.9166 2915.0341 477.7580 -37.0225 -1412.0390 0.0000 25401.9663 0.0000 28789.3103 0.0000 28789.3103 28789.3103 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2701.09 TO 2.70109 PRESSURE: 1186 0 0 0 0 0 0 0 0 0 GPRESSURE: 1186 0 0 0 0 0 0 0 0 0 ENERGY: 1186 126.6592 1316.7108 2930.0105 481.8012 -37.0523 -1411.7302 0.0000 25399.2694 0.0000 28805.6687 0.0000 28805.6687 28805.6687 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00279589 DU 0 16.3583 DUDX -2701.09 -2701.09 14395.4 PRESSURE: 1187 0 0 0 0 0 0 0 0 0 GPRESSURE: 1187 0 0 0 0 0 0 0 0 0 ENERGY: 1187 123.6135 1319.0648 2915.3359 478.2200 -37.0276 -1412.0202 0.0000 25401.5280 0.0000 28788.7144 0.0000 28788.7144 28788.7144 0.0000 LINE MINIMIZER BRACKET: DX 0.000441533 0.00235435 DU -0.59588 16.9542 DUDX -2701.09 1.8111 14395.4 LINE MINIMIZER REDUCING GRADIENT FROM 2656.14 TO 2.65614 PRESSURE: 1188 0 0 0 0 0 0 0 0 0 GPRESSURE: 1188 0 0 0 0 0 0 0 0 0 ENERGY: 1188 126.6804 1318.1879 2928.7650 480.3242 -37.0745 -1409.3572 0.0000 25398.8530 0.0000 28806.3787 0.0000 28806.3787 28806.3787 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00280631 DU 0 17.6643 DUDX -2656.14 -2656.14 15249.7 PRESSURE: 1189 0 0 0 0 0 0 0 0 0 GPRESSURE: 1189 0 0 0 0 0 0 0 0 0 ENERGY: 1189 123.5110 1318.5929 2915.2776 478.3506 -37.0350 -1411.6554 0.0000 25401.1196 0.0000 28788.1613 0.0000 28788.1613 28788.1613 0.0000 LINE MINIMIZER BRACKET: DX 0.000416393 0.00238992 DU -0.553182 18.2175 DUDX -2656.14 -1.30669 15249.7 LINE MINIMIZER REDUCING GRADIENT FROM 2435.78 TO 2.43578 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 125.9772 1315.5342 2930.5393 484.7905 -37.0757 -1411.3912 0.0000 25398.1372 0.0000 28806.5116 0.0000 28806.5116 28806.5116 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00304532 DU 0 18.3503 DUDX -2435.78 -2435.78 14455.3 PRESSURE: 1191 0 0 0 0 0 0 0 0 0 GPRESSURE: 1191 0 0 0 0 0 0 0 0 0 ENERGY: 1191 123.3989 1317.8387 2915.3024 479.0989 -37.0412 -1411.6476 0.0000 25400.6788 0.0000 28787.6289 0.0000 28787.6289 28787.6289 0.0000 LINE MINIMIZER BRACKET: DX 0.00043832 0.002607 DU -0.532356 18.8827 DUDX -2435.78 6.62675 14455.3 PRESSURE: 1192 0 0 0 0 0 0 0 0 0 GPRESSURE: 1192 0 0 0 0 0 0 0 0 0 ENERGY: 1192 123.4030 1317.9093 2915.2669 479.0213 -37.0406 -1411.6488 0.0000 25400.7227 0.0000 28787.6339 0.0000 28787.6339 28787.6339 0.0000 LINE MINIMIZER BRACKET: DX 4.3832e-05 0.002607 DU -0.00505007 18.8827 DUDX -237.464 6.62675 14455.3 PRESSURE: 1193 0 0 0 0 0 0 0 0 0 GPRESSURE: 1193 0 0 0 0 0 0 0 0 0 ENERGY: 1193 123.3993 1317.8457 2915.2985 479.0911 -37.0411 -1411.6477 0.0000 25400.6832 0.0000 28787.6289 0.0000 28787.6289 28787.6289 0.0000 LINE MINIMIZER BRACKET: DX 3.94488e-05 4.3832e-06 DU -0.00507172 2.16443e-05 DUDX -237.464 -17.7808 6.62675 PRESSURE: 1194 0 0 0 0 0 0 0 0 0 GPRESSURE: 1194 0 0 0 0 0 0 0 0 0 ENERGY: 1194 123.3991 1317.8429 2915.3000 479.0941 -37.0411 -1411.6477 0.0000 25400.6815 0.0000 28787.6288 0.0000 28787.6288 28787.6288 0.0000 LINE MINIMIZER BRACKET: DX 1.71525e-06 2.66795e-06 DU -3.10699e-05 5.27142e-05 DUDX -17.7808 -8.22957 6.62675 PRESSURE: 1195 0 0 0 0 0 0 0 0 0 GPRESSURE: 1195 0 0 0 0 0 0 0 0 0 ENERGY: 1195 123.3991 1317.8423 2915.3003 479.0948 -37.0412 -1411.6476 0.0000 25400.6812 0.0000 28787.6289 0.0000 28787.6289 28787.6289 0.0000 LINE MINIMIZER BRACKET: DX 1.71525e-06 3.92244e-07 DU -3.10699e-05 8.83356e-05 DUDX -17.7808 -8.22957 -6.04543 PRESSURE: 1196 0 0 0 0 0 0 0 0 0 GPRESSURE: 1196 0 0 0 0 0 0 0 0 0 ENERGY: 1196 123.3991 1317.8429 2915.3000 479.0941 -37.0411 -1411.6477 0.0000 25400.6815 0.0000 28787.6288 0.0000 28787.6288 28787.6288 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2849.16 TO 2.84916 PRESSURE: 1197 0 0 0 0 0 0 0 0 0 GPRESSURE: 1197 0 0 0 0 0 0 0 0 0 ENERGY: 1197 125.6111 1316.5533 2927.0790 480.6942 -37.1009 -1409.5446 0.0000 25397.5707 0.0000 28800.8627 0.0000 28800.8627 28800.8627 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00261558 DU 0 13.2339 DUDX -2849.16 -2849.16 12955.6 PRESSURE: 1198 0 0 0 0 0 0 0 0 0 GPRESSURE: 1198 0 0 0 0 0 0 0 0 0 ENERGY: 1198 123.2827 1317.2495 2915.4707 479.2041 -37.0524 -1411.3037 0.0000 25400.1075 0.0000 28786.9585 0.0000 28786.9585 28786.9585 0.0000 LINE MINIMIZER BRACKET: DX 0.000471135 0.00214445 DU -0.670375 13.9042 DUDX -2849.16 2.78337 12955.6 LINE MINIMIZER REDUCING GRADIENT FROM 3136.08 TO 3.13608 PRESSURE: 1199 0 0 0 0 0 0 0 0 0 GPRESSURE: 1199 0 0 0 0 0 0 0 0 0 ENERGY: 1199 125.1339 1314.0067 2926.1271 485.3435 -37.1043 -1410.8306 0.0000 25396.7759 0.0000 28799.4522 0.0000 28799.4522 28799.4522 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00238442 DU 0 12.4937 DUDX -3136.08 -3136.08 13594.9 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 123.1452 1316.2745 2915.5097 480.1768 -37.0625 -1411.2531 0.0000 25399.4693 0.0000 28786.2598 0.0000 28786.2598 28786.2598 0.0000 LINE MINIMIZER BRACKET: DX 0.000446389 0.00193803 DU -0.698671 13.1924 DUDX -3136.08 5.45074 13594.9 PRESSURE: 1201 0 0 0 0 0 0 0 0 0 GPRESSURE: 1201 0 0 0 0 0 0 0 0 0 ENERGY: 1201 123.1489 1316.3644 2915.4651 480.0759 -37.0615 -1411.2590 0.0000 25399.5328 0.0000 28786.2666 0.0000 28786.2666 28786.2666 0.0000 LINE MINIMIZER BRACKET: DX 4.46389e-05 0.00193803 DU -0.00676201 13.1924 DUDX -308.538 5.45074 13594.9 PRESSURE: 1202 0 0 0 0 0 0 0 0 0 GPRESSURE: 1202 0 0 0 0 0 0 0 0 0 ENERGY: 1202 123.1455 1316.2834 2915.5048 480.1667 -37.0624 -1411.2537 0.0000 25399.4757 0.0000 28786.2598 0.0000 28786.2598 28786.2598 0.0000 LINE MINIMIZER BRACKET: DX 4.46389e-06 0.00193803 DU -4.05646e-05 13.1924 DUDX -25.9465 5.45074 13594.9 PRESSURE: 1203 0 0 0 0 0 0 0 0 0 GPRESSURE: 1203 0 0 0 0 0 0 0 0 0 ENERGY: 1203 123.1452 1316.2762 2915.5087 480.1749 -37.0625 -1411.2533 0.0000 25399.4705 0.0000 28786.2598 0.0000 28786.2598 28786.2598 0.0000 LINE MINIMIZER BRACKET: DX 3.62707e-06 8.36824e-07 DU -5.53427e-05 1.47781e-05 DUDX -25.9465 -0.43511 5.45074 LINE MINIMIZER REDUCING GRADIENT FROM 3106.27 TO 3.10627 PRESSURE: 1204 0 0 0 0 0 0 0 0 0 GPRESSURE: 1204 0 0 0 0 0 0 0 0 0 ENERGY: 1204 124.9109 1316.7124 2930.5662 481.1310 -37.1267 -1409.8498 0.0000 25396.0674 0.0000 28802.4113 0.0000 28802.4113 28802.4113 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00240835 DU 0 16.1516 DUDX -3106.27 -3106.27 16543.2 PRESSURE: 1205 0 0 0 0 0 0 0 0 0 GPRESSURE: 1205 0 0 0 0 0 0 0 0 0 ENERGY: 1205 122.9433 1316.0078 2915.7850 480.1517 -37.0731 -1411.0673 0.0000 25398.9190 0.0000 28785.6663 0.0000 28785.6663 28785.6663 0.0000 LINE MINIMIZER BRACKET: DX 0.000381187 0.00202716 DU -0.593464 16.745 DUDX -3106.27 -6.61065 16543.2 PRESSURE: 1206 0 0 0 0 0 0 0 0 0 GPRESSURE: 1206 0 0 0 0 0 0 0 0 0 ENERGY: 1206 122.9091 1315.9167 2916.2544 480.1660 -37.0786 -1410.9630 0.0000 25398.6277 0.0000 28785.8323 0.0000 28785.8323 28785.8323 0.0000 LINE MINIMIZER BRACKET: DX 0.000381187 0.000202716 DU -0.593464 0.165958 DUDX -3106.27 -6.61065 1643.67 PRESSURE: 1207 0 0 0 0 0 0 0 0 0 GPRESSURE: 1207 0 0 0 0 0 0 0 0 0 ENERGY: 1207 122.9376 1315.9971 2915.8219 480.1523 -37.0736 -1411.0571 0.0000 25398.8897 0.0000 28785.6678 0.0000 28785.6678 28785.6678 0.0000 LINE MINIMIZER BRACKET: DX 0.000381187 2.02716e-05 DU -0.593464 0.00151411 DUDX -3106.27 -6.61065 158.36 PRESSURE: 1208 0 0 0 0 0 0 0 0 0 GPRESSURE: 1208 0 0 0 0 0 0 0 0 0 ENERGY: 1208 122.9427 1316.0067 2915.7886 480.1517 -37.0731 -1411.0663 0.0000 25398.9161 0.0000 28785.6663 0.0000 28785.6663 28785.6663 0.0000 LINE MINIMIZER BRACKET: DX 0.000381187 2.02716e-06 DU -0.593464 1.55773e-05 DUDX -3106.27 -6.61065 9.88568 PRESSURE: 1209 0 0 0 0 0 0 0 0 0 GPRESSURE: 1209 0 0 0 0 0 0 0 0 0 ENERGY: 1209 122.9431 1316.0075 2915.7859 480.1517 -37.0731 -1411.0671 0.0000 25398.9183 0.0000 28785.6664 0.0000 28785.6664 28785.6664 0.0000 LINE MINIMIZER BRACKET: DX 0.000381187 4.68728e-07 DU -0.593464 4.60886e-05 DUDX -3106.27 -6.61065 -2.79635 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 122.9433 1316.0078 2915.7850 480.1517 -37.0731 -1411.0673 0.0000 25398.9190 0.0000 28785.6663 0.0000 28785.6663 28785.6663 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2734.03 TO 2.73403 PRESSURE: 1211 0 0 0 0 0 0 0 0 0 GPRESSURE: 1211 0 0 0 0 0 0 0 0 0 ENERGY: 1211 125.4633 1313.7175 2929.2311 485.6912 -37.0982 -1410.0683 0.0000 25395.3898 0.0000 28802.3266 0.0000 28802.3266 28802.3266 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00271274 DU 0 16.6602 DUDX -2734.03 -2734.03 14989.1 PRESSURE: 1212 0 0 0 0 0 0 0 0 0 GPRESSURE: 1212 0 0 0 0 0 0 0 0 0 ENERGY: 1212 122.7820 1315.3237 2915.8305 480.8216 -37.0773 -1410.9473 0.0000 25398.3629 0.0000 28785.0961 0.0000 28785.0961 28785.0961 0.0000 LINE MINIMIZER BRACKET: DX 0.000417818 0.00229492 DU -0.570175 17.2304 DUDX -2734.03 4.70662 14989.1 PRESSURE: 1213 0 0 0 0 0 0 0 0 0 GPRESSURE: 1213 0 0 0 0 0 0 0 0 0 ENERGY: 1213 122.7893 1315.3867 2915.7925 480.7516 -37.0769 -1410.9599 0.0000 25398.4183 0.0000 28785.1016 0.0000 28785.1016 28785.1016 0.0000 LINE MINIMIZER BRACKET: DX 4.17818e-05 0.00229492 DU -0.00548216 17.2304 DUDX -269.187 4.70662 14989.1 PRESSURE: 1214 0 0 0 0 0 0 0 0 0 GPRESSURE: 1214 0 0 0 0 0 0 0 0 0 ENERGY: 1214 122.7827 1315.3300 2915.8263 480.8146 -37.0773 -1410.9486 0.0000 25398.3685 0.0000 28785.0962 0.0000 28785.0962 28785.0962 0.0000 LINE MINIMIZER BRACKET: DX 4.17818e-06 0.00229492 DU -7.30385e-05 17.2304 DUDX -22.6826 4.70662 14989.1 PRESSURE: 1215 0 0 0 0 0 0 0 0 0 GPRESSURE: 1215 0 0 0 0 0 0 0 0 0 ENERGY: 1215 122.7821 1315.3244 2915.8300 480.8209 -37.0773 -1410.9474 0.0000 25398.3635 0.0000 28785.0961 0.0000 28785.0961 28785.0961 0.0000 LINE MINIMIZER BRACKET: DX 3.73502e-06 4.43156e-07 DU -8.05135e-05 7.47495e-06 DUDX -22.6826 1.80154 4.70662 LINE MINIMIZER REDUCING GRADIENT FROM 2682.32 TO 2.68232 PRESSURE: 1216 0 0 0 0 0 0 0 0 0 GPRESSURE: 1216 0 0 0 0 0 0 0 0 0 ENERGY: 1216 125.8906 1313.5836 2932.2686 484.7548 -37.0825 -1409.6260 0.0000 25394.8383 0.0000 28804.6275 0.0000 28804.6275 28804.6275 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00276195 DU 0 19.5313 DUDX -2682.32 -2682.32 16843.3 PRESSURE: 1217 0 0 0 0 0 0 0 0 0 GPRESSURE: 1217 0 0 0 0 0 0 0 0 0 ENERGY: 1217 122.7077 1314.7819 2915.9120 481.1914 -37.0784 -1410.7964 0.0000 25397.8672 0.0000 28784.5854 0.0000 28784.5854 28784.5854 0.0000 LINE MINIMIZER BRACKET: DX 0.000379767 0.00238218 DU -0.510776 20.0421 DUDX -2682.32 -6.68778 16843.3 PRESSURE: 1218 0 0 0 0 0 0 0 0 0 GPRESSURE: 1218 0 0 0 0 0 0 0 0 0 ENERGY: 1218 122.7422 1314.4908 2916.3173 481.4516 -37.0790 -1410.6968 0.0000 25397.5577 0.0000 28784.7840 0.0000 28784.7840 28784.7840 0.0000 LINE MINIMIZER BRACKET: DX 0.000379767 0.000238218 DU -0.510776 0.198592 DUDX -2682.32 -6.68778 1674.15 PRESSURE: 1219 0 0 0 0 0 0 0 0 0 GPRESSURE: 1219 0 0 0 0 0 0 0 0 0 ENERGY: 1219 122.7083 1314.7510 2915.9402 481.2165 -37.0784 -1410.7866 0.0000 25397.8362 0.0000 28784.5872 0.0000 28784.5872 28784.5872 0.0000 LINE MINIMIZER BRACKET: DX 0.000379767 2.38218e-05 DU -0.510776 0.00184102 DUDX -2682.32 -6.68778 161.319 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 122.7077 1314.7788 2915.9147 481.1939 -37.0784 -1410.7954 0.0000 25397.8641 0.0000 28784.5854 0.0000 28784.5854 28784.5854 0.0000 LINE MINIMIZER BRACKET: DX 0.000379767 2.38218e-06 DU -0.510776 2.45034e-05 DUDX -2682.32 -6.68778 10.1123 PRESSURE: 1221 0 0 0 0 0 0 0 0 0 GPRESSURE: 1221 0 0 0 0 0 0 0 0 0 ENERGY: 1221 122.7077 1314.7812 2915.9125 481.1919 -37.0784 -1410.7962 0.0000 25397.8666 0.0000 28784.5854 0.0000 28784.5854 28784.5854 0.0000 LINE MINIMIZER BRACKET: DX 0.000379767 4.69293e-07 DU -0.510776 1.3478e-07 DUDX -2682.32 -6.68778 -3.378 PRESSURE: 1222 0 0 0 0 0 0 0 0 0 GPRESSURE: 1222 0 0 0 0 0 0 0 0 0 ENERGY: 1222 122.7077 1314.7819 2915.9120 481.1914 -37.0784 -1410.7964 0.0000 25397.8672 0.0000 28784.5854 0.0000 28784.5854 28784.5854 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2610.91 TO 2.61091 PRESSURE: 1223 0 0 0 0 0 0 0 0 0 GPRESSURE: 1223 0 0 0 0 0 0 0 0 0 ENERGY: 1223 125.8146 1312.6911 2929.6216 485.0600 -37.0854 -1409.3122 0.0000 25394.5055 0.0000 28801.2953 0.0000 28801.2953 28801.2953 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00280873 DU 0 16.7099 DUDX -2610.91 -2610.91 14453.1 PRESSURE: 1224 0 0 0 0 0 0 0 0 0 GPRESSURE: 1224 0 0 0 0 0 0 0 0 0 ENERGY: 1224 122.6412 1314.1289 2915.9865 481.6123 -37.0798 -1410.6023 0.0000 25397.3420 0.0000 28784.0289 0.0000 28784.0289 28784.0289 0.0000 LINE MINIMIZER BRACKET: DX 0.000428341 0.00238039 DU -0.556504 17.2664 DUDX -2610.91 11.779 14453.1 PRESSURE: 1225 0 0 0 0 0 0 0 0 0 GPRESSURE: 1225 0 0 0 0 0 0 0 0 0 ENERGY: 1225 122.6390 1314.1888 2915.9462 481.5675 -37.0796 -1410.6222 0.0000 25397.3943 0.0000 28784.0339 0.0000 28784.0339 28784.0339 0.0000 LINE MINIMIZER BRACKET: DX 4.28341e-05 0.00238039 DU -0.00506931 17.2664 DUDX -250.29 11.779 14453.1 PRESSURE: 1226 0 0 0 0 0 0 0 0 0 GPRESSURE: 1226 0 0 0 0 0 0 0 0 0 ENERGY: 1226 122.6409 1314.1348 2915.9822 481.6078 -37.0797 -1410.6043 0.0000 25397.3471 0.0000 28784.0288 0.0000 28784.0288 28784.0288 0.0000 LINE MINIMIZER BRACKET: DX 3.85507e-05 4.28341e-06 DU -0.0051342 6.48894e-05 DUDX -250.29 -14.4255 11.779 PRESSURE: 1227 0 0 0 0 0 0 0 0 0 GPRESSURE: 1227 0 0 0 0 0 0 0 0 0 ENERGY: 1227 122.6409 1314.1334 2915.9832 481.6089 -37.0798 -1410.6038 0.0000 25397.3459 0.0000 28784.0289 0.0000 28784.0289 28784.0289 0.0000 LINE MINIMIZER BRACKET: DX 3.85507e-05 1.04465e-06 DU -0.0051342 6.2149e-05 DUDX -250.29 -14.4255 -8.03465 PRESSURE: 1228 0 0 0 0 0 0 0 0 0 GPRESSURE: 1228 0 0 0 0 0 0 0 0 0 ENERGY: 1228 122.6409 1314.1348 2915.9822 481.6078 -37.0797 -1410.6043 0.0000 25397.3471 0.0000 28784.0288 0.0000 28784.0288 28784.0288 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2591.36 TO 2.59136 PRESSURE: 1229 0 0 0 0 0 0 0 0 0 GPRESSURE: 1229 0 0 0 0 0 0 0 0 0 ENERGY: 1229 125.0826 1310.9023 2930.6604 486.0661 -37.0877 -1409.5527 0.0000 25394.2275 0.0000 28800.2986 0.0000 28800.2986 28800.2986 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00277643 DU 0 16.2698 DUDX -2591.36 -2591.36 14290.6 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 122.5566 1313.3183 2916.1855 482.1144 -37.0813 -1410.4717 0.0000 25396.8567 0.0000 28783.4786 0.0000 28783.4786 28783.4786 0.0000 LINE MINIMIZER BRACKET: DX 0.000425656 0.00235077 DU -0.550202 16.82 DUDX -2591.36 4.993 14290.6 PRESSURE: 1231 0 0 0 0 0 0 0 0 0 GPRESSURE: 1231 0 0 0 0 0 0 0 0 0 ENERGY: 1231 122.5574 1313.3948 2916.1319 482.0609 -37.0811 -1410.4854 0.0000 25396.9056 0.0000 28783.4840 0.0000 28783.4840 28783.4840 0.0000 LINE MINIMIZER BRACKET: DX 4.25656e-05 0.00235077 DU -0.00536252 16.82 DUDX -254.503 4.993 14290.6 PRESSURE: 1232 0 0 0 0 0 0 0 0 0 GPRESSURE: 1232 0 0 0 0 0 0 0 0 0 ENERGY: 1232 122.5566 1313.3259 2916.1798 482.1090 -37.0813 -1410.4731 0.0000 25396.8616 0.0000 28783.4786 0.0000 28783.4786 28783.4786 0.0000 LINE MINIMIZER BRACKET: DX 4.25656e-06 0.00235077 DU -1.91307e-05 16.82 DUDX -20.9553 4.993 14290.6 PRESSURE: 1233 0 0 0 0 0 0 0 0 0 GPRESSURE: 1233 0 0 0 0 0 0 0 0 0 ENERGY: 1233 122.5566 1313.3203 2916.1840 482.1130 -37.0813 -1410.4721 0.0000 25396.8581 0.0000 28783.4786 0.0000 28783.4786 28783.4786 0.0000 LINE MINIMIZER BRACKET: DX 1.12006e-06 0.00235077 DU -5.48533e-05 16.82 DUDX -1.83495 4.993 14290.6 LINE MINIMIZER REDUCING GRADIENT FROM 2684.91 TO 2.68491 PRESSURE: 1234 0 0 0 0 0 0 0 0 0 GPRESSURE: 1234 0 0 0 0 0 0 0 0 0 ENERGY: 1234 124.8709 1311.7903 2927.9088 484.9691 -37.0697 -1409.0322 0.0000 25393.8919 0.0000 28797.3291 0.0000 28797.3291 28797.3291 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00262399 DU 0 13.8504 DUDX -2684.91 -2684.91 13226.7 PRESSURE: 1235 0 0 0 0 0 0 0 0 0 GPRESSURE: 1235 0 0 0 0 0 0 0 0 0 ENERGY: 1235 122.4638 1312.7237 2916.2618 482.4321 -37.0797 -1410.2609 0.0000 25396.3448 0.0000 28782.8856 0.0000 28782.8856 28782.8856 0.0000 LINE MINIMIZER BRACKET: DX 0.000442352 0.00218164 DU -0.593078 14.4435 DUDX -2684.91 3.82763 13226.7 PRESSURE: 1236 0 0 0 0 0 0 0 0 0 GPRESSURE: 1236 0 0 0 0 0 0 0 0 0 ENERGY: 1236 122.4642 1312.7772 2916.2193 482.3972 -37.0798 -1410.2826 0.0000 25396.3960 0.0000 28782.8915 0.0000 28782.8915 28782.8915 0.0000 LINE MINIMIZER BRACKET: DX 4.42352e-05 0.00218164 DU -0.00589514 14.4435 DUDX -264.929 3.82763 13226.7 PRESSURE: 1237 0 0 0 0 0 0 0 0 0 GPRESSURE: 1237 0 0 0 0 0 0 0 0 0 ENERGY: 1237 122.4638 1312.7290 2916.2572 482.4285 -37.0797 -1410.2631 0.0000 25396.3500 0.0000 28782.8857 0.0000 28782.8857 28782.8857 0.0000 LINE MINIMIZER BRACKET: DX 4.42352e-06 0.00218164 DU -0.00014723 14.4435 DUDX -23.0467 3.82763 13226.7 PRESSURE: 1238 0 0 0 0 0 0 0 0 0 GPRESSURE: 1238 0 0 0 0 0 0 0 0 0 ENERGY: 1238 122.4638 1312.7242 2916.2613 482.4317 -37.0797 -1410.2611 0.0000 25396.3454 0.0000 28782.8856 0.0000 28782.8856 28782.8856 0.0000 LINE MINIMIZER BRACKET: DX 4.42352e-07 0.00218164 DU -8.11371e-05 14.4435 DUDX 1.14021 3.82763 13226.7 PRESSURE: 1239 0 0 0 0 0 0 0 0 0 GPRESSURE: 1239 0 0 0 0 0 0 0 0 0 ENERGY: 1239 122.4638 1312.7237 2916.2618 482.4321 -37.0797 -1410.2609 0.0000 25396.3448 0.0000 28782.8856 0.0000 28782.8856 28782.8856 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2829.54 TO 2.82954 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 125.2659 1311.7795 2928.7266 485.9394 -37.0681 -1409.4421 0.0000 25393.4804 0.0000 28798.6816 0.0000 28798.6816 28798.6816 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246618 DU 0 15.796 DUDX -2829.54 -2829.54 15657.5 PRESSURE: 1241 0 0 0 0 0 0 0 0 0 GPRESSURE: 1241 0 0 0 0 0 0 0 0 0 ENERGY: 1241 122.4256 1312.2452 2916.2224 482.8069 -37.0782 -1410.1653 0.0000 25395.8939 0.0000 28782.3504 0.0000 28782.3504 28782.3504 0.0000 LINE MINIMIZER BRACKET: DX 0.000377826 0.00208835 DU -0.535146 16.3312 DUDX -2829.54 -3.63764 15657.5 PRESSURE: 1242 0 0 0 0 0 0 0 0 0 GPRESSURE: 1242 0 0 0 0 0 0 0 0 0 ENERGY: 1242 122.4764 1312.0326 2916.5034 483.0393 -37.0774 -1410.1080 0.0000 25395.6464 0.0000 28782.5128 0.0000 28782.5128 28782.5128 0.0000 LINE MINIMIZER BRACKET: DX 0.000377826 0.000208835 DU -0.535146 0.162384 DUDX -2829.54 -3.63764 1559.07 PRESSURE: 1243 0 0 0 0 0 0 0 0 0 GPRESSURE: 1243 0 0 0 0 0 0 0 0 0 ENERGY: 1243 122.4284 1312.2223 2916.2408 482.8294 -37.0782 -1410.1598 0.0000 25395.8690 0.0000 28782.3519 0.0000 28782.3519 28782.3519 0.0000 LINE MINIMIZER BRACKET: DX 0.000377826 2.08835e-05 DU -0.535146 0.00150873 DUDX -2829.54 -3.63764 152.608 PRESSURE: 1244 0 0 0 0 0 0 0 0 0 GPRESSURE: 1244 0 0 0 0 0 0 0 0 0 ENERGY: 1244 122.4259 1312.2429 2916.2241 482.8092 -37.0782 -1410.1648 0.0000 25395.8914 0.0000 28782.3504 0.0000 28782.3504 28782.3504 0.0000 LINE MINIMIZER BRACKET: DX 0.000377826 2.08835e-06 DU -0.535146 9.17002e-06 DUDX -2829.54 -3.63764 11.9867 PRESSURE: 1245 0 0 0 0 0 0 0 0 0 GPRESSURE: 1245 0 0 0 0 0 0 0 0 0 ENERGY: 1245 122.4257 1312.2447 2916.2228 482.8074 -37.0782 -1410.1652 0.0000 25395.8932 0.0000 28782.3504 0.0000 28782.3504 28782.3504 0.0000 LINE MINIMIZER BRACKET: DX 4.73097e-07 1.61526e-06 DU -5.4404e-05 6.35741e-05 DUDX -3.63764 -0.0979383 11.9867 LINE MINIMIZER REDUCING GRADIENT FROM 2249.95 TO 2.24995 PRESSURE: 1246 0 0 0 0 0 0 0 0 0 GPRESSURE: 1246 0 0 0 0 0 0 0 0 0 ENERGY: 1246 125.3805 1312.0624 2929.7128 485.0171 -37.0693 -1408.8712 0.0000 25393.0795 0.0000 28799.3117 0.0000 28799.3117 28799.3117 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00307342 DU 0 16.9613 DUDX -2249.95 -2249.95 13322.7 PRESSURE: 1247 0 0 0 0 0 0 0 0 0 GPRESSURE: 1247 0 0 0 0 0 0 0 0 0 ENERGY: 1247 122.3864 1311.9050 2916.2077 482.9586 -37.0772 -1410.0068 0.0000 25395.4741 0.0000 28781.8478 0.0000 28781.8478 28781.8478 0.0000 LINE MINIMIZER BRACKET: DX 0.000445061 0.00262836 DU -0.502576 17.4639 DUDX -2249.95 -7.75 13322.7 PRESSURE: 1248 0 0 0 0 0 0 0 0 0 GPRESSURE: 1248 0 0 0 0 0 0 0 0 0 ENERGY: 1248 122.4359 1311.7543 2916.5120 483.0747 -37.0766 -1409.9087 0.0000 25395.2284 0.0000 28782.0200 0.0000 28782.0200 28782.0200 0.0000 LINE MINIMIZER BRACKET: DX 0.000445061 0.000262836 DU -0.502576 0.172234 DUDX -2249.95 -7.75 1318.35 PRESSURE: 1249 0 0 0 0 0 0 0 0 0 GPRESSURE: 1249 0 0 0 0 0 0 0 0 0 ENERGY: 1249 122.3889 1311.8883 2916.2277 482.9693 -37.0772 -1409.9971 0.0000 25395.4495 0.0000 28781.8494 0.0000 28781.8494 28781.8494 0.0000 LINE MINIMIZER BRACKET: DX 0.000445061 2.62836e-05 DU -0.502576 0.00160332 DUDX -2249.95 -7.75 124.792 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 122.3866 1311.9033 2916.2096 482.9597 -37.0772 -1410.0058 0.0000 25395.4717 0.0000 28781.8479 0.0000 28781.8479 28781.8479 0.0000 LINE MINIMIZER BRACKET: DX 0.000445061 2.62836e-06 DU -0.502576 7.48019e-05 DUDX -2249.95 -7.75 5.50361 PRESSURE: 1251 0 0 0 0 0 0 0 0 0 GPRESSURE: 1251 0 0 0 0 0 0 0 0 0 ENERGY: 1251 122.3864 1311.9048 2916.2079 482.9587 -37.0772 -1410.0067 0.0000 25395.4739 0.0000 28781.8479 0.0000 28781.8479 28781.8479 0.0000 LINE MINIMIZER BRACKET: DX 0.000445061 2.81277e-07 DU -0.502576 8.15722e-05 DUDX -2249.95 -7.75 -6.33159 PRESSURE: 1252 0 0 0 0 0 0 0 0 0 GPRESSURE: 1252 0 0 0 0 0 0 0 0 0 ENERGY: 1252 122.3864 1311.9050 2916.2077 482.9586 -37.0772 -1410.0068 0.0000 25395.4741 0.0000 28781.8478 0.0000 28781.8478 28781.8478 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2467.39 TO 2.46739 PRESSURE: 1253 0 0 0 0 0 0 0 0 0 GPRESSURE: 1253 0 0 0 0 0 0 0 0 0 ENERGY: 1253 125.0166 1310.5596 2927.1540 485.7382 -37.0960 -1408.5358 0.0000 25392.7306 0.0000 28795.5672 0.0000 28795.5672 28795.5672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00273382 DU 0 13.7194 DUDX -2467.39 -2467.39 12528.9 PRESSURE: 1254 0 0 0 0 0 0 0 0 0 GPRESSURE: 1254 0 0 0 0 0 0 0 0 0 ENERGY: 1254 122.3048 1311.3461 2916.2407 483.2637 -37.0807 -1409.7932 0.0000 25395.0094 0.0000 28781.2907 0.0000 28781.2907 28781.2907 0.0000 LINE MINIMIZER BRACKET: DX 0.000450548 0.00228327 DU -0.557046 14.2764 DUDX -2467.39 -5.40315 12528.9 PRESSURE: 1255 0 0 0 0 0 0 0 0 0 GPRESSURE: 1255 0 0 0 0 0 0 0 0 0 ENERGY: 1255 122.3399 1311.1136 2916.5244 483.4413 -37.0823 -1409.6807 0.0000 25394.7756 0.0000 28781.4320 0.0000 28781.4320 28781.4320 0.0000 LINE MINIMIZER BRACKET: DX 0.000450548 0.000228327 DU -0.557046 0.141208 DUDX -2467.39 -5.40315 1243.44 PRESSURE: 1256 0 0 0 0 0 0 0 0 0 GPRESSURE: 1256 0 0 0 0 0 0 0 0 0 ENERGY: 1256 122.3060 1311.3213 2916.2610 483.2807 -37.0808 -1409.7821 0.0000 25394.9860 0.0000 28781.2920 0.0000 28781.2920 28781.2920 0.0000 LINE MINIMIZER BRACKET: DX 0.000450548 2.28327e-05 DU -0.557046 0.00130433 DUDX -2467.39 -5.40315 119.445 PRESSURE: 1257 0 0 0 0 0 0 0 0 0 GPRESSURE: 1257 0 0 0 0 0 0 0 0 0 ENERGY: 1257 122.3049 1311.3436 2916.2426 483.2654 -37.0807 -1409.7921 0.0000 25395.0071 0.0000 28781.2907 0.0000 28781.2907 28781.2907 0.0000 LINE MINIMIZER BRACKET: DX 2.28327e-06 2.05495e-05 DU -1.07773e-05 0.0013151 DUDX -5.40315 7.0813 119.445 PRESSURE: 1258 0 0 0 0 0 0 0 0 0 GPRESSURE: 1258 0 0 0 0 0 0 0 0 0 ENERGY: 1258 122.3048 1311.3443 2916.2420 483.2649 -37.0807 -1409.7924 0.0000 25395.0077 0.0000 28781.2907 0.0000 28781.2907 28781.2907 0.0000 LINE MINIMIZER BRACKET: DX 1.59825e-06 6.85025e-07 DU -4.78453e-05 3.70679e-05 DUDX -5.40315 3.33576 7.0813 PRESSURE: 1259 0 0 0 0 0 0 0 0 0 GPRESSURE: 1259 0 0 0 0 0 0 0 0 0 ENERGY: 1259 122.3048 1311.3445 2916.2419 483.2647 -37.0807 -1409.7925 0.0000 25395.0079 0.0000 28781.2907 0.0000 28781.2907 28781.2907 0.0000 LINE MINIMIZER BRACKET: DX 1.43842e-06 1.59825e-07 DU -6.68607e-05 1.90155e-05 DUDX -5.40315 2.46183 3.33576 LINE MINIMIZER REDUCING GRADIENT FROM 2368.69 TO 2.36869 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 124.4345 1311.5502 2928.0882 483.6532 -37.0728 -1408.3395 0.0000 25392.2887 0.0000 28794.6025 0.0000 28794.6025 28794.6025 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00275654 DU 0 13.3118 DUDX -2368.69 -2368.69 12025.2 PRESSURE: 1261 0 0 0 0 0 0 0 0 0 GPRESSURE: 1261 0 0 0 0 0 0 0 0 0 ENERGY: 1261 122.1736 1311.0509 2916.4706 483.1710 -37.0797 -1409.5807 0.0000 25394.5481 0.0000 28780.7539 0.0000 28780.7539 28780.7539 0.0000 LINE MINIMIZER BRACKET: DX 0.000453564 0.00230297 DU -0.536799 13.8486 DUDX -2368.69 1.48689 12025.2 LINE MINIMIZER REDUCING GRADIENT FROM 2258.86 TO 2.25886 PRESSURE: 1262 0 0 0 0 0 0 0 0 0 GPRESSURE: 1262 0 0 0 0 0 0 0 0 0 ENERGY: 1262 124.5292 1309.1204 2929.3800 486.4267 -37.0862 -1407.8828 0.0000 25391.9409 0.0000 28796.4282 0.0000 28796.4282 28796.4282 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028285 DU 0 15.6743 DUDX -2258.86 -2258.86 13327.9 PRESSURE: 1263 0 0 0 0 0 0 0 0 0 GPRESSURE: 1263 0 0 0 0 0 0 0 0 0 ENERGY: 1263 122.1098 1310.4860 2916.4853 483.4911 -37.0809 -1409.3587 0.0000 25394.1595 0.0000 28780.2921 0.0000 28780.2921 28780.2921 0.0000 LINE MINIMIZER BRACKET: DX 0.000409542 0.00241896 DU -0.461756 16.1361 DUDX -2258.86 3.82447 13327.9 PRESSURE: 1264 0 0 0 0 0 0 0 0 0 GPRESSURE: 1264 0 0 0 0 0 0 0 0 0 ENERGY: 1264 122.1099 1310.5381 2916.4556 483.4568 -37.0808 -1409.3813 0.0000 25394.1982 0.0000 28780.2966 0.0000 28780.2966 28780.2966 0.0000 LINE MINIMIZER BRACKET: DX 4.09542e-05 0.00241896 DU -0.00448722 16.1361 DUDX -222.331 3.82447 13327.9 PRESSURE: 1265 0 0 0 0 0 0 0 0 0 GPRESSURE: 1265 0 0 0 0 0 0 0 0 0 ENERGY: 1265 122.1097 1310.4912 2916.4821 483.4877 -37.0809 -1409.3610 0.0000 25394.1633 0.0000 28780.2921 0.0000 28780.2921 28780.2921 0.0000 LINE MINIMIZER BRACKET: DX 4.09542e-06 0.00241896 DU -2.23891e-05 16.1361 DUDX -18.7901 3.82447 13327.9 PRESSURE: 1266 0 0 0 0 0 0 0 0 0 GPRESSURE: 1266 0 0 0 0 0 0 0 0 0 ENERGY: 1266 122.1098 1310.4870 2916.4846 483.4904 -37.0809 -1409.3592 0.0000 25394.1603 0.0000 28780.2921 0.0000 28780.2921 28780.2921 0.0000 LINE MINIMIZER BRACKET: DX 3.25255e-06 8.4287e-07 DU -3.69795e-05 1.45903e-05 DUDX -18.7901 -0.829759 3.82447 LINE MINIMIZER REDUCING GRADIENT FROM 2253.18 TO 2.25318 PRESSURE: 1267 0 0 0 0 0 0 0 0 0 GPRESSURE: 1267 0 0 0 0 0 0 0 0 0 ENERGY: 1267 124.6098 1311.3068 2927.5858 485.1178 -37.0826 -1408.6317 0.0000 25391.5547 0.0000 28794.4605 0.0000 28794.4605 28794.4605 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00278605 DU 0 14.1684 DUDX -2253.18 -2253.18 12417.9 PRESSURE: 1268 0 0 0 0 0 0 0 0 0 GPRESSURE: 1268 0 0 0 0 0 0 0 0 0 ENERGY: 1268 122.0115 1310.3202 2916.4892 483.5927 -37.0814 -1409.2702 0.0000 25393.7488 0.0000 28779.8108 0.0000 28779.8108 28779.8108 0.0000 LINE MINIMIZER BRACKET: DX 0.000427698 0.00235835 DU -0.48132 14.6498 DUDX -2253.18 2.21788 12417.9 LINE MINIMIZER REDUCING GRADIENT FROM 2159.74 TO 2.15974 PRESSURE: 1269 0 0 0 0 0 0 0 0 0 GPRESSURE: 1269 0 0 0 0 0 0 0 0 0 ENERGY: 1269 124.7791 1308.6346 2928.7711 486.0850 -37.0891 -1408.9322 0.0000 25391.2448 0.0000 28793.4933 0.0000 28793.4933 28793.4933 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00279822 DU 0 13.6825 DUDX -2159.74 -2159.74 11957.7 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 121.9823 1309.7964 2916.7150 483.8233 -37.0828 -1409.2415 0.0000 25393.3543 0.0000 28779.3470 0.0000 28779.3470 28779.3470 0.0000 LINE MINIMIZER BRACKET: DX 0.000428643 0.00236958 DU -0.463761 14.1463 DUDX -2159.74 -3.80088 11957.7 PRESSURE: 1271 0 0 0 0 0 0 0 0 0 GPRESSURE: 1271 0 0 0 0 0 0 0 0 0 ENERGY: 1271 122.0359 1309.5481 2917.0968 483.9743 -37.0836 -1409.2221 0.0000 25393.1380 0.0000 28779.4875 0.0000 28779.4875 28779.4875 0.0000 LINE MINIMIZER BRACKET: DX 0.000428643 0.000236958 DU -0.463761 0.140433 DUDX -2159.74 -3.80088 1188.83 PRESSURE: 1272 0 0 0 0 0 0 0 0 0 GPRESSURE: 1272 0 0 0 0 0 0 0 0 0 ENERGY: 1272 121.9854 1309.7703 2916.7449 483.8377 -37.0829 -1409.2397 0.0000 25393.3327 0.0000 28779.3484 0.0000 28779.3484 28779.3484 0.0000 LINE MINIMIZER BRACKET: DX 0.000428643 2.36958e-05 DU -0.463761 0.00133555 DUDX -2159.74 -3.80088 115.434 PRESSURE: 1273 0 0 0 0 0 0 0 0 0 GPRESSURE: 1273 0 0 0 0 0 0 0 0 0 ENERGY: 1273 121.9825 1309.7938 2916.7179 483.8248 -37.0828 -1409.2413 0.0000 25393.3522 0.0000 28779.3470 0.0000 28779.3470 28779.3470 0.0000 LINE MINIMIZER BRACKET: DX 0.000428643 2.36958e-06 DU -0.463761 3.04194e-06 DUDX -2159.74 -3.80088 8.12249 LINE MINIMIZER REDUCING GRADIENT FROM 1910.9 TO 1.9109 PRESSURE: 1274 0 0 0 0 0 0 0 0 0 GPRESSURE: 1274 0 0 0 0 0 0 0 0 0 ENERGY: 1274 123.6540 1311.7856 2927.9189 483.7196 -37.0688 -1408.8722 0.0000 25391.0166 0.0000 28792.1537 0.0000 28792.1537 28792.1537 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00304511 DU 0 12.8067 DUDX -1910.9 -1910.9 10344.5 PRESSURE: 1275 0 0 0 0 0 0 0 0 0 GPRESSURE: 1275 0 0 0 0 0 0 0 0 0 ENERGY: 1275 121.8467 1309.8482 2916.8344 483.6704 -37.0809 -1409.2044 0.0000 25392.9769 0.0000 28778.8913 0.0000 28778.8913 28778.8913 0.0000 LINE MINIMIZER BRACKET: DX 0.000475668 0.00256944 DU -0.45572 13.2624 DUDX -1910.9 -4.9491 10344.5 PRESSURE: 1276 0 0 0 0 0 0 0 0 0 GPRESSURE: 1276 0 0 0 0 0 0 0 0 0 ENERGY: 1276 121.8335 1309.9172 2917.1488 483.6083 -37.0798 -1409.1813 0.0000 25392.7758 0.0000 28779.0224 0.0000 28779.0224 28779.0224 0.0000 LINE MINIMIZER BRACKET: DX 0.000475668 0.000256944 DU -0.45572 0.131113 DUDX -1910.9 -4.9491 1025.75 PRESSURE: 1277 0 0 0 0 0 0 0 0 0 GPRESSURE: 1277 0 0 0 0 0 0 0 0 0 ENERGY: 1277 121.8434 1309.8539 2916.8579 483.6635 -37.0808 -1409.2022 0.0000 25392.9567 0.0000 28778.8925 0.0000 28778.8925 28778.8925 0.0000 LINE MINIMIZER BRACKET: DX 0.000475668 2.56944e-05 DU -0.45572 0.00114257 DUDX -1910.9 -4.9491 98.0832 PRESSURE: 1278 0 0 0 0 0 0 0 0 0 GPRESSURE: 1278 0 0 0 0 0 0 0 0 0 ENERGY: 1278 121.8463 1309.8488 2916.8367 483.6697 -37.0809 -1409.2042 0.0000 25392.9749 0.0000 28778.8913 0.0000 28778.8913 28778.8913 0.0000 LINE MINIMIZER BRACKET: DX 2.56944e-06 2.3125e-05 DU -2.52995e-05 0.00116787 DUDX -4.9491 5.35377 98.0832 PRESSURE: 1279 0 0 0 0 0 0 0 0 0 GPRESSURE: 1279 0 0 0 0 0 0 0 0 0 ENERGY: 1279 121.8464 1309.8487 2916.8363 483.6698 -37.0809 -1409.2042 0.0000 25392.9752 0.0000 28778.8913 0.0000 28778.8913 28778.8913 0.0000 LINE MINIMIZER BRACKET: DX 4.52504e-07 2.3125e-05 DU -2.08248e-05 0.00116787 DUDX 3.53923 5.35377 98.0832 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 121.8463 1309.8488 2916.8367 483.6697 -37.0809 -1409.2042 0.0000 25392.9749 0.0000 28778.8913 0.0000 28778.8913 28778.8913 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2418.07 TO 2.41807 PRESSURE: 1281 0 0 0 0 0 0 0 0 0 GPRESSURE: 1281 0 0 0 0 0 0 0 0 0 ENERGY: 1281 123.0870 1309.2990 2925.6391 486.5569 -37.0692 -1409.7894 0.0000 25390.7213 0.0000 28788.4447 0.0000 28788.4447 28788.4447 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235197 DU 0 9.55341 DUDX -2418.07 -2418.07 10556.7 PRESSURE: 1282 0 0 0 0 0 0 0 0 0 GPRESSURE: 1282 0 0 0 0 0 0 0 0 0 ENERGY: 1282 121.6643 1309.4790 2917.0085 484.0809 -37.0790 -1409.3366 0.0000 25392.5427 0.0000 28778.3599 0.0000 28778.3599 28778.3599 0.0000 LINE MINIMIZER BRACKET: DX 0.000438833 0.00191314 DU -0.531411 10.0848 DUDX -2418.07 -3.38374 10556.7 PRESSURE: 1283 0 0 0 0 0 0 0 0 0 GPRESSURE: 1283 0 0 0 0 0 0 0 0 0 ENERGY: 1283 121.6438 1309.3561 2917.2948 484.2785 -37.0781 -1409.3910 0.0000 25392.3559 0.0000 28778.4600 0.0000 28778.4600 28778.4600 0.0000 LINE MINIMIZER BRACKET: DX 0.000438833 0.000191314 DU -0.531411 0.100095 DUDX -2418.07 -3.38374 1049.98 PRESSURE: 1284 0 0 0 0 0 0 0 0 0 GPRESSURE: 1284 0 0 0 0 0 0 0 0 0 ENERGY: 1284 121.6607 1309.4657 2917.0314 484.1002 -37.0789 -1409.3421 0.0000 25392.5240 0.0000 28778.3609 0.0000 28778.3609 28778.3609 0.0000 LINE MINIMIZER BRACKET: DX 0.000438833 1.91314e-05 DU -0.531411 0.000990866 DUDX -2418.07 -3.38374 101.933 PRESSURE: 1285 0 0 0 0 0 0 0 0 0 GPRESSURE: 1285 0 0 0 0 0 0 0 0 0 ENERGY: 1285 121.6639 1309.4776 2917.0107 484.0828 -37.0790 -1409.3371 0.0000 25392.5408 0.0000 28778.3599 0.0000 28778.3599 28778.3599 0.0000 LINE MINIMIZER BRACKET: DX 0.000438833 1.91314e-06 DU -0.531411 1.28079e-05 DUDX -2418.07 -3.38374 7.14779 PRESSURE: 1286 0 0 0 0 0 0 0 0 0 GPRESSURE: 1286 0 0 0 0 0 0 0 0 0 ENERGY: 1286 121.6643 1309.4788 2917.0089 484.0812 -37.0790 -1409.3367 0.0000 25392.5425 0.0000 28778.3600 0.0000 28778.3600 28778.3600 0.0000 LINE MINIMIZER BRACKET: DX 0.000438833 3.21158e-07 DU -0.531411 9.29747e-05 DUDX -2418.07 -3.38374 -1.61578 PRESSURE: 1287 0 0 0 0 0 0 0 0 0 GPRESSURE: 1287 0 0 0 0 0 0 0 0 0 ENERGY: 1287 121.6643 1309.4790 2917.0085 484.0809 -37.0790 -1409.3366 0.0000 25392.5427 0.0000 28778.3599 0.0000 28778.3599 28778.3599 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2405.19 TO 2.40519 PRESSURE: 1288 0 0 0 0 0 0 0 0 0 GPRESSURE: 1288 0 0 0 0 0 0 0 0 0 ENERGY: 1288 122.7695 1310.3234 2926.2691 484.5046 -37.0656 -1408.9708 0.0000 25390.4596 0.0000 28788.2898 0.0000 28788.2898 28788.2898 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023248 DU 0 9.92994 DUDX -2405.19 -2405.19 10958.9 PRESSURE: 1289 0 0 0 0 0 0 0 0 0 GPRESSURE: 1289 0 0 0 0 0 0 0 0 0 ENERGY: 1289 121.5011 1309.3861 2917.1538 484.0290 -37.0768 -1409.2939 0.0000 25392.1565 0.0000 28777.8558 0.0000 28777.8558 28777.8558 0.0000 LINE MINIMIZER BRACKET: DX 0.000418751 0.00190605 DU -0.504049 10.434 DUDX -2405.19 -2.30324 10958.9 LINE MINIMIZER REDUCING GRADIENT FROM 2209.35 TO 2.20935 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 123.6205 1308.1981 2926.3306 486.3311 -37.0694 -1409.8180 0.0000 25390.2376 0.0000 28787.8303 0.0000 28787.8303 28787.8303 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00247672 DU 0 9.97451 DUDX -2209.35 -2209.35 10256.6 PRESSURE: 1291 0 0 0 0 0 0 0 0 0 GPRESSURE: 1291 0 0 0 0 0 0 0 0 0 ENERGY: 1291 121.4791 1308.9248 2917.3373 484.3101 -37.0758 -1409.4097 0.0000 25391.8061 0.0000 28777.3719 0.0000 28777.3719 28777.3719 0.0000 LINE MINIMIZER BRACKET: DX 0.00043869 0.00203803 DU -0.483954 10.4585 DUDX -2209.35 2.37414 10256.6 PRESSURE: 1292 0 0 0 0 0 0 0 0 0 GPRESSURE: 1292 0 0 0 0 0 0 0 0 0 ENERGY: 1292 121.4736 1308.9660 2917.2910 484.2795 -37.0759 -1409.3986 0.0000 25391.8408 0.0000 28777.3765 0.0000 28777.3765 28777.3765 0.0000 LINE MINIMIZER BRACKET: DX 4.3869e-05 0.00203803 DU -0.00463973 10.4585 DUDX -218.705 2.37414 10256.6 PRESSURE: 1293 0 0 0 0 0 0 0 0 0 GPRESSURE: 1293 0 0 0 0 0 0 0 0 0 ENERGY: 1293 121.4785 1308.9288 2917.3324 484.3070 -37.0758 -1409.4086 0.0000 25391.8096 0.0000 28777.3719 0.0000 28777.3719 28777.3719 0.0000 LINE MINIMIZER BRACKET: DX 4.3869e-06 0.00203803 DU -5.94777e-05 10.4585 DUDX -19.7328 2.37414 10256.6 PRESSURE: 1294 0 0 0 0 0 0 0 0 0 GPRESSURE: 1294 0 0 0 0 0 0 0 0 0 ENERGY: 1294 121.4790 1308.9252 2917.3368 484.3098 -37.0758 -1409.4096 0.0000 25391.8064 0.0000 28777.3718 0.0000 28777.3718 28777.3718 0.0000 LINE MINIMIZER BRACKET: DX 3.94821e-06 4.3869e-07 DU -8.31817e-05 2.3704e-05 DUDX -19.7328 0.163466 2.37414 LINE MINIMIZER REDUCING GRADIENT FROM 2221.93 TO 2.22193 PRESSURE: 1295 0 0 0 0 0 0 0 0 0 GPRESSURE: 1295 0 0 0 0 0 0 0 0 0 ENERGY: 1295 123.8025 1308.2569 2926.5193 484.7356 -37.0675 -1409.5629 0.0000 25390.1142 0.0000 28786.7980 0.0000 28786.7980 28786.7980 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00241169 DU 0 9.42617 DUDX -2221.93 -2221.93 10042.7 PRESSURE: 1296 0 0 0 0 0 0 0 0 0 GPRESSURE: 1296 0 0 0 0 0 0 0 0 0 ENERGY: 1296 121.5495 1308.5748 2917.5413 484.2656 -37.0745 -1409.4598 0.0000 25391.4892 0.0000 28776.8862 0.0000 28776.8862 28776.8862 0.0000 LINE MINIMIZER BRACKET: DX 0.000437048 0.00197464 DU -0.48563 9.9118 DUDX -2221.93 -0.510135 10042.7 LINE MINIMIZER REDUCING GRADIENT FROM 2381.98 TO 2.38198 PRESSURE: 1297 0 0 0 0 0 0 0 0 0 GPRESSURE: 1297 0 0 0 0 0 0 0 0 0 ENERGY: 1297 123.5895 1309.3183 2924.3540 484.8714 -37.0815 -1410.4968 0.0000 25389.9802 0.0000 28784.5351 0.0000 28784.5351 28784.5351 0.0000 LINE MINIMIZER BRACKET: DX 0 0.002211 DU 0 7.64886 DUDX -2381.98 -2381.98 9295.16 PRESSURE: 1298 0 0 0 0 0 0 0 0 0 GPRESSURE: 1298 0 0 0 0 0 0 0 0 0 ENERGY: 1298 121.5879 1308.4944 2917.5912 484.2766 -37.0762 -1409.6944 0.0000 25391.1702 0.0000 28776.3497 0.0000 28776.3497 28776.3497 0.0000 LINE MINIMIZER BRACKET: DX 0.000450793 0.00176021 DU -0.536516 8.18538 DUDX -2381.98 1.45496 9295.16 LINE MINIMIZER REDUCING GRADIENT FROM 2599.47 TO 2.59947 PRESSURE: 1299 0 0 0 0 0 0 0 0 0 GPRESSURE: 1299 0 0 0 0 0 0 0 0 0 ENERGY: 1299 123.2485 1308.5941 2923.9948 485.6873 -37.0916 -1410.4996 0.0000 25389.8651 0.0000 28783.7987 0.0000 28783.7987 28783.7987 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0019939 DU 0 7.44899 DUDX -2599.47 -2599.47 10095.1 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 121.6312 1308.3039 2917.4977 484.4530 -37.0796 -1409.8808 0.0000 25390.8911 0.0000 28775.8164 0.0000 28775.8164 28775.8164 0.0000 LINE MINIMIZER BRACKET: DX 0.00040906 0.00158484 DU -0.533268 7.98226 DUDX -2599.47 -6.73422 10095.1 PRESSURE: 1301 0 0 0 0 0 0 0 0 0 GPRESSURE: 1301 0 0 0 0 0 0 0 0 0 ENERGY: 1301 121.6887 1308.2594 2917.6564 484.5370 -37.0809 -1409.9501 0.0000 25390.7846 0.0000 28775.8951 0.0000 28775.8951 28775.8951 0.0000 LINE MINIMIZER BRACKET: DX 0.00040906 0.000158484 DU -0.533268 0.0787106 DUDX -2599.47 -6.73422 999.397 PRESSURE: 1302 0 0 0 0 0 0 0 0 0 GPRESSURE: 1302 0 0 0 0 0 0 0 0 0 ENERGY: 1302 121.6359 1308.2987 2917.5087 484.4610 -37.0798 -1409.8878 0.0000 25390.8804 0.0000 28775.8171 0.0000 28775.8171 28775.8171 0.0000 LINE MINIMIZER BRACKET: DX 0.00040906 1.58484e-05 DU -0.533268 0.000681414 DUDX -2599.47 -6.73422 93.8379 PRESSURE: 1303 0 0 0 0 0 0 0 0 0 GPRESSURE: 1303 0 0 0 0 0 0 0 0 0 ENERGY: 1303 121.6316 1308.3034 2917.4987 484.4538 -37.0797 -1409.8815 0.0000 25390.8900 0.0000 28775.8164 0.0000 28775.8164 28775.8164 0.0000 LINE MINIMIZER BRACKET: DX 1.58484e-06 1.42636e-05 DU -3.40772e-05 0.000715491 DUDX -6.73422 3.32249 93.8379 PRESSURE: 1304 0 0 0 0 0 0 0 0 0 GPRESSURE: 1304 0 0 0 0 0 0 0 0 0 ENERGY: 1304 121.6316 1308.3034 2917.4986 484.4537 -37.0796 -1409.8814 0.0000 25390.8901 0.0000 28775.8164 0.0000 28775.8164 28775.8164 0.0000 LINE MINIMIZER BRACKET: DX 1.42636e-06 1.58484e-07 DU -4.68562e-05 1.27789e-05 DUDX -6.73422 2.31697 3.32249 LINE MINIMIZER REDUCING GRADIENT FROM 2730.51 TO 2.73051 PRESSURE: 1305 0 0 0 0 0 0 0 0 0 GPRESSURE: 1305 0 0 0 0 0 0 0 0 0 ENERGY: 1305 123.1848 1308.3302 2923.2026 485.5991 -37.0796 -1411.1101 0.0000 25389.6784 0.0000 28781.8054 0.0000 28781.8054 28781.8054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00187262 DU 0 5.98906 DUDX -2730.51 -2730.51 9113.9 PRESSURE: 1306 0 0 0 0 0 0 0 0 0 GPRESSURE: 1306 0 0 0 0 0 0 0 0 0 ENERGY: 1306 121.6481 1308.0762 2917.5607 484.6115 -37.0799 -1410.1870 0.0000 25390.5990 0.0000 28775.2285 0.0000 28775.2285 28775.2285 0.0000 LINE MINIMIZER BRACKET: DX 0.000431223 0.0014414 DU -0.587859 6.57692 DUDX -2730.51 3.49955 9113.9 PRESSURE: 1307 0 0 0 0 0 0 0 0 0 GPRESSURE: 1307 0 0 0 0 0 0 0 0 0 ENERGY: 1307 121.6373 1308.0926 2917.5206 484.5929 -37.0799 -1410.1571 0.0000 25390.6277 0.0000 28775.2342 0.0000 28775.2342 28775.2342 0.0000 LINE MINIMIZER BRACKET: DX 4.31223e-05 0.0014414 DU -0.00564025 6.57692 DUDX -269.82 3.49955 9113.9 PRESSURE: 1308 0 0 0 0 0 0 0 0 0 GPRESSURE: 1308 0 0 0 0 0 0 0 0 0 ENERGY: 1308 121.6469 1308.0777 2917.5563 484.6096 -37.0799 -1410.1840 0.0000 25390.6018 0.0000 28775.2285 0.0000 28775.2285 28775.2285 0.0000 LINE MINIMIZER BRACKET: DX 3.881e-05 4.31223e-06 DU -0.00566965 2.94009e-05 DUDX -269.82 -23.8313 3.49955 PRESSURE: 1309 0 0 0 0 0 0 0 0 0 GPRESSURE: 1309 0 0 0 0 0 0 0 0 0 ENERGY: 1309 121.6474 1308.0771 2917.5580 484.6103 -37.0799 -1410.1852 0.0000 25390.6007 0.0000 28775.2285 0.0000 28775.2285 28775.2285 0.0000 LINE MINIMIZER BRACKET: DX 1.67648e-06 2.63575e-06 DU -2.24328e-05 5.18337e-05 DUDX -23.8313 -13.2059 3.49955 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 121.6475 1308.0769 2917.5586 484.6106 -37.0799 -1410.1856 0.0000 25390.6004 0.0000 28775.2285 0.0000 28775.2285 28775.2285 0.0000 LINE MINIMIZER BRACKET: DX 1.67648e-06 5.29445e-07 DU -2.24328e-05 4.78799e-05 DUDX -23.8313 -13.2059 -9.85022 PRESSURE: 1311 0 0 0 0 0 0 0 0 0 GPRESSURE: 1311 0 0 0 0 0 0 0 0 0 ENERGY: 1311 121.6474 1308.0771 2917.5580 484.6103 -37.0799 -1410.1852 0.0000 25390.6007 0.0000 28775.2285 0.0000 28775.2285 28775.2285 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2747.43 TO 2.74743 PRESSURE: 1312 0 0 0 0 0 0 0 0 0 GPRESSURE: 1312 0 0 0 0 0 0 0 0 0 ENERGY: 1312 123.5443 1308.3042 2925.5901 484.0544 -37.0903 -1410.9781 0.0000 25389.4089 0.0000 28782.8336 0.0000 28782.8336 28782.8336 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00184997 DU 0 7.60512 DUDX -2747.43 -2747.43 10984.6 PRESSURE: 1313 0 0 0 0 0 0 0 0 0 GPRESSURE: 1313 0 0 0 0 0 0 0 0 0 ENERGY: 1313 121.7272 1307.9054 2917.7996 484.3836 -37.0823 -1410.3661 0.0000 25390.3512 0.0000 28774.7186 0.0000 28774.7186 28774.7186 0.0000 LINE MINIMIZER BRACKET: DX 0.000370543 0.00147942 DU -0.509843 8.11497 DUDX -2747.43 -4.38887 10984.6 PRESSURE: 1314 0 0 0 0 0 0 0 0 0 GPRESSURE: 1314 0 0 0 0 0 0 0 0 0 ENERGY: 1314 121.8011 1307.8673 2918.0870 484.3092 -37.0832 -1410.4353 0.0000 25390.2530 0.0000 28774.7991 0.0000 28774.7991 28774.7991 0.0000 LINE MINIMIZER BRACKET: DX 0.000370543 0.000147942 DU -0.509843 0.080419 DUDX -2747.43 -4.38887 1091.89 PRESSURE: 1315 0 0 0 0 0 0 0 0 0 GPRESSURE: 1315 0 0 0 0 0 0 0 0 0 ENERGY: 1315 121.7335 1307.9009 2917.8235 484.3757 -37.0823 -1410.3731 0.0000 25390.3412 0.0000 28774.7193 0.0000 28774.7193 28774.7193 0.0000 LINE MINIMIZER BRACKET: DX 0.000370543 1.47942e-05 DU -0.509843 0.000672518 DUDX -2747.43 -4.38887 105.213 PRESSURE: 1316 0 0 0 0 0 0 0 0 0 GPRESSURE: 1316 0 0 0 0 0 0 0 0 0 ENERGY: 1316 121.7279 1307.9050 2917.8020 484.3828 -37.0823 -1410.3668 0.0000 25390.3501 0.0000 28774.7186 0.0000 28774.7186 28774.7186 0.0000 LINE MINIMIZER BRACKET: DX 1.47942e-06 1.33148e-05 DU -8.22464e-05 0.000754764 DUDX -4.38887 6.571 105.213 PRESSURE: 1317 0 0 0 0 0 0 0 0 0 GPRESSURE: 1317 0 0 0 0 0 0 0 0 0 ENERGY: 1317 121.7278 1307.9050 2917.8017 484.3828 -37.0823 -1410.3668 0.0000 25390.3502 0.0000 28774.7186 0.0000 28774.7186 28774.7186 0.0000 LINE MINIMIZER BRACKET: DX 1.47942e-07 1.33148e-05 DU -2.56903e-05 0.000754764 DUDX 5.47482 6.571 105.213 PRESSURE: 1318 0 0 0 0 0 0 0 0 0 GPRESSURE: 1318 0 0 0 0 0 0 0 0 0 ENERGY: 1318 121.7279 1307.9050 2917.8020 484.3828 -37.0823 -1410.3668 0.0000 25390.3501 0.0000 28774.7186 0.0000 28774.7186 28774.7186 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 2276.26 TO 2.27626 PRESSURE: 1319 0 0 0 0 0 0 0 0 0 GPRESSURE: 1319 0 0 0 0 0 0 0 0 0 ENERGY: 1319 123.7979 1306.8684 2926.1376 486.3729 -37.0822 -1411.3497 0.0000 25389.0497 0.0000 28783.7947 0.0000 28783.7947 28783.7947 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00219099 DU 0 9.07618 DUDX -2276.26 -2276.26 10531.5 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 121.7895 1307.4949 2917.9082 484.6201 -37.0825 -1410.5619 0.0000 25390.1096 0.0000 28774.2779 0.0000 28774.2779 28774.2779 0.0000 LINE MINIMIZER BRACKET: DX 0.00038849 0.0018025 DU -0.440666 9.51684 DUDX -2276.26 7.08234 10531.5 PRESSURE: 1321 0 0 0 0 0 0 0 0 0 GPRESSURE: 1321 0 0 0 0 0 0 0 0 0 ENERGY: 1321 121.7774 1307.5315 2917.8708 484.5941 -37.0825 -1410.5428 0.0000 25390.1334 0.0000 28774.2820 0.0000 28774.2820 28774.2820 0.0000 LINE MINIMIZER BRACKET: DX 3.8849e-05 0.0018025 DU -0.00411419 9.51684 DUDX -221.093 7.08234 10531.5 PRESSURE: 1322 0 0 0 0 0 0 0 0 0 GPRESSURE: 1322 0 0 0 0 0 0 0 0 0 ENERGY: 1322 121.7882 1307.4985 2917.9042 484.6175 -37.0825 -1410.5600 0.0000 25390.1120 0.0000 28774.2779 0.0000 28774.2779 28774.2779 0.0000 LINE MINIMIZER BRACKET: DX 3.8849e-06 0.0018025 DU -4.46579e-05 9.51684 DUDX -15.7333 7.08234 10531.5 PRESSURE: 1323 0 0 0 0 0 0 0 0 0 GPRESSURE: 1323 0 0 0 0 0 0 0 0 0 ENERGY: 1323 121.7892 1307.4955 2917.9074 484.6196 -37.0825 -1410.5615 0.0000 25390.1100 0.0000 28774.2778 0.0000 28774.2778 28774.2778 0.0000 LINE MINIMIZER BRACKET: DX 3.14438e-06 7.40521e-07 DU -9.94496e-05 5.47917e-05 DUDX -15.7333 2.73352 7.08234 PRESSURE: 1324 0 0 0 0 0 0 0 0 0 GPRESSURE: 1324 0 0 0 0 0 0 0 0 0 ENERGY: 1324 121.7891 1307.4958 2917.9071 484.6194 -37.0825 -1410.5614 0.0000 25390.1102 0.0000 28774.2778 0.0000 28774.2778 28774.2778 0.0000 LINE MINIMIZER BRACKET: DX 2.82994e-06 3.14438e-07 DU -0.000131528 3.2078e-05 DUDX -15.7333 0.886762 2.73352 LINE MINIMIZER REDUCING GRADIENT FROM 2129.79 TO 2.12979 PRESSURE: 1325 0 0 0 0 0 0 0 0 0 GPRESSURE: 1325 0 0 0 0 0 0 0 0 0 ENERGY: 1325 124.0289 1309.9872 2926.1044 484.2020 -37.1013 -1411.8135 0.0000 25388.7852 0.0000 28784.1929 0.0000 28784.1929 28784.1929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0023237 DU 0 9.91512 DUDX -2129.79 -2129.79 10666.2 PRESSURE: 1326 0 0 0 0 0 0 0 0 0 GPRESSURE: 1326 0 0 0 0 0 0 0 0 0 ENERGY: 1326 121.7753 1307.6748 2917.9750 484.4365 -37.0858 -1410.7903 0.0000 25389.8803 0.0000 28773.8659 0.0000 28773.8659 28773.8659 0.0000 LINE MINIMIZER BRACKET: DX 0.000386837 0.00193686 DU -0.411946 10.3271 DUDX -2129.79 -0.250166 10666.2 LINE MINIMIZER REDUCING GRADIENT FROM 1516.87 TO 1.51687 PRESSURE: 1327 0 0 0 0 0 0 0 0 0 GPRESSURE: 1327 0 0 0 0 0 0 0 0 0 ENERGY: 1327 124.1834 1309.8880 2928.9363 486.7801 -37.0979 -1412.2180 0.0000 25388.4601 0.0000 28788.9320 0.0000 28788.9320 28788.9320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323326 DU 0 15.0661 DUDX -1516.87 -1516.87 10837.4 PRESSURE: 1328 0 0 0 0 0 0 0 0 0 GPRESSURE: 1328 0 0 0 0 0 0 0 0 0 ENERGY: 1328 121.7424 1307.7418 2917.8548 484.5983 -37.0875 -1410.9839 0.0000 25389.6987 0.0000 28773.5647 0.0000 28773.5647 28773.5647 0.0000 LINE MINIMIZER BRACKET: DX 0.000397017 0.00283624 DU -0.30118 15.3673 DUDX -1516.87 -0.255533 10837.4 LINE MINIMIZER REDUCING GRADIENT FROM 1434.67 TO 1.43467 PRESSURE: 1329 0 0 0 0 0 0 0 0 0 GPRESSURE: 1329 0 0 0 0 0 0 0 0 0 ENERGY: 1329 124.2481 1309.3188 2929.6918 485.5675 -37.0948 -1412.1958 0.0000 25388.2662 0.0000 28787.8018 0.0000 28787.8018 28787.8018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00339378 DU 0 14.2371 DUDX -1434.67 -1434.67 9831.75 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 121.6762 1307.7101 2918.0041 484.6011 -37.0886 -1411.1576 0.0000 25389.5088 0.0000 28773.2542 0.0000 28773.2542 28773.2542 0.0000 LINE MINIMIZER BRACKET: DX 0.000432432 0.00296135 DU -0.310495 14.5476 DUDX -1434.67 -1.22995 9831.75 LINE MINIMIZER REDUCING GRADIENT FROM 1417.12 TO 1.41712 PRESSURE: 1331 0 0 0 0 0 0 0 0 0 GPRESSURE: 1331 0 0 0 0 0 0 0 0 0 ENERGY: 1331 124.1243 1308.5044 2929.5294 486.7957 -37.0857 -1412.3351 0.0000 25388.0906 0.0000 28787.6236 0.0000 28787.6236 28787.6236 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00342225 DU 0 14.3694 DUDX -1417.12 -1417.12 9819.36 PRESSURE: 1332 0 0 0 0 0 0 0 0 0 GPRESSURE: 1332 0 0 0 0 0 0 0 0 0 ENERGY: 1332 121.6299 1307.5746 2918.0743 484.7605 -37.0884 -1411.3253 0.0000 25389.3227 0.0000 28772.9481 0.0000 28772.9481 28772.9481 0.0000 LINE MINIMIZER BRACKET: DX 0.000431784 0.00299047 DU -0.306045 14.6754 DUDX -1417.12 -0.723929 9819.36 LINE MINIMIZER REDUCING GRADIENT FROM 1353.59 TO 1.35359 PRESSURE: 1333 0 0 0 0 0 0 0 0 0 GPRESSURE: 1333 0 0 0 0 0 0 0 0 0 ENERGY: 1333 124.3958 1308.8818 2929.1213 486.9581 -37.0902 -1412.7627 0.0000 25388.0059 0.0000 28787.5099 0.0000 28787.5099 28787.5099 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00357428 DU 0 14.5617 DUDX -1353.59 -1353.59 9502.82 PRESSURE: 1334 0 0 0 0 0 0 0 0 0 GPRESSURE: 1334 0 0 0 0 0 0 0 0 0 ENERGY: 1334 121.6094 1307.4987 2918.0885 484.9131 -37.0888 -1411.5257 0.0000 25389.1513 0.0000 28772.6465 0.0000 28772.6465 28772.6465 0.0000 LINE MINIMIZER BRACKET: DX 0.000445693 0.00312859 DU -0.301676 14.8634 DUDX -1353.59 -0.0111778 9502.82 LINE MINIMIZER REDUCING GRADIENT FROM 1369.9 TO 1.3699 PRESSURE: 1335 0 0 0 0 0 0 0 0 0 GPRESSURE: 1335 0 0 0 0 0 0 0 0 0 ENERGY: 1335 123.9973 1309.5480 2928.6114 485.5014 -37.0983 -1412.2305 0.0000 25387.9241 0.0000 28786.2535 0.0000 28786.2535 28786.2535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00353019 DU 0 13.607 DUDX -1369.9 -1369.9 9074.21 PRESSURE: 1336 0 0 0 0 0 0 0 0 0 GPRESSURE: 1336 0 0 0 0 0 0 0 0 0 ENERGY: 1336 121.6089 1307.5384 2918.0564 484.8730 -37.0903 -1411.6396 0.0000 25388.9828 0.0000 28772.3298 0.0000 28772.3298 28772.3298 0.0000 LINE MINIMIZER BRACKET: DX 0.000462832 0.00306736 DU -0.316685 13.9237 DUDX -1369.9 1.09966 9074.21 LINE MINIMIZER REDUCING GRADIENT FROM 1649.69 TO 1.64969 PRESSURE: 1337 0 0 0 0 0 0 0 0 0 GPRESSURE: 1337 0 0 0 0 0 0 0 0 0 ENERGY: 1337 123.6108 1309.4442 2927.4687 484.5750 -37.0898 -1412.5796 0.0000 25387.8026 0.0000 28783.2318 0.0000 28783.2318 28783.2318 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00293164 DU 0 10.9021 DUDX -1649.69 -1649.69 9085.38 PRESSURE: 1338 0 0 0 0 0 0 0 0 0 GPRESSURE: 1338 0 0 0 0 0 0 0 0 0 ENERGY: 1338 121.5662 1307.5715 2918.2082 484.7176 -37.0904 -1411.8072 0.0000 25388.7926 0.0000 28771.9585 0.0000 28771.9585 28771.9585 0.0000 LINE MINIMIZER BRACKET: DX 0.000450436 0.0024812 DU -0.371306 11.2734 DUDX -1649.69 0.904388 9085.38 LINE MINIMIZER REDUCING GRADIENT FROM 1638.91 TO 1.63891 PRESSURE: 1339 0 0 0 0 0 0 0 0 0 GPRESSURE: 1339 0 0 0 0 0 0 0 0 0 ENERGY: 1339 123.3052 1310.4717 2927.4904 484.7964 -37.0967 -1412.3923 0.0000 25387.6626 0.0000 28784.2374 0.0000 28784.2374 28784.2374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00295545 DU 0 12.2789 DUDX -1638.91 -1638.91 9952.84 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 121.5015 1307.7566 2918.1264 484.6111 -37.0915 -1411.9126 0.0000 25388.6242 0.0000 28771.6157 0.0000 28771.6157 28771.6157 0.0000 LINE MINIMIZER BRACKET: DX 0.000418024 0.00253742 DU -0.342799 12.6217 DUDX -1638.91 -0.906167 9952.84 LINE MINIMIZER REDUCING GRADIENT FROM 1571.38 TO 1.57138 PRESSURE: 1341 0 0 0 0 0 0 0 0 0 GPRESSURE: 1341 0 0 0 0 0 0 0 0 0 ENERGY: 1341 124.2967 1308.2224 2927.7486 487.1636 -37.0889 -1413.4549 0.0000 25387.4470 0.0000 28784.3344 0.0000 28784.3344 28784.3344 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00309011 DU 0 12.7187 DUDX -1571.38 -1571.38 9814.22 PRESSURE: 1342 0 0 0 0 0 0 0 0 0 GPRESSURE: 1342 0 0 0 0 0 0 0 0 0 ENERGY: 1342 121.5140 1307.5953 2918.1069 484.8486 -37.0914 -1412.1468 0.0000 25388.4530 0.0000 28771.2797 0.0000 28771.2797 28771.2797 0.0000 LINE MINIMIZER BRACKET: DX 0.000426891 0.00266322 DU -0.335937 13.0547 DUDX -1571.38 -2.11128 9814.22 PRESSURE: 1343 0 0 0 0 0 0 0 0 0 GPRESSURE: 1343 0 0 0 0 0 0 0 0 0 ENERGY: 1343 121.5821 1307.5312 2918.3139 485.0155 -37.0913 -1412.2895 0.0000 25388.3476 0.0000 28771.4096 0.0000 28771.4096 28771.4096 0.0000 LINE MINIMIZER BRACKET: DX 0.000426891 0.000266322 DU -0.335937 0.129851 DUDX -1571.38 -2.11128 977.396 PRESSURE: 1344 0 0 0 0 0 0 0 0 0 GPRESSURE: 1344 0 0 0 0 0 0 0 0 0 ENERGY: 1344 121.5187 1307.5876 2918.1200 484.8647 -37.0914 -1412.1612 0.0000 25388.4425 0.0000 28771.2810 0.0000 28771.2810 28771.2810 0.0000 LINE MINIMIZER BRACKET: DX 0.000426891 2.66322e-05 DU -0.335937 0.0013182 DUDX -1571.38 -2.11128 95.8191 PRESSURE: 1345 0 0 0 0 0 0 0 0 0 GPRESSURE: 1345 0 0 0 0 0 0 0 0 0 ENERGY: 1345 121.5145 1307.5945 2918.1081 484.8502 -37.0914 -1412.1482 0.0000 25388.4520 0.0000 28771.2797 0.0000 28771.2797 28771.2797 0.0000 LINE MINIMIZER BRACKET: DX 2.66322e-06 2.3969e-05 DU -1.66636e-05 0.00133486 DUDX -2.11128 7.68162 95.8191 PRESSURE: 1346 0 0 0 0 0 0 0 0 0 GPRESSURE: 1346 0 0 0 0 0 0 0 0 0 ENERGY: 1346 121.5143 1307.5947 2918.1078 484.8498 -37.0914 -1412.1478 0.0000 25388.4523 0.0000 28771.2798 0.0000 28771.2798 28771.2798 0.0000 LINE MINIMIZER BRACKET: DX 7.33859e-07 2.3969e-05 DU -5.69603e-05 0.00133486 DUDX 4.98322 7.68162 95.8191 PRESSURE: 1347 0 0 0 0 0 0 0 0 0 GPRESSURE: 1347 0 0 0 0 0 0 0 0 0 ENERGY: 1347 121.5145 1307.5945 2918.1081 484.8502 -37.0914 -1412.1482 0.0000 25388.4520 0.0000 28771.2797 0.0000 28771.2797 28771.2797 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1531.32 TO 1.53132 PRESSURE: 1348 0 0 0 0 0 0 0 0 0 GPRESSURE: 1348 0 0 0 0 0 0 0 0 0 ENERGY: 1348 124.4070 1309.7911 2926.4922 485.8051 -37.0872 -1413.3004 0.0000 25387.2712 0.0000 28783.3790 0.0000 28783.3790 28783.3790 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00315751 DU 0 12.0993 DUDX -1531.32 -1531.32 9207.26 PRESSURE: 1349 0 0 0 0 0 0 0 0 0 GPRESSURE: 1349 0 0 0 0 0 0 0 0 0 ENERGY: 1349 121.6022 1307.6941 2917.9236 484.8653 -37.0910 -1412.3347 0.0000 25388.2746 0.0000 28770.9340 0.0000 28770.9340 28770.9340 0.0000 LINE MINIMIZER BRACKET: DX 0.000450767 0.00270674 DU -0.345667 12.445 DUDX -1531.32 -2.45813 9207.26 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 121.7066 1307.7880 2918.0339 484.8937 -37.0907 -1412.4433 0.0000 25388.1695 0.0000 28771.0577 0.0000 28771.0577 28771.0577 0.0000 LINE MINIMIZER BRACKET: DX 0.000450767 0.000270674 DU -0.345667 0.123633 DUDX -1531.32 -2.45813 916.151 PRESSURE: 1351 0 0 0 0 0 0 0 0 0 GPRESSURE: 1351 0 0 0 0 0 0 0 0 0 ENERGY: 1351 121.6109 1307.7023 2917.9272 484.8674 -37.0910 -1412.3457 0.0000 25388.2640 0.0000 28770.9351 0.0000 28770.9351 28770.9351 0.0000 LINE MINIMIZER BRACKET: DX 0.000450767 2.70674e-05 DU -0.345667 0.00108092 DUDX -1531.32 -2.45813 89.3825 PRESSURE: 1352 0 0 0 0 0 0 0 0 0 GPRESSURE: 1352 0 0 0 0 0 0 0 0 0 ENERGY: 1352 121.6031 1307.6949 2917.9239 484.8655 -37.0910 -1412.3358 0.0000 25388.2736 0.0000 28770.9340 0.0000 28770.9340 28770.9340 0.0000 LINE MINIMIZER BRACKET: DX 2.70674e-06 2.43606e-05 DU -1.1893e-05 0.00109281 DUDX -2.45813 6.72568 89.3825 PRESSURE: 1353 0 0 0 0 0 0 0 0 0 GPRESSURE: 1353 0 0 0 0 0 0 0 0 0 ENERGY: 1353 121.6028 1307.6946 2917.9238 484.8654 -37.0910 -1412.3355 0.0000 25388.2738 0.0000 28770.9340 0.0000 28770.9340 28770.9340 0.0000 LINE MINIMIZER BRACKET: DX 1.88815e-06 8.18591e-07 DU -7.64204e-05 6.45274e-05 DUDX -2.45813 3.94827 6.72568 PRESSURE: 1354 0 0 0 0 0 0 0 0 0 GPRESSURE: 1354 0 0 0 0 0 0 0 0 0 ENERGY: 1354 121.6028 1307.6946 2917.9238 484.8654 -37.0910 -1412.3354 0.0000 25388.2739 0.0000 28770.9340 0.0000 28770.9340 28770.9340 0.0000 LINE MINIMIZER BRACKET: DX 1.88815e-07 8.18591e-07 DU -3.75699e-05 6.45274e-05 DUDX 3.30762 3.94827 6.72568 PRESSURE: 1355 0 0 0 0 0 0 0 0 0 GPRESSURE: 1355 0 0 0 0 0 0 0 0 0 ENERGY: 1355 121.6028 1307.6946 2917.9238 484.8654 -37.0910 -1412.3355 0.0000 25388.2738 0.0000 28770.9340 0.0000 28770.9340 28770.9340 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1641.7 TO 1.6417 PRESSURE: 1356 0 0 0 0 0 0 0 0 0 GPRESSURE: 1356 0 0 0 0 0 0 0 0 0 ENERGY: 1356 124.3084 1307.0780 2927.4128 485.9977 -37.0911 -1413.5635 0.0000 25387.0745 0.0000 28781.2168 0.0000 28781.2168 28781.2168 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00295714 DU 0 10.2828 DUDX -1641.7 -1641.7 8609.17 PRESSURE: 1357 0 0 0 0 0 0 0 0 0 GPRESSURE: 1357 0 0 0 0 0 0 0 0 0 ENERGY: 1357 121.6787 1307.3618 2918.1477 484.9318 -37.0913 -1412.5564 0.0000 25388.0718 0.0000 28770.5441 0.0000 28770.5441 28770.5441 0.0000 LINE MINIMIZER BRACKET: DX 0.000474188 0.00248295 DU -0.389834 10.6727 DUDX -1641.7 -2.69438 8609.17 PRESSURE: 1358 0 0 0 0 0 0 0 0 0 GPRESSURE: 1358 0 0 0 0 0 0 0 0 0 ENERGY: 1358 121.7729 1307.2231 2918.4626 484.9841 -37.0914 -1412.6685 0.0000 25387.9674 0.0000 28770.6500 0.0000 28770.6500 28770.6500 0.0000 LINE MINIMIZER BRACKET: DX 0.000474188 0.000248295 DU -0.389834 0.105905 DUDX -1641.7 -2.69438 856.086 PRESSURE: 1359 0 0 0 0 0 0 0 0 0 GPRESSURE: 1359 0 0 0 0 0 0 0 0 0 ENERGY: 1359 121.6865 1307.3469 2918.1731 484.9365 -37.0913 -1412.5678 0.0000 25388.0613 0.0000 28770.5451 0.0000 28770.5451 28770.5451 0.0000 LINE MINIMIZER BRACKET: DX 0.000474188 2.48295e-05 DU -0.389834 0.00100464 DUDX -1641.7 -2.69438 83.1651 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 121.6795 1307.3603 2918.1502 484.9322 -37.0913 -1412.5576 0.0000 25388.0707 0.0000 28770.5441 0.0000 28770.5441 28770.5441 0.0000 LINE MINIMIZER BRACKET: DX 2.48295e-06 2.23465e-05 DU -2.75154e-05 0.00103216 DUDX -2.69438 5.8915 83.1651 PRESSURE: 1361 0 0 0 0 0 0 0 0 0 GPRESSURE: 1361 0 0 0 0 0 0 0 0 0 ENERGY: 1361 121.6794 1307.3606 2918.1498 484.9322 -37.0913 -1412.5574 0.0000 25388.0709 0.0000 28770.5441 0.0000 28770.5441 28770.5441 0.0000 LINE MINIMIZER BRACKET: DX 4.30922e-07 2.23465e-05 DU -2.59769e-05 0.00103216 DUDX 4.40134 5.8915 83.1651 PRESSURE: 1362 0 0 0 0 0 0 0 0 0 GPRESSURE: 1362 0 0 0 0 0 0 0 0 0 ENERGY: 1362 121.6795 1307.3603 2918.1502 484.9322 -37.0913 -1412.5576 0.0000 25388.0707 0.0000 28770.5441 0.0000 28770.5441 28770.5441 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1786.32 TO 1.78632 PRESSURE: 1363 0 0 0 0 0 0 0 0 0 GPRESSURE: 1363 0 0 0 0 0 0 0 0 0 ENERGY: 1363 124.2579 1308.7096 2926.8964 485.8164 -37.1096 -1413.4734 0.0000 25386.8555 0.0000 28781.9528 0.0000 28781.9528 28781.9528 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00272339 DU 0 11.4087 DUDX -1786.32 -1786.32 10167.4 PRESSURE: 1364 0 0 0 0 0 0 0 0 0 GPRESSURE: 1364 0 0 0 0 0 0 0 0 0 ENERGY: 1364 121.7266 1307.3460 2918.0944 484.9453 -37.0943 -1412.7173 0.0000 25387.8798 0.0000 28770.1805 0.0000 28770.1805 28770.1805 0.0000 LINE MINIMIZER BRACKET: DX 0.000407068 0.00231633 DU -0.363571 11.7723 DUDX -1786.32 -0.193013 10167.4 LINE MINIMIZER REDUCING GRADIENT FROM 1616.76 TO 1.61676 PRESSURE: 1365 0 0 0 0 0 0 0 0 0 GPRESSURE: 1365 0 0 0 0 0 0 0 0 0 ENERGY: 1365 124.1767 1308.6634 2927.2729 485.7593 -37.0887 -1413.7205 0.0000 25386.7014 0.0000 28781.7645 0.0000 28781.7645 28781.7645 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00303214 DU 0 11.584 DUDX -1616.76 -1616.76 9264.99 PRESSURE: 1366 0 0 0 0 0 0 0 0 0 GPRESSURE: 1366 0 0 0 0 0 0 0 0 0 ENERGY: 1366 121.7615 1307.3280 2918.0683 484.9461 -37.0937 -1412.8895 0.0000 25387.6953 0.0000 28769.8159 0.0000 28769.8159 28769.8159 0.0000 LINE MINIMIZER BRACKET: DX 0.000450808 0.00258133 DU -0.36462 11.9486 DUDX -1616.76 -1.33595 9264.99 LINE MINIMIZER REDUCING GRADIENT FROM 1747.39 TO 1.74739 PRESSURE: 1367 0 0 0 0 0 0 0 0 0 GPRESSURE: 1367 0 0 0 0 0 0 0 0 0 ENERGY: 1367 124.4997 1308.9607 2926.0535 485.2178 -37.0946 -1413.6398 0.0000 25386.5911 0.0000 28780.5884 0.0000 28780.5884 28780.5884 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00281803 DU 0 10.7724 DUDX -1747.39 -1747.39 9395.17 PRESSURE: 1368 0 0 0 0 0 0 0 0 0 GPRESSURE: 1368 0 0 0 0 0 0 0 0 0 ENERGY: 1368 121.8175 1307.3545 2917.9968 484.8738 -37.0941 -1413.0312 0.0000 25387.5123 0.0000 28769.4296 0.0000 28769.4296 28769.4296 0.0000 LINE MINIMIZER BRACKET: DX 0.000442023 0.00237601 DU -0.386304 11.1587 DUDX -1747.39 0.00531439 9395.17 LINE MINIMIZER REDUCING GRADIENT FROM 1729.2 TO 1.7292 PRESSURE: 1369 0 0 0 0 0 0 0 0 0 GPRESSURE: 1369 0 0 0 0 0 0 0 0 0 ENERGY: 1369 124.0884 1308.9633 2928.1584 484.7435 -37.0960 -1413.9571 0.0000 25386.4238 0.0000 28781.3243 0.0000 28781.3243 28781.3243 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00286115 DU 0 11.8947 DUDX -1729.2 -1729.2 10037.8 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 121.8355 1307.3735 2918.0703 484.7310 -37.0947 -1413.1920 0.0000 25387.3430 0.0000 28769.0666 0.0000 28769.0666 28769.0666 0.0000 LINE MINIMIZER BRACKET: DX 0.00042024 0.00244091 DU -0.362977 12.2577 DUDX -1729.2 1.54429 10037.8 LINE MINIMIZER REDUCING GRADIENT FROM 1738.1 TO 1.7381 PRESSURE: 1371 0 0 0 0 0 0 0 0 0 GPRESSURE: 1371 0 0 0 0 0 0 0 0 0 ENERGY: 1371 124.3316 1308.9989 2927.4863 484.5050 -37.1035 -1414.3130 0.0000 25386.1959 0.0000 28780.1013 0.0000 28780.1013 28780.1013 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00283038 DU 0 11.0346 DUDX -1738.1 -1738.1 9535.55 PRESSURE: 1372 0 0 0 0 0 0 0 0 0 GPRESSURE: 1372 0 0 0 0 0 0 0 0 0 ENERGY: 1372 121.8484 1307.3889 2918.1983 484.5801 -37.0963 -1413.3884 0.0000 25387.1566 0.0000 28768.6875 0.0000 28768.6875 28768.6875 0.0000 LINE MINIMIZER BRACKET: DX 0.000436376 0.002394 DU -0.37909 11.4137 DUDX -1738.1 0.263221 9535.55 LINE MINIMIZER REDUCING GRADIENT FROM 1732.85 TO 1.73285 PRESSURE: 1373 0 0 0 0 0 0 0 0 0 GPRESSURE: 1373 0 0 0 0 0 0 0 0 0 ENERGY: 1373 124.0059 1309.1440 2928.5353 485.3008 -37.0906 -1414.2384 0.0000 25385.8750 0.0000 28781.5320 0.0000 28781.5320 28781.5320 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00282135 DU 0 12.8444 DUDX -1732.85 -1732.85 10804.6 PRESSURE: 1374 0 0 0 0 0 0 0 0 0 GPRESSURE: 1374 0 0 0 0 0 0 0 0 0 ENERGY: 1374 121.8531 1307.4187 2918.1770 484.5559 -37.0958 -1413.5282 0.0000 25386.9712 0.0000 28768.3519 0.0000 28768.3519 28768.3519 0.0000 LINE MINIMIZER BRACKET: DX 0.000388914 0.00243244 DU -0.335613 13.18 DUDX -1732.85 6.56672 10804.6 PRESSURE: 1375 0 0 0 0 0 0 0 0 0 GPRESSURE: 1375 0 0 0 0 0 0 0 0 0 ENERGY: 1375 121.8484 1307.4126 2918.1582 484.5565 -37.0958 -1413.5145 0.0000 25386.9896 0.0000 28768.3551 0.0000 28768.3551 28768.3551 0.0000 LINE MINIMIZER BRACKET: DX 3.88914e-05 0.00243244 DU -0.00312746 13.18 DUDX -167.27 6.56672 10804.6 PRESSURE: 1376 0 0 0 0 0 0 0 0 0 GPRESSURE: 1376 0 0 0 0 0 0 0 0 0 ENERGY: 1376 121.8526 1307.4180 2918.1749 484.5559 -37.0958 -1413.5268 0.0000 25386.9730 0.0000 28768.3519 0.0000 28768.3519 28768.3519 0.0000 LINE MINIMIZER BRACKET: DX 3.88914e-06 0.00243244 DU -1.41636e-05 13.18 DUDX -10.8158 6.56672 10804.6 PRESSURE: 1377 0 0 0 0 0 0 0 0 0 GPRESSURE: 1377 0 0 0 0 0 0 0 0 0 ENERGY: 1377 121.8529 1307.4185 2918.1764 484.5559 -37.0958 -1413.5277 0.0000 25386.9717 0.0000 28768.3519 0.0000 28768.3519 28768.3519 0.0000 LINE MINIMIZER BRACKET: DX 2.63828e-06 1.25086e-06 DU -5.3877e-05 3.97134e-05 DUDX -10.8158 0.975871 6.56672 LINE MINIMIZER REDUCING GRADIENT FROM 1670.36 TO 1.67036 PRESSURE: 1378 0 0 0 0 0 0 0 0 0 GPRESSURE: 1378 0 0 0 0 0 0 0 0 0 ENERGY: 1378 124.3306 1307.8715 2928.1044 485.6422 -37.0985 -1414.1754 0.0000 25385.5106 0.0000 28780.1854 0.0000 28780.1854 28780.1854 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00290267 DU 0 11.8335 DUDX -1670.36 -1670.36 9829.57 PRESSURE: 1379 0 0 0 0 0 0 0 0 0 GPRESSURE: 1379 0 0 0 0 0 0 0 0 0 ENERGY: 1379 121.8950 1307.2550 2918.2389 484.6017 -37.0964 -1413.6454 0.0000 25386.7504 0.0000 28767.9992 0.0000 28767.9992 28767.9992 0.0000 LINE MINIMIZER BRACKET: DX 0.000421819 0.00248085 DU -0.352712 12.1862 DUDX -1670.36 -1.79421 9829.57 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 121.9702 1307.1953 2918.4947 484.6464 -37.0968 -1413.7109 0.0000 25386.6216 0.0000 28768.1206 0.0000 28768.1206 28768.1206 0.0000 LINE MINIMIZER BRACKET: DX 0.000421819 0.000248085 DU -0.352712 0.121374 DUDX -1670.36 -1.79421 980.147 PRESSURE: 1381 0 0 0 0 0 0 0 0 0 GPRESSURE: 1381 0 0 0 0 0 0 0 0 0 ENERGY: 1381 121.9008 1307.2479 2918.2572 484.6055 -37.0965 -1413.6520 0.0000 25386.7375 0.0000 28768.0004 0.0000 28768.0004 28768.0004 0.0000 LINE MINIMIZER BRACKET: DX 0.000421819 2.48085e-05 DU -0.352712 0.00118976 DUDX -1670.36 -1.79421 96.3823 PRESSURE: 1382 0 0 0 0 0 0 0 0 0 GPRESSURE: 1382 0 0 0 0 0 0 0 0 0 ENERGY: 1382 121.8956 1307.2543 2918.2406 484.6020 -37.0964 -1413.6460 0.0000 25386.7490 0.0000 28767.9991 0.0000 28767.9991 28767.9991 0.0000 LINE MINIMIZER BRACKET: DX 2.48085e-06 2.23276e-05 DU -5.79087e-05 0.00124766 DUDX -1.79421 8.02321 96.3823 PRESSURE: 1383 0 0 0 0 0 0 0 0 0 GPRESSURE: 1383 0 0 0 0 0 0 0 0 0 ENERGY: 1383 121.8955 1307.2544 2918.2404 484.6020 -37.0964 -1413.6459 0.0000 25386.7492 0.0000 28767.9992 0.0000 28767.9992 28767.9992 0.0000 LINE MINIMIZER BRACKET: DX 3.17297e-07 2.23276e-05 DU -5.27052e-05 0.00124766 DUDX 6.76764 8.02321 96.3823 PRESSURE: 1384 0 0 0 0 0 0 0 0 0 GPRESSURE: 1384 0 0 0 0 0 0 0 0 0 ENERGY: 1384 121.8956 1307.2543 2918.2406 484.6020 -37.0964 -1413.6460 0.0000 25386.7490 0.0000 28767.9991 0.0000 28767.9991 28767.9991 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1811.36 TO 1.81136 PRESSURE: 1385 0 0 0 0 0 0 0 0 0 GPRESSURE: 1385 0 0 0 0 0 0 0 0 0 ENERGY: 1385 124.2274 1309.7224 2925.3330 486.0082 -37.0987 -1414.7261 0.0000 25385.1311 0.0000 28778.5972 0.0000 28778.5972 28778.5972 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0026452 DU 0 10.5981 DUDX -1811.36 -1811.36 9800.4 PRESSURE: 1386 0 0 0 0 0 0 0 0 0 GPRESSURE: 1386 0 0 0 0 0 0 0 0 0 ENERGY: 1386 121.9121 1307.4000 2918.0519 484.7115 -37.0971 -1413.8387 0.0000 25386.4876 0.0000 28767.6273 0.0000 28767.6273 28767.6273 0.0000 LINE MINIMIZER BRACKET: DX 0.000411782 0.00223342 DU -0.371826 10.9699 DUDX -1811.36 5.07391 9800.4 PRESSURE: 1387 0 0 0 0 0 0 0 0 0 GPRESSURE: 1387 0 0 0 0 0 0 0 0 0 ENERGY: 1387 121.9047 1307.3815 2918.0491 484.6987 -37.0970 -1413.8198 0.0000 25386.5138 0.0000 28767.6310 0.0000 28767.6310 28767.6310 0.0000 LINE MINIMIZER BRACKET: DX 4.11782e-05 0.00223342 DU -0.00366136 10.9699 DUDX -176.485 5.07391 9800.4 PRESSURE: 1388 0 0 0 0 0 0 0 0 0 GPRESSURE: 1388 0 0 0 0 0 0 0 0 0 ENERGY: 1388 121.9113 1307.3981 2918.0514 484.7102 -37.0971 -1413.8368 0.0000 25386.4903 0.0000 28767.6274 0.0000 28767.6274 28767.6274 0.0000 LINE MINIMIZER BRACKET: DX 4.11782e-06 0.00223342 DU -5.36227e-05 10.9699 DUDX -13.0808 5.07391 9800.4 PRESSURE: 1389 0 0 0 0 0 0 0 0 0 GPRESSURE: 1389 0 0 0 0 0 0 0 0 0 ENERGY: 1389 121.9120 1307.3998 2918.0518 484.7113 -37.0971 -1413.8384 0.0000 25386.4881 0.0000 28767.6274 0.0000 28767.6274 28767.6274 0.0000 LINE MINIMIZER BRACKET: DX 5.77294e-07 0.00223342 DU -6.11538e-05 10.9699 DUDX 2.52878 5.07391 9800.4 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 121.9121 1307.4000 2918.0519 484.7115 -37.0971 -1413.8387 0.0000 25386.4876 0.0000 28767.6273 0.0000 28767.6273 28767.6273 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1614.68 TO 1.61468 PRESSURE: 1391 0 0 0 0 0 0 0 0 0 GPRESSURE: 1391 0 0 0 0 0 0 0 0 0 ENERGY: 1391 123.8290 1310.1450 2929.8102 483.4850 -37.1023 -1413.9650 0.0000 25384.8275 0.0000 28781.0294 0.0000 28781.0294 28781.0294 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294785 DU 0 13.4021 DUDX -1614.68 -1614.68 10717.3 PRESSURE: 1392 0 0 0 0 0 0 0 0 0 GPRESSURE: 1392 0 0 0 0 0 0 0 0 0 ENERGY: 1392 121.8632 1307.5535 2918.1765 484.4341 -37.0980 -1413.8762 0.0000 25386.2620 0.0000 28767.3150 0.0000 28767.3150 28767.3150 0.0000 LINE MINIMIZER BRACKET: DX 0.000386284 0.00256156 DU -0.312285 13.7143 DUDX -1614.68 -2.25613 10717.3 PRESSURE: 1393 0 0 0 0 0 0 0 0 0 GPRESSURE: 1393 0 0 0 0 0 0 0 0 0 ENERGY: 1393 121.8806 1307.6895 2918.4945 484.2695 -37.0986 -1413.8977 0.0000 25386.1136 0.0000 28767.4514 0.0000 28767.4514 28767.4514 0.0000 LINE MINIMIZER BRACKET: DX 0.000386284 0.000256156 DU -0.312285 0.136428 DUDX -1614.68 -2.25613 1067.65 PRESSURE: 1394 0 0 0 0 0 0 0 0 0 GPRESSURE: 1394 0 0 0 0 0 0 0 0 0 ENERGY: 1394 121.8632 1307.5659 2918.1998 484.4169 -37.0981 -1413.8785 0.0000 25386.2471 0.0000 28767.3163 0.0000 28767.3163 28767.3163 0.0000 LINE MINIMIZER BRACKET: DX 0.000386284 2.56156e-05 DU -0.312285 0.00130453 DUDX -1614.68 -2.25613 104.712 PRESSURE: 1395 0 0 0 0 0 0 0 0 0 GPRESSURE: 1395 0 0 0 0 0 0 0 0 0 ENERGY: 1395 121.8632 1307.5547 2918.1787 484.4323 -37.0980 -1413.8764 0.0000 25386.2605 0.0000 28767.3150 0.0000 28767.3150 28767.3150 0.0000 LINE MINIMIZER BRACKET: DX 0.000386284 2.56156e-06 DU -0.312285 1.28332e-06 DUDX -1614.68 -2.25613 8.44036 LINE MINIMIZER REDUCING GRADIENT FROM 1552.98 TO 1.55298 PRESSURE: 1396 0 0 0 0 0 0 0 0 0 GPRESSURE: 1396 0 0 0 0 0 0 0 0 0 ENERGY: 1396 123.7387 1306.5817 2928.0128 488.0058 -37.0961 -1414.7621 0.0000 25384.4928 0.0000 28778.9737 0.0000 28778.9737 28778.9737 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00302928 DU 0 11.6586 DUDX -1552.98 -1552.98 9246.93 PRESSURE: 1397 0 0 0 0 0 0 0 0 0 GPRESSURE: 1397 0 0 0 0 0 0 0 0 0 ENERGY: 1397 121.7949 1307.1894 2918.2850 484.8336 -37.0980 -1414.0256 0.0000 25385.9977 0.0000 28766.9769 0.0000 28766.9769 28766.9769 0.0000 LINE MINIMIZER BRACKET: DX 0.000435463 0.00259382 DU -0.338076 11.9967 DUDX -1552.98 0.509909 9246.93 LINE MINIMIZER REDUCING GRADIENT FROM 1629.07 TO 1.62907 PRESSURE: 1398 0 0 0 0 0 0 0 0 0 GPRESSURE: 1398 0 0 0 0 0 0 0 0 0 ENERGY: 1398 123.3756 1309.6481 2927.3811 484.6656 -37.0953 -1413.8176 0.0000 25384.3629 0.0000 28778.5203 0.0000 28778.5203 28778.5203 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00287328 DU 0 11.5434 DUDX -1629.07 -1629.07 9672.4 PRESSURE: 1399 0 0 0 0 0 0 0 0 0 GPRESSURE: 1399 0 0 0 0 0 0 0 0 0 ENERGY: 1399 121.6986 1307.3104 2918.2940 484.6965 -37.0979 -1414.0159 0.0000 25385.7533 0.0000 28766.6390 0.0000 28766.6390 28766.6390 0.0000 LINE MINIMIZER BRACKET: DX 0.000414481 0.0024588 DU -0.337928 11.8813 DUDX -1629.07 -1.86902 9672.4 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 121.6930 1307.4194 2918.5068 484.6332 -37.0978 -1414.0070 0.0000 25385.6097 0.0000 28766.7572 0.0000 28766.7572 28766.7572 0.0000 LINE MINIMIZER BRACKET: DX 0.000414481 0.00024588 DU -0.337928 0.118225 DUDX -1629.07 -1.86902 963.905 PRESSURE: 1401 0 0 0 0 0 0 0 0 0 GPRESSURE: 1401 0 0 0 0 0 0 0 0 0 ENERGY: 1401 121.6963 1307.3201 2918.3083 484.6896 -37.0979 -1414.0152 0.0000 25385.7388 0.0000 28766.6400 0.0000 28766.6400 28766.6400 0.0000 LINE MINIMIZER BRACKET: DX 0.000414481 2.4588e-05 DU -0.337928 0.00102101 DUDX -1629.07 -1.86902 94.6919 PRESSURE: 1402 0 0 0 0 0 0 0 0 0 GPRESSURE: 1402 0 0 0 0 0 0 0 0 0 ENERGY: 1402 121.6983 1307.3114 2918.2954 484.6958 -37.0979 -1414.0159 0.0000 25385.7518 0.0000 28766.6389 0.0000 28766.6389 28766.6389 0.0000 LINE MINIMIZER BRACKET: DX 2.4588e-06 2.21292e-05 DU -9.2748e-05 0.00111376 DUDX -1.86902 7.78689 94.6919 PRESSURE: 1403 0 0 0 0 0 0 0 0 0 GPRESSURE: 1403 0 0 0 0 0 0 0 0 0 ENERGY: 1403 121.6984 1307.3113 2918.2952 484.6959 -37.0979 -1414.0159 0.0000 25385.7520 0.0000 28766.6390 0.0000 28766.6390 28766.6390 0.0000 LINE MINIMIZER BRACKET: DX 2.4588e-07 2.21292e-05 DU -5.87438e-05 0.00111376 DUDX 6.82134 7.78689 94.6919 PRESSURE: 1404 0 0 0 0 0 0 0 0 0 GPRESSURE: 1404 0 0 0 0 0 0 0 0 0 ENERGY: 1404 121.6983 1307.3114 2918.2954 484.6958 -37.0979 -1414.0159 0.0000 25385.7518 0.0000 28766.6389 0.0000 28766.6389 28766.6389 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1564.35 TO 1.56435 PRESSURE: 1405 0 0 0 0 0 0 0 0 0 GPRESSURE: 1405 0 0 0 0 0 0 0 0 0 ENERGY: 1405 124.1317 1306.6952 2927.3566 487.7288 -37.0822 -1414.3685 0.0000 25384.1033 0.0000 28778.5649 0.0000 28778.5649 28778.5649 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00294317 DU 0 11.926 DUDX -1564.35 -1564.35 9667.3 PRESSURE: 1406 0 0 0 0 0 0 0 0 0 GPRESSURE: 1406 0 0 0 0 0 0 0 0 0 ENERGY: 1406 121.7006 1306.9987 2918.2812 485.0037 -37.0960 -1414.0838 0.0000 25385.5140 0.0000 28766.3184 0.0000 28766.3184 28766.3184 0.0000 LINE MINIMIZER BRACKET: DX 0.000409882 0.00253329 DU -0.320473 12.2464 DUDX -1564.35 0.377829 9667.3 LINE MINIMIZER REDUCING GRADIENT FROM 1311.38 TO 1.31138 PRESSURE: 1407 0 0 0 0 0 0 0 0 0 GPRESSURE: 1407 0 0 0 0 0 0 0 0 0 ENERGY: 1407 124.5537 1309.3451 2928.4370 484.8924 -37.0892 -1414.4775 0.0000 25383.8848 0.0000 28779.5463 0.0000 28779.5463 28779.5463 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00346894 DU 0 13.2278 DUDX -1311.38 -1311.38 8942.73 PRESSURE: 1408 0 0 0 0 0 0 0 0 0 GPRESSURE: 1408 0 0 0 0 0 0 0 0 0 ENERGY: 1408 121.7126 1307.0829 2918.3032 484.8778 -37.0954 -1414.1520 0.0000 25385.2982 0.0000 28766.0272 0.0000 28766.0272 28766.0272 0.0000 LINE MINIMIZER BRACKET: DX 0.00044385 0.00302509 DU -0.291245 13.5191 DUDX -1311.38 -0.950158 8942.73 LINE MINIMIZER REDUCING GRADIENT FROM 1321.3 TO 1.3213 PRESSURE: 1409 0 0 0 0 0 0 0 0 0 GPRESSURE: 1409 0 0 0 0 0 0 0 0 0 ENERGY: 1409 124.9305 1305.3973 2929.3444 487.5875 -37.0810 -1414.2272 0.0000 25383.6500 0.0000 28779.6015 0.0000 28779.6015 28779.6015 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00338534 DU 0 13.5743 DUDX -1321.3 -1321.3 9339.51 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 121.7939 1306.6678 2918.3657 485.1069 -37.0938 -1414.1772 0.0000 25385.0869 0.0000 28765.7501 0.0000 28765.7501 28765.7501 0.0000 LINE MINIMIZER BRACKET: DX 0.000419529 0.00296581 DU -0.277091 13.8514 DUDX -1321.3 0.294982 9339.51 LINE MINIMIZER REDUCING GRADIENT FROM 1323.65 TO 1.32365 PRESSURE: 1411 0 0 0 0 0 0 0 0 0 GPRESSURE: 1411 0 0 0 0 0 0 0 0 0 ENERGY: 1411 124.2366 1306.3491 2926.6112 488.0220 -37.0915 -1414.7426 0.0000 25383.3961 0.0000 28776.7810 0.0000 28776.7810 28776.7810 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00331522 DU 0 11.0309 DUDX -1323.65 -1323.65 7977.36 PRESSURE: 1412 0 0 0 0 0 0 0 0 0 GPRESSURE: 1412 0 0 0 0 0 0 0 0 0 ENERGY: 1412 121.8098 1306.4101 2918.3308 485.4159 -37.0938 -1414.2736 0.0000 25384.8387 0.0000 28765.4379 0.0000 28765.4379 28765.4379 0.0000 LINE MINIMIZER BRACKET: DX 0.000471748 0.00284347 DU -0.312218 11.3431 DUDX -1323.65 0.232124 7977.36 LINE MINIMIZER REDUCING GRADIENT FROM 1477.34 TO 1.47734 PRESSURE: 1413 0 0 0 0 0 0 0 0 0 GPRESSURE: 1413 0 0 0 0 0 0 0 0 0 ENERGY: 1413 124.3489 1306.0235 2926.3411 486.6312 -37.0944 -1414.0359 0.0000 25383.1009 0.0000 28775.3152 0.0000 28775.3152 28775.3152 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292317 DU 0 9.87728 DUDX -1477.34 -1477.34 8236.2 PRESSURE: 1414 0 0 0 0 0 0 0 0 0 GPRESSURE: 1414 0 0 0 0 0 0 0 0 0 ENERGY: 1414 121.8796 1306.1447 2918.3704 485.4954 -37.0941 -1414.2530 0.0000 25384.5665 0.0000 28765.1094 0.0000 28765.1094 28765.1094 0.0000 LINE MINIMIZER BRACKET: DX 0.000444631 0.00247854 DU -0.328487 10.2058 DUDX -1477.34 -0.22903 8236.2 LINE MINIMIZER REDUCING GRADIENT FROM 1451.74 TO 1.45174 PRESSURE: 1415 0 0 0 0 0 0 0 0 0 GPRESSURE: 1415 0 0 0 0 0 0 0 0 0 ENERGY: 1415 124.2314 1304.7606 2926.3178 488.0827 -37.0933 -1415.2715 0.0000 25382.7657 0.0000 28773.7934 0.0000 28773.7934 28773.7934 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00292914 DU 0 8.68396 DUDX -1451.74 -1451.74 7380.35 PRESSURE: 1416 0 0 0 0 0 0 0 0 0 GPRESSURE: 1416 0 0 0 0 0 0 0 0 0 ENERGY: 1416 121.9784 1305.7256 2918.5027 485.8214 -37.0943 -1414.4361 0.0000 25384.2623 0.0000 28764.7600 0.0000 28764.7600 28764.7600 0.0000 LINE MINIMIZER BRACKET: DX 0.000481423 0.00244771 DU -0.349399 9.03336 DUDX -1451.74 0.25585 7380.35 LINE MINIMIZER REDUCING GRADIENT FROM 1784.96 TO 1.78496 PRESSURE: 1417 0 0 0 0 0 0 0 0 0 GPRESSURE: 1417 0 0 0 0 0 0 0 0 0 ENERGY: 1417 124.0450 1307.7041 2924.7410 484.1708 -37.0888 -1414.5475 0.0000 25382.5014 0.0000 28771.5261 0.0000 28771.5261 28771.5261 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00235222 DU 0 6.76609 DUDX -1784.96 -1784.96 7547.06 PRESSURE: 1418 0 0 0 0 0 0 0 0 0 GPRESSURE: 1418 0 0 0 0 0 0 0 0 0 ENERGY: 1418 122.0697 1305.9066 2918.6208 485.4111 -37.0936 -1414.4732 0.0000 25383.9162 0.0000 28764.3576 0.0000 28764.3576 28764.3576 0.0000 LINE MINIMIZER BRACKET: DX 0.000450357 0.00190186 DU -0.402433 7.16852 DUDX -1784.96 -2.41797 7547.06 PRESSURE: 1419 0 0 0 0 0 0 0 0 0 GPRESSURE: 1419 0 0 0 0 0 0 0 0 0 ENERGY: 1419 122.1514 1306.0111 2918.8236 485.2512 -37.0932 -1414.4866 0.0000 25383.7712 0.0000 28764.4287 0.0000 28764.4287 28764.4287 0.0000 LINE MINIMIZER BRACKET: DX 0.000450357 0.000190186 DU -0.402433 0.0711059 DUDX -1784.96 -2.41797 750.904 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 122.0767 1305.9163 2918.6370 485.3947 -37.0935 -1414.4746 0.0000 25383.9016 0.0000 28764.3582 0.0000 28764.3582 28764.3582 0.0000 LINE MINIMIZER BRACKET: DX 0.000450357 1.90186e-05 DU -0.402433 0.000645723 DUDX -1784.96 -2.41797 72.8993 PRESSURE: 1421 0 0 0 0 0 0 0 0 0 GPRESSURE: 1421 0 0 0 0 0 0 0 0 0 ENERGY: 1421 122.0704 1305.9076 2918.6223 485.4095 -37.0936 -1414.4733 0.0000 25383.9147 0.0000 28764.3576 0.0000 28764.3576 28764.3576 0.0000 LINE MINIMIZER BRACKET: DX 0.000450357 1.90186e-06 DU -0.402433 2.70658e-05 DUDX -1784.96 -2.41797 5.11365 PRESSURE: 1422 0 0 0 0 0 0 0 0 0 GPRESSURE: 1422 0 0 0 0 0 0 0 0 0 ENERGY: 1422 122.0698 1305.9067 2918.6209 485.4109 -37.0936 -1414.4732 0.0000 25383.9160 0.0000 28764.3576 0.0000 28764.3576 28764.3576 0.0000 LINE MINIMIZER BRACKET: DX 1.90186e-07 1.71168e-06 DU -1.48146e-05 4.18804e-05 DUDX -2.41797 -1.66481 5.11365 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1832.27 TO 1.83227 PRESSURE: 1423 0 0 0 0 0 0 0 0 0 GPRESSURE: 1423 0 0 0 0 0 0 0 0 0 ENERGY: 1423 239.6225 1358.5610 4173.3353 617.9837 -37.0736 -1415.7639 0.0000 25383.6734 0.0000 30320.3384 0.0000 30320.3384 30320.3384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.017085 DU 0 1555.98 DUDX -1832.27 -1832.27 179796 PRESSURE: 1424 0 0 0 0 0 0 0 0 0 GPRESSURE: 1424 0 0 0 0 0 0 0 0 0 ENERGY: 1424 122.4664 1304.7988 2929.2674 489.5684 -37.0916 -1415.2114 0.0000 25383.8692 0.0000 28777.6672 0.0000 28777.6672 28777.6672 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0017085 DU 0 13.3096 DUDX -1832.27 -1832.27 17389.3 PRESSURE: 1425 0 0 0 0 0 0 0 0 0 GPRESSURE: 1425 0 0 0 0 0 0 0 0 0 ENERGY: 1425 121.9971 1305.7333 2918.4793 485.7350 -37.0934 -1414.5531 0.0000 25383.9110 0.0000 28764.2092 0.0000 28764.2092 28764.2092 0.0000 LINE MINIMIZER BRACKET: DX 0.00017085 0.00153765 DU -0.148399 13.458 DUDX -1832.27 95.545 17389.3 PRESSURE: 1426 0 0 0 0 0 0 0 0 0 GPRESSURE: 1426 0 0 0 0 0 0 0 0 0 ENERGY: 1426 122.0032 1305.7500 2918.4813 485.7017 -37.0934 -1414.5452 0.0000 25383.9116 0.0000 28764.2092 0.0000 28764.2092 28764.2092 0.0000 LINE MINIMIZER BRACKET: DX 1.7085e-05 0.00153765 DU -6.84894e-05 13.458 DUDX -97.193 95.545 17389.3 PRESSURE: 1427 0 0 0 0 0 0 0 0 0 GPRESSURE: 1427 0 0 0 0 0 0 0 0 0 ENERGY: 1427 122.0000 1305.7413 2918.4799 485.7190 -37.0934 -1414.5493 0.0000 25383.9113 0.0000 28764.2088 0.0000 28764.2088 28764.2088 0.0000 LINE MINIMIZER BRACKET: DX 8.88646e-06 8.1985e-06 DU -0.000421568 0.000353079 DUDX -97.193 3.0577 95.545 PRESSURE: 1428 0 0 0 0 0 0 0 0 0 GPRESSURE: 1428 0 0 0 0 0 0 0 0 0 ENERGY: 1428 122.0003 1305.7422 2918.4800 485.7172 -37.0934 -1414.5489 0.0000 25383.9113 0.0000 28764.2088 0.0000 28764.2088 28764.2088 0.0000 LINE MINIMIZER BRACKET: DX 7.99782e-06 8.88646e-07 DU -0.000453946 3.23777e-05 DUDX -97.193 -6.96724 3.0577 PRESSURE: 1429 0 0 0 0 0 0 0 0 0 GPRESSURE: 1429 0 0 0 0 0 0 0 0 0 ENERGY: 1429 122.0003 1305.7421 2918.4800 485.7174 -37.0934 -1414.5490 0.0000 25383.9113 0.0000 28764.2087 0.0000 28764.2087 28764.2087 0.0000 LINE MINIMIZER BRACKET: DX 8.88646e-08 7.99782e-07 DU -2.91469e-05 6.15246e-05 DUDX -6.96724 -5.96473 3.0577 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 122.0003 1305.7420 2918.4800 485.7176 -37.0934 -1414.5490 0.0000 25383.9113 0.0000 28764.2088 0.0000 28764.2088 28764.2088 0.0000 LINE MINIMIZER BRACKET: DX 8.88646e-08 7.99782e-08 DU -2.91469e-05 1.00716e-05 DUDX -6.96724 -5.96473 -5.06248 PRESSURE: 1431 0 0 0 0 0 0 0 0 0 GPRESSURE: 1431 0 0 0 0 0 0 0 0 0 ENERGY: 1431 122.0003 1305.7421 2918.4800 485.7174 -37.0934 -1414.5490 0.0000 25383.9113 0.0000 28764.2087 0.0000 28764.2087 28764.2087 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 511.933 TO 0.511933 PRESSURE: 1432 0 0 0 0 0 0 0 0 0 GPRESSURE: 1432 0 0 0 0 0 0 0 0 0 ENERGY: 1432 281.7663 1373.8499 3077.5763 500.8010 -37.0567 -1407.8313 0.0000 25383.5951 0.0000 29172.7007 0.0000 29172.7007 29172.7007 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0274824 DU 0 408.492 DUDX -511.933 -511.933 30227.4 PRESSURE: 1433 0 0 0 0 0 0 0 0 0 GPRESSURE: 1433 0 0 0 0 0 0 0 0 0 ENERGY: 1433 122.6513 1306.7273 2919.4974 485.5277 -37.0895 -1414.1598 0.0000 25383.8718 0.0000 28767.0262 0.0000 28767.0262 28767.0262 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00274824 DU 0 2.81743 DUDX -511.933 -511.933 2562.52 PRESSURE: 1434 0 0 0 0 0 0 0 0 0 GPRESSURE: 1434 0 0 0 0 0 0 0 0 0 ENERGY: 1434 121.8722 1305.8165 2918.4199 485.6597 -37.0927 -1414.4885 0.0000 25383.9046 0.0000 28764.0916 0.0000 28764.0916 28764.0916 0.0000 LINE MINIMIZER BRACKET: DX 0.000457648 0.00229059 DU -0.117119 2.93455 DUDX -511.933 -0.0818279 2562.52 LINE MINIMIZER REDUCING GRADIENT FROM 483.874 TO 0.483874 PRESSURE: 1435 0 0 0 0 0 0 0 0 0 GPRESSURE: 1435 0 0 0 0 0 0 0 0 0 ENERGY: 1435 215.0512 1372.4090 3120.8239 508.4673 -37.0413 -1412.2520 0.0000 25382.7955 0.0000 29150.2535 0.0000 29150.2535 29150.2535 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0263486 DU 0 386.162 DUDX -483.874 -483.874 29710.5 PRESSURE: 1436 0 0 0 0 0 0 0 0 0 GPRESSURE: 1436 0 0 0 0 0 0 0 0 0 ENERGY: 1436 122.2296 1306.5276 2920.0662 485.9566 -37.0874 -1414.6536 0.0000 25383.7842 0.0000 28766.8232 0.0000 28766.8232 28766.8232 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00263486 DU 0 2.73156 DUDX -483.874 -483.874 2556.78 PRESSURE: 1437 0 0 0 0 0 0 0 0 0 GPRESSURE: 1437 0 0 0 0 0 0 0 0 0 ENERGY: 1437 121.7960 1305.8414 2918.4026 485.6773 -37.0919 -1414.5206 0.0000 25383.8853 0.0000 28763.9902 0.0000 28763.9902 28763.9902 0.0000 LINE MINIMIZER BRACKET: DX 0.00041923 0.00221563 DU -0.101392 2.83295 DUDX -483.874 0.121662 2556.78 LINE MINIMIZER REDUCING GRADIENT FROM 468.23 TO 0.46823 PRESSURE: 1438 0 0 0 0 0 0 0 0 0 GPRESSURE: 1438 0 0 0 0 0 0 0 0 0 ENERGY: 1438 166.6249 1348.2406 3014.7890 488.4324 -37.0886 -1411.2935 0.0000 25382.5490 0.0000 28952.2539 0.0000 28952.2539 28952.2539 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0189826 DU 0 188.264 DUDX -468.23 -468.23 20303.1 PRESSURE: 1439 0 0 0 0 0 0 0 0 0 GPRESSURE: 1439 0 0 0 0 0 0 0 0 0 ENERGY: 1439 121.9392 1306.4261 2919.5307 484.9673 -37.0915 -1414.4454 0.0000 25383.7454 0.0000 28765.0718 0.0000 28765.0718 28765.0718 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00189826 DU 0 1.0816 DUDX -468.23 -468.23 1608.01 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 121.7444 1305.9023 2918.4918 485.4980 -37.0918 -1414.5084 0.0000 25383.8536 0.0000 28763.8899 0.0000 28763.8899 28763.8899 0.0000 LINE MINIMIZER BRACKET: DX 0.000428137 0.00147012 DU -0.100306 1.1819 DUDX -468.23 -0.0227426 1608.01 LINE MINIMIZER REDUCING GRADIENT FROM 449.066 TO 0.449066 PRESSURE: 1441 0 0 0 0 0 0 0 0 0 GPRESSURE: 1441 0 0 0 0 0 0 0 0 0 ENERGY: 1441 148.3876 1331.7324 2983.3248 491.1436 -37.0924 -1414.0448 0.0000 25382.4418 0.0000 28885.8930 0.0000 28885.8930 28885.8930 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0148895 DU 0 122.003 DUDX -449.066 -449.066 16765.2 PRESSURE: 1442 0 0 0 0 0 0 0 0 0 GPRESSURE: 1442 0 0 0 0 0 0 0 0 0 ENERGY: 1442 121.8066 1306.4270 2918.8474 485.4567 -37.0918 -1414.6364 0.0000 25383.7078 0.0000 28764.5172 0.0000 28764.5172 28764.5172 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00148895 DU 0 0.627275 DUDX -449.066 -449.066 1291.16 PRESSURE: 1443 0 0 0 0 0 0 0 0 0 GPRESSURE: 1443 0 0 0 0 0 0 0 0 0 ENERGY: 1443 121.7055 1305.9938 2918.4510 485.4744 -37.0918 -1414.5451 0.0000 25383.8159 0.0000 28763.8037 0.0000 28763.8037 28763.8037 0.0000 LINE MINIMIZER BRACKET: DX 0.000384117 0.00110483 DU -0.0861901 0.713465 DUDX -449.066 0.095101 1291.16 LINE MINIMIZER REDUCING GRADIENT FROM 436.588 TO 0.436588 PRESSURE: 1444 0 0 0 0 0 0 0 0 0 GPRESSURE: 1444 0 0 0 0 0 0 0 0 0 ENERGY: 1444 141.7888 1323.9046 2958.0867 486.2622 -37.1086 -1413.8398 0.0000 25382.6388 0.0000 28841.7328 0.0000 28841.7328 28841.7328 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0122337 DU 0 77.9291 DUDX -436.588 -436.588 13173.2 PRESSURE: 1445 0 0 0 0 0 0 0 0 0 GPRESSURE: 1445 0 0 0 0 0 0 0 0 0 ENERGY: 1445 121.8240 1306.4494 2918.6596 485.1636 -37.0935 -1414.5957 0.0000 25383.6946 0.0000 28764.1019 0.0000 28764.1019 28764.1019 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00122337 DU 0 0.298191 DUDX -436.588 -436.588 924.169 PRESSURE: 1446 0 0 0 0 0 0 0 0 0 GPRESSURE: 1446 0 0 0 0 0 0 0 0 0 ENERGY: 1446 121.6981 1306.1076 2918.4269 485.3653 -37.0924 -1414.5643 0.0000 25383.7769 0.0000 28763.7180 0.0000 28763.7180 28763.7180 0.0000 LINE MINIMIZER BRACKET: DX 0.000392535 0.000830836 DU -0.0857189 0.38391 DUDX -436.588 -0.0432427 924.169 LINE MINIMIZER REDUCING GRADIENT FROM 371.777 TO 0.371777 PRESSURE: 1447 0 0 0 0 0 0 0 0 0 GPRESSURE: 1447 0 0 0 0 0 0 0 0 0 ENERGY: 1447 136.3267 1313.9065 2948.1601 486.3561 -37.1117 -1413.5051 0.0000 25382.7848 0.0000 28816.9174 0.0000 28816.9174 28816.9174 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0116816 DU 0 53.1994 DUDX -371.777 -371.777 9462.48 PRESSURE: 1448 0 0 0 0 0 0 0 0 0 GPRESSURE: 1448 0 0 0 0 0 0 0 0 0 ENERGY: 1448 121.9134 1306.0114 2918.7061 485.1984 -37.0943 -1414.5490 0.0000 25383.6747 0.0000 28763.8607 0.0000 28763.8607 28763.8607 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00116816 DU 0 0.142674 DUDX -371.777 -371.777 615.933 PRESSURE: 1449 0 0 0 0 0 0 0 0 0 GPRESSURE: 1449 0 0 0 0 0 0 0 0 0 ENERGY: 1449 121.7468 1306.0485 2918.4611 485.2955 -37.0931 -1414.5609 0.0000 25383.7384 0.0000 28763.6363 0.0000 28763.6363 28763.6363 0.0000 LINE MINIMIZER BRACKET: DX 0.000439647 0.000728512 DU -0.0816964 0.22437 DUDX -371.777 -0.00731747 615.933 LINE MINIMIZER REDUCING GRADIENT FROM 464.548 TO 0.464548 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 131.1165 1310.7721 2937.2432 485.6774 -37.1210 -1413.9251 0.0000 25382.8977 0.0000 28796.6608 0.0000 28796.6608 28796.6608 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00817503 DU 0 33.0245 DUDX -464.548 -464.548 8546.38 PRESSURE: 1451 0 0 0 0 0 0 0 0 0 GPRESSURE: 1451 0 0 0 0 0 0 0 0 0 ENERGY: 1451 121.9281 1305.9128 2918.6378 485.1592 -37.0958 -1414.5692 0.0000 25383.6517 0.0000 28763.6246 0.0000 28763.6246 28763.6246 0.0000 LINE MINIMIZER BRACKET: DX 0.000817503 0.00735753 DU -0.0116748 33.0362 DUDX -464.548 435.936 8546.38 PRESSURE: 1452 0 0 0 0 0 0 0 0 0 GPRESSURE: 1452 0 0 0 0 0 0 0 0 0 ENERGY: 1452 121.8194 1305.9616 2918.5051 485.2204 -37.0945 -1414.5672 0.0000 25383.6936 0.0000 28763.5384 0.0000 28763.5384 28763.5384 0.0000 LINE MINIMIZER BRACKET: DX 0.000421717 0.000395786 DU -0.0979435 0.0862688 DUDX -464.548 -0.0362402 435.936 LINE MINIMIZER REDUCING GRADIENT FROM 475.555 TO 0.475555 PRESSURE: 1453 0 0 0 0 0 0 0 0 0 GPRESSURE: 1453 0 0 0 0 0 0 0 0 0 ENERGY: 1453 129.8381 1309.2193 2930.0830 485.9210 -37.0778 -1413.0735 0.0000 25382.9733 0.0000 28787.8834 0.0000 28787.8834 28787.8834 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00717347 DU 0 24.345 DUDX -475.555 -475.555 7258.93 PRESSURE: 1454 0 0 0 0 0 0 0 0 0 GPRESSURE: 1454 0 0 0 0 0 0 0 0 0 ENERGY: 1454 121.9734 1305.8261 2918.4657 485.1595 -37.0928 -1414.4760 0.0000 25383.6192 0.0000 28763.4752 0.0000 28763.4752 28763.4752 0.0000 LINE MINIMIZER BRACKET: DX 0.000717347 0.00645612 DU -0.0631847 24.4082 DUDX -475.555 299.242 7258.93 PRESSURE: 1455 0 0 0 0 0 0 0 0 0 GPRESSURE: 1455 0 0 0 0 0 0 0 0 0 ENERGY: 1455 121.8968 1305.8663 2918.4494 485.1796 -37.0935 -1414.5128 0.0000 25383.6479 0.0000 28763.4337 0.0000 28763.4337 28763.4337 0.0000 LINE MINIMIZER BRACKET: DX 0.000440239 0.000277108 DU -0.10465 0.0414655 DUDX -475.555 -0.0104427 299.242 LINE MINIMIZER REDUCING GRADIENT FROM 465.621 TO 0.465621 PRESSURE: 1456 0 0 0 0 0 0 0 0 0 GPRESSURE: 1456 0 0 0 0 0 0 0 0 0 ENERGY: 1456 127.9308 1306.4307 2929.1958 488.0652 -37.0739 -1413.3537 0.0000 25382.9854 0.0000 28784.1803 0.0000 28784.1803 28784.1803 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00670176 DU 0 20.7466 DUDX -465.621 -465.621 6654.43 PRESSURE: 1457 0 0 0 0 0 0 0 0 0 GPRESSURE: 1457 0 0 0 0 0 0 0 0 0 ENERGY: 1457 121.9935 1305.5941 2918.3854 485.3463 -37.0915 -1414.4467 0.0000 25383.5794 0.0000 28763.3606 0.0000 28763.3606 28763.3606 0.0000 LINE MINIMIZER BRACKET: DX 0.000670176 0.00603159 DU -0.0731089 20.8197 DUDX -465.621 247.391 6654.43 PRESSURE: 1458 0 0 0 0 0 0 0 0 0 GPRESSURE: 1458 0 0 0 0 0 0 0 0 0 ENERGY: 1458 121.9471 1305.6803 2918.3790 485.2854 -37.0922 -1414.4709 0.0000 25383.6032 0.0000 28763.3319 0.0000 28763.3319 28763.3319 0.0000 LINE MINIMIZER BRACKET: DX 0.000437631 0.000232546 DU -0.101847 0.028738 DUDX -465.621 0.0268398 247.391 LINE MINIMIZER REDUCING GRADIENT FROM 511.2 TO 0.5112 PRESSURE: 1459 0 0 0 0 0 0 0 0 0 GPRESSURE: 1459 0 0 0 0 0 0 0 0 0 ENERGY: 1459 125.8243 1305.3396 2926.1014 486.3221 -37.0789 -1413.0181 0.0000 25382.8388 0.0000 28776.3293 0.0000 28776.3293 28776.3293 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00571361 DU 0 12.9974 DUDX -511.2 -511.2 5062.16 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 121.9601 1305.3892 2918.4639 485.3185 -37.0909 -1414.3664 0.0000 25383.5246 0.0000 28763.1990 0.0000 28763.1990 28763.1990 0.0000 LINE MINIMIZER BRACKET: DX 0.000571361 0.00514225 DU -0.132868 13.1303 DUDX -511.2 46.2552 5062.16 PRESSURE: 1461 0 0 0 0 0 0 0 0 0 GPRESSURE: 1461 0 0 0 0 0 0 0 0 0 ENERGY: 1461 121.9550 1305.4157 2918.4486 485.3145 -37.0910 -1414.3772 0.0000 25383.5324 0.0000 28763.1980 0.0000 28763.1980 28763.1980 0.0000 LINE MINIMIZER BRACKET: DX 0.000514225 5.71361e-05 DU -0.133901 0.00103242 DUDX -511.2 -9.47816 46.2552 PRESSURE: 1462 0 0 0 0 0 0 0 0 0 GPRESSURE: 1462 0 0 0 0 0 0 0 0 0 ENERGY: 1462 121.9558 1305.4111 2918.4511 485.3152 -37.0910 -1414.3754 0.0000 25383.5310 0.0000 28763.1979 0.0000 28763.1979 28763.1979 0.0000 LINE MINIMIZER BRACKET: DX 9.82924e-06 4.73069e-05 DU -0.00010326 0.00113568 DUDX -9.47816 0.109941 46.2552 LINE MINIMIZER REDUCING GRADIENT FROM 650.881 TO 0.650881 PRESSURE: 1463 0 0 0 0 0 0 0 0 0 GPRESSURE: 1463 0 0 0 0 0 0 0 0 0 ENERGY: 1463 124.7049 1305.8558 2924.6027 486.0709 -37.0935 -1412.7056 0.0000 25382.6163 0.0000 28774.0515 0.0000 28774.0515 28774.0515 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00430793 DU 0 10.8536 DUDX -650.881 -650.881 5704.64 PRESSURE: 1464 0 0 0 0 0 0 0 0 0 GPRESSURE: 1464 0 0 0 0 0 0 0 0 0 ENERGY: 1464 121.9499 1305.2336 2918.4433 485.3249 -37.0913 -1414.2418 0.0000 25383.4351 0.0000 28763.0536 0.0000 28763.0536 28763.0536 0.0000 LINE MINIMIZER BRACKET: DX 0.000442219 0.00386571 DU -0.144292 10.9979 DUDX -650.881 -1.95319 5704.64 PRESSURE: 1465 0 0 0 0 0 0 0 0 0 GPRESSURE: 1465 0 0 0 0 0 0 0 0 0 ENERGY: 1465 121.9982 1305.1200 2918.5561 485.3461 -37.0915 -1414.1179 0.0000 25383.3516 0.0000 28763.1625 0.0000 28763.1625 28763.1625 0.0000 LINE MINIMIZER BRACKET: DX 0.000442219 0.000386571 DU -0.144292 0.108932 DUDX -650.881 -1.95319 565.721 PRESSURE: 1466 0 0 0 0 0 0 0 0 0 GPRESSURE: 1466 0 0 0 0 0 0 0 0 0 ENERGY: 1466 121.9525 1305.2204 2918.4495 485.3265 -37.0913 -1414.2298 0.0000 25383.4267 0.0000 28763.0546 0.0000 28763.0546 28763.0546 0.0000 LINE MINIMIZER BRACKET: DX 0.000442219 3.86571e-05 DU -0.144292 0.000989329 DUDX -650.881 -1.95319 54.7957 PRESSURE: 1467 0 0 0 0 0 0 0 0 0 GPRESSURE: 1467 0 0 0 0 0 0 0 0 0 ENERGY: 1467 121.9501 1305.2322 2918.4438 485.3251 -37.0913 -1414.2406 0.0000 25383.4342 0.0000 28763.0535 0.0000 28763.0535 28763.0535 0.0000 LINE MINIMIZER BRACKET: DX 3.86571e-06 3.47914e-05 DU -6.58182e-05 0.00105515 DUDX -1.95319 3.72151 54.7957 PRESSURE: 1468 0 0 0 0 0 0 0 0 0 GPRESSURE: 1468 0 0 0 0 0 0 0 0 0 ENERGY: 1468 121.9501 1305.2324 2918.4438 485.3250 -37.0913 -1414.2408 0.0000 25383.4343 0.0000 28763.0535 0.0000 28763.0535 28763.0535 0.0000 LINE MINIMIZER BRACKET: DX 3.47914e-06 3.86571e-07 DU -8.0404e-05 1.45858e-05 DUDX -1.95319 3.15407 3.72151 PRESSURE: 1469 0 0 0 0 0 0 0 0 0 GPRESSURE: 1469 0 0 0 0 0 0 0 0 0 ENERGY: 1469 121.9501 1305.2325 2918.4437 485.3250 -37.0913 -1414.2409 0.0000 25383.4344 0.0000 28763.0535 0.0000 28763.0535 28763.0535 0.0000 LINE MINIMIZER BRACKET: DX 3.47914e-07 3.86571e-07 DU -5.19173e-06 1.45858e-05 DUDX 2.64331 3.15407 3.72151 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 121.9501 1305.2324 2918.4438 485.3250 -37.0913 -1414.2408 0.0000 25383.4343 0.0000 28763.0535 0.0000 28763.0535 28763.0535 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 682.255 TO 0.682255 PRESSURE: 1471 0 0 0 0 0 0 0 0 0 GPRESSURE: 1471 0 0 0 0 0 0 0 0 0 ENERGY: 1471 124.3264 1306.6380 2923.6568 485.7645 -37.0946 -1412.7907 0.0000 25382.3453 0.0000 28772.8457 0.0000 28772.8457 28772.8457 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00397016 DU 0 9.7922 DUDX -682.255 -682.255 5637.19 PRESSURE: 1472 0 0 0 0 0 0 0 0 0 GPRESSURE: 1472 0 0 0 0 0 0 0 0 0 ENERGY: 1472 121.9334 1305.1736 2918.3864 485.3092 -37.0917 -1414.1190 0.0000 25383.3141 0.0000 28762.9061 0.0000 28762.9061 28762.9061 0.0000 LINE MINIMIZER BRACKET: DX 0.000430123 0.00354004 DU -0.147434 9.93964 DUDX -682.255 -3.32007 5637.19 PRESSURE: 1473 0 0 0 0 0 0 0 0 0 GPRESSURE: 1473 0 0 0 0 0 0 0 0 0 ENERGY: 1473 121.9688 1305.1635 2918.4526 485.3077 -37.0920 -1414.0122 0.0000 25383.2157 0.0000 28763.0040 0.0000 28763.0040 28763.0040 0.0000 LINE MINIMIZER BRACKET: DX 0.000430123 0.000354004 DU -0.147434 0.097927 DUDX -682.255 -3.32007 556.235 PRESSURE: 1474 0 0 0 0 0 0 0 0 0 GPRESSURE: 1474 0 0 0 0 0 0 0 0 0 ENERGY: 1474 121.9349 1305.1711 2918.3884 485.3085 -37.0917 -1414.1085 0.0000 25383.3043 0.0000 28762.9070 0.0000 28762.9070 28762.9070 0.0000 LINE MINIMIZER BRACKET: DX 0.000430123 3.54004e-05 DU -0.147434 0.000890346 DUDX -682.255 -3.32007 52.6023 PRESSURE: 1475 0 0 0 0 0 0 0 0 0 GPRESSURE: 1475 0 0 0 0 0 0 0 0 0 ENERGY: 1475 121.9335 1305.1734 2918.3866 485.3091 -37.0917 -1414.1179 0.0000 25383.3132 0.0000 28762.9061 0.0000 28762.9061 28762.9061 0.0000 LINE MINIMIZER BRACKET: DX 0.000430123 3.54004e-06 DU -0.147434 2.6244e-05 DUDX -682.255 -3.32007 2.27186 PRESSURE: 1476 0 0 0 0 0 0 0 0 0 GPRESSURE: 1476 0 0 0 0 0 0 0 0 0 ENERGY: 1476 121.9334 1305.1736 2918.3864 485.3091 -37.0917 -1414.1188 0.0000 25383.3140 0.0000 28762.9061 0.0000 28762.9061 28762.9061 0.0000 LINE MINIMIZER BRACKET: DX 0.000430123 5.47496e-07 DU -0.147434 5.39831e-06 DUDX -682.255 -3.32007 -2.45522 PRESSURE: 1477 0 0 0 0 0 0 0 0 0 GPRESSURE: 1477 0 0 0 0 0 0 0 0 0 ENERGY: 1477 121.9334 1305.1736 2918.3864 485.3092 -37.0917 -1414.1190 0.0000 25383.3141 0.0000 28762.9061 0.0000 28762.9061 28762.9061 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 724.701 TO 0.724701 PRESSURE: 1478 0 0 0 0 0 0 0 0 0 GPRESSURE: 1478 0 0 0 0 0 0 0 0 0 ENERGY: 1478 124.3535 1304.0129 2923.5364 487.7870 -37.0912 -1412.6176 0.0000 25382.0603 0.0000 28772.0412 0.0000 28772.0412 28772.0412 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00369399 DU 0 9.13517 DUDX -724.701 -724.701 5692.08 PRESSURE: 1479 0 0 0 0 0 0 0 0 0 GPRESSURE: 1479 0 0 0 0 0 0 0 0 0 ENERGY: 1479 121.9220 1304.8484 2918.3635 485.5257 -37.0917 -1413.9841 0.0000 25383.1697 0.0000 28762.7537 0.0000 28762.7537 28762.7537 0.0000 LINE MINIMIZER BRACKET: DX 0.00041859 0.0032754 DU -0.152387 9.28756 DUDX -724.701 -3.26135 5692.08 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 121.9634 1304.6282 2918.4537 485.7066 -37.0916 -1413.8722 0.0000 25383.0573 0.0000 28762.8452 0.0000 28762.8452 28762.8452 0.0000 LINE MINIMIZER BRACKET: DX 0.00041859 0.00032754 DU -0.152387 0.091552 DUDX -724.701 -3.26135 561.978 PRESSURE: 1481 0 0 0 0 0 0 0 0 0 GPRESSURE: 1481 0 0 0 0 0 0 0 0 0 ENERGY: 1481 121.9242 1304.8250 2918.3683 485.5434 -37.0917 -1413.9732 0.0000 25383.1585 0.0000 28762.7545 0.0000 28762.7545 28762.7545 0.0000 LINE MINIMIZER BRACKET: DX 0.00041859 3.2754e-05 DU -0.152387 0.000843837 DUDX -724.701 -3.26135 53.2321 PRESSURE: 1482 0 0 0 0 0 0 0 0 0 GPRESSURE: 1482 0 0 0 0 0 0 0 0 0 ENERGY: 1482 121.9222 1304.8460 2918.3640 485.5275 -37.0917 -1413.9830 0.0000 25383.1686 0.0000 28762.7537 0.0000 28762.7537 28762.7537 0.0000 LINE MINIMIZER BRACKET: DX 3.2754e-06 2.94786e-05 DU -8.75954e-06 0.000852596 DUDX -3.26135 2.38773 53.2321 PRESSURE: 1483 0 0 0 0 0 0 0 0 0 GPRESSURE: 1483 0 0 0 0 0 0 0 0 0 ENERGY: 1483 121.9222 1304.8466 2918.3639 485.5271 -37.0917 -1413.9833 0.0000 25383.1688 0.0000 28762.7536 0.0000 28762.7536 28762.7536 0.0000 LINE MINIMIZER BRACKET: DX 2.50291e-06 7.72488e-07 DU -4.0188e-05 3.14284e-05 DUDX -3.26135 1.05542 2.38773 PRESSURE: 1484 0 0 0 0 0 0 0 0 0 GPRESSURE: 1484 0 0 0 0 0 0 0 0 0 ENERGY: 1484 121.9222 1304.8468 2918.3638 485.5269 -37.0917 -1413.9834 0.0000 25383.1690 0.0000 28762.7537 0.0000 28762.7537 28762.7537 0.0000 LINE MINIMIZER BRACKET: DX 2.50291e-07 7.72488e-07 DU -6.02652e-05 3.14284e-05 DUDX 0.623706 1.05542 2.38773 PRESSURE: 1485 0 0 0 0 0 0 0 0 0 GPRESSURE: 1485 0 0 0 0 0 0 0 0 0 ENERGY: 1485 121.9222 1304.8466 2918.3639 485.5271 -37.0917 -1413.9833 0.0000 25383.1688 0.0000 28762.7536 0.0000 28762.7536 28762.7536 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 670.776 TO 0.670776 PRESSURE: 1486 0 0 0 0 0 0 0 0 0 GPRESSURE: 1486 0 0 0 0 0 0 0 0 0 ENERGY: 1486 124.1665 1305.6569 2922.6329 486.9604 -37.1054 -1412.5074 0.0000 25381.7465 0.0000 28771.5504 0.0000 28771.5504 28771.5504 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00390221 DU 0 8.79679 DUDX -670.776 -670.776 5187.88 PRESSURE: 1487 0 0 0 0 0 0 0 0 0 GPRESSURE: 1487 0 0 0 0 0 0 0 0 0 ENERGY: 1487 121.8744 1304.7520 2918.2883 485.6270 -37.0933 -1413.8485 0.0000 25383.0035 0.0000 28762.6035 0.0000 28762.6035 28762.6035 0.0000 LINE MINIMIZER BRACKET: DX 0.000447425 0.00345479 DU -0.15014 8.94693 DUDX -670.776 -0.839915 5187.88 PRESSURE: 1488 0 0 0 0 0 0 0 0 0 GPRESSURE: 1488 0 0 0 0 0 0 0 0 0 ENERGY: 1488 121.8914 1304.7121 2918.3301 485.7156 -37.0945 -1413.7382 0.0000 25382.8761 0.0000 28762.6925 0.0000 28762.6925 28762.6925 0.0000 LINE MINIMIZER BRACKET: DX 0.000447425 0.000345479 DU -0.15014 0.0890404 DUDX -670.776 -0.839915 516.475 PRESSURE: 1489 0 0 0 0 0 0 0 0 0 GPRESSURE: 1489 0 0 0 0 0 0 0 0 0 ENERGY: 1489 121.8740 1304.7467 2918.2886 485.6354 -37.0934 -1413.8377 0.0000 25382.9907 0.0000 28762.6043 0.0000 28762.6043 28762.6043 0.0000 LINE MINIMIZER BRACKET: DX 0.000447425 3.45479e-05 DU -0.15014 0.000824261 DUDX -670.776 -0.839915 50.8887 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 121.8743 1304.7515 2918.2883 485.6278 -37.0933 -1413.8474 0.0000 25383.0022 0.0000 28762.6035 0.0000 28762.6035 28762.6035 0.0000 LINE MINIMIZER BRACKET: DX 0.000447425 3.45479e-06 DU -0.15014 3.38523e-06 DUDX -670.776 -0.839915 4.33294 PRESSURE: 1491 0 0 0 0 0 0 0 0 0 GPRESSURE: 1491 0 0 0 0 0 0 0 0 0 ENERGY: 1491 121.8744 1304.7519 2918.2883 485.6272 -37.0933 -1413.8482 0.0000 25383.0031 0.0000 28762.6034 0.0000 28762.6034 28762.6034 0.0000 LINE MINIMIZER BRACKET: DX 7.97273e-07 2.65751e-06 DU -8.8672e-05 9.20572e-05 DUDX -0.839915 0.353828 4.33294 LINE MINIMIZER REDUCING GRADIENT FROM 656.616 TO 0.656616 PRESSURE: 1492 0 0 0 0 0 0 0 0 0 GPRESSURE: 1492 0 0 0 0 0 0 0 0 0 ENERGY: 1492 123.4110 1305.3350 2923.7330 486.8034 -37.1227 -1412.4995 0.0000 25381.5380 0.0000 28771.1983 0.0000 28771.1983 28771.1983 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00394621 DU 0 8.5949 DUDX -656.616 -656.616 5014.11 PRESSURE: 1493 0 0 0 0 0 0 0 0 0 GPRESSURE: 1493 0 0 0 0 0 0 0 0 0 ENERGY: 1493 121.7758 1304.6411 2918.3293 485.6982 -37.0967 -1413.7252 0.0000 25382.8310 0.0000 28762.4535 0.0000 28762.4535 28762.4535 0.0000 LINE MINIMIZER BRACKET: DX 0.000457051 0.00348916 DU -0.1499 8.7448 DUDX -656.616 0.55682 5014.11 LINE MINIMIZER REDUCING GRADIENT FROM 702.178 TO 0.702178 PRESSURE: 1494 0 0 0 0 0 0 0 0 0 GPRESSURE: 1494 0 0 0 0 0 0 0 0 0 ENERGY: 1494 123.2837 1305.6847 2923.1082 486.1856 -37.1317 -1412.0381 0.0000 25381.4404 0.0000 28770.5326 0.0000 28770.5326 28770.5326 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366718 DU 0 8.07913 DUDX -702.178 -702.178 5111.97 PRESSURE: 1495 0 0 0 0 0 0 0 0 0 GPRESSURE: 1495 0 0 0 0 0 0 0 0 0 ENERGY: 1495 121.6754 1304.5817 2918.3415 485.6946 -37.1010 -1413.5545 0.0000 25382.6604 0.0000 28762.2981 0.0000 28762.2981 28762.2981 0.0000 LINE MINIMIZER BRACKET: DX 0.000443163 0.00322402 DU -0.155379 8.23451 DUDX -702.178 0.223178 5111.97 LINE MINIMIZER REDUCING GRADIENT FROM 720.998 TO 0.720998 PRESSURE: 1496 0 0 0 0 0 0 0 0 0 GPRESSURE: 1496 0 0 0 0 0 0 0 0 0 ENERGY: 1496 123.5165 1304.8604 2923.2924 486.8362 -37.1191 -1412.2150 0.0000 25381.3145 0.0000 28770.4861 0.0000 28770.4861 28770.4861 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0035707 DU 0 8.18796 DUDX -720.998 -720.998 5321.09 PRESSURE: 1497 0 0 0 0 0 0 0 0 0 GPRESSURE: 1497 0 0 0 0 0 0 0 0 0 ENERGY: 1497 121.6230 1304.4266 2918.3560 485.7718 -37.1032 -1413.4271 0.0000 25382.4967 0.0000 28762.1438 0.0000 28762.1438 28762.1438 0.0000 LINE MINIMIZER BRACKET: DX 0.000427072 0.00314363 DU -0.154368 8.34232 DUDX -720.998 -1.75069 5321.09 PRESSURE: 1498 0 0 0 0 0 0 0 0 0 GPRESSURE: 1498 0 0 0 0 0 0 0 0 0 ENERGY: 1498 121.6313 1304.3452 2918.4668 485.8389 -37.1048 -1413.3275 0.0000 25382.3767 0.0000 28762.2265 0.0000 28762.2265 28762.2265 0.0000 LINE MINIMIZER BRACKET: DX 0.000427072 0.000314363 DU -0.154368 0.0827226 DUDX -720.998 -1.75069 527.915 PRESSURE: 1499 0 0 0 0 0 0 0 0 0 GPRESSURE: 1499 0 0 0 0 0 0 0 0 0 ENERGY: 1499 121.6221 1304.4172 2918.3632 485.7781 -37.1034 -1413.4173 0.0000 25382.4847 0.0000 28762.1445 0.0000 28762.1445 28762.1445 0.0000 LINE MINIMIZER BRACKET: DX 0.000427072 3.14363e-05 DU -0.154368 0.000767137 DUDX -720.998 -1.75069 51.2048 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 121.6229 1304.4256 2918.3566 485.7724 -37.1032 -1413.4261 0.0000 25382.4955 0.0000 28762.1438 0.0000 28762.1438 28762.1438 0.0000 LINE MINIMIZER BRACKET: DX 0.000427072 3.14363e-06 DU -0.154368 5.55738e-06 DUDX -720.998 -1.75069 3.5448 PRESSURE: 1501 0 0 0 0 0 0 0 0 0 GPRESSURE: 1501 0 0 0 0 0 0 0 0 0 ENERGY: 1501 121.6230 1304.4263 2918.3561 485.7719 -37.1032 -1413.4268 0.0000 25382.4964 0.0000 28762.1438 0.0000 28762.1438 28762.1438 0.0000 LINE MINIMIZER BRACKET: DX 0.000427072 7.82081e-07 DU -0.154368 2.81133e-05 DUDX -720.998 -1.75069 -0.433278 PRESSURE: 1502 0 0 0 0 0 0 0 0 0 GPRESSURE: 1502 0 0 0 0 0 0 0 0 0 ENERGY: 1502 121.6230 1304.4266 2918.3560 485.7718 -37.1032 -1413.4271 0.0000 25382.4967 0.0000 28762.1438 0.0000 28762.1438 28762.1438 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 698.057 TO 0.698057 PRESSURE: 1503 0 0 0 0 0 0 0 0 0 GPRESSURE: 1503 0 0 0 0 0 0 0 0 0 ENERGY: 1503 123.6785 1305.4526 2922.9304 486.8971 -37.1377 -1411.5563 0.0000 25381.1956 0.0000 28771.4601 0.0000 28771.4601 28771.4601 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00371734 DU 0 9.31635 DUDX -698.057 -698.057 5727.74 PRESSURE: 1504 0 0 0 0 0 0 0 0 0 GPRESSURE: 1504 0 0 0 0 0 0 0 0 0 ENERGY: 1504 121.5667 1304.3486 2918.2624 485.8334 -37.1070 -1413.2545 0.0000 25382.3523 0.0000 28762.0019 0.0000 28762.0019 28762.0019 0.0000 LINE MINIMIZER BRACKET: DX 0.000404919 0.00331242 DU -0.14182 9.45817 DUDX -698.057 -2.23312 5727.74 PRESSURE: 1505 0 0 0 0 0 0 0 0 0 GPRESSURE: 1505 0 0 0 0 0 0 0 0 0 ENERGY: 1505 121.5707 1304.3194 2918.2936 485.8949 -37.1101 -1413.1076 0.0000 25382.2347 0.0000 28762.0955 0.0000 28762.0955 28762.0955 0.0000 LINE MINIMIZER BRACKET: DX 0.000404919 0.000331242 DU -0.14182 0.0936 DUDX -698.057 -2.23312 567.386 PRESSURE: 1506 0 0 0 0 0 0 0 0 0 GPRESSURE: 1506 0 0 0 0 0 0 0 0 0 ENERGY: 1506 121.5651 1304.3443 2918.2612 485.8391 -37.1073 -1413.2400 0.0000 25382.3406 0.0000 28762.0029 0.0000 28762.0029 28762.0029 0.0000 LINE MINIMIZER BRACKET: DX 0.000404919 3.31242e-05 DU -0.14182 0.0009484 DUDX -698.057 -2.23312 54.7103 PRESSURE: 1507 0 0 0 0 0 0 0 0 0 GPRESSURE: 1507 0 0 0 0 0 0 0 0 0 ENERGY: 1507 121.5666 1304.3482 2918.2623 485.8339 -37.1070 -1413.2530 0.0000 25382.3511 0.0000 28762.0019 0.0000 28762.0019 28762.0019 0.0000 LINE MINIMIZER BRACKET: DX 3.31242e-06 2.98118e-05 DU -2.33301e-05 0.00097173 DUDX -2.23312 3.46105 54.7103 PRESSURE: 1508 0 0 0 0 0 0 0 0 0 GPRESSURE: 1508 0 0 0 0 0 0 0 0 0 ENERGY: 1508 121.5666 1304.3482 2918.2623 485.8338 -37.1070 -1413.2533 0.0000 25382.3514 0.0000 28762.0020 0.0000 28762.0020 28762.0020 0.0000 LINE MINIMIZER BRACKET: DX 5.45705e-07 2.98118e-05 DU -0.00010464 0.00097173 DUDX 2.52296 3.46105 54.7103 PRESSURE: 1509 0 0 0 0 0 0 0 0 0 GPRESSURE: 1509 0 0 0 0 0 0 0 0 0 ENERGY: 1509 121.5666 1304.3482 2918.2623 485.8339 -37.1070 -1413.2530 0.0000 25382.3511 0.0000 28762.0019 0.0000 28762.0019 28762.0019 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 639.167 TO 0.639167 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 123.5917 1305.0017 2924.1151 486.9357 -37.1448 -1411.7452 0.0000 25381.1184 0.0000 28771.8726 0.0000 28771.8726 28771.8726 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00398836 DU 0 9.87069 DUDX -639.167 -639.167 5599.25 PRESSURE: 1511 0 0 0 0 0 0 0 0 0 GPRESSURE: 1511 0 0 0 0 0 0 0 0 0 ENERGY: 1511 121.4895 1304.2359 2918.2715 485.8896 -37.1110 -1413.1266 0.0000 25382.2220 0.0000 28761.8710 0.0000 28761.8710 28761.8710 0.0000 LINE MINIMIZER BRACKET: DX 0.000409312 0.00357905 DU -0.130962 10.0016 DUDX -639.167 -1.08661 5599.25 PRESSURE: 1512 0 0 0 0 0 0 0 0 0 GPRESSURE: 1512 0 0 0 0 0 0 0 0 0 ENERGY: 1512 121.4749 1304.1715 2918.3905 485.9491 -37.1144 -1413.0108 0.0000 25382.1096 0.0000 28761.9704 0.0000 28761.9704 28761.9704 0.0000 LINE MINIMIZER BRACKET: DX 0.000409312 0.000357905 DU -0.130962 0.0994348 DUDX -639.167 -1.08661 556.991 PRESSURE: 1513 0 0 0 0 0 0 0 0 0 GPRESSURE: 1513 0 0 0 0 0 0 0 0 0 ENERGY: 1513 121.4858 1304.2281 2918.2787 485.8951 -37.1113 -1413.1153 0.0000 25382.2107 0.0000 28761.8719 0.0000 28761.8719 28761.8719 0.0000 LINE MINIMIZER BRACKET: DX 0.000409312 3.57905e-05 DU -0.130962 0.000928618 DUDX -639.167 -1.08661 54.7138 PRESSURE: 1514 0 0 0 0 0 0 0 0 0 GPRESSURE: 1514 0 0 0 0 0 0 0 0 0 ENERGY: 1514 121.4891 1304.2351 2918.2721 485.8902 -37.1110 -1413.1255 0.0000 25382.2209 0.0000 28761.8709 0.0000 28761.8709 28761.8709 0.0000 LINE MINIMIZER BRACKET: DX 3.57905e-06 3.22114e-05 DU -5.73633e-05 0.000985982 DUDX -1.08661 4.49337 54.7138 PRESSURE: 1515 0 0 0 0 0 0 0 0 0 GPRESSURE: 1515 0 0 0 0 0 0 0 0 0 ENERGY: 1515 121.4892 1304.2352 2918.2721 485.8901 -37.1110 -1413.1256 0.0000 25382.2209 0.0000 28761.8709 0.0000 28761.8709 28761.8709 0.0000 LINE MINIMIZER BRACKET: DX 3.1872e-06 3.91844e-07 DU -8.61182e-05 2.87548e-05 DUDX -1.08661 3.88248 4.49337 PRESSURE: 1516 0 0 0 0 0 0 0 0 0 GPRESSURE: 1516 0 0 0 0 0 0 0 0 0 ENERGY: 1516 121.4892 1304.2353 2918.2720 485.8901 -37.1110 -1413.1257 0.0000 25382.2211 0.0000 28761.8709 0.0000 28761.8709 28761.8709 0.0000 LINE MINIMIZER BRACKET: DX 3.1872e-07 3.91844e-07 DU -1.40519e-05 2.87548e-05 DUDX 3.38555 3.88248 4.49337 PRESSURE: 1517 0 0 0 0 0 0 0 0 0 GPRESSURE: 1517 0 0 0 0 0 0 0 0 0 ENERGY: 1517 121.4892 1304.2352 2918.2721 485.8901 -37.1110 -1413.1256 0.0000 25382.2209 0.0000 28761.8709 0.0000 28761.8709 28761.8709 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 636.745 TO 0.636745 PRESSURE: 1518 0 0 0 0 0 0 0 0 0 GPRESSURE: 1518 0 0 0 0 0 0 0 0 0 ENERGY: 1518 123.5783 1305.2487 2925.7415 485.2934 -37.1439 -1411.6434 0.0000 25381.0331 0.0000 28772.1077 0.0000 28772.1077 28772.1077 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00395345 DU 0 10.2368 DUDX -636.745 -636.745 5822.11 PRESSURE: 1519 0 0 0 0 0 0 0 0 0 GPRESSURE: 1519 0 0 0 0 0 0 0 0 0 ENERGY: 1519 121.4237 1304.1632 2918.4108 485.7686 -37.1143 -1413.0049 0.0000 25382.0996 0.0000 28761.7466 0.0000 28761.7466 28761.7466 0.0000 LINE MINIMIZER BRACKET: DX 0.000395345 0.0035581 DU -0.124244 10.3611 DUDX -636.745 8.05331 5822.11 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 121.4275 1304.1687 2918.3908 485.7801 -37.1140 -1413.0172 0.0000 25382.1117 0.0000 28761.7476 0.0000 28761.7476 28761.7476 0.0000 LINE MINIMIZER BRACKET: DX 3.95345e-05 0.0035581 DU -0.000920266 10.3611 DUDX -56.4212 8.05331 5822.11 PRESSURE: 1521 0 0 0 0 0 0 0 0 0 GPRESSURE: 1521 0 0 0 0 0 0 0 0 0 ENERGY: 1521 121.4241 1304.1639 2918.4081 485.7700 -37.1143 -1413.0065 0.0000 25382.1012 0.0000 28761.7466 0.0000 28761.7466 28761.7466 0.0000 LINE MINIMIZER BRACKET: DX 3.44535e-05 5.08098e-06 DU -0.000929988 9.72229e-06 DUDX -56.4212 -0.232934 8.05331 LINE MINIMIZER REDUCING GRADIENT FROM 618.153 TO 0.618153 PRESSURE: 1522 0 0 0 0 0 0 0 0 0 GPRESSURE: 1522 0 0 0 0 0 0 0 0 0 ENERGY: 1522 123.8030 1304.5355 2924.5530 486.7826 -37.1279 -1411.8987 0.0000 25380.8799 0.0000 28771.5274 0.0000 28771.5274 28771.5274 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00404497 DU 0 9.78081 DUDX -618.153 -618.153 5449.41 PRESSURE: 1523 0 0 0 0 0 0 0 0 0 GPRESSURE: 1523 0 0 0 0 0 0 0 0 0 ENERGY: 1523 121.4025 1304.0186 2918.4486 485.8125 -37.1157 -1412.9210 0.0000 25381.9742 0.0000 28761.6197 0.0000 28761.6197 28761.6197 0.0000 LINE MINIMIZER BRACKET: DX 0.00041177 0.0036332 DU -0.126957 9.90776 DUDX -618.153 1.37124 5449.41 PRESSURE: 1524 0 0 0 0 0 0 0 0 0 GPRESSURE: 1524 0 0 0 0 0 0 0 0 0 ENERGY: 1524 121.4019 1304.0312 2918.4386 485.8077 -37.1156 -1412.9299 0.0000 25381.9868 0.0000 28761.6208 0.0000 28761.6208 28761.6208 0.0000 LINE MINIMIZER BRACKET: DX 4.1177e-05 0.0036332 DU -0.00117301 9.90776 DUDX -60.5518 1.37124 5449.41 PRESSURE: 1525 0 0 0 0 0 0 0 0 0 GPRESSURE: 1525 0 0 0 0 0 0 0 0 0 ENERGY: 1525 121.4024 1304.0198 2918.4475 485.8121 -37.1157 -1412.9219 0.0000 25381.9754 0.0000 28761.6196 0.0000 28761.6196 28761.6196 0.0000 LINE MINIMIZER BRACKET: DX 3.70593e-05 4.1177e-06 DU -0.00123168 5.86693e-05 DUDX -60.5518 -4.82076 1.37124 PRESSURE: 1526 0 0 0 0 0 0 0 0 0 GPRESSURE: 1526 0 0 0 0 0 0 0 0 0 ENERGY: 1526 121.4024 1304.0197 2918.4477 485.8121 -37.1157 -1412.9218 0.0000 25381.9753 0.0000 28761.6196 0.0000 28761.6196 28761.6196 0.0000 LINE MINIMIZER BRACKET: DX 5.20494e-07 3.5972e-06 DU -8.25432e-07 5.94947e-05 DUDX -4.82076 -4.03803 1.37124 PRESSURE: 1527 0 0 0 0 0 0 0 0 0 GPRESSURE: 1527 0 0 0 0 0 0 0 0 0 ENERGY: 1527 121.4024 1304.0196 2918.4478 485.8122 -37.1157 -1412.9217 0.0000 25381.9751 0.0000 28761.6196 0.0000 28761.6196 28761.6196 0.0000 LINE MINIMIZER BRACKET: DX 5.20494e-07 3.5972e-07 DU -8.25432e-07 1.44002e-06 DUDX -4.82076 -4.03803 -3.49712 PRESSURE: 1528 0 0 0 0 0 0 0 0 0 GPRESSURE: 1528 0 0 0 0 0 0 0 0 0 ENERGY: 1528 121.4024 1304.0197 2918.4477 485.8121 -37.1157 -1412.9218 0.0000 25381.9753 0.0000 28761.6196 0.0000 28761.6196 28761.6196 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 596.589 TO 0.596589 PRESSURE: 1529 0 0 0 0 0 0 0 0 0 GPRESSURE: 1529 0 0 0 0 0 0 0 0 0 ENERGY: 1529 123.9883 1303.7577 2923.0533 488.1983 -37.1349 -1412.0907 0.0000 25380.8078 0.0000 28770.5798 0.0000 28770.5798 28770.5798 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00417145 DU 0 8.96019 DUDX -596.589 -596.589 4897.44 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 121.4205 1303.7951 2918.3912 486.0091 -37.1178 -1412.8593 0.0000 25381.8456 0.0000 28761.4844 0.0000 28761.4844 28761.4844 0.0000 LINE MINIMIZER BRACKET: DX 0.000453376 0.00371807 DU -0.135211 9.0954 DUDX -596.589 -0.286615 4897.44 LINE MINIMIZER REDUCING GRADIENT FROM 669.161 TO 0.669161 PRESSURE: 1531 0 0 0 0 0 0 0 0 0 GPRESSURE: 1531 0 0 0 0 0 0 0 0 0 ENERGY: 1531 124.1452 1303.0707 2923.3032 488.6392 -37.1377 -1411.8236 0.0000 25380.7432 0.0000 28770.9401 0.0000 28770.9401 28770.9401 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00367335 DU 0 9.4557 DUDX -669.161 -669.161 5826.85 PRESSURE: 1532 0 0 0 0 0 0 0 0 0 GPRESSURE: 1532 0 0 0 0 0 0 0 0 0 ENERGY: 1532 121.4472 1303.5358 2918.3207 486.2228 -37.1199 -1412.7784 0.0000 25381.7291 0.0000 28761.3573 0.0000 28761.3573 28761.3573 0.0000 LINE MINIMIZER BRACKET: DX 0.000378945 0.00329441 DU -0.127058 9.58276 DUDX -669.161 -1.22118 5826.85 PRESSURE: 1533 0 0 0 0 0 0 0 0 0 GPRESSURE: 1533 0 0 0 0 0 0 0 0 0 ENERGY: 1533 121.5176 1303.3447 2918.3675 486.4193 -37.1217 -1412.7031 0.0000 25381.6283 0.0000 28761.4526 0.0000 28761.4526 28761.4526 0.0000 LINE MINIMIZER BRACKET: DX 0.000378945 0.000329441 DU -0.127058 0.0952371 DUDX -669.161 -1.22118 579.738 PRESSURE: 1534 0 0 0 0 0 0 0 0 0 GPRESSURE: 1534 0 0 0 0 0 0 0 0 0 ENERGY: 1534 121.4523 1303.5152 2918.3209 486.2420 -37.1201 -1412.7710 0.0000 25381.7189 0.0000 28761.3582 0.0000 28761.3582 28761.3582 0.0000 LINE MINIMIZER BRACKET: DX 0.000378945 3.29441e-05 DU -0.127058 0.000821957 DUDX -669.161 -1.22118 56.8623 PRESSURE: 1535 0 0 0 0 0 0 0 0 0 GPRESSURE: 1535 0 0 0 0 0 0 0 0 0 ENERGY: 1535 121.4477 1303.5337 2918.3207 486.2247 -37.1199 -1412.7776 0.0000 25381.7281 0.0000 28761.3574 0.0000 28761.3574 28761.3574 0.0000 LINE MINIMIZER BRACKET: DX 0.000378945 3.29441e-06 DU -0.127058 2.10754e-05 DUDX -669.161 -1.22118 4.58706 PRESSURE: 1536 0 0 0 0 0 0 0 0 0 GPRESSURE: 1536 0 0 0 0 0 0 0 0 0 ENERGY: 1536 121.4473 1303.5356 2918.3207 486.2230 -37.1199 -1412.7783 0.0000 25381.7290 0.0000 28761.3573 0.0000 28761.3573 28761.3573 0.0000 LINE MINIMIZER BRACKET: DX 3.29441e-07 2.96496e-06 DU -1.13637e-05 3.24391e-05 DUDX -1.22118 -0.640305 4.58706 LINE MINIMIZER REDUCING GRADIENT FROM 569.615 TO 0.569615 PRESSURE: 1537 0 0 0 0 0 0 0 0 0 GPRESSURE: 1537 0 0 0 0 0 0 0 0 0 ENERGY: 1537 124.7042 1301.5518 2925.6272 487.4604 -37.1341 -1411.5980 0.0000 25380.7268 0.0000 28771.3384 0.0000 28771.3384 28771.3384 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00429424 DU 0 9.98112 DUDX -569.615 -569.615 5232.59 PRESSURE: 1538 0 0 0 0 0 0 0 0 0 GPRESSURE: 1538 0 0 0 0 0 0 0 0 0 ENERGY: 1538 121.4936 1303.1592 2918.4763 486.2874 -37.1214 -1412.6846 0.0000 25381.6260 0.0000 28761.2366 0.0000 28761.2366 28761.2366 0.0000 LINE MINIMIZER BRACKET: DX 0.000429424 0.00386482 DU -0.120759 10.1019 DUDX -569.615 7.18114 5232.59 PRESSURE: 1539 0 0 0 0 0 0 0 0 0 GPRESSURE: 1539 0 0 0 0 0 0 0 0 0 ENERGY: 1539 121.4862 1303.1950 2918.4550 486.2804 -37.1213 -1412.6942 0.0000 25381.6363 0.0000 28761.2375 0.0000 28761.2375 28761.2375 0.0000 LINE MINIMIZER BRACKET: DX 4.29424e-05 0.00386482 DU -0.000957241 10.1019 DUDX -50.5223 7.18114 5232.59 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 121.4927 1303.1635 2918.4736 486.2866 -37.1214 -1412.6857 0.0000 25381.6272 0.0000 28761.2365 0.0000 28761.2365 28761.2365 0.0000 LINE MINIMIZER BRACKET: DX 3.77108e-05 5.23161e-06 DU -0.00102339 6.61513e-05 DUDX -50.5223 0.150965 7.18114 LINE MINIMIZER REDUCING GRADIENT FROM 593.234 TO 0.593234 PRESSURE: 1541 0 0 0 0 0 0 0 0 0 GPRESSURE: 1541 0 0 0 0 0 0 0 0 0 ENERGY: 1541 124.7973 1301.3530 2923.8354 489.1330 -37.1371 -1411.9300 0.0000 25380.6682 0.0000 28770.7199 0.0000 28770.7199 28770.7199 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00409864 DU 0 9.48335 DUDX -593.234 -593.234 5228.62 PRESSURE: 1542 0 0 0 0 0 0 0 0 0 GPRESSURE: 1542 0 0 0 0 0 0 0 0 0 ENERGY: 1542 121.5670 1302.7987 2918.4566 486.5197 -37.1230 -1412.6331 0.0000 25381.5264 0.0000 28761.1122 0.0000 28761.1122 28761.1122 0.0000 LINE MINIMIZER BRACKET: DX 0.000418204 0.00368043 DU -0.124281 9.60764 DUDX -593.234 -0.921265 5228.62 PRESSURE: 1543 0 0 0 0 0 0 0 0 0 GPRESSURE: 1543 0 0 0 0 0 0 0 0 0 ENERGY: 1543 121.6814 1302.5114 2918.5478 486.7356 -37.1245 -1412.5821 0.0000 25381.4383 0.0000 28761.2079 0.0000 28761.2079 28761.2079 0.0000 LINE MINIMIZER BRACKET: DX 0.000418204 0.000368043 DU -0.124281 0.095686 DUDX -593.234 -0.921265 520.504 PRESSURE: 1544 0 0 0 0 0 0 0 0 0 GPRESSURE: 1544 0 0 0 0 0 0 0 0 0 ENERGY: 1544 121.5763 1302.7685 2918.4613 486.5408 -37.1232 -1412.6282 0.0000 25381.5176 0.0000 28761.1132 0.0000 28761.1132 28761.1132 0.0000 LINE MINIMIZER BRACKET: DX 0.000418204 3.68043e-05 DU -0.124281 0.000983866 DUDX -593.234 -0.921265 51.2137 PRESSURE: 1545 0 0 0 0 0 0 0 0 0 GPRESSURE: 1545 0 0 0 0 0 0 0 0 0 ENERGY: 1545 121.5679 1302.7957 2918.4571 486.5218 -37.1231 -1412.6326 0.0000 25381.5255 0.0000 28761.1123 0.0000 28761.1123 28761.1123 0.0000 LINE MINIMIZER BRACKET: DX 0.000418204 3.68043e-06 DU -0.124281 5.90132e-05 DUDX -593.234 -0.921265 4.29217 PRESSURE: 1546 0 0 0 0 0 0 0 0 0 GPRESSURE: 1546 0 0 0 0 0 0 0 0 0 ENERGY: 1546 121.5670 1302.7984 2918.4567 486.5199 -37.1230 -1412.6330 0.0000 25381.5263 0.0000 28761.1123 0.0000 28761.1123 28761.1123 0.0000 LINE MINIMIZER BRACKET: DX 0.000418204 3.68043e-07 DU -0.124281 3.73697e-05 DUDX -593.234 -0.921265 -0.399925 PRESSURE: 1547 0 0 0 0 0 0 0 0 0 GPRESSURE: 1547 0 0 0 0 0 0 0 0 0 ENERGY: 1547 121.5670 1302.7987 2918.4566 486.5197 -37.1230 -1412.6331 0.0000 25381.5264 0.0000 28761.1122 0.0000 28761.1122 28761.1122 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 611.19 TO 0.61119 PRESSURE: 1548 0 0 0 0 0 0 0 0 0 GPRESSURE: 1548 0 0 0 0 0 0 0 0 0 ENERGY: 1548 124.3163 1303.2505 2922.0003 487.8414 -37.1431 -1411.8021 0.0000 25380.6092 0.0000 28769.0725 0.0000 28769.0725 28769.0725 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00396144 DU 0 7.96029 DUDX -611.19 -611.19 4631.74 PRESSURE: 1549 0 0 0 0 0 0 0 0 0 GPRESSURE: 1549 0 0 0 0 0 0 0 0 0 ENERGY: 1549 121.6086 1302.6612 2918.3563 486.6170 -37.1254 -1412.5626 0.0000 25381.4161 0.0000 28760.9711 0.0000 28760.9711 28760.9711 0.0000 LINE MINIMIZER BRACKET: DX 0.000461948 0.00349949 DU -0.141095 8.10138 DUDX -611.19 0.134064 4631.74 LINE MINIMIZER REDUCING GRADIENT FROM 601.492 TO 0.601492 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 124.2608 1301.9992 2923.6851 488.6573 -37.1374 -1412.0088 0.0000 25380.4346 0.0000 28769.8908 0.0000 28769.8908 28769.8908 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400618 DU 0 8.91971 DUDX -601.492 -601.492 5050.35 PRESSURE: 1551 0 0 0 0 0 0 0 0 0 GPRESSURE: 1551 0 0 0 0 0 0 0 0 0 ENERGY: 1551 121.6282 1302.4217 2918.3657 486.7728 -37.1268 -1412.5269 0.0000 25381.3085 0.0000 28760.8433 0.0000 28760.8433 28760.8433 0.0000 LINE MINIMIZER BRACKET: DX 0.000426043 0.00358013 DU -0.127872 9.04758 DUDX -601.492 1.11295 5050.35 PRESSURE: 1552 0 0 0 0 0 0 0 0 0 GPRESSURE: 1552 0 0 0 0 0 0 0 0 0 ENERGY: 1552 121.6234 1302.4439 2918.3588 486.7566 -37.1266 -1412.5307 0.0000 25381.3193 0.0000 28760.8445 0.0000 28760.8445 28760.8445 0.0000 LINE MINIMIZER BRACKET: DX 4.26043e-05 0.00358013 DU -0.00126774 9.04758 DUDX -59.1216 1.11295 5050.35 PRESSURE: 1553 0 0 0 0 0 0 0 0 0 GPRESSURE: 1553 0 0 0 0 0 0 0 0 0 ENERGY: 1553 121.6277 1302.4239 2918.3650 486.7712 -37.1268 -1412.5273 0.0000 25381.3097 0.0000 28760.8433 0.0000 28760.8433 28760.8433 0.0000 LINE MINIMIZER BRACKET: DX 4.26043e-06 0.00358013 DU -7.68301e-05 9.04758 DUDX -4.91028 1.11295 5050.35 PRESSURE: 1554 0 0 0 0 0 0 0 0 0 GPRESSURE: 1554 0 0 0 0 0 0 0 0 0 ENERGY: 1554 121.6281 1302.4219 2918.3656 486.7726 -37.1268 -1412.5270 0.0000 25381.3087 0.0000 28760.8433 0.0000 28760.8433 28760.8433 0.0000 LINE MINIMIZER BRACKET: DX 4.26043e-07 0.00358013 DU -3.47843e-05 9.04758 DUDX 0.510589 1.11295 5050.35 PRESSURE: 1555 0 0 0 0 0 0 0 0 0 GPRESSURE: 1555 0 0 0 0 0 0 0 0 0 ENERGY: 1555 121.6282 1302.4217 2918.3657 486.7728 -37.1268 -1412.5269 0.0000 25381.3085 0.0000 28760.8433 0.0000 28760.8433 28760.8433 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 594.057 TO 0.594057 PRESSURE: 1556 0 0 0 0 0 0 0 0 0 GPRESSURE: 1556 0 0 0 0 0 0 0 0 0 ENERGY: 1556 123.4982 1303.4163 2923.3942 486.3076 -37.1348 -1411.3022 0.0000 25380.2370 0.0000 28768.4162 0.0000 28768.4162 28768.4162 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00407013 DU 0 7.573 DUDX -594.057 -594.057 4314.43 PRESSURE: 1557 0 0 0 0 0 0 0 0 0 GPRESSURE: 1557 0 0 0 0 0 0 0 0 0 ENERGY: 1557 121.5904 1302.3656 2918.4417 486.6563 -37.1278 -1412.4043 0.0000 25381.1752 0.0000 28760.6971 0.0000 28760.6971 28760.6971 0.0000 LINE MINIMIZER BRACKET: DX 0.000492506 0.00357763 DU -0.146145 7.71914 DUDX -594.057 0.52049 4314.43 LINE MINIMIZER REDUCING GRADIENT FROM 752.322 TO 0.752322 PRESSURE: 1558 0 0 0 0 0 0 0 0 0 GPRESSURE: 1558 0 0 0 0 0 0 0 0 0 ENERGY: 1558 122.7021 1303.6685 2921.2137 488.9231 -37.1383 -1412.0689 0.0000 25380.0080 0.0000 28767.3082 0.0000 28767.3082 28767.3082 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00324474 DU 0 6.61109 DUDX -752.322 -752.322 4831.48 PRESSURE: 1559 0 0 0 0 0 0 0 0 0 GPRESSURE: 1559 0 0 0 0 0 0 0 0 0 ENERGY: 1559 121.4842 1302.3528 2918.2928 486.9056 -37.1293 -1412.3872 0.0000 25381.0136 0.0000 28760.5325 0.0000 28760.5325 28760.5325 0.0000 LINE MINIMIZER BRACKET: DX 0.000437502 0.00280724 DU -0.164629 6.77571 DUDX -752.322 -0.397356 4831.48 LINE MINIMIZER REDUCING GRADIENT FROM 763.174 TO 0.763174 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 122.3300 1303.4426 2920.8764 489.0360 -37.1475 -1411.5446 0.0000 25379.7761 0.0000 28766.7691 0.0000 28766.7691 28766.7691 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00323252 DU 0 6.23663 DUDX -763.174 -763.174 4630.56 PRESSURE: 1561 0 0 0 0 0 0 0 0 0 GPRESSURE: 1561 0 0 0 0 0 0 0 0 0 ENERGY: 1561 121.3449 1302.3181 2918.1394 487.1495 -37.1320 -1412.2964 0.0000 25380.8338 0.0000 28760.3573 0.0000 28760.3573 28760.3573 0.0000 LINE MINIMIZER BRACKET: DX 0.000458118 0.0027744 DU -0.175171 6.4118 DUDX -763.174 -1.43289 4630.56 PRESSURE: 1562 0 0 0 0 0 0 0 0 0 GPRESSURE: 1562 0 0 0 0 0 0 0 0 0 ENERGY: 1562 121.3018 1302.3275 2918.1300 487.3065 -37.1336 -1412.2369 0.0000 25380.7255 0.0000 28760.4209 0.0000 28760.4209 28760.4209 0.0000 LINE MINIMIZER BRACKET: DX 0.000458118 0.00027744 DU -0.175171 0.0636326 DUDX -763.174 -1.43289 460.135 PRESSURE: 1563 0 0 0 0 0 0 0 0 0 GPRESSURE: 1563 0 0 0 0 0 0 0 0 0 ENERGY: 1563 121.3392 1302.3181 2918.1357 487.1649 -37.1322 -1412.2906 0.0000 25380.8229 0.0000 28760.3579 0.0000 28760.3579 28760.3579 0.0000 LINE MINIMIZER BRACKET: DX 0.000458118 2.7744e-05 DU -0.175171 0.000623265 DUDX -763.174 -1.43289 44.7143 PRESSURE: 1564 0 0 0 0 0 0 0 0 0 GPRESSURE: 1564 0 0 0 0 0 0 0 0 0 ENERGY: 1564 121.3443 1302.3181 2918.1390 487.1510 -37.1320 -1412.2959 0.0000 25380.8327 0.0000 28760.3573 0.0000 28760.3573 28760.3573 0.0000 LINE MINIMIZER BRACKET: DX 0.000458118 2.7744e-06 DU -0.175171 2.6313e-06 DUDX -763.174 -1.43289 3.18172 PRESSURE: 1565 0 0 0 0 0 0 0 0 0 GPRESSURE: 1565 0 0 0 0 0 0 0 0 0 ENERGY: 1565 121.3447 1302.3181 2918.1393 487.1500 -37.1320 -1412.2963 0.0000 25380.8334 0.0000 28760.3573 0.0000 28760.3573 28760.3573 0.0000 LINE MINIMIZER BRACKET: DX 0.000458118 8.34713e-07 DU -0.175171 9.25482e-06 DUDX -763.174 -1.43289 -0.0445006 PRESSURE: 1566 0 0 0 0 0 0 0 0 0 GPRESSURE: 1566 0 0 0 0 0 0 0 0 0 ENERGY: 1566 121.3449 1302.3181 2918.1394 487.1495 -37.1320 -1412.2964 0.0000 25380.8338 0.0000 28760.3573 0.0000 28760.3573 28760.3573 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 746.09 TO 0.74609 PRESSURE: 1567 0 0 0 0 0 0 0 0 0 GPRESSURE: 1567 0 0 0 0 0 0 0 0 0 ENERGY: 1567 122.6755 1302.7602 2922.2118 488.7822 -37.1322 -1412.1100 0.0000 25379.4539 0.0000 28766.6414 0.0000 28766.6414 28766.6414 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00334362 DU 0 6.28411 DUDX -746.09 -746.09 4512.13 PRESSURE: 1568 0 0 0 0 0 0 0 0 0 GPRESSURE: 1568 0 0 0 0 0 0 0 0 0 ENERGY: 1568 121.2500 1302.1869 2918.2121 487.3270 -37.1321 -1412.2972 0.0000 25380.6331 0.0000 28760.1798 0.0000 28760.1798 28760.1798 0.0000 LINE MINIMIZER BRACKET: DX 0.000475074 0.00286854 DU -0.177474 6.46158 DUDX -746.09 -1.1284 4512.13 PRESSURE: 1569 0 0 0 0 0 0 0 0 0 GPRESSURE: 1569 0 0 0 0 0 0 0 0 0 ENERGY: 1569 121.2379 1302.1388 2918.3372 487.4429 -37.1322 -1412.2933 0.0000 25380.5127 0.0000 28760.2440 0.0000 28760.2440 28760.2440 0.0000 LINE MINIMIZER BRACKET: DX 0.000475074 0.000286854 DU -0.177474 0.0642068 DUDX -746.09 -1.1284 448.864 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 121.2472 1302.1811 2918.2219 487.3383 -37.1321 -1412.2969 0.0000 25380.6211 0.0000 28760.1805 0.0000 28760.1805 28760.1805 0.0000 LINE MINIMIZER BRACKET: DX 0.000475074 2.86854e-05 DU -0.177474 0.000631256 DUDX -746.09 -1.1284 43.8636 PRESSURE: 1571 0 0 0 0 0 0 0 0 0 GPRESSURE: 1571 0 0 0 0 0 0 0 0 0 ENERGY: 1571 121.2497 1302.1863 2918.2131 487.3282 -37.1321 -1412.2971 0.0000 25380.6319 0.0000 28760.1798 0.0000 28760.1798 28760.1798 0.0000 LINE MINIMIZER BRACKET: DX 0.000475074 2.86854e-06 DU -0.177474 1.33443e-05 DUDX -746.09 -1.1284 3.37068 PRESSURE: 1572 0 0 0 0 0 0 0 0 0 GPRESSURE: 1572 0 0 0 0 0 0 0 0 0 ENERGY: 1572 121.2499 1302.1869 2918.2122 487.3271 -37.1321 -1412.2972 0.0000 25380.6330 0.0000 28760.1798 0.0000 28760.1798 28760.1798 0.0000 LINE MINIMIZER BRACKET: DX 2.86854e-07 2.58169e-06 DU -1.85606e-07 1.35299e-05 DUDX -1.1284 -0.678539 3.37068 LINE MINIMIZER REDUCING GRADIENT FROM 811.887 TO 0.811887 PRESSURE: 1573 0 0 0 0 0 0 0 0 0 GPRESSURE: 1573 0 0 0 0 0 0 0 0 0 ENERGY: 1573 122.9613 1304.0540 2922.8100 487.5042 -37.1261 -1411.8784 0.0000 25379.2660 0.0000 28767.5910 0.0000 28767.5910 28767.5910 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00310457 DU 0 7.41115 DUDX -811.887 -811.887 5587.89 PRESSURE: 1574 0 0 0 0 0 0 0 0 0 GPRESSURE: 1574 0 0 0 0 0 0 0 0 0 ENERGY: 1574 121.2194 1302.2416 2918.2141 487.2895 -37.1315 -1412.2684 0.0000 25380.4552 0.0000 28760.0199 0.0000 28760.0199 28760.0199 0.0000 LINE MINIMIZER BRACKET: DX 0.000393952 0.00271061 DU -0.159939 7.57108 DUDX -811.887 0.109731 5587.89 LINE MINIMIZER REDUCING GRADIENT FROM 751.113 TO 0.751113 PRESSURE: 1575 0 0 0 0 0 0 0 0 0 GPRESSURE: 1575 0 0 0 0 0 0 0 0 0 ENERGY: 1575 122.9233 1304.6854 2923.0920 487.9416 -37.1201 -1412.7579 0.0000 25379.1676 0.0000 28767.9319 0.0000 28767.9319 28767.9319 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00341203 DU 0 7.91204 DUDX -751.113 -751.113 5386.75 PRESSURE: 1576 0 0 0 0 0 0 0 0 0 GPRESSURE: 1576 0 0 0 0 0 0 0 0 0 ENERGY: 1576 121.1545 1302.3566 2918.2343 487.3073 -37.1302 -1412.3527 0.0000 25380.2935 0.0000 28759.8634 0.0000 28759.8634 28759.8634 0.0000 LINE MINIMIZER BRACKET: DX 0.0004174 0.00299463 DU -0.156505 8.06854 DUDX -751.113 0.798862 5386.75 PRESSURE: 1577 0 0 0 0 0 0 0 0 0 GPRESSURE: 1577 0 0 0 0 0 0 0 0 0 ENERGY: 1577 121.1576 1302.3428 2918.2251 487.3048 -37.1303 -1412.3446 0.0000 25380.3096 0.0000 28759.8649 0.0000 28759.8649 28759.8649 0.0000 LINE MINIMIZER BRACKET: DX 4.174e-05 0.00299463 DU -0.00154863 8.06854 DUDX -74.3675 0.798862 5386.75 PRESSURE: 1578 0 0 0 0 0 0 0 0 0 GPRESSURE: 1578 0 0 0 0 0 0 0 0 0 ENERGY: 1578 121.1548 1302.3552 2918.2333 487.3071 -37.1302 -1412.3519 0.0000 25380.2951 0.0000 28759.8633 0.0000 28759.8633 28759.8633 0.0000 LINE MINIMIZER BRACKET: DX 3.7566e-05 4.174e-06 DU -0.00159457 4.59465e-05 DUDX -74.3675 -6.7175 0.798862 PRESSURE: 1579 0 0 0 0 0 0 0 0 0 GPRESSURE: 1579 0 0 0 0 0 0 0 0 0 ENERGY: 1579 121.1548 1302.3555 2918.2335 487.3071 -37.1302 -1412.3521 0.0000 25380.2948 0.0000 28759.8634 0.0000 28759.8634 28759.8634 0.0000 LINE MINIMIZER BRACKET: DX 3.7566e-05 7.90927e-07 DU -0.00159457 1.61089e-05 DUDX -74.3675 -6.7175 -5.29327 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 121.1548 1302.3552 2918.2333 487.3071 -37.1302 -1412.3519 0.0000 25380.2951 0.0000 28759.8633 0.0000 28759.8633 28759.8633 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 733.227 TO 0.733227 PRESSURE: 1581 0 0 0 0 0 0 0 0 0 GPRESSURE: 1581 0 0 0 0 0 0 0 0 0 ENERGY: 1581 123.4985 1305.2821 2922.3150 488.4666 -37.1181 -1412.6664 0.0000 25379.1301 0.0000 28768.9079 0.0000 28768.9079 28768.9079 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00361432 DU 0 9.04451 DUDX -733.227 -733.227 5740.01 PRESSURE: 1582 0 0 0 0 0 0 0 0 0 GPRESSURE: 1582 0 0 0 0 0 0 0 0 0 ENERGY: 1582 121.1058 1302.5030 2918.1113 487.3732 -37.1290 -1412.4099 0.0000 25380.1590 0.0000 28759.7133 0.0000 28759.7133 28759.7133 0.0000 LINE MINIMIZER BRACKET: DX 0.000409521 0.0032048 DU -0.150063 9.19457 DUDX -733.227 -0.111901 5740.01 LINE MINIMIZER REDUCING GRADIENT FROM 687.25 TO 0.68725 PRESSURE: 1583 0 0 0 0 0 0 0 0 0 GPRESSURE: 1583 0 0 0 0 0 0 0 0 0 ENERGY: 1583 123.6162 1305.2657 2924.3537 486.8999 -37.1178 -1413.0087 0.0000 25379.1456 0.0000 28769.1547 0.0000 28769.1547 28769.1547 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00392547 DU 0 9.4414 DUDX -687.25 -687.25 5509.2 PRESSURE: 1584 0 0 0 0 0 0 0 0 0 GPRESSURE: 1584 0 0 0 0 0 0 0 0 0 ENERGY: 1584 121.1247 1302.6397 2918.1308 487.2509 -37.1278 -1412.4974 0.0000 25380.0420 0.0000 28759.5629 0.0000 28759.5629 28759.5629 0.0000 LINE MINIMIZER BRACKET: DX 0.000436193 0.00348928 DU -0.15038 9.59178 DUDX -687.25 -1.84671 5509.2 PRESSURE: 1585 0 0 0 0 0 0 0 0 0 GPRESSURE: 1585 0 0 0 0 0 0 0 0 0 ENERGY: 1585 121.1863 1302.7796 2918.2677 487.1657 -37.1269 -1412.5637 0.0000 25379.9493 0.0000 28759.6580 0.0000 28759.6580 28759.6580 0.0000 LINE MINIMIZER BRACKET: DX 0.000436193 0.000348928 DU -0.15038 0.095105 DUDX -687.25 -1.84671 546.882 PRESSURE: 1586 0 0 0 0 0 0 0 0 0 GPRESSURE: 1586 0 0 0 0 0 0 0 0 0 ENERGY: 1586 121.1290 1302.6524 2918.1397 487.2419 -37.1278 -1412.5042 0.0000 25380.0327 0.0000 28759.5638 0.0000 28759.5638 28759.5638 0.0000 LINE MINIMIZER BRACKET: DX 0.000436193 3.48928e-05 DU -0.15038 0.000912715 DUDX -687.25 -1.84671 53.0076 PRESSURE: 1587 0 0 0 0 0 0 0 0 0 GPRESSURE: 1587 0 0 0 0 0 0 0 0 0 ENERGY: 1587 121.1251 1302.6409 2918.1317 487.2500 -37.1278 -1412.4981 0.0000 25380.0411 0.0000 28759.5629 0.0000 28759.5629 28759.5629 0.0000 LINE MINIMIZER BRACKET: DX 0.000436193 3.48928e-06 DU -0.15038 3.76244e-05 DUDX -687.25 -1.84671 3.63848 PRESSURE: 1588 0 0 0 0 0 0 0 0 0 GPRESSURE: 1588 0 0 0 0 0 0 0 0 0 ENERGY: 1588 121.1248 1302.6398 2918.1309 487.2509 -37.1278 -1412.4975 0.0000 25380.0419 0.0000 28759.5629 0.0000 28759.5629 28759.5629 0.0000 LINE MINIMIZER BRACKET: DX 0.000436193 3.48928e-07 DU -0.15038 8.8647e-06 DUDX -687.25 -1.84671 -1.29823 PRESSURE: 1589 0 0 0 0 0 0 0 0 0 GPRESSURE: 1589 0 0 0 0 0 0 0 0 0 ENERGY: 1589 121.1247 1302.6397 2918.1308 487.2509 -37.1278 -1412.4974 0.0000 25380.0420 0.0000 28759.5629 0.0000 28759.5629 28759.5629 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 879.482 TO 0.879482 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 124.2435 1304.2304 2920.6746 487.3472 -37.1262 -1413.1014 0.0000 25379.1393 0.0000 28765.4073 0.0000 28765.4073 28765.4073 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00313969 DU 0 5.84442 DUDX -879.482 -879.482 4616.2 PRESSURE: 1591 0 0 0 0 0 0 0 0 0 GPRESSURE: 1591 0 0 0 0 0 0 0 0 0 ENERGY: 1591 121.2981 1302.6747 2918.0158 487.2098 -37.1278 -1412.6212 0.0000 25379.8911 0.0000 28759.3405 0.0000 28759.3405 28759.3405 0.0000 LINE MINIMIZER BRACKET: DX 0.000503712 0.00263597 DU -0.222354 6.06677 DUDX -879.482 -2.93318 4616.2 PRESSURE: 1592 0 0 0 0 0 0 0 0 0 GPRESSURE: 1592 0 0 0 0 0 0 0 0 0 ENERGY: 1592 121.4380 1302.7265 2918.0354 487.1969 -37.1277 -1412.6819 0.0000 25379.8132 0.0000 28759.4004 0.0000 28759.4004 28759.4004 0.0000 LINE MINIMIZER BRACKET: DX 0.000503712 0.000263597 DU -0.222354 0.0598452 DUDX -879.482 -2.93318 456.407 PRESSURE: 1593 0 0 0 0 0 0 0 0 0 GPRESSURE: 1593 0 0 0 0 0 0 0 0 0 ENERGY: 1593 121.3106 1302.6789 2918.0153 487.2083 -37.1278 -1412.6274 0.0000 25379.8833 0.0000 28759.3411 0.0000 28759.3411 28759.3411 0.0000 LINE MINIMIZER BRACKET: DX 0.000503712 2.63597e-05 DU -0.222354 0.000573896 DUDX -879.482 -2.93318 42.9802 PRESSURE: 1594 0 0 0 0 0 0 0 0 0 GPRESSURE: 1594 0 0 0 0 0 0 0 0 0 ENERGY: 1594 121.2994 1302.6751 2918.0157 487.2096 -37.1278 -1412.6219 0.0000 25379.8904 0.0000 28759.3406 0.0000 28759.3406 28759.3406 0.0000 LINE MINIMIZER BRACKET: DX 0.000503712 2.63597e-06 DU -0.222354 4.99283e-05 DUDX -879.482 -2.93318 1.65794 PRESSURE: 1595 0 0 0 0 0 0 0 0 0 GPRESSURE: 1595 0 0 0 0 0 0 0 0 0 ENERGY: 1595 121.2982 1302.6748 2918.0158 487.2098 -37.1278 -1412.6213 0.0000 25379.8910 0.0000 28759.3406 0.0000 28759.3406 28759.3406 0.0000 LINE MINIMIZER BRACKET: DX 0.000503712 2.63597e-07 DU -0.222354 1.56448e-05 DUDX -879.482 -2.93318 -2.47414 PRESSURE: 1596 0 0 0 0 0 0 0 0 0 GPRESSURE: 1596 0 0 0 0 0 0 0 0 0 ENERGY: 1596 121.2981 1302.6747 2918.0158 487.2098 -37.1278 -1412.6212 0.0000 25379.8911 0.0000 28759.3405 0.0000 28759.3405 28759.3405 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 981.208 TO 0.981208 PRESSURE: 1597 0 0 0 0 0 0 0 0 0 GPRESSURE: 1597 0 0 0 0 0 0 0 0 0 ENERGY: 1597 124.0315 1304.8175 2922.3438 486.2371 -37.1409 -1412.7324 0.0000 25379.0895 0.0000 28766.6460 0.0000 28766.6460 28766.6460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00287814 DU 0 7.30549 DUDX -981.208 -981.208 6068.63 PRESSURE: 1598 0 0 0 0 0 0 0 0 0 GPRESSURE: 1598 0 0 0 0 0 0 0 0 0 ENERGY: 1598 121.4379 1302.7894 2917.9252 487.0078 -37.1298 -1412.6610 0.0000 25379.7738 0.0000 28759.1434 0.0000 28759.1434 28759.1434 0.0000 LINE MINIMIZER BRACKET: DX 0.000401205 0.00247694 DU -0.197153 7.50264 DUDX -981.208 -1.86418 6068.63 PRESSURE: 1599 0 0 0 0 0 0 0 0 0 GPRESSURE: 1599 0 0 0 0 0 0 0 0 0 ENERGY: 1599 121.5630 1302.8899 2917.9814 486.8938 -37.1310 -1412.6816 0.0000 25379.7022 0.0000 28759.2178 0.0000 28759.2178 28759.2178 0.0000 LINE MINIMIZER BRACKET: DX 0.000401205 0.000247694 DU -0.197153 0.0744318 DUDX -981.208 -1.86418 603.107 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 121.4491 1302.7984 2917.9270 486.9960 -37.1299 -1412.6632 0.0000 25379.7666 0.0000 28759.1440 0.0000 28759.1440 28759.1440 0.0000 LINE MINIMIZER BRACKET: DX 0.000401205 2.47694e-05 DU -0.197153 0.000651238 DUDX -981.208 -1.86418 58.6196 PRESSURE: 1601 0 0 0 0 0 0 0 0 0 GPRESSURE: 1601 0 0 0 0 0 0 0 0 0 ENERGY: 1601 121.4390 1302.7903 2917.9254 487.0066 -37.1298 -1412.6612 0.0000 25379.7731 0.0000 28759.1434 0.0000 28759.1434 28759.1434 0.0000 LINE MINIMIZER BRACKET: DX 0.000401205 2.47694e-06 DU -0.197153 2.09886e-05 DUDX -981.208 -1.86418 4.18409 PRESSURE: 1602 0 0 0 0 0 0 0 0 0 GPRESSURE: 1602 0 0 0 0 0 0 0 0 0 ENERGY: 1602 121.4381 1302.7895 2917.9252 487.0076 -37.1298 -1412.6610 0.0000 25379.7737 0.0000 28759.1434 0.0000 28759.1434 28759.1434 0.0000 LINE MINIMIZER BRACKET: DX 2.47694e-07 2.22925e-06 DU -1.47966e-05 3.57851e-05 DUDX -1.86418 -1.25936 4.18409 PRESSURE: 1603 0 0 0 0 0 0 0 0 0 GPRESSURE: 1603 0 0 0 0 0 0 0 0 0 ENERGY: 1603 121.4382 1302.7896 2917.9252 487.0075 -37.1298 -1412.6610 0.0000 25379.7737 0.0000 28759.1434 0.0000 28759.1434 28759.1434 0.0000 LINE MINIMIZER BRACKET: DX 2.22925e-07 2.00632e-06 DU -5.13089e-06 4.0916e-05 DUDX -1.25936 -0.715007 4.18409 LINE MINIMIZER REDUCING GRADIENT FROM 1134.41 TO 1.13441 PRESSURE: 1604 0 0 0 0 0 0 0 0 0 GPRESSURE: 1604 0 0 0 0 0 0 0 0 0 ENERGY: 1604 124.0617 1304.2189 2920.8214 487.4484 -37.1316 -1413.4367 0.0000 25378.9775 0.0000 28764.9596 0.0000 28764.9596 28764.9596 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00253425 DU 0 5.8162 DUDX -1134.41 -1134.41 5716.26 PRESSURE: 1605 0 0 0 0 0 0 0 0 0 GPRESSURE: 1605 0 0 0 0 0 0 0 0 0 ENERGY: 1605 121.5530 1302.8157 2917.8269 487.0194 -37.1303 -1412.8138 0.0000 25379.6354 0.0000 28758.9063 0.0000 28758.9063 28758.9063 0.0000 LINE MINIMIZER BRACKET: DX 0.000419145 0.0021151 DU -0.237051 6.05325 DUDX -1134.41 2.73886 5716.26 PRESSURE: 1606 0 0 0 0 0 0 0 0 0 GPRESSURE: 1606 0 0 0 0 0 0 0 0 0 ENERGY: 1606 121.5358 1302.8093 2917.8265 487.0172 -37.1302 -1412.7989 0.0000 25379.6491 0.0000 28758.9086 0.0000 28758.9086 28758.9086 0.0000 LINE MINIMIZER BRACKET: DX 4.19145e-05 0.0021151 DU -0.00231409 6.05325 DUDX -110.871 2.73886 5716.26 PRESSURE: 1607 0 0 0 0 0 0 0 0 0 GPRESSURE: 1607 0 0 0 0 0 0 0 0 0 ENERGY: 1607 121.5512 1302.8150 2917.8268 487.0192 -37.1303 -1412.8123 0.0000 25379.6368 0.0000 28758.9064 0.0000 28758.9064 28758.9064 0.0000 LINE MINIMIZER BRACKET: DX 4.19145e-06 0.0021151 DU -6.44933e-05 6.05325 DUDX -8.62119 2.73886 5716.26 PRESSURE: 1608 0 0 0 0 0 0 0 0 0 GPRESSURE: 1608 0 0 0 0 0 0 0 0 0 ENERGY: 1608 121.5528 1302.8156 2917.8269 487.0194 -37.1303 -1412.8136 0.0000 25379.6354 0.0000 28758.9062 0.0000 28758.9062 28758.9062 0.0000 LINE MINIMIZER BRACKET: DX 3.7723e-06 4.19145e-07 DU -0.000144265 7.97717e-05 DUDX -8.62119 1.60283 2.73886 PRESSURE: 1609 0 0 0 0 0 0 0 0 0 GPRESSURE: 1609 0 0 0 0 0 0 0 0 0 ENERGY: 1609 121.5526 1302.8155 2917.8269 487.0194 -37.1303 -1412.8135 0.0000 25379.6356 0.0000 28758.9063 0.0000 28758.9063 28758.9063 0.0000 LINE MINIMIZER BRACKET: DX 3.7723e-07 4.19145e-07 DU -6.4485e-05 7.97717e-05 DUDX 0.580454 1.60283 2.73886 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 121.5528 1302.8156 2917.8269 487.0194 -37.1303 -1412.8136 0.0000 25379.6354 0.0000 28758.9062 0.0000 28758.9062 28758.9062 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1076.35 TO 1.07635 PRESSURE: 1611 0 0 0 0 0 0 0 0 0 GPRESSURE: 1611 0 0 0 0 0 0 0 0 0 ENERGY: 1611 123.6998 1305.1498 2921.0198 486.6456 -37.1338 -1413.4883 0.0000 25378.9129 0.0000 28764.8057 0.0000 28764.8057 28764.8057 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00273021 DU 0 5.89945 DUDX -1076.35 -1076.35 5391.83 PRESSURE: 1612 0 0 0 0 0 0 0 0 0 GPRESSURE: 1612 0 0 0 0 0 0 0 0 0 ENERGY: 1612 121.6138 1303.0128 2917.7210 486.8868 -37.1311 -1412.9491 0.0000 25379.5085 0.0000 28758.6627 0.0000 28758.6627 28758.6627 0.0000 LINE MINIMIZER BRACKET: DX 0.000453898 0.00227632 DU -0.243494 6.14294 DUDX -1076.35 2.45465 5391.83 PRESSURE: 1613 0 0 0 0 0 0 0 0 0 GPRESSURE: 1613 0 0 0 0 0 0 0 0 0 ENERGY: 1613 121.6024 1302.9896 2917.7202 486.8988 -37.1310 -1412.9359 0.0000 25379.5211 0.0000 28758.6651 0.0000 28758.6651 28758.6651 0.0000 LINE MINIMIZER BRACKET: DX 4.53898e-05 0.00227632 DU -0.00233632 6.14294 DUDX -105.321 2.45465 5391.83 PRESSURE: 1614 0 0 0 0 0 0 0 0 0 GPRESSURE: 1614 0 0 0 0 0 0 0 0 0 ENERGY: 1614 121.6126 1303.0104 2917.7208 486.8880 -37.1311 -1412.9478 0.0000 25379.5097 0.0000 28758.6628 0.0000 28758.6628 28758.6628 0.0000 LINE MINIMIZER BRACKET: DX 4.53898e-06 0.00227632 DU -3.57294e-06 6.14294 DUDX -8.32203 2.45465 5391.83 LINE MINIMIZER REDUCING GRADIENT FROM 1204.62 TO 1.20462 PRESSURE: 1615 0 0 0 0 0 0 0 0 0 GPRESSURE: 1615 0 0 0 0 0 0 0 0 0 ENERGY: 1615 123.5668 1305.5525 2921.2859 487.0072 -37.1356 -1414.3606 0.0000 25378.8419 0.0000 28764.7581 0.0000 28764.7581 28764.7581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00243691 DU 0 6.09535 DUDX -1204.62 -1204.62 6213.02 PRESSURE: 1616 0 0 0 0 0 0 0 0 0 GPRESSURE: 1616 0 0 0 0 0 0 0 0 0 ENERGY: 1616 121.6327 1303.2434 2917.6467 486.8386 -37.1320 -1413.1998 0.0000 25379.3946 0.0000 28758.4241 0.0000 28758.4241 28758.4241 0.0000 LINE MINIMIZER BRACKET: DX 0.000396068 0.00204084 DU -0.238646 6.33399 DUDX -1204.62 -0.417495 6213.02 LINE MINIMIZER REDUCING GRADIENT FROM 1179.52 TO 1.17952 PRESSURE: 1617 0 0 0 0 0 0 0 0 0 GPRESSURE: 1617 0 0 0 0 0 0 0 0 0 ENERGY: 1617 123.4534 1305.4651 2919.9929 486.0530 -37.1607 -1414.0220 0.0000 25378.7989 0.0000 28762.5807 0.0000 28762.5807 28762.5807 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00242961 DU 0 4.15655 DUDX -1179.52 -1179.52 4624.19 PRESSURE: 1618 0 0 0 0 0 0 0 0 0 GPRESSURE: 1618 0 0 0 0 0 0 0 0 0 ENERGY: 1618 121.6935 1303.4910 2917.5924 486.6186 -37.1381 -1413.3928 0.0000 25379.2656 0.0000 28758.1301 0.0000 28758.1301 28758.1301 0.0000 LINE MINIMIZER BRACKET: DX 0.000495755 0.00193385 DU -0.293957 4.45051 DUDX -1179.52 -5.62462 4624.19 PRESSURE: 1619 0 0 0 0 0 0 0 0 0 GPRESSURE: 1619 0 0 0 0 0 0 0 0 0 ENERGY: 1619 121.7596 1303.6161 2917.6453 486.5411 -37.1405 -1413.4646 0.0000 25379.2164 0.0000 28758.1735 0.0000 28758.1735 28758.1735 0.0000 LINE MINIMIZER BRACKET: DX 0.000495755 0.000193385 DU -0.293957 0.0433317 DUDX -1179.52 -5.62462 453.411 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 121.6991 1303.5028 2917.5958 486.6106 -37.1384 -1413.4001 0.0000 25379.2607 0.0000 28758.1305 0.0000 28758.1305 28758.1305 0.0000 LINE MINIMIZER BRACKET: DX 0.000495755 1.93385e-05 DU -0.293957 0.000357809 DUDX -1179.52 -5.62462 40.2484 PRESSURE: 1621 0 0 0 0 0 0 0 0 0 GPRESSURE: 1621 0 0 0 0 0 0 0 0 0 ENERGY: 1621 121.6942 1303.4923 2917.5927 486.6177 -37.1381 -1413.3936 0.0000 25379.2651 0.0000 28758.1302 0.0000 28758.1302 28758.1302 0.0000 LINE MINIMIZER BRACKET: DX 0.000495755 2.25415e-06 DU -0.293957 2.40376e-05 DUDX -1179.52 -5.62462 -0.27792 PRESSURE: 1622 0 0 0 0 0 0 0 0 0 GPRESSURE: 1622 0 0 0 0 0 0 0 0 0 ENERGY: 1622 121.6935 1303.4910 2917.5924 486.6186 -37.1381 -1413.3928 0.0000 25379.2656 0.0000 28758.1301 0.0000 28758.1301 28758.1301 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1241.64 TO 1.24164 PRESSURE: 1623 0 0 0 0 0 0 0 0 0 GPRESSURE: 1623 0 0 0 0 0 0 0 0 0 ENERGY: 1623 123.3581 1304.8235 2919.8957 487.8285 -37.1529 -1415.0358 0.0000 25378.6371 0.0000 28762.3542 0.0000 28762.3542 28762.3542 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228106 DU 0 4.22409 DUDX -1241.64 -1241.64 4967.69 PRESSURE: 1624 0 0 0 0 0 0 0 0 0 GPRESSURE: 1624 0 0 0 0 0 0 0 0 0 ENERGY: 1624 121.7394 1303.5727 2917.4834 486.8032 -37.1413 -1413.7452 0.0000 25379.1326 0.0000 28757.8446 0.0000 28757.8446 28757.8446 0.0000 LINE MINIMIZER BRACKET: DX 0.000457782 0.00182328 DU -0.285543 4.50964 DUDX -1241.64 -5.42379 4967.69 PRESSURE: 1625 0 0 0 0 0 0 0 0 0 GPRESSURE: 1625 0 0 0 0 0 0 0 0 0 ENERGY: 1625 121.7972 1303.6311 2917.5199 486.8848 -37.1426 -1413.8824 0.0000 25379.0806 0.0000 28757.8886 0.0000 28757.8886 28757.8886 0.0000 LINE MINIMIZER BRACKET: DX 0.000457782 0.000182328 DU -0.285543 0.04396 DUDX -1241.64 -5.42379 488.039 PRESSURE: 1626 0 0 0 0 0 0 0 0 0 GPRESSURE: 1626 0 0 0 0 0 0 0 0 0 ENERGY: 1626 121.7441 1303.5778 2917.4850 486.8111 -37.1414 -1413.7590 0.0000 25379.1274 0.0000 28757.8449 0.0000 28757.8449 28757.8449 0.0000 LINE MINIMIZER BRACKET: DX 0.000457782 1.82328e-05 DU -0.285543 0.000325798 DUDX -1241.64 -5.42379 43.8921 PRESSURE: 1627 0 0 0 0 0 0 0 0 0 GPRESSURE: 1627 0 0 0 0 0 0 0 0 0 ENERGY: 1627 121.7399 1303.5733 2917.4835 486.8041 -37.1413 -1413.7468 0.0000 25379.1320 0.0000 28757.8446 0.0000 28757.8446 28757.8446 0.0000 LINE MINIMIZER BRACKET: DX 2.12279e-06 1.611e-05 DU -3.69516e-05 0.00036275 DUDX -5.42379 0.317486 43.8921 LINE MINIMIZER REDUCING GRADIENT FROM 1408.5 TO 1.4085 PRESSURE: 1628 0 0 0 0 0 0 0 0 0 GPRESSURE: 1628 0 0 0 0 0 0 0 0 0 ENERGY: 1628 123.4818 1306.0691 2919.2465 486.6102 -37.1468 -1414.7373 0.0000 25378.4981 0.0000 28762.0217 0.0000 28762.0217 28762.0217 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00197276 DU 0 4.17708 DUDX -1408.5 -1408.5 5652.9 PRESSURE: 1629 0 0 0 0 0 0 0 0 0 GPRESSURE: 1629 0 0 0 0 0 0 0 0 0 ENERGY: 1629 121.8029 1303.8923 2917.2750 486.7073 -37.1427 -1413.9669 0.0000 25378.9989 0.0000 28757.5668 0.0000 28757.5668 28757.5668 0.0000 LINE MINIMIZER BRACKET: DX 0.000394033 0.00157873 DU -0.277808 4.45489 DUDX -1408.5 -1.79743 5652.9 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 121.8679 1304.0452 2917.2700 486.6766 -37.1432 -1414.0520 0.0000 25378.9464 0.0000 28757.6109 0.0000 28757.6109 28757.6109 0.0000 LINE MINIMIZER BRACKET: DX 0.000394033 0.000157873 DU -0.277808 0.0441864 DUDX -1408.5 -1.79743 562.024 PRESSURE: 1631 0 0 0 0 0 0 0 0 0 GPRESSURE: 1631 0 0 0 0 0 0 0 0 0 ENERGY: 1631 121.8084 1303.9070 2917.2725 486.7040 -37.1427 -1413.9755 0.0000 25378.9935 0.0000 28757.5671 0.0000 28757.5671 28757.5671 0.0000 LINE MINIMIZER BRACKET: DX 0.000394033 1.57873e-05 DU -0.277808 0.000369724 DUDX -1408.5 -1.79743 54.577 PRESSURE: 1632 0 0 0 0 0 0 0 0 0 GPRESSURE: 1632 0 0 0 0 0 0 0 0 0 ENERGY: 1632 121.8035 1303.8938 2917.2747 486.7069 -37.1427 -1413.9678 0.0000 25378.9983 0.0000 28757.5667 0.0000 28757.5667 28757.5667 0.0000 LINE MINIMIZER BRACKET: DX 1.57873e-06 1.42085e-05 DU -5.82496e-05 0.000427973 DUDX -1.79743 3.83985 54.577 PRESSURE: 1633 0 0 0 0 0 0 0 0 0 GPRESSURE: 1633 0 0 0 0 0 0 0 0 0 ENERGY: 1633 121.8034 1303.8936 2917.2748 486.7070 -37.1427 -1413.9677 0.0000 25378.9983 0.0000 28757.5667 0.0000 28757.5667 28757.5667 0.0000 LINE MINIMIZER BRACKET: DX 1.57873e-07 1.42085e-05 DU -2.63719e-05 0.000427973 DUDX 3.27614 3.83985 54.577 PRESSURE: 1634 0 0 0 0 0 0 0 0 0 GPRESSURE: 1634 0 0 0 0 0 0 0 0 0 ENERGY: 1634 121.8035 1303.8938 2917.2747 486.7069 -37.1427 -1413.9678 0.0000 25378.9983 0.0000 28757.5667 0.0000 28757.5667 28757.5667 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1199 TO 1.199 PRESSURE: 1635 0 0 0 0 0 0 0 0 0 GPRESSURE: 1635 0 0 0 0 0 0 0 0 0 ENERGY: 1635 122.9334 1305.8706 2920.8889 486.1293 -37.1510 -1415.4946 0.0000 25378.3266 0.0000 28761.5032 0.0000 28761.5032 28761.5032 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00227471 DU 0 3.93652 DUDX -1199 -1199 4651.74 PRESSURE: 1636 0 0 0 0 0 0 0 0 0 GPRESSURE: 1636 0 0 0 0 0 0 0 0 0 ENERGY: 1636 121.7743 1304.1067 2917.4724 486.5290 -37.1446 -1414.3038 0.0000 25378.8545 0.0000 28757.2885 0.0000 28757.2885 28757.2885 0.0000 LINE MINIMIZER BRACKET: DX 0.000465493 0.00180922 DU -0.278229 4.21475 DUDX -1199 3.00585 4651.74 PRESSURE: 1637 0 0 0 0 0 0 0 0 0 GPRESSURE: 1637 0 0 0 0 0 0 0 0 0 ENERGY: 1637 121.7712 1304.0809 2917.4401 486.5454 -37.1444 -1414.2708 0.0000 25378.8688 0.0000 28757.2912 0.0000 28757.2912 28757.2912 0.0000 LINE MINIMIZER BRACKET: DX 4.65493e-05 0.00180922 DU -0.00270418 4.21475 DUDX -117.045 3.00585 4651.74 PRESSURE: 1638 0 0 0 0 0 0 0 0 0 GPRESSURE: 1638 0 0 0 0 0 0 0 0 0 ENERGY: 1638 121.7740 1304.1040 2917.4691 486.5306 -37.1446 -1414.3005 0.0000 25378.8559 0.0000 28757.2885 0.0000 28757.2885 28757.2885 0.0000 LINE MINIMIZER BRACKET: DX 4.65493e-06 0.00180922 DU -6.13315e-05 4.21475 DUDX -8.99788 3.00585 4651.74 PRESSURE: 1639 0 0 0 0 0 0 0 0 0 GPRESSURE: 1639 0 0 0 0 0 0 0 0 0 ENERGY: 1639 121.7743 1304.1064 2917.4721 486.5292 -37.1446 -1414.3035 0.0000 25378.8546 0.0000 28757.2885 0.0000 28757.2885 28757.2885 0.0000 LINE MINIMIZER BRACKET: DX 4.18943e-06 4.65493e-07 DU -7.86193e-05 1.72878e-05 DUDX -8.99788 1.80547 3.00585 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 121.7743 1304.1062 2917.4718 486.5293 -37.1446 -1414.3032 0.0000 25378.8547 0.0000 28757.2885 0.0000 28757.2885 28757.2885 0.0000 LINE MINIMIZER BRACKET: DX 4.18943e-07 4.65493e-07 DU -2.27887e-05 1.72878e-05 DUDX 0.725199 1.80547 3.00585 PRESSURE: 1641 0 0 0 0 0 0 0 0 0 GPRESSURE: 1641 0 0 0 0 0 0 0 0 0 ENERGY: 1641 121.7743 1304.1064 2917.4721 486.5292 -37.1446 -1414.3035 0.0000 25378.8546 0.0000 28757.2885 0.0000 28757.2885 28757.2885 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1329.13 TO 1.32913 PRESSURE: 1642 0 0 0 0 0 0 0 0 0 GPRESSURE: 1642 0 0 0 0 0 0 0 0 0 ENERGY: 1642 122.9610 1306.7276 2919.3117 486.5651 -37.1656 -1415.5464 0.0000 25378.2126 0.0000 28761.0659 0.0000 28761.0659 28761.0659 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00202619 DU 0 3.77743 DUDX -1329.13 -1329.13 5052.33 PRESSURE: 1643 0 0 0 0 0 0 0 0 0 GPRESSURE: 1643 0 0 0 0 0 0 0 0 0 ENERGY: 1643 121.7697 1304.4628 2917.3150 486.4809 -37.1492 -1414.5853 0.0000 25378.7149 0.0000 28757.0088 0.0000 28757.0088 28757.0088 0.0000 LINE MINIMIZER BRACKET: DX 0.000421659 0.00160454 DU -0.27967 4.0571 DUDX -1329.13 2.12043 5052.33 PRESSURE: 1644 0 0 0 0 0 0 0 0 0 GPRESSURE: 1644 0 0 0 0 0 0 0 0 0 ENERGY: 1644 121.7642 1304.4227 2917.3180 486.4844 -37.1488 -1414.5576 0.0000 25378.7287 0.0000 28757.0115 0.0000 28757.0115 28757.0115 0.0000 LINE MINIMIZER BRACKET: DX 4.21659e-05 0.00160454 DU -0.00275249 4.0571 DUDX -130.889 2.12043 5052.33 PRESSURE: 1645 0 0 0 0 0 0 0 0 0 GPRESSURE: 1645 0 0 0 0 0 0 0 0 0 ENERGY: 1645 121.7691 1304.4587 2917.3152 486.4812 -37.1492 -1414.5825 0.0000 25378.7162 0.0000 28757.0088 0.0000 28757.0088 28757.0088 0.0000 LINE MINIMIZER BRACKET: DX 4.21659e-06 0.00160454 DU -1.43328e-05 4.0571 DUDX -11.1796 2.12043 5052.33 PRESSURE: 1646 0 0 0 0 0 0 0 0 0 GPRESSURE: 1646 0 0 0 0 0 0 0 0 0 ENERGY: 1646 121.7696 1304.4620 2917.3151 486.4809 -37.1492 -1414.5847 0.0000 25378.7151 0.0000 28757.0088 0.0000 28757.0088 28757.0088 0.0000 LINE MINIMIZER BRACKET: DX 3.40666e-06 8.09934e-07 DU -4.33676e-05 2.90348e-05 DUDX -11.1796 -0.434264 2.12043 LINE MINIMIZER REDUCING GRADIENT FROM 1266.9 TO 1.2669 PRESSURE: 1647 0 0 0 0 0 0 0 0 0 GPRESSURE: 1647 0 0 0 0 0 0 0 0 0 ENERGY: 1647 123.3538 1306.0389 2919.5930 486.9418 -37.1676 -1415.7789 0.0000 25378.1356 0.0000 28761.1166 0.0000 28761.1166 28761.1166 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0021009 DU 0 4.10787 DUDX -1266.9 -1266.9 5183.87 PRESSURE: 1648 0 0 0 0 0 0 0 0 0 GPRESSURE: 1648 0 0 0 0 0 0 0 0 0 ENERGY: 1648 121.8148 1304.5837 2917.2341 486.5120 -37.1531 -1414.8402 0.0000 25378.5955 0.0000 28756.7468 0.0000 28756.7468 28756.7468 0.0000 LINE MINIMIZER BRACKET: DX 0.000413016 0.00168789 DU -0.261911 4.36978 DUDX -1266.9 -1.33018 5183.87 PRESSURE: 1649 0 0 0 0 0 0 0 0 0 GPRESSURE: 1649 0 0 0 0 0 0 0 0 0 ENERGY: 1649 121.8706 1304.6599 2917.2755 486.5331 -37.1546 -1414.9417 0.0000 25378.5475 0.0000 28756.7903 0.0000 28756.7903 28756.7903 0.0000 LINE MINIMIZER BRACKET: DX 0.000413016 0.000168789 DU -0.261911 0.0434159 DUDX -1266.9 -1.33018 516.081 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 121.8194 1304.5906 2917.2363 486.5139 -37.1532 -1414.8504 0.0000 25378.5907 0.0000 28756.7473 0.0000 28756.7473 28756.7473 0.0000 LINE MINIMIZER BRACKET: DX 0.000413016 1.68789e-05 DU -0.261911 0.000425628 DUDX -1266.9 -1.33018 50.4049 PRESSURE: 1651 0 0 0 0 0 0 0 0 0 GPRESSURE: 1651 0 0 0 0 0 0 0 0 0 ENERGY: 1651 121.8152 1304.5844 2917.2343 486.5122 -37.1531 -1414.8412 0.0000 25378.5951 0.0000 28756.7469 0.0000 28756.7469 28756.7469 0.0000 LINE MINIMIZER BRACKET: DX 0.000413016 1.68789e-06 DU -0.261911 8.10924e-05 DUDX -1266.9 -1.33018 3.84336 PRESSURE: 1652 0 0 0 0 0 0 0 0 0 GPRESSURE: 1652 0 0 0 0 0 0 0 0 0 ENERGY: 1652 121.8148 1304.5837 2917.2341 486.5120 -37.1531 -1414.8403 0.0000 25378.5955 0.0000 28756.7469 0.0000 28756.7469 28756.7469 0.0000 LINE MINIMIZER BRACKET: DX 0.000413016 1.68789e-07 DU -0.261911 8.30249e-06 DUDX -1266.9 -1.33018 -0.812732 PRESSURE: 1653 0 0 0 0 0 0 0 0 0 GPRESSURE: 1653 0 0 0 0 0 0 0 0 0 ENERGY: 1653 121.8148 1304.5837 2917.2341 486.5120 -37.1531 -1414.8402 0.0000 25378.5955 0.0000 28756.7468 0.0000 28756.7468 28756.7468 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1066.67 TO 1.06667 PRESSURE: 1654 0 0 0 0 0 0 0 0 0 GPRESSURE: 1654 0 0 0 0 0 0 0 0 0 ENERGY: 1654 123.8172 1305.6332 2920.4981 486.4311 -37.1554 -1415.8736 0.0000 25378.0911 0.0000 28761.4416 0.0000 28761.4416 28761.4416 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00246068 DU 0 4.69476 DUDX -1066.67 -1066.67 4895.19 PRESSURE: 1655 0 0 0 0 0 0 0 0 0 GPRESSURE: 1655 0 0 0 0 0 0 0 0 0 ENERGY: 1655 121.8874 1304.6096 2917.2731 486.4386 -37.1537 -1415.0443 0.0000 25378.5001 0.0000 28756.5108 0.0000 28756.5108 28756.5108 0.0000 LINE MINIMIZER BRACKET: DX 0.000441192 0.00201948 DU -0.23609 4.93085 DUDX -1066.67 -3.01914 4895.19 PRESSURE: 1656 0 0 0 0 0 0 0 0 0 GPRESSURE: 1656 0 0 0 0 0 0 0 0 0 ENERGY: 1656 121.9620 1304.6451 2917.3706 486.4136 -37.1540 -1415.1350 0.0000 25378.4572 0.0000 28756.5594 0.0000 28756.5594 28756.5594 0.0000 LINE MINIMIZER BRACKET: DX 0.000441192 0.000201948 DU -0.23609 0.048675 DUDX -1066.67 -3.01914 484.518 PRESSURE: 1657 0 0 0 0 0 0 0 0 0 GPRESSURE: 1657 0 0 0 0 0 0 0 0 0 ENERGY: 1657 121.8937 1304.6124 2917.2806 486.4359 -37.1538 -1415.0535 0.0000 25378.4958 0.0000 28756.5113 0.0000 28756.5113 28756.5113 0.0000 LINE MINIMIZER BRACKET: DX 0.000441192 2.01948e-05 DU -0.23609 0.000494318 DUDX -1066.67 -3.01914 45.715 PRESSURE: 1658 0 0 0 0 0 0 0 0 0 GPRESSURE: 1658 0 0 0 0 0 0 0 0 0 ENERGY: 1658 121.8880 1304.6098 2917.2739 486.4383 -37.1537 -1415.0453 0.0000 25378.4997 0.0000 28756.5108 0.0000 28756.5108 28756.5108 0.0000 LINE MINIMIZER BRACKET: DX 0.000441192 2.01948e-06 DU -0.23609 1.92848e-05 DUDX -1066.67 -3.01914 1.8541 PRESSURE: 1659 0 0 0 0 0 0 0 0 0 GPRESSURE: 1659 0 0 0 0 0 0 0 0 0 ENERGY: 1659 121.8875 1304.6096 2917.2732 486.4386 -37.1537 -1415.0444 0.0000 25378.5001 0.0000 28756.5108 0.0000 28756.5108 28756.5108 0.0000 LINE MINIMIZER BRACKET: DX 0.000441192 2.42555e-07 DU -0.23609 7.12226e-05 DUDX -1066.67 -3.01914 -2.43384 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 121.8874 1304.6096 2917.2731 486.4386 -37.1537 -1415.0443 0.0000 25378.5001 0.0000 28756.5108 0.0000 28756.5108 28756.5108 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1135.31 TO 1.13531 PRESSURE: 1661 0 0 0 0 0 0 0 0 0 GPRESSURE: 1661 0 0 0 0 0 0 0 0 0 ENERGY: 1661 123.6851 1306.9644 2919.7483 485.3050 -37.1627 -1415.5192 0.0000 25378.0671 0.0000 28761.0879 0.0000 28761.0879 28761.0879 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00228756 DU 0 4.57719 DUDX -1135.31 -1135.31 5145.85 PRESSURE: 1662 0 0 0 0 0 0 0 0 0 GPRESSURE: 1662 0 0 0 0 0 0 0 0 0 ENERGY: 1662 121.9369 1304.8704 2917.1797 486.1767 -37.1556 -1415.1497 0.0000 25378.4169 0.0000 28756.2753 0.0000 28756.2753 28756.2753 0.0000 LINE MINIMIZER BRACKET: DX 0.000414047 0.00187351 DU -0.235496 4.81269 DUDX -1135.31 -2.04295 5145.85 PRESSURE: 1663 0 0 0 0 0 0 0 0 0 GPRESSURE: 1663 0 0 0 0 0 0 0 0 0 ENERGY: 1663 121.9990 1305.0124 2917.2161 486.0664 -37.1564 -1415.1946 0.0000 25378.3801 0.0000 28756.3230 0.0000 28756.3230 28756.3230 0.0000 LINE MINIMIZER BRACKET: DX 0.000414047 0.000187351 DU -0.235496 0.0477565 DUDX -1135.31 -2.04295 511.171 PRESSURE: 1664 0 0 0 0 0 0 0 0 0 GPRESSURE: 1664 0 0 0 0 0 0 0 0 0 ENERGY: 1664 121.9420 1304.8839 2917.1811 486.1655 -37.1557 -1415.1543 0.0000 25378.4133 0.0000 28756.2758 0.0000 28756.2758 28756.2758 0.0000 LINE MINIMIZER BRACKET: DX 0.000414047 1.87351e-05 DU -0.235496 0.000489225 DUDX -1135.31 -2.04295 49.2659 PRESSURE: 1665 0 0 0 0 0 0 0 0 0 GPRESSURE: 1665 0 0 0 0 0 0 0 0 0 ENERGY: 1665 121.9374 1304.8717 2917.1798 486.1756 -37.1556 -1415.1502 0.0000 25378.4166 0.0000 28756.2753 0.0000 28756.2753 28756.2753 0.0000 LINE MINIMIZER BRACKET: DX 0.000414047 1.87351e-06 DU -0.235496 4.96575e-05 DUDX -1135.31 -2.04295 3.08782 PRESSURE: 1666 0 0 0 0 0 0 0 0 0 GPRESSURE: 1666 0 0 0 0 0 0 0 0 0 ENERGY: 1666 121.9369 1304.8705 2917.1797 486.1766 -37.1556 -1415.1498 0.0000 25378.4169 0.0000 28756.2753 0.0000 28756.2753 28756.2753 0.0000 LINE MINIMIZER BRACKET: DX 0.000414047 1.87351e-07 DU -0.235496 4.75458e-05 DUDX -1135.31 -2.04295 -1.52986 PRESSURE: 1667 0 0 0 0 0 0 0 0 0 GPRESSURE: 1667 0 0 0 0 0 0 0 0 0 ENERGY: 1667 121.9369 1304.8704 2917.1797 486.1767 -37.1556 -1415.1497 0.0000 25378.4169 0.0000 28756.2753 0.0000 28756.2753 28756.2753 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1146.56 TO 1.14656 PRESSURE: 1668 0 0 0 0 0 0 0 0 0 GPRESSURE: 1668 0 0 0 0 0 0 0 0 0 ENERGY: 1668 123.4523 1306.3956 2919.6890 485.6727 -37.1570 -1415.8226 0.0000 25377.9718 0.0000 28760.2018 0.0000 28760.2018 28760.2018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00223841 DU 0 3.92658 DUDX -1146.56 -1146.56 4657.91 PRESSURE: 1669 0 0 0 0 0 0 0 0 0 GPRESSURE: 1669 0 0 0 0 0 0 0 0 0 ENERGY: 1669 121.9762 1304.9958 2917.1625 486.0228 -37.1561 -1415.3035 0.0000 25378.3240 0.0000 28756.0216 0.0000 28756.0216 28756.0216 0.0000 LINE MINIMIZER BRACKET: DX 0.000442381 0.00179603 DU -0.253674 4.18026 DUDX -1146.56 -0.548011 4657.91 LINE MINIMIZER REDUCING GRADIENT FROM 1124.39 TO 1.12439 PRESSURE: 1670 0 0 0 0 0 0 0 0 0 GPRESSURE: 1670 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1670 123.4581 1308.6076 2918.8947 483.5315 -37.1470 -1415.7387 0.0000 25377.8689 0.0000 28759.4751 0.0000 28759.4751 28759.4751 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00225742 DU 0 3.45352 DUDX -1124.39 -1124.39 4183.57 PRESSURE: 1671 0 0 0 0 0 0 0 0 0 GPRESSURE: 1671 0 0 0 0 0 0 0 0 0 ENERGY: 1671 122.0293 1305.5848 2917.0469 485.4410 -37.1545 -1415.4171 0.0000 25378.2225 0.0000 28755.7529 0.0000 28755.7529 28755.7529 0.0000 LINE MINIMIZER BRACKET: DX 0.000478143 0.00177928 DU -0.268701 3.72222 DUDX -1124.39 0.445819 4183.57 LINE MINIMIZER REDUCING GRADIENT FROM 1170.18 TO 1.17018 PRESSURE: 1672 0 0 0 0 0 0 0 0 0 GPRESSURE: 1672 0 0 0 0 0 0 0 0 0 ENERGY: 1672 123.9249 1307.1643 2918.6079 485.2257 -37.1309 -1415.8755 0.0000 25377.7011 0.0000 28759.6174 0.0000 28759.6174 28759.6174 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00214905 DU 0 3.86451 DUDX -1170.18 -1170.18 4767.94 PRESSURE: 1673 0 0 0 0 0 0 0 0 0 GPRESSURE: 1673 0 0 0 0 0 0 0 0 0 ENERGY: 1673 122.1488 1305.7257 2916.8470 485.3458 -37.1501 -1415.5272 0.0000 25378.1151 0.0000 28755.5051 0.0000 28755.5051 28755.5051 0.0000 LINE MINIMIZER BRACKET: DX 0.000423587 0.00172546 DU -0.247791 4.1123 DUDX -1170.18 -0.102324 4767.94 LINE MINIMIZER REDUCING GRADIENT FROM 1191.43 TO 1.19143 PRESSURE: 1674 0 0 0 0 0 0 0 0 0 GPRESSURE: 1674 0 0 0 0 0 0 0 0 0 ENERGY: 1674 123.8187 1307.1422 2919.7265 484.0113 -37.1350 -1415.6725 0.0000 25377.5590 0.0000 28759.4503 0.0000 28759.4503 28759.4503 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00209569 DU 0 3.94519 DUDX -1191.43 -1191.43 4962.79 PRESSURE: 1675 0 0 0 0 0 0 0 0 0 GPRESSURE: 1675 0 0 0 0 0 0 0 0 0 ENERGY: 1675 122.2514 1305.8451 2916.8563 485.0295 -37.1474 -1415.5750 0.0000 25378.0029 0.0000 28755.2628 0.0000 28755.2628 28755.2628 0.0000 LINE MINIMIZER BRACKET: DX 0.000406132 0.00168956 DU -0.24226 4.18745 DUDX -1191.43 -1.42367 4962.79 PRESSURE: 1676 0 0 0 0 0 0 0 0 0 GPRESSURE: 1676 0 0 0 0 0 0 0 0 0 ENERGY: 1676 122.3253 1305.9168 2916.9378 484.9061 -37.1463 -1415.5921 0.0000 25377.9569 0.0000 28755.3045 0.0000 28755.3045 28755.3045 0.0000 LINE MINIMIZER BRACKET: DX 0.000406132 0.000168956 DU -0.24226 0.0416402 DUDX -1191.43 -1.42367 493.909 PRESSURE: 1677 0 0 0 0 0 0 0 0 0 GPRESSURE: 1677 0 0 0 0 0 0 0 0 0 ENERGY: 1677 122.2580 1305.8517 2916.8623 485.0170 -37.1473 -1415.5768 0.0000 25377.9983 0.0000 28755.2633 0.0000 28755.2633 28755.2633 0.0000 LINE MINIMIZER BRACKET: DX 0.000406132 1.68956e-05 DU -0.24226 0.000430294 DUDX -1191.43 -1.42367 48.1016 PRESSURE: 1678 0 0 0 0 0 0 0 0 0 GPRESSURE: 1678 0 0 0 0 0 0 0 0 0 ENERGY: 1678 122.2521 1305.8458 2916.8568 485.0283 -37.1474 -1415.5752 0.0000 25378.0024 0.0000 28755.2628 0.0000 28755.2628 28755.2628 0.0000 LINE MINIMIZER BRACKET: DX 0.000406132 1.68956e-06 DU -0.24226 5.50627e-06 DUDX -1191.43 -1.42367 3.52876 PRESSURE: 1679 0 0 0 0 0 0 0 0 0 GPRESSURE: 1679 0 0 0 0 0 0 0 0 0 ENERGY: 1679 122.2515 1305.8452 2916.8563 485.0294 -37.1474 -1415.5750 0.0000 25378.0028 0.0000 28755.2628 0.0000 28755.2628 28755.2628 0.0000 LINE MINIMIZER BRACKET: DX 2.56837e-07 1.43272e-06 DU -1.90357e-05 2.45419e-05 DUDX -1.42367 -0.670818 3.52876 LINE MINIMIZER REDUCING GRADIENT FROM 1236.48 TO 1.23648 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 123.8144 1307.4194 2918.6181 484.1013 -37.1282 -1416.0705 0.0000 25377.3935 0.0000 28758.1480 0.0000 28758.1480 28758.1480 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00200637 DU 0 2.88517 DUDX -1236.48 -1236.48 4118.39 PRESSURE: 1681 0 0 0 0 0 0 0 0 0 GPRESSURE: 1681 0 0 0 0 0 0 0 0 0 ENERGY: 1681 122.3513 1306.0361 2916.8178 484.7672 -37.1433 -1415.7106 0.0000 25377.8571 0.0000 28754.9757 0.0000 28754.9757 28754.9757 0.0000 LINE MINIMIZER BRACKET: DX 0.000463796 0.00154257 DU -0.287148 3.17232 DUDX -1236.48 -1.55679 4118.39 PRESSURE: 1682 0 0 0 0 0 0 0 0 0 GPRESSURE: 1682 0 0 0 0 0 0 0 0 0 ENERGY: 1682 122.4192 1306.1226 2916.8645 484.6864 -37.1419 -1415.7529 0.0000 25377.8093 0.0000 28755.0071 0.0000 28755.0071 28755.0071 0.0000 LINE MINIMIZER BRACKET: DX 0.000463796 0.000154257 DU -0.287148 0.0314479 DUDX -1236.48 -1.55679 409.48 PRESSURE: 1683 0 0 0 0 0 0 0 0 0 GPRESSURE: 1683 0 0 0 0 0 0 0 0 0 ENERGY: 1683 122.3573 1306.0442 2916.8212 484.7590 -37.1432 -1415.7149 0.0000 25377.8523 0.0000 28754.9759 0.0000 28754.9759 28754.9759 0.0000 LINE MINIMIZER BRACKET: DX 0.000463796 1.54257e-05 DU -0.287148 0.000263245 DUDX -1236.48 -1.55679 39.5393 PRESSURE: 1684 0 0 0 0 0 0 0 0 0 GPRESSURE: 1684 0 0 0 0 0 0 0 0 0 ENERGY: 1684 122.3519 1306.0369 2916.8182 484.7664 -37.1433 -1415.7110 0.0000 25377.8567 0.0000 28754.9757 0.0000 28754.9757 28754.9757 0.0000 LINE MINIMIZER BRACKET: DX 0.000463796 1.54257e-06 DU -0.287148 4.10361e-05 DUDX -1236.48 -1.55679 2.55264 PRESSURE: 1685 0 0 0 0 0 0 0 0 0 GPRESSURE: 1685 0 0 0 0 0 0 0 0 0 ENERGY: 1685 122.3514 1306.0362 2916.8179 484.7671 -37.1433 -1415.7107 0.0000 25377.8571 0.0000 28754.9757 0.0000 28754.9757 28754.9757 0.0000 LINE MINIMIZER BRACKET: DX 0.000463796 1.54257e-07 DU -0.287148 4.43033e-05 DUDX -1236.48 -1.55679 -1.14601 PRESSURE: 1686 0 0 0 0 0 0 0 0 0 GPRESSURE: 1686 0 0 0 0 0 0 0 0 0 ENERGY: 1686 122.3513 1306.0361 2916.8178 484.7672 -37.1433 -1415.7106 0.0000 25377.8571 0.0000 28754.9757 0.0000 28754.9757 28754.9757 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1344.22 TO 1.34422 PRESSURE: 1687 0 0 0 0 0 0 0 0 0 GPRESSURE: 1687 0 0 0 0 0 0 0 0 0 ENERGY: 1687 186.2604 1342.0298 3442.9219 526.6225 -37.1002 -1411.7566 0.0000 25377.3624 0.0000 29426.3401 0.0000 29426.3401 29426.3401 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0143112 DU 0 671.364 DUDX -1344.22 -1344.22 94386.4 PRESSURE: 1688 0 0 0 0 0 0 0 0 0 GPRESSURE: 1688 0 0 0 0 0 0 0 0 0 ENERGY: 1688 122.5046 1306.4373 2921.0008 485.0455 -37.1388 -1415.6333 0.0000 25377.7995 0.0000 28760.0154 0.0000 28760.0154 28760.0154 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00143112 DU 0 5.03977 DUDX -1344.22 -1344.22 8393.54 PRESSURE: 1689 0 0 0 0 0 0 0 0 0 GPRESSURE: 1689 0 0 0 0 0 0 0 0 0 ENERGY: 1689 122.2900 1306.0492 2916.7474 484.7537 -37.1427 -1415.7041 0.0000 25377.8491 0.0000 28754.8426 0.0000 28754.8426 28754.8426 0.0000 LINE MINIMIZER BRACKET: DX 0.000197681 0.00123344 DU -0.13303 5.1728 DUDX -1344.22 -1.70651 8393.54 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 122.2652 1306.0642 2916.8086 484.7537 -37.1423 -1415.6994 0.0000 25377.8441 0.0000 28754.8941 0.0000 28754.8941 28754.8941 0.0000 LINE MINIMIZER BRACKET: DX 0.000197681 0.000123344 DU -0.13303 0.0514799 DUDX -1344.22 -1.70651 836.52 PRESSURE: 1691 0 0 0 0 0 0 0 0 0 GPRESSURE: 1691 0 0 0 0 0 0 0 0 0 ENERGY: 1691 122.2871 1306.0504 2916.7499 484.7534 -37.1426 -1415.7037 0.0000 25377.8485 0.0000 28754.8431 0.0000 28754.8431 28754.8431 0.0000 LINE MINIMIZER BRACKET: DX 0.000197681 1.23344e-05 DU -0.13303 0.000453372 DUDX -1344.22 -1.70651 82.0991 PRESSURE: 1692 0 0 0 0 0 0 0 0 0 GPRESSURE: 1692 0 0 0 0 0 0 0 0 0 ENERGY: 1692 122.2897 1306.0493 2916.7476 484.7537 -37.1427 -1415.7041 0.0000 25377.8490 0.0000 28754.8426 0.0000 28754.8426 28754.8426 0.0000 LINE MINIMIZER BRACKET: DX 1.23344e-06 1.1101e-05 DU -2.72555e-05 0.000480628 DUDX -1.70651 6.67388 82.0991 PRESSURE: 1693 0 0 0 0 0 0 0 0 0 GPRESSURE: 1693 0 0 0 0 0 0 0 0 0 ENERGY: 1693 122.2898 1306.0493 2916.7476 484.7537 -37.1427 -1415.7041 0.0000 25377.8490 0.0000 28754.8426 0.0000 28754.8426 28754.8426 0.0000 LINE MINIMIZER BRACKET: DX 1.09038e-06 1.43058e-07 DU -4.01696e-05 1.29141e-05 DUDX -1.70651 5.7019 6.67388 PRESSURE: 1694 0 0 0 0 0 0 0 0 0 GPRESSURE: 1694 0 0 0 0 0 0 0 0 0 ENERGY: 1694 122.2898 1306.0493 2916.7476 484.7537 -37.1427 -1415.7041 0.0000 25377.8490 0.0000 28754.8426 0.0000 28754.8426 28754.8426 0.0000 LINE MINIMIZER BRACKET: DX 1.09038e-07 1.43058e-07 DU -3.78904e-05 1.29141e-05 DUDX 4.96104 5.7019 6.67388 PRESSURE: 1695 0 0 0 0 0 0 0 0 0 GPRESSURE: 1695 0 0 0 0 0 0 0 0 0 ENERGY: 1695 122.2898 1306.0493 2916.7476 484.7537 -37.1427 -1415.7041 0.0000 25377.8490 0.0000 28754.8426 0.0000 28754.8426 28754.8426 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 605.347 TO 0.605347 PRESSURE: 1696 0 0 0 0 0 0 0 0 0 GPRESSURE: 1696 0 0 0 0 0 0 0 0 0 ENERGY: 1696 276.5377 1377.9308 3111.2878 508.5618 -37.0474 -1416.5925 0.0000 25376.3260 0.0000 29197.0042 0.0000 29197.0042 29197.0042 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0254005 DU 0 442.162 DUDX -605.347 -605.347 34941.4 PRESSURE: 1697 0 0 0 0 0 0 0 0 0 GPRESSURE: 1697 0 0 0 0 0 0 0 0 0 ENERGY: 1697 123.1189 1307.1179 2918.0945 485.2351 -37.1331 -1416.1279 0.0000 25377.6875 0.0000 28757.9929 0.0000 28757.9929 28757.9929 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00254005 DU 0 3.15033 DUDX -605.347 -605.347 3082.12 PRESSURE: 1698 0 0 0 0 0 0 0 0 0 GPRESSURE: 1698 0 0 0 0 0 0 0 0 0 ENERGY: 1698 122.2038 1306.1320 2916.6747 484.8037 -37.1411 -1415.7787 0.0000 25377.8224 0.0000 28754.7167 0.0000 28754.7167 28754.7167 0.0000 LINE MINIMIZER BRACKET: DX 0.000416559 0.00212349 DU -0.12585 3.27618 DUDX -605.347 0.737468 3082.12 PRESSURE: 1699 0 0 0 0 0 0 0 0 0 GPRESSURE: 1699 0 0 0 0 0 0 0 0 0 ENERGY: 1699 122.2084 1306.1221 2916.6768 484.7982 -37.1413 -1415.7713 0.0000 25377.8251 0.0000 28754.7179 0.0000 28754.7179 28754.7179 0.0000 LINE MINIMIZER BRACKET: DX 4.16559e-05 0.00212349 DU -0.00118986 3.27618 DUDX -59.8581 0.737468 3082.12 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 122.2042 1306.1310 2916.6749 484.8031 -37.1411 -1415.7780 0.0000 25377.8226 0.0000 28754.7167 0.0000 28754.7167 28754.7167 0.0000 LINE MINIMIZER BRACKET: DX 3.74903e-05 4.16559e-06 DU -0.00124939 5.95335e-05 DUDX -59.8581 -5.32194 0.737468 PRESSURE: 1701 0 0 0 0 0 0 0 0 0 GPRESSURE: 1701 0 0 0 0 0 0 0 0 0 ENERGY: 1701 122.2041 1306.1311 2916.6749 484.8032 -37.1411 -1415.7781 0.0000 25377.8226 0.0000 28754.7167 0.0000 28754.7167 28754.7167 0.0000 LINE MINIMIZER BRACKET: DX 3.74903e-05 5.65142e-07 DU -0.00124939 1.82624e-05 DUDX -59.8581 -5.32194 -4.49986 PRESSURE: 1702 0 0 0 0 0 0 0 0 0 GPRESSURE: 1702 0 0 0 0 0 0 0 0 0 ENERGY: 1702 122.2042 1306.1310 2916.6749 484.8031 -37.1411 -1415.7780 0.0000 25377.8226 0.0000 28754.7167 0.0000 28754.7167 28754.7167 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 656.409 TO 0.656409 PRESSURE: 1703 0 0 0 0 0 0 0 0 0 GPRESSURE: 1703 0 0 0 0 0 0 0 0 0 ENERGY: 1703 163.2349 1341.8627 3017.7098 488.1003 -37.1880 -1415.5029 0.0000 25376.5576 0.0000 28934.7744 0.0000 28934.7744 28934.7744 0.0000 LINE MINIMIZER BRACKET: DX 0 0.015423 DU 0 180.058 DUDX -656.409 -656.409 23955.6 PRESSURE: 1704 0 0 0 0 0 0 0 0 0 GPRESSURE: 1704 0 0 0 0 0 0 0 0 0 ENERGY: 1704 122.2856 1306.7657 2917.7112 484.2376 -37.1457 -1415.9384 0.0000 25377.6905 0.0000 28755.6066 0.0000 28755.6066 28755.6066 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0015423 DU 0 0.88996 DUDX -656.409 -656.409 1810.87 PRESSURE: 1705 0 0 0 0 0 0 0 0 0 GPRESSURE: 1705 0 0 0 0 0 0 0 0 0 ENERGY: 1705 122.1385 1306.2362 2916.7537 484.6332 -37.1423 -1415.8247 0.0000 25377.7874 0.0000 28754.5820 0.0000 28754.5820 28754.5820 0.0000 LINE MINIMIZER BRACKET: DX 0.000410387 0.00113191 DU -0.134686 1.02465 DUDX -656.409 -0.179256 1810.87 LINE MINIMIZER REDUCING GRADIENT FROM 625.773 TO 0.625773 PRESSURE: 1706 0 0 0 0 0 0 0 0 0 GPRESSURE: 1706 0 0 0 0 0 0 0 0 0 ENERGY: 1706 144.8289 1318.1763 2962.0157 498.4703 -37.1771 -1416.1683 0.0000 25376.6651 0.0000 28846.8108 0.0000 28846.8108 28846.8108 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0119097 DU 0 92.2288 DUDX -625.773 -625.773 16081.3 PRESSURE: 1707 0 0 0 0 0 0 0 0 0 GPRESSURE: 1707 0 0 0 0 0 0 0 0 0 ENERGY: 1707 122.1553 1305.5810 2917.0415 485.5214 -37.1457 -1415.9877 0.0000 25377.6707 0.0000 28754.8366 0.0000 28754.8366 28754.8366 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00119097 DU 0 0.254586 DUDX -625.773 -625.773 1053.15 PRESSURE: 1708 0 0 0 0 0 0 0 0 0 GPRESSURE: 1708 0 0 0 0 0 0 0 0 0 ENERGY: 1708 122.0861 1305.9441 2916.7502 484.9514 -37.1436 -1415.8888 0.0000 25377.7438 0.0000 28754.4431 0.0000 28754.4431 28754.4431 0.0000 LINE MINIMIZER BRACKET: DX 0.000443861 0.000747107 DU -0.13886 0.393446 DUDX -625.773 0.0555172 1053.15 LINE MINIMIZER REDUCING GRADIENT FROM 602.36 TO 0.60236 PRESSURE: 1709 0 0 0 0 0 0 0 0 0 GPRESSURE: 1709 0 0 0 0 0 0 0 0 0 ENERGY: 1709 135.8200 1315.6985 2950.8512 492.3305 -37.1491 -1416.3566 0.0000 25376.8429 0.0000 28818.0374 0.0000 28818.0374 28818.0374 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00975922 DU 0 63.5942 DUDX -602.36 -602.36 13630.3 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 122.0655 1305.8368 2916.8439 485.3399 -37.1440 -1416.0419 0.0000 25377.6500 0.0000 28754.5504 0.0000 28754.5504 28754.5504 0.0000 LINE MINIMIZER BRACKET: DX 0 0.000975922 DU 0 0.107212 DUDX -602.36 -602.36 822.004 PRESSURE: 1711 0 0 0 0 0 0 0 0 0 GPRESSURE: 1711 0 0 0 0 0 0 0 0 0 ENERGY: 1711 122.0394 1305.8695 2916.6999 485.1062 -37.1438 -1415.9564 0.0000 25377.7041 0.0000 28754.3189 0.0000 28754.3189 28754.3189 0.0000 LINE MINIMIZER BRACKET: DX 0.000412695 0.000563228 DU -0.124289 0.231502 DUDX -602.36 -0.0102533 822.004 LINE MINIMIZER REDUCING GRADIENT FROM 595.993 TO 0.595993 PRESSURE: 1712 0 0 0 0 0 0 0 0 0 GPRESSURE: 1712 0 0 0 0 0 0 0 0 0 ENERGY: 1712 130.8808 1310.7085 2938.2965 489.7324 -37.1501 -1416.1887 0.0000 25376.9738 0.0000 28793.2531 0.0000 28793.2531 28793.2531 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00811593 DU 0 38.9343 DUDX -595.993 -595.993 10186.6 PRESSURE: 1713 0 0 0 0 0 0 0 0 0 GPRESSURE: 1713 0 0 0 0 0 0 0 0 0 ENERGY: 1713 121.9299 1305.6482 2916.9082 485.3573 -37.1444 -1416.0539 0.0000 25377.6279 0.0000 28754.2732 0.0000 28754.2732 28754.2732 0.0000 LINE MINIMIZER BRACKET: DX 0.000811593 0.00730434 DU -0.0456218 38.9799 DUDX -595.993 483.485 10186.6 PRESSURE: 1714 0 0 0 0 0 0 0 0 0 GPRESSURE: 1714 0 0 0 0 0 0 0 0 0 ENERGY: 1714 121.9516 1305.7280 2916.7612 485.2390 -37.1441 -1416.0123 0.0000 25377.6619 0.0000 28754.1853 0.0000 28754.1853 28754.1853 0.0000 LINE MINIMIZER BRACKET: DX 0.000448063 0.000363531 DU -0.133515 0.0878934 DUDX -595.993 0.00680201 483.485 LINE MINIMIZER REDUCING GRADIENT FROM 621.334 TO 0.621334 PRESSURE: 1715 0 0 0 0 0 0 0 0 0 GPRESSURE: 1715 0 0 0 0 0 0 0 0 0 ENERGY: 1715 128.1367 1306.4032 2931.1530 490.9010 -37.1565 -1415.1952 0.0000 25377.2528 0.0000 28781.4950 0.0000 28781.4950 28781.4950 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00670659 DU 0 27.3097 DUDX -621.334 -621.334 8763.37 PRESSURE: 1716 0 0 0 0 0 0 0 0 0 GPRESSURE: 1716 0 0 0 0 0 0 0 0 0 ENERGY: 1716 121.8830 1305.3176 2916.7373 485.6610 -37.1453 -1415.9882 0.0000 25377.6181 0.0000 28754.0835 0.0000 28754.0835 28754.0835 0.0000 LINE MINIMIZER BRACKET: DX 0.000670659 0.00603593 DU -0.101795 27.4115 DUDX -621.334 317.916 8763.37 PRESSURE: 1717 0 0 0 0 0 0 0 0 0 GPRESSURE: 1717 0 0 0 0 0 0 0 0 0 ENERGY: 1717 121.8891 1305.4446 2916.7090 485.5146 -37.1449 -1415.9978 0.0000 25377.6329 0.0000 28754.0475 0.0000 28754.0475 28754.0475 0.0000 LINE MINIMIZER BRACKET: DX 0.000443691 0.000226968 DU -0.137841 0.0360458 DUDX -621.334 0.0833232 317.916 LINE MINIMIZER REDUCING GRADIENT FROM 657.869 TO 0.657869 PRESSURE: 1718 0 0 0 0 0 0 0 0 0 GPRESSURE: 1718 0 0 0 0 0 0 0 0 0 ENERGY: 1718 125.7640 1306.0136 2927.3380 488.2934 -37.1341 -1415.2643 0.0000 25377.3551 0.0000 28772.3657 0.0000 28772.3657 28772.3657 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00567812 DU 0 18.3182 DUDX -657.869 -657.869 7109.78 PRESSURE: 1719 0 0 0 0 0 0 0 0 0 GPRESSURE: 1719 0 0 0 0 0 0 0 0 0 ENERGY: 1719 121.8474 1305.1430 2916.7362 485.6825 -37.1438 -1415.9731 0.0000 25377.6024 0.0000 28753.8947 0.0000 28753.8947 28753.8947 0.0000 LINE MINIMIZER BRACKET: DX 0.000567812 0.00511031 DU -0.152811 18.4711 DUDX -657.869 119.376 7109.78 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 121.8476 1305.1841 2916.7170 485.6551 -37.1440 -1415.9776 0.0000 25377.6070 0.0000 28753.8894 0.0000 28753.8894 28753.8894 0.0000 LINE MINIMIZER BRACKET: DX 0.000480575 8.72371e-05 DU -0.15806 0.00524908 DUDX -657.869 -0.0179906 119.376 LINE MINIMIZER REDUCING GRADIENT FROM 775.976 TO 0.775976 PRESSURE: 1721 0 0 0 0 0 0 0 0 0 GPRESSURE: 1721 0 0 0 0 0 0 0 0 0 ENERGY: 1721 125.2317 1301.5421 2924.9201 489.6515 -37.1192 -1415.0275 0.0000 25377.4286 0.0000 28766.6272 0.0000 28766.6272 28766.6272 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00446566 DU 0 12.7378 DUDX -775.976 -775.976 6482.99 PRESSURE: 1722 0 0 0 0 0 0 0 0 0 GPRESSURE: 1722 0 0 0 0 0 0 0 0 0 ENERGY: 1722 121.8470 1304.4991 2916.8369 485.9997 -37.1413 -1415.9223 0.0000 25377.5850 0.0000 28753.7042 0.0000 28753.7042 28753.7042 0.0000 LINE MINIMIZER BRACKET: DX 0.000477521 0.00398814 DU -0.185244 12.923 DUDX -775.976 0.197494 6482.99 LINE MINIMIZER REDUCING GRADIENT FROM 871.485 TO 0.871485 PRESSURE: 1723 0 0 0 0 0 0 0 0 0 GPRESSURE: 1723 0 0 0 0 0 0 0 0 0 ENERGY: 1723 124.6133 1301.9746 2922.3037 490.4633 -37.1296 -1414.5628 0.0000 25377.4184 0.0000 28765.0808 0.0000 28765.0808 28765.0808 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00373588 DU 0 11.3766 DUDX -871.485 -871.485 6974.31 PRESSURE: 1724 0 0 0 0 0 0 0 0 0 GPRESSURE: 1724 0 0 0 0 0 0 0 0 0 ENERGY: 1724 121.8242 1303.9738 2916.7007 486.4135 -37.1400 -1415.8131 0.0000 25377.5634 0.0000 28753.5227 0.0000 28753.5227 28753.5227 0.0000 LINE MINIMIZER BRACKET: DX 0.000415625 0.00332026 DU -0.181484 11.5581 DUDX -871.485 -1.46466 6974.31 PRESSURE: 1725 0 0 0 0 0 0 0 0 0 GPRESSURE: 1725 0 0 0 0 0 0 0 0 0 ENERGY: 1725 121.8651 1303.5982 2916.7258 486.7590 -37.1389 -1415.7182 0.0000 25377.5468 0.0000 28753.6377 0.0000 28753.6377 28753.6377 0.0000 LINE MINIMIZER BRACKET: DX 0.000415625 0.000332026 DU -0.181484 0.114982 DUDX -871.485 -1.46466 693.762 PRESSURE: 1726 0 0 0 0 0 0 0 0 0 GPRESSURE: 1726 0 0 0 0 0 0 0 0 0 ENERGY: 1726 121.8260 1303.9345 2916.6979 486.4475 -37.1399 -1415.8039 0.0000 25377.5617 0.0000 28753.5238 0.0000 28753.5238 28753.5238 0.0000 LINE MINIMIZER BRACKET: DX 0.000415625 3.32026e-05 DU -0.181484 0.00109744 DUDX -871.485 -1.46466 68.048 PRESSURE: 1727 0 0 0 0 0 0 0 0 0 GPRESSURE: 1727 0 0 0 0 0 0 0 0 0 ENERGY: 1727 121.8244 1303.9698 2916.7004 486.4169 -37.1400 -1415.8121 0.0000 25377.5634 0.0000 28753.5228 0.0000 28753.5228 28753.5228 0.0000 LINE MINIMIZER BRACKET: DX 0.000415625 3.32026e-06 DU -0.181484 0.000101288 DUDX -871.485 -1.46466 5.48651 PRESSURE: 1728 0 0 0 0 0 0 0 0 0 GPRESSURE: 1728 0 0 0 0 0 0 0 0 0 ENERGY: 1728 121.8243 1303.9734 2916.7007 486.4139 -37.1400 -1415.8130 0.0000 25377.5635 0.0000 28753.5228 0.0000 28753.5228 28753.5228 0.0000 LINE MINIMIZER BRACKET: DX 0.000415625 3.32026e-07 DU -0.181484 4.57373e-05 DUDX -871.485 -1.46466 -0.769515 PRESSURE: 1729 0 0 0 0 0 0 0 0 0 GPRESSURE: 1729 0 0 0 0 0 0 0 0 0 ENERGY: 1729 121.8242 1303.9738 2916.7007 486.4135 -37.1400 -1415.8131 0.0000 25377.5634 0.0000 28753.5227 0.0000 28753.5227 28753.5227 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 759.701 TO 0.759701 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 124.3782 1302.5456 2923.9129 488.8341 -37.1376 -1414.6683 0.0000 25377.3640 0.0000 28765.2289 0.0000 28765.2289 28765.2289 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00400381 DU 0 11.7062 DUDX -759.701 -759.701 6619.39 PRESSURE: 1731 0 0 0 0 0 0 0 0 0 GPRESSURE: 1731 0 0 0 0 0 0 0 0 0 ENERGY: 1731 121.7464 1303.6151 2916.7415 486.5897 -37.1397 -1415.7274 0.0000 25377.5401 0.0000 28753.3656 0.0000 28753.3656 28753.3656 0.0000 LINE MINIMIZER BRACKET: DX 0.000412884 0.00359092 DU -0.157062 11.8633 DUDX -759.701 -1.32199 6619.39 PRESSURE: 1732 0 0 0 0 0 0 0 0 0 GPRESSURE: 1732 0 0 0 0 0 0 0 0 0 ENERGY: 1732 121.7420 1303.3426 2916.9085 486.7566 -37.1395 -1415.6469 0.0000 25377.5203 0.0000 28753.4836 0.0000 28753.4836 28753.4836 0.0000 LINE MINIMIZER BRACKET: DX 0.000412884 0.000359092 DU -0.157062 0.117976 DUDX -759.701 -1.32199 658.432 PRESSURE: 1733 0 0 0 0 0 0 0 0 0 GPRESSURE: 1733 0 0 0 0 0 0 0 0 0 ENERGY: 1733 121.7433 1303.5861 2916.7527 486.6058 -37.1397 -1415.7196 0.0000 25377.5381 0.0000 28753.3668 0.0000 28753.3668 28753.3668 0.0000 LINE MINIMIZER BRACKET: DX 0.000412884 3.59092e-05 DU -0.157062 0.00114519 DUDX -759.701 -1.32199 64.6441 PRESSURE: 1734 0 0 0 0 0 0 0 0 0 GPRESSURE: 1734 0 0 0 0 0 0 0 0 0 ENERGY: 1734 121.7461 1303.6121 2916.7426 486.5913 -37.1397 -1415.7266 0.0000 25377.5399 0.0000 28753.3656 0.0000 28753.3656 28753.3656 0.0000 LINE MINIMIZER BRACKET: DX 3.59092e-06 3.23183e-05 DU -2.04408e-05 0.00116563 DUDX -1.32199 5.27455 64.6441 PRESSURE: 1735 0 0 0 0 0 0 0 0 0 GPRESSURE: 1735 0 0 0 0 0 0 0 0 0 ENERGY: 1735 121.7461 1303.6128 2916.7423 486.5909 -37.1397 -1415.7268 0.0000 25377.5400 0.0000 28753.3657 0.0000 28753.3657 28753.3657 0.0000 LINE MINIMIZER BRACKET: DX 8.6353e-07 3.23183e-05 DU -5.97066e-05 0.00116563 DUDX 3.68822 5.27455 64.6441 PRESSURE: 1736 0 0 0 0 0 0 0 0 0 GPRESSURE: 1736 0 0 0 0 0 0 0 0 0 ENERGY: 1736 121.7461 1303.6121 2916.7426 486.5913 -37.1397 -1415.7266 0.0000 25377.5399 0.0000 28753.3656 0.0000 28753.3656 28753.3656 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 724.294 TO 0.724294 PRESSURE: 1737 0 0 0 0 0 0 0 0 0 GPRESSURE: 1737 0 0 0 0 0 0 0 0 0 ENERGY: 1737 123.8986 1302.1036 2922.9593 488.1047 -37.1136 -1414.3229 0.0000 25377.2602 0.0000 28762.8900 0.0000 28762.8900 28762.8900 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00389518 DU 0 9.52441 DUDX -724.294 -724.294 5627.64 PRESSURE: 1738 0 0 0 0 0 0 0 0 0 GPRESSURE: 1738 0 0 0 0 0 0 0 0 0 ENERGY: 1738 121.7030 1303.2393 2916.7942 486.6970 -37.1367 -1415.5977 0.0000 25377.5049 0.0000 28753.2041 0.0000 28753.2041 28753.2041 0.0000 LINE MINIMIZER BRACKET: DX 0.000445068 0.00345012 DU -0.161528 9.68593 DUDX -724.294 -1.53619 5627.64 PRESSURE: 1739 0 0 0 0 0 0 0 0 0 GPRESSURE: 1739 0 0 0 0 0 0 0 0 0 ENERGY: 1739 121.7207 1302.9858 2916.9511 486.7908 -37.1344 -1415.4921 0.0000 25377.4784 0.0000 28753.3003 0.0000 28753.3003 28753.3003 0.0000 LINE MINIMIZER BRACKET: DX 0.000445068 0.000345012 DU -0.161528 0.0961959 DUDX -724.294 -1.53619 558.939 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 121.7028 1303.2126 2916.8053 486.7059 -37.1365 -1415.5873 0.0000 25377.5022 0.0000 28753.2050 0.0000 28753.2050 28753.2050 0.0000 LINE MINIMIZER BRACKET: DX 0.000445068 3.45012e-05 DU -0.161528 0.000912246 DUDX -724.294 -1.53619 54.5013 PRESSURE: 1741 0 0 0 0 0 0 0 0 0 GPRESSURE: 1741 0 0 0 0 0 0 0 0 0 ENERGY: 1741 121.7030 1303.2367 2916.7953 486.6978 -37.1367 -1415.5966 0.0000 25377.5046 0.0000 28753.2041 0.0000 28753.2041 28753.2041 0.0000 LINE MINIMIZER BRACKET: DX 3.45012e-06 3.1051e-05 DU -1.02523e-05 0.000922498 DUDX -1.53619 4.06751 54.5013 PRESSURE: 1742 0 0 0 0 0 0 0 0 0 GPRESSURE: 1742 0 0 0 0 0 0 0 0 0 ENERGY: 1742 121.7030 1303.2374 2916.7950 486.6976 -37.1367 -1415.5969 0.0000 25377.5048 0.0000 28753.2041 0.0000 28753.2041 28753.2041 0.0000 LINE MINIMIZER BRACKET: DX 9.96818e-07 3.1051e-05 DU -3.68082e-05 0.000922498 DUDX 2.4485 4.06751 54.5013 PRESSURE: 1743 0 0 0 0 0 0 0 0 0 GPRESSURE: 1743 0 0 0 0 0 0 0 0 0 ENERGY: 1743 121.7030 1303.2367 2916.7953 486.6978 -37.1367 -1415.5966 0.0000 25377.5046 0.0000 28753.2041 0.0000 28753.2041 28753.2041 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 787.271 TO 0.787271 PRESSURE: 1744 0 0 0 0 0 0 0 0 0 GPRESSURE: 1744 0 0 0 0 0 0 0 0 0 ENERGY: 1744 123.6880 1301.8275 2920.9390 489.0734 -37.1091 -1415.1042 0.0000 25377.1435 0.0000 28760.4581 0.0000 28760.4581 28760.4581 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034099 DU 0 7.25396 DUDX -787.271 -787.271 5055.17 PRESSURE: 1745 0 0 0 0 0 0 0 0 0 GPRESSURE: 1745 0 0 0 0 0 0 0 0 0 ENERGY: 1745 121.6952 1302.8269 2916.7875 486.9560 -37.1329 -1415.5627 0.0000 25377.4525 0.0000 28753.0224 0.0000 28753.0224 28753.0224 0.0000 LINE MINIMIZER BRACKET: DX 0.000460529 0.00294937 DU -0.181673 7.43564 DUDX -787.271 -1.70034 5055.17 PRESSURE: 1746 0 0 0 0 0 0 0 0 0 GPRESSURE: 1746 0 0 0 0 0 0 0 0 0 ENERGY: 1746 121.7352 1302.6002 2916.8756 487.1316 -37.1305 -1415.5356 0.0000 25377.4197 0.0000 28753.0962 0.0000 28753.0962 28753.0962 0.0000 LINE MINIMIZER BRACKET: DX 0.000460529 0.000294937 DU -0.181673 0.0737687 DUDX -787.271 -1.70034 501.563 PRESSURE: 1747 0 0 0 0 0 0 0 0 0 GPRESSURE: 1747 0 0 0 0 0 0 0 0 0 ENERGY: 1747 121.6976 1302.8030 2916.7931 486.9732 -37.1327 -1415.5602 0.0000 25377.4492 0.0000 28753.0231 0.0000 28753.0231 28753.0231 0.0000 LINE MINIMIZER BRACKET: DX 0.000460529 2.94937e-05 DU -0.181673 0.000710715 DUDX -787.271 -1.70034 48.6174 PRESSURE: 1748 0 0 0 0 0 0 0 0 0 GPRESSURE: 1748 0 0 0 0 0 0 0 0 0 ENERGY: 1748 121.6954 1302.8245 2916.7880 486.9577 -37.1329 -1415.5624 0.0000 25377.4522 0.0000 28753.0225 0.0000 28753.0225 28753.0225 0.0000 LINE MINIMIZER BRACKET: DX 0.000460529 2.94937e-06 DU -0.181673 3.84003e-05 DUDX -787.271 -1.70034 3.33139 PRESSURE: 1749 0 0 0 0 0 0 0 0 0 GPRESSURE: 1749 0 0 0 0 0 0 0 0 0 ENERGY: 1749 121.6952 1302.8266 2916.7876 486.9561 -37.1329 -1415.5626 0.0000 25377.4525 0.0000 28753.0225 0.0000 28753.0225 28753.0225 0.0000 LINE MINIMIZER BRACKET: DX 0.000460529 2.94937e-07 DU -0.181673 6.4102e-05 DUDX -787.271 -1.70034 -1.19716 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 121.6952 1302.8269 2916.7875 486.9560 -37.1329 -1415.5627 0.0000 25377.4525 0.0000 28753.0224 0.0000 28753.0224 28753.0224 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 789.756 TO 0.789756 PRESSURE: 1751 0 0 0 0 0 0 0 0 0 GPRESSURE: 1751 0 0 0 0 0 0 0 0 0 ENERGY: 1751 123.8862 1301.4330 2922.9189 487.8367 -37.1304 -1414.5626 0.0000 25377.1070 0.0000 28761.4889 0.0000 28761.4889 28761.4889 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00328907 DU 0 8.46647 DUDX -789.756 -789.756 5956.1 PRESSURE: 1752 0 0 0 0 0 0 0 0 0 GPRESSURE: 1752 0 0 0 0 0 0 0 0 0 ENERGY: 1752 121.7039 1302.4935 2916.8719 486.9962 -37.1326 -1415.4724 0.0000 25377.4090 0.0000 28752.8695 0.0000 28752.8695 28752.8695 0.0000 LINE MINIMIZER BRACKET: DX 0.000386096 0.00290297 DU -0.152933 8.6194 DUDX -789.756 -2.443 5956.1 PRESSURE: 1753 0 0 0 0 0 0 0 0 0 GPRESSURE: 1753 0 0 0 0 0 0 0 0 0 ENERGY: 1753 121.7535 1302.2724 2917.0467 487.0375 -37.1324 -1415.3997 0.0000 25377.3768 0.0000 28752.9548 0.0000 28752.9548 28752.9548 0.0000 LINE MINIMIZER BRACKET: DX 0.000386096 0.000290297 DU -0.152933 0.085273 DUDX -789.756 -2.443 589.932 PRESSURE: 1754 0 0 0 0 0 0 0 0 0 GPRESSURE: 1754 0 0 0 0 0 0 0 0 0 ENERGY: 1754 121.7072 1302.4703 2916.8851 486.9999 -37.1326 -1415.4653 0.0000 25377.4057 0.0000 28752.8703 0.0000 28752.8703 28752.8703 0.0000 LINE MINIMIZER BRACKET: DX 0.000386096 2.90297e-05 DU -0.152933 0.000785388 DUDX -789.756 -2.443 56.7761 PRESSURE: 1755 0 0 0 0 0 0 0 0 0 GPRESSURE: 1755 0 0 0 0 0 0 0 0 0 ENERGY: 1755 121.7042 1302.4912 2916.8732 486.9965 -37.1326 -1415.4717 0.0000 25377.4087 0.0000 28752.8696 0.0000 28752.8696 28752.8696 0.0000 LINE MINIMIZER BRACKET: DX 0.000386096 2.90297e-06 DU -0.152933 8.79413e-05 DUDX -789.756 -2.443 3.47876 PRESSURE: 1756 0 0 0 0 0 0 0 0 0 GPRESSURE: 1756 0 0 0 0 0 0 0 0 0 ENERGY: 1756 121.7039 1302.4933 2916.8720 486.9962 -37.1326 -1415.4723 0.0000 25377.4089 0.0000 28752.8695 0.0000 28752.8695 28752.8695 0.0000 LINE MINIMIZER BRACKET: DX 0.000386096 2.90297e-07 DU -0.152933 9.28621e-06 DUDX -789.756 -2.443 -1.85079 PRESSURE: 1757 0 0 0 0 0 0 0 0 0 GPRESSURE: 1757 0 0 0 0 0 0 0 0 0 ENERGY: 1757 121.7039 1302.4935 2916.8719 486.9962 -37.1326 -1415.4724 0.0000 25377.4090 0.0000 28752.8695 0.0000 28752.8695 28752.8695 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 724.493 TO 0.724493 PRESSURE: 1758 0 0 0 0 0 0 0 0 0 GPRESSURE: 1758 0 0 0 0 0 0 0 0 0 ENERGY: 1758 123.3242 1304.5161 2921.1239 486.0472 -37.1394 -1414.4905 0.0000 25377.1322 0.0000 28760.5138 0.0000 28760.5138 28760.5138 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0034514 DU 0 7.64429 DUDX -724.493 -724.493 5176.83 PRESSURE: 1759 0 0 0 0 0 0 0 0 0 GPRESSURE: 1759 0 0 0 0 0 0 0 0 0 ENERGY: 1759 121.6307 1302.5765 2916.8294 486.8171 -37.1334 -1415.3774 0.0000 25377.3718 0.0000 28752.7146 0.0000 28752.7146 28752.7146 0.0000 LINE MINIMIZER BRACKET: DX 0.000425354 0.00302604 DU -0.154842 7.79913 DUDX -724.493 -3.49359 5176.83 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 121.6246 1302.6639 2916.8961 486.7003 -37.1340 -1415.3053 0.0000 25377.3458 0.0000 28752.7913 0.0000 28752.7913 28752.7913 0.0000 LINE MINIMIZER BRACKET: DX 0.000425354 0.000302604 DU -0.154842 0.0766527 DUDX -724.493 -3.49359 510.126 PRESSURE: 1761 0 0 0 0 0 0 0 0 0 GPRESSURE: 1761 0 0 0 0 0 0 0 0 0 ENERGY: 1761 121.6284 1302.5842 2916.8324 486.8050 -37.1335 -1415.3703 0.0000 25377.3692 0.0000 28752.7153 0.0000 28752.7153 28752.7153 0.0000 LINE MINIMIZER BRACKET: DX 0.000425354 3.02604e-05 DU -0.154842 0.000708609 DUDX -724.493 -3.49359 47.8402 PRESSURE: 1762 0 0 0 0 0 0 0 0 0 GPRESSURE: 1762 0 0 0 0 0 0 0 0 0 ENERGY: 1762 121.6304 1302.5773 2916.8297 486.8158 -37.1334 -1415.3767 0.0000 25377.3715 0.0000 28752.7146 0.0000 28752.7146 28752.7146 0.0000 LINE MINIMIZER BRACKET: DX 3.02604e-06 2.72344e-05 DU -3.3565e-05 0.000742174 DUDX -3.49359 1.6395 47.8402 PRESSURE: 1763 0 0 0 0 0 0 0 0 0 GPRESSURE: 1763 0 0 0 0 0 0 0 0 0 ENERGY: 1763 121.6305 1302.5772 2916.8296 486.8160 -37.1334 -1415.3767 0.0000 25377.3714 0.0000 28752.7145 0.0000 28752.7145 28752.7145 0.0000 LINE MINIMIZER BRACKET: DX 2.72344e-06 3.02604e-07 DU -0.000111646 7.80809e-05 DUDX -3.49359 1.1262 1.6395 PRESSURE: 1764 0 0 0 0 0 0 0 0 0 GPRESSURE: 1764 0 0 0 0 0 0 0 0 0 ENERGY: 1764 121.6305 1302.5771 2916.8296 486.8161 -37.1334 -1415.3768 0.0000 25377.3715 0.0000 28752.7146 0.0000 28752.7146 28752.7146 0.0000 LINE MINIMIZER BRACKET: DX 2.72344e-07 3.02604e-07 DU -0.000112226 7.80809e-05 DUDX 0.664214 1.1262 1.6395 PRESSURE: 1765 0 0 0 0 0 0 0 0 0 GPRESSURE: 1765 0 0 0 0 0 0 0 0 0 ENERGY: 1765 121.6305 1302.5772 2916.8296 486.8160 -37.1334 -1415.3767 0.0000 25377.3714 0.0000 28752.7145 0.0000 28752.7145 28752.7145 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 722.406 TO 0.722406 PRESSURE: 1766 0 0 0 0 0 0 0 0 0 GPRESSURE: 1766 0 0 0 0 0 0 0 0 0 ENERGY: 1766 122.5406 1304.5963 2920.6762 487.2511 -37.1253 -1415.1318 0.0000 25377.0772 0.0000 28759.8843 0.0000 28759.8843 28759.8843 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332141 DU 0 7.16981 DUDX -722.406 -722.406 5055.81 PRESSURE: 1767 0 0 0 0 0 0 0 0 0 GPRESSURE: 1767 0 0 0 0 0 0 0 0 0 ENERGY: 1767 121.5117 1302.6565 2916.7565 486.8135 -37.1324 -1415.3735 0.0000 25377.3315 0.0000 28752.5638 0.0000 28752.5638 28752.5638 0.0000 LINE MINIMIZER BRACKET: DX 0.000416409 0.002905 DU -0.150763 7.32058 DUDX -722.406 -2.34987 5055.81 PRESSURE: 1768 0 0 0 0 0 0 0 0 0 GPRESSURE: 1768 0 0 0 0 0 0 0 0 0 ENERGY: 1768 121.4677 1302.7412 2916.8000 486.8214 -37.1317 -1415.3666 0.0000 25377.3042 0.0000 28752.6361 0.0000 28752.6361 28752.6361 0.0000 LINE MINIMIZER BRACKET: DX 0.000416409 0.0002905 DU -0.150763 0.0723552 DUDX -722.406 -2.34987 500.406 PRESSURE: 1769 0 0 0 0 0 0 0 0 0 GPRESSURE: 1769 0 0 0 0 0 0 0 0 0 ENERGY: 1769 121.5059 1302.6639 2916.7574 486.8139 -37.1323 -1415.3730 0.0000 25377.3287 0.0000 28752.5644 0.0000 28752.5644 28752.5644 0.0000 LINE MINIMIZER BRACKET: DX 0.000416409 2.905e-05 DU -0.150763 0.000625064 DUDX -722.406 -2.34987 47.9077 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 121.5111 1302.6572 2916.7566 486.8135 -37.1324 -1415.3734 0.0000 25377.3313 0.0000 28752.5638 0.0000 28752.5638 28752.5638 0.0000 LINE MINIMIZER BRACKET: DX 0.000416409 2.905e-06 DU -0.150763 2.62596e-05 DUDX -722.406 -2.34987 2.67569 PRESSURE: 1771 0 0 0 0 0 0 0 0 0 GPRESSURE: 1771 0 0 0 0 0 0 0 0 0 ENERGY: 1771 121.5116 1302.6565 2916.7565 486.8135 -37.1324 -1415.3735 0.0000 25377.3315 0.0000 28752.5638 0.0000 28752.5638 28752.5638 0.0000 LINE MINIMIZER BRACKET: DX 0.000416409 2.99684e-07 DU -0.150763 9.38355e-06 DUDX -722.406 -2.34987 -1.83145 PRESSURE: 1772 0 0 0 0 0 0 0 0 0 GPRESSURE: 1772 0 0 0 0 0 0 0 0 0 ENERGY: 1772 121.5117 1302.6565 2916.7565 486.8135 -37.1324 -1415.3735 0.0000 25377.3315 0.0000 28752.5638 0.0000 28752.5638 28752.5638 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 749.763 TO 0.749763 PRESSURE: 1773 0 0 0 0 0 0 0 0 0 GPRESSURE: 1773 0 0 0 0 0 0 0 0 0 ENERGY: 1773 121.9579 1306.5382 2921.6306 485.0760 -37.1275 -1415.1197 0.0000 25377.0401 0.0000 28759.9956 0.0000 28759.9956 28759.9956 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00311008 DU 0 7.43188 DUDX -749.763 -749.763 5541.37 PRESSURE: 1774 0 0 0 0 0 0 0 0 0 GPRESSURE: 1774 0 0 0 0 0 0 0 0 0 ENERGY: 1774 121.3609 1302.9499 2916.7725 486.5492 -37.1318 -1415.3702 0.0000 25377.2938 0.0000 28752.4243 0.0000 28752.4243 28752.4243 0.0000 LINE MINIMIZER BRACKET: DX 0.000371384 0.0027387 DU -0.13947 7.57135 DUDX -749.763 -1.35729 5541.37 PRESSURE: 1775 0 0 0 0 0 0 0 0 0 GPRESSURE: 1775 0 0 0 0 0 0 0 0 0 ENERGY: 1775 121.2849 1303.1958 2916.8827 486.3642 -37.1314 -1415.3631 0.0000 25377.2664 0.0000 28752.4995 0.0000 28752.4995 28752.4995 0.0000 LINE MINIMIZER BRACKET: DX 0.000371384 0.00027387 DU -0.13947 0.0751786 DUDX -749.763 -1.35729 550.651 PRESSURE: 1776 0 0 0 0 0 0 0 0 0 GPRESSURE: 1776 0 0 0 0 0 0 0 0 0 ENERGY: 1776 121.3520 1302.9734 2916.7798 486.5303 -37.1318 -1415.3697 0.0000 25377.2910 0.0000 28752.4250 0.0000 28752.4250 28752.4250 0.0000 LINE MINIMIZER BRACKET: DX 0.000371384 2.7387e-05 DU -0.13947 0.000671592 DUDX -749.763 -1.35729 53.8373 PRESSURE: 1777 0 0 0 0 0 0 0 0 0 GPRESSURE: 1777 0 0 0 0 0 0 0 0 0 ENERGY: 1777 121.3600 1302.9522 2916.7732 486.5473 -37.1318 -1415.3701 0.0000 25377.2935 0.0000 28752.4243 0.0000 28752.4243 28752.4243 0.0000 LINE MINIMIZER BRACKET: DX 2.7387e-06 2.46483e-05 DU -7.09117e-06 0.000678683 DUDX -1.35729 4.1622 53.8373 PRESSURE: 1778 0 0 0 0 0 0 0 0 0 GPRESSURE: 1778 0 0 0 0 0 0 0 0 0 ENERGY: 1778 121.3603 1302.9515 2916.7730 486.5479 -37.1318 -1415.3702 0.0000 25377.2935 0.0000 28752.4242 0.0000 28752.4242 28752.4242 0.0000 LINE MINIMIZER BRACKET: DX 1.89451e-06 8.4419e-07 DU -8.01126e-05 7.30214e-05 DUDX -1.35729 2.46084 4.1622 PRESSURE: 1779 0 0 0 0 0 0 0 0 0 GPRESSURE: 1779 0 0 0 0 0 0 0 0 0 ENERGY: 1779 121.3604 1302.9513 2916.7730 486.5480 -37.1318 -1415.3702 0.0000 25377.2935 0.0000 28752.4242 0.0000 28752.4242 28752.4242 0.0000 LINE MINIMIZER BRACKET: DX 1.70506e-06 1.89451e-07 DU -9.36332e-05 1.35206e-05 DUDX -1.35729 2.07907 2.46084 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 121.3604 1302.9512 2916.7729 486.5481 -37.1318 -1415.3702 0.0000 25377.2936 0.0000 28752.4243 0.0000 28752.4243 28752.4243 0.0000 LINE MINIMIZER BRACKET: DX 1.70506e-07 1.89451e-07 DU -5.14316e-05 1.35206e-05 DUDX 1.73542 2.07907 2.46084 PRESSURE: 1781 0 0 0 0 0 0 0 0 0 GPRESSURE: 1781 0 0 0 0 0 0 0 0 0 ENERGY: 1781 121.3604 1302.9513 2916.7730 486.5480 -37.1318 -1415.3702 0.0000 25377.2935 0.0000 28752.4242 0.0000 28752.4242 28752.4242 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 677.247 TO 0.677247 PRESSURE: 1782 0 0 0 0 0 0 0 0 0 GPRESSURE: 1782 0 0 0 0 0 0 0 0 0 ENERGY: 1782 122.2458 1306.2969 2919.6019 485.6629 -37.1309 -1414.9089 0.0000 25377.0043 0.0000 28758.7721 0.0000 28758.7721 28758.7721 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330728 DU 0 6.34786 DUDX -677.247 -677.247 4513.63 PRESSURE: 1783 0 0 0 0 0 0 0 0 0 GPRESSURE: 1783 0 0 0 0 0 0 0 0 0 ENERGY: 1783 121.2243 1303.2068 2916.6796 486.3844 -37.1317 -1415.3375 0.0000 25377.2527 0.0000 28752.2786 0.0000 28752.2786 28752.2786 0.0000 LINE MINIMIZER BRACKET: DX 0.000431303 0.00287598 DU -0.1456 6.49346 DUDX -677.247 1.48112 4513.63 PRESSURE: 1784 0 0 0 0 0 0 0 0 0 GPRESSURE: 1784 0 0 0 0 0 0 0 0 0 ENERGY: 1784 121.2345 1303.1788 2916.6827 486.4001 -37.1317 -1415.3411 0.0000 25377.2567 0.0000 28752.2799 0.0000 28752.2799 28752.2799 0.0000 LINE MINIMIZER BRACKET: DX 4.31303e-05 0.00287598 DU -0.00134609 6.49346 DUDX -66.3365 1.48112 4513.63 PRESSURE: 1785 0 0 0 0 0 0 0 0 0 GPRESSURE: 1785 0 0 0 0 0 0 0 0 0 ENERGY: 1785 121.2253 1303.2040 2916.6799 486.3859 -37.1317 -1415.3379 0.0000 25377.2530 0.0000 28752.2785 0.0000 28752.2785 28752.2785 0.0000 LINE MINIMIZER BRACKET: DX 3.88173e-05 4.31303e-06 DU -0.0014324 8.63094e-05 DUDX -66.3365 -5.30013 1.48112 PRESSURE: 1786 0 0 0 0 0 0 0 0 0 GPRESSURE: 1786 0 0 0 0 0 0 0 0 0 ENERGY: 1786 121.2252 1303.2043 2916.6798 486.3858 -37.1317 -1415.3378 0.0000 25377.2530 0.0000 28752.2786 0.0000 28752.2786 28752.2786 0.0000 LINE MINIMIZER BRACKET: DX 3.88173e-05 4.51567e-07 DU -0.0014324 5.71302e-05 DUDX -66.3365 -5.30013 -4.59013 PRESSURE: 1787 0 0 0 0 0 0 0 0 0 GPRESSURE: 1787 0 0 0 0 0 0 0 0 0 ENERGY: 1787 121.2253 1303.2040 2916.6799 486.3859 -37.1317 -1415.3379 0.0000 25377.2530 0.0000 28752.2785 0.0000 28752.2785 28752.2785 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 567.269 TO 0.567269 PRESSURE: 1788 0 0 0 0 0 0 0 0 0 GPRESSURE: 1788 0 0 0 0 0 0 0 0 0 ENERGY: 1788 123.4444 1305.4984 2923.1486 484.5994 -37.1445 -1414.3690 0.0000 25376.9871 0.0000 28762.1643 0.0000 28762.1643 28762.1643 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0038437 DU 0 9.88577 DUDX -567.269 -567.269 5708.72 PRESSURE: 1789 0 0 0 0 0 0 0 0 0 GPRESSURE: 1789 0 0 0 0 0 0 0 0 0 ENERGY: 1789 121.2247 1303.2848 2916.6982 486.1459 -37.1330 -1415.2632 0.0000 25377.2240 0.0000 28752.1815 0.0000 28752.1815 28752.1815 0.0000 LINE MINIMIZER BRACKET: DX 0.00038437 0.00345933 DU -0.0970183 9.98279 DUDX -567.269 61.7121 5708.72 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 121.2225 1303.2752 2916.6901 486.1693 -37.1329 -1415.2709 0.0000 25377.2269 0.0000 28752.1803 0.0000 28752.1803 28752.1803 0.0000 LINE MINIMIZER BRACKET: DX 0.000345933 3.8437e-05 DU -0.0981892 0.0011709 DUDX -567.269 -1.1555 61.7121 PRESSURE: 1791 0 0 0 0 0 0 0 0 0 GPRESSURE: 1791 0 0 0 0 0 0 0 0 0 ENERGY: 1791 121.2227 1303.2762 2916.6909 486.1669 -37.1329 -1415.2701 0.0000 25377.2266 0.0000 28752.1803 0.0000 28752.1803 28752.1803 0.0000 LINE MINIMIZER BRACKET: DX 3.8437e-06 3.45933e-05 DU -1.18522e-05 0.00118276 DUDX -1.1555 5.13159 61.7121 PRESSURE: 1792 0 0 0 0 0 0 0 0 0 GPRESSURE: 1792 0 0 0 0 0 0 0 0 0 ENERGY: 1792 121.2227 1303.2759 2916.6906 486.1677 -37.1329 -1415.2704 0.0000 25377.2266 0.0000 28752.1803 0.0000 28752.1803 28752.1803 0.0000 LINE MINIMIZER BRACKET: DX 2.64321e-06 1.20049e-06 DU -4.82068e-05 3.63546e-05 DUDX -1.1555 3.16799 5.13159 PRESSURE: 1793 0 0 0 0 0 0 0 0 0 GPRESSURE: 1793 0 0 0 0 0 0 0 0 0 ENERGY: 1793 121.2227 1303.2758 2916.6906 486.1678 -37.1329 -1415.2704 0.0000 25377.2266 0.0000 28752.1803 0.0000 28752.1803 28752.1803 0.0000 LINE MINIMIZER BRACKET: DX 2.37889e-06 2.64321e-07 DU -6.55237e-05 1.73169e-05 DUDX -1.1555 2.73564 3.16799 PRESSURE: 1794 0 0 0 0 0 0 0 0 0 GPRESSURE: 1794 0 0 0 0 0 0 0 0 0 ENERGY: 1794 121.2226 1303.2757 2916.6905 486.1680 -37.1329 -1415.2705 0.0000 25377.2267 0.0000 28752.1803 0.0000 28752.1803 28752.1803 0.0000 LINE MINIMIZER BRACKET: DX 2.37889e-07 2.64321e-07 DU -1.36947e-05 1.73169e-05 DUDX 2.34651 2.73564 3.16799 PRESSURE: 1795 0 0 0 0 0 0 0 0 0 GPRESSURE: 1795 0 0 0 0 0 0 0 0 0 ENERGY: 1795 121.2227 1303.2758 2916.6906 486.1678 -37.1329 -1415.2704 0.0000 25377.2266 0.0000 28752.1803 0.0000 28752.1803 28752.1803 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 469.085 TO 0.469085 PRESSURE: 1796 0 0 0 0 0 0 0 0 0 GPRESSURE: 1796 0 0 0 0 0 0 0 0 0 ENERGY: 1796 124.3430 1306.4858 2920.8535 484.2772 -37.1315 -1415.0927 0.0000 25376.9882 0.0000 28760.7235 0.0000 28760.7235 28760.7235 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00439966 DU 0 8.54319 DUDX -469.085 -469.085 4352.66 PRESSURE: 1797 0 0 0 0 0 0 0 0 0 GPRESSURE: 1797 0 0 0 0 0 0 0 0 0 ENERGY: 1797 121.2721 1303.4439 2916.6413 485.9293 -37.1327 -1415.2741 0.0000 25377.2003 0.0000 28752.0801 0.0000 28752.0801 28752.0801 0.0000 LINE MINIMIZER BRACKET: DX 0.000439966 0.0039597 DU -0.100155 8.64335 DUDX -469.085 13.7141 4352.66 PRESSURE: 1798 0 0 0 0 0 0 0 0 0 GPRESSURE: 1798 0 0 0 0 0 0 0 0 0 ENERGY: 1798 121.2645 1303.4256 2916.6416 485.9526 -37.1327 -1415.2739 0.0000 25377.2029 0.0000 28752.0805 0.0000 28752.0805 28752.0805 0.0000 LINE MINIMIZER BRACKET: DX 4.39966e-05 0.0039597 DU -0.000432014 8.64335 DUDX -34.5455 13.7141 4352.66 PRESSURE: 1799 0 0 0 0 0 0 0 0 0 GPRESSURE: 1799 0 0 0 0 0 0 0 0 0 ENERGY: 1799 121.2698 1303.4386 2916.6413 485.9361 -37.1327 -1415.2741 0.0000 25377.2011 0.0000 28752.0800 0.0000 28752.0800 28752.0800 0.0000 LINE MINIMIZER BRACKET: DX 3.11771e-05 1.28195e-05 DU -0.000513802 8.1788e-05 DUDX -34.5455 -0.347155 13.7141 LINE MINIMIZER REDUCING GRADIENT FROM 463.652 TO 0.463652 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 123.7175 1304.8021 2921.3667 485.0924 -37.1218 -1415.0637 0.0000 25377.1213 0.0000 28759.9144 0.0000 28759.9144 28759.9144 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00429225 DU 0 7.83441 DUDX -463.652 -463.652 4123.32 PRESSURE: 1801 0 0 0 0 0 0 0 0 0 GPRESSURE: 1801 0 0 0 0 0 0 0 0 0 ENERGY: 1801 121.3253 1303.4339 2916.6338 485.8011 -37.1316 -1415.2739 0.0000 25377.1905 0.0000 28751.9790 0.0000 28751.9790 28751.9790 0.0000 LINE MINIMIZER BRACKET: DX 0.000434731 0.00385752 DU -0.100977 7.93539 DUDX -463.652 -0.948373 4123.32 PRESSURE: 1802 0 0 0 0 0 0 0 0 0 GPRESSURE: 1802 0 0 0 0 0 0 0 0 0 ENERGY: 1802 121.4105 1303.4568 2916.7189 485.6906 -37.1307 -1415.2698 0.0000 25377.1816 0.0000 28752.0579 0.0000 28752.0579 28752.0579 0.0000 LINE MINIMIZER BRACKET: DX 0.000434731 0.000385752 DU -0.100977 0.0788618 DUDX -463.652 -0.948373 409.736 PRESSURE: 1803 0 0 0 0 0 0 0 0 0 GPRESSURE: 1803 0 0 0 0 0 0 0 0 0 ENERGY: 1803 121.3323 1303.4351 2916.6384 485.7896 -37.1315 -1415.2737 0.0000 25377.1895 0.0000 28751.9798 0.0000 28751.9798 28751.9798 0.0000 LINE MINIMIZER BRACKET: DX 0.000434731 3.85752e-05 DU -0.100977 0.000705487 DUDX -463.652 -0.948373 40.1139 PRESSURE: 1804 0 0 0 0 0 0 0 0 0 GPRESSURE: 1804 0 0 0 0 0 0 0 0 0 ENERGY: 1804 121.3259 1303.4341 2916.6342 485.7999 -37.1316 -1415.2739 0.0000 25377.1904 0.0000 28751.9791 0.0000 28751.9791 28751.9791 0.0000 LINE MINIMIZER BRACKET: DX 0.000434731 3.85752e-06 DU -0.100977 9.54414e-06 DUDX -463.652 -0.948373 3.15779 PRESSURE: 1805 0 0 0 0 0 0 0 0 0 GPRESSURE: 1805 0 0 0 0 0 0 0 0 0 ENERGY: 1805 121.3254 1303.4340 2916.6339 485.8009 -37.1316 -1415.2739 0.0000 25377.1905 0.0000 28751.9790 0.0000 28751.9790 28751.9790 0.0000 LINE MINIMIZER BRACKET: DX 5.34452e-07 3.32306e-06 DU -1.40461e-06 1.09487e-05 DUDX -0.948373 -0.379499 3.15779 LINE MINIMIZER REDUCING GRADIENT FROM 523.486 TO 0.523486 PRESSURE: 1806 0 0 0 0 0 0 0 0 0 GPRESSURE: 1806 0 0 0 0 0 0 0 0 0 ENERGY: 1806 123.4438 1305.2757 2919.8078 485.0732 -37.1164 -1415.6631 0.0000 25377.2243 0.0000 28758.0453 0.0000 28758.0453 28758.0453 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00366794 DU 0 6.06629 DUDX -523.486 -523.486 3847.26 PRESSURE: 1807 0 0 0 0 0 0 0 0 0 GPRESSURE: 1807 0 0 0 0 0 0 0 0 0 ENERGY: 1807 121.3757 1303.4957 2916.6046 485.6676 -37.1298 -1415.3425 0.0000 25377.1917 0.0000 28751.8630 0.0000 28751.8630 28751.8630 0.0000 LINE MINIMIZER BRACKET: DX 0.000440929 0.00322701 DU -0.116006 6.18229 DUDX -523.486 -2.3918 3847.26 PRESSURE: 1808 0 0 0 0 0 0 0 0 0 GPRESSURE: 1808 0 0 0 0 0 0 0 0 0 ENERGY: 1808 121.4472 1303.5685 2916.6544 485.5780 -37.1285 -1415.3889 0.0000 25377.1931 0.0000 28751.9239 0.0000 28751.9239 28751.9239 0.0000 LINE MINIMIZER BRACKET: DX 0.000440929 0.000322701 DU -0.116006 0.0608506 DUDX -523.486 -2.3918 379.449 PRESSURE: 1809 0 0 0 0 0 0 0 0 0 GPRESSURE: 1809 0 0 0 0 0 0 0 0 0 ENERGY: 1809 121.3815 1303.5020 2916.6069 485.6584 -37.1297 -1415.3473 0.0000 25377.1919 0.0000 28751.8636 0.0000 28751.8636 28751.8636 0.0000 LINE MINIMIZER BRACKET: DX 0.000440929 3.22701e-05 DU -0.116006 0.000609792 DUDX -523.486 -2.3918 35.7727 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 121.3763 1303.4964 2916.6048 485.6667 -37.1298 -1415.3430 0.0000 25377.1917 0.0000 28751.8630 0.0000 28751.8630 28751.8630 0.0000 LINE MINIMIZER BRACKET: DX 0.000440929 3.22701e-06 DU -0.116006 1.42572e-08 DUDX -523.486 -2.3918 1.42444 LINE MINIMIZER REDUCING GRADIENT FROM 520.113 TO 0.520113 PRESSURE: 1811 0 0 0 0 0 0 0 0 0 GPRESSURE: 1811 0 0 0 0 0 0 0 0 0 ENERGY: 1811 123.7109 1306.1289 2919.6937 483.5442 -37.1146 -1415.4013 0.0000 25377.3200 0.0000 28757.8817 0.0000 28757.8817 28757.8817 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00356465 DU 0 6.0187 DUDX -520.113 -520.113 3913.7 PRESSURE: 1812 0 0 0 0 0 0 0 0 0 GPRESSURE: 1812 0 0 0 0 0 0 0 0 0 ENERGY: 1812 121.4582 1303.6642 2916.5543 485.3713 -37.1280 -1415.3707 0.0000 25377.2040 0.0000 28751.7533 0.0000 28751.7533 28751.7533 0.0000 LINE MINIMIZER BRACKET: DX 0.000419737 0.00314492 DU -0.109699 6.1284 DUDX -520.113 -2.49174 3913.7 PRESSURE: 1813 0 0 0 0 0 0 0 0 0 GPRESSURE: 1813 0 0 0 0 0 0 0 0 0 ENERGY: 1813 121.5528 1303.8147 2916.5889 485.1579 -37.1267 -1415.3878 0.0000 25377.2139 0.0000 28751.8137 0.0000 28751.8137 28751.8137 0.0000 LINE MINIMIZER BRACKET: DX 0.000419737 0.000314492 DU -0.109699 0.0603419 DUDX -520.113 -2.49174 385.848 PRESSURE: 1814 0 0 0 0 0 0 0 0 0 GPRESSURE: 1814 0 0 0 0 0 0 0 0 0 ENERGY: 1814 121.4664 1303.6783 2916.5550 485.3497 -37.1279 -1415.3725 0.0000 25377.2050 0.0000 28751.7539 0.0000 28751.7539 28751.7539 0.0000 LINE MINIMIZER BRACKET: DX 0.000419737 3.14492e-05 DU -0.109699 0.000565643 DUDX -520.113 -2.49174 36.3209 PRESSURE: 1815 0 0 0 0 0 0 0 0 0 GPRESSURE: 1815 0 0 0 0 0 0 0 0 0 ENERGY: 1815 121.4590 1303.6656 2916.5543 485.3691 -37.1280 -1415.3709 0.0000 25377.2042 0.0000 28751.7534 0.0000 28751.7534 28751.7534 0.0000 LINE MINIMIZER BRACKET: DX 0.000419737 3.14492e-06 DU -0.109699 4.92696e-05 DUDX -520.113 -2.49174 1.38935 PRESSURE: 1816 0 0 0 0 0 0 0 0 0 GPRESSURE: 1816 0 0 0 0 0 0 0 0 0 ENERGY: 1816 121.4583 1303.6643 2916.5543 485.3711 -37.1280 -1415.3707 0.0000 25377.2041 0.0000 28751.7534 0.0000 28751.7534 28751.7534 0.0000 LINE MINIMIZER BRACKET: DX 0.000419737 3.14492e-07 DU -0.109699 5.44713e-05 DUDX -520.113 -2.49174 -2.1036 PRESSURE: 1817 0 0 0 0 0 0 0 0 0 GPRESSURE: 1817 0 0 0 0 0 0 0 0 0 ENERGY: 1817 121.4582 1303.6642 2916.5543 485.3713 -37.1280 -1415.3707 0.0000 25377.2040 0.0000 28751.7533 0.0000 28751.7533 28751.7533 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 468.103 TO 0.468103 PRESSURE: 1818 0 0 0 0 0 0 0 0 0 GPRESSURE: 1818 0 0 0 0 0 0 0 0 0 ENERGY: 1818 124.1732 1304.8076 2920.1158 484.9528 -37.1067 -1416.2449 0.0000 25377.3469 0.0000 28758.0447 0.0000 28758.0447 28758.0447 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00386997 DU 0 6.29137 DUDX -468.103 -468.103 3727.3 PRESSURE: 1819 0 0 0 0 0 0 0 0 0 GPRESSURE: 1819 0 0 0 0 0 0 0 0 0 ENERGY: 1819 121.5583 1303.6551 2916.5505 485.2841 -37.1257 -1415.4878 0.0000 25377.2175 0.0000 28751.6519 0.0000 28751.6519 28751.6519 0.0000 LINE MINIMIZER BRACKET: DX 0.000432599 0.00343737 DU -0.101393 6.39276 DUDX -468.103 -0.812406 3727.3 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 121.6742 1303.6722 2916.6196 485.2220 -37.1238 -1415.5774 0.0000 25377.2286 0.0000 28751.7155 0.0000 28751.7155 28751.7155 0.0000 LINE MINIMIZER BRACKET: DX 0.000432599 0.000343737 DU -0.101393 0.0635339 DUDX -468.103 -0.812406 370.556 PRESSURE: 1821 0 0 0 0 0 0 0 0 0 GPRESSURE: 1821 0 0 0 0 0 0 0 0 0 ENERGY: 1821 121.5685 1303.6558 2916.5545 485.2776 -37.1255 -1415.4969 0.0000 25377.2186 0.0000 28751.6526 0.0000 28751.6526 28751.6526 0.0000 LINE MINIMIZER BRACKET: DX 0.000432599 3.43737e-05 DU -0.101393 0.000629927 DUDX -468.103 -0.812406 36.3204 PRESSURE: 1822 0 0 0 0 0 0 0 0 0 GPRESSURE: 1822 0 0 0 0 0 0 0 0 0 ENERGY: 1822 121.5593 1303.6551 2916.5509 485.2834 -37.1256 -1415.4887 0.0000 25377.2176 0.0000 28751.6520 0.0000 28751.6520 28751.6520 0.0000 LINE MINIMIZER BRACKET: DX 0.000432599 3.43737e-06 DU -0.101393 1.81907e-06 DUDX -468.103 -0.812406 2.90083 PRESSURE: 1823 0 0 0 0 0 0 0 0 0 GPRESSURE: 1823 0 0 0 0 0 0 0 0 0 ENERGY: 1823 121.5586 1303.6551 2916.5506 485.2839 -37.1256 -1415.4881 0.0000 25377.2175 0.0000 28751.6519 0.0000 28751.6519 28751.6519 0.0000 LINE MINIMIZER BRACKET: DX 1.04074e-06 2.39663e-06 DU -1.40834e-05 1.59025e-05 DUDX -0.812406 0.311866 2.90083 LINE MINIMIZER REDUCING GRADIENT FROM 458.014 TO 0.458014 PRESSURE: 1824 0 0 0 0 0 0 0 0 0 GPRESSURE: 1824 0 0 0 0 0 0 0 0 0 ENERGY: 1824 123.9265 1305.4099 2919.9419 483.7106 -37.1156 -1416.0055 0.0000 25377.4413 0.0000 28757.3092 0.0000 28757.3092 28757.3092 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00382305 DU 0 5.65723 DUDX -458.014 -458.014 3420.13 PRESSURE: 1825 0 0 0 0 0 0 0 0 0 GPRESSURE: 1825 0 0 0 0 0 0 0 0 0 ENERGY: 1825 121.6592 1303.7346 2916.5506 485.0563 -37.1245 -1415.5690 0.0000 25377.2413 0.0000 28751.5485 0.0000 28751.5485 28751.5485 0.0000 LINE MINIMIZER BRACKET: DX 0.000451807 0.00337124 DU -0.103419 5.76065 DUDX -458.014 0.137606 3420.13 LINE MINIMIZER REDUCING GRADIENT FROM 505.988 TO 0.505988 PRESSURE: 1826 0 0 0 0 0 0 0 0 0 GPRESSURE: 1826 0 0 0 0 0 0 0 0 0 ENERGY: 1826 123.5889 1303.4831 2919.7963 485.8722 -37.1267 -1416.7626 0.0000 25377.4666 0.0000 28756.3176 0.0000 28756.3176 28756.3176 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00338179 DU 0 4.76908 DUDX -505.988 -505.988 3330.83 PRESSURE: 1827 0 0 0 0 0 0 0 0 0 GPRESSURE: 1827 0 0 0 0 0 0 0 0 0 ENERGY: 1827 121.7280 1303.5680 2916.6193 485.1237 -37.1248 -1415.7469 0.0000 25377.2682 0.0000 28751.4355 0.0000 28751.4355 28751.4355 0.0000 LINE MINIMIZER BRACKET: DX 0.000446492 0.0029353 DU -0.112991 4.88207 DUDX -505.988 -0.183837 3330.83 LINE MINIMIZER REDUCING GRADIENT FROM 504.43 TO 0.50443 PRESSURE: 1828 0 0 0 0 0 0 0 0 0 GPRESSURE: 1828 0 0 0 0 0 0 0 0 0 ENERGY: 1828 123.2054 1304.0960 2919.4302 486.0003 -37.1338 -1416.5602 0.0000 25377.5023 0.0000 28756.5402 0.0000 28756.5402 28756.5402 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332315 DU 0 5.10463 DUDX -504.43 -504.43 3588.34 PRESSURE: 1829 0 0 0 0 0 0 0 0 0 GPRESSURE: 1829 0 0 0 0 0 0 0 0 0 ENERGY: 1829 121.7504 1303.5189 2916.5702 485.1894 -37.1259 -1415.8660 0.0000 25377.2946 0.0000 28751.3315 0.0000 28751.3315 28751.3315 0.0000 LINE MINIMIZER BRACKET: DX 0.000410754 0.0029124 DU -0.103978 5.2086 DUDX -504.43 -1.65702 3588.34 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 121.7933 1303.5036 2916.6031 485.2433 -37.1267 -1415.9473 0.0000 25377.3138 0.0000 28751.3831 0.0000 28751.3831 28751.3831 0.0000 LINE MINIMIZER BRACKET: DX 0.000410754 0.00029124 DU -0.103978 0.051534 DUDX -504.43 -1.65702 355.104 PRESSURE: 1831 0 0 0 0 0 0 0 0 0 GPRESSURE: 1831 0 0 0 0 0 0 0 0 0 ENERGY: 1831 121.7537 1303.5167 2916.5709 485.1945 -37.1260 -1415.8743 0.0000 25377.2965 0.0000 28751.3320 0.0000 28751.3320 28751.3320 0.0000 LINE MINIMIZER BRACKET: DX 0.000410754 2.9124e-05 DU -0.103978 0.000459156 DUDX -504.43 -1.65702 34.0071 PRESSURE: 1832 0 0 0 0 0 0 0 0 0 GPRESSURE: 1832 0 0 0 0 0 0 0 0 0 ENERGY: 1832 121.7507 1303.5187 2916.5702 485.1899 -37.1259 -1415.8669 0.0000 25377.2948 0.0000 28751.3316 0.0000 28751.3316 28751.3316 0.0000 LINE MINIMIZER BRACKET: DX 0.000410754 2.9124e-06 DU -0.103978 6.44416e-06 DUDX -504.43 -1.65702 1.90928 PRESSURE: 1833 0 0 0 0 0 0 0 0 0 GPRESSURE: 1833 0 0 0 0 0 0 0 0 0 ENERGY: 1833 121.7505 1303.5189 2916.5702 485.1895 -37.1259 -1415.8662 0.0000 25377.2947 0.0000 28751.3316 0.0000 28751.3316 28751.3316 0.0000 LINE MINIMIZER BRACKET: DX 0.000410754 6.23552e-07 DU -0.103978 3.21523e-05 DUDX -504.43 -1.65702 -0.89346 PRESSURE: 1834 0 0 0 0 0 0 0 0 0 GPRESSURE: 1834 0 0 0 0 0 0 0 0 0 ENERGY: 1834 121.7504 1303.5189 2916.5702 485.1894 -37.1259 -1415.8660 0.0000 25377.2946 0.0000 28751.3315 0.0000 28751.3315 28751.3315 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 488.214 TO 0.488214 PRESSURE: 1835 0 0 0 0 0 0 0 0 0 GPRESSURE: 1835 0 0 0 0 0 0 0 0 0 ENERGY: 1835 123.2629 1302.5596 2919.7827 487.1183 -37.1229 -1417.2639 0.0000 25377.4658 0.0000 28755.8025 0.0000 28755.8025 28755.8025 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00338435 DU 0 4.47095 DUDX -488.214 -488.214 3144.59 PRESSURE: 1836 0 0 0 0 0 0 0 0 0 GPRESSURE: 1836 0 0 0 0 0 0 0 0 0 ENERGY: 1836 121.7537 1303.2651 2916.6729 485.4125 -37.1255 -1416.0742 0.0000 25377.3150 0.0000 28751.2195 0.0000 28751.2195 28751.2195 0.0000 LINE MINIMIZER BRACKET: DX 0.000456614 0.00292773 DU -0.112052 4.583 DUDX -488.214 -2.36732 3144.59 PRESSURE: 1837 0 0 0 0 0 0 0 0 0 GPRESSURE: 1837 0 0 0 0 0 0 0 0 0 ENERGY: 1837 121.7880 1303.1227 2916.7931 485.5617 -37.1253 -1416.2044 0.0000 25377.3286 0.0000 28751.2645 0.0000 28751.2645 28751.2645 0.0000 LINE MINIMIZER BRACKET: DX 0.000456614 0.000292773 DU -0.112052 0.044992 DUDX -488.214 -2.36732 309.607 PRESSURE: 1838 0 0 0 0 0 0 0 0 0 GPRESSURE: 1838 0 0 0 0 0 0 0 0 0 ENERGY: 1838 121.7560 1303.2501 2916.6830 485.4272 -37.1255 -1416.0873 0.0000 25377.3164 0.0000 28751.2199 0.0000 28751.2199 28751.2199 0.0000 LINE MINIMIZER BRACKET: DX 0.000456614 2.92773e-05 DU -0.112052 0.00042086 DUDX -488.214 -2.36732 28.8125 PRESSURE: 1839 0 0 0 0 0 0 0 0 0 GPRESSURE: 1839 0 0 0 0 0 0 0 0 0 ENERGY: 1839 121.7539 1303.2636 2916.6739 485.4140 -37.1255 -1416.0755 0.0000 25377.3152 0.0000 28751.2195 0.0000 28751.2195 28751.2195 0.0000 LINE MINIMIZER BRACKET: DX 0.000456614 2.92773e-06 DU -0.112052 2.6291e-05 DUDX -488.214 -2.36732 0.750514 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 121.7537 1303.2649 2916.6730 485.4127 -37.1255 -1416.0743 0.0000 25377.3151 0.0000 28751.2195 0.0000 28751.2195 28751.2195 0.0000 LINE MINIMIZER BRACKET: DX 0.000456614 3.05397e-07 DU -0.112052 4.9861e-05 DUDX -488.214 -2.36732 -2.04205 PRESSURE: 1841 0 0 0 0 0 0 0 0 0 GPRESSURE: 1841 0 0 0 0 0 0 0 0 0 ENERGY: 1841 121.7537 1303.2651 2916.6729 485.4125 -37.1255 -1416.0742 0.0000 25377.3150 0.0000 28751.2195 0.0000 28751.2195 28751.2195 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 479.851 TO 0.479851 PRESSURE: 1842 0 0 0 0 0 0 0 0 0 GPRESSURE: 1842 0 0 0 0 0 0 0 0 0 ENERGY: 1842 122.9160 1303.6566 2920.0747 486.3475 -37.1363 -1417.2180 0.0000 25377.4883 0.0000 28756.1288 0.0000 28756.1288 28756.1288 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00341936 DU 0 4.90934 DUDX -479.851 -479.851 3361.96 PRESSURE: 1843 0 0 0 0 0 0 0 0 0 GPRESSURE: 1843 0 0 0 0 0 0 0 0 0 ENERGY: 1843 121.7367 1303.2045 2916.7136 485.4903 -37.1269 -1416.2361 0.0000 25377.3344 0.0000 28751.1165 0.0000 28751.1165 28751.1165 0.0000 LINE MINIMIZER BRACKET: DX 0.000428269 0.00299109 DU -0.103003 5.01234 DUDX -479.851 -1.51333 3361.96 PRESSURE: 1844 0 0 0 0 0 0 0 0 0 GPRESSURE: 1844 0 0 0 0 0 0 0 0 0 ENERGY: 1844 121.7519 1303.1808 2916.8075 485.5514 -37.1279 -1416.3459 0.0000 25377.3482 0.0000 28751.1660 0.0000 28751.1660 28751.1660 0.0000 LINE MINIMIZER BRACKET: DX 0.000428269 0.000299109 DU -0.103003 0.0494671 DUDX -479.851 -1.51333 332.811 PRESSURE: 1845 0 0 0 0 0 0 0 0 0 GPRESSURE: 1845 0 0 0 0 0 0 0 0 0 ENERGY: 1845 121.7372 1303.2014 2916.7206 485.4962 -37.1270 -1416.2472 0.0000 25377.3357 0.0000 28751.1169 0.0000 28751.1169 28751.1169 0.0000 LINE MINIMIZER BRACKET: DX 0.000428269 2.99109e-05 DU -0.103003 0.000426646 DUDX -479.851 -1.51333 31.9085 PRESSURE: 1846 0 0 0 0 0 0 0 0 0 GPRESSURE: 1846 0 0 0 0 0 0 0 0 0 ENERGY: 1846 121.7367 1303.2042 2916.7143 485.4909 -37.1269 -1416.2372 0.0000 25377.3344 0.0000 28751.1164 0.0000 28751.1164 28751.1164 0.0000 LINE MINIMIZER BRACKET: DX 2.99109e-06 2.69198e-05 DU -4.87405e-05 0.000475387 DUDX -1.51333 1.82877 31.9085 PRESSURE: 1847 0 0 0 0 0 0 0 0 0 GPRESSURE: 1847 0 0 0 0 0 0 0 0 0 ENERGY: 1847 121.7367 1303.2042 2916.7142 485.4909 -37.1269 -1416.2371 0.0000 25377.3344 0.0000 28751.1164 0.0000 28751.1164 28751.1164 0.0000 LINE MINIMIZER BRACKET: DX 2.69198e-06 2.99109e-07 DU -4.87732e-05 3.26581e-08 DUDX -1.51333 1.49453 1.82877 LINE MINIMIZER REDUCING GRADIENT FROM 512.318 TO 0.512318 PRESSURE: 1848 0 0 0 0 0 0 0 0 0 GPRESSURE: 1848 0 0 0 0 0 0 0 0 0 ENERGY: 1848 122.9078 1304.3006 2918.4291 487.0434 -37.1364 -1417.8016 0.0000 25377.4624 0.0000 28755.2054 0.0000 28755.2054 28755.2054 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00316516 DU 0 4.08896 DUDX -512.318 -512.318 3097.44 PRESSURE: 1849 0 0 0 0 0 0 0 0 0 GPRESSURE: 1849 0 0 0 0 0 0 0 0 0 ENERGY: 1849 121.7260 1303.2401 2916.6167 485.6762 -37.1283 -1416.4792 0.0000 25377.3499 0.0000 28751.0015 0.0000 28751.0015 28751.0015 0.0000 LINE MINIMIZER BRACKET: DX 0.000449392 0.00271577 DU -0.114974 4.20393 DUDX -512.318 0.429648 3097.44 LINE MINIMIZER REDUCING GRADIENT FROM 547.214 TO 0.547214 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 122.7895 1304.0075 2919.4333 486.4136 -37.1318 -1417.8044 0.0000 25377.4916 0.0000 28755.1992 0.0000 28755.1992 28755.1992 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00296042 DU 0 4.19776 DUDX -547.214 -547.214 3379.86 PRESSURE: 1851 0 0 0 0 0 0 0 0 0 GPRESSURE: 1851 0 0 0 0 0 0 0 0 0 ENERGY: 1851 121.7325 1303.2326 2916.6285 485.7403 -37.1288 -1416.6830 0.0000 25377.3670 0.0000 28750.8890 0.0000 28750.8890 28750.8890 0.0000 LINE MINIMIZER BRACKET: DX 0.000412171 0.00254824 DU -0.112467 4.31023 DUDX -547.214 1.5497 3379.86 PRESSURE: 1852 0 0 0 0 0 0 0 0 0 GPRESSURE: 1852 0 0 0 0 0 0 0 0 0 ENERGY: 1852 121.7298 1303.2316 2916.6218 485.7333 -37.1288 -1416.6629 0.0000 25377.3653 0.0000 28750.8901 0.0000 28750.8901 28750.8901 0.0000 LINE MINIMIZER BRACKET: DX 4.12171e-05 0.00254824 DU -0.00114002 4.31023 DUDX -53.2683 1.5497 3379.86 PRESSURE: 1853 0 0 0 0 0 0 0 0 0 GPRESSURE: 1853 0 0 0 0 0 0 0 0 0 ENERGY: 1853 121.7322 1303.2325 2916.6278 485.7396 -37.1288 -1416.6810 0.0000 25377.3669 0.0000 28750.8891 0.0000 28750.8891 28750.8891 0.0000 LINE MINIMIZER BRACKET: DX 4.12171e-06 0.00254824 DU -5.05751e-05 4.31023 DUDX -3.93158 1.5497 3379.86 PRESSURE: 1854 0 0 0 0 0 0 0 0 0 GPRESSURE: 1854 0 0 0 0 0 0 0 0 0 ENERGY: 1854 121.7325 1303.2325 2916.6284 485.7402 -37.1288 -1416.6828 0.0000 25377.3670 0.0000 28750.8890 0.0000 28750.8890 28750.8890 0.0000 LINE MINIMIZER BRACKET: DX 4.12171e-07 0.00254824 DU -4.96262e-06 4.31023 DUDX 1.00157 1.5497 3379.86 PRESSURE: 1855 0 0 0 0 0 0 0 0 0 GPRESSURE: 1855 0 0 0 0 0 0 0 0 0 ENERGY: 1855 121.7325 1303.2326 2916.6285 485.7403 -37.1288 -1416.6830 0.0000 25377.3670 0.0000 28750.8890 0.0000 28750.8890 28750.8890 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 549.55 TO 0.54955 PRESSURE: 1856 0 0 0 0 0 0 0 0 0 GPRESSURE: 1856 0 0 0 0 0 0 0 0 0 ENERGY: 1856 122.7730 1303.6337 2919.8596 486.4356 -37.1202 -1417.9713 0.0000 25377.5066 0.0000 28755.1171 0.0000 28755.1171 28755.1171 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00293424 DU 0 4.22813 DUDX -549.55 -549.55 3428.81 PRESSURE: 1857 0 0 0 0 0 0 0 0 0 GPRESSURE: 1857 0 0 0 0 0 0 0 0 0 ENERGY: 1857 121.7099 1303.1701 2916.7240 485.7977 -37.1277 -1416.8796 0.0000 25377.3837 0.0000 28750.7781 0.0000 28750.7781 28750.7781 0.0000 LINE MINIMIZER BRACKET: DX 0.000405048 0.00252919 DU -0.110936 4.33907 DUDX -549.55 1.3602 3428.81 PRESSURE: 1858 0 0 0 0 0 0 0 0 0 GPRESSURE: 1858 0 0 0 0 0 0 0 0 0 ENERGY: 1858 121.7097 1303.1747 2916.7093 485.7914 -37.1278 -1416.8602 0.0000 25377.3820 0.0000 28750.7791 0.0000 28750.7791 28750.7791 0.0000 LINE MINIMIZER BRACKET: DX 4.05048e-05 0.00252919 DU -0.00108037 4.33907 DUDX -53.6793 1.3602 3428.81 PRESSURE: 1859 0 0 0 0 0 0 0 0 0 GPRESSURE: 1859 0 0 0 0 0 0 0 0 0 ENERGY: 1859 121.7099 1303.1706 2916.7224 485.7970 -37.1277 -1416.8777 0.0000 25377.3836 0.0000 28750.7781 0.0000 28750.7781 28750.7781 0.0000 LINE MINIMIZER BRACKET: DX 4.05048e-06 0.00252919 DU -4.95905e-05 4.33907 DUDX -4.14324 1.3602 3428.81 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 121.7099 1303.1702 2916.7238 485.7976 -37.1277 -1416.8794 0.0000 25377.3837 0.0000 28750.7781 0.0000 28750.7781 28750.7781 0.0000 LINE MINIMIZER BRACKET: DX 3.64543e-06 4.05048e-07 DU -6.01028e-05 1.05123e-05 DUDX -4.14324 0.809877 1.3602 PRESSURE: 1861 0 0 0 0 0 0 0 0 0 GPRESSURE: 1861 0 0 0 0 0 0 0 0 0 ENERGY: 1861 121.7099 1303.1702 2916.7237 485.7975 -37.1277 -1416.8792 0.0000 25377.3837 0.0000 28750.7781 0.0000 28750.7781 28750.7781 0.0000 LINE MINIMIZER BRACKET: DX 3.64543e-07 4.05048e-07 DU -3.46216e-05 1.05123e-05 DUDX 0.314545 0.809877 1.3602 PRESSURE: 1862 0 0 0 0 0 0 0 0 0 GPRESSURE: 1862 0 0 0 0 0 0 0 0 0 ENERGY: 1862 121.7099 1303.1702 2916.7238 485.7976 -37.1277 -1416.8794 0.0000 25377.3837 0.0000 28750.7781 0.0000 28750.7781 28750.7781 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 504.296 TO 0.504296 PRESSURE: 1863 0 0 0 0 0 0 0 0 0 GPRESSURE: 1863 0 0 0 0 0 0 0 0 0 ENERGY: 1863 123.2004 1303.6390 2919.7217 487.3520 -37.1168 -1418.1273 0.0000 25377.5164 0.0000 28756.1855 0.0000 28756.1855 28756.1855 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00319722 DU 0 5.40741 DUDX -504.296 -504.296 3898.55 PRESSURE: 1864 0 0 0 0 0 0 0 0 0 GPRESSURE: 1864 0 0 0 0 0 0 0 0 0 ENERGY: 1864 121.7160 1303.1153 2916.6839 485.9378 -37.1265 -1417.0380 0.0000 25377.3967 0.0000 28750.6852 0.0000 28750.6852 28750.6852 0.0000 LINE MINIMIZER BRACKET: DX 0.00036718 0.00283004 DU -0.0928376 5.50025 DUDX -504.296 -1.52038 3898.55 PRESSURE: 1865 0 0 0 0 0 0 0 0 0 GPRESSURE: 1865 0 0 0 0 0 0 0 0 0 ENERGY: 1865 121.7496 1303.0921 2916.7212 486.0526 -37.1255 -1417.1575 0.0000 25377.4072 0.0000 28750.7396 0.0000 28750.7396 28750.7396 0.0000 LINE MINIMIZER BRACKET: DX 0.00036718 0.000283004 DU -0.0928376 0.0544224 DUDX -504.296 -1.52038 386.238 PRESSURE: 1866 0 0 0 0 0 0 0 0 0 GPRESSURE: 1866 0 0 0 0 0 0 0 0 0 ENERGY: 1866 121.7182 1303.1122 2916.6850 485.9490 -37.1264 -1417.0500 0.0000 25377.3977 0.0000 28750.6856 0.0000 28750.6856 28750.6856 0.0000 LINE MINIMIZER BRACKET: DX 0.00036718 2.83004e-05 DU -0.0928376 0.000416337 DUDX -504.296 -1.52038 37.2444 PRESSURE: 1867 0 0 0 0 0 0 0 0 0 GPRESSURE: 1867 0 0 0 0 0 0 0 0 0 ENERGY: 1867 121.7162 1303.1149 2916.6840 485.9389 -37.1265 -1417.0392 0.0000 25377.3968 0.0000 28750.6852 0.0000 28750.6852 28750.6852 0.0000 LINE MINIMIZER BRACKET: DX 2.83004e-06 2.54704e-05 DU -3.25178e-05 0.000448854 DUDX -1.52038 2.35603 37.2444 PRESSURE: 1868 0 0 0 0 0 0 0 0 0 GPRESSURE: 1868 0 0 0 0 0 0 0 0 0 ENERGY: 1868 121.7162 1303.1150 2916.6840 485.9388 -37.1265 -1417.0391 0.0000 25377.3968 0.0000 28750.6852 0.0000 28750.6852 28750.6852 0.0000 LINE MINIMIZER BRACKET: DX 2.83004e-07 2.54704e-05 DU -1.93059e-05 0.000448854 DUDX 1.96839 2.35603 37.2444 PRESSURE: 1869 0 0 0 0 0 0 0 0 0 GPRESSURE: 1869 0 0 0 0 0 0 0 0 0 ENERGY: 1869 121.7162 1303.1149 2916.6840 485.9389 -37.1265 -1417.0392 0.0000 25377.3968 0.0000 28750.6852 0.0000 28750.6852 28750.6852 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 434.609 TO 0.434609 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 123.6564 1302.8953 2919.2388 488.5562 -37.1096 -1418.4150 0.0000 25377.4556 0.0000 28756.2777 0.0000 28756.2777 28756.2777 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0036994 DU 0 5.59256 DUDX -434.609 -434.609 3475.87 PRESSURE: 1871 0 0 0 0 0 0 0 0 0 GPRESSURE: 1871 0 0 0 0 0 0 0 0 0 ENERGY: 1871 121.7670 1302.9817 2916.5853 486.1913 -37.1246 -1417.2070 0.0000 25377.4013 0.0000 28750.5949 0.0000 28750.5949 28750.5949 0.0000 LINE MINIMIZER BRACKET: DX 0.000413025 0.00328637 DU -0.0902998 5.68286 DUDX -434.609 -2.72819 3475.87 PRESSURE: 1872 0 0 0 0 0 0 0 0 0 GPRESSURE: 1872 0 0 0 0 0 0 0 0 0 ENERGY: 1872 121.8364 1302.8952 2916.5757 486.3993 -37.1232 -1417.3380 0.0000 25377.4051 0.0000 28750.6505 0.0000 28750.6505 28750.6505 0.0000 LINE MINIMIZER BRACKET: DX 0.000413025 0.000328637 DU -0.0902998 0.055657 DUDX -434.609 -2.72819 341.542 PRESSURE: 1873 0 0 0 0 0 0 0 0 0 GPRESSURE: 1873 0 0 0 0 0 0 0 0 0 ENERGY: 1873 121.7728 1302.9723 2916.5816 486.2118 -37.1245 -1417.2202 0.0000 25377.4016 0.0000 28750.5953 0.0000 28750.5953 28750.5953 0.0000 LINE MINIMIZER BRACKET: DX 0.000413025 3.28637e-05 DU -0.0902998 0.000463802 DUDX -434.609 -2.72819 31.6725 PRESSURE: 1874 0 0 0 0 0 0 0 0 0 GPRESSURE: 1874 0 0 0 0 0 0 0 0 0 ENERGY: 1874 121.7675 1302.9808 2916.5849 486.1933 -37.1246 -1417.2083 0.0000 25377.4013 0.0000 28750.5949 0.0000 28750.5949 28750.5949 0.0000 LINE MINIMIZER BRACKET: DX 3.28637e-06 2.95773e-05 DU -8.54487e-06 0.000472347 DUDX -2.72819 0.711635 31.6725 PRESSURE: 1875 0 0 0 0 0 0 0 0 0 GPRESSURE: 1875 0 0 0 0 0 0 0 0 0 ENERGY: 1875 121.7675 1302.9809 2916.5849 486.1931 -37.1246 -1417.2082 0.0000 25377.4013 0.0000 28750.5948 0.0000 28750.5948 28750.5948 0.0000 LINE MINIMIZER BRACKET: DX 2.93328e-06 3.53093e-07 DU -3.81132e-05 2.95684e-05 DUDX -2.72819 0.342024 0.711635 LINE MINIMIZER REDUCING GRADIENT FROM 466.253 TO 0.466253 PRESSURE: 1876 0 0 0 0 0 0 0 0 0 GPRESSURE: 1876 0 0 0 0 0 0 0 0 0 ENERGY: 1876 124.0909 1302.9813 2919.8908 486.6047 -37.1120 -1418.3957 0.0000 25377.4071 0.0000 28755.4671 0.0000 28755.4671 28755.4671 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00347495 DU 0 4.87222 DUDX -466.253 -466.253 3292.63 PRESSURE: 1877 0 0 0 0 0 0 0 0 0 GPRESSURE: 1877 0 0 0 0 0 0 0 0 0 ENERGY: 1877 121.8639 1302.8577 2916.6565 486.2098 -37.1231 -1417.3714 0.0000 25377.3996 0.0000 28750.4930 0.0000 28750.4930 28750.4930 0.0000 LINE MINIMIZER BRACKET: DX 0.000433593 0.00304136 DU -0.101885 4.9741 DUDX -466.253 -3.71499 3292.63 PRESSURE: 1878 0 0 0 0 0 0 0 0 0 GPRESSURE: 1878 0 0 0 0 0 0 0 0 0 ENERGY: 1878 121.9637 1302.7921 2916.7647 486.2274 -37.1220 -1417.4834 0.0000 25377.3988 0.0000 28750.5412 0.0000 28750.5412 28750.5412 0.0000 LINE MINIMIZER BRACKET: DX 0.000433593 0.000304136 DU -0.101885 0.0482795 DUDX -466.253 -3.71499 321.543 PRESSURE: 1879 0 0 0 0 0 0 0 0 0 GPRESSURE: 1879 0 0 0 0 0 0 0 0 0 ENERGY: 1879 121.8727 1302.8504 2916.6651 486.2113 -37.1230 -1417.3827 0.0000 25377.3995 0.0000 28750.4933 0.0000 28750.4933 28750.4933 0.0000 LINE MINIMIZER BRACKET: DX 0.000433593 3.04136e-05 DU -0.101885 0.000309335 DUDX -466.253 -3.71499 28.7786 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 121.8651 1302.8567 2916.6576 486.2100 -37.1231 -1417.3730 0.0000 25377.3997 0.0000 28750.4930 0.0000 28750.4930 28750.4930 0.0000 LINE MINIMIZER BRACKET: DX 0.000433593 4.06837e-06 DU -0.101885 2.41198e-05 DUDX -466.253 -3.71499 0.63127 PRESSURE: 1881 0 0 0 0 0 0 0 0 0 GPRESSURE: 1881 0 0 0 0 0 0 0 0 0 ENERGY: 1881 121.8642 1302.8575 2916.6567 486.2098 -37.1231 -1417.3717 0.0000 25377.3996 0.0000 28750.4929 0.0000 28750.4929 28750.4929 0.0000 LINE MINIMIZER BRACKET: DX 7.83625e-07 3.28475e-06 DU -4.82329e-05 7.23527e-05 DUDX -3.71499 -2.87784 0.63127 PRESSURE: 1882 0 0 0 0 0 0 0 0 0 GPRESSURE: 1882 0 0 0 0 0 0 0 0 0 ENERGY: 1882 121.8642 1302.8574 2916.6568 486.2098 -37.1231 -1417.3719 0.0000 25377.3996 0.0000 28750.4929 0.0000 28750.4929 28750.4929 0.0000 LINE MINIMIZER BRACKET: DX 7.83625e-07 3.28475e-07 DU -4.82329e-05 9.88933e-06 DUDX -3.71499 -2.87784 -2.52693 PRESSURE: 1883 0 0 0 0 0 0 0 0 0 GPRESSURE: 1883 0 0 0 0 0 0 0 0 0 ENERGY: 1883 121.8642 1302.8575 2916.6567 486.2098 -37.1231 -1417.3717 0.0000 25377.3996 0.0000 28750.4929 0.0000 28750.4929 28750.4929 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 449.687 TO 0.449687 PRESSURE: 1884 0 0 0 0 0 0 0 0 0 GPRESSURE: 1884 0 0 0 0 0 0 0 0 0 ENERGY: 1884 123.9850 1303.6169 2920.2642 486.6524 -37.1102 -1418.7123 0.0000 25377.3568 0.0000 28756.0527 0.0000 28756.0527 28756.0527 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00364244 DU 0 5.5598 DUDX -449.687 -449.687 3513.21 PRESSURE: 1885 0 0 0 0 0 0 0 0 0 GPRESSURE: 1885 0 0 0 0 0 0 0 0 0 ENERGY: 1885 121.9543 1302.8336 2916.6594 486.2197 -37.1217 -1417.5384 0.0000 25377.3926 0.0000 28750.3995 0.0000 28750.3995 28750.3995 0.0000 LINE MINIMIZER BRACKET: DX 0.000414446 0.00322799 DU -0.0934101 5.65321 DUDX -449.687 -1.25966 3513.21 PRESSURE: 1886 0 0 0 0 0 0 0 0 0 GPRESSURE: 1886 0 0 0 0 0 0 0 0 0 ENERGY: 1886 122.0511 1302.8345 2916.7341 486.2346 -37.1206 -1417.6656 0.0000 25377.3875 0.0000 28750.4555 0.0000 28750.4555 28750.4555 0.0000 LINE MINIMIZER BRACKET: DX 0.000414446 0.000322799 DU -0.0934101 0.056033 DUDX -449.687 -1.25966 348.164 PRESSURE: 1887 0 0 0 0 0 0 0 0 0 GPRESSURE: 1887 0 0 0 0 0 0 0 0 0 ENERGY: 1887 121.9629 1302.8329 2916.6640 486.2209 -37.1216 -1417.5512 0.0000 25377.3920 0.0000 28750.4000 0.0000 28750.4000 28750.4000 0.0000 LINE MINIMIZER BRACKET: DX 0.000414446 3.22799e-05 DU -0.0934101 0.000489976 DUDX -449.687 -1.25966 33.6748 PRESSURE: 1888 0 0 0 0 0 0 0 0 0 GPRESSURE: 1888 0 0 0 0 0 0 0 0 0 ENERGY: 1888 121.9551 1302.8335 2916.6598 486.2198 -37.1217 -1417.5397 0.0000 25377.3925 0.0000 28750.3995 0.0000 28750.3995 28750.3995 0.0000 LINE MINIMIZER BRACKET: DX 3.22799e-06 2.9052e-05 DU -9.30457e-06 0.000499281 DUDX -1.25966 2.23368 33.6748 PRESSURE: 1889 0 0 0 0 0 0 0 0 0 GPRESSURE: 1889 0 0 0 0 0 0 0 0 0 ENERGY: 1889 121.9549 1302.8335 2916.6597 486.2198 -37.1217 -1417.5394 0.0000 25377.3925 0.0000 28750.3994 0.0000 28750.3994 28750.3994 0.0000 LINE MINIMIZER BRACKET: DX 2.52333e-06 7.04663e-07 DU -5.82753e-05 4.89708e-05 DUDX -1.25966 1.47109 2.23368 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 121.9549 1302.8335 2916.6597 486.2198 -37.1217 -1417.5393 0.0000 25377.3924 0.0000 28750.3994 0.0000 28750.3994 28750.3994 0.0000 LINE MINIMIZER BRACKET: DX 2.271e-06 2.52333e-07 DU -7.58597e-05 1.75844e-05 DUDX -1.25966 1.19804 1.47109 PRESSURE: 1891 0 0 0 0 0 0 0 0 0 GPRESSURE: 1891 0 0 0 0 0 0 0 0 0 ENERGY: 1891 121.9548 1302.8335 2916.6597 486.2198 -37.1217 -1417.5392 0.0000 25377.3925 0.0000 28750.3995 0.0000 28750.3995 28750.3995 0.0000 LINE MINIMIZER BRACKET: DX 2.271e-07 2.52333e-07 DU -7.10172e-05 1.75844e-05 DUDX 0.952251 1.19804 1.47109 PRESSURE: 1892 0 0 0 0 0 0 0 0 0 GPRESSURE: 1892 0 0 0 0 0 0 0 0 0 ENERGY: 1892 121.9549 1302.8335 2916.6597 486.2198 -37.1217 -1417.5393 0.0000 25377.3924 0.0000 28750.3994 0.0000 28750.3994 28750.3994 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 490.509 TO 0.490509 PRESSURE: 1893 0 0 0 0 0 0 0 0 0 GPRESSURE: 1893 0 0 0 0 0 0 0 0 0 ENERGY: 1893 123.5763 1304.8907 2918.8936 485.3610 -37.1096 -1418.6124 0.0000 25377.2944 0.0000 28754.2940 0.0000 28754.2940 28754.2940 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00330937 DU 0 3.89453 DUDX -490.509 -490.509 2845.42 PRESSURE: 1894 0 0 0 0 0 0 0 0 0 GPRESSURE: 1894 0 0 0 0 0 0 0 0 0 ENERGY: 1894 122.0155 1303.0084 2916.6557 486.0587 -37.1200 -1417.7133 0.0000 25377.3754 0.0000 28750.2803 0.0000 28750.2803 28750.2803 0.0000 LINE MINIMIZER BRACKET: DX 0.000486789 0.00282258 DU -0.119123 4.01366 DUDX -490.509 0.784038 2845.42 PRESSURE: 1895 0 0 0 0 0 0 0 0 0 GPRESSURE: 1895 0 0 0 0 0 0 0 0 0 ENERGY: 1895 122.0066 1302.9889 2916.6509 486.0742 -37.1202 -1417.6962 0.0000 25377.3771 0.0000 28750.2815 0.0000 28750.2815 28750.2815 0.0000 LINE MINIMIZER BRACKET: DX 4.86789e-05 0.00282258 DU -0.00120638 4.01366 DUDX -48.295 0.784038 2845.42 PRESSURE: 1896 0 0 0 0 0 0 0 0 0 GPRESSURE: 1896 0 0 0 0 0 0 0 0 0 ENERGY: 1896 122.0146 1303.0064 2916.6551 486.0602 -37.1200 -1417.7116 0.0000 25377.3755 0.0000 28750.2803 0.0000 28750.2803 28750.2803 0.0000 LINE MINIMIZER BRACKET: DX 4.3811e-05 4.86789e-06 DU -0.00122928 2.28966e-05 DUDX -48.295 -4.12342 0.784038 PRESSURE: 1897 0 0 0 0 0 0 0 0 0 GPRESSURE: 1897 0 0 0 0 0 0 0 0 0 ENERGY: 1897 122.0148 1303.0069 2916.6553 486.0599 -37.1200 -1417.7120 0.0000 25377.3755 0.0000 28750.2803 0.0000 28750.2803 28750.2803 0.0000 LINE MINIMIZER BRACKET: DX 4.3811e-05 1.13698e-06 DU -0.00122928 3.02625e-05 DUDX -48.295 -4.12342 -2.97717 PRESSURE: 1898 0 0 0 0 0 0 0 0 0 GPRESSURE: 1898 0 0 0 0 0 0 0 0 0 ENERGY: 1898 122.0146 1303.0064 2916.6551 486.0602 -37.1200 -1417.7116 0.0000 25377.3755 0.0000 28750.2803 0.0000 28750.2803 28750.2803 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 567.982 TO 0.567982 PRESSURE: 1899 0 0 0 0 0 0 0 0 0 GPRESSURE: 1899 0 0 0 0 0 0 0 0 0 ENERGY: 1899 123.5925 1304.1446 2918.6235 486.4584 -37.1020 -1418.5831 0.0000 25377.2280 0.0000 28754.3620 0.0000 28754.3620 28754.3620 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0028992 DU 0 4.08171 DUDX -567.982 -567.982 3386.21 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 122.0814 1303.0569 2916.5627 486.0798 -37.1175 -1417.8530 0.0000 25377.3519 0.0000 28750.1623 0.0000 28750.1623 28750.1623 0.0000 LINE MINIMIZER BRACKET: DX 0.000416705 0.0024825 DU -0.118031 4.19974 DUDX -567.982 0.693473 3386.21 PRESSURE: 1901 0 0 0 0 0 0 0 0 0 GPRESSURE: 1901 0 0 0 0 0 0 0 0 0 ENERGY: 1901 122.0723 1303.0502 2916.5663 486.0773 -37.1177 -1417.8391 0.0000 25377.3541 0.0000 28750.1633 0.0000 28750.1633 28750.1633 0.0000 LINE MINIMIZER BRACKET: DX 4.16705e-05 0.0024825 DU -0.00105095 4.19974 DUDX -56.1223 0.693473 3386.21 PRESSURE: 1902 0 0 0 0 0 0 0 0 0 GPRESSURE: 1902 0 0 0 0 0 0 0 0 0 ENERGY: 1902 122.0805 1303.0563 2916.5630 486.0795 -37.1175 -1417.8516 0.0000 25377.3521 0.0000 28750.1622 0.0000 28750.1622 28750.1622 0.0000 LINE MINIMIZER BRACKET: DX 3.75034e-05 4.16705e-06 DU -0.00107461 2.36672e-05 DUDX -56.1223 -4.98771 0.693473 PRESSURE: 1903 0 0 0 0 0 0 0 0 0 GPRESSURE: 1903 0 0 0 0 0 0 0 0 0 ENERGY: 1903 122.0807 1303.0564 2916.5629 486.0796 -37.1175 -1417.8519 0.0000 25377.3520 0.0000 28750.1622 0.0000 28750.1622 28750.1622 0.0000 LINE MINIMIZER BRACKET: DX 9.74192e-07 3.19286e-06 DU -1.4708e-05 3.83752e-05 DUDX -4.98771 -3.6595 0.693473 PRESSURE: 1904 0 0 0 0 0 0 0 0 0 GPRESSURE: 1904 0 0 0 0 0 0 0 0 0 ENERGY: 1904 122.0808 1303.0565 2916.5629 486.0796 -37.1175 -1417.8521 0.0000 25377.3520 0.0000 28750.1622 0.0000 28750.1622 28750.1622 0.0000 LINE MINIMIZER BRACKET: DX 9.74192e-07 3.72618e-07 DU -1.4708e-05 1.13853e-05 DUDX -4.98771 -3.6595 -3.15151 PRESSURE: 1905 0 0 0 0 0 0 0 0 0 GPRESSURE: 1905 0 0 0 0 0 0 0 0 0 ENERGY: 1905 122.0807 1303.0564 2916.5629 486.0796 -37.1175 -1417.8519 0.0000 25377.3520 0.0000 28750.1622 0.0000 28750.1622 28750.1622 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 531.194 TO 0.531194 PRESSURE: 1906 0 0 0 0 0 0 0 0 0 GPRESSURE: 1906 0 0 0 0 0 0 0 0 0 ENERGY: 1906 123.7713 1304.1122 2919.1797 485.5964 -37.1004 -1418.4310 0.0000 25377.1699 0.0000 28754.2981 0.0000 28754.2981 28754.2981 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00312476 DU 0 4.13591 DUDX -531.194 -531.194 3191.29 PRESSURE: 1907 0 0 0 0 0 0 0 0 0 GPRESSURE: 1907 0 0 0 0 0 0 0 0 0 ENERGY: 1907 122.1426 1303.0954 2916.5768 485.9709 -37.1151 -1417.9509 0.0000 25377.3233 0.0000 28750.0429 0.0000 28750.0429 28750.0429 0.0000 LINE MINIMIZER BRACKET: DX 0.000447451 0.00267731 DU -0.119275 4.25518 DUDX -531.194 -1.68792 3191.29 PRESSURE: 1908 0 0 0 0 0 0 0 0 0 GPRESSURE: 1908 0 0 0 0 0 0 0 0 0 ENERGY: 1908 122.2080 1303.1367 2916.6427 485.9121 -37.1137 -1418.0075 0.0000 25377.3067 0.0000 28750.0850 0.0000 28750.0850 28750.0850 0.0000 LINE MINIMIZER BRACKET: DX 0.000447451 0.000267731 DU -0.119275 0.0420495 DUDX -531.194 -1.68792 315.281 PRESSURE: 1909 0 0 0 0 0 0 0 0 0 GPRESSURE: 1909 0 0 0 0 0 0 0 0 0 ENERGY: 1909 122.1482 1303.0989 2916.5814 485.9648 -37.1150 -1417.9566 0.0000 25377.3217 0.0000 28750.0434 0.0000 28750.0434 28750.0434 0.0000 LINE MINIMIZER BRACKET: DX 0.000447451 2.67731e-05 DU -0.119275 0.000421255 DUDX -531.194 -1.68792 30.0014 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 122.1431 1303.0958 2916.5772 485.9703 -37.1151 -1417.9515 0.0000 25377.3232 0.0000 28750.0430 0.0000 28750.0430 28750.0430 0.0000 LINE MINIMIZER BRACKET: DX 0.000447451 2.67731e-06 DU -0.119275 3.58193e-05 DUDX -531.194 -1.68792 1.48097 PRESSURE: 1911 0 0 0 0 0 0 0 0 0 GPRESSURE: 1911 0 0 0 0 0 0 0 0 0 ENERGY: 1911 122.1426 1303.0955 2916.5768 485.9708 -37.1151 -1417.9509 0.0000 25377.3233 0.0000 28750.0430 0.0000 28750.0430 28750.0430 0.0000 LINE MINIMIZER BRACKET: DX 0.000447451 2.67731e-07 DU -0.119275 2.86289e-05 DUDX -531.194 -1.68792 -1.37098 PRESSURE: 1912 0 0 0 0 0 0 0 0 0 GPRESSURE: 1912 0 0 0 0 0 0 0 0 0 ENERGY: 1912 122.1426 1303.0954 2916.5768 485.9709 -37.1151 -1417.9509 0.0000 25377.3233 0.0000 28750.0429 0.0000 28750.0429 28750.0429 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 572.345 TO 0.572345 PRESSURE: 1913 0 0 0 0 0 0 0 0 0 GPRESSURE: 1913 0 0 0 0 0 0 0 0 0 ENERGY: 1913 123.5032 1303.7731 2918.7499 485.7913 -37.1098 -1418.2046 0.0000 25377.0535 0.0000 28753.5566 0.0000 28753.5566 28753.5566 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00285901 DU 0 3.51369 DUDX -572.345 -572.345 3053.67 PRESSURE: 1914 0 0 0 0 0 0 0 0 0 GPRESSURE: 1914 0 0 0 0 0 0 0 0 0 ENERGY: 1914 122.1953 1303.0964 2916.5631 485.9020 -37.1144 -1418.0084 0.0000 25377.2778 0.0000 28749.9119 0.0000 28749.9119 28749.9119 0.0000 LINE MINIMIZER BRACKET: DX 0.000454201 0.0024048 DU -0.130997 3.64469 DUDX -572.345 -4.40857 3053.67 PRESSURE: 1915 0 0 0 0 0 0 0 0 0 GPRESSURE: 1915 0 0 0 0 0 0 0 0 0 ENERGY: 1915 122.2474 1303.1133 2916.6108 485.8718 -37.1140 -1418.0362 0.0000 25377.2542 0.0000 28749.9471 0.0000 28749.9471 28749.9471 0.0000 LINE MINIMIZER BRACKET: DX 0.000454201 0.00024048 DU -0.130997 0.035209 DUDX -572.345 -4.40857 297.1 PRESSURE: 1916 0 0 0 0 0 0 0 0 0 GPRESSURE: 1916 0 0 0 0 0 0 0 0 0 ENERGY: 1916 122.1998 1303.0976 2916.5662 485.8988 -37.1143 -1418.0113 0.0000 25377.2754 0.0000 28749.9122 0.0000 28749.9122 28749.9122 0.0000 LINE MINIMIZER BRACKET: DX 0.000454201 2.4048e-05 DU -0.130997 0.000255616 DUDX -572.345 -4.40857 25.714 PRESSURE: 1917 0 0 0 0 0 0 0 0 0 GPRESSURE: 1917 0 0 0 0 0 0 0 0 0 ENERGY: 1917 122.1960 1303.0966 2916.5635 485.9016 -37.1144 -1418.0088 0.0000 25377.2775 0.0000 28749.9119 0.0000 28749.9119 28749.9119 0.0000 LINE MINIMIZER BRACKET: DX 3.52499e-06 2.0523e-05 DU -1.70606e-05 0.000272677 DUDX -4.40857 0.00651523 25.714 LINE MINIMIZER REDUCING GRADIENT FROM 650.839 TO 0.650839 PRESSURE: 1918 0 0 0 0 0 0 0 0 0 GPRESSURE: 1918 0 0 0 0 0 0 0 0 0 ENERGY: 1918 123.2208 1304.1954 2918.5969 485.3710 -37.1168 -1418.4577 0.0000 25376.8977 0.0000 28752.7073 0.0000 28752.7073 28752.7073 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0024593 DU 0 2.79539 DUDX -650.839 -650.839 2945.9 PRESSURE: 1919 0 0 0 0 0 0 0 0 0 GPRESSURE: 1919 0 0 0 0 0 0 0 0 0 ENERGY: 1919 122.2210 1303.1883 2916.6040 485.7699 -37.1149 -1418.1086 0.0000 25377.2055 0.0000 28749.7651 0.0000 28749.7651 28749.7651 0.0000 LINE MINIMIZER BRACKET: DX 0.000447722 0.00201158 DU -0.146777 2.94217 DUDX -650.839 -4.39607 2945.9 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 122.2550 1303.2451 2916.6700 485.7158 -37.1151 -1418.1509 0.0000 25377.1736 0.0000 28749.7935 0.0000 28749.7935 28749.7935 0.0000 LINE MINIMIZER BRACKET: DX 0.000447722 0.000201158 DU -0.146777 0.0284016 DUDX -650.839 -4.39607 286.793 PRESSURE: 1921 0 0 0 0 0 0 0 0 0 GPRESSURE: 1921 0 0 0 0 0 0 0 0 0 ENERGY: 1921 122.2238 1303.1935 2916.6093 485.7643 -37.1149 -1418.1129 0.0000 25377.2024 0.0000 28749.7654 0.0000 28749.7654 28749.7654 0.0000 LINE MINIMIZER BRACKET: DX 0.000447722 2.01158e-05 DU -0.146777 0.000234555 DUDX -650.839 -4.39607 24.6985 PRESSURE: 1922 0 0 0 0 0 0 0 0 0 GPRESSURE: 1922 0 0 0 0 0 0 0 0 0 ENERGY: 1922 122.2214 1303.1890 2916.6047 485.7691 -37.1149 -1418.1092 0.0000 25377.2051 0.0000 28749.7651 0.0000 28749.7651 28749.7651 0.0000 LINE MINIMIZER BRACKET: DX 2.75375e-06 1.7362e-05 DU -9.30568e-06 0.000243861 DUDX -4.39607 -0.413397 24.6985 LINE MINIMIZER REDUCING GRADIENT FROM 674.561 TO 0.674561 PRESSURE: 1923 0 0 0 0 0 0 0 0 0 GPRESSURE: 1923 0 0 0 0 0 0 0 0 0 ENERGY: 1923 123.0702 1303.8162 2918.7572 485.6461 -37.1134 -1418.2349 0.0000 25376.7328 0.0000 28752.6742 0.0000 28752.6742 28752.6742 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00233507 DU 0 2.90909 DUDX -674.561 -674.561 3176.03 PRESSURE: 1924 0 0 0 0 0 0 0 0 0 GPRESSURE: 1924 0 0 0 0 0 0 0 0 0 ENERGY: 1924 122.2318 1303.1978 2916.6288 485.7122 -37.1147 -1418.1488 0.0000 25377.1195 0.0000 28749.6265 0.0000 28749.6265 28749.6265 0.0000 LINE MINIMIZER BRACKET: DX 0.000410111 0.00192496 DU -0.13859 3.04768 DUDX -674.561 -1.22164 3176.03 PRESSURE: 1925 0 0 0 0 0 0 0 0 0 GPRESSURE: 1925 0 0 0 0 0 0 0 0 0 ENERGY: 1925 122.2568 1303.2168 2916.6921 485.6906 -37.1146 -1418.1648 0.0000 25377.0798 0.0000 28749.6568 0.0000 28749.6568 28749.6568 0.0000 LINE MINIMIZER BRACKET: DX 0.000410111 0.000192496 DU -0.13859 0.030204 DUDX -674.561 -1.22164 314.825 PRESSURE: 1926 0 0 0 0 0 0 0 0 0 GPRESSURE: 1926 0 0 0 0 0 0 0 0 0 ENERGY: 1926 122.2337 1303.1992 2916.6337 485.7099 -37.1147 -1418.1505 0.0000 25377.1156 0.0000 28749.6269 0.0000 28749.6269 28749.6269 0.0000 LINE MINIMIZER BRACKET: DX 0.000410111 1.92496e-05 DU -0.13859 0.000328505 DUDX -674.561 -1.22164 30.3799 PRESSURE: 1927 0 0 0 0 0 0 0 0 0 GPRESSURE: 1927 0 0 0 0 0 0 0 0 0 ENERGY: 1927 122.2319 1303.1979 2916.6293 485.7119 -37.1147 -1418.1490 0.0000 25377.1192 0.0000 28749.6266 0.0000 28749.6266 28749.6266 0.0000 LINE MINIMIZER BRACKET: DX 0.000410111 1.92496e-06 DU -0.13859 0.000102028 DUDX -674.561 -1.22164 1.93846 PRESSURE: 1928 0 0 0 0 0 0 0 0 0 GPRESSURE: 1928 0 0 0 0 0 0 0 0 0 ENERGY: 1928 122.2318 1303.1978 2916.6289 485.7122 -37.1147 -1418.1488 0.0000 25377.1195 0.0000 28749.6265 0.0000 28749.6265 28749.6265 0.0000 LINE MINIMIZER BRACKET: DX 1.92496e-07 1.73246e-06 DU -8.01087e-06 0.000110038 DUDX -1.22164 -0.90563 1.93846 PRESSURE: 1929 0 0 0 0 0 0 0 0 0 GPRESSURE: 1929 0 0 0 0 0 0 0 0 0 ENERGY: 1929 122.2318 1303.1978 2916.6289 485.7121 -37.1147 -1418.1488 0.0000 25377.1195 0.0000 28749.6266 0.0000 28749.6266 28749.6266 0.0000 LINE MINIMIZER BRACKET: DX 1.92496e-07 1.73246e-07 DU -8.01087e-06 2.51477e-05 DUDX -1.22164 -0.90563 -0.621236 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 122.2318 1303.1978 2916.6289 485.7122 -37.1147 -1418.1488 0.0000 25377.1195 0.0000 28749.6265 0.0000 28749.6265 28749.6265 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 635.372 TO 0.635372 PRESSURE: 1931 0 0 0 0 0 0 0 0 0 GPRESSURE: 1931 0 0 0 0 0 0 0 0 0 ENERGY: 1931 123.0780 1303.2831 2918.4626 486.4940 -37.1081 -1418.5501 0.0000 25376.5735 0.0000 28752.2330 0.0000 28752.2330 28752.2330 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00244166 DU 0 2.60643 DUDX -635.372 -635.372 2768.62 PRESSURE: 1932 0 0 0 0 0 0 0 0 0 GPRESSURE: 1932 0 0 0 0 0 0 0 0 0 ENERGY: 1932 122.2303 1303.1013 2916.6663 485.8245 -37.1136 -1418.2416 0.0000 25377.0152 0.0000 28749.4824 0.0000 28749.4824 28749.4824 0.0000 LINE MINIMIZER BRACKET: DX 0.000455517 0.00198614 DU -0.144152 2.75058 DUDX -635.372 1.59515 2768.62 PRESSURE: 1933 0 0 0 0 0 0 0 0 0 GPRESSURE: 1933 0 0 0 0 0 0 0 0 0 ENERGY: 1933 122.2271 1303.1087 2916.6563 485.8126 -37.1137 -1418.2327 0.0000 25377.0254 0.0000 28749.4836 0.0000 28749.4836 28749.4836 0.0000 LINE MINIMIZER BRACKET: DX 4.55517e-05 0.00198614 DU -0.00124173 2.75058 DUDX -61.9973 1.59515 2768.62 PRESSURE: 1934 0 0 0 0 0 0 0 0 0 GPRESSURE: 1934 0 0 0 0 0 0 0 0 0 ENERGY: 1934 122.2299 1303.1020 2916.6652 485.8233 -37.1136 -1418.2407 0.0000 25377.0161 0.0000 28749.4823 0.0000 28749.4823 28749.4823 0.0000 LINE MINIMIZER BRACKET: DX 4.09966e-05 4.55517e-06 DU -0.00130936 6.76264e-05 DUDX -61.9973 -4.76284 1.59515 PRESSURE: 1935 0 0 0 0 0 0 0 0 0 GPRESSURE: 1935 0 0 0 0 0 0 0 0 0 ENERGY: 1935 122.2300 1303.1020 2916.6654 485.8234 -37.1136 -1418.2408 0.0000 25377.0161 0.0000 28749.4824 0.0000 28749.4824 28749.4824 0.0000 LINE MINIMIZER BRACKET: DX 4.09966e-05 5.53207e-07 DU -0.00130936 7.61165e-05 DUDX -61.9973 -4.76284 -3.99064 PRESSURE: 1936 0 0 0 0 0 0 0 0 0 GPRESSURE: 1936 0 0 0 0 0 0 0 0 0 ENERGY: 1936 122.2299 1303.1020 2916.6652 485.8233 -37.1136 -1418.2407 0.0000 25377.0161 0.0000 28749.4823 0.0000 28749.4823 28749.4823 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 567.374 TO 0.567374 PRESSURE: 1937 0 0 0 0 0 0 0 0 0 GPRESSURE: 1937 0 0 0 0 0 0 0 0 0 ENERGY: 1937 123.1082 1304.1700 2918.9031 485.6014 -37.1148 -1418.0811 0.0000 25376.4319 0.0000 28753.0188 0.0000 28753.0188 28753.0188 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00270839 DU 0 3.53648 DUDX -567.374 -567.374 3179.27 PRESSURE: 1938 0 0 0 0 0 0 0 0 0 GPRESSURE: 1938 0 0 0 0 0 0 0 0 0 ENERGY: 1938 122.2092 1303.1624 2916.6586 485.7559 -37.1139 -1418.2317 0.0000 25376.9254 0.0000 28749.3660 0.0000 28749.3660 28749.3660 0.0000 LINE MINIMIZER BRACKET: DX 0.00041019 0.0022982 DU -0.116284 3.65277 DUDX -567.374 0.697563 3179.27 PRESSURE: 1939 0 0 0 0 0 0 0 0 0 GPRESSURE: 1939 0 0 0 0 0 0 0 0 0 ENERGY: 1939 122.2088 1303.1547 2916.6537 485.7621 -37.1138 -1418.2328 0.0000 25376.9346 0.0000 28749.3673 0.0000 28749.3673 28749.3673 0.0000 LINE MINIMIZER BRACKET: DX 4.1019e-05 0.0022982 DU -0.00123509 3.65277 DUDX -56.0683 0.697563 3179.27 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 122.2092 1303.1616 2916.6581 485.7565 -37.1139 -1418.2318 0.0000 25376.9264 0.0000 28749.3661 0.0000 28749.3661 28749.3661 0.0000 LINE MINIMIZER BRACKET: DX 4.1019e-06 0.0022982 DU -8.86892e-05 3.65277 DUDX -4.97869 0.697563 3179.27 PRESSURE: 1941 0 0 0 0 0 0 0 0 0 GPRESSURE: 1941 0 0 0 0 0 0 0 0 0 ENERGY: 1941 122.2092 1303.1623 2916.6586 485.7560 -37.1139 -1418.2317 0.0000 25376.9256 0.0000 28749.3661 0.0000 28749.3661 28749.3661 0.0000 LINE MINIMIZER BRACKET: DX 4.1019e-07 0.0022982 DU -4.51609e-05 3.65277 DUDX 0.129974 0.697563 3179.27 PRESSURE: 1942 0 0 0 0 0 0 0 0 0 GPRESSURE: 1942 0 0 0 0 0 0 0 0 0 ENERGY: 1942 122.2092 1303.1624 2916.6586 485.7559 -37.1139 -1418.2317 0.0000 25376.9254 0.0000 28749.3660 0.0000 28749.3660 28749.3660 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 502.973 TO 0.502973 PRESSURE: 1943 0 0 0 0 0 0 0 0 0 GPRESSURE: 1943 0 0 0 0 0 0 0 0 0 ENERGY: 1943 123.0841 1303.0863 2919.2673 486.7970 -37.1159 -1418.1599 0.0000 25376.2994 0.0000 28753.2582 0.0000 28753.2582 28753.2582 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00298219 DU 0 3.89219 DUDX -502.973 -502.973 3118.31 PRESSURE: 1944 0 0 0 0 0 0 0 0 0 GPRESSURE: 1944 0 0 0 0 0 0 0 0 0 ENERGY: 1944 122.1698 1303.0501 2916.6906 485.8649 -37.1142 -1418.2361 0.0000 25376.8366 0.0000 28749.2618 0.0000 28749.2618 28749.2618 0.0000 LINE MINIMIZER BRACKET: DX 0.000414785 0.00256741 DU -0.104272 3.99646 DUDX -502.973 -0.553906 3118.31 PRESSURE: 1945 0 0 0 0 0 0 0 0 0 GPRESSURE: 1945 0 0 0 0 0 0 0 0 0 ENERGY: 1945 122.1714 1302.9970 2916.7640 485.9382 -37.1144 -1418.2365 0.0000 25376.7819 0.0000 28749.3016 0.0000 28749.3016 28749.3016 0.0000 LINE MINIMIZER BRACKET: DX 0.000414785 0.000256741 DU -0.104272 0.0397935 DUDX -502.973 -0.553906 310.435 PRESSURE: 1946 0 0 0 0 0 0 0 0 0 GPRESSURE: 1946 0 0 0 0 0 0 0 0 0 ENERGY: 1946 122.1691 1303.0442 2916.6961 485.8721 -37.1142 -1418.2362 0.0000 25376.8311 0.0000 28749.2621 0.0000 28749.2621 28749.2621 0.0000 LINE MINIMIZER BRACKET: DX 0.000414785 2.56741e-05 DU -0.104272 0.00035159 DUDX -502.973 -0.553906 30.5436 PRESSURE: 1947 0 0 0 0 0 0 0 0 0 GPRESSURE: 1947 0 0 0 0 0 0 0 0 0 ENERGY: 1947 122.1697 1303.0495 2916.6911 485.8656 -37.1142 -1418.2361 0.0000 25376.8360 0.0000 28749.2617 0.0000 28749.2617 28749.2617 0.0000 LINE MINIMIZER BRACKET: DX 2.56741e-06 2.31066e-05 DU -4.31846e-05 0.000394774 DUDX -0.553906 2.55582 30.5436 PRESSURE: 1948 0 0 0 0 0 0 0 0 0 GPRESSURE: 1948 0 0 0 0 0 0 0 0 0 ENERGY: 1948 122.1697 1303.0496 2916.6911 485.8656 -37.1142 -1418.2361 0.0000 25376.8360 0.0000 28749.2617 0.0000 28749.2617 28749.2617 0.0000 LINE MINIMIZER BRACKET: DX 2.31066e-06 2.56741e-07 DU -7.83011e-05 3.51166e-05 DUDX -0.553906 2.24487 2.55582 PRESSURE: 1949 0 0 0 0 0 0 0 0 0 GPRESSURE: 1949 0 0 0 0 0 0 0 0 0 ENERGY: 1949 122.1698 1303.0496 2916.6910 485.8655 -37.1142 -1418.2361 0.0000 25376.8362 0.0000 28749.2618 0.0000 28749.2618 28749.2618 0.0000 LINE MINIMIZER BRACKET: DX 2.31066e-07 2.56741e-07 DU -0.000101155 3.51166e-05 DUDX 1.96495 2.24487 2.55582 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 122.1697 1303.0496 2916.6911 485.8656 -37.1142 -1418.2361 0.0000 25376.8360 0.0000 28749.2617 0.0000 28749.2617 28749.2617 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 443.303 TO 0.443303 PRESSURE: 1951 0 0 0 0 0 0 0 0 0 GPRESSURE: 1951 0 0 0 0 0 0 0 0 0 ENERGY: 1951 122.6567 1303.8966 2919.0494 486.3246 -37.1189 -1417.9772 0.0000 25376.2148 0.0000 28753.0460 0.0000 28753.0460 28753.0460 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00332127 DU 0 3.7843 DUDX -443.303 -443.303 2730.18 PRESSURE: 1952 0 0 0 0 0 0 0 0 0 GPRESSURE: 1952 0 0 0 0 0 0 0 0 0 ENERGY: 1952 122.0813 1303.0550 2916.7113 485.8928 -37.1149 -1418.2144 0.0000 25376.7473 0.0000 28749.1583 0.0000 28749.1583 28749.1583 0.0000 LINE MINIMIZER BRACKET: DX 0.000465129 0.00285615 DU -0.103378 3.88767 DUDX -443.303 -1.37556 2730.18 PRESSURE: 1953 0 0 0 0 0 0 0 0 0 GPRESSURE: 1953 0 0 0 0 0 0 0 0 0 ENERGY: 1953 122.0520 1303.0766 2916.7737 485.9155 -37.1154 -1418.1987 0.0000 25376.6930 0.0000 28749.1967 0.0000 28749.1967 28749.1967 0.0000 LINE MINIMIZER BRACKET: DX 0.000465129 0.000285615 DU -0.103378 0.0383737 DUDX -443.303 -1.37556 270.254 PRESSURE: 1954 0 0 0 0 0 0 0 0 0 GPRESSURE: 1954 0 0 0 0 0 0 0 0 0 ENERGY: 1954 122.0775 1303.0566 2916.7158 485.8948 -37.1150 -1418.2129 0.0000 25376.7418 0.0000 28749.1586 0.0000 28749.1586 28749.1586 0.0000 LINE MINIMIZER BRACKET: DX 0.000465129 2.85615e-05 DU -0.103378 0.000307831 DUDX -443.303 -1.37556 25.7775 PRESSURE: 1955 0 0 0 0 0 0 0 0 0 GPRESSURE: 1955 0 0 0 0 0 0 0 0 0 ENERGY: 1955 122.0809 1303.0552 2916.7117 485.8930 -37.1149 -1418.2142 0.0000 25376.7467 0.0000 28749.1583 0.0000 28749.1583 28749.1583 0.0000 LINE MINIMIZER BRACKET: DX 0.000465129 2.85615e-06 DU -0.103378 4.56909e-06 DUDX -443.303 -1.37556 1.33965 PRESSURE: 1956 0 0 0 0 0 0 0 0 0 GPRESSURE: 1956 0 0 0 0 0 0 0 0 0 ENERGY: 1956 122.0812 1303.0551 2916.7114 485.8928 -37.1149 -1418.2144 0.0000 25376.7472 0.0000 28749.1583 0.0000 28749.1583 28749.1583 0.0000 LINE MINIMIZER BRACKET: DX 0.000465129 6.60236e-07 DU -0.103378 9.08194e-06 DUDX -443.303 -1.37556 -0.747888 PRESSURE: 1957 0 0 0 0 0 0 0 0 0 GPRESSURE: 1957 0 0 0 0 0 0 0 0 0 ENERGY: 1957 122.0813 1303.0550 2916.7113 485.8928 -37.1149 -1418.2144 0.0000 25376.7473 0.0000 28749.1583 0.0000 28749.1583 28749.1583 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 457.874 TO 0.457874 PRESSURE: 1958 0 0 0 0 0 0 0 0 0 GPRESSURE: 1958 0 0 0 0 0 0 0 0 0 ENERGY: 1958 122.6485 1303.1178 2919.4613 487.3358 -37.1209 -1417.9286 0.0000 25376.1180 0.0000 28753.6319 0.0000 28753.6319 28753.6319 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0031982 DU 0 4.47359 DUDX -457.874 -457.874 3262.44 PRESSURE: 1959 0 0 0 0 0 0 0 0 0 GPRESSURE: 1959 0 0 0 0 0 0 0 0 0 ENERGY: 1959 122.0082 1302.9556 2916.7077 486.0364 -37.1157 -1418.1925 0.0000 25376.6681 0.0000 28749.0678 0.0000 28749.0678 28749.0678 0.0000 LINE MINIMIZER BRACKET: DX 0.000394357 0.00280384 DU -0.0905378 4.56412 DUDX -457.874 -1.06151 3262.44 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 121.9806 1302.9032 2916.7638 486.1445 -37.1163 -1418.1747 0.0000 25376.6120 0.0000 28749.1130 0.0000 28749.1130 28749.1130 0.0000 LINE MINIMIZER BRACKET: DX 0.000394357 0.000280384 DU -0.0905378 0.0452587 DUDX -457.874 -1.06151 323.934 PRESSURE: 1961 0 0 0 0 0 0 0 0 0 GPRESSURE: 1961 0 0 0 0 0 0 0 0 0 ENERGY: 1961 122.0046 1302.9496 2916.7111 486.0470 -37.1158 -1418.1908 0.0000 25376.6625 0.0000 28749.0682 0.0000 28749.0682 28749.0682 0.0000 LINE MINIMIZER BRACKET: DX 0.000394357 2.80384e-05 DU -0.0905378 0.00044884 DUDX -457.874 -1.06151 31.4296 PRESSURE: 1962 0 0 0 0 0 0 0 0 0 GPRESSURE: 1962 0 0 0 0 0 0 0 0 0 ENERGY: 1962 122.0079 1302.9550 2916.7080 486.0375 -37.1157 -1418.1924 0.0000 25376.6675 0.0000 28749.0678 0.0000 28749.0678 28749.0678 0.0000 LINE MINIMIZER BRACKET: DX 0.000394357 2.80384e-06 DU -0.0905378 4.10415e-05 DUDX -457.874 -1.06151 2.18754 PRESSURE: 1963 0 0 0 0 0 0 0 0 0 GPRESSURE: 1963 0 0 0 0 0 0 0 0 0 ENERGY: 1963 122.0082 1302.9555 2916.7078 486.0366 -37.1157 -1418.1925 0.0000 25376.6681 0.0000 28749.0678 0.0000 28749.0678 28749.0678 0.0000 LINE MINIMIZER BRACKET: DX 0.000394357 2.80384e-07 DU -0.0905378 4.94477e-05 DUDX -457.874 -1.06151 -0.736596 PRESSURE: 1964 0 0 0 0 0 0 0 0 0 GPRESSURE: 1964 0 0 0 0 0 0 0 0 0 ENERGY: 1964 122.0082 1302.9556 2916.7077 486.0364 -37.1157 -1418.1925 0.0000 25376.6681 0.0000 28749.0678 0.0000 28749.0678 28749.0678 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 432.219 TO 0.432219 PRESSURE: 1965 0 0 0 0 0 0 0 0 0 GPRESSURE: 1965 0 0 0 0 0 0 0 0 0 ENERGY: 1965 122.7154 1304.0405 2919.1354 487.0471 -37.1143 -1417.9268 0.0000 25376.0551 0.0000 28753.9525 0.0000 28753.9525 28753.9525 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0033451 DU 0 4.88472 DUDX -432.219 -432.219 3354.61 PRESSURE: 1966 0 0 0 0 0 0 0 0 0 GPRESSURE: 1966 0 0 0 0 0 0 0 0 0 ENERGY: 1966 121.9378 1302.9710 2916.6507 486.1188 -37.1156 -1418.1743 0.0000 25376.5967 0.0000 28748.9852 0.0000 28748.9852 28748.9852 0.0000 LINE MINIMIZER BRACKET: DX 0.000381991 0.00296311 DU -0.0825375 4.96726 DUDX -432.219 -0.161891 3354.61 LINE MINIMIZER REDUCING GRADIENT FROM 378.181 TO 0.378181 PRESSURE: 1967 0 0 0 0 0 0 0 0 0 GPRESSURE: 1967 0 0 0 0 0 0 0 0 0 ENERGY: 1967 122.9077 1302.9607 2920.4398 486.6763 -37.1269 -1417.8696 0.0000 25375.9979 0.0000 28753.9860 0.0000 28753.9860 28753.9860 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00377043 DU 0 5.00073 DUDX -378.181 -378.181 3032.9 PRESSURE: 1968 0 0 0 0 0 0 0 0 0 GPRESSURE: 1968 0 0 0 0 0 0 0 0 0 ENERGY: 1968 121.9000 1302.8609 2916.7372 486.1478 -37.1169 -1418.1519 0.0000 25376.5290 0.0000 28748.9061 0.0000 28748.9061 28748.9061 0.0000 LINE MINIMIZER BRACKET: DX 0.000418281 0.00335215 DU -0.079136 5.07986 DUDX -378.181 -0.199558 3032.9 LINE MINIMIZER REDUCING GRADIENT FROM 389.57 TO 0.38957 PRESSURE: 1969 0 0 0 0 0 0 0 0 0 GPRESSURE: 1969 0 0 0 0 0 0 0 0 0 ENERGY: 1969 123.2217 1302.0653 2920.3962 487.6705 -37.1160 -1418.0903 0.0000 25375.8791 0.0000 28754.0264 0.0000 28754.0264 28754.0264 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00362484 DU 0 5.12029 DUDX -389.57 -389.57 3213.51 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 121.8965 1302.6658 2916.8041 486.2788 -37.1169 -1418.1560 0.0000 25376.4574 0.0000 28748.8298 0.0000 28748.8298 28748.8298 0.0000 LINE MINIMIZER BRACKET: DX 0.000391795 0.00323304 DU -0.0763018 5.1966 DUDX -389.57 0.322039 3213.51 LINE MINIMIZER REDUCING GRADIENT FROM 364.652 TO 0.364652 PRESSURE: 1971 0 0 0 0 0 0 0 0 0 GPRESSURE: 1971 0 0 0 0 0 0 0 0 0 ENERGY: 1971 123.1420 1304.6114 2919.1887 485.9292 -37.1186 -1417.7163 0.0000 25375.7654 0.0000 28753.8018 0.0000 28753.8018 28753.8018 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0038343 DU 0 4.97196 DUDX -364.652 -364.652 2961.78 PRESSURE: 1972 0 0 0 0 0 0 0 0 0 GPRESSURE: 1972 0 0 0 0 0 0 0 0 0 ENERGY: 1972 121.8964 1302.7734 2916.7330 486.2057 -37.1172 -1418.1187 0.0000 25376.3802 0.0000 28748.7529 0.0000 28748.7529 28748.7529 0.0000 LINE MINIMIZER BRACKET: DX 0.000420795 0.0034135 DU -0.0768527 5.04881 DUDX -364.652 -0.512413 2961.78 PRESSURE: 1973 0 0 0 0 0 0 0 0 0 GPRESSURE: 1973 0 0 0 0 0 0 0 0 0 ENERGY: 1973 121.9211 1302.8799 2916.7355 486.1527 -37.1174 -1418.0865 0.0000 25376.3179 0.0000 28748.8033 0.0000 28748.8033 28748.8033 0.0000 LINE MINIMIZER BRACKET: DX 0.000420795 0.00034135 DU -0.0768527 0.0503086 DUDX -364.652 -0.512413 294.981 PRESSURE: 1974 0 0 0 0 0 0 0 0 0 GPRESSURE: 1974 0 0 0 0 0 0 0 0 0 ENERGY: 1974 121.8979 1302.7833 2916.7308 486.2001 -37.1172 -1418.1156 0.0000 25376.3740 0.0000 28748.7535 0.0000 28748.7535 28748.7535 0.0000 LINE MINIMIZER BRACKET: DX 0.000420795 3.4135e-05 DU -0.0768527 0.000537781 DUDX -364.652 -0.512413 29.0325 PRESSURE: 1975 0 0 0 0 0 0 0 0 0 GPRESSURE: 1975 0 0 0 0 0 0 0 0 0 ENERGY: 1975 121.8966 1302.7744 2916.7328 486.2051 -37.1172 -1418.1184 0.0000 25376.3796 0.0000 28748.7530 0.0000 28748.7530 28748.7530 0.0000 LINE MINIMIZER BRACKET: DX 0.000420795 3.4135e-06 DU -0.0768527 3.31256e-05 DUDX -364.652 -0.512413 2.44204 PRESSURE: 1976 0 0 0 0 0 0 0 0 0 GPRESSURE: 1976 0 0 0 0 0 0 0 0 0 ENERGY: 1976 121.8965 1302.7735 2916.7330 486.2056 -37.1172 -1418.1187 0.0000 25376.3802 0.0000 28748.7530 0.0000 28748.7530 28748.7530 0.0000 LINE MINIMIZER BRACKET: DX 0.000420795 3.4135e-07 DU -0.0768527 3.27931e-05 DUDX -364.652 -0.512413 -0.216987 PRESSURE: 1977 0 0 0 0 0 0 0 0 0 GPRESSURE: 1977 0 0 0 0 0 0 0 0 0 ENERGY: 1977 121.8964 1302.7734 2916.7330 486.2057 -37.1172 -1418.1187 0.0000 25376.3802 0.0000 28748.7529 0.0000 28748.7529 28748.7529 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 386.342 TO 0.386342 PRESSURE: 1978 0 0 0 0 0 0 0 0 0 GPRESSURE: 1978 0 0 0 0 0 0 0 0 0 ENERGY: 1978 123.5684 1302.7135 2919.1893 487.4330 -37.1324 -1418.0582 0.0000 25375.5853 0.0000 28753.2990 0.0000 28753.2990 28753.2990 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00360529 DU 0 4.54609 DUDX -386.342 -386.342 2911.58 PRESSURE: 1979 0 0 0 0 0 0 0 0 0 GPRESSURE: 1979 0 0 0 0 0 0 0 0 0 ENERGY: 1979 121.9403 1302.6634 2916.7081 486.3150 -37.1190 -1418.1223 0.0000 25376.2858 0.0000 28748.6712 0.0000 28748.6712 28748.6712 0.0000 LINE MINIMIZER BRACKET: DX 0.000422778 0.00318252 DU -0.0817592 4.62785 DUDX -386.342 -0.478677 2911.58 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 121.9998 1302.5985 2916.7442 486.4034 -37.1204 -1418.1232 0.0000 25376.2149 0.0000 28748.7173 0.0000 28748.7173 28748.7173 0.0000 LINE MINIMIZER BRACKET: DX 0.000422778 0.000318252 DU -0.0817592 0.046121 DUDX -386.342 -0.478677 290.072 PRESSURE: 1981 0 0 0 0 0 0 0 0 0 GPRESSURE: 1981 0 0 0 0 0 0 0 0 0 ENERGY: 1981 121.9452 1302.6562 2916.7096 486.3236 -37.1192 -1418.1225 0.0000 25376.2787 0.0000 28748.6716 0.0000 28748.6716 28748.6716 0.0000 LINE MINIMIZER BRACKET: DX 0.000422778 3.18252e-05 DU -0.0817592 0.000460022 DUDX -386.342 -0.478677 28.5726 PRESSURE: 1982 0 0 0 0 0 0 0 0 0 GPRESSURE: 1982 0 0 0 0 0 0 0 0 0 ENERGY: 1982 121.9408 1302.6626 2916.7082 486.3159 -37.1190 -1418.1224 0.0000 25376.2851 0.0000 28748.6712 0.0000 28748.6712 28748.6712 0.0000 LINE MINIMIZER BRACKET: DX 0.000422778 3.18252e-06 DU -0.0817592 5.77222e-05 DUDX -386.342 -0.478677 2.42642 PRESSURE: 1983 0 0 0 0 0 0 0 0 0 GPRESSURE: 1983 0 0 0 0 0 0 0 0 0 ENERGY: 1983 121.9403 1302.6633 2916.7081 486.3151 -37.1190 -1418.1223 0.0000 25376.2857 0.0000 28748.6712 0.0000 28748.6712 28748.6712 0.0000 LINE MINIMIZER BRACKET: DX 0.000422778 3.18252e-07 DU -0.0817592 7.24054e-06 DUDX -386.342 -0.478677 -0.188194 PRESSURE: 1984 0 0 0 0 0 0 0 0 0 GPRESSURE: 1984 0 0 0 0 0 0 0 0 0 ENERGY: 1984 121.9403 1302.6634 2916.7081 486.3150 -37.1190 -1418.1223 0.0000 25376.2858 0.0000 28748.6712 0.0000 28748.6712 28748.6712 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 377.269 TO 0.377269 PRESSURE: 1985 0 0 0 0 0 0 0 0 0 GPRESSURE: 1985 0 0 0 0 0 0 0 0 0 ENERGY: 1985 124.1447 1303.2983 2920.7532 484.5642 -37.1354 -1417.7442 0.0000 25375.4398 0.0000 28753.3205 0.0000 28753.3205 28753.3205 0.0000 LINE MINIMIZER BRACKET: DX 0 0.00367747 DU 0 4.64935 DUDX -377.269 -377.269 2910.18 PRESSURE: 1986 0 0 0 0 0 0 0 0 0 GPRESSURE: 1986 0 0 0 0 0 0 0 0 0 ENERGY: 1986 122.0177 1302.6430 2916.8724 486.0798 -37.1210 -1418.0880 0.0000 25376.1874 0.0000 28748.5914 0.0000 28748.5914 28748.5914 0.0000 LINE MINIMIZER BRACKET: DX 0.000422588 0.00325488 DU -0.0797948 4.72914 DUDX -377.269 -0.639957 2910.18 PRESSURE: 1987 0 0 0 0 0 0 0 0 0 GPRESSURE: 1987 0 0 0 0 0 0 0 0 0 ENERGY: 1987 122.1084 1302.6438 2917.0522 485.9046 -37.1225 -1418.0599 0.0000 25376.1118 0.0000 28748.6384 0.0000 28748.6384 28748.6384 0.0000 LINE MINIMIZER BRACKET: DX 0.000422588 0.000325488 DU -0.0797948 0.0470523 DUDX -377.269 -0.639957 289.582 PRESSURE: 1988 0 0 0 0 0 0 0 0 0 GPRESSURE: 1988 0 0 0 0 0 0 0 0 0 ENERGY: 1988 122.0256 1302.6425 2916.8883 486.0620 -37.1211 -1418.0853 0.0000 25376.1797 0.0000 28748.5918 0.0000 28748.5918 28748.5918 0.0000 LINE MINIMIZER BRACKET: DX 0.000422588 3.25488e-05 DU -0.0797948 0.000389902 DUDX -377.269 -0.639957 28.3766 PRESSURE: 1989 0 0 0 0 0 0 0 0 0 GPRESSURE: 1989 0 0 0 0 0 0 0 0 0 ENERGY: 1989 122.0185 1302.6430 2916.8740 486.0780 -37.1210 -1418.0877 0.0000 25376.1866 0.0000 28748.5914 0.0000 28748.5914 28748.5914 0.0000 LINE MINIMIZER BRACKET: DX 3.25488e-06 2.92939e-05 DU -3.19394e-05 0.000421842 DUDX -0.639957 2.26164 28.3766 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 122.0184 1302.6430 2916.8739 486.0782 -37.1210 -1418.0878 0.0000 25376.1867 0.0000 28748.5914 0.0000 28748.5914 28748.5914 0.0000 LINE MINIMIZER BRACKET: DX 3.25488e-07 2.92939e-05 DU -1.30218e-05 0.000421842 DUDX 1.97146 2.26164 28.3766 PRESSURE: 1991 0 0 0 0 0 0 0 0 0 GPRESSURE: 1991 0 0 0 0 0 0 0 0 0 ENERGY: 1991 122.0185 1302.6430 2916.8740 486.0780 -37.1210 -1418.0877 0.0000 25376.1866 0.0000 28748.5914 0.0000 28748.5914 28748.5914 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 352.67 TO 0.35267 PRESSURE: 1992 0 0 0 0 0 0 0 0 0 GPRESSURE: 1992 0 0 0 0 0 0 0 0 0 ENERGY: 1992 123.5567 1303.3809 2920.0438 485.6181 -37.1223 -1418.0220 0.0000 25375.2307 0.0000 28752.6858 0.0000 28752.6858 28752.6858 0.0000 LINE MINIMIZER BRACKET: DX 0 0.0038996 DU 0 4.09442 DUDX -352.67 -352.67 2455.23 PRESSURE: 1993 0 0 0 0 0 0 0 0 0 GPRESSURE: 1993 0 0 0 0 0 0 0 0 0 ENERGY: 1993 122.0909 1302.6631 2916.9090 485.9858 -37.1213 -1418.0878 0.0000 25376.0651 0.0000 28748.5049 0.0000 28748.5049 28748.5049 0.0000 LINE MINIMIZER BRACKET: DX 0.000490247 0.00340935 DU -0.0864995 4.18092 DUDX -352.67 -0.357481 2455.23 PRESSURE: 1994 0 0 0 0 0 0 0 0 0 GPRESSURE: 1994 0 0 0 0 0 0 0 0 0 ENERGY: 1994 122.1617 1302.6894 2916.9950 485.9275 -37.1214 -1418.0865 0.0000 25375.9808 0.0000 28748.5464 0.0000 28748.5464 28748.5464 0.0000 LINE MINIMIZER BRACKET: DX 0.000490247 0.000340935 DU -0.0864995 0.0415581 DUDX -352.67 -0.357481 244.704 PRESSURE: 1995 0 0 0 0 0 0 0 0 0 GPRESSURE: 1995 0 0 0 0 0 0 0 0 0 ENERGY: 1995 122.0972 1302.6653 2916.9153 485.9797 -37.1213 -1418.0877 0.0000 25376.0567 0.0000 28748.5052 0.0000 28748.5052 28748.5052 0.0000 LINE MINIMIZER BRACKET: DX 0.000490247 3.40935e-05 DU -0.0864995 0.000378932 DUDX -352.67 -0.357481 24.1463 PRESSURE: 1996 0 0 0 0 0 0 0 0 0 GPRESSURE: 1996 0 0 0 0 0 0 0 0 0 ENERGY: 1996 122.0915 1302.6633 2916.9096 485.9852 -37.1213 -1418.0878 0.0000 25376.0643 0.0000 28748.5049 0.0000 28748.5049 28748.5049 0.0000 LINE MINIMIZER BRACKET: DX 3.40935e-06 3.06841e-05 DU -2.38351e-06 0.000381315 DUDX -0.357481 2.09289 24.1463 PRESSURE: 1997 0 0 0 0 0 0 0 0 0 GPRESSURE: 1997 0 0 0 0 0 0 0 0 0 ENERGY: 1997 122.0913 1302.6632 2916.9094 485.9854 -37.1213 -1418.0878 0.0000 25376.0645 0.0000 28748.5048 0.0000 28748.5048 28748.5048 0.0000 LINE MINIMIZER BRACKET: DX 2.13152e-06 1.27783e-06 DU -6.76695e-05 6.5286e-05 DUDX -0.357481 1.17448 2.09289 PRESSURE: 1998 0 0 0 0 0 0 0 0 0 GPRESSURE: 1998 0 0 0 0 0 0 0 0 0 ENERGY: 1998 122.0913 1302.6632 2916.9093 485.9854 -37.1213 -1418.0878 0.0000 25376.0646 0.0000 28748.5048 0.0000 28748.5048 28748.5048 0.0000 LINE MINIMIZER BRACKET: DX 2.13152e-07 1.27783e-06 DU -5.55937e-06 6.5286e-05 DUDX 1.02131 1.17448 2.09289 PRESSURE: 1999 0 0 0 0 0 0 0 0 0 GPRESSURE: 1999 0 0 0 0 0 0 0 0 0 ENERGY: 1999 122.0913 1302.6632 2916.9094 485.9854 -37.1213 -1418.0878 0.0000 25376.0645 0.0000 28748.5048 0.0000 28748.5048 28748.5048 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 612.21 TO 0.61221 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: 39.1215, 0.0192135/step Wall: 39.3868, 0.0193366/step, 0 hours remaining, 90.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 122.0913 1302.6632 2916.9094 485.9854 -37.1213 -1418.0878 0.0000 25376.0645 0.0000 28748.5048 0.0000 28748.5048 28748.5048 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.000 seconds, 90.371 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, 90.371 MB of memory in use REINITIALIZING VELOCITIES AT STEP 2000 TO 300 KELVIN. TCL: Running for 500000 steps PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 122.0913 1302.6632 2916.9094 485.9854 -37.1213 -1418.0878 0.0000 25376.0645 4934.8335 33683.3383 301.4471 28748.5048 33682.1831 301.4471 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 1088.6004 2588.5657 3318.7940 599.9794 -36.7079 -1187.3732 0.0000 25428.5627 2896.3053 34696.7264 176.9224 31800.4211 34714.0699 169.6681 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 1218.1517 2655.7868 3361.1440 583.5015 -37.3265 -1159.8961 0.0000 25456.3536 3348.7119 35426.4268 204.5580 32077.7150 35444.8737 192.1291 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 1152.0047 2870.2072 3403.0297 619.9949 -37.6016 -1114.6126 0.0000 25455.2368 3600.8564 35949.1155 219.9604 32348.2591 35977.0138 210.1625 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 1304.9654 2973.3894 3424.6443 642.3806 -36.7842 -1155.6276 0.0000 25456.8526 3768.0367 36377.8573 230.1727 32609.8206 36401.6650 226.4105 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 1357.1148 3033.1270 3432.2253 645.3906 -36.0699 -1092.4896 0.0000 25478.7370 3903.5089 36721.5440 238.4481 32818.0351 36746.0618 237.5727 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 1413.9967 3024.2664 3481.8673 604.4168 -36.4685 -1096.0587 0.0000 25474.4894 4112.3395 36978.8488 251.2046 32866.5093 37011.2165 246.0786 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 1410.8689 3091.6147 3509.4693 646.0580 -36.0736 -1064.4607 0.0000 25442.1924 4211.3727 37211.0419 257.2541 32999.6692 37234.8364 252.8027 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 1421.4785 3179.8862 3481.8406 641.1686 -35.1919 -1050.4090 0.0000 25444.3121 4262.6900 37345.7750 260.3888 33083.0850 37379.4436 258.6506 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 1477.5061 3220.4637 3471.8108 654.3980 -36.0753 -1066.1289 0.0000 25454.4783 4314.5466 37490.9992 263.5565 33176.4526 37519.0680 263.1928 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: 51.9372, 0.0127839/step Wall: 52.2936, 0.0128744/step, 1.78453 hours remaining, 91.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 1510.3761 3262.4804 3530.8814 615.5028 -36.1286 -1051.7748 0.0000 25450.7965 4342.6894 37624.8233 265.2756 33282.1339 37654.9463 265.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.000 seconds, 91.191 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, 91.191 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 1523.1368 3301.6965 3503.9700 657.9927 -36.4099 -1109.3799 0.0000 25478.0324 4457.4643 37776.5030 272.2867 33319.0387 37808.7142 272.5216 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 1542.8585 3317.7780 3507.5332 623.3646 -35.6523 -1038.0672 0.0000 25460.5647 4503.9974 37882.3769 275.1292 33378.3795 37909.8494 274.9105 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 1570.3445 3299.1346 3478.3276 657.5616 -36.3413 -1091.8511 0.0000 25471.9400 4624.6073 37973.7232 282.4968 33349.1159 38009.5620 278.6791 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 1590.6086 3298.4905 3502.4079 670.5339 -35.0303 -1043.4389 0.0000 25437.1131 4614.5026 38035.1876 281.8795 33420.6849 38072.3860 281.6019 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 1605.1906 3293.3756 3482.8606 666.3219 -35.3302 -1079.2374 0.0000 25436.6570 4658.1147 38027.9527 284.5436 33369.8380 38062.8302 281.8920 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 1611.3029 3312.9446 3500.6827 631.9973 -36.3785 -1054.3275 0.0000 25440.1968 4669.3895 38075.8079 285.2323 33406.4183 38114.8335 283.2097 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 1652.0625 3297.0873 3539.2901 649.9830 -36.3320 -1102.5798 0.0000 25453.9634 4652.7764 38106.2510 284.2175 33453.4746 38142.6124 284.2404 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 1623.6248 3328.5934 3496.7506 663.5967 -36.5585 -1085.3591 0.0000 25452.8791 4707.2599 38150.7868 287.5456 33443.5270 38188.5048 285.4200 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 1671.7442 3306.9221 3541.4762 655.5213 -34.7355 -1119.4604 0.0000 25467.8296 4712.6244 38201.9218 287.8733 33489.2974 38235.8288 286.9597 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: 64.7033, 0.0127662/step Wall: 65.1517, 0.0128581/step, 1.77871 hours remaining, 91.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 1660.6250 3308.2577 3562.9528 689.1810 -34.1522 -1087.1806 0.0000 25451.3650 4685.5781 38236.6267 286.2212 33551.0487 38268.6779 289.3792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.000 seconds, 91.816 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, 91.816 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 1690.9165 3324.8992 3525.4580 668.7349 -34.8730 -1081.9257 0.0000 25452.0903 4663.5184 38208.8185 284.8737 33545.3001 38238.0516 288.5348 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 1627.6928 3330.7501 3500.2993 677.0866 -36.3223 -1028.6201 0.0000 25454.6594 4699.7041 38225.2500 287.0841 33525.5459 38262.5946 287.6569 LDB: ============= START OF LOAD BALANCING ============== 69.0829 LDB: ============== END OF LOAD BALANCING =============== 69.083 LDB: =============== DONE WITH MIGRATION ================ 69.0831 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 1630.0739 3313.7777 3517.0801 689.1445 -36.3822 -1084.3550 0.0000 25474.5515 4740.8832 38244.7737 289.5995 33503.8906 38279.4118 288.3949 LDB: ============= START OF LOAD BALANCING ============== 70.3883 LDB: ============== END OF LOAD BALANCING =============== 70.3883 LDB: =============== DONE WITH MIGRATION ================ 70.3885 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 1708.7036 3280.5128 3488.0543 704.7580 -35.8988 -1073.5313 0.0000 25481.0339 4712.8385 38266.4711 287.8864 33553.6326 38303.7218 289.7257 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 1683.7860 3385.4822 3513.8888 662.4091 -36.4405 -1057.3077 0.0000 25473.0225 4769.5284 38394.3689 291.3493 33624.8405 38430.1141 289.9068 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 1665.6661 3302.7179 3553.5707 702.8368 -36.2942 -1045.1688 0.0000 25440.2993 4812.2899 38395.9178 293.9615 33583.6278 38431.1029 294.0745 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 1693.8464 3337.1906 3533.1685 669.5256 -35.2756 -1014.5097 0.0000 25415.0008 4800.5913 38399.5380 293.2468 33598.9467 38438.3538 294.1742 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 1734.1139 3364.4587 3519.8421 675.4629 -35.9374 -1045.6118 0.0000 25418.2924 4814.6248 38445.2455 294.1041 33630.6207 38487.3139 294.8648 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 1738.9824 3371.3768 3508.4868 668.6700 -37.2103 -1062.4533 0.0000 25449.0707 4868.6520 38505.5751 297.4044 33636.9231 38543.2455 297.4663 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: 77.4899, 0.0127866/step Wall: 78.0307, 0.0128791/step, 1.77803 hours remaining, 91.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 1731.1771 3383.7251 3539.4429 690.7531 -37.1087 -1028.0369 0.0000 25418.5915 4834.6938 38533.2378 295.3300 33698.5440 38570.2497 297.2560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.000 seconds, 91.816 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, 91.816 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 1706.4645 3404.9022 3511.9157 694.8705 -35.1162 -1093.1813 0.0000 25432.3193 4815.0070 38437.1818 294.1274 33622.1748 38477.4796 295.4775 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 1726.8963 3334.0440 3535.1745 708.3148 -35.7183 -1077.7639 0.0000 25446.4177 4792.8789 38430.2441 292.7757 33637.3652 38471.3041 295.6471 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 1733.4736 3436.8297 3512.3448 648.9677 -36.4579 -1067.6438 0.0000 25469.1376 4830.0256 38526.6772 295.0448 33696.6516 38565.0936 295.8276 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 1719.9579 3396.8368 3489.0193 686.8845 -35.8340 -1070.2441 0.0000 25451.4837 4848.7519 38486.8562 296.1888 33638.1043 38527.1876 297.0932 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 1678.2745 3324.9655 3532.2569 665.6881 -35.6545 -1036.8860 0.0000 25428.7999 4929.1236 38486.5680 301.0983 33557.4444 38528.0010 297.4747 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 1761.3035 3323.4287 3523.8830 650.0677 -36.0476 -981.5201 0.0000 25416.6589 4832.1683 38489.9425 295.1757 33657.7742 38530.3531 298.1202 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 1713.6699 3367.1254 3514.6560 687.3890 -35.7406 -1061.4988 0.0000 25431.4771 4914.8499 38531.9279 300.2264 33617.0780 38574.7908 298.1174 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 1730.1906 3318.4795 3513.1785 692.8939 -35.9117 -1013.6129 0.0000 25431.8270 4932.5100 38569.5549 301.3052 33637.0449 38607.5947 300.1872 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 1703.7601 3312.0236 3518.7679 697.2530 -35.5339 -1035.9961 0.0000 25446.3552 4913.7669 38520.3967 300.1602 33606.6298 38558.6644 297.9143 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: 90.2614, 0.0127715/step Wall: 90.8931, 0.0128623/step, 1.77214 hours remaining, 91.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 1721.4592 3346.9514 3544.8292 681.9894 -36.2695 -1057.8393 0.0000 25460.3554 4887.3034 38548.7790 298.5437 33661.4756 38590.0727 298.8326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.000 seconds, 91.973 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 1683.5029 3352.8177 3528.6761 647.8756 -36.6043 -1070.3764 0.0000 25436.8273 4885.0958 38427.8147 298.4088 33542.7188 38475.9750 295.7575 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 1768.4749 3332.4723 3524.1018 668.3933 -36.3152 -1109.3006 0.0000 25467.8091 4889.7528 38505.3883 298.6933 33615.6355 38547.2484 297.2799 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 1722.0582 3295.8446 3551.4596 645.0092 -36.7850 -1086.6183 0.0000 25456.9232 4888.0720 38435.9635 298.5906 33547.8916 38476.7805 295.8877 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 1719.7334 3283.2078 3498.3114 686.1387 -36.3994 -1036.9816 0.0000 25430.5852 4876.3940 38420.9894 297.8773 33544.5954 38460.6051 296.0143 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 1734.1978 3285.1370 3486.9171 689.6169 -35.7699 -1034.7167 0.0000 25425.9662 4984.2987 38535.6470 304.4687 33551.3483 38574.6254 296.3578 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 1744.5279 3330.8137 3530.3180 702.9344 -35.9791 -1039.0572 0.0000 25432.9029 4866.3705 38532.8312 297.2650 33666.4606 38572.9752 298.6681 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 1783.0668 3281.5793 3523.0207 689.9651 -36.8885 -1035.0418 0.0000 25434.5590 4906.6351 38546.8958 299.7246 33640.2607 38587.9958 298.6317 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 1674.5102 3389.7317 3541.5256 697.8606 -36.8613 -1109.6409 0.0000 25452.8974 4901.3513 38511.3746 299.4018 33610.0233 38553.9771 299.2701 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 1725.9765 3379.4237 3514.7817 690.1857 -36.7641 -1073.7321 0.0000 25459.8824 4839.4515 38499.2054 295.6206 33659.7539 38537.7483 298.1928 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: 103.038, 0.0127764/step Wall: 103.763, 0.0128695/step, 1.76955 hours remaining, 91.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 1748.3576 3344.2010 3475.9835 654.7344 -35.9209 -1066.5851 0.0000 25428.6104 4911.2282 38460.6091 300.0052 33549.3809 38501.1722 296.5252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.000 seconds, 91.973 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 1744.2720 3323.0412 3523.8546 683.1647 -36.6698 -1075.4590 0.0000 25427.9918 4840.8783 38431.0739 295.7078 33590.1956 38471.5688 296.6413 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 1801.6173 3352.5644 3526.3496 680.2268 -35.7598 -1074.9622 0.0000 25427.3310 4842.5054 38519.8726 295.8072 33677.3671 38555.5756 298.5213 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 1677.9361 3344.0281 3512.8890 695.0526 -36.4488 -1074.5620 0.0000 25416.4640 4942.1583 38477.5173 301.8945 33535.3590 38516.6284 298.2792 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 1736.3944 3329.5988 3489.5090 688.9954 -35.7121 -1025.7731 0.0000 25406.4580 4790.2446 38379.7150 292.6148 33589.4705 38416.4182 295.7945 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 1734.9168 3328.6159 3511.9418 687.9495 -35.4499 -1093.2137 0.0000 25419.9686 4795.7823 38350.5113 292.9531 33554.7289 38391.8325 294.0989 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 1706.3000 3305.8038 3498.7507 694.6117 -34.1984 -1040.6817 0.0000 25416.5338 4872.2310 38419.3509 297.6230 33547.1199 38462.8741 295.8061 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 1689.2557 3353.3341 3530.4765 670.9720 -34.8268 -1083.5676 0.0000 25422.3239 4876.7342 38424.7020 297.8981 33547.9678 38472.9311 297.2357 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 1742.4893 3452.9536 3455.6911 657.4627 -34.5382 -1052.5345 0.0000 25414.5615 4790.8276 38426.9130 292.6504 33636.0854 38467.6316 296.1803 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 1735.8281 3324.9517 3510.8147 664.3807 -34.1364 -1077.4190 0.0000 25433.3888 4860.0856 38417.8942 296.8811 33557.8086 38460.4025 296.0641 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: 115.825, 0.012787/step Wall: 116.644, 0.0128814/step, 1.76761 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 1756.7351 3325.3394 3486.4238 706.5511 -34.4294 -1111.6429 0.0000 25448.6553 4831.2777 38408.9099 295.1213 33577.6323 38444.3263 295.1837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.000 seconds, 92.160 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 1724.5752 3354.6188 3499.8576 684.0424 -34.6085 -1035.6444 0.0000 25422.2432 4788.3894 38403.4737 292.5015 33615.0843 38442.5197 294.6651 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 1749.9994 3329.2120 3507.0395 703.0240 -35.7309 -1079.3494 0.0000 25427.6157 4796.5543 38398.3645 293.0002 33601.8102 38435.8822 294.6166 LDB: ============= START OF LOAD BALANCING ============== 120.58 LDB: ============== END OF LOAD BALANCING =============== 120.58 LDB: =============== DONE WITH MIGRATION ================ 120.581 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 1706.2863 3335.3665 3497.7550 666.6592 -35.1065 -1050.0162 0.0000 25406.7624 4838.8474 38366.5541 295.5837 33527.7067 38408.4791 293.6027 LDB: ============= START OF LOAD BALANCING ============== 121.886 LDB: ============== END OF LOAD BALANCING =============== 121.886 LDB: =============== DONE WITH MIGRATION ================ 121.886 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 1744.2224 3273.4356 3513.1195 689.9488 -35.6631 -1047.6773 0.0000 25415.9977 4859.6373 38413.0209 296.8537 33553.3836 38451.6325 295.7326 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 1766.0117 3381.9842 3495.3196 655.7020 -35.1888 -1131.0231 0.0000 25435.5439 4838.6675 38407.0170 295.5727 33568.3495 38445.6639 294.8570 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 1779.0623 3346.1105 3487.5732 668.6969 -36.2137 -1118.8546 0.0000 25468.8540 4760.4322 38355.6608 290.7937 33595.2285 38395.6204 295.3677 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 1797.8079 3284.1009 3471.0092 692.9318 -35.4842 -1043.1275 0.0000 25453.0450 4722.1891 38342.4721 288.4576 33620.2830 38377.1251 292.6878 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 1652.7906 3375.3622 3489.5196 692.0718 -35.7388 -1081.3887 0.0000 25444.5384 4849.3061 38386.4613 296.2226 33537.1551 38429.3433 294.3233 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 1697.0277 3293.3582 3523.9729 688.8590 -34.6533 -1041.0359 0.0000 25431.5973 4868.0337 38427.1595 297.3666 33559.1258 38468.8235 294.9798 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: 128.608, 0.0127829/step Wall: 129.521, 0.0128771/step, 1.76345 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 1827.4474 3422.5788 3521.9224 637.1697 -34.6055 -1146.8855 0.0000 25454.0847 4854.6780 38536.3900 296.5508 33681.7120 38577.3875 297.7123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.000 seconds, 92.160 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 1738.1909 3355.6947 3498.0002 689.9642 -34.3160 -1069.3084 0.0000 25405.8659 4916.8108 38500.9023 300.3462 33584.0915 38540.7342 299.1850 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 1795.2944 3417.6078 3500.3997 660.1209 -35.3834 -1041.2609 0.0000 25386.5975 4840.2501 38523.6260 295.6694 33683.3759 38566.5579 299.4836 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 1739.9780 3287.3646 3511.3012 679.3547 -35.4152 -1040.7964 0.0000 25406.4395 4902.8796 38451.1059 299.4952 33548.2263 38487.8779 297.8799 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 1736.7715 3396.1974 3503.0924 686.0276 -35.9356 -1070.3694 0.0000 25409.0781 4828.1662 38453.0282 294.9313 33624.8620 38493.2346 297.3032 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 1709.6699 3365.2295 3499.0946 685.4187 -33.8227 -1046.3716 0.0000 25426.6060 4879.4016 38485.2259 298.0610 33605.8243 38519.5790 297.8256 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 1769.1501 3332.1218 3517.2244 660.7878 -35.1317 -1080.8858 0.0000 25424.4605 4816.5517 38404.2789 294.2218 33587.7271 38442.1052 296.6111 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 1768.3050 3394.9073 3480.5956 659.2557 -35.0563 -1072.6533 0.0000 25411.2281 4875.9026 38482.4847 297.8473 33606.5821 38523.7160 297.7049 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 1707.0381 3324.9567 3540.4327 667.4612 -36.0116 -1077.2528 0.0000 25398.4199 4874.1962 38399.2405 297.7430 33525.0443 38435.5909 296.9883 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 1732.7201 3264.2914 3522.3035 695.4674 -36.6231 -1019.5699 0.0000 25392.7701 4801.0399 38352.3994 293.2742 33551.3595 38391.2317 294.3536 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: 141.381, 0.0127736/step Wall: 142.386, 0.0128652/step, 1.75824 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 1750.1124 3330.5748 3515.6483 654.4289 -36.0040 -1087.5429 0.0000 25397.9467 4910.8983 38436.0625 299.9850 33525.1641 38474.5977 295.4859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.000 seconds, 92.160 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 1701.3689 3402.3574 3519.8027 695.4850 -34.8999 -1053.3066 0.0000 25402.6618 4862.8037 38496.2731 297.0471 33633.4694 38530.7863 298.7246 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 1795.6609 3393.6789 3523.5401 677.2581 -34.9395 -1094.8305 0.0000 25426.3461 4886.7985 38573.5126 298.5128 33686.7141 38612.2131 299.9879 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 1743.2622 3407.6166 3535.5224 674.2411 -34.5921 -1108.6106 0.0000 25422.4990 4918.5320 38558.4707 300.4513 33639.9386 38599.0691 301.7598 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 1757.9725 3410.7704 3504.4527 678.8497 -35.3449 -1109.9165 0.0000 25433.1265 4877.2509 38517.1612 297.9296 33639.9103 38557.2065 299.6776 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 1728.6764 3344.7847 3550.7526 661.6308 -35.3977 -1127.1603 0.0000 25430.1792 4934.8090 38488.2745 301.4456 33553.4655 38529.8461 299.0569 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 1705.0490 3363.8237 3511.7734 693.4171 -34.5907 -1039.2670 0.0000 25390.8526 4903.5336 38494.5917 299.5351 33591.0581 38532.1261 298.2679 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 1773.4455 3479.9580 3500.8962 645.5108 -34.0549 -1101.3467 0.0000 25410.5302 4871.0665 38546.0056 297.5519 33674.9391 38581.0564 301.0772 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 1810.5137 3367.9292 3475.7671 687.0399 -34.8291 -1076.0616 0.0000 25391.5745 4918.5937 38540.5274 300.4551 33621.9337 38581.5531 300.9678 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 1767.5281 3365.3653 3527.3621 654.9871 -35.1003 -1068.5379 0.0000 25399.1551 4867.7181 38478.4776 297.3473 33610.7595 38521.9334 300.3700 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: 154.169, 0.012788/step Wall: 155.268, 0.0128814/step, 1.75687 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 1780.1257 3292.2276 3517.9335 681.9615 -35.4575 -1062.0435 0.0000 25397.7672 4895.1183 38467.6327 299.0211 33572.5144 38512.7375 298.0901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 1762.4046 3334.8244 3517.5269 661.3411 -35.0988 -1099.0896 0.0000 25409.4447 4922.3795 38473.7327 300.6863 33551.3532 38514.2478 297.9965 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 1770.8837 3371.3556 3525.6702 664.0103 -34.6355 -1095.2792 0.0000 25420.0807 4896.2258 38518.3116 299.0887 33622.0859 38558.1221 298.6872 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 1715.4629 3375.4215 3544.2921 702.4476 -35.2864 -1092.2384 0.0000 25381.9343 4886.0451 38478.0787 298.4668 33592.0336 38515.3652 298.4981 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 1810.1268 3380.4396 3517.3781 661.4200 -35.8205 -1096.5395 0.0000 25408.1158 4857.2758 38502.3960 296.7094 33645.1202 38539.3193 300.1309 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 1706.0948 3408.5656 3535.0313 659.7881 -35.3739 -1051.5060 0.0000 25389.5784 4840.0753 38452.2536 295.6587 33612.1783 38491.6095 298.3849 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 1720.2306 3452.6545 3519.7525 644.7934 -36.5597 -1069.8017 0.0000 25397.4352 4871.1704 38499.6752 297.5582 33628.5048 38539.2011 299.6308 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 1740.2120 3366.2382 3522.9730 668.3852 -35.5992 -1090.7735 0.0000 25414.8736 4866.2430 38452.5522 297.2572 33586.3092 38490.2803 298.0924 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 1714.1370 3371.1514 3492.9953 703.2206 -36.6067 -1131.1123 0.0000 25432.0894 4836.0175 38381.8923 295.4109 33545.8748 38425.5946 295.6962 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 1676.9818 3337.7456 3520.0126 678.3932 -35.8849 -1093.6841 0.0000 25442.4624 4864.3117 38390.3383 297.1392 33526.0266 38428.3868 295.8970 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: 166.975, 0.0128057/step Wall: 168.166, 0.0128986/step, 1.75565 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 1726.6755 3364.2860 3503.6734 688.4774 -34.7204 -1106.8735 0.0000 25428.3549 4861.3869 38431.2602 296.9606 33569.8733 38466.3872 296.2170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 1690.0833 3320.9371 3506.7822 676.6747 -35.4323 -1075.0863 0.0000 25414.5201 4825.5722 38324.0510 294.7728 33498.4789 38365.5013 296.0900 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 1723.5748 3368.0239 3514.3982 676.4006 -36.1154 -1084.2193 0.0000 25404.1822 4790.3403 38356.5853 292.6206 33566.2451 38396.4746 294.2205 LDB: ============= START OF LOAD BALANCING ============== 172.111 LDB: ============== END OF LOAD BALANCING =============== 172.111 LDB: =============== DONE WITH MIGRATION ================ 172.111 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 1705.7178 3366.0720 3491.3846 650.4990 -35.9084 -1074.9842 0.0000 25398.8974 4917.6634 38419.3417 300.3983 33501.6783 38459.2132 296.0183 LDB: ============= START OF LOAD BALANCING ============== 173.418 LDB: ============== END OF LOAD BALANCING =============== 173.418 LDB: =============== DONE WITH MIGRATION ================ 173.418 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 1739.7008 3263.4345 3474.5471 675.3788 -35.3584 -1012.2725 0.0000 25379.2980 4874.2831 38359.0114 297.7483 33484.7283 38399.4163 296.3727 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 1689.2225 3351.4165 3529.9629 674.7261 -35.6305 -1083.0358 0.0000 25397.0559 4913.3477 38437.0654 300.1346 33523.7177 38481.9813 296.9682 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 1774.5074 3303.9378 3497.0778 718.5460 -36.3014 -1065.5095 0.0000 25392.1948 4889.0123 38473.4649 298.6481 33584.4527 38512.0349 298.2964 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 1728.9256 3324.2052 3502.9788 670.0042 -35.8106 -1003.8479 0.0000 25386.0490 4880.5409 38453.0452 298.1306 33572.5043 38496.0109 298.8290 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 1711.4381 3415.4880 3461.1025 669.6760 -37.2824 -1077.7428 0.0000 25422.3946 4857.5265 38422.6005 296.7248 33565.0740 38462.3943 296.3736 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 1712.7982 3370.0789 3468.9769 654.7573 -35.8054 -1071.9700 0.0000 25409.3286 4870.5426 38378.7069 297.5198 33508.1644 38416.6699 295.5508 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: 179.766, 0.0127913/step Wall: 181.049, 0.0128832/step, 1.74997 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 1738.1974 3308.5452 3518.9131 673.4017 -35.8080 -1058.5826 0.0000 25382.5569 4857.8041 38385.0279 296.7417 33527.2237 38423.2360 295.7641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 1687.6200 3332.0907 3523.3269 671.6611 -36.0332 -1037.9737 0.0000 25377.3170 4872.1323 38390.1411 297.6170 33518.0088 38432.0537 295.6052 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 1731.8839 3327.2160 3517.0008 713.0708 -36.1889 -1060.6960 0.0000 25380.5260 4839.1822 38411.9946 295.6042 33572.8124 38449.8731 296.9047 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 1752.3562 3333.2141 3517.6894 657.2512 -36.1202 -1088.8015 0.0000 25404.6757 4897.4387 38437.7036 299.1628 33540.2649 38478.8436 297.5903 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 1740.7776 3393.5817 3479.5472 678.1756 -36.2155 -1050.1356 0.0000 25379.3033 4839.4715 38424.5058 295.6219 33585.0343 38466.1892 297.5338 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 1756.4931 3377.4641 3509.8203 710.9645 -37.1414 -1089.5631 0.0000 25398.0200 4787.8933 38413.9509 292.4712 33626.0576 38453.3429 296.2063 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 1760.9125 3325.2321 3494.7493 711.7377 -37.5246 -1065.5489 0.0000 25389.4732 4888.8463 38467.8776 298.6379 33579.0313 38503.2263 298.3022 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 1853.7053 3401.5464 3491.9025 690.5486 -38.1252 -1088.6118 0.0000 25409.8200 4818.2743 38539.0602 294.3270 33720.7859 38571.9300 299.7887 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 1816.0207 3311.1407 3462.8871 710.3315 -37.5303 -1035.4425 0.0000 25416.3140 4860.6700 38504.3912 296.9168 33643.7213 38545.5650 300.5166 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 1770.9268 3337.6942 3481.6612 721.5330 -37.6461 -1053.2164 0.0000 25409.9307 4888.7843 38519.6678 298.6342 33630.8835 38559.3258 300.4997 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: 192.569, 0.0128031/step Wall: 193.946, 0.0128961/step, 1.74814 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 1758.6682 3323.3097 3498.4294 709.4562 -37.9450 -1115.5942 0.0000 25412.7970 4909.7091 38458.8304 299.9124 33549.1213 38498.5182 300.1598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 1745.7338 3389.7823 3520.0351 691.1238 -36.6009 -1131.5167 0.0000 25418.1089 4908.6995 38505.3657 299.8507 33596.6662 38542.1549 299.6847 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 1752.2761 3392.2510 3504.6846 674.6098 -35.8504 -1073.2914 0.0000 25381.8236 4837.9971 38434.5005 295.5318 33596.5033 38476.5986 299.5173 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 1757.8555 3281.2080 3485.9096 712.4061 -37.2941 -1115.8443 0.0000 25396.8629 4907.8531 38388.9568 299.7990 33481.1037 38431.7338 297.3516 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 1750.1609 3375.3457 3508.3010 677.1498 -35.8636 -1046.2550 0.0000 25399.3676 4888.5651 38516.7714 298.6208 33628.2064 38550.8689 298.7240 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 1748.4624 3369.2151 3490.7097 679.7038 -36.3929 -1074.0313 0.0000 25394.0452 4900.2584 38471.9702 299.3351 33571.7118 38509.7484 298.9078 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 1713.3207 3349.3882 3495.4227 707.2611 -36.1417 -1065.8671 0.0000 25390.4174 4838.2481 38392.0493 295.5471 33553.8012 38431.1838 297.8754 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 1695.4102 3340.3993 3497.5192 694.4423 -36.9425 -1093.8598 0.0000 25393.3021 4857.3598 38347.6306 296.7146 33490.2708 38389.4643 295.9363 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 1747.2150 3302.5040 3492.7627 701.6570 -35.3169 -1075.0689 0.0000 25383.5977 4921.2359 38438.5865 300.6165 33517.3506 38481.8085 297.1880 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 1782.8905 3327.4106 3515.3739 662.5084 -35.5767 -1045.0735 0.0000 25400.3953 4858.1035 38466.0319 296.7600 33607.9284 38510.7935 298.1811 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: 205.363, 0.0127934/step Wall: 206.833, 0.012887/step, 1.74333 hours remaining, 92.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 1757.0591 3351.6739 3513.8364 665.2149 -35.2526 -1116.2352 0.0000 25410.5895 4950.8181 38497.7041 302.4235 33546.8860 38538.4034 299.1823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 1710.6097 3305.8777 3530.1692 730.0796 -37.1129 -1132.6564 0.0000 25423.4505 4895.0731 38425.4904 299.0183 33530.4173 38468.7643 298.2746 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 1787.4745 3346.7195 3487.3597 668.7745 -37.9846 -1067.8202 0.0000 25411.4738 4885.1057 38481.1029 298.4094 33595.9972 38518.4020 298.6256 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 1778.7297 3308.5760 3502.5739 681.1864 -37.2032 -1054.0933 0.0000 25399.2561 4887.3560 38466.3817 298.5469 33579.0257 38506.3533 298.2778 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 1740.0333 3412.9431 3550.6970 670.4214 -36.7176 -1074.4011 0.0000 25397.1394 4806.4873 38466.6029 293.6070 33660.1155 38508.4069 298.8440 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 1720.3521 3340.9571 3508.6649 714.0593 -36.7499 -1091.6836 0.0000 25391.6573 4870.5961 38417.8532 297.5231 33547.2571 38456.2009 297.8850 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 1752.2017 3325.2401 3539.2361 688.3112 -37.9827 -1071.3928 0.0000 25415.0328 4869.4441 38480.0906 297.4527 33610.6466 38517.3014 298.5169 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 1756.7221 3405.8576 3528.8425 672.0983 -36.6591 -1102.4026 0.0000 25412.3167 4946.6840 38583.4594 302.1710 33636.7754 38620.7548 300.8928 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 1701.0122 3352.2696 3569.4539 694.2390 -36.5559 -1086.2473 0.0000 25401.6927 4885.3390 38481.2033 298.4237 33595.8642 38522.1963 299.8762 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 1730.5194 3374.1299 3508.2133 699.3408 -36.9786 -1116.4478 0.0000 25409.3044 4966.1677 38534.2492 303.3612 33568.0815 38576.9075 300.4589 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: 218.157, 0.0127937/step Wall: 219.719, 0.0128866/step, 1.7397 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 1758.7738 3375.5784 3493.4763 682.6739 -36.8039 -1069.2727 0.0000 25428.3908 4929.9190 38562.7356 301.1469 33632.8167 38602.2132 301.1991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 1740.4564 3348.2607 3510.6552 708.5030 -36.5585 -1077.6604 0.0000 25400.8344 5010.4112 38604.9021 306.0638 33594.4908 38650.7296 302.2387 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 1760.6308 3379.3707 3527.0000 671.0702 -35.6036 -1112.7881 0.0000 25397.9153 4941.4954 38529.0906 301.8540 33587.5953 38570.8979 300.9611 LDB: ============= START OF LOAD BALANCING ============== 223.665 LDB: ============== END OF LOAD BALANCING =============== 223.665 LDB: =============== DONE WITH MIGRATION ================ 223.665 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 1780.8778 3406.1716 3549.1760 687.9510 -36.2144 -1134.3998 0.0000 25406.1711 4877.8373 38537.5706 297.9655 33659.7333 38577.7960 300.9209 LDB: ============= START OF LOAD BALANCING ============== 224.974 LDB: ============== END OF LOAD BALANCING =============== 224.974 LDB: =============== DONE WITH MIGRATION ================ 224.974 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 1711.1939 3398.8085 3527.8253 693.9101 -36.2872 -1103.8396 0.0000 25394.8365 4912.8587 38499.3063 300.1048 33586.4476 38539.2599 300.4531 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 1727.7586 3357.1703 3545.9862 682.5538 -37.0698 -1091.7201 0.0000 25398.9876 4943.8485 38527.5152 301.9978 33583.6667 38566.2927 299.9463 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 1774.2402 3370.8565 3521.2014 682.4000 -36.3818 -1056.4029 0.0000 25382.6717 4836.1285 38474.7136 295.4176 33638.5851 38512.4339 299.5327 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 1744.1233 3324.4902 3486.6630 659.2550 -36.8832 -1072.8543 0.0000 25409.7217 4919.4044 38433.9202 300.5046 33514.5158 38477.8145 298.4916 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 1727.4894 3411.9733 3511.5681 657.2647 -37.8660 -1086.8768 0.0000 25407.2931 4808.9280 38399.7738 293.7561 33590.8458 38436.2325 298.2585 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 1721.8478 3315.2118 3550.2357 695.5750 -38.0619 -1115.4759 0.0000 25426.9897 4766.6046 38322.9267 291.1707 33556.3221 38363.3364 294.7700 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: 230.977, 0.0128202/step Wall: 232.632, 0.012913/step, 1.73966 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 1689.6621 3270.7975 3535.2538 685.6359 -37.2603 -1117.6208 0.0000 25419.5309 4803.1337 38249.1327 293.4021 33445.9990 38291.9647 292.7031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 1716.6377 3372.9170 3490.4975 688.6696 -37.1007 -1111.2187 0.0000 25417.5291 4735.0745 38273.0060 289.2447 33537.9315 38310.0098 291.6987 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 1681.6135 3304.7587 3504.9176 667.7865 -36.6409 -1058.8218 0.0000 25379.8958 4806.9331 38250.4425 293.6342 33443.5094 38284.2031 293.7444 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 1722.7506 3292.1443 3535.0065 673.1063 -36.8067 -1086.8024 0.0000 25378.0077 4798.7370 38276.1434 293.1336 33477.4063 38315.3225 293.8529 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 1710.5435 3294.6275 3524.3038 681.3611 -35.9291 -1061.3129 0.0000 25373.2975 4865.9114 38352.8028 297.2369 33486.8914 38387.8306 293.9810 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 1751.0422 3430.9276 3461.0852 690.4171 -35.2947 -1122.1554 0.0000 25384.1532 4841.5748 38401.7499 295.7503 33560.1751 38439.0820 296.3076 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 1761.3520 3334.0609 3506.8360 703.2209 -34.6612 -1087.1093 0.0000 25381.0556 4834.9168 38399.6718 295.3436 33564.7550 38438.4575 297.8671 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 1755.2217 3364.9257 3498.2665 685.9848 -35.5668 -1098.3872 0.0000 25377.1828 4883.4342 38431.0618 298.3073 33547.6276 38467.9322 296.3323 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 1727.8282 3391.5180 3495.4258 676.3593 -36.0664 -1053.8292 0.0000 25395.7881 4863.0691 38460.0928 297.0633 33597.0238 38497.8857 299.8291 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 1712.1328 3398.4154 3495.8661 718.1658 -37.4318 -1044.2739 0.0000 25377.3354 4888.4054 38508.6151 298.6110 33620.2097 38544.7728 299.7909 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: 243.779, 0.0128019/step Wall: 245.533, 0.0129012/step, 1.7345 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 1732.6782 3392.3299 3517.6316 694.1830 -37.2092 -1103.4344 0.0000 25398.4678 4869.2127 38463.8595 297.4386 33594.6468 38501.3543 299.2954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 1786.9511 3327.5139 3493.3847 673.0526 -35.3863 -1081.9100 0.0000 25385.6397 4800.9754 38350.2211 293.2703 33549.2457 38386.1983 296.6284 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 1690.9672 3318.4215 3467.0020 676.7209 -35.7226 -1072.8922 0.0000 25411.4425 4871.4844 38327.4237 297.5774 33455.9393 38371.6165 295.1612 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 1763.6398 3307.8622 3489.7544 712.2558 -36.3510 -1092.0343 0.0000 25415.0385 4802.1241 38362.2895 293.3405 33560.1654 38400.2346 294.7302 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 1738.0329 3361.3086 3510.9648 689.7535 -36.2784 -1074.0789 0.0000 25388.4802 4841.8375 38420.0203 295.7664 33578.1828 38457.7192 296.5474 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 1763.2594 3385.7519 3489.4168 671.4993 -37.0760 -1058.5619 0.0000 25368.2832 4963.7662 38546.3389 303.2145 33582.5727 38586.9431 300.2590 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 1787.3954 3374.7395 3518.8813 690.2028 -36.0998 -1062.8369 0.0000 25352.4255 4905.0015 38529.7093 299.6248 33624.7078 38567.1330 301.8476 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 1754.4111 3363.8450 3482.5090 691.3887 -36.8450 -1027.9785 0.0000 25370.7627 4953.3448 38551.4377 302.5779 33598.0929 38592.5696 300.9654 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 1776.2420 3347.7167 3521.4912 717.6656 -36.8613 -1092.6585 0.0000 25403.6659 4949.6904 38586.9520 302.3546 33637.2616 38623.9307 302.0830 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 1765.0015 3383.5752 3542.3951 683.1044 -36.5716 -1119.8592 0.0000 25403.8972 4974.4657 38596.0084 303.8681 33621.5426 38636.7155 303.7719 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: 256.585, 0.0128062/step Wall: 258.438, 0.0129051/step, 1.73143 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 1766.9950 3445.4494 3508.7902 694.2889 -37.7051 -1081.0802 0.0000 25404.6093 4807.1859 38508.5335 293.6497 33701.3476 38545.3398 301.2470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 1804.3691 3378.8428 3509.4086 684.4794 -38.0418 -1106.2577 0.0000 25386.2846 4901.8143 38520.8994 299.4301 33619.0851 38560.2793 299.9041 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 1771.6553 3401.0022 3551.8122 664.0511 -38.4112 -1070.2228 0.0000 25378.4275 4891.0102 38549.3246 298.7701 33658.3144 38588.2448 300.4766 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 1758.9319 3354.3429 3560.2380 689.5296 -37.7687 -1083.7512 0.0000 25378.6651 4899.5183 38519.7059 299.2898 33620.1876 38561.3762 301.8646 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 1774.9373 3269.7582 3525.1213 694.2822 -37.1573 -1063.4684 0.0000 25384.5636 4894.1590 38442.1958 298.9625 33548.0368 38486.0748 299.0205 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 1735.0703 3308.7800 3539.8464 682.0251 -37.0354 -1066.5112 0.0000 25397.9647 4880.3099 38440.4497 298.1165 33560.1398 38486.2571 296.1663 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 1679.0617 3386.9026 3535.2798 697.1106 -36.6295 -1056.2527 0.0000 25362.9477 4901.9667 38470.3869 299.4394 33568.4202 38511.9949 298.7681 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 1745.8558 3350.1866 3537.2535 646.9549 -37.1435 -1024.9682 0.0000 25367.7086 4922.8912 38508.7390 300.7176 33585.8478 38548.1165 300.0699 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 1713.3049 3370.1982 3502.8523 683.8620 -37.6549 -1093.8782 0.0000 25385.8111 4992.7133 38517.2088 304.9827 33524.4954 38559.1638 300.3558 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 1777.8373 3350.0990 3511.7307 678.4817 -38.0254 -1044.0170 0.0000 25390.2354 4866.9012 38493.2428 297.2974 33626.3417 38528.9807 299.0023 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: 269.407, 0.0128223/step Wall: 271.353, 0.0129147/step, 1.72913 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 1745.6858 3337.0080 3469.9678 724.4896 -37.4700 -1051.7638 0.0000 25394.9435 4917.4516 38500.3125 300.3853 33582.8609 38541.7991 299.9752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 1736.8869 3427.9241 3509.1287 680.4633 -37.6830 -1104.6869 0.0000 25405.1218 4838.0426 38455.1976 295.5346 33617.1550 38496.3373 299.0500 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 1745.3532 3374.0331 3524.1931 674.4475 -38.0626 -1046.5440 0.0000 25391.7060 4931.2683 38556.3947 301.2293 33625.1264 38597.0778 300.0173 LDB: ============= START OF LOAD BALANCING ============== 275.293 LDB: ============== END OF LOAD BALANCING =============== 275.293 LDB: =============== DONE WITH MIGRATION ================ 275.293 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 1765.5299 3381.8611 3505.7700 699.4100 -38.3897 -1073.4984 0.0000 25400.8905 4995.0700 38636.6435 305.1267 33641.5735 38677.8954 303.5805 LDB: ============= START OF LOAD BALANCING ============== 276.601 LDB: ============== END OF LOAD BALANCING =============== 276.601 LDB: =============== DONE WITH MIGRATION ================ 276.602 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 1770.5916 3382.9665 3528.3571 692.0152 -38.3558 -1078.5230 0.0000 25407.5144 4983.7476 38648.3136 304.4350 33664.5660 38686.5477 304.4620 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 1778.5567 3365.3727 3504.5148 706.0467 -37.9121 -1112.6818 0.0000 25400.1376 4941.5810 38545.6155 301.8593 33604.0345 38584.1752 303.4350 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 1791.0597 3382.1684 3485.6254 687.6333 -38.3525 -1113.7997 0.0000 25389.5843 4905.6788 38489.5977 299.6662 33583.9189 38534.3467 301.2130 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 1754.9067 3362.6637 3486.1357 684.9691 -37.6480 -1062.4384 0.0000 25373.6796 4890.1777 38452.4461 298.7193 33562.2684 38495.2055 299.1871 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 1781.8557 3331.0678 3479.0695 696.7931 -36.9659 -1087.0581 0.0000 25379.8537 4945.9499 38490.5659 302.1262 33544.6159 38529.7096 298.7772 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 1812.6139 3366.1796 3484.7368 707.2542 -38.1623 -1082.3437 0.0000 25416.6879 4867.1825 38534.1489 297.3146 33666.9664 38574.0111 301.4165 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: 282.238, 0.0128307/step Wall: 284.278, 0.0129252/step, 1.72695 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 1775.3939 3322.3723 3535.1559 681.9621 -37.6260 -1048.8159 0.0000 25373.8428 4856.3729 38458.6579 296.6543 33602.2850 38498.4161 299.1477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 1737.2510 3427.2408 3488.7214 664.4279 -37.2879 -1085.4064 0.0000 25377.4948 4934.1035 38506.5451 301.4025 33572.4416 38544.4833 299.1039 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 1743.9653 3356.3165 3517.2239 674.3465 -37.6431 -1069.5225 0.0000 25377.5446 4904.3771 38466.6084 299.5867 33562.2313 38499.3976 298.2846 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 1680.9203 3362.7663 3531.3869 718.9259 -38.0204 -1089.9451 0.0000 25409.9138 4816.3831 38392.3307 294.2115 33575.9476 38430.7635 298.4484 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 1739.4230 3397.8902 3511.3583 688.8848 -36.8232 -1054.9584 0.0000 25395.8294 4830.3444 38471.9486 295.0643 33641.6041 38508.5845 298.0021 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 1674.7708 3342.9657 3557.4795 698.2180 -36.6091 -1101.4076 0.0000 25405.8254 4904.3412 38445.5839 299.5845 33541.2426 38489.1820 298.2593 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 1726.5594 3389.1226 3515.8864 701.7672 -36.4531 -1139.5512 0.0000 25431.1016 4858.2308 38446.6637 296.7678 33588.4328 38484.0823 298.4104 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 1741.9219 3378.5766 3482.2264 688.8565 -37.5794 -1103.6087 0.0000 25414.2522 4876.9763 38441.6218 297.9129 33564.6455 38486.7419 298.5116 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 1736.4736 3353.3625 3465.9271 709.3101 -38.5610 -1071.3085 0.0000 25399.4434 4867.6667 38422.3140 297.3442 33554.6472 38461.3649 296.7059 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 1690.1601 3310.3813 3534.8614 696.9729 -38.6325 -1068.5775 0.0000 25394.1667 4871.3167 38390.6489 297.5671 33519.3322 38432.1555 296.8292 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: 295.064, 0.0128265/step Wall: 297.2, 0.0129218/step, 1.72291 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 1682.0659 3316.1834 3561.2605 722.3830 -38.6159 -1152.9456 0.0000 25409.5438 4811.9969 38311.8720 293.9436 33499.8751 38354.8326 295.0612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 1709.9981 3352.8864 3544.0998 698.6595 -38.5369 -1089.1402 0.0000 25398.2888 4771.9377 38348.1932 291.4965 33576.2555 38387.8202 293.8275 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 1678.4485 3390.8821 3551.1794 679.2704 -37.7765 -1151.4345 0.0000 25407.6392 4861.0958 38379.3045 296.9428 33518.2087 38415.9624 295.7405 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 1738.9387 3294.2450 3499.7117 695.5898 -37.6191 -1097.4212 0.0000 25422.1858 4847.9164 38363.5472 296.1377 33515.6307 38403.3199 295.7692 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 1751.8593 3340.5151 3541.3638 656.3370 -37.9201 -1107.5628 0.0000 25423.9965 4814.1861 38382.7749 294.0773 33568.5887 38419.7207 294.9679 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 1689.6741 3301.4705 3505.3311 707.1327 -38.0332 -1108.9722 0.0000 25417.9901 4866.2203 38340.8134 297.2558 33474.5932 38382.7607 295.9974 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 1703.6723 3336.1722 3491.0452 707.3834 -38.0816 -1082.2016 0.0000 25403.7227 4900.5960 38422.3087 299.3557 33521.7127 38459.1722 296.3006 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 1720.8630 3411.7479 3503.6957 691.9315 -37.2762 -1076.0355 0.0000 25392.6549 4887.3673 38494.9485 298.5476 33607.5812 38537.7554 298.7055 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 1691.6535 3356.2258 3566.6871 706.5812 -37.9099 -1097.2707 0.0000 25405.2300 4929.9338 38521.1308 301.1478 33591.1970 38561.4656 300.0034 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 1748.0217 3350.2849 3505.9157 680.2812 -38.1972 -1088.2155 0.0000 25411.5137 4927.8360 38497.4406 301.0197 33569.6046 38528.8777 299.8748 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: 307.896, 0.0128313/step Wall: 310.122, 0.0129221/step, 1.71936 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 1733.3181 3328.5540 3504.6615 685.0751 -37.4740 -1071.9696 0.0000 25410.9040 4874.2345 38427.3036 297.7454 33553.0691 38462.9625 299.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 0 0 0 0 0 0 0 0 0 GPRESSURE: 23100 0 0 0 0 0 0 0 0 0 PRESSAVG: 23100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23100 0 0 0 0 0 0 0 0 0 ENERGY: 23100 1819.0225 3334.8420 3481.6568 683.5400 -37.8444 -1129.2255 0.0000 25415.1875 4919.7165 38486.8953 300.5237 33567.1788 38526.6229 297.4655 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 1817.0420 3408.8188 3505.7063 692.0413 -37.1549 -1162.6500 0.0000 25406.4001 4798.6012 38428.8048 293.1253 33630.2036 38464.8253 298.0528 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 1737.1584 3368.3000 3475.0854 662.6891 -37.1639 -1061.3362 0.0000 25387.0704 4867.1206 38398.9237 297.3108 33531.8031 38439.9777 297.4877 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 1723.7198 3287.3536 3497.6267 689.9827 -36.9426 -1080.7031 0.0000 25397.6292 4853.5385 38332.2048 296.4811 33478.6663 38372.2338 294.8840 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 1741.4725 3374.1098 3482.1072 687.4068 -36.5439 -1099.6980 0.0000 25403.2255 4871.1220 38423.2019 297.5552 33552.0799 38463.7629 297.1051 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 1745.8307 3337.0791 3529.7649 695.0029 -36.7763 -1058.4287 0.0000 25401.8802 4830.2135 38444.5665 295.0563 33614.3529 38485.2531 297.2001 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 1751.1656 3386.5695 3548.3419 679.4138 -37.4010 -1137.5311 0.0000 25412.3775 4856.7871 38459.7233 296.6796 33602.9362 38499.4237 297.7614 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 1780.0324 3392.6780 3514.8129 706.8271 -37.4817 -1084.6762 0.0000 25404.6942 4801.9545 38478.8413 293.3301 33676.8868 38518.5477 297.5121 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 1760.8839 3360.9598 3531.3957 661.6760 -37.3545 -1068.2177 0.0000 25409.5223 4870.0630 38488.9285 297.4906 33618.8655 38530.1177 299.2099 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: 320.715, 0.0128198/step Wall: 323.036, 0.0129141/step, 1.7147 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 1794.1274 3326.9948 3537.9223 669.5956 -37.1269 -1088.5030 0.0000 25383.7117 4901.8602 38488.5821 299.4329 33586.7219 38530.6169 299.0029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 1767.4624 3344.8723 3533.2247 686.8934 -37.5453 -1097.4106 0.0000 25401.6221 4893.3148 38492.4339 298.9109 33599.1191 38536.9679 298.2853 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 1782.6372 3393.4657 3491.7132 698.5055 -37.1520 -1055.0165 0.0000 25388.4219 4926.7709 38589.3459 300.9546 33662.5750 38624.0885 299.9695 LDB: ============= START OF LOAD BALANCING ============== 326.989 LDB: ============== END OF LOAD BALANCING =============== 326.989 LDB: =============== DONE WITH MIGRATION ================ 326.989 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 1768.0427 3297.1009 3506.9485 710.0918 -37.5566 -1065.0171 0.0000 25381.4800 4962.7009 38523.7911 303.1494 33561.0902 38566.1712 299.0998 LDB: ============= START OF LOAD BALANCING ============== 328.302 LDB: ============== END OF LOAD BALANCING =============== 328.302 LDB: =============== DONE WITH MIGRATION ================ 328.302 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 1797.1024 3435.3527 3476.5956 655.9737 -36.7993 -1086.5064 0.0000 25382.5539 4948.9243 38573.1968 302.3078 33624.2725 38612.0147 301.3575 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 1759.2447 3305.6588 3510.9109 698.6268 -36.5522 -1074.8706 0.0000 25371.1956 4915.7776 38449.9916 300.2831 33534.2140 38490.0047 299.8732 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 1696.2624 3408.8903 3504.3277 707.5511 -36.7647 -1091.4569 0.0000 25405.0312 4925.0415 38518.8825 300.8489 33593.8410 38560.4169 300.1722 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 1771.1812 3356.9634 3534.1713 716.6367 -36.3734 -1064.9003 0.0000 25400.1916 4899.7215 38577.5920 299.3023 33677.8706 38616.1176 301.4674 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 1791.5067 3379.8751 3547.8135 695.5676 -37.9999 -1091.2896 0.0000 25403.7570 4857.3094 38546.5399 296.7115 33689.2305 38582.9882 300.8458 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 1753.5662 3371.5301 3549.8277 707.4244 -37.7386 -1081.5397 0.0000 25384.6886 4850.6910 38498.4497 296.3072 33647.7587 38533.4103 299.8946 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: 333.565, 0.0128492/step Wall: 335.98, 0.0129434/step, 1.715 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 1788.3947 3339.2101 3510.7397 696.7893 -36.8283 -1093.4640 0.0000 25392.3188 4885.3959 38482.5561 298.4272 33597.1603 38522.3394 298.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 1720.5985 3382.2722 3551.4988 669.3076 -36.7915 -1082.6696 0.0000 25395.8619 4941.9035 38541.9815 301.8790 33600.0780 38583.3586 299.6325 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 1803.6263 3407.0231 3533.9917 660.4406 -37.2069 -1030.0017 0.0000 25370.5905 4916.6839 38625.1475 300.3384 33708.4636 38662.0462 303.1346 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 1737.1114 3382.5358 3505.5337 703.7424 -36.6699 -1068.0116 0.0000 25376.1831 4943.7245 38544.1494 301.9902 33600.4249 38582.7270 301.2160 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 1795.6545 3354.5896 3508.1504 682.9254 -36.8629 -1079.9383 0.0000 25382.7008 4882.1372 38489.3567 298.2281 33607.2195 38529.9757 300.6079 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 1777.2696 3357.0805 3491.5269 709.4141 -38.2045 -1099.5722 0.0000 25387.1527 4849.3507 38434.0178 296.2253 33584.6671 38475.0126 297.7883 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 1742.7698 3372.9915 3504.5457 677.1647 -37.3532 -1090.2718 0.0000 25396.2205 4797.5580 38363.6251 293.0615 33566.0671 38404.7293 296.4657 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 1754.9489 3302.9966 3505.9345 695.6764 -37.4334 -1100.6448 0.0000 25369.1123 4843.7514 38334.3419 295.8833 33490.5905 38372.1896 295.5623 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 1706.1145 3336.6926 3487.2585 672.2636 -35.7785 -1052.7119 0.0000 25332.1663 4896.0481 38342.0532 299.0779 33446.0051 38384.7115 294.0036 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 1721.5969 3297.8119 3514.7960 658.6356 -35.0643 -1091.9896 0.0000 25348.7290 4888.6213 38303.1369 298.6242 33414.5156 38346.4614 295.0155 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: 346.392, 0.0128274/step Wall: 348.902, 0.0129218/step, 1.70854 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 1752.6993 3323.9816 3522.7934 669.2839 -36.2664 -1104.9480 0.0000 25380.9975 4795.5034 38304.0447 292.9360 33508.5413 38343.2206 294.5997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 1799.0747 3303.6241 3526.5451 654.2587 -36.9981 -1067.9260 0.0000 25407.7139 4727.1944 38313.4868 288.7633 33586.2924 38353.5887 293.6392 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 1760.9035 3360.4480 3515.7601 677.3383 -36.5518 -1127.2922 0.0000 25396.5580 4776.6133 38323.7772 291.7821 33547.1639 38361.0493 293.7894 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 1755.6833 3295.1194 3498.5154 674.5596 -36.6591 -1005.0783 0.0000 25362.1016 4815.9369 38360.1788 294.1842 33544.2419 38400.5679 295.3275 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 1753.7334 3334.7247 3548.6103 684.8335 -36.7122 -1102.5129 0.0000 25394.5636 4873.9272 38451.1678 297.7266 33577.2406 38486.9940 295.8868 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 1768.1063 3395.3746 3506.0457 684.9844 -36.4272 -1064.5589 0.0000 25379.0189 4868.4341 38500.9779 297.3911 33632.5438 38543.1730 298.5732 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 1774.0404 3356.2261 3514.4977 673.0347 -35.9979 -1035.6751 0.0000 25367.6789 4825.1999 38439.0046 294.7501 33613.8047 38474.3394 298.6499 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 1738.5194 3347.8219 3507.6724 662.0786 -36.0347 -1079.0211 0.0000 25375.2469 4828.5040 38344.7875 294.9519 33516.2835 38383.3060 296.7963 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 1754.9746 3275.8463 3481.6784 727.0694 -36.5118 -1057.2146 0.0000 25358.0872 4826.9286 38330.8581 294.8557 33503.9295 38373.4819 295.1208 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 1773.1724 3369.0674 3518.8836 684.6315 -36.4585 -1134.3510 0.0000 25394.5369 4894.7258 38464.2081 298.9971 33569.4822 38504.0848 297.0359 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: 359.186, 0.0127942/step Wall: 361.79, 0.0128883/step, 1.70053 hours remaining, 92.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 1751.7595 3336.2263 3519.8736 682.0340 -37.0549 -1078.8264 0.0000 25399.0705 4954.4486 38527.5311 302.6453 33573.0825 38563.5400 299.7468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 1717.1120 3372.2103 3525.0003 702.6953 -38.8539 -1064.4034 0.0000 25398.4837 4965.0519 38577.2961 303.2930 33612.2443 38620.3006 301.4256 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 1800.6528 3436.4992 3509.6498 663.9443 -38.1377 -1088.8625 0.0000 25405.1369 4951.6472 38640.5302 302.4742 33688.8830 38681.6769 302.6189 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 1773.6596 3393.6447 3536.4568 685.6857 -36.0183 -1090.4333 0.0000 25391.3746 5012.9703 38667.3401 306.2201 33654.3698 38706.2058 303.5172 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 1791.3687 3368.9583 3556.5074 707.4018 -36.8862 -1021.2285 0.0000 25370.4961 4978.8966 38715.5140 304.1387 33736.6175 38753.6805 305.1172 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 1736.6075 3363.1699 3518.8204 699.3206 -36.8574 -1078.5899 0.0000 25376.7103 4969.3891 38548.5705 303.5579 33579.1814 38588.7754 303.4579 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 1808.2427 3427.5040 3491.8733 665.4613 -35.8232 -1026.6750 0.0000 25357.3265 4930.0990 38618.0086 301.1579 33687.9096 38656.4007 302.7232 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 1743.8170 3386.7193 3495.9093 691.8450 -35.9264 -1076.3704 0.0000 25353.9500 5038.1882 38598.1319 307.7606 33559.9438 38643.5504 304.2316 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 1808.7122 3306.8335 3536.0670 710.0376 -34.9904 -1061.5781 0.0000 25360.4982 4996.8380 38622.4178 305.2347 33625.5798 38662.6675 302.7510 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 1747.0921 3298.0448 3507.5617 700.8900 -34.2443 -1021.8256 0.0000 25360.2683 4979.0327 38536.8197 304.1470 33557.7870 38577.0683 302.8007 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: 371.997, 0.0128103/step Wall: 374.692, 0.0129022/step, 1.69878 hours remaining, 92.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 1768.0412 3449.1919 3479.2152 664.2796 -36.4458 -1051.5311 0.0000 25370.8339 4880.2956 38523.8804 298.1156 33643.5848 38563.8924 300.5867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 1742.7976 3349.1373 3519.2539 684.5715 -37.7363 -1069.9496 0.0000 25357.5919 4953.8787 38499.5451 302.6105 33545.6664 38540.0956 300.0837 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 1743.2854 3368.9107 3473.8559 707.2185 -37.6895 -1066.1773 0.0000 25370.1474 4953.0809 38512.6321 302.5618 33559.5511 38555.0219 301.4186 LDB: ============= START OF LOAD BALANCING ============== 378.632 LDB: ============== END OF LOAD BALANCING =============== 378.632 LDB: =============== DONE WITH MIGRATION ================ 378.632 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 1701.2971 3358.6383 3495.5145 727.6928 -35.9215 -1019.0766 0.0000 25353.2775 4889.6846 38471.1066 298.6892 33581.4220 38510.4009 299.1943 LDB: ============= START OF LOAD BALANCING ============== 379.942 LDB: ============== END OF LOAD BALANCING =============== 379.942 LDB: =============== DONE WITH MIGRATION ================ 379.942 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 1763.4185 3366.3079 3458.2062 686.9498 -35.2612 -1080.3168 0.0000 25379.6448 4968.9279 38507.8771 303.5298 33538.9492 38548.8528 300.4883 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 1679.6591 3403.0485 3501.4185 686.8016 -35.6384 -1062.5930 0.0000 25386.8685 4863.3358 38422.9005 297.0796 33559.5648 38465.8399 300.0012 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 1730.4938 3408.4956 3512.2252 690.8678 -34.8662 -1095.1616 0.0000 25401.4410 4772.2147 38385.7104 291.5134 33613.4956 38424.8100 296.3327 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 1752.9936 3306.9984 3503.6762 702.2117 -34.6167 -1088.5570 0.0000 25378.6757 4987.5496 38508.9315 304.6673 33521.3819 38554.9210 297.6675 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 1739.9913 3372.4774 3528.8991 672.5228 -35.2362 -1033.9344 0.0000 25363.2269 4910.2783 38518.2252 299.9471 33607.9470 38559.9728 299.7279 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 1733.8224 3412.4987 3490.4764 696.3549 -35.5695 -1038.8426 0.0000 25351.8773 4902.6242 38513.2417 299.4796 33610.6176 38555.4727 299.6290 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: 384.81, 0.0128136/step Wall: 387.601, 0.0129087/step, 1.69606 hours remaining, 92.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 1740.8207 3442.0821 3511.8830 682.4182 -35.4149 -1042.7938 0.0000 25355.3643 4868.7820 38523.1416 297.4123 33654.3596 38559.8574 299.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 1751.3272 3350.0545 3520.3166 711.8299 -35.3500 -1037.7853 0.0000 25348.8126 4856.6753 38465.8808 296.6728 33609.2055 38508.5762 299.1185 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 1727.4346 3467.0260 3497.9976 685.6451 -35.4567 -1047.5999 0.0000 25341.7572 4815.2394 38452.0432 294.1416 33636.8039 38495.9720 299.4152 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 1724.6029 3388.9459 3523.3487 688.1146 -35.8746 -1098.6569 0.0000 25357.6279 4866.1310 38414.2396 297.2504 33548.1086 38454.7208 299.0600 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 1739.0036 3364.8454 3495.7456 679.6885 -37.1324 -1049.0077 0.0000 25342.8865 4864.3087 38400.3382 297.1390 33536.0295 38441.2666 297.6847 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 1779.7023 3367.4783 3495.0187 684.8841 -36.7630 -1086.9572 0.0000 25367.9572 4860.2358 38431.5563 296.8903 33571.3205 38470.6580 297.4750 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 1766.8260 3366.6143 3518.1223 665.7833 -35.6920 -1052.8157 0.0000 25364.7546 4964.9408 38558.5338 303.2862 33593.5930 38603.5698 299.0329 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 1710.3445 3361.9643 3494.8573 649.8806 -36.6637 -1031.1121 0.0000 25374.6698 4947.0807 38471.0214 302.1952 33523.9407 38515.5598 300.3047 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 1781.7004 3400.1924 3487.9240 670.5699 -36.9711 -1057.5734 0.0000 25390.3106 4845.3129 38481.4657 295.9787 33636.1528 38521.2759 300.1250 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 1691.3588 3406.6467 3495.3291 685.3516 -37.7946 -1032.1598 0.0000 25378.5571 4875.3401 38462.6292 297.8129 33587.2890 38502.2601 300.1220 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: 397.617, 0.0128069/step Wall: 400.502, 0.0129014/step, 1.69152 hours remaining, 92.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 1732.0360 3320.9405 3501.9712 718.3541 -37.3760 -1009.6060 0.0000 25340.5320 4980.1921 38547.0438 304.2179 33566.8517 38589.9899 298.8281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 1759.1659 3367.1101 3475.0984 724.3400 -36.4170 -1062.6337 0.0000 25357.4210 4992.9405 38577.0253 304.9966 33584.0848 38614.9678 302.5879 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 1720.7485 3381.1992 3493.4751 717.0527 -37.5619 -1098.6818 0.0000 25383.5919 4927.9502 38487.7739 301.0266 33559.8237 38526.2992 301.2401 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 1758.5399 3382.2662 3532.0890 685.8090 -38.0120 -1071.4259 0.0000 25385.0197 4855.7705 38490.0563 296.6175 33634.2858 38529.0011 299.5680 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 1765.2092 3382.8514 3520.9964 670.9000 -37.1863 -1105.2987 0.0000 25411.7077 4861.7616 38470.9413 296.9835 33609.1797 38510.9991 298.9190 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 1714.2008 3357.6986 3528.6612 687.9925 -36.1310 -1039.2345 0.0000 25386.5777 4918.3654 38518.1308 300.4411 33599.7654 38557.8891 301.0502 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 1787.9467 3364.6182 3483.8245 673.4360 -36.4512 -1075.6479 0.0000 25381.5769 4866.0987 38445.4018 297.2484 33579.3032 38484.2270 299.2091 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 1743.9825 3433.3447 3501.8117 699.3223 -35.8263 -1101.6272 0.0000 25383.5027 4829.9208 38454.4311 295.0384 33624.5103 38492.7036 299.4690 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 1740.8384 3407.0615 3467.5677 687.5894 -36.7258 -1103.1722 0.0000 25395.3983 4911.1516 38469.7089 300.0005 33558.5573 38513.9283 298.4923 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 1734.4019 3326.4644 3515.4461 681.4137 -35.8623 -1098.6984 0.0000 25404.4856 4899.0320 38426.6829 299.2601 33527.6510 38467.0180 298.7423 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: 410.413, 0.0127957/step Wall: 413.39, 0.0128879/step, 1.68617 hours remaining, 92.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 1795.9089 3390.9342 3516.6613 654.0776 -36.6893 -1047.1474 0.0000 25378.0194 4861.2765 38513.0412 296.9538 33651.7647 38546.5177 300.8057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 1709.5372 3397.7361 3495.9244 674.1641 -36.7159 -1084.9130 0.0000 25411.9690 4889.6656 38457.3676 298.6880 33567.7020 38493.4670 299.5546 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 1684.6482 3419.2161 3510.9840 682.2166 -36.4213 -1086.2582 0.0000 25421.3834 4863.7809 38459.5496 297.1068 33595.7687 38501.8066 297.7542 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 1731.3791 3370.1886 3463.5923 693.3902 -35.3276 -1068.0436 0.0000 25377.0866 4846.3224 38378.5880 296.0403 33532.2656 38418.7695 296.6967 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 1752.4200 3310.8582 3506.0468 686.1730 -36.5163 -1042.7683 0.0000 25390.2828 4873.0664 38439.5625 297.6740 33566.4961 38472.9508 296.9692 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 1756.1702 3335.7247 3494.0517 657.2111 -35.7772 -1074.1936 0.0000 25394.5932 4937.0411 38464.8212 301.5819 33527.7801 38502.8009 298.5907 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 1768.6045 3418.3842 3500.0023 701.6097 -35.6498 -1102.4595 0.0000 25385.5651 4837.1854 38473.2419 295.4822 33636.0565 38517.1912 299.2584 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 1783.3301 3325.4229 3489.7693 687.1295 -35.4423 -1041.9176 0.0000 25374.9561 4942.2784 38525.5264 301.9019 33583.2480 38564.2283 299.8622 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 1827.7758 3391.7549 3491.8647 711.6545 -35.7626 -1124.7160 0.0000 25387.4372 4888.9528 38538.9613 298.6444 33650.0085 38576.4721 300.3557 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 1743.3633 3378.0004 3516.2736 676.8466 -35.8058 -1032.6965 0.0000 25364.8716 4910.6301 38521.4834 299.9686 33610.8533 38559.7266 301.6029 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: 423.222, 0.0128087/step Wall: 426.294, 0.0129041/step, 1.68471 hours remaining, 92.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 1751.3165 3359.0850 3534.2776 659.1222 -35.0768 -1038.9493 0.0000 25379.2532 4876.3619 38485.3903 297.8753 33609.0284 38523.7744 300.3916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 1776.6349 3419.3965 3524.8893 675.9971 -35.2626 -1089.3288 0.0000 25384.4690 4924.6140 38581.4096 300.8228 33656.7956 38612.2371 301.3865 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 1807.5774 3436.1935 3537.7492 702.8816 -36.4947 -1126.7710 0.0000 25393.0797 4933.5604 38647.7761 301.3693 33714.2158 38687.4967 303.0138 LDB: ============= START OF LOAD BALANCING ============== 430.247 LDB: ============== END OF LOAD BALANCING =============== 430.247 LDB: =============== DONE WITH MIGRATION ================ 430.247 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 1734.8139 3370.5852 3571.0299 729.2525 -36.1255 -1062.7879 0.0000 25368.6514 4920.2957 38595.7151 300.5590 33675.4194 38635.5733 303.9728 LDB: ============= START OF LOAD BALANCING ============== 431.561 LDB: ============== END OF LOAD BALANCING =============== 431.561 LDB: =============== DONE WITH MIGRATION ================ 431.561 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 1745.3282 3415.5967 3522.3894 673.8383 -37.8536 -1078.9678 0.0000 25377.2405 4965.9519 38583.5236 303.3480 33617.5718 38625.1800 302.8417 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 1762.9605 3445.5771 3514.3959 696.4888 -37.0611 -1070.4331 0.0000 25371.7203 4914.8978 38598.5461 300.2293 33683.6484 38639.9406 302.0825 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 1733.2074 3406.7937 3521.2780 720.4033 -35.0268 -1111.2376 0.0000 25389.2990 4939.5294 38564.2464 301.7340 33624.7170 38609.8914 302.1714 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 1766.9082 3399.5586 3521.8238 653.5194 -34.5360 -1065.9901 0.0000 25359.5071 4963.2093 38564.0003 303.1804 33600.7909 38601.2137 303.3212 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 1772.7268 3361.1814 3501.2618 713.7777 -35.9550 -1080.4052 0.0000 25353.2212 4960.5319 38546.3406 303.0169 33585.8086 38583.3543 304.0465 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 1733.4012 3404.0888 3500.0469 676.4411 -36.1123 -1065.1698 0.0000 25361.3535 4942.9643 38517.0137 301.9438 33574.0493 38558.2837 300.8915 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: 436.065, 0.0128432/step Wall: 439.229, 0.0129348/step, 1.68512 hours remaining, 92.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 1744.3443 3399.8963 3495.1138 667.7955 -36.5899 -1096.6788 0.0000 25388.1696 4947.9750 38510.0257 302.2499 33562.0508 38550.1512 301.4078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 1793.5095 3393.0189 3479.6491 669.8868 -36.0930 -1093.6073 0.0000 25380.2650 4875.1591 38461.7882 297.8019 33586.6291 38504.8161 299.8488 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 1781.2130 3368.0774 3496.3468 729.1987 -37.2793 -1110.0904 0.0000 25369.1645 4849.2123 38445.8431 296.2169 33596.6308 38487.8948 299.5983 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 1794.7958 3288.0616 3505.5088 684.9463 -36.6133 -1099.8447 0.0000 25358.8408 4843.3100 38339.0053 295.8563 33495.6953 38379.5684 296.9682 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 1762.4144 3341.5996 3462.5965 675.1632 -35.6374 -1110.4040 0.0000 25357.8667 4913.9746 38367.5736 300.1729 33453.5990 38408.6466 296.3127 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 1774.6387 3363.1795 3497.4079 660.8322 -36.5987 -1097.5498 0.0000 25368.8263 4867.8433 38398.5795 297.3550 33530.7362 38436.0217 297.5907 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 1782.5639 3303.7163 3507.1430 687.6618 -36.9056 -1104.1437 0.0000 25353.3672 4939.0454 38432.4482 301.7044 33493.4029 38472.5464 297.8728 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 1781.7091 3335.3699 3506.0408 711.6632 -37.2652 -1049.9114 0.0000 25353.0360 4866.2770 38466.9193 297.2593 33600.6423 38503.8194 300.0035 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 1751.6083 3377.9251 3507.4374 693.9408 -37.6224 -1101.9168 0.0000 25367.3094 4968.4014 38527.0832 303.4976 33558.6818 38568.1148 301.7108 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 1738.2732 3372.4456 3508.1370 683.5955 -36.8825 -1027.3167 0.0000 25357.3924 4945.5473 38541.1918 302.1016 33595.6445 38579.8600 302.0303 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: 448.873, 0.012808/step Wall: 452.132, 0.0129034/step, 1.67744 hours remaining, 92.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 1802.6121 3327.6380 3490.6504 665.8212 -35.9081 -1083.8042 0.0000 25367.1561 4982.3514 38516.5169 304.3498 33534.1655 38560.6417 300.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 1764.0358 3472.3508 3511.2690 671.7967 -36.0403 -1111.2926 0.0000 25370.4794 4805.2344 38447.8331 293.5305 33642.5987 38485.8371 300.1679 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 1764.6824 3278.1057 3531.2717 690.7826 -36.8651 -1035.4709 0.0000 25358.5867 4848.8274 38399.9206 296.1934 33551.0932 38440.8958 298.0367 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 1735.9140 3321.1136 3499.1035 683.9422 -37.8386 -1109.7765 0.0000 25384.9957 4890.4611 38367.9150 298.7366 33477.4540 38404.9727 296.8362 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 1734.3401 3393.4026 3481.4354 715.9542 -36.4294 -1093.2965 0.0000 25365.8630 4874.4092 38435.6786 297.7560 33561.2694 38478.9561 298.6419 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 1790.4073 3298.2950 3514.1309 693.6407 -36.5509 -1085.5234 0.0000 25339.4764 4877.8534 38391.7295 297.9664 33513.8760 38432.3211 298.6984 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 1756.0243 3302.0594 3539.5030 709.4528 -36.4346 -1084.8770 0.0000 25345.2100 4849.1941 38380.1320 296.2158 33530.9379 38417.8469 296.4089 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 1743.5467 3400.9331 3510.6282 688.4371 -37.3058 -1090.0156 0.0000 25331.4336 4805.4580 38353.1153 293.5441 33547.6573 38391.2796 296.8827 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 1731.7221 3285.9936 3547.9780 698.4787 -37.1254 -1112.3394 0.0000 25352.9702 4919.2965 38386.9744 300.4980 33467.6779 38431.2293 296.9716 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 1784.0953 3371.7506 3506.9993 687.3653 -35.1513 -1083.5492 0.0000 25350.7649 4837.0281 38419.3030 295.4726 33582.2749 38463.9745 297.6196 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: 461.702, 0.0128288/step Wall: 465.055, 0.0129223/step, 1.67631 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 1783.8776 3371.6485 3525.6006 671.6533 -35.3713 -1091.7018 0.0000 25346.0459 4871.3630 38443.1158 297.5700 33571.7528 38481.8943 298.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 1755.0867 3345.6662 3504.8674 673.8909 -35.9146 -1074.1956 0.0000 25367.6400 4843.0187 38380.0597 295.8385 33537.0409 38416.7103 298.2813 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 1726.7947 3402.1173 3499.9850 698.0697 -35.3208 -1053.3333 0.0000 25357.2636 4791.6034 38387.1796 292.6978 33595.5762 38429.3592 298.4323 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 1713.5341 3295.4217 3517.6961 696.4717 -35.2376 -1068.5636 0.0000 25323.8743 4919.1377 38362.3343 300.4883 33443.1966 38405.7864 297.4422 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 1775.2531 3418.5349 3504.8294 658.8892 -36.6118 -1067.0193 0.0000 25325.1351 4823.1240 38402.1347 294.6233 33579.0106 38440.2044 297.0628 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 1734.5994 3356.1579 3529.1580 695.4127 -36.9628 -1090.1412 0.0000 25320.4610 4875.3478 38384.0329 297.8134 33508.6850 38428.9824 297.3793 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 1748.8649 3320.5645 3518.5663 701.2935 -36.3841 -1111.3837 0.0000 25360.7228 4910.1122 38412.3564 299.9370 33502.2442 38447.5235 299.6330 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 1751.4365 3315.1058 3487.3713 717.8044 -35.5162 -1118.2275 0.0000 25399.1235 4869.1367 38386.2345 297.4340 33517.0978 38427.4144 297.8337 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 1733.0260 3357.4256 3528.6649 682.1101 -35.6261 -1162.9933 0.0000 25400.6923 4848.7545 38352.0541 296.1889 33503.2996 38392.8864 297.3857 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 1750.4306 3333.7662 3520.0143 704.5278 -36.1334 -1088.7414 0.0000 25344.3631 4873.8196 38402.0469 297.7200 33528.2274 38444.2714 296.4402 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: 474.533, 0.0128318/step Wall: 477.983, 0.0129287/step, 1.67355 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 1751.9792 3278.1515 3526.5431 712.3757 -36.1833 -1105.7420 0.0000 25359.2296 4935.6182 38421.9720 301.4950 33486.3538 38463.3695 298.7561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 1751.1943 3419.0375 3518.4685 691.0976 -36.6769 -1052.3762 0.0000 25346.0538 4878.8264 38515.6251 298.0259 33636.7986 38557.9901 299.5900 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 1752.5753 3390.4859 3522.0973 673.6255 -36.5446 -1082.6782 0.0000 25349.5069 4921.2231 38490.2911 300.6157 33569.0680 38530.8222 299.7220 LDB: ============= START OF LOAD BALANCING ============== 481.928 LDB: ============== END OF LOAD BALANCING =============== 481.928 LDB: =============== DONE WITH MIGRATION ================ 481.928 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 1722.4872 3340.1907 3519.7340 669.1449 -35.5070 -1046.2379 0.0000 25325.0840 4886.6856 38381.5816 298.5060 33494.8960 38423.7579 297.1223 LDB: ============= START OF LOAD BALANCING ============== 483.238 LDB: ============== END OF LOAD BALANCING =============== 483.238 LDB: =============== DONE WITH MIGRATION ================ 483.238 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 1728.5819 3337.1689 3537.3500 689.3137 -35.7661 -1106.1959 0.0000 25368.9997 4865.7235 38385.1758 297.2255 33519.4523 38425.8464 296.9393 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 1739.4776 3389.1572 3510.5263 681.4708 -35.8781 -1123.2738 0.0000 25354.7205 4765.3703 38281.5710 291.0953 33516.2007 38322.9722 295.4289 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 1729.4169 3344.9043 3484.8431 705.8010 -36.0858 -1084.3476 0.0000 25342.6072 4871.8042 38358.9431 297.5969 33487.1390 38402.8717 295.7804 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 1761.0555 3329.9727 3521.6416 687.9776 -35.1501 -1054.0617 0.0000 25338.7995 4826.8932 38377.1283 294.8535 33550.2351 38418.5520 296.5719 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 1716.3420 3405.0541 3474.2374 677.3824 -34.5823 -1113.1922 0.0000 25364.5448 4891.1420 38380.9282 298.7782 33489.7862 38424.9363 297.4135 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 1727.4377 3342.8911 3509.1999 706.7913 -35.5061 -1096.9839 0.0000 25355.3192 4852.5783 38361.7275 296.4225 33509.1492 38402.8237 297.1770 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: 487.363, 0.0128297/step Wall: 490.914, 0.0129303/step, 1.67016 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 1756.2233 3331.6972 3524.5767 701.6680 -35.5195 -1114.0831 0.0000 25359.0700 4847.9143 38371.5470 296.1376 33523.6327 38408.9580 297.2268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 1755.0653 3302.2238 3514.2236 689.6424 -34.8353 -1106.3130 0.0000 25359.0185 4886.6628 38365.6882 298.5046 33479.0253 38407.0390 297.3856 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 1766.9325 3396.4680 3508.9864 696.1653 -36.1065 -1131.0773 0.0000 25350.8447 4852.2901 38404.5032 296.4049 33552.2131 38441.0673 298.5654 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 1773.4613 3341.5309 3489.8766 690.5529 -36.4982 -1113.8530 0.0000 25327.2799 4844.4960 38316.8463 295.9288 33472.3503 38356.7265 297.0528 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 1733.4613 3381.8706 3551.6318 670.0655 -35.9085 -1071.6193 0.0000 25323.8057 4802.0721 38355.3792 293.3373 33553.3070 38397.5108 295.7992 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 1750.0537 3304.9676 3520.7773 683.2483 -36.7368 -1058.8343 0.0000 25322.4908 4902.0857 38388.0524 299.4467 33485.9667 38426.3862 297.0775 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 1726.7798 3326.1127 3546.7839 684.6396 -37.1025 -1032.5882 0.0000 25336.6260 4787.6779 38338.9292 292.4580 33551.2514 38377.8625 297.1596 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 1715.8838 3279.1996 3504.6279 717.9040 -35.8776 -1071.1326 0.0000 25347.6790 4806.6929 38264.9769 293.6196 33458.2840 38304.9924 294.7256 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 1728.1091 3288.8481 3476.3646 697.7881 -35.8841 -1080.6362 0.0000 25370.8035 4856.2667 38301.6598 296.6478 33445.3931 38343.0160 294.7090 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 1750.0809 3299.2719 3523.5194 706.3353 -35.2423 -1075.7053 0.0000 25337.7940 4843.6186 38349.6724 295.8752 33506.0539 38383.8148 295.1270 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: 500.185, 0.0128221/step Wall: 503.828, 0.0129141/step, 1.66448 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 1754.7766 3350.5479 3515.1244 673.0924 -36.0788 -1099.6058 0.0000 25318.0011 4784.1221 38259.9798 292.2408 33475.8576 38298.4053 296.9981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 1720.7002 3328.8682 3546.8821 722.0588 -35.2603 -1088.6735 0.0000 25311.1077 4848.7691 38354.4523 296.1898 33505.6832 38392.6335 295.8563 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 1720.0199 3359.8866 3554.5090 695.4114 -35.5513 -1171.2463 0.0000 25337.7886 4891.5954 38352.4132 298.8059 33460.8178 38394.8756 296.4186 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 1758.0398 3328.3015 3519.9614 702.1622 -36.3069 -1037.4483 0.0000 25326.4098 4852.1883 38413.3078 296.3987 33561.1195 38447.7724 296.5952 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 1733.8772 3282.5440 3545.5706 695.2055 -36.4638 -1087.5697 0.0000 25349.4381 4964.2354 38446.8373 303.2431 33482.6019 38484.7523 299.7232 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 1738.8122 3363.1494 3548.5886 701.0131 -36.4225 -1119.9906 0.0000 25374.2080 4854.4861 38423.8442 296.5390 33569.3581 38461.4472 298.5628 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 1739.5684 3293.3381 3531.1086 721.8619 -36.0373 -1054.9701 0.0000 25330.5858 4899.3376 38424.7931 299.2788 33525.4555 38460.4375 298.5618 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 1754.0784 3345.2708 3552.2597 701.6875 -36.1748 -1085.9750 0.0000 25326.1396 4881.6795 38438.9657 298.2002 33557.2862 38478.2513 299.4108 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 1722.0836 3346.3139 3526.1758 690.6098 -36.7332 -1069.0245 0.0000 25323.1977 4871.1084 38373.7315 297.5544 33502.6231 38417.0952 296.7222 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 1791.8309 3327.2107 3518.9752 683.2987 -35.6271 -1094.7087 0.0000 25327.2560 4857.0300 38375.2658 296.6944 33518.2357 38412.1617 298.2180 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: 512.983, 0.0127979/step Wall: 516.723, 0.0128955/step, 1.65851 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 1698.0449 3343.0070 3543.2031 719.7897 -35.6912 -1063.6692 0.0000 25341.7461 4943.3553 38489.7856 301.9677 33546.4303 38534.9730 298.1931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 1763.7202 3392.1771 3544.3624 691.3506 -36.5830 -1103.2481 0.0000 25341.1491 4891.2902 38484.2184 298.7872 33592.9282 38519.5623 301.1131 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 1762.1846 3359.9169 3554.6295 720.8737 -36.5110 -1056.5817 0.0000 25317.7988 4878.7983 38501.1090 298.0242 33622.3107 38539.7309 300.4669 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 1736.6219 3421.6832 3509.0303 674.1713 -36.0194 -1101.0350 0.0000 25334.8780 4979.8483 38519.1786 304.1968 33539.3304 38556.5999 301.5459 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 1709.2240 3387.1833 3530.4427 717.2915 -35.9489 -1058.3580 0.0000 25302.4094 4920.6111 38472.8550 300.5783 33552.2440 38518.0803 301.9614 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 1735.9446 3329.1989 3581.5933 688.3461 -34.9961 -1062.7389 0.0000 25305.3342 4896.8371 38439.5192 299.1261 33542.6821 38483.9763 300.5085 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 1717.3667 3390.0782 3543.8190 745.4650 -35.1010 -1073.5253 0.0000 25285.4204 4876.6912 38450.2140 297.8954 33573.5229 38485.8457 299.7905 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 1790.5824 3343.4772 3529.9108 676.5104 -34.7627 -1075.5054 0.0000 25321.8063 4906.2553 38458.2743 299.7014 33552.0190 38500.5199 298.8104 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 1787.2099 3285.8518 3551.6618 732.8134 -35.1237 -1049.7732 0.0000 25316.2333 4852.2934 38441.1669 296.4051 33588.8735 38478.6305 300.2109 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 1740.9539 3333.6394 3546.7453 705.8494 -36.3957 -1056.3917 0.0000 25317.0893 4906.2638 38457.7536 299.7019 33551.4899 38494.3107 299.6251 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: 525.792, 0.0128087/step Wall: 529.626, 0.0129026/step, 1.65583 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 1799.5238 3332.6236 3576.0302 690.4686 -36.2664 -1081.4297 0.0000 25356.7956 4883.4455 38521.1913 298.3080 33637.7458 38563.0447 300.5669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 1747.1570 3343.5345 3570.6944 709.7669 -35.7238 -1012.6944 0.0000 25320.6505 4920.4376 38563.8227 300.5677 33643.3851 38601.1269 303.1011 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 1754.1350 3440.0022 3525.6914 666.7311 -36.0324 -1077.4213 0.0000 25343.5762 4951.8357 38568.5179 302.4857 33616.6823 38606.7544 302.9580 LDB: ============= START OF LOAD BALANCING ============== 533.572 LDB: ============== END OF LOAD BALANCING =============== 533.572 LDB: =============== DONE WITH MIGRATION ================ 533.572 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 1731.9420 3335.9559 3512.4899 700.9042 -36.9443 -1057.9317 0.0000 25355.0049 4975.3552 38516.7762 303.9224 33541.4210 38556.9027 302.6166 LDB: ============= START OF LOAD BALANCING ============== 534.883 LDB: ============== END OF LOAD BALANCING =============== 534.883 LDB: =============== DONE WITH MIGRATION ================ 534.883 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 1763.1561 3342.5489 3554.4884 721.7298 -36.0364 -1101.0150 0.0000 25366.6128 4943.3172 38554.8017 301.9653 33611.4845 38592.8047 302.9623 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 1773.5387 3315.2452 3546.3671 727.0196 -35.7319 -1046.1196 0.0000 25335.5368 4945.2261 38561.0820 302.0819 33615.8558 38602.0200 302.8110 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 1774.5576 3397.7373 3564.5179 682.7561 -36.6613 -1059.7382 0.0000 25331.6375 4881.2408 38536.0477 298.1734 33654.8069 38579.3085 302.8711 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 1797.2005 3278.5245 3569.0143 707.7125 -37.5586 -1034.7490 0.0000 25317.8172 4870.1479 38468.1092 297.4957 33597.9613 38506.6742 300.6409 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 1706.7942 3328.3659 3546.8754 727.0723 -35.6470 -1124.4068 0.0000 25347.7712 5029.1177 38525.9430 307.2065 33496.8253 38564.7560 301.0673 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 1725.0708 3199.4692 3565.9977 720.7037 -35.2473 -1032.3145 0.0000 25339.5028 4983.4038 38466.5861 304.4140 33483.1823 38505.9822 302.5202 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: 538.62, 0.0128278/step Wall: 542.55, 0.0129241/step, 1.65501 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 1781.4732 3317.5048 3575.7860 665.6824 -36.1173 -1112.9974 0.0000 25320.9223 4908.4232 38420.6772 299.8338 33512.2541 38463.3145 299.8250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 1734.7499 3338.3295 3579.0698 707.2590 -37.0424 -1038.5304 0.0000 25301.6568 4837.1737 38422.6659 295.4815 33585.4922 38462.6792 299.8573 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 1735.9551 3342.8868 3595.9947 674.4000 -36.1613 -1086.5135 0.0000 25306.9794 4917.4414 38450.9827 300.3847 33533.5412 38493.3894 300.2461 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 1767.2026 3357.9156 3516.6428 705.9895 -36.6393 -1150.9623 0.0000 25339.0955 4964.2025 38463.4468 303.2411 33499.2443 38505.5062 300.6111 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 1764.1453 3370.8786 3492.0658 689.1352 -35.5435 -1089.5246 0.0000 25350.3283 4873.7021 38415.1871 297.7129 33541.4850 38455.1755 300.9552 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 1745.5326 3369.3559 3539.5210 678.3527 -36.5983 -1131.4597 0.0000 25356.2007 4891.9043 38412.8092 298.8247 33520.9048 38450.4862 298.7565 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 1723.0757 3336.9579 3519.1143 684.5368 -36.5389 -1084.6495 0.0000 25340.2268 4924.5855 38407.3086 300.8211 33482.7231 38446.5730 298.8708 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 1732.3574 3348.9052 3592.0890 680.2674 -36.8451 -1097.4954 0.0000 25316.5769 4912.9648 38448.8201 300.1112 33535.8553 38491.5726 299.6388 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 1723.9556 3398.5552 3542.0815 661.3445 -36.4366 -1056.7213 0.0000 25287.0100 4921.0820 38440.8710 300.6071 33519.7889 38481.1974 300.1369 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 1745.3162 3338.0542 3547.3931 729.2357 -37.2708 -1019.3215 0.0000 25275.6639 4895.3370 38474.4079 299.0344 33579.0709 38515.2840 300.1406 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: 551.453, 0.0128335/step Wall: 555.475, 0.0129253/step, 1.65157 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 1751.5107 3385.5797 3545.2123 672.5721 -37.7140 -1123.0828 0.0000 25332.6658 4854.2990 38381.0428 296.5276 33526.7438 38421.3915 298.4769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 1721.0594 3328.8564 3513.5123 692.0995 -36.6987 -1049.9305 0.0000 25299.4543 5005.5426 38473.8954 305.7664 33468.3528 38517.0079 299.4539 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 1775.0877 3281.0463 3553.8636 684.1328 -35.8997 -1084.0984 0.0000 25316.1180 4964.9234 38455.1737 303.2852 33490.2503 38497.7246 300.9938 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 1753.1882 3320.5491 3500.2075 722.8514 -34.8792 -1051.1827 0.0000 25323.0878 4919.8964 38453.7185 300.5347 33533.8221 38496.4190 299.1536 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 1750.8202 3365.7764 3474.0986 696.3200 -33.8109 -1085.1417 0.0000 25303.9628 4967.5332 38439.5586 303.4446 33472.0253 38485.0959 300.3265 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 1760.6049 3383.8390 3513.3588 673.5832 -33.6256 -1120.5595 0.0000 25317.4857 4915.9148 38410.6013 300.2914 33494.6865 38455.7163 298.7700 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 1789.3284 3403.6107 3550.6482 680.5068 -34.7224 -1099.8112 0.0000 25319.1703 4855.0749 38463.8058 296.5750 33608.7309 38500.7976 299.6199 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 1778.2836 3343.8553 3537.0784 684.2608 -35.1266 -1149.0641 0.0000 25307.5504 4964.6441 38431.4820 303.2681 33466.8379 38473.6056 300.3265 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 1781.5381 3323.6006 3535.0928 709.8266 -34.7791 -1099.8404 0.0000 25310.7478 4829.4759 38355.6623 295.0113 33526.1864 38398.0708 299.0561 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 1840.0547 3313.5062 3491.9838 693.7694 -34.3875 -1083.5520 0.0000 25288.3646 4934.1728 38443.9119 301.4067 33509.7391 38479.4150 298.8299 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: 564.278, 0.0128253/step Wall: 568.397, 0.0129222/step, 1.64759 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 1765.0700 3343.5347 3549.5854 687.2693 -34.6131 -1061.2277 0.0000 25283.4008 4870.9879 38404.0073 297.5471 33533.0194 38446.4749 300.7323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 1799.6110 3320.0591 3524.7326 683.8445 -34.7008 -1098.0012 0.0000 25303.9368 4908.3096 38407.7917 299.8269 33499.4820 38441.3341 300.1780 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 1762.5628 3339.7082 3536.6273 707.1917 -34.0331 -1079.2249 0.0000 25296.5295 4906.1706 38435.5321 299.6962 33529.3615 38475.3875 298.6117 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 1793.2979 3306.7146 3544.0887 721.1660 -33.9502 -1077.2962 0.0000 25307.9109 4962.9397 38524.8715 303.1640 33561.9318 38567.0850 300.0990 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 1772.1506 3385.8854 3561.0516 693.0619 -34.7704 -1046.5103 0.0000 25303.0499 4875.3604 38509.2792 297.8141 33633.9189 38549.9076 301.5881 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 1778.6481 3300.7827 3504.8056 704.6953 -35.7933 -1031.5762 0.0000 25281.7990 4916.1791 38419.5405 300.3076 33503.3614 38454.2791 301.8576 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 1785.4124 3368.7685 3526.7884 653.1365 -35.3007 -1041.7592 0.0000 25294.4916 4799.5232 38351.0607 293.1816 33551.5375 38389.1919 299.2990 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 1781.4645 3316.2939 3516.8721 706.6895 -35.8561 -1086.4423 0.0000 25299.1281 4923.9961 38422.1459 300.7851 33498.1498 38465.7597 298.6642 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 1766.6892 3379.8062 3526.5316 695.7290 -36.2312 -1043.7070 0.0000 25304.6517 4864.6486 38458.1182 297.1598 33593.4695 38499.9587 301.1350 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 1761.1423 3369.6440 3518.8590 675.3787 -35.4840 -1097.4192 0.0000 25336.5369 4901.4263 38430.0841 299.4064 33528.6578 38472.0388 299.9838 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: 577.101, 0.0128228/step Wall: 581.317, 0.0129195/step, 1.64364 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 1746.8349 3353.2751 3513.8353 708.9646 -35.2076 -1065.3993 0.0000 25307.5396 4907.3729 38437.2155 299.7696 33529.8426 38473.1931 300.6253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 1773.4347 3381.4535 3528.5177 687.6318 -35.7511 -1065.0288 0.0000 25314.6103 4896.1605 38481.0287 299.0847 33584.8682 38517.3446 301.0290 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 1786.0740 3377.7637 3516.3284 693.3294 -35.9829 -1068.4639 0.0000 25295.2011 4959.8230 38524.0727 302.9736 33564.2498 38562.2575 301.8407 LDB: ============= START OF LOAD BALANCING ============== 585.265 LDB: ============== END OF LOAD BALANCING =============== 585.265 LDB: =============== DONE WITH MIGRATION ================ 585.265 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 1770.1870 3312.5588 3535.1416 726.3101 -36.9564 -1054.6738 0.0000 25311.3025 4948.4522 38512.3220 302.2790 33563.8699 38555.4856 301.7329 LDB: ============= START OF LOAD BALANCING ============== 586.579 LDB: ============== END OF LOAD BALANCING =============== 586.579 LDB: =============== DONE WITH MIGRATION ================ 586.579 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 1735.2986 3407.1078 3512.3433 692.7382 -36.8799 -1086.9535 0.0000 25328.3450 4874.4716 38426.4710 297.7599 33551.9995 38465.8630 300.4175 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 1701.5819 3348.1625 3530.5430 730.3872 -36.1503 -1068.6324 0.0000 25315.5462 4922.5063 38443.9446 300.6941 33521.4383 38483.3669 300.3394 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 1752.7224 3313.4262 3552.4641 702.4736 -35.8231 -1078.2631 0.0000 25331.8261 4926.3224 38465.1485 300.9272 33538.8261 38506.2639 300.6656 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 1787.5233 3357.5267 3579.9231 694.5587 -35.5949 -1090.4563 0.0000 25308.2912 4925.0784 38526.8502 300.8512 33601.7717 38564.2197 301.1824 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 1797.3180 3366.7696 3490.6377 714.1684 -35.4793 -1039.8860 0.0000 25304.6267 4924.8911 38523.0463 300.8398 33598.1552 38561.5163 302.4313 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 1765.5095 3331.6182 3510.5284 701.6510 -36.0768 -1076.2786 0.0000 25297.7882 4923.5882 38418.3281 300.7602 33494.7399 38455.3474 301.3213 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: 589.939, 0.0128375/step Wall: 594.252, 0.0129353/step, 1.64207 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 1728.3987 3340.7045 3527.7042 691.8295 -35.7972 -1063.5730 0.0000 25293.6016 4927.6199 38410.4882 301.0065 33482.8682 38453.3754 299.7954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 1747.8946 3309.8383 3523.8148 692.2711 -35.9559 -1075.8022 0.0000 25294.9282 4898.3317 38355.3206 299.2174 33456.9889 38397.1586 299.0754 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 1758.1456 3324.7557 3518.1889 704.6861 -35.5674 -1068.0770 0.0000 25289.2682 4884.5166 38375.9167 298.3735 33491.4001 38418.6514 298.4899 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 1765.7382 3350.6153 3514.4427 702.0105 -35.3139 -1098.6524 0.0000 25295.3771 4936.3922 38430.6098 301.5423 33494.2176 38471.9450 299.9223 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 1781.7619 3334.2765 3530.7910 704.3392 -34.2998 -1031.3190 0.0000 25301.6888 4926.5639 38513.8025 300.9419 33587.2385 38556.5918 300.0520 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 1778.0024 3349.6742 3523.3336 678.7744 -35.3552 -1024.9984 0.0000 25295.8075 4939.3495 38504.5880 301.7230 33565.2385 38540.2576 301.7052 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 1766.1368 3357.7080 3536.8219 703.2042 -34.9545 -1039.2400 0.0000 25282.5842 4897.3369 38469.5974 299.1566 33572.2606 38512.4291 301.7872 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 1778.9996 3334.2760 3515.9819 677.9115 -35.4955 -1088.1597 0.0000 25319.5787 4944.1473 38447.2397 302.0160 33503.0924 38490.5898 301.5758 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 1794.3777 3379.7442 3525.9819 680.1566 -35.2269 -1094.3030 0.0000 25314.8203 4904.2979 38469.8487 299.5818 33565.5508 38512.9239 300.8798 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 1718.5196 3326.5337 3516.7377 681.6669 -34.9403 -1075.0656 0.0000 25306.3988 4999.3900 38439.2408 305.3906 33439.8508 38483.9352 300.2233 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: 602.753, 0.012814/step Wall: 607.16, 0.0129081/step, 1.63502 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 1753.9292 3388.9613 3525.2564 682.2152 -35.8643 -1080.8474 0.0000 25306.5838 4906.9692 38447.2032 299.7450 33540.2341 38483.9477 300.3606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 1776.0270 3383.5608 3541.0821 675.7287 -35.2647 -1097.8101 0.0000 25319.4707 4926.9327 38489.7271 300.9645 33562.7944 38532.1499 301.7114 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 1727.1463 3338.3988 3509.9061 666.9776 -35.4614 -1081.6376 0.0000 25308.2536 4990.7369 38424.3203 304.8620 33433.5834 38469.3771 300.5780 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 1756.1091 3331.1277 3488.1667 725.2690 -35.3568 -1050.9169 0.0000 25294.6957 4939.2906 38448.3852 301.7194 33509.0946 38490.3730 300.2001 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 1819.8972 3401.3603 3522.5842 660.6453 -35.8677 -1076.8641 0.0000 25297.8884 4918.6132 38508.2569 300.4563 33589.6437 38543.6091 302.1701 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 1785.8079 3306.4570 3535.0691 722.1494 -36.4394 -1046.5444 0.0000 25289.5718 4912.5758 38468.6471 300.0875 33556.0713 38507.3600 302.3025 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 1774.8977 3286.5034 3522.0525 704.2620 -35.7143 -1061.4383 0.0000 25298.0694 4963.6492 38452.2815 303.2073 33488.6323 38490.9351 301.3984 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 1702.7404 3418.7136 3519.6701 712.0009 -36.0834 -1068.5315 0.0000 25309.7488 4849.2426 38407.5014 296.2187 33558.2588 38447.9177 300.4904 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 1760.1436 3336.4483 3537.9865 714.5239 -36.3513 -1073.1279 0.0000 25303.7043 4893.0040 38436.3315 298.8919 33543.3275 38471.1736 300.0271 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 1763.4494 3461.8302 3510.9091 658.8559 -36.7379 -1088.0680 0.0000 25285.9888 4892.7035 38448.9310 298.8736 33556.2275 38491.6252 300.4294 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: 615.583, 0.0128303/step Wall: 620.085, 0.0129243/step, 1.63349 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 1732.7936 3334.8767 3526.8374 732.1530 -37.3235 -1082.9165 0.0000 25284.7204 4942.7602 38433.9013 301.9313 33491.1411 38482.2131 299.2131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 1782.9374 3334.8067 3501.5317 683.6655 -37.9209 -1070.8630 0.0000 25280.5360 4922.3462 38397.0394 300.6843 33474.6932 38436.3833 298.5760 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 1746.2943 3398.2450 3497.1195 683.7910 -37.3708 -1051.1389 0.0000 25287.4895 4902.6376 38427.0673 299.4804 33524.4297 38471.0754 301.5195 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 1803.0141 3279.2280 3486.2473 679.7470 -36.9349 -1048.8000 0.0000 25327.5442 4958.0181 38448.0637 302.8633 33490.0456 38485.4268 300.2714 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 1791.3751 3442.4178 3519.7084 649.3781 -37.0973 -1120.0760 0.0000 25328.1955 4888.4656 38462.3673 298.6147 33573.9017 38504.5334 299.9841 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 1720.7040 3369.2301 3500.2692 679.7045 -36.2424 -1050.4171 0.0000 25303.2337 4921.9496 38408.4316 300.6601 33486.4819 38444.9542 300.0633 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 1732.7757 3321.7581 3500.0579 698.3441 -34.9569 -1078.4642 0.0000 25297.5277 4913.5560 38350.5982 300.1474 33437.0422 38393.1663 298.2058 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 1745.3000 3336.4782 3542.3157 676.7687 -35.5858 -1090.4768 0.0000 25316.4803 4902.9977 38394.2780 299.5024 33491.2803 38437.0337 298.1183 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 1742.6487 3362.2146 3551.8693 675.2272 -34.7575 -1089.5239 0.0000 25309.5755 4820.8612 38338.1151 294.4850 33517.2539 38381.6170 296.8063 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 1749.9827 3362.3655 3510.1684 666.9583 -35.2518 -1056.4053 0.0000 25285.2107 4941.6830 38424.7115 301.8655 33483.0285 38468.1770 298.4190 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: 628.405, 0.0128218/step Wall: 633.004, 0.0129191/step, 1.62924 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 1751.2110 3330.4275 3524.1526 717.9128 -35.8988 -1056.7772 0.0000 25297.0973 4908.0997 38436.2249 299.8140 33528.1252 38477.2341 300.2679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 1762.3566 3356.2192 3488.7712 683.2757 -36.9844 -1089.2188 0.0000 25318.9010 4953.6599 38436.9804 302.5971 33483.3205 38478.4509 299.6562 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 1759.0883 3362.3976 3516.3233 711.5295 -35.5127 -1125.3918 0.0000 25317.1216 4892.4763 38398.0322 298.8597 33505.5559 38440.4793 299.1940 LDB: ============= START OF LOAD BALANCING ============== 636.956 LDB: ============== END OF LOAD BALANCING =============== 636.957 LDB: =============== DONE WITH MIGRATION ================ 636.957 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 1726.7086 3330.8455 3519.2435 709.9601 -36.2949 -1042.0325 0.0000 25314.4819 4850.1514 38373.0636 296.2742 33522.9122 38422.6619 297.6647 LDB: ============= START OF LOAD BALANCING ============== 638.267 LDB: ============== END OF LOAD BALANCING =============== 638.268 LDB: =============== DONE WITH MIGRATION ================ 638.268 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 1759.2398 3349.4465 3526.5524 683.8372 -36.2769 -1091.2649 0.0000 25315.3829 4881.6643 38388.5812 298.1992 33506.9169 38428.3046 298.3161 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 1730.5803 3354.0271 3546.6173 704.7561 -36.8506 -1074.3601 0.0000 25297.0245 4898.7629 38420.5575 299.2437 33521.7946 38458.7671 299.7370 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 1725.1526 3380.4658 3570.9546 686.1774 -36.6865 -1069.0389 0.0000 25308.1584 4806.9096 38372.0930 293.6328 33565.1834 38411.8392 298.9619 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 1782.0038 3353.5330 3517.5310 713.0052 -37.5501 -1087.4239 0.0000 25301.9148 4855.7926 38398.8063 296.6188 33543.0137 38434.6544 298.5447 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 1784.8534 3363.9282 3538.1322 708.2364 -37.4987 -1089.7289 0.0000 25312.5368 4865.5959 38446.0554 297.2177 33580.4595 38485.5375 299.3727 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 1769.1964 3308.4883 3558.5685 702.5387 -35.6742 -1068.3914 0.0000 25312.3877 5044.1118 38591.2258 308.1224 33547.1140 38633.3723 302.9102 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: 641.243, 0.0128383/step Wall: 645.936, 0.0129322/step, 1.62731 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 1785.0225 3357.3222 3529.1598 698.3099 -37.1913 -1088.9477 0.0000 25331.1540 4985.0559 38559.8853 304.5150 33574.8294 38600.3774 302.7366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 1794.5641 3330.3626 3511.9604 698.8254 -36.4508 -1073.1558 0.0000 25323.9984 4964.0021 38514.1063 303.2289 33550.1042 38560.0861 302.8602 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 1747.6174 3361.2824 3526.1105 719.6018 -35.9306 -1100.3974 0.0000 25316.7277 4932.1414 38467.1532 301.2826 33535.0118 38506.3061 301.5716 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 1775.9060 3329.4866 3488.2329 704.6213 -36.3720 -1098.5741 0.0000 25304.3491 4964.7498 38432.3996 303.2746 33467.6498 38475.1077 301.2286 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 1750.4334 3328.7882 3544.4618 703.7816 -35.6578 -1073.2251 0.0000 25294.1541 4892.6482 38405.3845 298.8702 33512.7362 38446.0884 299.4053 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 1720.6804 3345.5437 3530.0268 710.6904 -33.3836 -1113.4787 0.0000 25311.2536 4911.2299 38382.5625 300.0053 33471.3326 38428.2109 299.4649 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 1752.3685 3342.9786 3533.3538 709.2304 -35.1338 -1083.5723 0.0000 25294.4805 4875.3029 38389.0086 297.8106 33513.7057 38429.5627 299.0291 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 1825.3029 3298.2667 3534.7628 714.8820 -37.1497 -1091.0807 0.0000 25304.0690 4909.7405 38458.7935 299.9143 33549.0530 38498.4473 299.3592 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 1789.4608 3416.6084 3499.7283 676.8576 -37.8805 -1132.6166 0.0000 25314.4154 4912.4716 38439.0449 300.0811 33526.5734 38481.3440 301.9859 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 1838.4545 3331.8014 3515.8738 709.0923 -37.6332 -1065.3693 0.0000 25292.7943 4847.4913 38432.5050 296.1117 33585.0138 38472.6618 300.8359 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: 654.06, 0.0128167/step Wall: 658.848, 0.0129125/step, 1.62123 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 1736.3420 3348.8891 3527.4004 710.3135 -36.2555 -1104.4849 0.0000 25296.7496 4936.0410 38414.9952 301.5209 33478.9542 38454.9132 300.2406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 1687.4490 3334.5210 3493.8941 733.4407 -36.8614 -1055.9866 0.0000 25297.3679 4910.8813 38364.7061 299.9840 33453.8248 38407.3798 299.6333 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 1797.5154 3329.4904 3524.6381 670.2047 -36.7615 -1066.4130 0.0000 25287.6167 4882.2128 38388.5035 298.2327 33506.2907 38422.2348 299.8847 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 1740.2293 3347.0155 3564.2661 702.9373 -36.6808 -1046.2512 0.0000 25266.8772 4863.8474 38402.2408 297.1109 33538.3934 38441.8134 299.8905 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 1766.0873 3369.6165 3527.5291 677.9373 -36.3123 -1104.4221 0.0000 25294.6576 4864.3939 38359.4873 297.1443 33495.0935 38395.5312 299.1773 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 1713.9954 3365.8366 3538.7602 732.7911 -36.5148 -1094.8356 0.0000 25305.2937 4849.4612 38374.7878 296.2321 33525.3266 38410.6091 298.0160 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 1680.9876 3399.9812 3514.7474 667.8517 -36.9803 -1083.1887 0.0000 25302.8943 4917.7559 38364.0493 300.4039 33446.2934 38407.4524 297.7998 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 1751.8348 3382.6728 3496.0655 685.1272 -36.8327 -1078.7504 0.0000 25303.4646 4859.3401 38362.9218 296.8355 33503.5817 38399.4492 299.9135 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 1746.1320 3358.6355 3483.5481 688.7046 -37.8687 -1124.5519 0.0000 25319.1600 4887.2983 38321.0579 298.5434 33433.7596 38360.8037 297.1761 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 1786.8486 3382.8461 3537.9868 689.5889 -37.0175 -1113.1210 0.0000 25321.9673 4773.1942 38342.2934 291.5733 33569.0992 38380.2087 298.1479 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: 666.876, 0.0128156/step Wall: 671.759, 0.0129104/step, 1.61739 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 1737.0777 3360.7799 3500.5413 702.8940 -35.6812 -1074.3348 0.0000 25320.0103 4823.4060 38334.6930 294.6405 33511.2871 38372.1390 295.7619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 1749.3586 3299.6121 3532.8503 701.3970 -35.9305 -1083.4876 0.0000 25330.0250 4810.3457 38304.1706 293.8427 33493.8249 38346.0846 296.3608 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 1749.0678 3324.8321 3520.1894 719.3325 -37.2173 -1063.3659 0.0000 25327.5637 4825.6641 38366.0664 294.7784 33540.4023 38402.9020 297.1708 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 1736.5617 3404.2433 3506.5933 692.1494 -36.1111 -1114.7679 0.0000 25336.4342 4833.9661 38359.0689 295.2856 33525.1027 38400.2969 298.5292 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 1753.8776 3347.7599 3540.8971 705.5744 -35.8394 -1093.8005 0.0000 25319.8222 4958.6170 38496.9083 302.8999 33538.2913 38537.3737 301.1632 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 1791.8200 3413.2135 3548.9698 698.6075 -34.7790 -1091.0481 0.0000 25318.3464 4817.8899 38463.0199 294.3035 33645.1300 38503.2695 301.3688 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 1811.9330 3306.5343 3529.6157 709.3292 -35.6613 -1040.5005 0.0000 25306.9519 4880.2979 38468.5002 298.1158 33588.2023 38504.7556 301.2899 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 1772.0114 3438.0043 3510.4280 677.7366 -36.4929 -1087.7902 0.0000 25312.5552 4871.1664 38457.6188 297.5580 33586.4524 38499.8565 300.4747 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 1769.4745 3404.3489 3527.3695 677.6388 -35.8633 -1107.5091 0.0000 25328.8514 4967.5664 38531.8771 303.4466 33564.3107 38574.7971 302.7943 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 1751.4359 3327.3853 3526.9451 707.7246 -35.5394 -1128.8398 0.0000 25356.7900 4943.4660 38449.3677 301.9744 33505.9017 38490.9738 300.9127 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: 679.711, 0.0128358/step Wall: 684.691, 0.0129318/step, 1.61647 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 1713.7623 3392.6540 3481.7717 699.2073 -36.9897 -1075.2197 0.0000 25322.9237 5036.7649 38534.8746 307.6736 33498.1097 38574.8970 301.9731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 1813.6388 3378.4273 3521.1161 702.4867 -37.0062 -1082.2745 0.0000 25335.2367 4893.3451 38524.9699 298.9128 33631.6249 38563.6382 302.7975 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 1721.2840 3371.0300 3537.8212 696.3658 -36.1933 -1089.7046 0.0000 25336.2495 4987.6347 38524.4872 304.6725 33536.8526 38571.2689 301.4283 LDB: ============= START OF LOAD BALANCING ============== 688.652 LDB: ============== END OF LOAD BALANCING =============== 688.652 LDB: =============== DONE WITH MIGRATION ================ 688.652 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 1743.1645 3228.0659 3535.3190 721.2848 -34.9074 -1008.6788 0.0000 25302.2983 5067.1953 38553.7416 309.5325 33486.5463 38592.3904 302.7158 LDB: ============= START OF LOAD BALANCING ============== 689.967 LDB: ============== END OF LOAD BALANCING =============== 689.967 LDB: =============== DONE WITH MIGRATION ================ 689.967 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 1781.5194 3416.4191 3501.2122 706.1853 -36.3175 -1038.7621 0.0000 25317.6770 4864.0481 38511.9815 297.1231 33647.9334 38545.5622 302.6812 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 1734.4736 3369.6086 3508.0807 694.2466 -36.2607 -1056.0361 0.0000 25327.5952 4909.0002 38450.7082 299.8691 33541.7080 38491.1375 302.3946 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 1740.0015 3376.0625 3500.6615 684.5964 -37.4961 -1035.6880 0.0000 25308.3261 4800.3009 38336.7647 293.2291 33536.4639 38370.5354 298.5844 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 1783.6530 3273.7783 3518.4227 681.5905 -38.4215 -1049.9864 0.0000 25321.4290 4863.4049 38353.8706 297.0838 33490.4657 38395.4847 296.6378 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 1737.0550 3372.5304 3484.8743 661.3791 -37.3215 -1085.3831 0.0000 25343.5956 4887.7423 38364.4721 298.5705 33476.7298 38407.9252 297.2982 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 1696.6166 3343.2200 3494.4711 689.2786 -37.2217 -1060.8636 0.0000 25310.9153 4932.9963 38369.4125 301.3349 33436.4162 38412.4481 297.2184 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: 692.57, 0.012859/step Wall: 697.644, 0.0129532/step, 1.61555 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 1753.7881 3349.0227 3508.2912 673.6123 -37.0237 -1130.9918 0.0000 25332.4736 4887.9332 38337.1056 298.5822 33449.1724 38384.2076 297.5010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 1718.8840 3353.9820 3538.4621 714.1314 -36.2675 -1063.6632 0.0000 25293.7415 4864.4548 38383.7253 297.1480 33519.2705 38423.1057 297.7085 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 1741.6362 3325.7725 3498.6035 686.2745 -35.6911 -1104.4671 0.0000 25311.3527 4937.8467 38361.3279 301.6312 33423.4811 38401.6755 297.9730 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 1778.9079 3373.5646 3506.9305 721.3221 -35.5400 -1106.1090 0.0000 25301.1528 4907.6682 38447.8971 299.7877 33540.2289 38485.7494 298.7676 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 1749.2340 3418.6589 3473.2543 667.0569 -36.5514 -1095.5725 0.0000 25309.2362 4870.8333 38356.1496 297.5376 33485.3163 38390.9401 300.6386 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 1731.8068 3311.6266 3551.1144 689.5801 -36.1941 -1091.4737 0.0000 25324.9362 4908.9354 38390.3317 299.8651 33481.3963 38431.8781 297.8316 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 1781.8083 3394.1662 3470.7762 674.0779 -36.5220 -1102.8956 0.0000 25310.0158 4875.8594 38367.2862 297.8446 33491.4268 38406.2321 298.6105 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 1723.5696 3371.5556 3521.4677 720.3656 -36.7906 -1086.4934 0.0000 25297.3930 4815.5162 38326.5837 294.1585 33511.0675 38365.2542 297.6489 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 1655.6152 3420.0117 3471.8545 686.5734 -35.9738 -1113.1386 0.0000 25299.8842 4986.3078 38371.1343 304.5914 33384.8266 38412.2923 297.7677 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 1723.7551 3383.9644 3556.5003 690.2367 -35.8786 -1083.6046 0.0000 25289.6317 4866.7304 38391.3355 297.2870 33524.6050 38433.8094 299.9286 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: 705.405, 0.0128343/step Wall: 710.583, 0.0129396/step, 1.61027 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 1701.1720 3338.5735 3532.0583 725.7121 -35.7318 -1070.2098 0.0000 25298.7362 4927.8003 38418.1108 301.0175 33490.3105 38461.5452 298.7038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 1711.4240 3356.6386 3511.7958 680.9261 -35.5502 -1066.0645 0.0000 25303.0237 4912.1922 38374.3855 300.0640 33462.1933 38415.0381 298.0185 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 1755.4637 3403.5077 3544.2629 688.8364 -35.5374 -1123.2792 0.0000 25288.9146 4862.7507 38384.9195 297.0439 33522.1687 38428.2399 297.9533 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 1732.8763 3326.4992 3528.3963 681.4713 -35.1351 -1110.1306 0.0000 25263.5836 4931.1483 38318.7093 301.2220 33387.5610 38359.6709 298.6538 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 1730.8197 3352.2430 3550.7461 679.1770 -35.6171 -1075.4138 0.0000 25253.4746 4878.6337 38334.0630 298.0141 33455.4293 38374.8137 299.0450 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 1763.5654 3374.2945 3521.0362 690.0971 -36.1268 -1084.6708 0.0000 25295.1388 4904.3428 38427.6772 299.5846 33523.3344 38467.1548 298.5437 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 1737.6521 3331.4496 3549.5034 723.9429 -37.0548 -1121.6652 0.0000 25308.2111 4887.9229 38379.9620 298.5815 33492.0391 38421.1460 299.0599 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 1720.4932 3301.8396 3552.1998 717.2470 -36.1051 -1064.0572 0.0000 25298.2672 4916.0898 38405.9743 300.3021 33489.8845 38449.8831 298.2815 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 1775.1304 3349.6694 3542.6325 700.7104 -36.7464 -1093.1312 0.0000 25300.7823 4908.5038 38447.5511 299.8387 33539.0473 38484.1364 300.4967 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 1745.3865 3423.6254 3507.7309 673.2392 -36.5603 -1044.5376 0.0000 25266.5678 4896.4325 38431.8844 299.1014 33535.4519 38469.8164 300.8151 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: 718.255, 0.0128505/step Wall: 723.534, 0.0129502/step, 1.60799 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 1696.8620 3378.7743 3520.1299 717.4576 -36.2039 -1056.4031 0.0000 25274.0463 4965.8361 38460.4991 303.3409 33494.6631 38502.6274 302.2030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 1775.0224 3335.4066 3486.7965 701.2125 -35.9217 -1085.0403 0.0000 25281.4221 4930.6457 38389.5439 301.1913 33458.8982 38432.9239 301.0646 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 1806.2858 3334.9761 3512.5740 707.9240 -34.7885 -1071.0278 0.0000 25272.3885 4810.6107 38338.9427 293.8589 33528.3320 38378.7425 298.8939 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 1695.0914 3377.1929 3512.1577 706.7299 -35.2094 -1069.5300 0.0000 25285.1023 4971.6228 38443.1577 303.6944 33471.5349 38487.2149 300.2574 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 1796.9228 3377.6727 3502.3728 674.2684 -35.4681 -1086.0935 0.0000 25310.6146 4970.9384 38511.2282 303.6526 33540.2898 38548.1978 301.7502 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 1743.5912 3387.8072 3528.0486 713.1033 -36.6923 -1046.3453 0.0000 25308.6256 4973.2164 38571.3547 303.7917 33598.1383 38613.6272 303.9530 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 1826.3636 3406.9605 3518.4209 663.5202 -36.1939 -1093.1770 0.0000 25316.2782 4950.3015 38552.4740 302.3920 33602.1725 38593.2535 305.0784 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 1761.0812 3354.3872 3559.8887 690.9729 -37.7918 -1105.4645 0.0000 25317.9312 4946.0014 38487.0062 302.1293 33541.0049 38526.8958 303.6057 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 1841.6172 3429.6697 3499.6273 661.6746 -36.8259 -1052.1870 0.0000 25263.3294 4911.4687 38518.3741 300.0198 33606.9053 38554.1348 301.8401 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 1767.5639 3488.2031 3526.1429 680.4948 -37.0055 -1051.7620 0.0000 25287.1202 4928.1864 38588.9437 301.0411 33660.7573 38626.2791 304.7531 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: 731.099, 0.012844/step Wall: 736.47, 0.0129361/step, 1.60264 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 1753.6189 3429.9081 3559.8991 689.6542 -35.7457 -1154.6229 0.0000 25305.2641 5073.1736 38621.1495 309.8977 33547.9759 38664.4556 306.1701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 1792.2116 3385.1903 3525.6288 690.6765 -35.9091 -1091.2295 0.0000 25299.2731 4950.5594 38516.4011 302.4077 33565.8416 38554.5347 305.0735 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 1739.7008 3379.6849 3545.6891 685.1155 -35.6165 -1059.5598 0.0000 25287.5357 4959.4189 38501.9685 302.9489 33542.5496 38543.0387 302.5362 LDB: ============= START OF LOAD BALANCING ============== 740.421 LDB: ============== END OF LOAD BALANCING =============== 740.421 LDB: =============== DONE WITH MIGRATION ================ 740.421 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 1760.9854 3424.3527 3522.3236 687.0063 -36.6283 -1095.9559 0.0000 25298.5668 4968.0010 38528.6516 303.4732 33560.6506 38567.7537 302.5642 LDB: ============= START OF LOAD BALANCING ============== 741.732 LDB: ============== END OF LOAD BALANCING =============== 741.732 LDB: =============== DONE WITH MIGRATION ================ 741.732 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 1743.9868 3436.0455 3528.1744 713.8115 -35.9276 -1112.4516 0.0000 25317.8973 4908.1183 38499.6548 299.8152 33591.5365 38541.2114 302.9176 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 1858.5380 3353.0433 3536.3290 671.1625 -36.6788 -1111.3145 0.0000 25291.7688 4970.2439 38533.0922 303.6102 33562.8483 38572.3291 303.2795 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 1746.6613 3417.7886 3513.4474 684.1082 -37.2958 -1052.7840 0.0000 25260.6900 4986.6456 38519.2614 304.6121 33532.6157 38559.2235 302.6352 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 1689.7586 3457.5146 3514.3692 706.3714 -36.7538 -1119.8810 0.0000 25292.1561 5017.3726 38520.9076 306.4890 33503.5350 38567.2363 303.0288 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 1805.2151 3353.7230 3509.8749 695.5891 -37.4542 -1070.1337 0.0000 25315.5130 4920.8801 38493.2073 300.5947 33572.3272 38531.4207 303.3112 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 1791.0365 3309.0054 3522.5647 679.7521 -37.4807 -1066.1867 0.0000 25313.5252 4939.7586 38451.9753 301.7480 33512.2166 38494.0161 300.3296 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: 743.945, 0.0128459/step Wall: 749.411, 0.0129415/step, 1.59972 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 1768.6947 3401.6240 3538.6968 695.1960 -36.6581 -1098.2319 0.0000 25322.5074 4808.4629 38400.2917 293.7277 33591.8288 38440.0916 298.6562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 1767.7953 3321.5743 3553.9438 704.3926 -35.1870 -1129.2175 0.0000 25324.5215 4863.1109 38370.9339 297.0659 33507.8230 38414.0043 297.9153 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 1744.3658 3291.4901 3544.3377 717.4555 -35.5665 -1100.8316 0.0000 25307.3567 4876.2584 38344.8661 297.8690 33468.6077 38377.0735 298.6023 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 1756.4839 3389.0931 3560.4577 706.3300 -35.6969 -1069.7821 0.0000 25294.1576 4821.3291 38422.3724 294.5136 33601.0433 38453.8774 298.8109 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 1754.9694 3348.1179 3498.5441 688.9808 -35.6480 -1074.4393 0.0000 25291.9718 4869.3725 38341.8692 297.4484 33472.4967 38384.6677 300.2246 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 1775.9410 3342.6308 3507.3065 685.2638 -36.4886 -1114.1815 0.0000 25312.7233 4848.5440 38321.7394 296.1761 33473.1953 38362.7081 295.8700 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 1744.8275 3334.3770 3543.0609 675.8380 -34.4716 -1056.3635 0.0000 25319.7834 4848.9611 38376.0128 296.2015 33527.0517 38411.4942 297.8919 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 1788.5248 3330.3829 3551.9448 683.6496 -34.6635 -1100.5499 0.0000 25315.2931 4863.0242 38397.6061 297.0606 33534.5819 38435.5018 297.7889 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 1783.3362 3350.2877 3530.4572 685.0891 -36.0714 -1039.3059 0.0000 25309.5189 4871.5318 38454.8435 297.5803 33583.3118 38496.2790 299.8098 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 1756.2908 3371.9413 3546.1601 690.2608 -36.7473 -1054.4301 0.0000 25278.5916 4959.7294 38511.7966 302.9679 33552.0672 38551.5622 301.6607 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: 756.769, 0.0128236/step Wall: 762.329, 0.0129177/step, 1.59318 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 1779.4800 3323.2818 3585.0202 711.9494 -37.0978 -1084.2224 0.0000 25296.4589 4894.0610 38468.9311 298.9565 33574.8701 38508.4441 302.8275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 1699.8822 3253.2307 3552.3677 702.4260 -37.8779 -1104.9976 0.0000 25331.3026 5019.3762 38415.7098 306.6114 33396.3336 38458.6021 300.5517 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 1743.4723 3320.1501 3524.7808 681.9700 -37.9692 -1087.5694 0.0000 25302.0393 4925.0790 38371.9530 300.8512 33446.8740 38410.5756 298.6304 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 1796.6283 3317.6505 3523.7745 725.0139 -36.2014 -1101.9857 0.0000 25287.8020 4805.9214 38318.6036 293.5724 33512.6822 38359.0624 298.4036 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 1837.2845 3375.7673 3527.7372 662.1731 -36.4344 -1163.1156 0.0000 25304.7226 4884.0781 38392.2127 298.3467 33508.1346 38431.7858 298.1742 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 1741.0793 3353.0499 3526.6374 705.5470 -37.6381 -1144.0365 0.0000 25304.7086 4872.2736 38321.6210 297.6256 33449.3475 38364.0485 299.0283 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 1784.6396 3297.9576 3550.8513 728.1287 -36.9582 -1118.1365 0.0000 25308.7298 4815.7579 38330.9702 294.1733 33515.2123 38371.8085 297.0477 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 1716.0393 3344.1373 3526.1448 678.0395 -37.4243 -1100.2053 0.0000 25298.9921 4908.9328 38334.6564 299.8649 33425.7236 38376.3295 297.5230 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 1783.6095 3336.8592 3505.2564 702.7627 -37.7614 -1086.8081 0.0000 25296.7148 4858.4712 38359.1043 296.7825 33500.6331 38395.8709 298.0812 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 1737.8347 3384.8879 3541.0448 693.1353 -37.3374 -1144.5696 0.0000 25318.2474 4897.4580 38390.7012 299.1640 33493.2432 38433.6204 299.1942 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: 769.605, 0.0128365/step Wall: 775.262, 0.0129326/step, 1.59142 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 1717.5783 3340.2865 3522.5031 703.4849 -37.1935 -1048.7305 0.0000 25272.8730 4930.9121 38401.7138 301.2076 33470.8017 38446.4337 299.3633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 1770.1843 3397.7238 3520.0848 685.3758 -37.0085 -1075.7852 0.0000 25302.6052 4901.0640 38464.2442 299.3843 33563.1801 38507.5765 300.2898 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 1806.8269 3368.9922 3519.3803 688.4785 -36.8652 -1106.4646 0.0000 25313.4918 4898.0385 38451.8782 299.1995 33553.8398 38491.2337 300.4389 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 1809.9717 3359.2713 3535.9074 677.5022 -37.3300 -1097.6760 0.0000 25279.3903 4938.2159 38465.2527 301.6537 33527.0368 38512.0206 301.9965 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 1762.8774 3386.4568 3514.4531 688.2923 -36.3984 -1152.7891 0.0000 25299.2779 4911.1984 38373.3685 300.0033 33462.1701 38410.2468 300.3379 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 1766.3828 3299.5580 3532.8579 728.4787 -37.5030 -1109.3761 0.0000 25300.7245 4897.7123 38378.8350 299.1795 33481.1227 38417.7348 299.6065 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 1768.4631 3352.1365 3546.4998 684.8265 -38.0218 -1082.4611 0.0000 25288.9419 4859.6908 38380.0759 296.8570 33520.3851 38419.6082 299.1049 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 1770.8687 3364.7985 3559.0064 688.5907 -37.1512 -1099.4030 0.0000 25303.8449 4893.4256 38443.9805 298.9177 33550.5549 38483.1323 298.9441 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 1690.2681 3422.2291 3530.5465 670.6191 -37.1932 -1049.8489 0.0000 25301.0285 4830.2761 38357.9254 295.0601 33527.6492 38400.0117 298.2092 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 1776.0590 3350.2480 3521.2307 674.5244 -38.1119 -1103.5923 0.0000 25303.0701 4895.9054 38379.3333 299.0691 33483.4279 38415.1611 299.0906 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: 782.451, 0.0128455/step Wall: 788.201, 0.0129396/step, 1.5887 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 1718.6945 3309.9916 3540.2698 691.1496 -36.4047 -1050.0613 0.0000 25291.2278 4822.1033 38286.9707 294.5609 33464.8674 38328.4183 297.6769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 1711.0051 3317.6719 3477.1066 687.2602 -37.7614 -1065.6572 0.0000 25276.2762 4898.7212 38264.6226 299.2412 33365.9013 38303.6951 295.2746 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 1758.5764 3395.3041 3504.6508 672.6010 -38.8108 -1108.8482 0.0000 25301.8976 4791.3654 38276.7362 292.6833 33485.3708 38311.3625 295.5798 LDB: ============= START OF LOAD BALANCING ============== 792.154 LDB: ============== END OF LOAD BALANCING =============== 792.154 LDB: =============== DONE WITH MIGRATION ================ 792.154 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 1728.2589 3347.0368 3499.0990 693.0196 -38.9941 -1122.3445 0.0000 25313.6756 4838.9160 38258.6673 295.5879 33419.7513 38295.8822 294.5082 LDB: ============= START OF LOAD BALANCING ============== 793.466 LDB: ============== END OF LOAD BALANCING =============== 793.466 LDB: =============== DONE WITH MIGRATION ================ 793.466 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 1761.2189 3389.7110 3519.7763 668.8446 -37.3493 -1077.8160 0.0000 25314.7110 4813.4047 38352.5011 294.0295 33539.0964 38389.1764 296.8257 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 1778.7037 3280.1596 3532.4277 679.1575 -37.6581 -1063.4322 0.0000 25300.5334 4900.0697 38369.9613 299.3235 33469.8916 38403.0919 298.5346 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 1760.0737 3385.6598 3545.4641 678.1575 -38.2659 -1112.7999 0.0000 25310.6711 4942.7042 38471.6646 301.9279 33528.9604 38509.6872 299.9394 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 1777.5376 3356.0020 3565.1430 687.2435 -39.3463 -1077.7749 0.0000 25292.7537 4923.1213 38484.6799 300.7316 33561.5586 38524.9522 301.3170 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 1753.3749 3377.1495 3512.5496 672.9668 -37.9473 -1059.9429 0.0000 25312.1556 4952.7879 38483.0941 302.5439 33530.3062 38522.5663 301.9657 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 1752.1216 3286.1210 3509.0284 701.8356 -37.8734 -1055.0739 0.0000 25314.0519 4889.4405 38359.6516 298.6742 33470.2111 38399.6572 300.1447 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: 795.284, 0.0128338/step Wall: 801.129, 0.0129277/step, 1.58365 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 1777.9033 3337.6103 3529.5758 658.0706 -36.7345 -1063.0192 0.0000 25312.0593 4831.8497 38347.3153 295.1563 33515.4656 38386.1110 298.1866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 1758.0685 3357.0376 3538.8894 694.2593 -35.1722 -1120.1641 0.0000 25318.0102 4879.3021 38390.2308 298.0549 33510.9288 38428.7416 298.2027 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 1832.7224 3317.0861 3543.4970 670.5452 -36.4360 -1060.8483 0.0000 25321.7297 4887.9226 38476.2187 298.5815 33588.2961 38513.9445 299.3046 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 1776.4234 3410.8812 3576.2187 690.5589 -36.4873 -1086.0106 0.0000 25291.9841 4897.9519 38521.5202 299.1942 33623.5683 38560.5396 302.9782 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 1761.3119 3362.5655 3577.3927 696.8695 -35.9313 -1062.9177 0.0000 25289.0338 4905.1309 38493.4552 299.6327 33588.3243 38533.3527 300.5955 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 1794.3800 3382.5617 3538.0347 674.2405 -36.7909 -1045.0635 0.0000 25264.3230 4967.1042 38538.7897 303.4184 33571.6855 38577.3486 303.0913 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 1805.4340 3440.4429 3573.2187 707.0960 -36.6398 -1064.0451 0.0000 25281.2735 4812.5263 38519.3063 293.9759 33706.7801 38552.3235 303.0885 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 1737.2390 3365.7416 3526.3007 702.5770 -37.3420 -1068.0488 0.0000 25284.3618 4882.5644 38393.3939 298.2542 33510.8295 38429.4262 301.6367 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 1786.2892 3368.4485 3527.6651 686.8861 -35.5955 -1135.3666 0.0000 25307.1760 4891.3556 38396.8584 298.7912 33505.5029 38435.7914 299.7604 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 1764.2310 3345.1500 3507.8506 705.6430 -36.6373 -1055.4447 0.0000 25290.1922 4900.8967 38421.8816 299.3740 33520.9849 38461.0005 299.6594 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: 808.103, 0.0128189/step Wall: 814.044, 0.0129153/step, 1.57853 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 1732.3405 3313.6831 3519.5562 700.8945 -36.7953 -1049.9608 0.0000 25266.6898 4977.2238 38423.6320 304.0365 33446.4082 38469.9594 300.1956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 1733.4457 3373.9701 3549.3066 676.2496 -37.5125 -1086.3422 0.0000 25292.8938 4847.3332 38349.3444 296.1021 33502.0112 38389.5190 299.7757 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 1711.8643 3315.4500 3533.7081 696.5819 -36.6565 -1096.0591 0.0000 25295.4297 4843.0070 38263.3254 295.8378 33420.3184 38302.8066 297.1477 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 1712.6161 3294.3102 3495.6971 692.8221 -36.4508 -1106.2545 0.0000 25273.9644 4879.0961 38205.8007 298.0423 33326.7045 38247.5367 294.3616 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 1744.7476 3260.2055 3543.2829 683.1375 -36.5926 -1091.5590 0.0000 25282.9932 4856.5353 38242.7504 296.6642 33386.2151 38285.2069 295.1444 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 1695.2621 3301.1303 3554.3542 712.0353 -36.4525 -1073.5820 0.0000 25269.0410 4802.4262 38224.2146 293.3589 33421.7883 38262.8224 294.6798 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 1720.6325 3348.5297 3527.8570 697.5235 -35.2484 -1082.0018 0.0000 25252.3704 4830.5993 38260.2621 295.0799 33429.6628 38298.1561 295.5552 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 1709.3537 3262.6156 3559.0902 735.1413 -35.8868 -1102.0980 0.0000 25259.2310 4811.2066 38198.6535 293.8953 33387.4469 38241.7850 296.6222 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 1721.3081 3355.4744 3491.0615 708.5322 -36.7991 -1128.2708 0.0000 25271.7514 4864.3188 38247.3765 297.1397 33383.0578 38286.7299 295.9533 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 1716.7361 3291.4251 3535.7220 695.7769 -36.0547 -1086.6904 0.0000 25278.9645 4855.8787 38251.7582 296.6241 33395.8795 38301.6488 295.1563 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: 820.937, 0.0128334/step Wall: 826.972, 0.0129279/step, 1.57649 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 1775.6185 3359.9610 3505.8927 720.9090 -36.4921 -1132.6951 0.0000 25293.0759 4805.2152 38291.4850 293.5293 33486.2698 38331.0933 296.6773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 1743.2129 3299.9479 3522.3847 679.1602 -36.1537 -1042.7462 0.0000 25276.9788 4718.8027 38161.5874 288.2507 33442.7847 38196.1700 293.5210 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 1708.3963 3283.1517 3541.9308 690.2819 -37.1898 -1143.4741 0.0000 25295.0780 4845.2871 38183.4619 295.9771 33338.1748 38221.0033 292.4718 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 1714.3331 3296.7074 3514.2954 707.0871 -36.3440 -1119.0218 0.0000 25289.0527 4757.1327 38123.2426 290.5921 33366.1099 38160.5424 293.7901 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 1709.5410 3297.0239 3529.4855 706.8584 -37.6258 -1124.9658 0.0000 25262.8953 4812.3798 38155.5924 293.9669 33343.2126 38196.2885 292.6560 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 1704.1225 3297.7147 3540.6266 723.5456 -36.8712 -1062.6498 0.0000 25235.0221 4789.5440 38191.0545 292.5720 33401.5106 38230.2585 293.6917 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 1751.5116 3339.6805 3540.7855 683.1955 -36.7817 -1130.3860 0.0000 25267.4492 4744.9509 38160.4055 289.8480 33415.4547 38198.6994 293.4755 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 1690.0647 3292.9782 3547.3205 695.6878 -36.3325 -1091.3715 0.0000 25274.2099 4882.5069 38255.0640 298.2507 33372.5571 38297.9769 292.8517 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 1733.3772 3347.6029 3562.3912 685.3655 -36.1593 -1140.8920 0.0000 25287.3739 4818.4340 38257.4934 294.3368 33439.0594 38299.7744 296.4632 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 1689.8510 3329.7110 3541.5762 704.5108 -36.8414 -1067.7062 0.0000 25276.9773 4822.6901 38260.7688 294.5968 33438.0787 38304.8270 295.6396 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: 833.794, 0.0128575/step Wall: 839.925, 0.0129529/step, 1.57593 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 1720.8294 3341.6250 3526.2050 666.5452 -36.6265 -1075.0133 0.0000 25281.8201 4882.3634 38307.7482 298.2419 33425.3848 38350.4500 295.4848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 1743.9582 3308.0998 3500.2845 704.2491 -35.0975 -1114.4104 0.0000 25272.1011 4884.7546 38263.9393 298.3880 33379.1847 38308.2342 297.2878 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 1706.3057 3324.1346 3597.0108 715.0409 -35.2575 -1112.0182 0.0000 25261.8905 4788.4334 38245.5403 292.5042 33457.1069 38283.0430 295.0866 LDB: ============= START OF LOAD BALANCING ============== 843.887 LDB: ============== END OF LOAD BALANCING =============== 843.887 LDB: =============== DONE WITH MIGRATION ================ 843.887 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 1748.0120 3276.9340 3538.0420 673.3580 -35.1246 -1081.3170 0.0000 25258.0257 4867.0846 38245.0148 297.3086 33377.9301 38278.8682 295.8966 LDB: ============= START OF LOAD BALANCING ============== 845.204 LDB: ============== END OF LOAD BALANCING =============== 845.204 LDB: =============== DONE WITH MIGRATION ================ 845.204 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 1750.8310 3344.2123 3503.4572 677.2114 -36.2061 -1070.5257 0.0000 25274.6093 4760.5899 38204.1793 290.8033 33443.5894 38243.9822 294.7322 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 1712.0790 3368.2960 3535.6382 698.8622 -34.7631 -1119.3608 0.0000 25281.7497 4768.2488 38210.7501 291.2712 33442.5013 38244.9853 293.3586 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 1718.8853 3216.7031 3502.7003 728.4209 -35.6040 -1057.9678 0.0000 25254.9863 4776.1394 38104.2636 291.7532 33328.1242 38145.8153 292.8317 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 1719.9977 3283.1232 3506.3444 679.4879 -34.8903 -1065.2026 0.0000 25272.6848 4786.9960 38148.5411 292.4164 33361.5451 38182.2510 291.7036 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 1774.4673 3279.3390 3513.6093 708.8592 -34.7176 -1072.0027 0.0000 25262.3353 4767.1793 38199.0692 291.2058 33431.8900 38237.5501 295.4717 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 1773.9210 3312.9558 3517.4233 724.6387 -34.9985 -1091.3933 0.0000 25263.8265 4781.3146 38247.6882 292.0693 33466.3736 38283.8803 294.7616 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: 846.677, 0.0128824/step Wall: 852.904, 0.0129787/step, 1.57547 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 1768.0277 3253.2969 3532.7892 678.2380 -34.8527 -1078.5009 0.0000 25275.0783 4861.7617 38255.8383 296.9835 33394.0765 38296.7558 295.2463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 1690.0679 3246.1779 3502.5247 709.7459 -35.9417 -1045.0725 0.0000 25271.1058 4921.8238 38260.4318 300.6524 33338.6080 38301.1434 295.9437 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 1708.4263 3327.1995 3539.0024 688.0237 -36.3981 -1117.4658 0.0000 25273.0922 4871.9479 38253.8281 297.6057 33381.8801 38296.9757 295.5415 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 1782.3600 3324.8800 3563.4556 701.7553 -36.2224 -1064.6336 0.0000 25234.9466 4833.1324 38339.6739 295.2346 33506.5415 38377.0327 295.8596 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 1724.2431 3367.4355 3517.5803 695.4882 -35.8125 -1085.6381 0.0000 25254.1845 4904.9685 38342.4496 299.6228 33437.4811 38381.1014 298.3609 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 1738.6027 3348.8699 3497.3970 702.9704 -35.9030 -1096.5667 0.0000 25271.2072 4824.8671 38251.4446 294.7297 33426.5775 38296.8033 298.8597 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 1754.8692 3283.7401 3506.0147 706.6314 -36.7557 -1062.8551 0.0000 25270.2234 4800.3619 38222.2299 293.2328 33421.8680 38258.7961 295.8010 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 1762.5167 3387.2638 3500.4896 685.3590 -35.6508 -1134.0956 0.0000 25273.7162 4754.9045 38194.5033 290.4560 33439.5988 38232.4873 295.5321 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 1764.2546 3299.8095 3503.2215 694.0492 -34.7782 -1072.1859 0.0000 25263.6806 4844.4591 38262.5104 295.9265 33418.0513 38301.3495 293.9818 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 1737.7392 3369.5883 3527.8094 667.3042 -35.3816 -1086.3847 0.0000 25270.8187 4775.5905 38227.0839 291.7196 33451.4935 38265.1146 296.0827 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: 859.53, 0.0128538/step Wall: 865.85, 0.0129462/step, 1.56793 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 1764.6849 3402.7408 3544.0805 679.9307 -35.0580 -1086.5736 0.0000 25258.7591 4758.1142 38286.6784 290.6521 33528.5642 38322.7592 294.8047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 1784.9694 3334.9341 3508.5009 702.7756 -35.9890 -1059.7852 0.0000 25266.7106 4870.2488 38372.3650 297.5019 33502.1163 38416.4708 298.2287 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 1769.6535 3263.8129 3545.6842 720.1276 -36.2211 -1071.4407 0.0000 25258.3165 4902.6866 38352.6196 299.4834 33449.9330 38393.9612 298.0889 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 1776.7569 3333.1320 3549.9371 687.4172 -36.6235 -1072.0236 0.0000 25250.3727 4881.3451 38370.3137 298.1797 33488.9687 38407.4514 299.0041 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 1783.2439 3316.4556 3520.8341 676.7027 -36.5463 -1034.7642 0.0000 25253.6634 4890.0358 38369.6249 298.7106 33479.5891 38414.4653 300.0336 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 1756.7399 3370.3501 3514.2772 680.5500 -37.6454 -1094.5511 0.0000 25267.9230 4885.1690 38342.8128 298.4133 33457.6437 38385.1430 298.4779 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 1808.9742 3375.9125 3470.4224 693.7886 -37.9181 -1121.2086 0.0000 25284.2519 4909.8168 38384.0397 299.9189 33474.2229 38428.1061 298.6527 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 1751.5144 3303.3613 3510.2672 738.4594 -37.8345 -1051.0509 0.0000 25268.1929 4925.7924 38408.7021 300.8948 33482.9097 38448.7830 300.0196 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 1775.2559 3285.6810 3529.1281 698.9338 -37.9136 -1068.6532 0.0000 25282.7122 4956.7193 38421.8635 302.7840 33465.1441 38458.5503 300.4011 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 1742.4635 3448.2638 3558.1001 682.2087 -38.0503 -1093.7187 0.0000 25293.8438 4890.7911 38483.9020 298.7567 33593.1109 38517.5118 301.4885 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: 872.382, 0.0128511/step Wall: 878.793, 0.0129432/step, 1.56397 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 1792.1581 3384.8465 3527.7002 681.1581 -37.7553 -1063.2759 0.0000 25266.3685 4956.7269 38507.9271 302.7845 33551.2002 38547.9164 302.5796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 1763.4044 3374.9272 3526.9240 682.6363 -38.7066 -1107.5259 0.0000 25279.9284 4989.3817 38470.9694 304.7792 33481.5877 38516.5358 303.2964 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 1772.7525 3394.4214 3502.0930 678.1033 -38.8544 -1080.5242 0.0000 25281.3755 4937.4927 38446.8596 301.6095 33509.3669 38490.0434 302.0418 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 1834.4025 3340.0866 3527.8653 704.2384 -38.7722 -1080.9704 0.0000 25266.5601 4936.2423 38489.6529 301.5332 33553.4105 38527.5020 301.9249 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 1773.1942 3330.0083 3556.2908 704.6095 -38.3659 -1074.3007 0.0000 25281.4883 4965.3632 38498.2875 303.3120 33532.9244 38539.9711 302.1834 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 1754.9107 3377.8601 3491.2606 728.9356 -37.8898 -1113.7840 0.0000 25279.1604 4954.8825 38435.3362 302.6718 33480.4537 38476.1077 301.7262 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 1774.4845 3357.3740 3536.3204 685.1437 -37.5846 -1061.0855 0.0000 25272.9685 4940.4393 38468.0603 301.7895 33527.6210 38509.8064 302.4141 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 1797.7023 3358.4987 3540.2235 692.9859 -38.7048 -1032.4770 0.0000 25260.8654 4976.4996 38555.5936 303.9923 33579.0940 38593.7280 303.6408 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 1771.6590 3375.0070 3530.1186 702.7621 -37.3869 -1089.1773 0.0000 25262.4511 4917.5682 38433.0019 300.3924 33515.4336 38478.3809 303.0346 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 1782.2400 3340.3320 3522.4630 681.5175 -37.2972 -1074.5470 0.0000 25287.4489 4894.8445 38397.0017 299.0043 33502.1572 38432.3638 300.3510 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: 885.221, 0.0128396/step Wall: 891.725, 0.0129321/step, 1.55904 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 1812.1246 3403.3562 3485.4441 716.8658 -36.3294 -1093.9680 0.0000 25274.1036 4886.6330 38448.2298 298.5027 33561.5969 38484.0636 299.1094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 1786.6661 3322.8340 3496.9383 705.0573 -37.1271 -1067.9779 0.0000 25253.1063 4945.2590 38404.7559 302.0839 33459.4970 38446.5336 300.3414 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 1760.6524 3302.8049 3519.8371 710.2186 -37.9442 -1093.7359 0.0000 25271.0265 4858.9883 38291.8477 296.8141 33432.8594 38333.0162 298.1697 LDB: ============= START OF LOAD BALANCING ============== 895.676 LDB: ============== END OF LOAD BALANCING =============== 895.676 LDB: =============== DONE WITH MIGRATION ================ 895.676 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 1788.3531 3305.8152 3503.3593 732.1170 -37.2941 -1088.5471 0.0000 25286.9785 4880.1480 38370.9298 298.1066 33490.7819 38410.6320 296.6328 LDB: ============= START OF LOAD BALANCING ============== 896.988 LDB: ============== END OF LOAD BALANCING =============== 896.988 LDB: =============== DONE WITH MIGRATION ================ 896.988 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 1815.5404 3341.4174 3513.7520 713.3864 -37.4502 -1099.6001 0.0000 25274.6405 4886.1711 38407.8574 298.4745 33521.6864 38443.8245 299.2896 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 1810.8311 3325.5340 3542.7201 704.6518 -37.7064 -1075.3471 0.0000 25280.8108 4926.2351 38477.7294 300.9219 33551.4943 38520.2781 301.7237 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 1755.7722 3309.5130 3508.4936 706.5773 -37.1968 -1076.6942 0.0000 25283.0634 4988.3618 38437.8901 304.7169 33449.5283 38477.6263 301.7293 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 1722.4094 3373.4150 3519.2536 668.8312 -37.7652 -1087.0799 0.0000 25285.6215 4916.8636 38361.5491 300.3494 33444.6855 38405.2325 298.9682 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 1741.9237 3386.5296 3501.5578 690.5949 -37.5370 -1085.2383 0.0000 25260.4252 4886.1468 38344.4028 298.4730 33458.2560 38382.5370 298.3568 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 1764.6949 3257.7544 3508.1621 739.7502 -37.0162 -1047.6564 0.0000 25277.8805 4942.6553 38406.2247 301.9249 33463.5695 38450.7561 301.0577 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: 898.071, 0.0128498/step Wall: 904.668, 0.0129429/step, 1.55675 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 1792.6899 3397.5345 3497.7962 652.7045 -38.7013 -1122.3805 0.0000 25310.2468 4893.7170 38383.6071 298.9355 33489.8901 38426.4679 299.9823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 1751.1944 3333.0273 3527.7141 685.6867 -37.3471 -1097.8521 0.0000 25291.7629 4934.4033 38388.5895 301.4208 33454.1862 38427.2793 299.9098 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 1716.1369 3339.8599 3525.8890 680.5560 -37.3961 -1037.6972 0.0000 25268.8458 4843.6479 38299.8423 295.8770 33456.1944 38334.2770 298.6938 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 1749.0644 3366.4214 3534.5309 676.6457 -37.4628 -1115.8683 0.0000 25301.1210 4874.7263 38349.1785 297.7754 33474.4523 38392.0947 298.2926 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 1699.0724 3361.6334 3540.7930 700.5829 -37.6276 -1069.2674 0.0000 25281.0574 4900.1342 38376.3782 299.3275 33476.2440 38416.6814 299.6490 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 1771.4479 3347.4416 3508.8726 696.4470 -38.0710 -1055.0296 0.0000 25276.1109 4896.1873 38403.4067 299.0864 33507.2194 38439.2533 299.4827 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 1741.9241 3425.7373 3529.9906 685.7323 -38.2936 -1096.3911 0.0000 25297.1586 4931.5623 38477.4205 301.2473 33545.8582 38517.9654 301.2028 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 1765.7504 3393.9795 3501.6706 702.6868 -38.0312 -1060.1276 0.0000 25279.2763 4951.9029 38497.1076 302.4898 33545.2048 38540.5442 302.2089 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 1789.6415 3420.3219 3530.5393 664.6377 -39.2334 -1121.8955 0.0000 25289.4733 4930.9236 38464.4085 301.2083 33533.4849 38503.7534 302.7253 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 1777.0468 3347.7438 3563.1780 669.3344 -39.4904 -1089.5049 0.0000 25301.3559 4976.4534 38506.1170 303.9895 33529.6636 38547.8540 302.3604 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: 910.882, 0.0128107/step Wall: 917.571, 0.012903/step, 1.54836 hours remaining, 92.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 1784.7577 3355.0123 3522.4032 709.3962 -38.2412 -1107.6500 0.0000 25302.6036 4953.2870 38481.5688 302.5743 33528.2818 38527.2386 303.2615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 1753.8221 3350.6662 3520.8806 691.1805 -37.1700 -1092.7172 0.0000 25299.5240 4903.6485 38389.8347 299.5421 33486.1862 38435.1064 300.1155 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 1815.8168 3369.1026 3503.2469 669.0278 -37.1293 -1118.0482 0.0000 25302.2951 4885.5044 38389.8162 298.4338 33504.3117 38428.2206 298.5580 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 1770.3504 3335.4267 3493.2661 676.2905 -37.8402 -1121.3168 0.0000 25298.1794 4875.5298 38289.8858 297.8245 33414.3560 38333.5941 298.5870 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 1751.4236 3302.2743 3518.5037 688.1873 -37.6221 -1092.1139 0.0000 25281.4833 4886.3158 38298.4522 298.4834 33412.1363 38337.6253 296.4448 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 1786.0306 3388.0577 3517.8384 689.2918 -39.1180 -1060.8292 0.0000 25270.0234 4764.8398 38316.1345 291.0629 33551.2947 38352.7326 297.6075 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 1795.6828 3339.0973 3517.3742 700.6310 -37.2750 -1083.5156 0.0000 25270.6492 4903.3499 38405.9938 299.5239 33502.6439 38445.2871 299.3347 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 1727.6405 3316.4800 3557.1036 712.9517 -36.7117 -1102.9931 0.0000 25286.4200 4940.0401 38400.9311 301.7651 33460.8910 38446.7505 301.9951 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 1718.0864 3358.2961 3592.0849 677.6252 -37.3657 -1127.8189 0.0000 25313.2151 4863.3059 38357.4288 297.0778 33494.1230 38396.1220 298.6859 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 1694.9795 3303.6232 3550.0921 685.6359 -36.4083 -1058.2828 0.0000 25289.7675 4942.7201 38372.1273 301.9289 33429.4071 38412.6389 297.5459 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: 923.736, 0.0128549/step Wall: 930.519, 0.0129478/step, 1.55014 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 1707.9711 3369.9736 3556.7068 689.1334 -36.2103 -1100.3095 0.0000 25276.6002 4826.7713 38290.6366 294.8461 33463.8653 38331.1856 297.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 1722.0723 3281.2021 3542.9298 703.6565 -37.7217 -1058.3212 0.0000 25252.7866 4922.7766 38329.3811 300.7106 33406.6045 38367.6584 298.5378 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 1765.1604 3290.3837 3539.6989 703.2035 -35.8102 -1103.4791 0.0000 25275.8792 4891.4919 38326.5283 298.7995 33435.0365 38362.9742 296.8136 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 1762.7411 3345.7044 3562.4115 697.5354 -35.9785 -1146.5129 0.0000 25300.7204 4874.6994 38361.3207 297.7738 33486.6213 38402.2933 297.8513 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 1741.9999 3336.8160 3576.5856 682.9770 -36.8453 -1081.1603 0.0000 25284.1611 4858.9359 38363.4698 296.8109 33504.5339 38400.9014 299.0207 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 1740.3842 3258.6086 3519.3387 746.0834 -37.1473 -1070.0666 0.0000 25286.1660 4847.0560 38290.4231 296.0852 33443.3671 38330.5607 297.2927 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 1719.2469 3312.9163 3531.4545 694.4580 -36.6493 -1102.2236 0.0000 25322.0038 4841.7158 38282.9225 295.7590 33441.2066 38322.0574 295.3821 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 1756.5271 3279.9960 3541.3093 692.4913 -37.4239 -1053.8491 0.0000 25292.9251 4801.3878 38273.3636 293.2955 33471.9759 38312.1333 296.3030 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 1754.1293 3321.2140 3508.5455 683.3733 -37.5517 -1111.8061 0.0000 25288.1197 4901.3033 38307.3272 299.3989 33406.0240 38349.3171 295.8214 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 1823.4876 3409.5236 3520.1194 702.2117 -38.0280 -1129.7223 0.0000 25310.9666 4846.6654 38445.2239 296.0613 33598.5585 38485.4523 298.6777 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: 936.595, 0.0128587/step Wall: 943.467, 0.0129481/step, 1.54658 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 1758.7145 3332.1473 3527.5420 709.4935 -37.2106 -1049.7202 0.0000 25290.7452 4916.8854 38448.5972 300.3507 33531.7117 38487.9931 300.7446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 1751.7436 3285.6465 3527.1472 707.9882 -37.3662 -1066.9709 0.0000 25306.1143 4936.0518 38410.3545 301.5215 33474.3028 38451.8291 299.3378 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 1728.9723 3252.6474 3538.3182 724.4432 -38.6446 -1068.0516 0.0000 25314.4863 4932.2766 38384.4478 301.2909 33452.1712 38422.0083 299.3073 LDB: ============= START OF LOAD BALANCING ============== 947.423 LDB: ============== END OF LOAD BALANCING =============== 947.423 LDB: =============== DONE WITH MIGRATION ================ 947.423 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 1798.4964 3386.3925 3566.4099 690.2170 -38.7109 -1113.0127 0.0000 25307.0398 4803.2250 38400.0570 293.4077 33596.8320 38435.4873 298.3412 LDB: ============= START OF LOAD BALANCING ============== 948.739 LDB: ============== END OF LOAD BALANCING =============== 948.739 LDB: =============== DONE WITH MIGRATION ================ 948.739 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 1760.1930 3302.3711 3510.3746 707.1671 -37.9670 -1107.0333 0.0000 25282.8684 4975.0374 38393.0111 303.9030 33417.9738 38438.9723 300.2679 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 1747.5799 3417.3762 3500.7284 690.9650 -38.1104 -1097.7229 0.0000 25307.8113 4871.2715 38399.8989 297.5644 33528.6275 38432.8071 300.8290 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 1768.2392 3293.5722 3526.1533 726.2792 -37.9586 -1069.3650 0.0000 25295.6669 4928.1351 38430.7223 301.0379 33502.5871 38475.5439 300.2238 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 1723.6314 3310.8911 3513.2231 670.1240 -37.6547 -1070.0794 0.0000 25294.7584 4939.5861 38344.4800 301.7374 33404.8939 38382.3877 298.6529 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 1739.7616 3338.7075 3508.5718 681.8726 -36.7867 -1082.2487 0.0000 25307.1433 4784.2932 38241.3146 292.2513 33457.0214 38281.4250 296.7288 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 1705.1829 3367.0711 3553.5090 712.1112 -37.3033 -1114.5512 0.0000 25274.7857 4800.1343 38260.9398 293.2189 33460.8055 38299.2491 293.6317 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: 949.464, 0.012869/step Wall: 956.438, 0.0129711/step, 1.54572 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 1764.9735 3329.5695 3505.9889 699.2119 -37.2249 -1122.2231 0.0000 25256.9342 4835.1238 38232.3539 295.3563 33397.2300 38271.9971 296.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 1719.2683 3250.3793 3513.0720 731.6241 -37.4038 -1062.3393 0.0000 25277.4056 4753.2277 38145.2339 290.3536 33392.0062 38184.6609 294.3110 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 1710.3733 3323.8206 3526.4572 708.7714 -37.5991 -1092.9038 0.0000 25269.1881 4794.1020 38202.2098 292.8504 33408.1078 38242.7765 293.4650 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 1684.8888 3274.1359 3548.1408 677.7539 -37.1350 -1064.8594 0.0000 25259.3234 4815.2750 38157.5234 294.1438 33342.2484 38198.5544 293.0994 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 1718.7725 3311.8937 3519.9168 706.5250 -37.0225 -1117.5102 0.0000 25272.5015 4819.3357 38194.4126 294.3918 33375.0769 38233.2578 293.1969 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 1715.9465 3309.5405 3534.7481 715.2505 -38.3512 -1110.5016 0.0000 25313.0298 4826.2450 38265.9076 294.8139 33439.6626 38305.7718 294.2916 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 1731.9328 3367.9032 3528.7476 682.2375 -37.5269 -1108.4702 0.0000 25310.7082 4851.8507 38327.3829 296.3780 33475.5322 38362.8730 297.1313 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 1752.4874 3333.7125 3546.0855 695.6088 -37.6695 -1098.7528 0.0000 25312.9375 4791.5610 38295.9704 292.6952 33504.4094 38332.3760 298.4004 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 1668.5470 3353.8881 3580.1418 703.6957 -37.8706 -1126.9182 0.0000 25299.9301 4839.6283 38281.0423 295.6314 33441.4140 38321.8218 295.7819 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 1703.0644 3288.8002 3498.1712 723.5727 -37.4262 -1063.5761 0.0000 25276.8980 4925.9702 38315.4743 300.9057 33389.5041 38356.0705 296.6455 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: 962.32, 0.0128564/step Wall: 969.39, 0.0129519/step, 1.53983 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 1723.4806 3306.1958 3535.3495 695.1570 -37.5847 -1078.8417 0.0000 25276.6454 4947.1069 38367.5088 302.1968 33420.4020 38409.3033 299.2222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 1708.5597 3371.8547 3508.0596 676.9712 -37.7439 -1069.0131 0.0000 25292.0091 4915.1866 38365.8837 300.2470 33450.6971 38403.1950 298.7336 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 1729.5757 3324.0281 3529.9768 701.0230 -37.7308 -1100.5974 0.0000 25293.1758 4920.3854 38359.8366 300.5645 33439.4512 38404.0708 299.4961 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 1760.2398 3282.4592 3505.6357 703.8821 -38.5579 -1014.1805 0.0000 25273.5882 4909.6339 38382.7006 299.9078 33473.0667 38423.8683 299.2443 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 1772.0506 3357.6086 3504.5920 706.3766 -39.3838 -1093.6623 0.0000 25285.4743 4894.3826 38387.4386 298.9761 33493.0560 38430.1140 300.7001 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 1776.1545 3375.9958 3587.1783 689.6447 -38.8492 -1039.6635 0.0000 25267.8008 4870.2666 38488.5280 297.5030 33618.2614 38527.7670 300.0230 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 1795.4749 3249.3967 3511.8015 701.2499 -38.6585 -1064.3639 0.0000 25274.9437 4976.6307 38406.4751 304.0003 33429.8443 38448.0749 301.7550 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 1770.0016 3409.1766 3547.8348 696.5250 -38.3688 -1107.1063 0.0000 25268.5048 4894.7476 38441.3152 298.9984 33546.5676 38480.2799 301.3476 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 1759.1120 3313.8302 3557.6452 709.1519 -38.1055 -1071.8561 0.0000 25251.8723 5009.2893 38490.9393 305.9953 33481.6500 38536.0906 302.3934 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 1772.8853 3371.6471 3538.8722 713.3950 -39.2376 -1074.0441 0.0000 25237.0219 4873.6755 38394.2153 297.7112 33520.5398 38436.0442 301.1407 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: 975.166, 0.0128458/step Wall: 982.327, 0.0129366/step, 1.53442 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 1772.0922 3339.6236 3546.2438 656.6105 -38.8094 -1113.7500 0.0000 25283.5101 4930.7259 38376.2466 301.1962 33445.5207 38416.9519 299.7069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 1803.3247 3348.2591 3532.8969 719.6422 -38.2035 -1077.2762 0.0000 25275.8198 4870.3897 38434.8527 297.5105 33564.4630 38477.5009 301.3127 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 1798.5161 3358.5082 3576.9915 705.5109 -38.3137 -1113.8964 0.0000 25293.1124 4837.8577 38418.2868 295.5233 33580.4290 38456.7778 300.3359 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 1752.8908 3299.6030 3512.7956 712.9822 -36.9448 -1047.3198 0.0000 25284.3733 4993.2310 38471.6113 305.0143 33478.3803 38513.2478 300.7168 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 1776.3832 3341.4879 3521.5323 731.5841 -36.6419 -1061.5851 0.0000 25282.4236 4864.8225 38420.0066 297.1704 33555.1841 38463.0726 300.9549 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 1816.4399 3327.8575 3493.9084 714.0800 -36.5636 -1097.7960 0.0000 25286.1244 4864.9442 38368.9948 297.1779 33504.0507 38404.9953 298.7283 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 1752.9155 3319.9876 3492.3222 686.6116 -37.2374 -1078.5554 0.0000 25275.0845 4943.4401 38354.5688 301.9728 33411.1287 38391.9223 297.8393 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 1718.0581 3320.3788 3498.0145 689.1394 -36.7170 -1128.5296 0.0000 25299.5670 4891.6109 38251.5221 298.8068 33359.9112 38295.1667 298.1778 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 1763.9598 3298.9711 3516.1737 724.2172 -36.3671 -1068.2099 0.0000 25290.2664 4812.8311 38301.8423 293.9945 33489.0112 38339.1406 295.7742 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 1772.8075 3381.7684 3510.9869 694.7288 -36.9708 -1122.6030 0.0000 25286.6938 4813.0700 38300.4816 294.0091 33487.4116 38341.9074 295.5457 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: 988.017, 0.0128508/step Wall: 995.27, 0.0129434/step, 1.53163 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 1782.0657 3303.9730 3506.9759 738.1782 -37.0725 -1081.3868 0.0000 25281.8823 4847.3266 38341.9424 296.1017 33494.6159 38382.4077 297.8230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 1750.3142 3383.7999 3520.7991 669.2666 -37.1589 -1078.2280 0.0000 25285.4044 4882.3181 38376.5155 298.2392 33494.1974 38419.3055 298.6905 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 1792.4792 3355.4371 3566.6627 703.8753 -37.8044 -1103.6861 0.0000 25309.2193 4795.3103 38381.4936 292.9242 33586.1833 38422.4693 298.8099 LDB: ============= START OF LOAD BALANCING ============== 999.221 LDB: ============== END OF LOAD BALANCING =============== 999.221 LDB: =============== DONE WITH MIGRATION ================ 999.221 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 1786.5835 3246.8020 3515.3776 716.0846 -38.0983 -1067.0748 0.0000 25283.0028 4960.6452 38403.3225 303.0238 33442.6774 38444.0361 299.6877 LDB: ============= START OF LOAD BALANCING ============== 1000.53 LDB: ============== END OF LOAD BALANCING =============== 1000.53 LDB: =============== DONE WITH MIGRATION ================ 1000.53 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 1734.1813 3333.7576 3489.8843 696.1316 -37.6119 -1083.7527 0.0000 25282.0372 4939.8624 38354.4899 301.7543 33414.6274 38398.7171 299.8533 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 1744.4723 3377.7458 3535.5916 693.7534 -37.4941 -1132.2574 0.0000 25293.6114 4840.5197 38315.9426 295.6859 33475.4229 38356.1107 298.6721 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 1726.1727 3250.8020 3550.5718 701.5576 -38.1874 -1109.3541 0.0000 25268.8312 4884.8848 38235.2785 298.3959 33350.3938 38277.8147 297.4186 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 1753.8081 3303.9812 3511.4678 711.2138 -37.9518 -1080.0982 0.0000 25268.4519 4813.0337 38243.9066 294.0069 33430.8728 38278.3651 295.7029 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 1726.6974 3348.2059 3504.8239 694.9242 -37.1274 -1063.9693 0.0000 25259.7959 4864.6843 38298.0348 297.1620 33433.3505 38335.3239 295.3198 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 1755.8776 3387.6825 3531.1533 701.3708 -38.2118 -1109.5326 0.0000 25274.9620 4881.5077 38384.8096 298.1897 33503.3019 38420.6392 298.1473 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: 1000.86, 0.0128413/step Wall: 1008.2, 0.0129313/step, 1.52661 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 1779.6795 3404.3593 3535.2700 734.9824 -37.4014 -1110.8915 0.0000 25286.0855 5002.3896 38594.4735 305.5738 33592.0838 38638.2514 303.2135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 1775.5903 3398.9002 3505.0968 684.7509 -36.7941 -1083.8248 0.0000 25274.6261 5030.5010 38548.8463 307.2910 33518.3453 38589.0757 304.8098 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 1772.2803 3393.1400 3539.4272 691.8176 -37.4765 -1102.7810 0.0000 25281.3751 4895.2493 38433.0319 299.0291 33537.7826 38478.5427 302.3687 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 1805.8553 3349.3031 3548.6828 661.4719 -36.5185 -1083.2221 0.0000 25283.6184 4783.7471 38312.9380 292.2179 33529.1909 38351.9316 299.8040 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 1767.5894 3381.7902 3519.2417 709.8304 -37.0455 -1145.3182 0.0000 25296.7721 4868.0866 38360.9468 297.3698 33492.8601 38402.8714 298.8841 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 1735.3476 3299.6258 3549.3486 680.0099 -37.3406 -1097.4967 0.0000 25299.9450 4952.3571 38381.7967 302.5175 33429.4396 38420.8201 299.8429 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 1784.8637 3307.1445 3543.3389 694.8741 -37.1301 -1077.7484 0.0000 25301.3726 4844.4539 38361.1692 295.9262 33516.7153 38397.4985 297.4864 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 1766.5356 3315.0587 3501.1676 709.4942 -37.1363 -1103.3878 0.0000 25282.9719 4908.2830 38342.9870 299.8252 33434.7040 38383.3535 297.4589 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 1818.2703 3408.6872 3535.1943 677.6119 -37.0513 -1107.3304 0.0000 25279.5379 4783.5262 38358.4461 292.2044 33574.9199 38397.0146 298.5579 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 1785.6602 3291.3496 3507.4270 710.1683 -36.6564 -1061.3940 0.0000 25272.1898 4898.0509 38366.7954 299.2002 33468.7446 38410.0617 298.7662 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: 1013.69, 0.0128307/step Wall: 1021.12, 0.0129204/step, 1.52173 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 1730.1707 3258.0485 3502.6072 716.0201 -37.7900 -1017.9276 0.0000 25270.0291 4897.1670 38318.3250 299.1462 33421.1580 38363.1027 298.5994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 1738.9029 3375.9082 3487.9398 671.1762 -38.2740 -1117.1867 0.0000 25309.2151 4830.5311 38258.2126 295.0757 33427.6815 38297.4121 297.0480 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 1760.1200 3328.3615 3521.7318 687.2852 -38.1572 -1089.7529 0.0000 25306.7572 4883.1838 38359.5293 298.2920 33476.3455 38396.6426 296.9832 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 1712.9028 3284.9280 3509.3639 687.5853 -37.8186 -1044.8403 0.0000 25308.1078 4916.6158 38336.8446 300.3343 33420.2289 38376.5437 297.0300 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 1776.5658 3269.7657 3511.2749 688.7167 -36.2567 -1066.5794 0.0000 25293.6301 4936.5307 38373.6477 301.5508 33437.1171 38415.8877 299.1529 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 1774.2751 3338.9090 3534.3838 701.4805 -37.2825 -1107.7973 0.0000 25292.7274 4960.4448 38457.1408 303.0116 33496.6960 38498.7346 300.1991 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 1761.3894 3346.2955 3527.8220 689.1153 -37.5831 -1066.4010 0.0000 25276.7695 4887.4909 38384.8985 298.5551 33497.4076 38424.5867 300.5247 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 1779.0532 3375.9507 3474.2621 666.1638 -36.9376 -1098.9550 0.0000 25299.1099 4930.4311 38389.0783 301.1782 33458.6472 38427.8047 299.3180 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 1733.4101 3313.6310 3482.3537 685.1925 -36.5059 -1059.9880 0.0000 25305.4548 4970.9993 38394.5475 303.6563 33423.5482 38436.7798 300.4575 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 1753.0799 3318.5050 3482.2136 684.5524 -35.9478 -1066.6404 0.0000 25300.0876 4902.8466 38338.6968 299.4932 33435.8502 38382.9699 299.2089 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: 1026.51, 0.0128229/step Wall: 1034.03, 0.012912/step, 1.51716 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 1808.5276 3292.2621 3514.3051 726.8067 -37.2531 -1118.6654 0.0000 25307.3230 4916.2820 38409.5881 300.3139 33493.3061 38451.4947 299.1402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 1803.5199 3297.4351 3506.5797 710.4216 -37.3650 -1090.6783 0.0000 25306.4779 4886.7758 38383.1667 298.5115 33496.3909 38426.7905 300.4451 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 1810.0144 3288.0895 3501.4402 693.0529 -35.9572 -1085.0650 0.0000 25305.9951 4908.8173 38386.3873 299.8579 33477.5699 38427.6889 299.6591 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 1804.1101 3355.6467 3508.0759 675.0611 -37.0455 -1104.7703 0.0000 25308.8449 4806.2235 38316.1465 293.5909 33509.9230 38354.7944 297.7489 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 1744.6561 3285.3265 3506.3817 689.9154 -36.9355 -1099.1460 0.0000 25314.3562 4888.1446 38292.6990 298.5951 33404.5544 38338.5391 296.1921 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 1711.4593 3336.0352 3483.0405 697.1333 -37.9095 -1108.3117 0.0000 25307.2365 4883.1317 38271.8153 298.2889 33388.6836 38313.1567 296.2546 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 1731.9024 3356.0873 3492.1763 712.9459 -37.9382 -1079.8336 0.0000 25287.2794 4875.1155 38337.7350 297.7992 33462.6195 38372.7997 297.0212 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 1745.0293 3359.7081 3533.5328 709.0822 -37.5460 -1127.3422 0.0000 25300.4627 4880.2228 38363.1498 298.1112 33482.9269 38403.9325 299.3288 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 1721.0029 3340.8410 3494.0375 709.0097 -36.9654 -1115.9349 0.0000 25321.0208 4811.5200 38244.5318 293.9144 33433.0117 38284.1328 296.5592 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 1799.8123 3280.1106 3487.9536 712.7609 -37.2530 -1055.4973 0.0000 25303.1680 4838.5453 38329.6004 295.5653 33491.0551 38368.7960 296.2521 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: 1039.34, 0.0128247/step Wall: 1046.95, 0.0129135/step, 1.51375 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 1772.7722 3283.5575 3523.8663 728.0456 -37.5624 -1088.7155 0.0000 25305.0262 4779.1666 38266.1564 291.9381 33486.9898 38305.1174 295.9025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 1727.3330 3335.7581 3540.9282 672.7775 -38.3134 -1129.9019 0.0000 25304.1174 4906.6558 38319.3548 299.7258 33412.6990 38367.1073 297.2103 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 1722.7293 3366.6856 3477.8606 697.4024 -38.6465 -1105.6311 0.0000 25276.0460 4887.0424 38283.4887 298.5277 33396.4463 38325.7637 296.5882 LDB: ============= START OF LOAD BALANCING ============== 1050.89 LDB: ============== END OF LOAD BALANCING =============== 1050.89 LDB: =============== DONE WITH MIGRATION ================ 1050.89 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 1712.7840 3306.3451 3529.5522 715.9745 -38.2197 -1092.8428 0.0000 25301.5443 4909.9814 38345.1190 299.9290 33435.1376 38384.3564 297.9029 LDB: ============= START OF LOAD BALANCING ============== 1052.2 LDB: ============== END OF LOAD BALANCING =============== 1052.2 LDB: =============== DONE WITH MIGRATION ================ 1052.2 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 1786.3019 3328.2918 3521.3583 702.4441 -36.6034 -1089.4005 0.0000 25319.1341 4854.4103 38385.9366 296.5344 33531.5263 38428.7876 299.7022 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 1781.9770 3382.0802 3521.8520 676.3374 -37.0222 -1097.8125 0.0000 25317.7669 4801.8091 38346.9878 293.3212 33545.1788 38387.4949 298.5672 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 1715.5979 3387.7672 3520.4529 695.8299 -37.5579 -1111.3669 0.0000 25282.7435 4949.6006 38403.0672 302.3492 33453.4666 38441.8095 300.1680 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 1791.1031 3380.7733 3517.2776 688.9330 -36.8870 -1083.1507 0.0000 25278.7093 4850.6284 38387.3868 296.3034 33536.7584 38428.2657 300.6506 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 1729.2588 3304.9419 3493.9527 702.6138 -37.6116 -1057.3799 0.0000 25287.7632 4978.3043 38401.8432 304.1025 33423.5389 38447.4417 299.1064 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 1788.9548 3302.8497 3538.7177 694.0173 -37.8525 -1077.4104 0.0000 25273.4785 4892.4886 38375.2438 298.8604 33482.7551 38416.9556 299.6490 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: 1052.19, 0.0128561/step Wall: 1059.89, 0.0129452/step, 1.51386 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 1788.9860 3244.7285 3532.6884 699.9074 -36.9491 -1056.8446 0.0000 25272.2366 4953.8271 38398.5803 302.6073 33444.7532 38440.5790 300.1418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 1832.6639 3306.0880 3538.4830 698.3284 -35.9994 -1076.2193 0.0000 25279.0377 4903.6234 38446.0057 299.5406 33542.3823 38484.4202 300.0348 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 1824.1758 3353.7678 3501.5654 693.4838 -35.8991 -1130.9003 0.0000 25320.9801 4868.6788 38395.8524 297.4060 33527.1736 38432.7518 300.8195 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 1786.9582 3331.1773 3482.5238 714.8229 -36.5867 -1089.0867 0.0000 25304.0333 4913.3553 38407.1975 300.1351 33493.8421 38449.6131 300.0068 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 1807.1834 3361.1852 3524.5901 710.9593 -35.5963 -1073.8729 0.0000 25293.3528 4845.4755 38433.2771 295.9886 33587.8016 38474.3471 301.4003 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 1803.3424 3323.8831 3513.3789 695.7023 -36.0858 -1140.0244 0.0000 25291.2066 4930.9279 38382.3311 301.2085 33451.4032 38426.0848 301.3320 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 1757.2571 3272.3933 3516.9770 719.7563 -36.7798 -1111.3742 0.0000 25306.2095 4893.9219 38318.3612 298.9480 33424.4392 38357.2063 298.3814 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 1751.5829 3378.5812 3524.4087 670.9909 -37.1814 -1091.2720 0.0000 25287.4532 4879.6005 38364.1640 298.0732 33484.5635 38407.9615 298.3746 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 1788.7681 3261.5922 3512.2257 721.3121 -38.8772 -1111.6574 0.0000 25285.2091 4949.9570 38368.5295 302.3709 33418.5725 38410.4194 299.4319 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 1749.6227 3318.5860 3550.5386 688.2023 -39.0236 -1094.5384 0.0000 25262.7553 4952.6749 38388.8177 302.5369 33436.1428 38431.7390 300.0829 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: 1065.05, 0.0128584/step Wall: 1072.84, 0.0129472/step, 1.5105 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 1801.0077 3305.8042 3521.8978 709.4059 -38.7786 -1094.6875 0.0000 25271.7607 4915.4089 38391.8191 300.2605 33476.4101 38429.8483 300.5375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 1770.2800 3399.0131 3504.1196 703.8031 -38.6130 -1115.9119 0.0000 25286.3531 4886.3037 38395.3478 298.4826 33509.0441 38440.2461 300.0997 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 1766.4177 3326.9199 3510.2342 690.6585 -38.2404 -1055.7456 0.0000 25248.8888 4984.4424 38433.5755 304.4775 33449.1331 38472.5588 301.2280 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 1741.6446 3364.4213 3536.1534 702.4807 -37.3011 -1084.0710 0.0000 25274.9105 4905.9223 38404.1608 299.6810 33498.2385 38447.9325 300.3349 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 1802.8297 3361.3247 3529.6440 697.4097 -37.6818 -1089.3578 0.0000 25287.0469 4939.3639 38490.5794 301.7238 33551.2155 38529.5237 301.3363 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 1856.2972 3354.8410 3491.1773 704.2171 -38.8695 -1103.3556 0.0000 25268.7090 4965.6331 38498.6495 303.3285 33533.0164 38536.8773 304.3569 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 1781.3997 3367.1402 3502.8967 730.1338 -38.5968 -1050.9156 0.0000 25255.7692 4870.0135 38417.8407 297.4875 33547.8272 38456.5102 302.5745 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 1770.8083 3394.3139 3525.5043 686.5180 -37.7122 -1122.4254 0.0000 25263.5709 4983.5653 38464.1432 304.4239 33480.5778 38504.9120 301.9731 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 1776.7673 3309.2881 3503.5792 722.5977 -37.3811 -1103.7658 0.0000 25273.9033 4929.9703 38374.9591 301.1500 33444.9888 38417.1668 300.5301 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 1831.3966 3299.8391 3508.2415 700.0644 -37.6828 -1110.5563 0.0000 25280.2649 4892.2299 38363.7972 298.8446 33471.5673 38404.7072 298.9629 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: 1077.89, 0.0128362/step Wall: 1085.76, 0.0129211/step, 1.50388 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 1779.0566 3232.8014 3533.8935 735.7551 -37.8412 -1116.7162 0.0000 25269.1164 4939.0327 38335.0983 301.7036 33396.0656 38377.2667 298.7282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 1733.0474 3345.0805 3518.9585 719.9269 -38.0868 -1116.3405 0.0000 25286.2227 4905.5701 38354.3788 299.6595 33448.8087 38396.5084 298.2147 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 1798.0771 3361.2354 3511.5924 697.3270 -37.4007 -1123.4958 0.0000 25311.8798 4886.0124 38405.2276 298.4648 33519.2152 38443.3256 300.1684 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 1772.1419 3311.0683 3538.1191 690.9907 -37.8221 -1103.2980 0.0000 25301.7429 4947.9988 38420.9417 302.2513 33472.9429 38464.4361 300.3363 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 1782.4487 3298.2371 3515.1394 707.7260 -37.7909 -1100.6362 0.0000 25295.5451 4952.4230 38413.0923 302.5216 33460.6693 38457.8428 301.3057 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 1769.3645 3320.2874 3504.0621 698.6707 -37.6912 -1099.3336 0.0000 25287.6441 4908.3864 38351.3903 299.8316 33443.0039 38393.5231 300.5922 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 1734.0269 3336.1598 3499.0833 698.6378 -38.6849 -1103.8183 0.0000 25296.5887 4886.8627 38308.8562 298.5168 33421.9935 38349.2578 298.3190 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 1749.6609 3317.3864 3477.5666 747.9632 -38.4800 -1121.5943 0.0000 25301.1151 4890.4985 38324.1163 298.7389 33433.6178 38364.7021 299.1259 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 1804.9378 3364.5737 3515.7476 708.1005 -38.5031 -1074.5420 0.0000 25258.1329 4920.0793 38458.5266 300.5458 33538.4473 38501.9358 300.1257 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 1799.7007 3438.5168 3526.9232 689.0445 -38.0426 -1098.7659 0.0000 25275.9063 4849.7742 38443.0573 296.2512 33593.2831 38484.8548 302.4509 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: 1090.74, 0.0128506/step Wall: 1098.7, 0.0129351/step, 1.50191 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 1695.5495 3351.1264 3537.8979 711.4709 -37.9768 -1054.8793 0.0000 25274.7199 4949.3041 38427.2126 302.3310 33477.9085 38468.0025 301.8501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 1781.2899 3283.1589 3499.7085 742.8174 -38.4247 -1119.6239 0.0000 25299.5791 4965.5550 38414.0602 303.3237 33448.5052 38450.6367 300.1391 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 1758.9295 3321.1090 3513.1819 701.0172 -37.6627 -1065.1608 0.0000 25288.2653 4856.5461 38336.2254 296.6649 33479.6794 38375.5326 299.5265 LDB: ============= START OF LOAD BALANCING ============== 1102.65 LDB: ============== END OF LOAD BALANCING =============== 1102.65 LDB: =============== DONE WITH MIGRATION ================ 1102.65 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 1748.3522 3323.0998 3504.0974 701.9220 -37.1511 -1108.6316 0.0000 25280.5993 4905.8374 38318.1255 299.6759 33412.2881 38355.4678 298.7139 LDB: ============= START OF LOAD BALANCING ============== 1103.96 LDB: ============== END OF LOAD BALANCING =============== 1103.96 LDB: =============== DONE WITH MIGRATION ================ 1103.96 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 1743.9522 3312.4992 3498.4766 707.4583 -36.9382 -1076.3956 0.0000 25287.2590 4902.4129 38338.7245 299.4667 33436.3116 38377.0576 298.2394 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 1758.0000 3291.3102 3485.7369 714.4585 -36.6294 -1082.5400 0.0000 25298.9113 4924.2662 38353.5136 300.8016 33429.2474 38395.5364 299.4399 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 1790.3767 3336.2665 3502.6638 662.9028 -37.6722 -1101.5454 0.0000 25306.2353 4868.3197 38327.5472 297.3841 33459.2275 38365.6356 299.7115 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 1758.5415 3365.5212 3540.0044 725.3653 -37.4043 -1098.6357 0.0000 25308.9441 4805.7010 38368.0374 293.5590 33562.3365 38410.4964 298.9067 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 1769.5740 3326.9982 3471.8855 712.2086 -36.9731 -1111.5214 0.0000 25309.5053 4906.2214 38347.8985 299.6993 33441.6771 38390.3497 298.5785 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 1760.6856 3288.0535 3545.2640 693.5704 -36.0862 -1110.4560 0.0000 25290.8156 4936.5747 38368.4216 301.5535 33431.8470 38406.0782 300.1370 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: 1103.6, 0.0128645/step Wall: 1111.64, 0.0129476/step, 1.49977 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 1754.1702 3373.9986 3531.1081 705.2744 -36.2030 -1100.7399 0.0000 25273.7313 4869.9851 38371.3249 297.4858 33501.3398 38410.6159 300.2764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 1801.6804 3326.5391 3518.0003 701.3452 -36.9266 -1069.8183 0.0000 25266.4125 4807.5419 38314.7745 293.6714 33507.2326 38354.2082 298.5236 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 1740.6287 3376.2062 3526.5872 728.2839 -37.5646 -1137.2968 0.0000 25266.4714 4879.4411 38342.7572 298.0634 33463.3161 38381.0530 298.2536 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 1714.3818 3355.8567 3524.6766 670.0976 -37.3100 -1094.5923 0.0000 25290.1966 4898.8666 38322.1736 299.2500 33423.3070 38364.9921 298.7094 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 1736.0598 3308.3716 3529.4964 706.6708 -35.7055 -1100.0004 0.0000 25311.3228 4836.1379 38292.3535 295.4182 33456.2156 38335.6191 297.8272 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 1725.2992 3287.6211 3521.9481 689.0301 -36.3790 -1052.7615 0.0000 25299.5101 4833.3603 38267.6285 295.2485 33434.2682 38306.3807 297.5316 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 1737.1106 3273.1510 3523.7667 685.7740 -37.3925 -1078.7425 0.0000 25290.4031 4896.4842 38290.5546 299.1045 33394.0703 38332.3570 297.4336 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 1770.7536 3359.8543 3518.7972 720.0890 -36.9060 -1107.6599 0.0000 25303.6892 4802.4968 38331.1142 293.3632 33528.6174 38364.5826 296.1285 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 1761.9037 3340.4568 3560.3223 657.6572 -37.7753 -1139.5438 0.0000 25318.1870 4833.9325 38295.1404 295.2835 33461.2079 38330.9543 296.8218 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 1771.0136 3245.7527 3513.7264 717.4662 -36.7334 -1101.5775 0.0000 25316.8448 4939.1119 38365.6046 301.7084 33426.4927 38406.7364 298.4067 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: 1116.45, 0.0128499/step Wall: 1124.58, 0.0129323/step, 1.4944 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 1745.5065 3375.8753 3512.2086 698.7800 -37.5223 -1104.6808 0.0000 25305.4085 4912.1481 38407.7239 300.0613 33495.5758 38444.6697 300.1542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 1718.0991 3393.2624 3466.6891 703.1243 -36.8267 -1111.2534 0.0000 25307.9349 4923.1527 38364.1825 300.7336 33441.0297 38409.0047 300.4648 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 1745.3664 3396.6842 3505.8567 678.1873 -36.5941 -1079.8571 0.0000 25310.4363 4866.0366 38386.1162 297.2446 33520.0796 38430.5296 300.6585 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 1754.2480 3328.8597 3521.4577 750.7071 -36.2562 -1092.8281 0.0000 25287.8340 4891.0102 38405.0324 298.7701 33514.0221 38441.0582 299.8449 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 1755.8639 3347.5463 3521.1417 712.4635 -36.8071 -1065.1471 0.0000 25305.0185 4949.3106 38489.3903 302.3314 33540.0797 38532.2398 300.3521 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 1782.7593 3321.1505 3536.0336 752.5542 -39.1849 -1125.4450 0.0000 25287.5711 4937.4478 38452.8866 301.6068 33515.4388 38489.0903 301.6796 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 1770.4457 3372.1299 3534.3517 709.8045 -38.5699 -1146.7435 0.0000 25291.6237 4881.0673 38374.1094 298.1628 33493.0421 38417.4243 301.7785 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 1750.0698 3425.2963 3497.2213 675.9736 -36.9556 -1109.8474 0.0000 25313.2885 4888.0766 38403.1232 298.5909 33515.0466 38447.9751 300.5899 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 1786.4421 3332.8763 3513.1408 687.8201 -37.7412 -1070.7240 0.0000 25303.8131 4923.0969 38438.7241 300.7302 33515.6273 38477.1490 300.2439 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 1766.6032 3373.8661 3487.1038 685.3455 -37.7159 -1111.3664 0.0000 25280.0078 4932.0051 38375.8491 301.2743 33443.8440 38415.2765 300.4109 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: 1129.29, 0.0128402/step Wall: 1137.5, 0.01292/step, 1.48939 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 1758.4471 3336.2157 3536.4257 735.0355 -38.3004 -1097.3797 0.0000 25277.5084 4881.1426 38389.0950 298.1674 33507.9524 38430.2696 300.3992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 1745.3542 3409.9164 3516.1865 688.7023 -38.5809 -1172.1275 0.0000 25315.0530 4943.0195 38407.5235 301.9471 33464.5039 38448.3314 300.0057 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 1691.7833 3384.9418 3545.1781 698.9211 -37.2764 -1051.9064 0.0000 25256.5916 4956.7295 38444.9627 302.7846 33488.2331 38486.4191 301.7757 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 1790.5646 3424.5995 3487.7150 645.7675 -38.0444 -1084.3339 0.0000 25275.8624 4957.4570 38459.5877 302.8291 33502.1307 38494.1171 302.2413 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 1739.9182 3346.7553 3511.9709 680.4601 -38.8449 -1103.0965 0.0000 25258.1246 5022.4449 38417.7327 306.7989 33395.2878 38463.7466 302.2744 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 1758.1214 3374.4929 3517.4252 673.6906 -38.8165 -1114.1437 0.0000 25277.6570 5015.8803 38464.3073 306.3979 33448.4270 38509.2981 301.3792 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 1725.3435 3367.1308 3557.2193 719.5194 -38.6676 -1142.3982 0.0000 25283.9117 5017.5469 38489.6059 306.4997 33472.0589 38530.4719 302.7610 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 1719.7761 3377.9631 3525.5389 688.3286 -38.2407 -1064.2965 0.0000 25287.2485 4947.1962 38443.5141 302.2023 33496.3179 38486.2060 304.1777 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 1746.1268 3310.4381 3523.8645 720.1687 -38.1155 -1086.9572 0.0000 25278.4636 4959.2703 38413.2594 302.9398 33453.9891 38454.8788 302.2030 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 1794.6948 3318.4644 3497.7632 715.4973 -38.9133 -1104.6151 0.0000 25279.0161 4860.3792 38322.2866 296.8990 33461.9074 38357.2758 298.1242 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: 1142.14, 0.0128504/step Wall: 1150.42, 0.0129282/step, 1.48674 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 1715.1776 3330.8889 3536.5643 722.3121 -39.1033 -1154.6498 0.0000 25278.3829 4917.2650 38306.8377 300.3739 33389.5727 38346.3382 297.7841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 1786.2459 3369.9685 3492.2882 721.4471 -37.9672 -1074.1691 0.0000 25246.7175 4862.7542 38367.2851 297.0441 33504.5310 38403.0290 299.6680 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 1774.5194 3370.5342 3489.8580 710.7321 -39.0189 -1099.6357 0.0000 25267.0095 4921.1871 38395.1859 300.6135 33473.9988 38432.7674 300.1804 LDB: ============= START OF LOAD BALANCING ============== 1154.38 LDB: ============== END OF LOAD BALANCING =============== 1154.38 LDB: =============== DONE WITH MIGRATION ================ 1154.38 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 1759.4996 3372.5185 3528.0247 683.7108 -38.7883 -1087.6358 0.0000 25273.8687 4915.5814 38406.7797 300.2711 33491.1983 38447.8198 300.9197 LDB: ============= START OF LOAD BALANCING ============== 1155.69 LDB: ============== END OF LOAD BALANCING =============== 1155.69 LDB: =============== DONE WITH MIGRATION ================ 1155.69 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 1751.1997 3337.4129 3546.7180 695.0759 -38.5298 -1105.5991 0.0000 25276.1777 4911.9694 38374.4249 300.0504 33462.4555 38413.8961 300.2205 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 1762.1163 3263.9828 3527.1589 721.1956 -38.5399 -1089.4189 0.0000 25277.8107 4898.4480 38322.7534 299.2245 33424.3054 38357.9714 299.1858 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 1774.4885 3337.8366 3531.9820 705.5232 -38.6835 -1106.2790 0.0000 25296.4155 4903.3717 38404.6551 299.5252 33501.2833 38441.9270 297.7737 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 1732.7178 3358.6159 3473.6066 708.8848 -38.0616 -1090.4862 0.0000 25302.8184 4957.3742 38405.4698 302.8240 33448.0956 38446.7709 300.8023 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 1784.0327 3352.6646 3494.2693 726.8060 -38.4653 -1064.9541 0.0000 25265.2514 4955.8009 38475.4056 302.7279 33519.6047 38510.7035 302.6341 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 1744.8465 3377.3077 3524.1538 691.4605 -38.6083 -1059.9817 0.0000 25259.8567 4931.9033 38430.9385 301.2681 33499.0352 38471.7082 302.6556 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: 1155.01, 0.0128694/step Wall: 1163.38, 0.0129581/step, 1.48658 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 1770.6211 3363.4864 3521.5527 700.7141 -38.5144 -1060.4643 0.0000 25276.4824 4844.3509 38378.2291 295.9199 33533.8782 38419.5712 300.7860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 1780.7997 3310.8320 3523.6488 694.7299 -37.6573 -1112.9840 0.0000 25299.6417 4897.1240 38356.1350 299.1436 33459.0109 38396.9676 300.8484 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 1750.8345 3400.1310 3515.7041 653.9257 -37.0738 -1091.9693 0.0000 25281.7767 4828.7839 38302.1128 294.9690 33473.3289 38343.1898 297.9441 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 1718.5718 3332.3793 3532.5114 714.5819 -36.6704 -1099.9926 0.0000 25278.8909 4914.9065 38355.1788 300.2298 33440.2723 38390.7257 298.4411 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 1776.0780 3411.4920 3480.0123 714.2067 -37.9174 -1114.7694 0.0000 25303.9704 4921.6753 38454.7479 300.6433 33533.0726 38491.7151 300.4586 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 1779.3286 3412.3391 3500.1549 698.0004 -38.2238 -1116.7534 0.0000 25319.3504 4843.4302 38397.6265 295.8637 33554.1963 38434.5442 302.1554 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 1739.2147 3320.0544 3511.9847 733.2115 -37.6203 -1092.9014 0.0000 25311.1734 4899.3960 38384.5130 299.2824 33485.1170 38425.8323 298.2258 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 1779.3582 3426.1681 3526.9748 674.7410 -37.9463 -1144.1413 0.0000 25310.3412 4861.7792 38397.2750 296.9845 33535.4958 38434.1835 301.0154 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 1740.6702 3416.5026 3467.6121 674.8585 -36.8509 -1094.2708 0.0000 25288.5678 4958.3043 38415.3938 302.8808 33457.0895 38457.4660 299.7462 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 1729.6396 3340.1550 3509.0077 711.1372 -35.6292 -1067.5240 0.0000 25283.5255 4921.8609 38392.1727 300.6547 33470.3118 38432.5331 301.2429 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: 1167.87, 0.0128583/step Wall: 1176.34, 0.0129533/step, 1.48243 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 1726.0039 3409.5062 3495.5487 683.1605 -35.3905 -1064.0788 0.0000 25295.2865 4900.9019 38410.9383 299.3744 33510.0364 38449.7749 300.6907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 1697.2178 3375.1731 3498.7625 709.2935 -35.1549 -1089.2741 0.0000 25295.3406 4923.4731 38374.8316 300.7531 33451.3585 38414.5015 299.3530 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 1692.0069 3347.8870 3501.6192 696.9351 -35.7938 -1097.7757 0.0000 25285.9130 4913.3784 38304.1701 300.1365 33390.7917 38348.2708 298.8765 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 1749.8093 3351.8411 3496.7396 679.0895 -36.4049 -1070.9967 0.0000 25264.8484 4878.1387 38313.0651 297.9839 33434.9264 38351.4635 298.2858 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 1729.1169 3402.1527 3471.0000 703.2675 -36.1488 -1110.1162 0.0000 25305.8706 4846.2043 38311.3471 296.0331 33465.1428 38351.5342 297.4198 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 1730.6893 3331.9767 3477.0351 709.9308 -37.0941 -1107.6281 0.0000 25294.8763 4878.8549 38278.6410 298.0276 33399.7861 38320.3584 298.8821 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 1706.0836 3397.0213 3501.3286 668.8011 -39.1030 -1087.2988 0.0000 25298.4653 4847.6192 38292.9174 296.1196 33445.2982 38338.5003 297.9443 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 1707.3968 3406.8579 3482.6166 704.6120 -38.9273 -1084.6720 0.0000 25290.2072 4930.6952 38398.7863 301.1943 33468.0912 38441.3353 299.3697 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 1781.8122 3318.6988 3535.5490 705.6383 -38.9763 -1039.8093 0.0000 25279.4642 4938.6402 38481.0172 301.6796 33542.3770 38521.4767 301.4678 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 1783.8130 3390.6760 3544.9302 716.6536 -39.5777 -1169.6378 0.0000 25313.1933 4942.9681 38483.0188 301.9440 33540.0507 38518.3320 302.5081 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: 1180.72, 0.0128472/step Wall: 1189.27, 0.0129391/step, 1.47722 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 1772.4135 3373.2940 3493.7413 692.5544 -39.4343 -1122.3442 0.0000 25292.3974 4903.8502 38366.4722 299.5545 33462.6220 38409.5993 300.1537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 1761.8649 3385.1780 3505.3631 688.5205 -37.9553 -1070.0073 0.0000 25258.3465 4929.5910 38420.9015 301.1269 33491.3104 38456.8742 299.2367 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 1776.7361 3391.1013 3490.2117 688.1006 -37.1643 -1084.3554 0.0000 25262.2095 4877.6739 38364.5135 297.9555 33486.8396 38399.5002 301.0343 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 1759.1812 3408.6253 3485.5391 679.8718 -36.7604 -1104.0339 0.0000 25283.4503 4835.8000 38311.6734 295.3976 33475.8734 38349.9474 298.6466 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 1764.6641 3341.2652 3490.6971 712.0841 -37.2868 -1074.3819 0.0000 25278.2379 4810.9554 38286.2351 293.8799 33475.2796 38324.9712 297.4845 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 1769.1444 3342.8609 3512.8775 683.5282 -38.2700 -1078.9782 0.0000 25276.4118 4806.3306 38273.9052 293.5974 33467.5746 38311.8806 297.9659 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 1769.2196 3255.3798 3517.6889 713.5622 -39.6825 -1083.4888 0.0000 25283.0195 4893.9906 38309.6893 298.9522 33415.6987 38349.8719 296.0283 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 1719.9224 3279.9893 3524.7181 712.2048 -39.8327 -1127.3738 0.0000 25311.2991 4934.2984 38315.2257 301.4144 33380.9273 38354.8470 297.1573 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 1804.3177 3331.3970 3534.5262 715.4554 -39.7581 -1119.2486 0.0000 25308.8472 4818.7172 38354.2540 294.3541 33535.5368 38395.3621 298.7686 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 1721.0835 3342.2274 3505.3579 703.0446 -38.6413 -1143.9606 0.0000 25294.6042 4899.7536 38283.4693 299.3042 33383.7157 38321.7367 297.6352 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: 1193.57, 0.0128532/step Wall: 1202.23, 0.0129524/step, 1.47513 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 1770.2347 3326.2054 3544.7715 705.7066 -39.8505 -1090.1428 0.0000 25285.1323 4880.1762 38382.2333 298.1083 33502.0571 38421.5108 297.9766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 1756.6822 3397.5432 3528.1202 668.0063 -37.3730 -1076.0829 0.0000 25284.6027 4897.9584 38419.4572 299.1946 33521.4989 38462.8837 300.2360 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 1794.6341 3369.6911 3524.5737 673.0025 -38.0044 -1131.0166 0.0000 25306.7845 4923.7390 38423.4039 300.7694 33499.6649 38463.5118 301.9381 LDB: ============= START OF LOAD BALANCING ============== 1206.19 LDB: ============== END OF LOAD BALANCING =============== 1206.19 LDB: =============== DONE WITH MIGRATION ================ 1206.19 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 1737.6443 3331.3316 3542.1552 702.0015 -36.9451 -1057.5386 0.0000 25274.1146 4899.6073 38392.3709 299.2953 33492.7636 38425.7414 301.4066 LDB: ============= START OF LOAD BALANCING ============== 1207.5 LDB: ============== END OF LOAD BALANCING =============== 1207.5 LDB: =============== DONE WITH MIGRATION ================ 1207.5 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 1770.3403 3381.1476 3513.5794 690.5415 -38.0391 -1112.0944 0.0000 25312.0011 4892.2000 38409.6765 298.8428 33517.4765 38450.0153 300.7753 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 1740.7045 3383.3170 3513.0999 708.8414 -37.6264 -1101.7566 0.0000 25286.8369 4822.5708 38315.9874 294.5895 33493.4166 38357.7927 299.5588 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 1772.9114 3294.0632 3497.5327 733.5754 -38.0242 -1110.4158 0.0000 25305.2783 4921.8277 38376.7486 300.6526 33454.9209 38416.5310 298.8359 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 1793.4726 3338.2780 3532.1110 728.7833 -38.4371 -1131.2561 0.0000 25324.9905 4861.0421 38408.9843 296.9395 33547.9422 38447.2138 300.1601 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 1788.9807 3377.1210 3506.7072 701.4733 -38.2235 -1114.5760 0.0000 25334.2025 4985.3306 38541.0158 304.5317 33555.6852 38581.9657 303.2299 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 1720.4544 3292.3098 3509.2918 724.3094 -38.5585 -1105.4273 0.0000 25331.0264 5022.3591 38455.7650 306.7936 33433.4059 38497.9284 302.5611 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: 1206.43, 0.012859/step Wall: 1215.19, 0.0129605/step, 1.47245 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 1781.4200 3286.2906 3511.0429 711.5102 -38.2504 -1099.3056 0.0000 25331.1194 4941.4026 38425.2297 301.8484 33483.8271 38466.4450 301.2458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 1748.1997 3325.4199 3496.2497 727.7282 -37.7713 -1073.1395 0.0000 25311.7005 4903.4469 38401.8342 299.5298 33498.3873 38443.9066 300.7785 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 1757.8006 3313.0521 3500.7231 706.3363 -38.2271 -1089.2191 0.0000 25303.8218 4909.0393 38363.3271 299.8714 33454.2877 38400.3433 299.8973 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 1713.2145 3341.6388 3511.6161 675.9422 -39.1086 -1104.7337 0.0000 25311.5110 4841.1970 38251.2774 295.7273 33410.0804 38292.2181 298.0739 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 1688.6222 3334.9000 3494.1159 677.1754 -39.1536 -1040.4102 0.0000 25279.8876 4832.0193 38227.1566 295.1666 33395.1373 38268.4804 295.1306 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 1694.7341 3349.0223 3513.3522 684.6210 -39.0675 -1155.7730 0.0000 25297.9070 4833.4172 38178.2133 295.2520 33344.7961 38216.5872 293.2788 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 1711.5401 3337.3268 3469.7121 692.3876 -38.5568 -1085.3810 0.0000 25278.6557 4882.5625 38248.2471 298.2541 33365.6845 38288.8432 295.3853 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 1709.8950 3300.5276 3510.6621 682.1396 -39.6397 -1100.0839 0.0000 25294.4781 4961.4666 38319.4454 303.0740 33357.9788 38361.0639 297.0424 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 1757.1853 3320.1010 3506.6308 681.5752 -38.4470 -1126.7359 0.0000 25293.9832 4939.8005 38334.0931 301.7505 33394.2926 38375.1779 298.2436 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 1767.2242 3298.4162 3512.7233 678.1431 -39.2592 -1083.8846 0.0000 25294.8462 4804.1842 38232.3933 293.4663 33428.2091 38271.3775 297.1914 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: 1219.28, 0.0128496/step Wall: 1228.14, 0.0129492/step, 1.46758 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 1751.0628 3298.6167 3524.6321 688.6754 -38.3466 -1103.2323 0.0000 25280.5498 4792.2079 38194.1658 292.7347 33401.9579 38234.2427 293.9582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 1734.1877 3306.6809 3515.9361 690.6427 -37.9038 -1128.3528 0.0000 25300.9848 4774.1878 38156.3634 291.6340 33382.1756 38199.1226 294.0141 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 1668.1426 3281.0317 3514.6455 728.2800 -35.9758 -1059.3679 0.0000 25283.5011 4816.7812 38197.0384 294.2358 33380.2572 38238.5341 296.3584 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 1704.7331 3272.5307 3511.2436 681.4881 -37.1586 -1068.7301 0.0000 25277.9927 4836.6801 38178.7795 295.4513 33342.0994 38216.3477 293.8935 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 1727.7959 3291.1178 3529.8665 689.6262 -38.1742 -1075.2967 0.0000 25266.6635 4813.7463 38205.3452 294.0504 33391.5989 38245.5945 295.4511 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 1692.1416 3300.3620 3557.7108 680.7606 -36.7530 -1118.6117 0.0000 25286.0552 4841.3903 38203.0559 295.7391 33361.6655 38246.0607 295.2307 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 1727.5364 3312.0355 3486.7569 684.5468 -37.9384 -1133.9787 0.0000 25307.9176 4933.1509 38280.0271 301.3443 33346.8762 38316.7454 296.9088 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 1736.9889 3365.6975 3517.2892 700.4398 -38.0641 -1143.0170 0.0000 25295.6455 4875.8474 38310.8273 297.8439 33434.9799 38351.8176 297.3189 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 1752.1356 3298.2169 3502.0405 693.5678 -37.1055 -1111.0633 0.0000 25280.0734 4894.7091 38272.5745 298.9961 33377.8653 38310.3561 297.9296 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 1739.4883 3331.4941 3499.1370 722.2771 -36.7353 -1049.9422 0.0000 25247.7992 4889.6744 38343.1926 298.6885 33453.5181 38382.0705 298.3386 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: 1232.15, 0.0128679/step Wall: 1241.1, 0.0129632/step, 1.46557 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 1723.1819 3359.8057 3515.8876 695.9611 -36.7278 -1080.5968 0.0000 25264.4759 4925.8959 38367.8836 300.9011 33441.9877 38407.3810 299.4311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 1766.1380 3273.4328 3496.0409 722.0792 -36.2317 -1073.2800 0.0000 25253.7499 4912.0689 38313.9981 300.0565 33401.9291 38353.9876 299.0980 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 1780.6362 3307.1074 3485.6584 730.7173 -37.5184 -1068.9745 0.0000 25272.5955 4909.2235 38379.4453 299.8827 33470.2218 38421.2761 299.0884 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 1748.7341 3287.9133 3529.7515 716.8041 -38.6100 -1076.4952 0.0000 25286.8949 4989.2683 38444.2609 304.7723 33454.9927 38481.2771 301.6400 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 1782.5632 3367.8122 3520.0327 722.6810 -39.0672 -1049.1371 0.0000 25247.6172 4893.8435 38446.3456 298.9432 33552.5020 38488.3855 302.1955 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 1793.9250 3310.3060 3508.9936 727.8394 -40.2314 -1066.5860 0.0000 25270.0184 4945.2438 38449.5090 302.0830 33504.2652 38486.3374 300.0327 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 1829.7640 3405.1498 3499.3300 708.7763 -39.0431 -1144.7219 0.0000 25288.6736 4863.1477 38411.0765 297.0681 33547.9288 38455.0699 301.6296 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 1814.6163 3345.6629 3513.8386 699.3634 -38.3934 -1067.3447 0.0000 25266.2541 4879.8521 38413.8494 298.0885 33533.9972 38451.3282 301.0875 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 1747.5646 3301.2730 3482.4832 714.7544 -38.2738 -1092.6114 0.0000 25292.9554 4998.5456 38406.6910 305.3390 33408.1454 38450.8673 301.6503 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 1808.7839 3369.6766 3484.4654 742.5456 -38.0454 -1090.8108 0.0000 25269.5414 4867.0782 38413.2348 297.3082 33546.1566 38454.2387 301.2618 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: 1244.98, 0.0128364/step Wall: 1254.03, 0.0129319/step, 1.45843 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 1772.8746 3319.3299 3510.0278 722.9875 -37.9179 -1068.4204 0.0000 25284.5963 4946.1107 38449.5884 302.1360 33503.4777 38493.2520 300.6467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 1760.9149 3345.6405 3502.5713 674.6883 -38.5789 -1028.5205 0.0000 25288.5155 4992.8614 38498.0927 304.9918 33505.2312 38537.9881 303.7995 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 1767.5265 3461.4349 3504.5821 683.3080 -37.4613 -1097.3606 0.0000 25302.1571 4897.7490 38481.9356 299.1818 33584.1866 38520.3229 301.9918 LDB: ============= START OF LOAD BALANCING ============== 1257.99 LDB: ============== END OF LOAD BALANCING =============== 1257.99 LDB: =============== DONE WITH MIGRATION ================ 1257.99 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 1801.7319 3383.5670 3539.4582 703.7336 -37.3099 -1121.1683 0.0000 25284.6254 4908.6242 38463.2622 299.8461 33554.6380 38503.1183 302.8218 LDB: ============= START OF LOAD BALANCING ============== 1259.3 LDB: ============== END OF LOAD BALANCING =============== 1259.3 LDB: =============== DONE WITH MIGRATION ================ 1259.3 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 1791.3366 3345.1962 3506.6427 726.7136 -37.3282 -1097.3492 0.0000 25272.9610 4822.6673 38330.8401 294.5954 33508.1728 38367.1832 301.1072 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 1734.4888 3294.8345 3480.1404 704.3457 -37.4002 -1047.6468 0.0000 25268.9684 4959.0570 38356.7876 302.9268 33397.7306 38399.2287 298.5724 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 1771.7912 3262.2305 3541.3404 719.1364 -37.4777 -1046.1005 0.0000 25279.4965 4928.5223 38418.9391 301.0616 33490.4167 38462.2330 301.7474 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 1705.6060 3334.8193 3563.7438 697.6319 -37.7720 -1059.5545 0.0000 25277.6324 4934.4109 38416.5178 301.4213 33482.1069 38457.8502 299.9453 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 1797.1656 3387.0772 3495.3896 681.9242 -36.9320 -1111.2301 0.0000 25309.5659 4896.7910 38419.7514 299.1232 33522.9604 38460.2082 301.0106 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 1761.7255 3330.2199 3511.1993 700.8846 -37.2940 -1081.4650 0.0000 25281.9771 4949.9255 38417.1728 302.3690 33467.2473 38464.0381 301.1151 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: 1257.84, 0.0128514/step Wall: 1266.98, 0.0129467/step, 1.4565 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 1766.6835 3303.2194 3488.8907 712.3843 -38.0434 -1067.8974 0.0000 25290.9087 4947.9836 38404.1294 302.2504 33456.1458 38443.6993 300.5000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 1835.9993 3279.2374 3508.5146 710.3151 -38.8654 -1093.0253 0.0000 25304.1018 4896.5792 38402.8567 299.1103 33506.2775 38435.9189 300.2926 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 1752.6221 3307.9545 3493.2846 740.6384 -37.9708 -1092.3581 0.0000 25289.3549 4931.0344 38384.5601 301.2150 33453.5256 38426.0403 300.2501 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 1744.6151 3322.1509 3507.4190 710.4112 -37.6804 -1153.5150 0.0000 25312.6383 4983.0937 38389.1328 304.3951 33406.0391 38435.7984 300.6409 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 1772.7689 3327.8170 3482.7073 682.5657 -37.0329 -1106.9511 0.0000 25289.0607 4937.4081 38348.3437 301.6044 33410.9355 38391.5625 299.0920 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 1800.0041 3292.2933 3479.1281 711.1723 -37.2779 -1108.0829 0.0000 25287.1111 4900.4844 38324.8325 299.3489 33424.3481 38359.4163 299.1438 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 1762.3680 3307.5070 3489.1019 710.1540 -37.7746 -1126.3545 0.0000 25280.3957 4906.1743 38291.5717 299.6964 33385.3974 38332.2781 298.2374 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 1780.9340 3315.2380 3541.9306 695.8590 -38.1746 -1106.4848 0.0000 25279.0001 4825.7150 38294.0172 294.7815 33468.3022 38332.4573 298.1760 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 1810.0438 3257.0195 3516.6297 689.4611 -38.4677 -1096.9192 0.0000 25272.7567 4889.0351 38299.5591 298.6495 33410.5240 38341.2738 298.9314 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 1775.3501 3392.1252 3506.3659 668.3772 -38.6775 -1117.0468 0.0000 25300.3990 4809.8689 38296.7621 293.8136 33486.8932 38334.9672 297.2843 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: 1270.69, 0.0128596/step Wall: 1279.93, 0.0129537/step, 1.45369 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 1761.8873 3315.6804 3484.8628 692.6360 -38.0342 -1094.0243 0.0000 25278.0834 4918.7851 38319.8765 300.4668 33401.0914 38359.0719 297.2899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 1823.6467 3280.0587 3513.2451 694.8914 -38.1216 -1101.8735 0.0000 25289.7339 4897.5145 38359.0953 299.1674 33461.5808 38396.2335 298.3621 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 1825.3857 3271.1063 3498.8835 693.5419 -37.7989 -1066.0245 0.0000 25273.3807 4936.4861 38394.9608 301.5480 33458.4747 38433.7338 298.7660 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 1803.9522 3337.7298 3523.9989 678.1849 -38.4836 -1108.3287 0.0000 25266.5810 4954.4446 38418.0790 302.6451 33463.6344 38458.3663 300.3654 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 1861.7724 3306.4737 3509.3964 686.9632 -37.9389 -1067.5802 0.0000 25271.1420 4895.2143 38425.4430 299.0269 33530.2286 38463.2803 301.7897 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 1782.0089 3383.0553 3545.7327 696.4623 -37.4205 -1133.1898 0.0000 25278.6638 4950.8531 38466.1659 302.4257 33515.3128 38505.9787 301.5433 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 1843.6518 3398.5019 3489.3077 695.5380 -38.0981 -1114.0820 0.0000 25254.5638 4954.6782 38484.0613 302.6593 33529.3831 38519.6356 303.3760 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 1832.1620 3399.7588 3532.2579 711.3211 -39.5923 -1035.5143 0.0000 25252.4424 4946.6002 38599.4359 302.1659 33652.8356 38637.7032 305.4495 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 1844.1549 3359.1450 3535.0961 718.5469 -40.4264 -1124.1178 0.0000 25301.5346 4986.0872 38580.0204 304.5780 33593.9332 38618.7771 306.8303 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 1814.1926 3332.5744 3527.4029 734.3246 -40.3699 -1149.7998 0.0000 25306.4964 4981.5760 38506.3972 304.3024 33524.8212 38550.4765 303.6528 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: 1283.54, 0.0128422/step Wall: 1292.87, 0.0129401/step, 1.44857 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 1814.1683 3291.2820 3515.3750 712.4304 -39.2059 -1092.0299 0.0000 25292.7747 4916.3648 38411.1594 300.3189 33494.7946 38446.8638 301.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 1794.8154 3288.7314 3536.9946 706.7378 -38.6257 -1103.0642 0.0000 25279.4494 5032.1255 38497.1641 307.3902 33465.0387 38541.6727 301.1503 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 1786.8768 3326.6516 3506.0865 696.5185 -38.7063 -1114.4463 0.0000 25309.8606 4984.0081 38456.8495 304.4510 33472.8414 38500.5560 304.6195 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 1741.6762 3343.6284 3531.8277 747.7006 -39.3243 -1120.0100 0.0000 25313.6007 4925.9790 38445.0782 300.9062 33519.0992 38489.8845 303.0477 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 1768.4343 3411.2076 3481.8147 700.9844 -38.8492 -1132.3743 0.0000 25313.4904 4958.0894 38462.7973 302.8677 33504.7079 38498.6239 299.5653 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 1806.1142 3271.6045 3522.0882 709.2355 -38.7675 -1095.4243 0.0000 25290.8227 4962.0154 38427.6886 303.1075 33465.6732 38466.1939 301.4413 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 1772.6674 3332.7083 3514.1182 723.4614 -38.3133 -1057.3631 0.0000 25262.2659 4964.4045 38473.9493 303.2535 33509.5449 38515.2573 302.9834 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 1727.5667 3348.9271 3517.5339 726.4461 -38.2314 -1127.6112 0.0000 25267.8345 5016.2921 38438.7578 306.4230 33422.4658 38484.6759 302.7694 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 1725.2685 3408.6676 3519.5187 680.4679 -38.7674 -1078.2489 0.0000 25272.4938 4919.1706 38408.5708 300.4903 33489.4002 38450.3033 301.6818 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 1738.9205 3394.6454 3466.4185 691.0604 -37.6304 -1076.4162 0.0000 25251.8250 4873.6212 38302.4443 297.7079 33428.8231 38346.0351 299.4780 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: 1296.39, 0.0128501/step Wall: 1305.82, 0.012944/step, 1.44541 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 1731.1876 3379.6132 3492.3545 690.8870 -37.3611 -1085.8701 0.0000 25267.1184 4870.9049 38308.8345 297.5420 33437.9296 38348.7008 297.7361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100100 0 0 0 0 0 0 0 0 0 ENERGY: 100100 1733.5842 3421.0732 3475.4023 668.6971 -36.6610 -1107.5112 0.0000 25240.2460 4916.3691 38311.1997 300.3192 33394.8306 38352.3078 297.8504 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 1691.5416 3349.0600 3523.6451 710.2519 -36.9240 -998.5667 0.0000 25239.5928 4840.9219 38319.5226 295.7105 33478.6007 38363.2862 297.3663 LDB: ============= START OF LOAD BALANCING ============== 1309.78 LDB: ============== END OF LOAD BALANCING =============== 1309.78 LDB: =============== DONE WITH MIGRATION ================ 1309.78 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 1807.7730 3431.8756 3494.6257 690.7097 -35.0120 -1119.8083 0.0000 25277.7274 4811.0333 38358.9243 293.8847 33547.8910 38392.2263 297.5566 LDB: ============= START OF LOAD BALANCING ============== 1311.09 LDB: ============== END OF LOAD BALANCING =============== 1311.09 LDB: =============== DONE WITH MIGRATION ================ 1311.09 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 1760.0741 3399.5417 3485.2111 677.3644 -35.8122 -1120.2395 0.0000 25287.8648 4864.9388 38318.9432 297.1775 33454.0044 38360.2206 297.4948 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 1714.0810 3298.3660 3501.0447 747.1980 -36.8889 -1055.7212 0.0000 25280.9315 4857.1050 38306.1161 296.6990 33449.0111 38343.9255 296.7219 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 1743.5627 3246.2211 3521.2701 704.8140 -37.5040 -1073.9611 0.0000 25277.6677 4912.1746 38294.2452 300.0630 33382.0706 38333.2926 297.8421 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 1728.8723 3363.9892 3536.0162 741.0090 -37.5704 -1078.8149 0.0000 25271.3020 4850.8292 38375.6325 296.3156 33524.8033 38418.0586 297.8609 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 1746.1275 3364.4988 3554.7656 715.5949 -37.3879 -1060.0910 0.0000 25277.4733 4878.3134 38439.2945 297.9945 33560.9812 38478.7552 299.3444 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 1725.8866 3351.3371 3520.4371 709.5017 -37.1905 -1028.7179 0.0000 25265.7290 4847.9833 38354.9664 296.1418 33506.9831 38396.5352 299.3804 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: 1309.24, 0.0128524/step Wall: 1318.76, 0.0129489/step, 1.44236 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101000 1733.9180 3297.5350 3531.4393 745.1240 -37.7136 -1117.0333 0.0000 25297.8569 4865.6084 38316.7346 297.2184 33451.1263 38357.4933 299.0074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101100 0 0 0 0 0 0 0 0 0 GPRESSURE: 101100 0 0 0 0 0 0 0 0 0 PRESSAVG: 101100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101100 0 0 0 0 0 0 0 0 0 ENERGY: 101100 1725.1569 3274.8946 3551.6925 706.5881 -36.6917 -1096.7730 0.0000 25283.9679 4889.8089 38298.6443 298.6967 33408.8354 38341.7154 297.0502 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 1742.1140 3321.3640 3520.6640 712.2763 -37.1798 -1061.1113 0.0000 25282.8162 4823.2664 38304.2097 294.6320 33480.9433 38339.5822 297.7145 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 1758.8589 3352.5832 3542.8014 714.6314 -37.4918 -1072.5447 0.0000 25259.8195 4855.3427 38374.0006 296.5914 33518.6579 38412.9791 298.6232 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 1711.0643 3367.2161 3523.6798 706.9097 -36.9051 -1065.5988 0.0000 25252.9466 4867.1644 38326.4769 297.3135 33459.3126 38369.3815 299.4018 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 1741.8041 3263.9440 3578.7002 716.2804 -38.1584 -1137.4364 0.0000 25291.9815 4979.8521 38396.9675 304.1971 33417.1154 38441.0675 299.5478 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 1783.7523 3303.4746 3557.9722 717.7388 -37.5192 -1103.2635 0.0000 25279.1760 4912.7534 38414.0845 300.0983 33501.3312 38451.0322 300.3603 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 1778.7198 3294.0820 3557.7026 704.4094 -37.9416 -1086.4926 0.0000 25283.5661 4853.5676 38347.6133 296.4829 33494.0457 38387.6594 300.4808 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 1839.2150 3266.0890 3547.3360 735.3429 -39.4084 -1113.8847 0.0000 25263.4064 4890.6116 38388.7079 298.7458 33498.0963 38427.7293 298.7385 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 1748.4362 3339.9483 3536.0037 721.0469 -39.4516 -1104.8865 0.0000 25276.3080 4897.2550 38374.6599 299.1516 33477.4049 38414.7181 300.0525 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: 1322.09, 0.0128458/step Wall: 1331.71, 0.0129415/step, 1.43795 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 1753.1301 3304.1490 3506.3391 725.4488 -39.8445 -1151.6192 0.0000 25302.3063 4866.2404 38266.1499 297.2570 33399.9095 38304.3345 297.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 102100 0 0 0 0 0 0 0 0 0 GPRESSURE: 102100 0 0 0 0 0 0 0 0 0 PRESSAVG: 102100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102100 0 0 0 0 0 0 0 0 0 ENERGY: 102100 1743.7721 3387.9606 3502.3583 703.0684 -38.4743 -1127.2667 0.0000 25292.2644 4786.3864 38250.0692 292.3791 33463.6828 38290.2292 296.9853 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 1733.0914 3344.6174 3515.8520 709.5736 -38.8829 -1078.4957 0.0000 25263.1035 4788.8471 38237.7063 292.5294 33448.8593 38278.7118 295.8348 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 1726.6155 3269.9706 3540.1929 714.2604 -38.3811 -1090.0602 0.0000 25277.8051 4866.7555 38267.1587 297.2885 33400.4032 38305.8444 296.4403 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 1699.9019 3352.5590 3510.0800 685.2982 -38.8862 -1064.6856 0.0000 25273.6646 4821.6053 38239.5371 294.5305 33417.9319 38281.7799 296.9385 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 1724.6164 3337.3052 3499.8243 710.0479 -37.3859 -1069.9550 0.0000 25255.5022 4927.1507 38347.1059 300.9778 33419.9552 38389.8644 296.7382 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 1764.9516 3318.5307 3478.4330 715.1954 -36.6603 -1080.2381 0.0000 25250.9607 4953.3640 38364.5370 302.5790 33411.1731 38405.5449 299.7102 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 1741.9588 3326.6543 3490.8506 704.0109 -37.3919 -1059.2234 0.0000 25245.4168 4914.9927 38327.2689 300.2351 33412.2762 38371.6925 299.5541 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 1778.5185 3294.2894 3492.0619 700.0133 -37.2402 -1086.2194 0.0000 25229.8960 4906.7414 38278.0608 299.7311 33371.3194 38321.8215 298.2375 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 1697.8264 3319.4684 3531.1844 709.4160 -38.2364 -1054.1211 0.0000 25230.8721 4872.8103 38269.2202 297.6584 33396.4098 38311.7913 296.4968 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: 1334.94, 0.0128535/step Wall: 1344.66, 0.0129494/step, 1.43523 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103000 1711.0789 3250.4650 3496.0370 704.6234 -37.8159 -1061.7206 0.0000 25257.9792 4834.9136 38155.5607 295.3434 33320.6471 38196.2811 295.0581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103100 0 0 0 0 0 0 0 0 0 GPRESSURE: 103100 0 0 0 0 0 0 0 0 0 PRESSAVG: 103100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103100 0 0 0 0 0 0 0 0 0 ENERGY: 103100 1738.8001 3305.4398 3534.0962 698.2545 -37.4604 -1077.0520 0.0000 25271.9262 4800.7456 38234.7500 293.2563 33434.0044 38271.3857 292.9935 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 1732.3607 3281.9803 3493.1770 756.3744 -37.4279 -1090.6075 0.0000 25267.5120 4914.7334 38318.1025 300.2193 33403.3692 38359.4657 297.7126 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 1715.4089 3370.8761 3512.1582 697.5642 -37.9631 -1080.3445 0.0000 25251.7245 4857.2816 38286.7058 296.7098 33429.4242 38327.2429 298.8491 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 1790.4599 3311.6768 3545.8625 731.0353 -38.3060 -1098.9911 0.0000 25244.2672 4829.3963 38315.4009 295.0064 33486.0046 38354.0213 297.3416 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 1752.2554 3317.6840 3541.0745 712.4361 -38.4894 -1070.4024 0.0000 25240.8285 4992.5581 38447.9446 304.9732 33455.3866 38494.2999 300.9595 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 1764.9515 3408.5173 3524.4760 721.2665 -37.1717 -1086.3694 0.0000 25258.5180 4905.5938 38459.7821 299.6610 33554.1883 38502.8133 303.0203 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 1759.6651 3334.3412 3563.5031 697.8338 -38.2980 -1089.2529 0.0000 25264.5867 4922.8453 38415.2242 300.7148 33492.3789 38451.5613 302.2790 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 1761.8304 3278.7122 3545.9806 688.4317 -37.4647 -1084.8843 0.0000 25251.5210 4945.1937 38349.3206 302.0800 33404.1269 38384.4521 301.3366 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 1697.4414 3352.2540 3547.1619 710.8959 -36.2981 -1061.9492 0.0000 25226.4819 4884.3316 38320.3194 298.3622 33435.9878 38359.1231 299.7935 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: 1347.8, 0.0128574/step Wall: 1357.61, 0.0129527/step, 1.43199 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 1716.1094 3367.5705 3548.3456 717.0255 -37.9134 -1106.5510 0.0000 25255.4488 4829.3422 38289.3777 295.0031 33460.0355 38322.2065 297.9349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104100 0 0 0 0 0 0 0 0 0 GPRESSURE: 104100 0 0 0 0 0 0 0 0 0 PRESSAVG: 104100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104100 0 0 0 0 0 0 0 0 0 ENERGY: 104100 1756.8708 3302.6839 3567.1442 714.4883 -37.9244 -1126.1834 0.0000 25278.8508 4896.7414 38352.6715 299.1202 33455.9301 38387.0535 297.5203 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 1728.1144 3357.6280 3498.7311 746.3282 -36.9008 -1086.2651 0.0000 25265.5691 4898.3321 38371.5369 299.2174 33473.2048 38411.4275 299.1824 LDB: ============= START OF LOAD BALANCING ============== 1361.57 LDB: ============== END OF LOAD BALANCING =============== 1361.57 LDB: =============== DONE WITH MIGRATION ================ 1361.57 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 1706.1237 3401.5585 3529.0655 719.5177 -35.9982 -1084.0998 0.0000 25250.3945 4919.9351 38406.4971 300.5370 33486.5620 38447.8715 300.3603 LDB: ============= START OF LOAD BALANCING ============== 1362.89 LDB: ============== END OF LOAD BALANCING =============== 1362.89 LDB: =============== DONE WITH MIGRATION ================ 1362.89 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 1677.6407 3305.6537 3555.7083 717.2717 -36.4254 -1083.8101 0.0000 25283.0236 4917.6407 38336.7033 300.3969 33419.0626 38381.9604 299.1991 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 1705.9890 3365.6448 3523.9040 717.0177 -36.9252 -1117.7621 0.0000 25270.5991 4926.2788 38354.7462 300.9245 33428.4674 38393.0814 299.4508 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 1746.4254 3321.3124 3578.3251 725.6662 -36.6047 -1130.4241 0.0000 25286.2363 4925.1772 38416.1139 300.8572 33490.9367 38458.1451 300.3888 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 1747.6735 3265.8854 3533.4489 731.4839 -36.7226 -1082.2706 0.0000 25277.9123 4949.4489 38386.8597 302.3399 33437.4108 38426.6561 302.6063 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 1760.2997 3322.1508 3516.7429 707.2338 -37.6305 -1075.7982 0.0000 25277.2883 4930.6964 38400.9833 301.1944 33470.2869 38438.3449 300.3656 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 1748.6298 3322.0263 3538.4042 723.0593 -37.6245 -1115.0986 0.0000 25273.7054 4868.9986 38322.1003 297.4255 33453.1017 38367.4238 299.2127 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: 1360.67, 0.0128784/step Wall: 1370.58, 0.0129731/step, 1.43064 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105000 1753.0066 3328.7003 3527.2686 737.4891 -37.7719 -1096.3292 0.0000 25263.7014 4883.7372 38359.8022 298.3259 33476.0650 38396.0339 298.2673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105100 0 0 0 0 0 0 0 0 0 GPRESSURE: 105100 0 0 0 0 0 0 0 0 0 PRESSAVG: 105100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105100 0 0 0 0 0 0 0 0 0 ENERGY: 105100 1742.9920 3393.5691 3525.2635 702.0010 -37.5865 -1093.9682 0.0000 25255.3470 4955.6417 38443.2596 302.7182 33487.6179 38487.8506 301.3265 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 1746.9822 3364.5836 3516.0508 690.4642 -38.3805 -1022.4361 0.0000 25244.3294 4909.6105 38411.2042 299.9063 33501.5937 38448.4348 302.7463 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 1734.1058 3352.6422 3529.5233 680.7166 -38.6579 -1099.2592 0.0000 25261.9516 4969.7451 38390.7673 303.5797 33421.0223 38428.6248 301.9728 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 1793.8660 3380.7607 3536.0979 682.5394 -37.1987 -1130.5751 0.0000 25286.4447 4897.5128 38409.4476 299.1673 33511.9348 38449.8501 301.4382 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 1780.2352 3277.0702 3516.5549 729.3704 -36.8243 -1103.4465 0.0000 25290.5438 4975.2265 38428.7301 303.9145 33453.5037 38470.3744 301.2872 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 1733.5674 3326.1799 3558.5937 721.1731 -37.3449 -1104.2559 0.0000 25264.8691 4965.1179 38427.9003 303.2970 33462.7823 38466.7668 301.9816 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 1801.3772 3271.1775 3550.7837 707.3024 -38.1054 -1075.9521 0.0000 25253.9218 4938.6396 38409.1446 301.6796 33470.5050 38443.3958 302.5996 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 1728.1786 3419.0671 3547.9071 691.9437 -37.9140 -1106.9247 0.0000 25254.1892 4898.3967 38394.8438 299.2213 33496.4471 38430.9340 300.3238 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 1729.5339 3354.0149 3565.1460 679.4816 -37.7822 -1010.7483 0.0000 25234.9951 4894.8947 38409.5357 299.0074 33514.6410 38448.5454 300.7042 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: 1373.53, 0.0128603/step Wall: 1383.54, 0.0129562/step, 1.42518 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 1757.4563 3343.4102 3480.1221 704.2427 -36.9902 -1130.8857 0.0000 25295.8752 4969.3230 38382.5537 303.5539 33413.2307 38421.9673 299.7845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106100 0 0 0 0 0 0 0 0 0 GPRESSURE: 106100 0 0 0 0 0 0 0 0 0 PRESSAVG: 106100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106100 0 0 0 0 0 0 0 0 0 ENERGY: 106100 1784.0689 3325.5409 3504.1438 718.6900 -37.9775 -1041.9988 0.0000 25253.2224 4906.2686 38411.9584 299.7022 33505.6898 38454.6285 299.7847 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 1768.5529 3452.7633 3496.3365 713.4959 -38.5791 -1126.7377 0.0000 25270.1931 4914.6573 38450.6822 300.2146 33536.0248 38494.0020 301.3037 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 1746.6661 3347.5757 3554.9661 696.2672 -37.8392 -1075.4099 0.0000 25259.1150 4906.8944 38398.2354 299.7404 33491.3410 38429.1363 303.1663 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 1813.8665 3338.3996 3520.5033 699.0296 -37.7522 -1125.4221 0.0000 25261.4913 4889.8523 38359.9684 298.6994 33470.1161 38401.8220 300.2474 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 1745.1766 3320.6529 3511.1929 716.7312 -37.5307 -1121.2093 0.0000 25258.7200 4955.5693 38349.3028 302.7138 33393.7336 38389.7979 299.2658 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 1748.3925 3441.7264 3526.9744 673.6744 -38.8899 -1077.9049 0.0000 25257.6229 4859.6893 38391.2852 296.8569 33531.5958 38435.3066 300.3366 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 1779.9338 3329.6404 3510.4569 709.1353 -37.2746 -1080.3142 0.0000 25262.9935 4954.4739 38429.0450 302.6468 33474.5711 38472.6348 301.6220 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 1793.9095 3323.9043 3540.7456 725.0274 -37.1544 -1128.9525 0.0000 25262.6474 4926.1969 38406.3244 300.9195 33480.1275 38445.3866 301.6959 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 1798.2078 3372.2182 3522.9487 721.6182 -38.1879 -1114.8273 0.0000 25247.5448 4903.3130 38412.8355 299.5217 33509.5225 38451.1425 300.3623 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: 1386.4, 0.0128676/step Wall: 1396.5, 0.0129615/step, 1.42216 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107000 1818.8842 3327.3038 3529.3954 707.8202 -38.8955 -1130.8023 0.0000 25263.3959 4849.6788 38326.7806 296.2454 33477.1018 38363.0621 299.8259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107100 0 0 0 0 0 0 0 0 0 GPRESSURE: 107100 0 0 0 0 0 0 0 0 0 PRESSAVG: 107100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107100 0 0 0 0 0 0 0 0 0 ENERGY: 107100 1724.8914 3297.6292 3554.0927 721.7440 -37.8874 -1093.9265 0.0000 25259.5114 4882.1899 38308.2447 298.2313 33426.0548 38351.4230 299.8216 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 1744.5766 3364.9164 3498.8224 727.8911 -39.5109 -1121.4035 0.0000 25265.7536 4851.2918 38292.3375 296.3439 33441.0457 38332.5144 299.0402 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 1720.3587 3372.1223 3519.3524 703.9677 -39.4628 -1122.1647 0.0000 25281.3293 4845.8857 38281.3885 296.0137 33435.5028 38322.2097 298.5688 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 1713.0616 3306.1899 3510.6351 718.1605 -38.4813 -1083.1563 0.0000 25266.6023 4943.3277 38336.3395 301.9660 33393.0118 38374.7157 298.6877 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 1700.6789 3343.7666 3533.7436 713.6302 -38.3789 -1086.0035 0.0000 25256.1163 4914.9282 38338.4814 300.2312 33423.5532 38380.2541 298.9713 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 1744.8270 3366.1166 3500.3436 695.2584 -39.2777 -1088.0828 0.0000 25281.3199 4919.8625 38380.3674 300.5326 33460.5049 38422.1436 299.1628 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 1743.5300 3366.5470 3485.1423 725.0838 -38.0934 -1078.5710 0.0000 25293.5584 4907.3038 38404.5010 299.7654 33497.1972 38443.4024 300.4510 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 1744.2395 3351.4604 3501.7757 733.1439 -37.6104 -1137.6610 0.0000 25310.9296 4897.8917 38364.1695 299.1905 33466.2777 38404.5769 300.1772 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 1820.5653 3279.8829 3510.3547 730.5572 -36.7615 -1090.2808 0.0000 25287.7109 4842.4885 38344.5172 295.8061 33502.0288 38382.6657 298.0019 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: 1399.24, 0.012842/step Wall: 1409.43, 0.0129349/step, 1.41565 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 1767.3728 3270.8284 3505.5177 729.7874 -37.6866 -1101.0035 0.0000 25295.4110 4904.1091 38334.3363 299.5703 33430.2272 38378.4835 298.8396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 108100 0 0 0 0 0 0 0 0 0 GPRESSURE: 108100 0 0 0 0 0 0 0 0 0 PRESSAVG: 108100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108100 0 0 0 0 0 0 0 0 0 ENERGY: 108100 1733.1685 3312.8623 3511.3257 734.2828 -38.0989 -1143.1136 0.0000 25309.9356 4930.8560 38351.2184 301.2041 33420.3624 38390.3555 299.4821 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 1738.7433 3338.6596 3517.4732 712.7087 -37.6408 -1088.3265 0.0000 25287.2287 4891.3807 38360.2269 298.7928 33468.8462 38398.3181 298.9171 LDB: ============= START OF LOAD BALANCING ============== 1413.39 LDB: ============== END OF LOAD BALANCING =============== 1413.39 LDB: =============== DONE WITH MIGRATION ================ 1413.39 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 1758.7627 3326.0841 3503.6615 710.4765 -37.4647 -1075.8842 0.0000 25265.1039 4934.7183 38385.4581 301.4401 33450.7398 38425.9133 300.0549 LDB: ============= START OF LOAD BALANCING ============== 1414.7 LDB: ============== END OF LOAD BALANCING =============== 1414.7 LDB: =============== DONE WITH MIGRATION ================ 1414.7 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 1737.3235 3377.1513 3489.4688 682.9073 -37.5101 -1091.9399 0.0000 25279.2127 4947.6974 38384.3110 302.2329 33436.6136 38434.0924 300.1330 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 1741.2948 3414.4904 3491.5000 681.3105 -37.5558 -1100.4685 0.0000 25294.4797 4945.7065 38430.7576 302.1113 33485.0511 38474.1448 301.8198 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 1801.0876 3409.3604 3564.0938 704.7166 -37.0336 -1105.2696 0.0000 25296.0446 4844.5493 38477.5490 295.9320 33632.9997 38517.9601 301.4460 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 1728.4511 3380.6230 3553.2894 717.7689 -35.5697 -1086.6354 0.0000 25285.8439 4879.8787 38423.6501 298.0902 33543.7714 38463.0857 301.8978 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 1732.2192 3378.9472 3551.2925 722.3109 -36.6604 -1083.8339 0.0000 25269.7192 4937.9726 38471.9672 301.6388 33533.9946 38506.6825 302.4645 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 1692.6926 3352.4397 3539.7818 734.6588 -37.5476 -1080.6124 0.0000 25258.3945 4928.2966 38388.1039 301.0478 33459.8073 38430.3046 301.5584 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: 1412.1, 0.0128533/step Wall: 1422.38, 0.012949/step, 1.41359 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109000 1750.2518 3336.0035 3523.9916 725.5482 -37.0628 -1093.0423 0.0000 25268.0025 4868.5526 38342.2450 297.3983 33473.6924 38384.6997 298.9059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109100 0 0 0 0 0 0 0 0 0 GPRESSURE: 109100 0 0 0 0 0 0 0 0 0 PRESSAVG: 109100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109100 0 0 0 0 0 0 0 0 0 ENERGY: 109100 1764.1919 3374.0631 3538.1810 670.4572 -37.1164 -1106.3150 0.0000 25299.8773 4948.6362 38451.9754 302.2902 33503.3392 38491.4506 300.3709 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 1818.8979 3304.5168 3557.9983 705.2353 -37.3398 -1074.3263 0.0000 25293.4799 4909.7611 38478.2234 299.9155 33568.4622 38521.2731 301.9258 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 1809.4364 3307.9711 3537.5922 711.1378 -38.2968 -1081.7301 0.0000 25290.8953 4987.4784 38524.4844 304.6629 33537.0060 38565.6870 303.0334 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 1808.3055 3360.2209 3539.8163 679.1163 -36.8553 -1085.5601 0.0000 25296.4904 4874.6009 38436.1349 297.7678 33561.5340 38471.8860 301.7664 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 1785.2004 3317.0197 3527.6605 706.3622 -36.2333 -1042.5970 0.0000 25257.5625 4938.1235 38453.0987 301.6481 33514.9752 38488.7227 302.9741 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 1749.3273 3396.6290 3520.3236 712.0896 -37.5162 -1112.9928 0.0000 25273.9354 4995.2741 38497.0701 305.1391 33501.7960 38539.7024 303.3447 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 1753.6897 3329.9965 3522.6972 681.9644 -38.5282 -1085.8373 0.0000 25276.4230 5010.8016 38451.2070 306.0877 33440.4054 38496.9580 302.5963 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 1775.5256 3392.2903 3533.2052 696.1028 -39.4841 -1155.1436 0.0000 25284.5491 4929.1209 38416.1662 301.0981 33487.0453 38458.1638 301.1421 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 1765.4781 3308.9882 3540.9240 685.7338 -39.4966 -1064.9972 0.0000 25279.7508 4853.2944 38329.6754 296.4662 33476.3810 38367.7817 299.4179 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: 1424.94, 0.0128372/step Wall: 1435.32, 0.0129325/step, 1.40821 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 1751.7455 3344.5400 3499.2722 714.0761 -38.1168 -1101.7377 0.0000 25282.9193 4844.7352 38297.4338 295.9434 33452.6986 38334.3922 298.1942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110100 0 0 0 0 0 0 0 0 0 GPRESSURE: 110100 0 0 0 0 0 0 0 0 0 PRESSAVG: 110100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110100 0 0 0 0 0 0 0 0 0 ENERGY: 110100 1753.5259 3279.0885 3516.6389 739.7765 -36.7860 -1129.1401 0.0000 25286.1953 4965.0359 38374.3349 303.2920 33409.2990 38418.6622 300.3306 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 1759.5048 3352.2134 3498.1115 714.7391 -37.4829 -1123.4041 0.0000 25266.4667 4878.2338 38308.3821 297.9897 33430.1483 38351.1711 299.6175 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 1789.6617 3305.7648 3518.6804 707.2930 -36.5327 -1089.5152 0.0000 25260.7352 4934.3597 38390.4468 301.4182 33456.0871 38431.7388 299.1801 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 1768.0702 3346.0819 3522.8588 705.7548 -35.8809 -1113.3630 0.0000 25265.2940 4948.3882 38407.2040 302.2751 33458.8158 38447.4664 302.2516 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 1779.5840 3318.9990 3512.6244 715.7558 -36.4323 -1091.0752 0.0000 25248.6808 4890.4417 38338.5783 298.7354 33448.1366 38380.1370 299.9424 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 1825.9571 3361.1610 3531.7066 679.8514 -36.6543 -1118.8797 0.0000 25295.1800 4741.4868 38279.8090 289.6364 33538.3222 38315.2008 297.6401 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 1739.9012 3294.2486 3503.3485 698.3111 -36.3241 -1083.9346 0.0000 25264.2936 4910.3735 38290.2178 299.9529 33379.8444 38333.6169 298.4204 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 1794.2688 3399.3613 3499.6139 677.0441 -35.8803 -1106.0865 0.0000 25277.6745 4877.1597 38383.1556 297.9241 33505.9959 38419.7202 299.7132 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 1754.1583 3423.2212 3526.2691 718.7524 -36.3472 -1119.4917 0.0000 25289.3233 4850.9913 38406.8768 296.3256 33555.8854 38440.3431 300.7525 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: 1437.79, 0.0128596/step Wall: 1448.27, 0.0129526/step, 1.4068 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111000 1728.8105 3372.9664 3525.3735 705.4920 -37.0682 -1097.4400 0.0000 25265.0786 4895.1122 38358.3249 299.0207 33463.2128 38398.4898 299.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111100 0 0 0 0 0 0 0 0 0 GPRESSURE: 111100 0 0 0 0 0 0 0 0 0 PRESSAVG: 111100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111100 0 0 0 0 0 0 0 0 0 ENERGY: 111100 1792.2398 3370.5064 3515.4879 694.8608 -37.0948 -1088.6190 0.0000 25255.4793 4857.4977 38360.3581 296.7230 33502.8603 38394.5419 298.6891 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 1739.6335 3384.8140 3496.4245 667.9086 -36.0471 -1116.5535 0.0000 25304.5242 4888.1242 38328.8283 298.5938 33440.7042 38370.5859 299.1877 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 1711.7650 3256.8469 3558.9039 713.8395 -34.6530 -1124.5207 0.0000 25316.9952 4956.9261 38356.1030 302.7966 33399.1768 38400.1823 297.5520 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 1761.6082 3311.6097 3530.3062 670.2353 -35.7384 -1094.6828 0.0000 25303.8898 4930.3549 38377.5828 301.1735 33447.2280 38414.0501 299.6446 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 1690.1030 3362.7681 3485.5560 705.4896 -35.7424 -1114.9763 0.0000 25279.2946 4952.2059 38324.6985 302.5083 33372.4926 38367.1406 299.9732 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 1749.8829 3357.8312 3490.3624 702.2485 -35.6195 -1091.8886 0.0000 25264.1922 4884.6798 38321.6891 298.3834 33437.0092 38360.3057 298.3851 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 1739.5180 3414.1289 3520.5088 680.5872 -37.1186 -1120.7717 0.0000 25275.0880 4823.3633 38295.3039 294.6379 33471.9406 38331.4075 297.9654 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 1722.7352 3330.1470 3524.3133 683.2905 -37.5595 -1120.6607 0.0000 25290.2334 4930.3950 38322.8942 301.1760 33392.4992 38363.5987 296.4896 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 1700.0842 3305.9570 3473.9070 716.2546 -37.4651 -1057.1053 0.0000 25288.3286 4865.4138 38255.3748 297.2066 33389.9610 38298.8991 296.5425 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: 1450.63, 0.0128403/step Wall: 1461.21, 0.0129375/step, 1.40157 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 1762.0717 3321.8841 3493.5786 694.9954 -38.3440 -1104.3780 0.0000 25294.3947 4824.7934 38248.9959 294.7252 33424.2025 38289.3348 297.1979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112100 0 0 0 0 0 0 0 0 0 GPRESSURE: 112100 0 0 0 0 0 0 0 0 0 PRESSAVG: 112100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112100 0 0 0 0 0 0 0 0 0 ENERGY: 112100 1722.5510 3280.4801 3510.3663 716.0516 -38.5013 -1072.3830 0.0000 25256.5270 4909.2439 38284.3355 299.8839 33375.0916 38329.7349 298.4170 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 1747.2013 3288.8785 3487.0216 707.2331 -38.2278 -1098.3493 0.0000 25285.5830 4875.2856 38254.6261 297.8096 33379.3405 38294.0736 296.7893 LDB: ============= START OF LOAD BALANCING ============== 1465.17 LDB: ============== END OF LOAD BALANCING =============== 1465.17 LDB: =============== DONE WITH MIGRATION ================ 1465.17 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 1713.5884 3357.2981 3492.5075 693.4638 -37.4145 -1057.0750 0.0000 25270.6976 4923.2505 38356.3164 300.7395 33433.0659 38394.1611 297.2743 LDB: ============= START OF LOAD BALANCING ============== 1466.48 LDB: ============== END OF LOAD BALANCING =============== 1466.48 LDB: =============== DONE WITH MIGRATION ================ 1466.48 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 1730.8383 3297.5969 3546.0477 685.9997 -37.3252 -1121.9050 0.0000 25285.7552 4943.3122 38330.3198 301.9650 33387.0076 38372.6744 299.1976 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 1717.6033 3339.4908 3503.1558 701.5131 -36.6303 -1098.3901 0.0000 25284.0511 4864.2243 38275.0179 297.1339 33410.7936 38317.8294 298.7001 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 1724.9506 3345.2913 3516.4654 691.9405 -35.8830 -1095.4948 0.0000 25283.9001 4869.8903 38301.0604 297.4800 33431.1701 38336.6076 297.1205 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 1684.3356 3371.0968 3511.2512 706.1436 -35.9855 -1124.2392 0.0000 25283.7127 4915.7684 38312.0837 300.2825 33396.3152 38351.5922 299.0126 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 1746.6934 3360.6605 3477.0900 705.6737 -36.4096 -1088.2098 0.0000 25262.2608 4807.5464 38235.3055 293.6717 33427.7591 38270.7848 298.0067 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 1764.9206 3301.7786 3504.5063 701.3837 -35.8816 -1047.1855 0.0000 25254.2041 4915.2519 38358.9783 300.2509 33443.7263 38395.4475 297.5992 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: 1463.51, 0.0128759/step Wall: 1474.18, 0.0129777/step, 1.40232 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113000 1804.7595 3376.7368 3480.7990 706.7090 -36.4307 -1109.1190 0.0000 25289.9735 4853.9561 38367.3843 296.5067 33513.4282 38401.4063 298.5108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113100 0 0 0 0 0 0 0 0 0 GPRESSURE: 113100 0 0 0 0 0 0 0 0 0 PRESSAVG: 113100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113100 0 0 0 0 0 0 0 0 0 ENERGY: 113100 1749.6434 3313.9849 3534.7547 727.9328 -37.2679 -1133.5471 0.0000 25295.6854 4862.8522 38314.0383 297.0501 33451.1861 38351.1042 298.4884 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 1729.1618 3333.8773 3480.3168 712.4172 -37.0122 -1115.0864 0.0000 25297.3503 4885.4158 38286.4405 298.4284 33401.0247 38328.6847 297.5670 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 1699.4376 3320.7248 3496.0902 720.9147 -36.3776 -1055.8270 0.0000 25267.1776 4909.5542 38321.6944 299.9029 33412.1402 38366.3330 296.4145 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 1716.6743 3347.6458 3475.5870 694.5292 -36.6881 -1084.4814 0.0000 25294.2328 4909.4991 38316.9988 299.8995 33407.4996 38350.5069 299.5908 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 1742.8354 3349.7653 3500.3631 715.9983 -37.2201 -1119.7681 0.0000 25287.5521 4822.4511 38261.9771 294.5822 33439.5260 38296.3905 297.7530 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 1688.0660 3363.7125 3496.7035 689.9054 -36.9208 -1093.2408 0.0000 25275.9477 4938.1193 38322.2928 301.6478 33384.1735 38362.2165 297.6788 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 1721.4597 3351.6226 3477.6127 742.0877 -36.5109 -1057.0381 0.0000 25264.1587 4824.6139 38288.0063 294.7143 33463.3924 38325.4256 296.9020 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 1767.9142 3360.1467 3502.1237 702.1210 -37.9861 -1126.3142 0.0000 25304.5081 4837.8665 38310.3800 295.5238 33472.5135 38347.5147 298.0816 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 1664.9486 3352.7998 3497.9146 720.0329 -38.2834 -1057.8546 0.0000 25252.3367 4853.4446 38245.3392 296.4754 33391.8946 38287.8103 297.3167 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: 1476.35, 0.0128388/step Wall: 1487.12, 0.0129373/step, 1.39435 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 1725.9127 3364.0384 3519.3529 715.6919 -37.9883 -1089.6300 0.0000 25266.0003 4813.0879 38276.4658 294.0102 33463.3778 38311.6710 296.8037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 114100 0 0 0 0 0 0 0 0 0 GPRESSURE: 114100 0 0 0 0 0 0 0 0 0 PRESSAVG: 114100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114100 0 0 0 0 0 0 0 0 0 ENERGY: 114100 1750.0817 3285.7463 3508.0490 689.7336 -38.1343 -1045.4000 0.0000 25255.0375 4832.2148 38237.3286 295.1786 33405.1138 38268.4016 295.8254 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 1748.2971 3367.1188 3496.3403 680.4239 -37.5711 -1071.8896 0.0000 25259.5261 4841.7659 38284.0114 295.7620 33442.2455 38322.4486 296.9662 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 1730.1756 3364.3803 3519.4021 716.8400 -37.5117 -1121.0259 0.0000 25236.5506 4799.1274 38207.9383 293.1574 33408.8109 38248.1819 295.9612 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 1707.8270 3338.9242 3511.3420 692.9239 -36.4458 -1108.1723 0.0000 25266.8780 4875.7133 38248.9902 297.8357 33373.2769 38283.9641 295.5056 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 1686.9852 3302.6274 3559.3138 706.7531 -36.7177 -1113.7381 0.0000 25268.8828 4889.9621 38264.0687 298.7061 33374.1065 38309.1344 295.2008 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 1739.9364 3275.9681 3481.0510 714.8982 -35.4395 -1057.0122 0.0000 25252.5649 4854.7697 38226.7365 296.5564 33371.9669 38269.8767 296.4288 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 1714.7702 3316.0562 3501.1617 696.9552 -35.6980 -1085.6089 0.0000 25255.1789 4847.8595 38210.6749 296.1342 33362.8154 38246.6112 296.1225 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 1699.5662 3309.7657 3508.6770 713.4963 -36.4464 -1079.0392 0.0000 25256.4520 4815.8476 38188.3192 294.1788 33372.4715 38225.8678 295.2496 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 1685.1045 3283.1610 3525.8160 742.5322 -36.4434 -1085.5194 0.0000 25240.9669 4812.8176 38168.4354 293.9937 33355.6178 38203.9239 294.8270 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: 1489.21, 0.0128616/step Wall: 1500.08, 0.0129586/step, 1.39305 hours remaining, 92.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115000 1703.0919 3287.6058 3519.6150 702.7186 -35.8274 -1077.9767 0.0000 25231.2912 4780.2040 38110.7223 292.0015 33330.5183 38148.9749 293.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115100 0 0 0 0 0 0 0 0 0 GPRESSURE: 115100 0 0 0 0 0 0 0 0 0 PRESSAVG: 115100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115100 0 0 0 0 0 0 0 0 0 ENERGY: 115100 1726.3991 3238.6350 3496.3865 738.8536 -36.9310 -1098.4368 0.0000 25260.0534 4773.4959 38098.4557 291.5917 33324.9598 38139.9649 290.7711 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 1700.4152 3364.5558 3493.5008 685.7021 -37.8062 -1113.1384 0.0000 25255.1622 4790.9656 38139.3570 292.6588 33348.3914 38181.4469 292.7922 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 1770.0681 3329.0297 3461.5881 717.9536 -39.0045 -1088.3590 0.0000 25273.7861 4768.8144 38193.8765 291.3057 33425.0620 38233.6667 293.4104 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 1738.3341 3357.3956 3506.7842 698.9245 -38.9960 -1096.2563 0.0000 25268.1885 4790.0710 38224.4457 292.6042 33434.3746 38259.4202 295.2157 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 1757.5563 3288.7243 3502.9451 716.9248 -38.1313 -1078.6624 0.0000 25246.2734 4849.9392 38245.5693 296.2613 33395.6301 38283.6599 295.7927 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 1755.4354 3344.9368 3504.3401 721.9625 -37.2997 -1065.4304 0.0000 25248.0568 4839.8211 38311.8226 295.6432 33472.0015 38350.1984 298.2454 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 1764.1715 3308.1068 3498.7546 698.7055 -37.4580 -1099.8999 0.0000 25253.4100 4885.8588 38271.6493 298.4555 33385.7905 38311.9991 297.4644 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 1700.3901 3328.6069 3516.7815 697.9357 -37.0888 -1071.9731 0.0000 25251.8219 4943.2761 38329.7502 301.9628 33386.4741 38369.7105 297.8892 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 1726.4792 3352.1524 3533.7522 678.0671 -36.7691 -1104.6145 0.0000 25255.1989 4957.4067 38361.6727 302.8260 33404.2661 38402.5788 300.1105 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: 1502.06, 0.0128461/step Wall: 1513.02, 0.0129395/step, 1.3874 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 1744.0967 3325.3327 3539.0632 712.2793 -37.2305 -1115.2221 0.0000 25279.7519 4887.3042 38335.3753 298.5437 33448.0711 38373.6826 299.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116100 0 0 0 0 0 0 0 0 0 GPRESSURE: 116100 0 0 0 0 0 0 0 0 0 PRESSAVG: 116100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116100 0 0 0 0 0 0 0 0 0 ENERGY: 116100 1748.8397 3342.6847 3511.1299 697.5435 -36.9270 -1098.5875 0.0000 25253.7167 4943.3828 38361.7830 301.9693 33418.4002 38403.3198 298.8608 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 1785.3509 3343.4036 3529.8481 705.9938 -37.9928 -1110.1223 0.0000 25264.4132 4875.6785 38356.5730 297.8336 33480.8945 38399.2239 300.2616 LDB: ============= START OF LOAD BALANCING ============== 1516.99 LDB: ============== END OF LOAD BALANCING =============== 1516.99 LDB: =============== DONE WITH MIGRATION ================ 1516.99 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 1755.2135 3304.5556 3524.1843 756.2554 -37.9833 -1077.1254 0.0000 25254.1446 4937.9056 38417.1504 301.6348 33479.2447 38455.8813 300.7881 LDB: ============= START OF LOAD BALANCING ============== 1518.3 LDB: ============== END OF LOAD BALANCING =============== 1518.3 LDB: =============== DONE WITH MIGRATION ================ 1518.3 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 1750.2620 3344.0154 3515.6720 719.6855 -36.3322 -1053.6567 0.0000 25267.0531 4905.1173 38411.8164 299.6319 33506.6991 38451.4976 300.4834 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 1744.1724 3410.2205 3491.0957 695.8766 -37.6633 -1111.9507 0.0000 25293.5559 4966.3984 38451.7055 303.3753 33485.3071 38492.2588 302.0446 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 1807.2170 3288.3526 3534.1363 736.1627 -36.7027 -1136.8519 0.0000 25291.1156 4950.3586 38433.7882 302.3955 33483.4296 38472.4442 302.3753 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 1805.1876 3310.4649 3512.1204 731.6859 -37.2686 -1110.4331 0.0000 25281.9011 4914.9306 38408.5889 300.2313 33493.6583 38449.3411 301.6527 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 1794.1129 3325.0604 3540.7962 707.6222 -38.4110 -1072.3611 0.0000 25262.7624 4847.1380 38366.7200 296.0902 33519.5820 38408.6722 300.6815 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 1757.5944 3356.3225 3498.8503 742.2729 -37.6401 -1109.9000 0.0000 25271.8871 4883.1190 38362.5061 298.2881 33479.3870 38403.6400 298.9176 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: 1514.93, 0.0128745/step Wall: 1525.99, 0.0129703/step, 1.38711 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117000 1786.4906 3256.2661 3504.4048 712.1784 -37.6551 -1082.5923 0.0000 25275.7330 4995.1087 38409.9343 305.1290 33414.8255 38449.8342 300.3041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117100 0 0 0 0 0 0 0 0 0 GPRESSURE: 117100 0 0 0 0 0 0 0 0 0 PRESSAVG: 117100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117100 0 0 0 0 0 0 0 0 0 ENERGY: 117100 1770.8612 3223.8638 3521.6709 698.1909 -38.0527 -1069.5123 0.0000 25284.8264 4922.3939 38314.2422 300.6872 33391.8483 38357.6792 298.2398 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 1737.3984 3352.5432 3545.9509 725.0564 -36.5124 -1104.2353 0.0000 25277.5301 4915.0939 38412.8251 300.2413 33497.7312 38452.1402 299.2281 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 1761.7075 3317.7662 3526.1467 715.9805 -36.5537 -1100.1979 0.0000 25293.0125 4954.4762 38432.3379 302.6470 33477.8618 38472.7079 300.8438 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 1747.2710 3369.9354 3517.0902 711.9951 -36.9624 -1059.6210 0.0000 25264.5423 4924.8394 38439.0901 300.8366 33514.2507 38482.6247 301.1556 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 1770.0324 3298.9748 3515.6639 725.3249 -37.7300 -1081.6828 0.0000 25284.2618 4971.5971 38446.4423 303.6928 33474.8451 38485.1413 301.7035 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 1776.9539 3310.9095 3490.6211 706.5845 -37.8311 -1087.9287 0.0000 25273.0697 4961.3762 38393.7550 303.0685 33432.3789 38432.4681 301.7934 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 1801.5646 3311.0636 3518.7181 737.8351 -37.0302 -1089.4787 0.0000 25260.5413 4810.1778 38313.3917 293.8324 33503.2138 38350.6328 299.6669 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 1765.6156 3320.7896 3499.3052 673.9193 -37.6130 -1068.4482 0.0000 25288.8525 4944.6203 38387.0412 302.0449 33442.4209 38429.2448 298.1788 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 1810.9259 3302.8082 3489.4145 697.2294 -37.4114 -1063.9612 0.0000 25261.4287 4899.7007 38360.1348 299.3010 33460.4341 38395.1909 299.0949 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: 1527.78, 0.0128517/step Wall: 1538.94, 0.0129477/step, 1.38109 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 1806.8625 3320.7150 3522.3916 700.3195 -36.7564 -1070.1088 0.0000 25250.4078 4882.5344 38376.3654 298.2524 33493.8311 38417.6739 300.7253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118100 0 0 0 0 0 0 0 0 0 GPRESSURE: 118100 0 0 0 0 0 0 0 0 0 PRESSAVG: 118100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118100 0 0 0 0 0 0 0 0 0 ENERGY: 118100 1782.5927 3420.4482 3528.5507 691.0162 -36.8082 -1070.4567 0.0000 25250.4586 4872.4779 38438.2793 297.6381 33565.8014 38476.2715 301.0514 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 1856.9219 3367.0433 3523.9386 690.4208 -36.0470 -1110.0945 0.0000 25275.4254 4972.1627 38539.7712 303.7274 33567.6084 38581.2612 304.2105 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 1782.9495 3387.8787 3503.3384 685.2461 -35.8881 -1025.5121 0.0000 25257.9615 4977.3968 38533.3709 304.0471 33555.9741 38578.3087 304.2044 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 1793.8847 3408.1491 3529.6161 718.6992 -36.0172 -1092.6641 0.0000 25232.0113 4924.7235 38478.4026 300.8295 33553.6791 38520.2168 304.3627 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 1828.4527 3359.5785 3489.9950 708.8339 -35.7412 -1066.9736 0.0000 25248.7244 5025.7343 38558.6039 306.9998 33532.8696 38600.8810 303.7906 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 1769.6643 3376.2340 3546.1309 717.7975 -36.2944 -1099.8366 0.0000 25270.7679 4890.7810 38435.2448 298.7561 33544.4638 38474.3345 303.5329 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 1810.9294 3358.3245 3514.9520 693.9009 -36.2998 -1077.9664 0.0000 25239.1759 4842.7430 38345.7595 295.8217 33503.0165 38384.3008 300.8348 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 1750.0165 3401.6018 3555.6034 671.2160 -34.9735 -1078.5634 0.0000 25258.6386 4844.5529 38368.0922 295.9323 33523.5393 38406.6332 298.1984 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 1787.3314 3320.4230 3508.1100 700.9389 -34.5908 -1045.8203 0.0000 25250.5473 4914.3748 38401.3144 300.1974 33486.9395 38442.9620 298.5309 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: 1540.63, 0.01285/step Wall: 1551.88, 0.012946/step, 1.37732 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119000 1719.5872 3314.0238 3502.7787 741.8011 -34.4647 -1050.3454 0.0000 25259.5349 4929.7087 38382.6243 301.1340 33452.9156 38426.2000 301.3782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119100 0 0 0 0 0 0 0 0 0 GPRESSURE: 119100 0 0 0 0 0 0 0 0 0 PRESSAVG: 119100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119100 0 0 0 0 0 0 0 0 0 ENERGY: 119100 1813.4420 3370.5016 3477.5508 670.6973 -36.6217 -1115.2579 0.0000 25250.4592 4991.9712 38422.7424 304.9374 33430.7713 38467.4964 301.8213 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 1777.1332 3302.9774 3527.9099 776.7456 -36.1259 -1093.0394 0.0000 25241.7235 4888.0721 38385.3964 298.5907 33497.3243 38424.7943 300.9657 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 1782.8885 3416.2960 3535.0964 704.7491 -36.4166 -1079.3359 0.0000 25270.7196 4879.0733 38473.0705 298.0410 33593.9972 38512.0742 301.7623 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 1730.1189 3406.2469 3494.4767 687.4232 -37.2557 -1091.4319 0.0000 25275.4302 5024.3119 38489.3202 306.9129 33465.0083 38532.5905 302.2492 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 1760.8041 3368.2512 3508.2887 680.9526 -36.6886 -1057.1662 0.0000 25287.1726 4931.5058 38443.1202 301.2438 33511.6143 38487.4283 303.0693 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 1813.1635 3345.1265 3527.3722 698.9420 -37.5726 -1069.3216 0.0000 25281.1501 4856.4246 38415.2846 296.6574 33558.8600 38454.3577 301.2295 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 1768.7559 3358.4350 3474.8061 698.0456 -38.8373 -1045.4483 0.0000 25282.8328 4949.8524 38448.4422 302.3645 33498.5898 38488.6294 301.6144 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 1837.1533 3338.4488 3514.0234 685.8050 -38.2894 -1110.0996 0.0000 25295.6020 4940.0364 38462.6799 301.7649 33522.6435 38503.6114 302.6109 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 1797.6005 3327.6595 3537.0342 681.7343 -38.5590 -1058.8629 0.0000 25286.8259 4972.7678 38506.2003 303.7643 33533.4324 38548.5110 302.0828 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: 1553.47, 0.0128371/step Wall: 1564.82, 0.0129343/step, 1.37247 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 1760.4675 3371.1262 3534.5059 699.1817 -37.3529 -1076.3523 0.0000 25274.9603 5001.0723 38527.6087 305.4933 33526.5364 38572.4790 304.1226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 120100 0 0 0 0 0 0 0 0 0 GPRESSURE: 120100 0 0 0 0 0 0 0 0 0 PRESSAVG: 120100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120100 0 0 0 0 0 0 0 0 0 ENERGY: 120100 1762.5688 3320.1971 3500.4494 729.2500 -36.0803 -1057.8386 0.0000 25286.3560 5005.9240 38510.8263 305.7897 33504.9023 38556.9228 304.1155 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 1806.0602 3323.4803 3526.0048 721.4760 -35.8488 -1097.4448 0.0000 25288.0598 4970.1562 38501.9438 303.6048 33531.7876 38541.7473 304.4995 LDB: ============= START OF LOAD BALANCING ============== 1568.78 LDB: ============== END OF LOAD BALANCING =============== 1568.78 LDB: =============== DONE WITH MIGRATION ================ 1568.78 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 1790.4941 3292.9419 3522.3781 730.4337 -37.1220 -1004.8772 0.0000 25251.0294 4972.7963 38518.0745 303.7661 33545.2781 38556.2067 304.5087 LDB: ============= START OF LOAD BALANCING ============== 1570.1 LDB: ============== END OF LOAD BALANCING =============== 1570.1 LDB: =============== DONE WITH MIGRATION ================ 1570.1 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 1776.8351 3395.2252 3554.0573 696.8147 -37.4150 -1079.4008 0.0000 25251.8534 4890.5024 38448.4724 298.7391 33557.9700 38484.7010 303.7085 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 1793.6760 3343.5773 3509.2758 667.6569 -37.8663 -1085.9985 0.0000 25258.8576 4938.7788 38387.9576 301.6881 33449.1788 38421.5675 300.6416 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 1741.5676 3364.5468 3485.7813 691.9226 -37.9261 -1072.0418 0.0000 25265.8477 4942.1088 38381.8068 301.8915 33439.6980 38419.5795 300.2718 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 1755.5049 3344.8494 3523.9472 690.6979 -37.3399 -1117.0432 0.0000 25274.1821 4961.7707 38396.5691 303.0926 33434.7984 38433.9006 301.0750 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 1771.8568 3319.1359 3503.1157 734.1510 -37.4338 -1087.8909 0.0000 25267.0907 4928.2104 38398.2356 301.0425 33470.0252 38439.7553 301.1950 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 1771.9831 3274.7451 3513.5295 723.0483 -37.5120 -1096.2408 0.0000 25284.5414 4922.1615 38356.2560 300.6730 33434.0945 38392.8583 299.0821 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: 1566.34, 0.012874/step Wall: 1577.79, 0.0129686/step, 1.37252 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121000 1743.8550 3324.2679 3505.2851 711.0531 -37.2250 -1073.6839 0.0000 25262.3074 4930.8020 38366.6616 301.2008 33435.8596 38406.8826 299.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121100 0 0 0 0 0 0 0 0 0 GPRESSURE: 121100 0 0 0 0 0 0 0 0 0 PRESSAVG: 121100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121100 0 0 0 0 0 0 0 0 0 ENERGY: 121100 1744.8164 3286.4717 3557.1343 709.6927 -37.7339 -1087.9131 0.0000 25258.4912 4998.0577 38429.0171 305.3092 33430.9594 38470.3558 301.5810 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 1718.0863 3373.1745 3551.8075 714.8857 -37.8507 -1096.4376 0.0000 25260.3475 4933.2253 38417.2384 301.3489 33484.0131 38460.6841 302.2546 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 1762.2806 3328.6732 3538.4306 704.5924 -37.1722 -1108.5964 0.0000 25275.7379 4934.6404 38398.5865 301.4353 33463.9461 38439.0147 300.0872 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 1779.9318 3351.0282 3532.0140 723.9062 -36.8830 -1122.2447 0.0000 25280.9050 4876.0563 38384.7136 297.8567 33508.6574 38425.8820 300.5172 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 1798.4709 3297.2107 3508.2345 716.0351 -35.6718 -1096.3719 0.0000 25279.8036 4959.6379 38427.3490 302.9623 33467.7111 38468.9977 300.4951 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 1792.5275 3327.0342 3558.3960 698.2477 -36.1730 -1091.3550 0.0000 25269.9108 4870.4505 38389.0386 297.5142 33518.5881 38431.3658 301.5650 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 1783.6623 3385.3075 3529.3165 718.6981 -36.8834 -1091.3360 0.0000 25279.7234 4842.4256 38410.9139 295.8023 33568.4883 38450.1575 300.7268 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 1797.1041 3381.1171 3477.6770 686.4484 -37.5461 -1127.3595 0.0000 25284.4056 4923.4028 38385.2494 300.7488 33461.8466 38422.2084 300.9918 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 1715.6314 3382.6870 3507.3149 719.2255 -35.8765 -1071.9474 0.0000 25272.0899 4886.3461 38375.4708 298.4852 33489.1247 38415.7303 300.9165 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: 1579.18, 0.012839/step Wall: 1590.72, 0.0129352/step, 1.36538 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 1733.1822 3337.6925 3483.9055 731.6845 -35.8566 -1091.3354 0.0000 25285.1567 4913.5516 38357.9808 300.1471 33444.4293 38396.7529 299.6986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122100 0 0 0 0 0 0 0 0 0 GPRESSURE: 122100 0 0 0 0 0 0 0 0 0 PRESSAVG: 122100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122100 0 0 0 0 0 0 0 0 0 ENERGY: 122100 1735.1581 3313.0561 3530.6585 721.7219 -34.4744 -1100.9506 0.0000 25282.3996 4951.3432 38398.9124 302.4556 33447.5692 38440.3227 300.6263 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 1741.2500 3358.9494 3553.8430 690.2374 -35.6597 -1100.6208 0.0000 25266.3909 4959.0537 38433.4438 302.9266 33474.3901 38475.3455 301.0791 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 1748.4412 3364.6655 3540.2816 709.3195 -35.4972 -1074.2009 0.0000 25244.5072 4895.9270 38393.4439 299.0705 33497.5170 38432.0088 300.9201 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 1752.6264 3349.3670 3524.5948 727.6585 -34.8910 -1097.6206 0.0000 25252.3295 4911.5165 38385.5810 300.0228 33474.0645 38427.4380 300.8902 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 1789.9225 3337.0824 3499.8934 709.3493 -34.3462 -1081.5054 0.0000 25263.1742 4851.0725 38334.6427 296.3305 33483.5701 38379.4883 300.2166 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 1776.5370 3415.1727 3519.4724 693.1470 -34.3895 -1100.8040 0.0000 25259.4337 4849.0937 38377.6629 296.2096 33528.5692 38413.0377 299.4072 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 1748.1092 3365.4826 3484.7322 707.5416 -35.1557 -1054.0960 0.0000 25245.4571 4937.0824 38399.1534 301.5845 33462.0710 38443.4903 300.3210 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 1685.9631 3431.0685 3472.3913 707.5470 -34.5569 -1082.9396 0.0000 25262.8652 4933.3938 38375.7323 301.3592 33442.3385 38419.6478 300.9461 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 1763.5323 3375.0391 3546.7522 679.3536 -33.9202 -1095.7616 0.0000 25252.9705 4900.7983 38388.7644 299.3680 33487.9660 38424.9384 300.6859 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: 1592.04, 0.0128525/step Wall: 1603.67, 0.0129481/step, 1.36315 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123000 1735.5465 3434.6243 3527.6191 699.0801 -34.9360 -1086.2278 0.0000 25245.9961 4885.1516 38406.8540 298.4123 33521.7024 38443.6400 301.2407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 123100 0 0 0 0 0 0 0 0 0 GPRESSURE: 123100 0 0 0 0 0 0 0 0 0 PRESSAVG: 123100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123100 0 0 0 0 0 0 0 0 0 ENERGY: 123100 1741.1678 3344.3803 3531.3191 698.2242 -34.7963 -1077.0005 0.0000 25259.0270 4946.5487 38408.8703 302.1627 33462.3216 38452.2282 301.9363 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 1691.1352 3334.0379 3526.5200 737.6454 -34.6839 -1089.7903 0.0000 25259.4090 4918.3926 38342.6659 300.4428 33424.2734 38381.6857 299.7779 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 1731.1781 3285.1988 3531.4325 725.2674 -34.1149 -1110.0956 0.0000 25250.4719 4948.8505 38328.1888 302.3033 33379.3382 38365.0425 298.9980 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 1796.7341 3362.2627 3538.2478 693.5873 -34.8185 -1123.6175 0.0000 25256.7373 4873.4063 38362.5394 297.6948 33489.1331 38397.6062 299.9976 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 1746.1160 3418.0363 3562.3062 676.0910 -35.0999 -1073.7067 0.0000 25232.6337 4928.8616 38455.2382 301.0823 33526.3766 38495.3363 299.9271 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 1759.6649 3352.2778 3573.9241 711.9646 -35.1925 -1102.7505 0.0000 25263.4281 4956.7286 38480.0451 302.7846 33523.3166 38524.7294 301.9193 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 1780.2093 3332.6086 3509.1267 694.1645 -34.1116 -1059.1360 0.0000 25267.7628 5018.0332 38508.6574 306.5294 33490.6242 38549.1175 304.4630 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 1783.9819 3362.5916 3494.7688 712.8319 -36.1822 -1108.5718 0.0000 25273.0193 5018.9762 38501.4156 306.5870 33482.4395 38546.7281 303.8431 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 1778.4097 3425.7664 3526.5944 685.1436 -36.2179 -1091.1549 0.0000 25271.0484 4948.5356 38508.1253 302.2841 33559.5897 38550.2619 304.4146 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: 1604.88, 0.0128407/step Wall: 1616.61, 0.0129367/step, 1.35835 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 1820.2648 3305.0123 3542.0627 714.5524 -34.7737 -1084.7547 0.0000 25248.0814 4958.4311 38468.8765 302.8886 33510.4454 38512.4496 305.0235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124100 0 0 0 0 0 0 0 0 0 GPRESSURE: 124100 0 0 0 0 0 0 0 0 0 PRESSAVG: 124100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124100 0 0 0 0 0 0 0 0 0 ENERGY: 124100 1769.1172 3380.3894 3564.3313 717.6325 -33.8023 -1030.6314 0.0000 25250.9851 4859.2158 38477.2378 296.8279 33618.0219 38520.8523 302.5528 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 1791.9319 3304.9154 3539.8269 737.2008 -34.1965 -1132.1920 0.0000 25284.2051 4991.0879 38482.7795 304.8834 33491.6917 38521.4372 304.3542 LDB: ============= START OF LOAD BALANCING ============== 1620.57 LDB: ============== END OF LOAD BALANCING =============== 1620.57 LDB: =============== DONE WITH MIGRATION ================ 1620.57 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 1712.2242 3358.0188 3513.7761 741.8962 -34.7128 -1112.7991 0.0000 25264.0872 4937.3594 38379.8500 301.6014 33442.4905 38421.1049 302.6047 LDB: ============= START OF LOAD BALANCING ============== 1621.89 LDB: ============== END OF LOAD BALANCING =============== 1621.89 LDB: =============== DONE WITH MIGRATION ================ 1621.89 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 1770.9934 3322.6013 3504.5747 741.3652 -34.6523 -1093.5893 0.0000 25259.7861 4931.8543 38402.9331 301.2651 33471.0789 38444.3387 299.8727 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 1743.6719 3369.3644 3536.9767 689.5992 -35.3662 -1028.5708 0.0000 25270.4654 4898.9659 38445.1066 299.2561 33546.1406 38485.3583 301.1992 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 1746.7551 3359.5274 3501.0346 719.8558 -35.5177 -1086.8439 0.0000 25259.0260 4965.0804 38428.9176 303.2947 33463.8372 38468.4116 302.8254 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 1746.4480 3326.6495 3501.9985 714.0449 -35.5260 -1081.3576 0.0000 25285.9157 4904.9266 38363.0996 299.6202 33458.1730 38405.4099 300.7088 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 1715.9574 3295.2938 3548.9119 717.8038 -35.4759 -1097.6454 0.0000 25292.2189 4920.6704 38357.7348 300.5819 33437.0644 38397.8381 299.9043 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 1722.3623 3351.5980 3520.2001 691.6358 -35.0713 -1084.5732 0.0000 25272.2275 4864.3448 38302.7240 297.1413 33438.3792 38342.4476 299.7015 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: 1617.75, 0.0128718/step Wall: 1629.58, 0.0129699/step, 1.35823 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125000 1719.1738 3337.7454 3500.6218 733.5934 -35.2975 -1074.1185 0.0000 25268.5380 4934.8689 38385.1252 301.4493 33450.2563 38422.6828 298.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125100 0 0 0 0 0 0 0 0 0 GPRESSURE: 125100 0 0 0 0 0 0 0 0 0 PRESSAVG: 125100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125100 0 0 0 0 0 0 0 0 0 ENERGY: 125100 1737.7884 3392.0588 3488.1856 693.3073 -34.8919 -1100.3485 0.0000 25257.4520 4948.6818 38382.2336 302.2930 33433.5518 38422.7856 300.7511 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 1750.7123 3321.1275 3540.1939 706.8881 -35.4711 -1092.5145 0.0000 25250.7667 4871.9230 38313.6258 297.6042 33441.7028 38350.7480 300.6621 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 1746.4099 3320.9767 3536.5591 716.9144 -35.8978 -1119.8938 0.0000 25256.5834 4854.2231 38275.8750 296.5230 33421.6519 38317.5800 296.1578 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 1749.1973 3299.7620 3538.4380 702.6051 -34.5825 -1083.0791 0.0000 25264.0867 4883.3829 38319.8104 298.3042 33436.4275 38353.0985 298.2132 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 1740.3389 3352.0856 3521.6884 717.7101 -34.8264 -1082.4861 0.0000 25247.5722 4854.2085 38316.2913 296.5221 33462.0827 38358.2887 299.7442 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 1735.2142 3338.9630 3506.6123 686.9760 -34.5785 -1074.2621 0.0000 25263.2652 4894.1245 38316.3146 298.9604 33422.1902 38353.3875 298.1070 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 1750.9515 3268.3693 3500.7864 712.1311 -35.0611 -1117.4776 0.0000 25262.5543 4932.1917 38274.4456 301.2857 33342.2540 38316.3879 297.4966 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 1736.3800 3302.0277 3504.7357 709.4823 -34.8032 -1055.2044 0.0000 25270.3955 4835.8537 38268.8674 295.4009 33433.0137 38310.0891 296.3116 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 1721.2661 3338.7441 3492.2216 691.6580 -35.1382 -1095.2759 0.0000 25249.3136 4894.3480 38257.1373 298.9740 33362.7893 38296.5369 295.3942 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: 1630.59, 0.0128447/step Wall: 1642.52, 0.0129396/step, 1.35147 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 1759.9998 3281.5011 3511.3996 707.8750 -35.5544 -1088.8309 0.0000 25233.6468 4860.4385 38230.4755 296.9026 33370.0371 38271.0347 296.8121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126100 0 0 0 0 0 0 0 0 0 GPRESSURE: 126100 0 0 0 0 0 0 0 0 0 PRESSAVG: 126100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126100 0 0 0 0 0 0 0 0 0 ENERGY: 126100 1780.8074 3263.9026 3536.7615 728.7463 -35.7405 -1071.7731 0.0000 25259.9993 4911.4293 38374.1329 300.0174 33462.7036 38411.6354 297.2875 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 1741.6766 3369.0910 3549.4755 707.4325 -35.6574 -1115.7208 0.0000 25263.5978 4988.1276 38468.0228 304.7026 33479.8952 38503.3281 302.1255 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 1824.0470 3286.5916 3529.4473 691.5147 -36.3899 -1011.5869 0.0000 25237.2354 4903.8280 38424.6871 299.5531 33520.8591 38463.4506 302.3666 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 1805.1128 3404.7919 3547.7719 745.9778 -35.4211 -1082.9941 0.0000 25233.2205 4824.8490 38443.3087 294.7286 33618.4597 38487.1951 300.2837 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 1761.8437 3341.4425 3543.6419 721.2340 -36.1021 -1106.9077 0.0000 25238.3642 4918.0285 38381.5450 300.4206 33463.5165 38420.7675 300.9169 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 1719.3858 3330.7432 3552.3493 720.1537 -35.1118 -1084.9391 0.0000 25250.2062 4839.4844 38292.2717 295.6226 33452.7872 38327.7172 299.0222 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 1696.6233 3277.6298 3531.0229 703.7212 -34.2305 -1065.4551 0.0000 25258.4903 4914.3558 38282.1578 300.1962 33367.8020 38316.9537 296.8619 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 1730.9380 3363.2956 3484.1107 694.2051 -35.8202 -1081.4499 0.0000 25262.8940 4928.9971 38347.1705 301.0906 33418.1733 38386.1348 298.5715 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 1729.2453 3307.8844 3547.2748 701.8197 -36.4281 -1070.1430 0.0000 25261.7153 4860.8757 38302.2441 296.9293 33441.3684 38341.0497 298.2793 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: 1643.45, 0.0128571/step Wall: 1655.47, 0.0129523/step, 1.3492 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127000 1766.5757 3278.4873 3529.3401 690.4068 -35.8856 -1093.8035 0.0000 25257.9530 5035.1032 38428.1771 307.5721 33393.0739 38473.3166 298.9200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127100 0 0 0 0 0 0 0 0 0 GPRESSURE: 127100 0 0 0 0 0 0 0 0 0 PRESSAVG: 127100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127100 0 0 0 0 0 0 0 0 0 ENERGY: 127100 1733.8814 3291.8787 3568.1531 716.5182 -37.1220 -1083.9151 0.0000 25248.7543 4889.2922 38327.4409 298.6652 33438.1487 38365.2699 298.8409 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 1769.1941 3367.4042 3510.7796 731.3854 -36.4269 -1123.0075 0.0000 25256.0727 4869.5330 38344.9345 297.4582 33475.4015 38382.2364 299.2148 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 1726.8529 3340.4385 3529.2708 706.2541 -36.9010 -1145.3629 0.0000 25264.3028 4955.0946 38339.9497 302.6848 33384.8552 38379.4799 299.7727 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 1774.9087 3287.7210 3564.4607 710.1523 -35.6553 -1076.3930 0.0000 25260.1970 4828.7812 38314.1725 294.9688 33485.3914 38353.2235 297.0902 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 1765.6574 3198.2144 3516.9217 709.8200 -35.2401 -1069.0130 0.0000 25269.2421 4873.6214 38229.2239 297.7079 33355.6025 38268.3356 296.5407 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 1693.7608 3351.8246 3508.2693 696.4949 -35.5513 -1100.7789 0.0000 25256.2676 4800.1875 38170.4745 293.2222 33370.2870 38210.4653 295.7747 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 1741.6843 3306.6081 3529.2362 698.2298 -36.7657 -1088.3147 0.0000 25275.3759 4787.3381 38213.3919 292.4373 33426.0538 38252.9948 294.4522 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 1780.5911 3257.7319 3561.5390 689.5483 -36.4659 -1124.9496 0.0000 25278.0019 4833.9032 38239.8999 295.2817 33405.9967 38274.8644 295.8813 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 1767.5645 3339.0484 3502.6138 729.8765 -36.9025 -1091.9001 0.0000 25262.3223 4780.6766 38253.2995 292.0303 33472.6229 38290.9056 295.7493 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: 1656.29, 0.0128417/step Wall: 1668.4, 0.0129354/step, 1.34385 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 1781.5834 3281.8651 3521.6446 709.3056 -35.8068 -1069.9721 0.0000 25250.9282 4920.1395 38359.6876 300.5495 33439.5481 38402.6918 298.8283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128100 0 0 0 0 0 0 0 0 0 GPRESSURE: 128100 0 0 0 0 0 0 0 0 0 PRESSAVG: 128100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128100 0 0 0 0 0 0 0 0 0 ENERGY: 128100 1757.5644 3370.6877 3532.7055 684.9400 -36.0025 -1047.7087 0.0000 25234.4595 4871.6995 38368.3455 297.5905 33496.6459 38405.3917 300.9285 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 1723.2399 3416.3249 3502.7155 694.2613 -36.4378 -1137.3172 0.0000 25278.8132 4853.3570 38294.9569 296.4701 33441.5999 38335.2778 298.4114 LDB: ============= START OF LOAD BALANCING ============== 1672.36 LDB: ============== END OF LOAD BALANCING =============== 1672.36 LDB: =============== DONE WITH MIGRATION ================ 1672.36 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 1791.6112 3255.5269 3517.7882 730.2214 -36.8089 -1061.9959 0.0000 25246.3064 4826.3210 38268.9703 294.8186 33442.6493 38309.7841 297.5684 LDB: ============= START OF LOAD BALANCING ============== 1673.68 LDB: ============== END OF LOAD BALANCING =============== 1673.68 LDB: =============== DONE WITH MIGRATION ================ 1673.68 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 1776.4421 3323.7648 3508.6013 676.0582 -37.6694 -1094.3787 0.0000 25275.4643 4905.2857 38333.5683 299.6422 33428.2826 38370.4498 298.0712 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 1760.1711 3346.6784 3516.8988 739.9605 -39.2786 -1115.5730 0.0000 25257.3194 4945.2929 38411.4696 302.0860 33466.1767 38452.7272 301.8167 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 1741.0633 3387.6259 3520.6240 700.4362 -38.3698 -1116.3751 0.0000 25243.5932 4995.5198 38434.1173 305.1542 33438.5975 38469.4569 302.3077 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 1823.2785 3369.5338 3509.9117 717.3912 -37.1892 -1097.6409 0.0000 25261.4644 4856.6000 38403.3496 296.6682 33546.7495 38442.3823 301.5034 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 1741.9897 3460.9337 3507.3791 695.6333 -37.4063 -1111.2862 0.0000 25265.6389 4905.7771 38428.6593 299.6722 33522.8822 38469.4543 301.2945 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 1707.7465 3465.5463 3501.6437 709.7306 -37.7948 -1066.8910 0.0000 25234.6755 5008.3966 38523.0534 305.9407 33514.6567 38558.0635 303.5104 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: 1669.16, 0.0128702/step Wall: 1681.37, 0.0129657/step, 1.34339 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129000 1726.3368 3394.1000 3507.4988 695.2722 -37.9060 -1081.8135 0.0000 25235.5601 5002.4565 38441.5049 305.5779 33439.0484 38489.4619 305.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 129100 0 0 0 0 0 0 0 0 0 GPRESSURE: 129100 0 0 0 0 0 0 0 0 0 PRESSAVG: 129100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129100 0 0 0 0 0 0 0 0 0 ENERGY: 129100 1762.8345 3310.2334 3543.2028 673.0341 -37.7246 -1068.5419 0.0000 25228.2529 4996.9251 38408.2163 305.2400 33411.2912 38452.0416 304.8019 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 1743.6813 3415.5790 3534.9827 691.6586 -37.3260 -1062.4955 0.0000 25224.8737 4930.6101 38441.5640 301.1891 33510.9539 38484.2508 302.4927 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 1741.7204 3407.2714 3541.4000 675.4695 -37.4606 -1067.0045 0.0000 25218.4236 4915.0126 38394.8325 300.2363 33479.8199 38437.5538 302.2677 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 1804.9819 3395.4542 3479.6715 737.2866 -36.4429 -1152.7034 0.0000 25246.9896 4915.7140 38390.9515 300.2792 33475.2375 38427.2093 300.3581 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 1753.3560 3376.0619 3523.7976 694.5387 -37.2263 -1089.0651 0.0000 25235.8741 4896.8631 38354.2001 299.1277 33457.3370 38394.6916 300.6108 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 1743.0645 3339.2886 3523.0135 732.6485 -37.0367 -1058.3079 0.0000 25241.9543 4907.6191 38392.2438 299.7847 33484.6247 38433.8946 301.7284 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 1760.7485 3328.5418 3535.9075 733.0293 -36.6864 -1120.3402 0.0000 25247.3775 4906.9446 38355.5227 299.7435 33448.5781 38396.7804 300.4554 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 1733.0876 3393.3653 3534.2834 701.2207 -36.8398 -1129.0596 0.0000 25258.4885 4868.9290 38323.4751 297.4213 33454.5461 38365.6036 299.2637 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 1788.8600 3284.8868 3542.5992 702.6286 -37.0256 -1070.9558 0.0000 25268.0613 4873.0023 38352.0568 297.6701 33479.0546 38386.4861 298.7442 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: 1682.01, 0.0128506/step Wall: 1694.31, 0.0129458/step, 1.33773 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 1748.2304 3252.0559 3558.1394 742.9991 -37.2636 -1069.2508 0.0000 25274.6392 4864.0065 38333.5562 297.1206 33469.5497 38372.7170 299.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130100 0 0 0 0 0 0 0 0 0 GPRESSURE: 130100 0 0 0 0 0 0 0 0 0 PRESSAVG: 130100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130100 0 0 0 0 0 0 0 0 0 ENERGY: 130100 1798.3895 3333.9601 3526.3683 676.9060 -37.0303 -1114.4851 0.0000 25278.5521 4915.4976 38378.1583 300.2660 33462.6607 38427.1685 300.3350 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 1811.6614 3265.1189 3510.2845 707.1963 -38.0553 -1050.0713 0.0000 25262.0009 4880.3770 38348.5124 298.1206 33468.1354 38385.6101 299.6361 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 1791.0426 3290.9017 3521.3697 729.8400 -39.0447 -1085.2309 0.0000 25253.6016 4847.6811 38310.1612 296.1233 33462.4801 38349.3051 299.6227 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 1778.5947 3257.3018 3556.3915 674.4143 -37.6769 -1104.6866 0.0000 25260.8639 4873.0941 38258.2968 297.6757 33385.2027 38300.8125 297.6998 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 1772.3231 3274.9219 3515.5994 697.1009 -37.8289 -1074.8806 0.0000 25251.9249 4823.0892 38222.2499 294.6211 33399.1607 38262.7376 295.7041 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 1784.5478 3250.4873 3538.5200 719.8243 -38.1580 -1078.0862 0.0000 25275.9892 4882.6035 38335.7280 298.2566 33453.1245 38373.1245 298.2831 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 1780.6440 3304.8615 3523.1265 714.6792 -38.3703 -1059.2583 0.0000 25262.5627 4869.8960 38358.1414 297.4804 33488.2454 38392.9023 298.3247 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 1742.8065 3269.6003 3546.2005 722.9097 -36.8272 -1033.6599 0.0000 25237.3883 4909.2022 38357.6204 299.8814 33448.4182 38397.6661 299.3128 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 1708.0346 3389.1272 3526.7219 675.1088 -37.3982 -1116.8338 0.0000 25278.5626 4919.8190 38343.1421 300.5299 33423.3231 38382.1555 299.8886 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: 1694.86, 0.0128427/step Wall: 1707.25, 0.0129377/step, 1.3333 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131000 1747.7956 3350.9988 3543.5785 691.8975 -37.2249 -1099.0580 0.0000 25284.7389 4918.7565 38401.4829 300.4650 33482.7264 38438.3710 298.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131100 0 0 0 0 0 0 0 0 0 GPRESSURE: 131100 0 0 0 0 0 0 0 0 0 PRESSAVG: 131100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131100 0 0 0 0 0 0 0 0 0 ENERGY: 131100 1763.0426 3313.7750 3541.3239 688.8772 -37.6417 -1084.8086 0.0000 25262.9212 4946.2917 38393.7815 302.1470 33447.4897 38435.4356 300.4545 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 1768.3783 3345.9035 3565.6307 708.8464 -35.8178 -1098.6475 0.0000 25250.9799 4904.1708 38409.4443 299.5740 33505.2735 38450.4035 301.8154 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 1775.5833 3281.4357 3544.8660 707.1964 -35.7349 -1039.7677 0.0000 25232.7091 4901.9280 38368.2159 299.4370 33466.2879 38409.4737 299.3339 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 1763.8262 3295.6253 3529.8665 701.1605 -36.2307 -1085.8150 0.0000 25261.4018 4872.1379 38301.9725 297.6173 33429.8347 38339.1377 298.1785 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 1678.6404 3271.3248 3540.6437 745.7344 -36.1647 -1084.3133 0.0000 25253.4633 4893.9929 38263.3215 298.9523 33369.3286 38301.8039 296.0725 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 1723.6560 3330.7495 3525.5927 703.9023 -35.7470 -1084.8968 0.0000 25242.1581 4952.2845 38357.6994 302.5131 33405.4148 38398.5114 298.1152 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 1769.4555 3337.5690 3507.4613 723.5605 -35.3603 -1045.8554 0.0000 25238.1503 4790.7568 38285.7378 292.6461 33494.9810 38325.8729 298.5666 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 1729.2851 3399.7227 3514.7281 701.4261 -36.0512 -1102.0388 0.0000 25261.2322 4882.7006 38351.0050 298.2625 33468.3044 38385.2366 299.3188 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 1780.0924 3341.9463 3530.0930 681.0585 -34.9556 -1072.7559 0.0000 25234.8219 4966.2077 38426.5084 303.3636 33460.3006 38463.4752 301.7922 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: 1707.7, 0.0128478/step Wall: 1720.2, 0.0129497/step, 1.33095 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 1807.6266 3342.0561 3550.9726 727.1916 -35.8763 -1068.0035 0.0000 25255.7089 4876.7707 38456.4467 297.9003 33579.6760 38492.0273 303.7585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 132100 0 0 0 0 0 0 0 0 0 GPRESSURE: 132100 0 0 0 0 0 0 0 0 0 PRESSAVG: 132100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132100 0 0 0 0 0 0 0 0 0 ENERGY: 132100 1778.6680 3293.0335 3518.1318 740.8637 -36.4846 -1097.6747 0.0000 25253.9835 4946.0761 38396.5974 302.1339 33450.5214 38435.6242 302.0578 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 1788.1777 3318.0185 3526.1041 726.2505 -35.8554 -1098.0799 0.0000 25260.0064 4849.3209 38333.9427 296.2235 33484.6218 38373.9170 299.3104 LDB: ============= START OF LOAD BALANCING ============== 1724.16 LDB: ============== END OF LOAD BALANCING =============== 1724.16 LDB: =============== DONE WITH MIGRATION ================ 1724.16 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 1804.9251 3263.9124 3525.6482 724.2471 -34.9359 -1105.3850 0.0000 25268.4680 4855.5493 38302.4292 296.6040 33446.8799 38343.5334 298.1795 LDB: ============= START OF LOAD BALANCING ============== 1725.48 LDB: ============== END OF LOAD BALANCING =============== 1725.48 LDB: =============== DONE WITH MIGRATION ================ 1725.48 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 1743.5591 3302.1406 3516.6784 721.6186 -35.7136 -1088.9966 0.0000 25259.7623 4899.0023 38318.0511 299.2583 33419.0487 38360.3397 296.9849 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 1805.7553 3334.2220 3543.3969 701.9751 -35.6239 -1083.7260 0.0000 25253.9663 4771.7353 38291.7010 291.4841 33519.9657 38331.2645 298.2044 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 1734.6760 3354.8471 3555.9125 680.5107 -35.3013 -1062.3290 0.0000 25240.9913 4891.6812 38360.9884 298.8111 33469.3072 38399.2776 298.3499 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 1738.6978 3317.9942 3518.0219 714.0720 -36.5585 -1046.4334 0.0000 25217.9031 4884.2833 38307.9804 298.3592 33423.6971 38348.0984 299.4388 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 1751.5034 3357.5098 3516.2036 706.8584 -37.2528 -1088.0246 0.0000 25225.5255 4869.2835 38301.6066 297.4429 33432.3232 38338.0574 298.4640 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 1751.2341 3339.0857 3524.2685 707.6710 -37.1883 -1148.6845 0.0000 25259.5718 4918.6298 38314.5881 300.4573 33395.9583 38354.9383 299.1459 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: 1720.57, 0.0128632/step Wall: 1733.16, 0.01296/step, 1.3284 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133000 1722.6387 3285.4585 3522.2456 714.5172 -37.9086 -1059.2550 0.0000 25203.4378 4946.4750 38297.6090 302.1582 33351.1340 38339.2714 298.7771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133100 0 0 0 0 0 0 0 0 0 GPRESSURE: 133100 0 0 0 0 0 0 0 0 0 PRESSAVG: 133100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133100 0 0 0 0 0 0 0 0 0 ENERGY: 133100 1787.2163 3399.0122 3501.8220 703.9873 -37.8453 -1094.7007 0.0000 25224.9985 4826.4693 38310.9594 294.8276 33484.4901 38349.2342 298.1927 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 1756.7442 3231.2039 3481.7196 743.1085 -36.9449 -1089.5850 0.0000 25244.3274 4941.3224 38271.8960 301.8435 33330.5736 38314.5457 299.9182 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 1775.9918 3326.1933 3530.6771 710.3571 -37.0038 -1098.3855 0.0000 25271.8944 4782.1748 38261.8992 292.1219 33479.7244 38303.3194 297.6171 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 1789.1332 3279.9673 3528.9815 705.1100 -38.2531 -1096.5391 0.0000 25242.2828 4888.8088 38299.4913 298.6356 33410.6826 38339.0620 296.4704 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 1766.0189 3264.4130 3522.6627 719.3151 -38.4367 -1048.9640 0.0000 25218.8666 4914.4332 38318.3088 300.2009 33403.8755 38359.9275 299.3173 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 1757.1516 3243.2817 3503.6453 707.5680 -37.1743 -1035.0293 0.0000 25211.3911 4858.4763 38209.3103 296.7828 33350.8340 38249.6468 296.6011 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 1741.8077 3351.1773 3528.1650 698.7927 -36.2130 -1072.7851 0.0000 25232.0637 4795.0951 38238.1033 292.9111 33443.0081 38274.6410 294.7934 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 1764.4338 3289.1895 3506.9065 710.6575 -36.5701 -1146.9451 0.0000 25247.6226 4853.9765 38189.2711 296.5079 33335.2946 38231.7204 296.2317 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 1718.0536 3257.6241 3509.0657 726.0010 -37.3327 -1104.8381 0.0000 25246.8789 4887.7870 38203.2395 298.5732 33315.4525 38244.0317 294.7174 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: 1733.41, 0.0128465/step Wall: 1746.1, 0.0129415/step, 1.32291 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 1751.3183 3220.0817 3516.1584 697.9328 -37.1471 -1045.9792 0.0000 25259.4721 4856.6511 38218.4881 296.6713 33361.8370 38260.3120 295.0515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134100 0 0 0 0 0 0 0 0 0 GPRESSURE: 134100 0 0 0 0 0 0 0 0 0 PRESSAVG: 134100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134100 0 0 0 0 0 0 0 0 0 ENERGY: 134100 1757.6823 3286.9915 3514.5878 706.5711 -35.9573 -1112.7478 0.0000 25269.4157 4832.6929 38219.2362 295.2078 33386.5433 38258.6413 295.3346 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 1727.9007 3330.3359 3526.3378 688.2426 -35.8581 -1114.9881 0.0000 25262.5474 4837.5610 38222.0791 295.5051 33384.5182 38262.6597 296.3214 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 1786.0608 3269.5346 3518.9523 719.6016 -36.2963 -1112.3038 0.0000 25253.2874 4867.8397 38266.6763 297.3547 33398.8366 38302.4081 296.3917 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 1770.3103 3266.6105 3497.9605 723.4048 -37.4692 -1075.2243 0.0000 25254.2127 4863.7772 38263.5825 297.1066 33399.8053 38305.9306 297.6365 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 1742.8746 3296.6896 3494.4485 676.4725 -37.7401 -1079.0491 0.0000 25258.0708 4876.5416 38228.3083 297.8863 33351.7668 38268.3120 297.2297 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 1787.5798 3325.4340 3541.4123 715.7154 -37.3898 -1104.9049 0.0000 25254.8749 4759.2325 38241.9543 290.7204 33482.7217 38281.3066 296.1827 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 1816.3211 3309.2284 3495.0530 684.5051 -37.1376 -1132.2652 0.0000 25282.2709 4858.5819 38276.5577 296.7892 33417.9758 38316.7520 296.7207 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 1760.1726 3337.3651 3493.0562 696.8946 -36.0947 -1070.9582 0.0000 25276.1631 4873.2532 38329.8520 297.6854 33456.5988 38364.1416 298.5940 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 1741.8171 3359.6221 3521.7611 687.3499 -36.8722 -1130.8842 0.0000 25252.0989 4859.9858 38254.8786 296.8750 33394.8928 38296.4821 297.4576 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: 1746.26, 0.0128472/step Wall: 1759.05, 0.0129432/step, 1.31949 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135000 1754.4499 3253.8344 3496.2691 706.8705 -36.0994 -1081.0945 0.0000 25259.7815 4804.1372 38158.1487 293.4634 33354.0116 38205.5199 295.6887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135100 0 0 0 0 0 0 0 0 0 GPRESSURE: 135100 0 0 0 0 0 0 0 0 0 PRESSAVG: 135100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135100 0 0 0 0 0 0 0 0 0 ENERGY: 135100 1794.4909 3302.1747 3485.3296 716.5293 -37.2662 -1112.6854 0.0000 25251.2271 4783.9607 38183.7607 292.2309 33399.8001 38222.8556 295.6103 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 1734.1284 3252.5333 3533.5551 695.6546 -36.9305 -1076.5199 0.0000 25239.6997 4891.5205 38233.6411 298.8013 33342.1206 38277.5155 294.4303 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 1728.6097 3244.1410 3542.8245 738.1226 -36.8927 -1062.5809 0.0000 25213.7660 4854.8868 38222.8770 296.5635 33367.9902 38268.2556 297.0584 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 1751.7466 3306.6155 3484.4034 706.5932 -37.1392 -1099.1967 0.0000 25242.6073 4866.2368 38221.8670 297.2568 33355.6302 38265.9961 296.4554 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 1729.7669 3321.7160 3518.0833 707.4134 -37.5725 -1050.6206 0.0000 25250.3369 4812.7330 38251.8564 293.9885 33439.1235 38289.5477 296.7684 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 1766.9136 3241.8487 3530.6803 731.5205 -37.1458 -1057.1518 0.0000 25235.4153 4883.4075 38295.4883 298.3057 33412.0808 38336.6117 297.6381 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 1808.7929 3296.9318 3485.8229 692.9742 -36.3050 -1101.8460 0.0000 25242.1011 4865.5748 38254.0468 297.2164 33388.4720 38297.0683 296.6450 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 1787.0491 3293.6527 3545.4709 750.5897 -38.0583 -1134.5920 0.0000 25261.4695 4846.4085 38311.9901 296.0456 33465.5815 38351.5295 298.5276 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 1780.4852 3285.8875 3538.6864 738.3497 -38.1850 -1123.6021 0.0000 25252.1090 4892.1680 38325.8987 298.8409 33433.7307 38368.6816 298.6704 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: 1759.11, 0.0128489/step Wall: 1771.99, 0.0129457/step, 1.31615 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 1717.2496 3370.2676 3517.7921 706.3976 -38.3449 -1093.6761 0.0000 25247.8944 4861.7976 38289.3778 296.9857 33427.5802 38331.9024 298.4647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136100 0 0 0 0 0 0 0 0 0 GPRESSURE: 136100 0 0 0 0 0 0 0 0 0 PRESSAVG: 136100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136100 0 0 0 0 0 0 0 0 0 ENERGY: 136100 1777.9146 3291.7692 3531.8039 720.0347 -36.9477 -1095.8823 0.0000 25255.0620 4907.8552 38351.6095 299.7991 33443.7543 38390.8169 298.4154 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 1716.4925 3301.5558 3539.5370 726.1170 -36.5405 -1039.6248 0.0000 25225.9454 4984.8633 38418.3457 304.5032 33433.4825 38459.8187 300.0543 LDB: ============= START OF LOAD BALANCING ============== 1775.96 LDB: ============== END OF LOAD BALANCING =============== 1775.96 LDB: =============== DONE WITH MIGRATION ================ 1775.96 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 1762.1857 3426.2731 3510.3980 686.8340 -38.4240 -1085.1736 0.0000 25273.3363 4898.4813 38433.9109 299.2265 33535.4296 38474.9053 301.3110 LDB: ============= START OF LOAD BALANCING ============== 1777.27 LDB: ============== END OF LOAD BALANCING =============== 1777.27 LDB: =============== DONE WITH MIGRATION ================ 1777.27 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 1735.1837 3358.2783 3557.0665 685.9508 -37.6182 -1080.2689 0.0000 25263.9545 4913.4301 38395.9767 300.1397 33482.5467 38433.4373 300.7668 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 1758.7409 3347.2958 3522.0006 703.3319 -37.8017 -1036.0106 0.0000 25252.6016 4887.0096 38397.1681 298.5257 33510.1585 38435.1422 301.0039 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 1810.2265 3303.4607 3523.9675 707.9345 -37.7635 -1070.3347 0.0000 25272.5933 4921.7918 38431.8760 300.6504 33510.0842 38474.7751 302.2153 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 1800.3076 3357.8639 3506.4264 706.7783 -37.1827 -1098.9312 0.0000 25265.1998 4948.9940 38449.4561 302.3121 33500.4621 38493.9150 301.4881 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 1836.1598 3331.5748 3528.9745 694.2410 -36.5366 -1063.6016 0.0000 25268.5362 4891.2715 38450.6196 298.7861 33559.3481 38489.3750 302.1681 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 1754.2123 3378.9928 3484.9412 726.4045 -36.7840 -1029.3187 0.0000 25267.8874 4873.8249 38420.1604 297.7203 33546.3355 38459.1485 301.1995 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: 1771.97, 0.0128631/step Wall: 1784.95, 0.0129587/step, 1.31387 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137000 1787.4095 3366.0261 3511.4032 690.5701 -36.8930 -1054.3355 0.0000 25267.7727 4884.8888 38416.8420 298.3962 33531.9532 38456.1724 300.2524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137100 0 0 0 0 0 0 0 0 0 GPRESSURE: 137100 0 0 0 0 0 0 0 0 0 PRESSAVG: 137100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137100 0 0 0 0 0 0 0 0 0 ENERGY: 137100 1778.3679 3361.2135 3487.3171 714.3771 -37.0726 -1094.8923 0.0000 25281.8116 4911.2937 38402.4160 300.0092 33491.1223 38443.6398 301.2870 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 1743.5032 3314.9324 3482.3243 747.3376 -36.2780 -1114.3628 0.0000 25288.2117 4967.6294 38393.2978 303.4505 33425.6684 38436.3325 301.3066 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 1821.7558 3344.1970 3502.4533 721.9008 -37.1537 -1020.6591 0.0000 25256.9367 4920.9031 38510.3339 300.5961 33589.4308 38545.8184 302.3650 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 1756.9605 3438.1110 3502.5538 692.2219 -36.2309 -1068.4679 0.0000 25257.6010 4994.1572 38536.9067 305.0709 33542.7495 38581.2272 304.6970 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 1722.2345 3370.0523 3506.8020 697.1512 -35.6653 -1014.8359 0.0000 25262.0730 4973.5556 38481.3673 303.8125 33507.8118 38522.8170 303.2809 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 1759.0114 3379.3729 3497.3763 738.5468 -36.7622 -1078.2820 0.0000 25258.0397 4947.4576 38464.7605 302.2182 33517.3029 38502.7436 303.2758 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 1800.5366 3380.2826 3535.3076 680.8218 -36.4918 -1069.0880 0.0000 25238.8658 4961.3247 38491.5592 303.0653 33530.2345 38529.0535 304.3505 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 1794.3358 3360.0055 3524.2855 705.8784 -37.5225 -1040.6004 0.0000 25225.4279 4952.1916 38484.0017 302.5074 33531.8102 38526.7488 303.9401 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 1767.7002 3370.6080 3523.1894 705.3213 -36.8907 -1046.1983 0.0000 25224.2910 4922.6482 38430.6691 300.7028 33508.0209 38470.5759 303.2224 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: 1784.82, 0.0128466/step Wall: 1797.89, 0.0129433/step, 1.30871 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 1763.6568 3426.3657 3512.0262 724.7632 -36.1733 -1085.9819 0.0000 25252.6819 4888.7044 38446.0431 298.6293 33557.3386 38482.5216 302.1283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 138100 0 0 0 0 0 0 0 0 0 GPRESSURE: 138100 0 0 0 0 0 0 0 0 0 PRESSAVG: 138100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138100 0 0 0 0 0 0 0 0 0 ENERGY: 138100 1723.3787 3388.3018 3532.8542 710.5490 -37.4958 -1066.1564 0.0000 25263.0339 4986.6946 38501.1598 304.6151 33514.4652 38546.8113 303.1250 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 1769.0970 3419.6011 3527.0686 681.5549 -37.8203 -1090.5005 0.0000 25271.8611 4979.9520 38520.8138 304.2032 33540.8617 38560.2092 303.9941 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 1787.6085 3320.9706 3529.2799 711.5847 -37.7824 -1077.7820 0.0000 25256.1695 4950.2364 38440.2852 302.3880 33490.0488 38479.8970 303.3884 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 1746.6791 3323.4315 3524.9558 720.6196 -37.2581 -1059.0078 0.0000 25224.4584 4948.6942 38392.5728 302.2938 33443.8785 38432.3309 302.4764 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 1707.6548 3432.4103 3500.7095 703.6621 -37.3030 -1092.3513 0.0000 25263.1515 4888.4849 38366.4189 298.6159 33477.9339 38409.3295 300.6635 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 1781.9761 3352.7803 3534.3794 703.1728 -36.8007 -1094.9283 0.0000 25293.9352 4830.8315 38365.3462 295.0941 33534.5148 38402.9520 300.2448 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 1752.8140 3372.1916 3487.0286 696.0791 -38.3781 -1104.2804 0.0000 25288.3601 4919.2295 38373.0444 300.4939 33453.8149 38415.1780 298.8224 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 1706.3333 3308.2631 3557.6925 707.3321 -37.2216 -1078.2161 0.0000 25275.2875 4888.9879 38328.4588 298.6466 33439.4709 38369.4860 299.3585 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 1802.5939 3370.4416 3503.7915 643.7478 -37.3246 -1083.5875 0.0000 25275.6523 4891.4748 38366.7897 298.7985 33475.3149 38407.2796 299.9770 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: 1797.65, 0.0128348/step Wall: 1810.82, 0.0129304/step, 1.30381 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139000 1769.7161 3310.8654 3493.5868 679.7557 -36.4586 -1099.4754 0.0000 25276.1143 4926.0921 38320.1964 300.9131 33394.1043 38362.2977 300.7183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139100 0 0 0 0 0 0 0 0 0 GPRESSURE: 139100 0 0 0 0 0 0 0 0 0 PRESSAVG: 139100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139100 0 0 0 0 0 0 0 0 0 ENERGY: 139100 1776.1167 3312.9398 3473.7588 694.3098 -35.8651 -1070.9986 0.0000 25256.7309 4858.9745 38265.9669 296.8132 33406.9923 38309.0901 297.7466 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 1771.5436 3259.6621 3478.1631 704.6168 -36.9523 -1069.9036 0.0000 25243.9623 4945.8683 38296.9603 302.1212 33351.0920 38338.3255 297.3930 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 1794.7148 3329.1931 3512.1483 687.4689 -37.2326 -1083.0807 0.0000 25235.6445 4965.8526 38404.7089 303.3419 33438.8562 38446.9940 299.5550 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 1720.1376 3266.5274 3480.5874 716.6564 -36.5860 -1081.0559 0.0000 25250.8392 4992.9021 38310.0082 304.9943 33317.1060 38357.1253 299.8425 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 1700.9847 3308.8910 3496.7885 698.4963 -37.2284 -1081.9328 0.0000 25271.8813 4932.1327 38290.0134 301.2821 33357.8807 38330.0133 297.1077 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 1749.5561 3333.2527 3508.0688 686.2492 -37.1375 -1082.6614 0.0000 25245.9833 4881.1827 38284.4938 298.1698 33403.3111 38324.4435 296.7679 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 1737.8889 3290.2819 3500.3299 725.1751 -37.6532 -1089.0933 0.0000 25265.2437 4959.7557 38351.9288 302.9695 33392.1731 38397.1814 299.0887 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 1794.6561 3257.0762 3517.2428 735.2961 -37.1318 -1076.8990 0.0000 25248.2870 4876.6175 38315.1449 297.8909 33438.5275 38357.1157 298.7128 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 1774.4005 3261.7881 3524.5449 682.9380 -38.0330 -1156.6818 0.0000 25271.0383 4868.8991 38188.8941 297.4195 33319.9950 38229.0944 297.4124 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: 1810.51, 0.0128525/step Wall: 1823.77, 0.0129472/step, 1.30191 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 1756.5588 3187.1420 3503.2835 735.5991 -37.6655 -1067.1543 0.0000 25255.0947 4826.7632 38159.6216 294.8456 33332.8583 38202.4860 294.9603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140100 0 0 0 0 0 0 0 0 0 GPRESSURE: 140100 0 0 0 0 0 0 0 0 0 PRESSAVG: 140100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140100 0 0 0 0 0 0 0 0 0 ENERGY: 140100 1737.8680 3322.8333 3514.3824 678.1357 -37.1099 -1060.1734 0.0000 25259.1855 4802.1081 38217.2297 293.3395 33415.1216 38259.1996 294.7559 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 1760.0066 3275.8245 3557.4285 699.0272 -38.4041 -1072.2270 0.0000 25243.4933 4860.6750 38285.8242 296.9171 33425.1492 38319.8799 296.1544 LDB: ============= START OF LOAD BALANCING ============== 1827.73 LDB: ============== END OF LOAD BALANCING =============== 1827.73 LDB: =============== DONE WITH MIGRATION ================ 1827.73 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 1797.7674 3289.7242 3485.6755 699.0561 -38.0773 -1086.0135 0.0000 25242.5287 4899.7317 38290.3926 299.3029 33390.6610 38334.6496 299.4134 LDB: ============= START OF LOAD BALANCING ============== 1829.04 LDB: ============== END OF LOAD BALANCING =============== 1829.04 LDB: =============== DONE WITH MIGRATION ================ 1829.04 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 1764.7825 3339.1497 3436.5105 693.0268 -37.8126 -1079.9172 0.0000 25238.8869 4880.9720 38235.5985 298.1569 33354.6264 38279.2275 297.2104 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 1764.5182 3273.9180 3504.1586 708.2464 -38.2707 -1074.9786 0.0000 25247.6492 4918.4771 38303.7183 300.4480 33385.2411 38341.0779 298.2007 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 1781.0431 3375.4180 3487.8253 690.9603 -37.9456 -1135.0685 0.0000 25261.1566 4941.8986 38365.2878 301.8787 33423.3892 38404.0124 300.0941 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 1802.6542 3340.1074 3497.6167 713.8374 -37.0606 -1064.0531 0.0000 25238.7854 4919.9092 38411.7965 300.5354 33491.8873 38454.7704 301.5843 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 1747.3365 3284.6858 3519.3835 720.4711 -37.7527 -1047.9392 0.0000 25255.8039 4915.1868 38357.1757 300.2470 33441.9888 38398.0891 300.7168 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 1764.5780 3280.3480 3553.3977 679.0307 -37.6887 -1071.4315 0.0000 25251.4009 4925.5727 38345.2079 300.8814 33419.6352 38384.2424 298.6691 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: 1823.38, 0.0128726/step Wall: 1836.74, 0.0129679/step, 1.30039 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141000 1749.0841 3294.7618 3531.9518 708.2039 -37.9849 -1093.4933 0.0000 25280.5291 4900.8382 38333.8906 299.3705 33433.0524 38378.9632 298.6721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141100 0 0 0 0 0 0 0 0 0 GPRESSURE: 141100 0 0 0 0 0 0 0 0 0 PRESSAVG: 141100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141100 0 0 0 0 0 0 0 0 0 ENERGY: 141100 1764.0935 3393.5605 3509.3945 705.5220 -38.2382 -1105.0029 0.0000 25286.5512 4871.0354 38386.9160 297.5500 33515.8806 38433.2144 298.8272 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 1732.2513 3250.7013 3498.7166 732.5015 -37.1352 -1067.4180 0.0000 25267.5503 4965.2719 38342.4397 303.3064 33377.1678 38388.9981 300.7042 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 1715.5528 3375.0410 3495.2823 697.6809 -37.3684 -1055.7475 0.0000 25264.7613 4857.0094 38312.2117 296.6932 33455.2023 38352.5347 299.0905 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 1760.8216 3322.1415 3484.7486 707.3210 -36.2444 -1028.2954 0.0000 25276.0491 4833.2062 38319.7481 295.2391 33486.5419 38358.5970 297.8638 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 1760.1411 3278.9892 3498.1798 700.6718 -36.4985 -1069.4231 0.0000 25270.4812 4923.6767 38326.2182 300.7656 33402.5415 38368.6022 297.8737 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 1799.9041 3336.7909 3494.6731 719.6235 -37.5743 -1105.9562 0.0000 25262.1427 4881.2393 38350.8433 298.1733 33469.6040 38393.6265 297.7865 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 1778.2131 3315.5493 3481.1202 721.3388 -37.0090 -1036.1888 0.0000 25264.4437 4897.0839 38384.5513 299.1411 33487.4674 38424.6909 300.6827 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 1783.5765 3384.7681 3443.3216 710.7836 -36.4098 -1098.0031 0.0000 25296.6083 4940.8024 38425.4477 301.8117 33484.6453 38463.8332 301.7954 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 1751.8338 3355.6885 3461.4757 713.7023 -36.6404 -1035.7208 0.0000 25282.8813 4867.5824 38360.8028 297.3390 33493.2204 38405.0528 300.3171 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: 1836.21, 0.0128282/step Wall: 1849.66, 0.0129213/step, 1.29213 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 1764.2770 3356.0895 3485.5545 692.6962 -36.6071 -1082.4304 0.0000 25298.1631 4907.0870 38384.8298 299.7522 33477.7428 38424.7514 300.3092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142100 0 0 0 0 0 0 0 0 0 GPRESSURE: 142100 0 0 0 0 0 0 0 0 0 PRESSAVG: 142100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142100 0 0 0 0 0 0 0 0 0 ENERGY: 142100 1794.1830 3317.6495 3517.1194 695.7359 -38.0100 -1076.6842 0.0000 25283.7487 4916.3818 38410.1241 300.3200 33493.7423 38451.8267 301.0719 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 1760.8767 3366.6854 3451.8738 679.5618 -37.7771 -1061.1374 0.0000 25283.7460 4877.8025 38321.6317 297.9633 33443.8292 38363.7675 299.3366 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 1740.5565 3406.3337 3483.0930 688.5879 -37.5429 -1081.1322 0.0000 25282.9586 4874.3451 38357.1996 297.7521 33482.8545 38396.2255 297.8130 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 1718.0905 3298.2832 3503.5548 734.4680 -37.2768 -1082.7946 0.0000 25285.5954 4988.0303 38407.9509 304.6967 33419.9205 38451.1733 299.4820 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 1749.9550 3402.5636 3526.3661 691.7579 -38.0060 -1115.8220 0.0000 25281.0948 4906.3804 38404.2898 299.7090 33497.9094 38446.8213 299.1073 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 1775.3331 3386.5724 3510.8411 711.2931 -38.6652 -1042.8853 0.0000 25232.3181 4826.9999 38361.8071 294.8600 33534.8072 38396.8288 301.1286 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 1739.9324 3362.4092 3499.2843 701.3636 -37.2030 -1063.3569 0.0000 25229.9005 4911.8534 38344.1835 300.0433 33432.3301 38386.3144 299.7909 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 1738.0972 3379.9937 3475.3513 697.2097 -38.3707 -1055.8221 0.0000 25252.4622 4830.5977 38279.5190 295.0798 33448.9212 38316.6581 297.1444 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 1694.4305 3385.8786 3472.0233 718.8786 -37.6501 -1077.8851 0.0000 25240.9498 4894.4235 38291.0492 298.9786 33396.6257 38332.6732 298.1093 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: 1849.04, 0.0128342/step Wall: 1862.59, 0.0129284/step, 1.28924 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143000 1668.2499 3370.9807 3508.7751 700.1556 -37.7830 -1079.3256 0.0000 25266.7466 4828.1548 38225.9542 294.9306 33397.7994 38271.0707 296.4959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143100 0 0 0 0 0 0 0 0 0 GPRESSURE: 143100 0 0 0 0 0 0 0 0 0 PRESSAVG: 143100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143100 0 0 0 0 0 0 0 0 0 ENERGY: 143100 1753.3051 3297.8307 3517.4024 691.1741 -37.8639 -1096.6185 0.0000 25277.0545 4903.9597 38306.2439 299.5612 33402.2843 38340.2352 296.4943 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 1758.9993 3365.7028 3491.3562 706.0541 -38.1851 -1120.1205 0.0000 25274.7445 4937.9454 38376.4966 301.6372 33438.5512 38410.0108 298.2486 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 1762.2479 3392.8494 3500.8901 704.0877 -38.2347 -1098.2622 0.0000 25307.3726 4854.0956 38385.0463 296.5152 33530.9508 38428.2232 298.3427 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 1738.8474 3402.7513 3485.8344 679.7339 -37.1389 -1081.5119 0.0000 25266.6746 4934.3975 38389.5883 301.4205 33455.1908 38427.5405 300.1491 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 1787.2573 3317.1902 3506.5502 730.4497 -36.2849 -1111.5570 0.0000 25283.7494 4869.4515 38346.8065 297.4532 33477.3550 38385.1235 299.7564 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 1745.4037 3334.0740 3479.4958 699.2227 -36.2741 -1074.8470 0.0000 25285.2773 4942.9948 38375.3473 301.9456 33432.3525 38415.8559 299.7118 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 1786.3223 3363.7717 3482.9158 691.3814 -37.3401 -1115.3342 0.0000 25297.8923 4861.8730 38331.4822 296.9903 33469.6092 38364.6942 298.9237 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 1782.0004 3280.5928 3455.3932 710.6640 -37.2886 -1055.1574 0.0000 25263.0092 4967.7934 38367.0069 303.4605 33399.2135 38409.0165 297.9233 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 1745.1027 3357.0341 3503.0589 717.8066 -36.3844 -1082.4281 0.0000 25265.3241 4939.9348 38409.4486 301.7587 33469.5138 38451.8517 299.4957 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: 1861.89, 0.0128531/step Wall: 1875.54, 0.0129469/step, 1.2875 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 1752.5443 3229.2106 3511.6900 715.1682 -37.5171 -1071.3796 0.0000 25257.8555 4958.7144 38316.2863 302.9059 33357.5719 38355.4475 299.6112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144100 0 0 0 0 0 0 0 0 0 GPRESSURE: 144100 0 0 0 0 0 0 0 0 0 PRESSAVG: 144100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144100 0 0 0 0 0 0 0 0 0 ENERGY: 144100 1733.2679 3299.7754 3495.3576 698.9572 -38.7594 -1079.6746 0.0000 25247.2620 4910.3420 38266.5281 299.9510 33356.1861 38306.3791 298.3311 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 1821.5746 3317.4309 3531.7140 714.9997 -38.1279 -1075.0543 0.0000 25240.9572 4791.9917 38305.4859 292.7215 33513.4942 38340.1940 298.0016 LDB: ============= START OF LOAD BALANCING ============== 1879.5 LDB: ============== END OF LOAD BALANCING =============== 1879.5 LDB: =============== DONE WITH MIGRATION ================ 1879.5 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 1754.7777 3306.5198 3528.5155 707.9146 -37.7714 -1072.3250 0.0000 25251.7293 4885.6204 38324.9808 298.4409 33439.3605 38368.0506 297.6849 LDB: ============= START OF LOAD BALANCING ============== 1880.81 LDB: ============== END OF LOAD BALANCING =============== 1880.81 LDB: =============== DONE WITH MIGRATION ================ 1880.81 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 1830.9730 3271.6859 3491.4711 731.1842 -37.4649 -1093.5384 0.0000 25255.2181 4900.2504 38349.7795 299.3346 33449.5290 38389.4242 298.9883 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 1774.4014 3306.1189 3525.7623 715.2519 -37.1876 -1075.4570 0.0000 25242.1438 4914.7750 38365.8087 300.2218 33451.0337 38404.2966 299.7619 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 1730.9122 3364.6257 3497.7858 700.0212 -36.7958 -1090.4065 0.0000 25265.6490 4929.5828 38361.3744 301.1264 33431.7915 38403.2341 299.7268 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 1822.7362 3333.7224 3462.2020 680.2250 -35.9444 -1059.6949 0.0000 25263.6825 4826.5540 38293.4828 294.8328 33466.9288 38335.1621 299.3238 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 1758.3985 3282.2579 3521.9651 742.3034 -37.1950 -1091.1730 0.0000 25269.2710 4776.8321 38222.6600 291.7955 33445.8279 38261.1867 295.5103 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 1750.1590 3193.0549 3509.8410 729.4390 -37.1266 -1051.3992 0.0000 25272.4894 4796.1353 38162.5928 292.9746 33366.4574 38200.8269 296.1029 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: 1874.77, 0.0128719/step Wall: 1888.5, 0.0129633/step, 1.28553 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 145000 1732.3188 3292.8123 3492.9592 671.8001 -37.6271 -1037.6252 0.0000 25256.6210 4809.0003 38180.2595 293.7605 33371.2591 38219.1782 293.1511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145100 0 0 0 0 0 0 0 0 0 GPRESSURE: 145100 0 0 0 0 0 0 0 0 0 PRESSAVG: 145100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 145100 0 0 0 0 0 0 0 0 0 ENERGY: 145100 1781.6344 3258.2170 3487.4746 684.4007 -38.7888 -1106.4788 0.0000 25274.5592 4868.2279 38209.2461 297.3785 33341.0182 38247.0450 294.9367 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 1727.9501 3247.4250 3494.0452 732.9050 -37.1962 -1085.9665 0.0000 25277.7909 4905.0195 38261.9729 299.6259 33356.9534 38302.3450 296.0331 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 1804.9267 3321.8739 3490.9539 697.4240 -38.8632 -1095.7342 0.0000 25285.0953 4874.3960 38340.0724 297.7552 33465.6763 38380.1894 298.5657 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 1776.3574 3282.4687 3527.1743 715.5284 -38.5054 -1062.9111 0.0000 25266.1920 4876.7566 38343.0610 297.8994 33466.3043 38378.0736 300.1530 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 1804.5574 3275.1145 3488.2158 717.1224 -37.6826 -1048.5232 0.0000 25230.6943 4870.4636 38299.9622 297.5150 33429.4986 38333.7905 298.0908 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 1772.2145 3321.3087 3471.1080 690.0151 -37.7507 -1067.4042 0.0000 25237.9414 4889.2003 38276.6331 298.6596 33387.4328 38313.8928 298.1344 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 1771.7865 3381.3599 3487.6269 712.0512 -37.0886 -1133.3684 0.0000 25255.6881 4931.0812 38369.1368 301.2179 33438.0556 38412.1356 299.0902 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 1748.7050 3260.2787 3503.5200 703.8748 -36.6938 -1071.6413 0.0000 25250.6462 4914.9186 38273.6081 300.2306 33358.6895 38316.9817 298.9796 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 1757.7110 3342.2600 3496.3465 700.6666 -36.4929 -1118.7596 0.0000 25270.8327 4916.5082 38329.0724 300.3277 33412.5642 38370.7591 297.4085 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: 1887.61, 0.0128438/step Wall: 1901.44, 0.0129375/step, 1.27938 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 146000 1775.6020 3301.9908 3491.9125 720.9461 -37.2909 -1033.8288 0.0000 25243.9356 4902.6228 38365.8901 299.4795 33463.2673 38408.7569 299.9980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146100 0 0 0 0 0 0 0 0 0 GPRESSURE: 146100 0 0 0 0 0 0 0 0 0 PRESSAVG: 146100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 146100 0 0 0 0 0 0 0 0 0 ENERGY: 146100 1780.2089 3371.0174 3511.7651 680.8998 -38.0411 -1036.2787 0.0000 25211.6412 4892.1503 38373.3627 298.8398 33481.2125 38410.6572 300.9490 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 1711.7452 3294.1098 3505.0367 742.3936 -37.8687 -1048.8975 0.0000 25235.4470 4824.2836 38226.2497 294.6941 33401.9661 38269.3797 298.4928 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 1711.2523 3266.8604 3504.6233 722.2378 -38.5672 -1078.8611 0.0000 25268.5410 4851.2653 38207.3518 296.3423 33356.0865 38243.5306 295.5334 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 1779.1161 3288.7528 3515.1836 716.0325 -38.5061 -1125.9912 0.0000 25272.1035 4867.2453 38273.9366 297.3184 33406.6913 38313.9056 297.5060 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 1784.5933 3275.3863 3502.4597 701.3055 -38.2487 -1077.7652 0.0000 25273.2225 4816.7795 38237.7329 294.2357 33420.9533 38276.0001 296.7163 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 1770.2132 3331.2630 3531.7556 688.8819 -36.8109 -1113.4584 0.0000 25250.6092 4849.8290 38272.2826 296.2545 33422.4536 38308.6922 297.0661 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 1778.8935 3293.6280 3479.5857 695.6236 -36.4725 -1043.9414 0.0000 25212.5287 4877.7210 38257.5665 297.9583 33379.8456 38295.6756 298.0726 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 1711.2440 3351.2218 3509.5691 701.8418 -36.0384 -1065.5292 0.0000 25212.6055 4919.6950 38304.6095 300.5224 33384.9145 38344.5545 299.3760 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 1775.0092 3296.4955 3517.4102 696.4881 -36.3335 -1048.6607 0.0000 25196.4260 4917.7852 38314.6200 300.4057 33396.8347 38351.8302 299.7750 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: 1900.48, 0.012867/step Wall: 1914.4, 0.0129607/step, 1.27807 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 147000 1755.9259 3353.7840 3552.8461 697.7462 -37.5069 -1106.0809 0.0000 25243.5357 4904.4188 38364.6689 299.5892 33460.2501 38410.5210 299.0487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 147100 0 0 0 0 0 0 0 0 0 GPRESSURE: 147100 0 0 0 0 0 0 0 0 0 PRESSAVG: 147100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 147100 0 0 0 0 0 0 0 0 0 ENERGY: 147100 1804.0118 3379.8128 3491.8665 683.8968 -36.8876 -1126.4423 0.0000 25245.8571 4859.6747 38301.7899 296.8560 33442.1152 38339.1282 299.3754 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 1739.6551 3331.8805 3527.9402 733.2032 -37.8401 -1092.4882 0.0000 25254.7508 4894.6800 38351.7815 298.9943 33457.1016 38390.1408 299.2775 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 1695.2552 3323.0889 3525.4103 727.5112 -37.2691 -1086.3794 0.0000 25241.5420 4981.0660 38370.2251 304.2712 33389.1591 38412.7226 300.2440 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 1759.9631 3303.8289 3547.6771 690.8917 -35.3746 -1039.2866 0.0000 25233.7093 4922.4324 38383.8413 300.6896 33461.4089 38426.3443 300.1570 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 1762.6790 3312.2876 3490.8896 716.4998 -35.0773 -1080.7128 0.0000 25250.3447 4917.6069 38334.5174 300.3948 33416.9105 38372.7579 300.3059 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 1746.2229 3286.6239 3525.3662 722.5201 -36.1818 -1083.3432 0.0000 25245.3504 4974.7879 38381.3464 303.8877 33406.5585 38422.0305 300.4663 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 1772.8438 3321.3734 3509.0433 711.8508 -37.1992 -1076.1910 0.0000 25236.8648 4911.2639 38349.8499 300.0073 33438.5860 38388.0258 302.2269 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 1798.6354 3321.1656 3490.0248 735.5418 -36.3095 -1114.6370 0.0000 25251.9248 4899.1268 38345.4728 299.2659 33446.3460 38388.5262 299.5723 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 1734.3616 3284.8321 3522.9201 700.5875 -37.5574 -1026.4275 0.0000 25244.4569 4902.5700 38325.7433 299.4763 33423.1733 38364.0295 299.2615 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: 1913.33, 0.0128509/step Wall: 1927.34, 0.0129418/step, 1.27261 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 148000 1780.4132 3422.1407 3462.0943 666.3487 -35.9407 -1071.2644 0.0000 25243.5244 4838.8357 38306.1519 295.5830 33467.3162 38345.7350 300.0764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 148100 0 0 0 0 0 0 0 0 0 GPRESSURE: 148100 0 0 0 0 0 0 0 0 0 PRESSAVG: 148100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 148100 0 0 0 0 0 0 0 0 0 ENERGY: 148100 1746.2100 3365.1938 3504.7648 686.9202 -36.1171 -1092.1910 0.0000 25252.3291 4906.3485 38333.4584 299.7071 33427.1099 38372.0104 299.3113 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 1673.5510 3361.5734 3522.9698 701.5230 -36.3298 -1071.0559 0.0000 25249.3913 4854.0003 38255.6230 296.5094 33401.6227 38293.9948 298.8215 LDB: ============= START OF LOAD BALANCING ============== 1931.3 LDB: ============== END OF LOAD BALANCING =============== 1931.3 LDB: =============== DONE WITH MIGRATION ================ 1931.3 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 1743.8552 3327.1891 3477.8743 684.2099 -36.1120 -1093.9239 0.0000 25261.8180 4896.8917 38261.8023 299.1294 33364.9106 38304.1084 296.6401 LDB: ============= START OF LOAD BALANCING ============== 1932.61 LDB: ============== END OF LOAD BALANCING =============== 1932.61 LDB: =============== DONE WITH MIGRATION ================ 1932.61 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 1729.4860 3278.0045 3506.2171 722.7064 -36.4514 -1087.6029 0.0000 25263.0590 4872.4615 38247.8801 297.6371 33375.4186 38289.2165 296.7879 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 1711.8421 3343.9065 3520.8125 692.7129 -36.2857 -1052.8178 0.0000 25260.2361 4920.1020 38360.5087 300.5472 33440.4067 38395.9673 299.3252 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 1746.6932 3405.2386 3491.1052 719.2244 -37.2863 -1114.1516 0.0000 25258.7913 4932.3545 38401.9693 301.2957 33469.6148 38440.9755 302.1423 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 1754.6858 3370.8209 3510.4500 736.1869 -36.8015 -1078.2525 0.0000 25249.4725 4923.5043 38430.0664 300.7550 33506.5622 38471.9438 301.3939 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 1724.0615 3402.0227 3500.7700 669.6050 -37.1095 -1095.2960 0.0000 25274.4596 4982.4431 38420.9565 304.3554 33438.5134 38467.3928 301.4745 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 1794.5637 3417.3241 3507.8458 684.8519 -35.7824 -1095.6772 0.0000 25254.3519 4974.4535 38501.9314 303.8673 33527.4779 38543.5780 303.2977 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: 1926.22, 0.0128887/step Wall: 1940.32, 0.0129819/step, 1.27295 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 149000 1737.5579 3294.5960 3498.5574 714.9940 -34.9582 -1068.1118 0.0000 25254.1405 4974.8335 38371.6093 303.8905 33396.7758 38411.7645 302.4708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 149100 0 0 0 0 0 0 0 0 0 GPRESSURE: 149100 0 0 0 0 0 0 0 0 0 PRESSAVG: 149100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 149100 0 0 0 0 0 0 0 0 0 ENERGY: 149100 1774.6332 3342.7082 3535.0543 689.8052 -35.9750 -1099.6214 0.0000 25248.5297 4959.9882 38415.1224 302.9837 33455.1342 38453.5134 301.4053 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 1761.3955 3348.9727 3549.5924 720.8081 -36.4175 -1086.4422 0.0000 25255.5513 4917.3829 38430.8433 300.3811 33513.4603 38474.1256 302.3727 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 1753.8106 3388.4900 3492.4710 714.8306 -35.2845 -1124.2335 0.0000 25264.3031 4954.5405 38408.9277 302.6509 33454.3872 38449.7679 302.9511 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 1745.3409 3376.2594 3453.4711 715.1205 -36.2718 -1040.2924 0.0000 25262.1343 4888.0712 38363.8332 298.5906 33475.7620 38404.1358 300.5121 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 1762.0672 3386.0651 3482.8806 710.6837 -36.2488 -1099.4377 0.0000 25294.4405 4911.1181 38411.5688 299.9984 33500.4507 38445.5869 299.8872 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 1757.4303 3361.3438 3486.9443 669.9950 -36.3973 -1125.4253 0.0000 25294.1909 4983.3370 38391.4187 304.4100 33408.0817 38433.9249 300.9450 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 1768.7812 3304.9854 3499.0110 725.7754 -36.4260 -1108.5410 0.0000 25281.7160 4894.4370 38329.7390 298.9795 33435.3019 38365.3619 299.8484 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 1706.7793 3295.3975 3512.4954 708.7939 -35.9128 -1040.3260 0.0000 25259.4855 4914.8722 38321.5849 300.2277 33406.7128 38362.3497 298.2742 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 1736.2501 3397.6945 3511.1689 690.9866 -36.4588 -1096.6109 0.0000 25267.6213 4843.3099 38313.9615 295.8563 33470.6517 38356.1560 299.0454 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: 1939.08, 0.0128666/step Wall: 1953.28, 0.0129609/step, 1.26728 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150000 1701.4039 3399.9967 3482.2214 692.6560 -36.1267 -1149.9871 0.0000 25286.3834 4886.6027 38263.1505 298.5009 33376.5477 38306.2494 296.3225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150100 0 0 0 0 0 0 0 0 0 GPRESSURE: 150100 0 0 0 0 0 0 0 0 0 PRESSAVG: 150100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 150100 0 0 0 0 0 0 0 0 0 ENERGY: 150100 1717.3139 3334.6194 3489.0187 697.7257 -35.9330 -1073.5424 0.0000 25273.8880 4866.5486 38269.6390 297.2759 33403.0904 38311.6013 297.4790 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 1729.3990 3352.5651 3448.8976 719.8119 -36.1489 -1076.3853 0.0000 25272.7347 4910.9381 38321.8121 299.9874 33410.8741 38366.1544 297.5551 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 1727.6942 3332.6000 3476.2735 726.1791 -36.2330 -1080.4490 0.0000 25291.7399 4909.1862 38346.9909 299.8804 33437.8046 38388.7185 299.1558 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 1744.6161 3317.7497 3500.9663 719.8820 -36.1683 -1059.4444 0.0000 25280.9629 4864.7273 38333.2916 297.1646 33468.5643 38366.5539 299.8360 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 1781.9730 3291.7191 3500.2982 720.7007 -34.8987 -1097.8123 0.0000 25297.9348 4880.3123 38340.2273 298.1166 33459.9149 38384.8550 298.6694 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 1765.4913 3304.5861 3481.6117 706.0926 -34.9799 -1087.1606 0.0000 25272.5142 4875.8527 38284.0081 297.8442 33408.1554 38320.2468 298.8252 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 1744.6796 3320.6023 3461.3859 703.0666 -35.4171 -1083.0321 0.0000 25264.2020 4920.5668 38296.0540 300.5756 33375.4872 38337.4733 298.4716 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 1714.3909 3354.3109 3489.3704 714.1590 -35.1039 -1081.3791 0.0000 25278.6357 4854.3129 38288.6967 296.5284 33434.3839 38331.4673 297.5546 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 1774.2121 3343.0106 3497.2348 701.5812 -34.6941 -1083.1578 0.0000 25271.5988 4874.4108 38344.1964 297.7561 33469.7856 38379.0382 298.8008 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: 1951.93, 0.0128482/step Wall: 1966.24, 0.0129528/step, 1.2629 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 151000 1764.1908 3402.9135 3494.1428 670.0619 -34.7821 -1159.0303 0.0000 25297.1087 4836.8293 38271.4345 295.4605 33434.6052 38311.3032 298.5480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151100 0 0 0 0 0 0 0 0 0 GPRESSURE: 151100 0 0 0 0 0 0 0 0 0 PRESSAVG: 151100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 151100 0 0 0 0 0 0 0 0 0 ENERGY: 151100 1749.2175 3289.1904 3507.0603 713.5811 -35.6010 -1070.0159 0.0000 25238.8861 4835.3444 38227.6629 295.3698 33392.3184 38264.7729 298.0506 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 1698.6800 3381.7066 3500.3771 723.2030 -36.9056 -1087.1359 0.0000 25227.2427 4806.1647 38213.3325 293.5873 33407.1678 38249.0130 296.5529 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 1725.1380 3300.4513 3514.6416 665.0780 -35.8227 -1113.6304 0.0000 25253.8776 4902.8647 38212.5981 299.4943 33309.7334 38255.7692 296.6027 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 1732.3455 3319.8977 3499.2467 709.0621 -35.6430 -1092.8760 0.0000 25232.9901 4862.9629 38227.9859 297.0568 33365.0231 38268.2404 295.9212 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 1771.4523 3324.8748 3489.3113 723.2075 -36.5986 -1103.3025 0.0000 25236.5600 4873.4862 38278.9910 297.6997 33405.5049 38315.0595 296.7854 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 1724.1564 3344.6731 3501.2468 693.5285 -36.1738 -1081.1266 0.0000 25247.6763 4856.8893 38250.8700 296.6858 33393.9807 38294.8389 297.7386 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 1735.3221 3292.1485 3514.6050 717.1153 -36.2779 -1036.0647 0.0000 25230.5444 4842.9630 38260.3556 295.8351 33417.3926 38297.7278 296.1632 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 1738.6464 3328.5874 3504.0682 710.9825 -36.4617 -1093.8102 0.0000 25223.5453 4884.2019 38259.7598 298.3542 33375.5579 38293.1396 297.2776 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 1723.8983 3310.3879 3509.3949 733.9111 -35.9142 -1120.7447 0.0000 25247.9454 4935.3328 38304.2116 301.4776 33368.8787 38347.2843 297.9824 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: 1964.79, 0.0128596/step Wall: 1979.19, 0.0129567/step, 1.25968 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 152000 1736.2507 3394.7954 3515.9098 709.0041 -35.7077 -1119.2288 0.0000 25227.4562 4899.1244 38327.6041 299.2658 33428.4797 38371.2888 298.5704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 152100 0 0 0 0 0 0 0 0 0 GPRESSURE: 152100 0 0 0 0 0 0 0 0 0 PRESSAVG: 152100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 152100 0 0 0 0 0 0 0 0 0 ENERGY: 152100 1731.1649 3361.3482 3504.8879 706.9647 -35.9639 -1057.6910 0.0000 25203.2905 4953.5942 38367.5954 302.5931 33414.0012 38420.0632 299.3154 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 1743.6981 3356.1784 3505.9669 683.7779 -36.2556 -1018.6260 0.0000 25214.3539 4882.6113 38331.7049 298.2571 33449.0935 38370.8221 299.7407 LDB: ============= START OF LOAD BALANCING ============== 1983.16 LDB: ============== END OF LOAD BALANCING =============== 1983.16 LDB: =============== DONE WITH MIGRATION ================ 1983.16 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 1786.2268 3321.8621 3488.0819 722.2761 -34.8713 -1096.6360 0.0000 25226.8494 4904.5063 38318.2952 299.5945 33413.7889 38360.4414 300.1443 LDB: ============= START OF LOAD BALANCING ============== 1984.48 LDB: ============== END OF LOAD BALANCING =============== 1984.48 LDB: =============== DONE WITH MIGRATION ================ 1984.48 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 1744.4287 3273.4021 3512.2504 711.1566 -36.8411 -1103.8580 0.0000 25244.1417 4962.7014 38307.3817 303.1494 33344.6803 38350.8334 298.8243 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 1766.0273 3293.2296 3535.5568 696.7071 -36.1858 -1055.8992 0.0000 25248.7878 4906.8733 38355.0971 299.7391 33448.2237 38396.8292 299.5310 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 1776.4447 3307.7022 3504.9775 706.7534 -35.9592 -1108.6542 0.0000 25254.1295 4947.6531 38353.0470 302.2302 33405.3938 38396.9741 299.5894 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 1723.7828 3387.3878 3495.0706 693.0326 -36.3234 -1130.4312 0.0000 25263.0162 4978.6976 38374.2331 304.1266 33395.5355 38420.4567 300.6363 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 1773.7024 3349.6998 3504.0178 696.4690 -36.9433 -1072.1125 0.0000 25232.0148 4851.4921 38298.3402 296.3561 33446.8481 38339.0279 299.2131 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 1724.6049 3285.2734 3503.7635 719.6909 -35.6465 -1091.6315 0.0000 25231.9127 4939.9260 38277.8933 301.7582 33337.9673 38320.1693 298.5038 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: 1977.7, 0.012904/step Wall: 1992.19, 0.0129977/step, 1.26006 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 153000 1754.4958 3276.3661 3507.8727 703.3414 -35.8397 -1062.3622 0.0000 25237.1275 4866.8633 38247.8649 297.2951 33381.0016 38290.5703 298.5129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 153100 0 0 0 0 0 0 0 0 0 GPRESSURE: 153100 0 0 0 0 0 0 0 0 0 PRESSAVG: 153100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 153100 0 0 0 0 0 0 0 0 0 ENERGY: 153100 1743.9793 3406.1248 3482.0492 716.5827 -37.1723 -1114.3717 0.0000 25250.9144 4825.8709 38273.9773 294.7911 33448.1064 38317.2805 298.6315 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 1755.8417 3354.1558 3511.7451 689.2574 -37.3844 -1116.8849 0.0000 25256.4323 4903.4914 38316.6544 299.5325 33413.1630 38355.2119 299.5042 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 1767.2863 3379.0395 3479.5599 691.9809 -36.3025 -1067.0496 0.0000 25237.3470 4832.3488 38284.2102 295.1868 33451.8614 38325.8329 299.3831 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 1720.4746 3354.5945 3464.8245 681.3778 -36.7903 -1034.5631 0.0000 25226.0083 4904.8639 38280.7901 299.6164 33375.9263 38322.6334 297.8020 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 1720.3156 3338.2141 3473.5788 698.0235 -36.5041 -1106.5899 0.0000 25251.4443 4935.1378 38273.6200 301.4657 33338.4822 38315.0134 300.4781 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 1733.6649 3319.8885 3486.7579 720.0181 -37.5614 -1048.1384 0.0000 25243.9513 4863.8922 38282.4732 297.1136 33418.5810 38320.1440 297.9738 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 1749.0069 3228.0082 3493.8150 738.9255 -36.8242 -1065.6890 0.0000 25230.1797 4877.5481 38214.9702 297.9478 33337.4222 38258.6830 297.1719 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 1762.4557 3273.4048 3543.7181 712.9860 -36.1739 -1086.2225 0.0000 25237.4462 4837.5904 38245.2048 295.5069 33407.6144 38284.6332 296.7185 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 1743.5581 3330.8165 3523.0150 709.0394 -36.4543 -1116.2256 0.0000 25254.3047 4865.8164 38273.8703 297.2311 33408.0539 38311.6970 297.6249 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: 1990.56, 0.0128653/step Wall: 2005.15, 0.0129599/step, 1.25279 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 154000 1730.8545 3387.0147 3516.2595 690.6074 -36.2381 -1150.8146 0.0000 25263.2821 4847.0521 38248.0176 296.0849 33400.9655 38287.6601 297.4420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 154100 0 0 0 0 0 0 0 0 0 GPRESSURE: 154100 0 0 0 0 0 0 0 0 0 PRESSAVG: 154100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 154100 0 0 0 0 0 0 0 0 0 ENERGY: 154100 1795.6066 3332.1126 3526.6814 687.9496 -37.1360 -1058.4045 0.0000 25243.6337 4838.7248 38329.1682 295.5762 33490.4434 38366.5779 298.7264 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 1741.4040 3357.4895 3548.5756 714.3506 -36.2461 -1117.6385 0.0000 25262.7441 4931.4135 38402.0927 301.2382 33470.6792 38436.8331 300.3631 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 1767.3205 3364.3837 3507.1264 708.6448 -36.2427 -1104.2280 0.0000 25253.2757 4941.8002 38402.0807 301.8727 33460.2804 38444.4270 302.2610 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 1700.1441 3351.8933 3536.4416 715.5286 -36.9463 -1091.6933 0.0000 25253.4872 4986.6095 38415.4647 304.6099 33428.8552 38459.7126 301.8011 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 1798.5395 3261.3799 3531.0705 723.7736 -36.6309 -1057.4582 0.0000 25250.0924 4984.7417 38455.5085 304.4958 33470.7668 38491.6640 302.2437 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 1764.7723 3418.6778 3511.1565 715.7690 -36.6914 -1147.7964 0.0000 25275.9166 4849.4489 38351.2533 296.2313 33501.8044 38390.1075 301.7055 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 1731.2839 3308.6045 3522.7021 708.6613 -37.1607 -1125.7894 0.0000 25266.2659 4916.4305 38290.9981 300.3229 33374.5676 38333.1240 299.4482 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 1758.2066 3329.1589 3516.2915 709.7257 -36.0089 -1086.9105 0.0000 25245.1725 4832.4908 38268.1268 295.1954 33435.6360 38306.6743 298.4645 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 1701.2508 3310.0495 3520.3904 737.8196 -36.3898 -1070.2434 0.0000 25242.1449 4914.3941 38319.4161 300.1985 33405.0220 38360.8617 298.4529 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: 2003.42, 0.0128631/step Wall: 2018.11, 0.0129563/step, 1.24884 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 155000 1756.5854 3330.1020 3483.4294 681.3369 -34.8299 -1080.1636 0.0000 25241.0602 4926.4896 38304.0100 300.9374 33377.5205 38347.4075 300.3537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155100 0 0 0 0 0 0 0 0 0 GPRESSURE: 155100 0 0 0 0 0 0 0 0 0 PRESSAVG: 155100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 155100 0 0 0 0 0 0 0 0 0 ENERGY: 155100 1720.4650 3383.1463 3534.1540 716.8171 -35.4817 -1070.0701 0.0000 25241.0425 4837.8381 38327.9111 295.5221 33490.0730 38365.0126 299.0846 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 1739.7579 3395.2315 3501.5265 697.1903 -35.4787 -1054.8063 0.0000 25239.6744 4880.2707 38363.3662 298.1141 33483.0955 38404.3356 298.9854 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 1711.0745 3338.1997 3506.8447 730.2778 -35.5733 -1109.7311 0.0000 25258.6289 5000.4422 38400.1634 305.4548 33399.7212 38436.9867 299.6915 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 1768.9385 3321.8640 3523.0911 710.0885 -34.8504 -1076.2602 0.0000 25252.9488 4857.0484 38322.8686 296.6955 33465.8202 38368.3429 300.5565 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 1779.9118 3320.1095 3492.4143 710.2115 -34.8729 -1086.7009 0.0000 25280.8818 4862.5406 38324.4957 297.0310 33461.9552 38363.0999 298.6100 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 1739.1182 3382.5434 3506.7705 700.7136 -34.5234 -1130.2033 0.0000 25278.5935 4897.8546 38340.8670 299.1882 33443.0124 38379.1565 299.0787 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 1766.3375 3321.1610 3519.1639 745.5178 -36.0895 -1123.0889 0.0000 25284.9314 4857.4234 38335.3566 296.7185 33477.9331 38373.3692 299.0230 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 1807.3941 3272.3254 3515.3060 697.9023 -35.5795 -1087.4299 0.0000 25281.6274 4844.6347 38296.1804 295.9372 33451.5457 38332.9877 298.3780 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 1789.5718 3296.9518 3495.2391 710.9947 -35.2087 -1133.9071 0.0000 25290.5475 4917.4400 38331.6291 300.3846 33414.1891 38369.0402 298.5428 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: 2016.27, 0.0128482/step Wall: 2031.05, 0.0129437/step, 1.24403 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 156000 1721.1458 3340.9857 3526.4228 693.6948 -35.2100 -1084.0392 0.0000 25247.1773 4859.4053 38269.5825 296.8395 33410.1772 38311.4141 297.4245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156100 0 0 0 0 0 0 0 0 0 GPRESSURE: 156100 0 0 0 0 0 0 0 0 0 PRESSAVG: 156100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 156100 0 0 0 0 0 0 0 0 0 ENERGY: 156100 1796.1957 3359.2760 3525.1927 700.0242 -36.0311 -1110.8423 0.0000 25258.8313 4817.5104 38310.1568 294.2803 33492.6464 38346.4501 297.6331 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 1787.3070 3335.0314 3491.0222 674.2480 -35.9050 -1120.9884 0.0000 25275.3528 4950.4215 38356.4895 302.3993 33406.0679 38395.5164 298.0749 LDB: ============= START OF LOAD BALANCING ============== 2035.01 LDB: ============== END OF LOAD BALANCING =============== 2035.01 LDB: =============== DONE WITH MIGRATION ================ 2035.01 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 1770.7458 3297.4706 3495.6603 738.8080 -36.9956 -1052.9830 0.0000 25263.9438 4903.7050 38380.3548 299.5456 33476.6498 38421.8049 299.9505 LDB: ============= START OF LOAD BALANCING ============== 2036.32 LDB: ============== END OF LOAD BALANCING =============== 2036.32 LDB: =============== DONE WITH MIGRATION ================ 2036.32 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 1791.8861 3359.7056 3467.6820 715.1558 -36.8864 -1134.0136 0.0000 25270.4560 4949.0942 38383.0797 302.3182 33433.9855 38428.2179 301.7968 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 1735.3843 3299.4937 3481.3707 728.4462 -36.3341 -1065.7254 0.0000 25238.4910 4998.3614 38379.4878 305.3277 33381.1264 38418.1914 302.2691 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 1766.8245 3325.1170 3480.9694 696.3851 -36.1233 -1055.5729 0.0000 25269.3559 4964.6098 38411.5654 303.2660 33446.9556 38453.7070 301.5402 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 1742.8578 3371.3812 3485.1515 716.7102 -35.8916 -1065.3789 0.0000 25259.0282 4896.5705 38370.4289 299.1098 33473.8584 38405.1092 300.8560 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 1772.9936 3243.1170 3496.4508 719.8454 -36.2844 -1097.2007 0.0000 25266.0120 4905.9441 38270.8778 299.6824 33364.9337 38311.0312 299.1451 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 1722.2964 3300.0755 3510.7193 724.7898 -36.0042 -1085.7555 0.0000 25280.2624 4848.7280 38265.1118 296.1873 33416.3837 38302.1573 297.3945 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: 2029.13, 0.0128612/step Wall: 2044, 0.0129553/step, 1.24155 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 157000 1787.4196 3314.2252 3489.6255 694.0172 -36.1389 -1066.9408 0.0000 25268.2449 4828.3467 38278.7994 294.9423 33450.4527 38316.0181 298.7297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 157100 0 0 0 0 0 0 0 0 0 GPRESSURE: 157100 0 0 0 0 0 0 0 0 0 PRESSAVG: 157100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 157100 0 0 0 0 0 0 0 0 0 ENERGY: 157100 1816.3871 3278.5279 3499.3098 727.6464 -36.7848 -1061.2010 0.0000 25253.3021 4844.6093 38321.7968 295.9357 33477.1875 38363.1336 299.4463 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 1774.6705 3342.6924 3471.4065 686.8579 -36.5040 -1088.0482 0.0000 25274.0929 4861.5713 38286.7394 296.9718 33425.1680 38330.2023 298.4710 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 1729.1670 3349.6023 3459.9680 709.9412 -37.1172 -1077.2900 0.0000 25262.8703 4909.9484 38307.0900 299.9270 33397.1416 38347.3556 299.2879 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 1779.9828 3335.4360 3494.1426 693.3203 -36.8009 -1133.4457 0.0000 25294.9480 4866.4348 38294.0180 297.2689 33427.5833 38333.2060 299.4303 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 1738.8995 3391.1364 3473.4903 725.1205 -37.0225 -1124.1047 0.0000 25284.5940 4919.1092 38371.2227 300.4866 33452.1136 38413.0911 300.1423 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 1799.1322 3274.5013 3505.6645 702.1950 -36.3076 -1041.7898 0.0000 25270.3878 4868.8855 38342.6689 297.4186 33473.7834 38382.0084 300.2696 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 1755.7787 3338.5944 3499.3438 719.2874 -37.1611 -1149.2994 0.0000 25284.3074 4909.4962 38320.3473 299.8994 33410.8511 38365.9669 300.4096 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 1809.4291 3273.2470 3494.6018 727.0213 -37.0251 -1044.5339 0.0000 25251.7455 4901.3257 38375.8114 299.4003 33474.4858 38412.3416 299.2846 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 1747.3723 3350.1014 3497.7616 707.9605 -37.5428 -1128.6942 0.0000 25260.7330 4976.2932 38373.9851 303.9797 33397.6919 38418.7970 299.9049 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: 2041.97, 0.0128387/step Wall: 2056.94, 0.0129325/step, 1.23577 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 158000 1749.3091 3331.4394 3503.4214 715.4741 -37.8393 -1075.4721 0.0000 25277.6517 4919.9432 38383.9274 300.5375 33463.9842 38423.8646 300.4069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 158100 0 0 0 0 0 0 0 0 0 GPRESSURE: 158100 0 0 0 0 0 0 0 0 0 PRESSAVG: 158100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 158100 0 0 0 0 0 0 0 0 0 ENERGY: 158100 1702.0909 3368.3966 3499.0917 730.9417 -37.3596 -1070.7442 0.0000 25240.5251 4969.2126 38402.1548 303.5472 33432.9422 38444.0446 299.8210 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 1713.6216 3401.1376 3479.9256 715.7858 -37.6219 -1113.1426 0.0000 25242.7786 4953.7274 38356.2121 302.6012 33402.4847 38400.4424 302.4081 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 1729.8300 3334.0257 3516.7228 718.4633 -37.3557 -1108.7858 0.0000 25270.1574 4917.6802 38340.7377 300.3993 33423.0575 38381.9870 302.7988 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 1754.9319 3332.9827 3490.4458 668.3604 -38.1508 -1110.0153 0.0000 25282.4240 4931.5060 38312.4849 301.2438 33380.9789 38349.9163 299.5702 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 1738.8098 3337.4863 3502.7490 713.9915 -36.7555 -1113.7789 0.0000 25268.1225 4908.2812 38318.9059 299.8251 33410.6247 38361.4132 299.1077 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 1750.0233 3321.2204 3532.3448 687.6037 -36.0080 -1089.2413 0.0000 25236.3909 4892.8731 38295.2069 298.8839 33402.3338 38332.9082 299.8688 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 1771.2597 3335.1036 3506.0497 707.0377 -36.4099 -1105.9650 0.0000 25252.4474 4977.7021 38407.2252 304.0657 33429.5231 38443.4987 299.9904 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 1730.4686 3350.3301 3489.2987 697.5371 -36.5165 -1061.6861 0.0000 25236.5026 4955.7293 38361.6638 302.7235 33405.9344 38399.9427 301.6541 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 1766.3814 3330.0903 3498.6111 709.8618 -36.1863 -1079.3687 0.0000 25229.3004 4895.4968 38314.1867 299.0442 33418.6899 38355.2655 300.8885 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: 2054.82, 0.0128479/step Wall: 2069.88, 0.01294/step, 1.23289 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 159000 1689.7058 3329.4146 3502.5651 718.4585 -37.3839 -1072.0762 0.0000 25235.5874 4899.8164 38266.0876 299.3081 33366.2713 38312.3124 298.2177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 159100 0 0 0 0 0 0 0 0 0 GPRESSURE: 159100 0 0 0 0 0 0 0 0 0 PRESSAVG: 159100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 159100 0 0 0 0 0 0 0 0 0 ENERGY: 159100 1703.3785 3318.4929 3466.6763 716.9608 -37.8834 -1068.5561 0.0000 25259.3725 4937.2415 38295.6831 301.5942 33358.4415 38343.8694 298.1723 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 1748.9271 3324.1620 3488.0267 707.9801 -37.7422 -1097.5149 0.0000 25252.2723 4950.6872 38336.7984 302.4155 33386.1112 38373.5495 298.8537 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 1795.9273 3332.5076 3465.3459 719.6605 -37.0410 -1075.1891 0.0000 25244.8387 4932.2624 38378.3125 301.2900 33446.0501 38414.2887 300.8086 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 1750.0754 3264.1495 3477.9381 733.8757 -36.8466 -1008.4979 0.0000 25245.7996 4914.1362 38340.6299 300.1828 33426.4937 38382.0042 301.0148 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 1782.5772 3373.4557 3474.5969 692.2503 -37.7539 -1104.4630 0.0000 25237.3451 4885.3869 38303.3951 298.4266 33418.0083 38343.5482 299.4834 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 1756.1421 3349.0544 3465.1181 695.5039 -37.5548 -1095.1725 0.0000 25254.5570 4923.5529 38311.2012 300.7580 33387.6483 38351.7268 299.6699 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 1732.1810 3370.6878 3455.4319 732.3603 -36.7557 -1119.9218 0.0000 25238.7393 4876.0869 38248.8097 297.8585 33372.7228 38288.5649 298.6730 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 1743.7296 3330.2035 3500.8850 708.6162 -36.1720 -1090.2239 0.0000 25232.3365 4859.7353 38249.1102 296.8597 33389.3749 38288.1859 298.3759 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 1712.4610 3324.3001 3518.1660 712.7367 -36.2057 -1075.4924 0.0000 25223.7760 4875.0509 38254.7925 297.7952 33379.7416 38297.4347 297.0924 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: 2067.66, 0.0128422/step Wall: 2082.81, 0.0129362/step, 1.22894 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160000 1746.3746 3337.2326 3523.5024 707.7443 -35.4404 -1096.7950 0.0000 25218.1731 4870.7080 38271.4996 297.5300 33400.7916 38313.6560 298.1829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160100 0 0 0 0 0 0 0 0 0 GPRESSURE: 160100 0 0 0 0 0 0 0 0 0 PRESSAVG: 160100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160100 0 0 0 0 0 0 0 0 0 ENERGY: 160100 1702.4195 3269.2204 3522.1200 720.4452 -35.3948 -1110.2647 0.0000 25257.1920 4982.2473 38307.9848 304.3434 33325.7375 38350.3440 296.5914 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 1751.7105 3298.6727 3506.3435 712.1064 -36.6837 -1097.5672 0.0000 25248.1482 4980.5749 38363.3053 304.2412 33382.7304 38402.6450 300.4022 LDB: ============= START OF LOAD BALANCING ============== 2086.77 LDB: ============== END OF LOAD BALANCING =============== 2086.77 LDB: =============== DONE WITH MIGRATION ================ 2086.77 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 1736.0574 3297.6838 3536.8840 743.8670 -36.4595 -1079.9741 0.0000 25252.0199 4978.8649 38428.9434 304.1368 33450.0785 38468.7721 303.5774 LDB: ============= START OF LOAD BALANCING ============== 2088.09 LDB: ============== END OF LOAD BALANCING =============== 2088.09 LDB: =============== DONE WITH MIGRATION ================ 2088.09 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 1715.7373 3353.8885 3516.1212 703.4751 -35.8498 -1112.8460 0.0000 25256.4723 4989.8860 38386.8846 304.8100 33396.9986 38432.1183 301.9897 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 1700.2926 3351.9431 3520.5299 686.8431 -36.1172 -1108.4566 0.0000 25268.3350 4934.6232 38317.9932 301.4342 33383.3700 38356.1850 300.8815 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 1737.1291 3365.6148 3478.7779 685.2861 -36.3452 -1092.6637 0.0000 25271.5926 4926.5149 38335.9064 300.9390 33409.3915 38377.5892 299.1834 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 1835.1973 3301.6891 3504.9990 668.8677 -37.6766 -1078.9884 0.0000 25287.3116 4852.5245 38333.9241 296.4192 33481.3997 38368.5204 299.9903 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 1748.9400 3310.0151 3477.6973 684.8917 -37.5497 -1108.8503 0.0000 25293.7826 4920.1022 38289.0287 300.5472 33368.9265 38333.3860 298.6666 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 1763.4629 3228.2600 3467.7754 734.2733 -37.0257 -1106.5798 0.0000 25285.3792 4966.1570 38301.7022 303.3605 33335.5452 38342.5424 298.1723 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: 2080.55, 0.0128853/step Wall: 2095.79, 0.0129789/step, 1.22939 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 161000 1768.4277 3237.5600 3503.5434 715.5974 -37.4115 -1036.9684 0.0000 25250.7159 4866.4931 38267.9578 297.2725 33401.4646 38311.7244 297.5600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161100 0 0 0 0 0 0 0 0 0 GPRESSURE: 161100 0 0 0 0 0 0 0 0 0 PRESSAVG: 161100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 161100 0 0 0 0 0 0 0 0 0 ENERGY: 161100 1821.5476 3252.7011 3522.6132 729.0726 -37.4628 -1070.7508 0.0000 25241.4557 4898.2032 38357.3798 299.2095 33459.1767 38395.2758 300.0473 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 1807.0376 3351.9636 3507.5384 702.6651 -37.2698 -1092.2891 0.0000 25257.0594 4885.7927 38382.4979 298.4514 33496.7051 38422.0511 301.5253 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 1781.8608 3358.5302 3509.8705 698.2072 -36.8525 -1099.8321 0.0000 25244.1860 4892.5407 38348.5107 298.8636 33455.9701 38390.0369 301.7012 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 1740.1177 3382.3757 3503.6023 712.9805 -37.7549 -1086.2545 0.0000 25251.5826 4918.4616 38385.1109 300.4470 33466.6494 38425.1735 300.9703 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 1803.2647 3306.0685 3485.2794 673.3901 -37.9504 -1104.4214 0.0000 25282.8465 4867.9966 38276.4740 297.3643 33408.4774 38313.3622 299.7197 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 1836.2417 3287.1730 3489.0456 709.9007 -36.5516 -1082.5616 0.0000 25264.2707 4778.0788 38245.5974 291.8716 33467.5185 38286.6065 297.0084 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 1710.7193 3359.1211 3493.2306 709.5310 -37.6981 -1116.3811 0.0000 25265.9920 4902.3408 38286.8556 299.4623 33384.5148 38326.2647 297.7973 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 1744.8425 3314.2202 3486.2755 704.8918 -37.0162 -1105.1024 0.0000 25285.5340 4923.0809 38316.7264 300.7292 33393.6455 38352.9129 297.7932 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 1767.0202 3301.5002 3493.1328 672.0728 -37.0198 -1104.8898 0.0000 25295.4609 4874.4441 38261.7214 297.7582 33387.2773 38300.5939 297.8241 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: 2093.42, 0.0128684/step Wall: 2108.76, 0.012963/step, 1.22428 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 162000 1756.8364 3282.3827 3496.9308 726.9720 -36.6790 -1103.1478 0.0000 25259.6232 4916.3015 38299.2198 300.3151 33382.9183 38338.6375 298.8434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 162100 0 0 0 0 0 0 0 0 0 GPRESSURE: 162100 0 0 0 0 0 0 0 0 0 PRESSAVG: 162100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 162100 0 0 0 0 0 0 0 0 0 ENERGY: 162100 1771.2103 3382.9336 3517.4550 694.9796 -37.2577 -1152.3547 0.0000 25280.4072 4849.7792 38307.1525 296.2515 33457.3733 38347.2648 298.6211 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 1777.0252 3272.3114 3494.9207 705.1684 -36.2675 -1068.3868 0.0000 25262.3463 4791.1951 38198.3128 292.6729 33407.1177 38243.3372 296.8902 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 1706.2062 3323.7109 3488.2842 720.7277 -36.5485 -1123.5729 0.0000 25257.4549 4868.3549 38204.6174 297.3862 33336.2625 38247.6188 294.4456 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 1684.9806 3277.8926 3529.4385 730.6531 -36.1322 -1041.4140 0.0000 25236.1188 4826.6291 38208.1666 294.8374 33381.5375 38249.2688 295.8444 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 1784.3645 3353.2161 3475.2971 695.8323 -37.4268 -1093.5203 0.0000 25279.3454 4850.8849 38307.9932 296.3191 33457.1083 38348.7907 298.0746 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 1685.2539 3270.0604 3502.6313 734.3758 -37.0472 -1096.9657 0.0000 25264.1754 4912.8071 38235.2910 300.1016 33322.4839 38281.0519 298.3064 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 1701.7168 3344.8263 3499.6882 704.6972 -36.5419 -1067.8304 0.0000 25249.3014 4848.9232 38244.7807 296.1992 33395.8575 38281.8987 297.2048 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 1788.0883 3298.5871 3496.9610 703.0488 -35.7713 -1105.2453 0.0000 25244.3624 4975.0598 38365.0908 303.9043 33390.0310 38403.9338 298.3439 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 1772.1226 3378.1955 3496.9997 710.2036 -36.4387 -1108.1358 0.0000 25267.6376 4847.3240 38327.9085 296.1015 33480.5845 38368.4814 299.0525 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: 2106.28, 0.0128635/step Wall: 2121.71, 0.0129554/step, 1.21997 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 163000 1763.3471 3305.5212 3519.4603 738.3693 -36.4217 -1083.6532 0.0000 25275.5474 4923.1735 38405.3437 300.7348 33482.1703 38443.7067 300.7236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 163100 0 0 0 0 0 0 0 0 0 GPRESSURE: 163100 0 0 0 0 0 0 0 0 0 PRESSAVG: 163100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 163100 0 0 0 0 0 0 0 0 0 ENERGY: 163100 1773.1480 3386.8462 3539.2973 709.8996 -36.5691 -1060.2772 0.0000 25250.9919 4913.7480 38477.0848 300.1591 33563.3368 38519.5527 303.1478 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 1710.3787 3341.9534 3515.9580 741.9303 -36.5353 -1103.9726 0.0000 25240.7795 4969.6304 38380.1224 303.5727 33410.4920 38423.6190 301.5952 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 1795.9200 3343.7158 3504.6513 719.3540 -36.7986 -1094.2414 0.0000 25262.2526 4876.5092 38371.3628 297.8843 33494.8536 38411.9669 301.1735 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 1781.4532 3393.3784 3493.3381 684.1793 -35.5243 -1113.8255 0.0000 25261.5442 4938.5700 38403.1135 301.6753 33464.5434 38443.8440 302.3058 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 1765.9953 3355.2324 3466.4078 693.9317 -36.1871 -1112.6000 0.0000 25271.8703 4941.7968 38346.4472 301.8725 33404.6504 38391.3350 301.3410 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 1765.2177 3305.2245 3479.2206 710.3473 -36.4191 -1086.1266 0.0000 25288.5577 4836.1902 38262.2124 295.4214 33426.0222 38297.2153 298.7432 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 1843.1674 3335.7414 3480.8366 713.9053 -35.9765 -1155.3072 0.0000 25281.9407 4901.4738 38365.7816 299.4093 33464.3077 38397.3033 298.6843 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 1809.5813 3370.3009 3488.3028 730.7004 -36.7490 -1056.7189 0.0000 25248.1331 4844.3513 38397.9020 295.9199 33553.5507 38431.0547 302.1435 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 1770.8522 3329.3729 3475.1509 707.5134 -36.9273 -1102.5435 0.0000 25257.8098 4902.8855 38304.1139 299.4955 33401.2284 38344.6136 299.7599 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: 2119.15, 0.012875/step Wall: 2134.68, 0.01297/step, 1.21773 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 164000 1763.7498 3285.5481 3520.9251 741.2406 -35.7018 -1094.9002 0.0000 25247.0624 4871.0393 38298.9632 297.5502 33427.9239 38334.3244 299.5575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 164100 0 0 0 0 0 0 0 0 0 GPRESSURE: 164100 0 0 0 0 0 0 0 0 0 PRESSAVG: 164100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 164100 0 0 0 0 0 0 0 0 0 ENERGY: 164100 1785.6253 3249.4597 3543.5418 734.4791 -35.5160 -1131.9149 0.0000 25262.0601 4862.7539 38270.4891 297.0441 33407.7352 38314.9571 297.9039 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 1724.8477 3325.8349 3479.2185 696.3016 -35.6134 -1113.5297 0.0000 25256.0717 4911.3133 38244.4447 300.0104 33333.1313 38288.8920 296.7007 LDB: ============= START OF LOAD BALANCING ============== 2138.64 LDB: ============== END OF LOAD BALANCING =============== 2138.64 LDB: =============== DONE WITH MIGRATION ================ 2138.64 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 1814.7728 3272.2291 3478.9229 720.2201 -36.8773 -1080.6830 0.0000 25257.0174 4882.0741 38307.6761 298.2243 33425.6020 38346.5509 297.7488 LDB: ============= START OF LOAD BALANCING ============== 2139.96 LDB: ============== END OF LOAD BALANCING =============== 2139.96 LDB: =============== DONE WITH MIGRATION ================ 2139.96 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 1747.1827 3299.1459 3520.9820 715.8460 -35.9171 -1102.3587 0.0000 25248.9634 4924.6915 38318.5355 300.8276 33393.8440 38357.4243 298.2609 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 1721.8033 3278.9626 3496.1805 722.6193 -36.1891 -1113.1733 0.0000 25254.3613 4943.5432 38268.1077 301.9791 33324.5646 38310.1203 299.6893 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 1733.3345 3276.3277 3518.0063 719.9704 -36.4128 -1096.3299 0.0000 25250.8155 4824.3585 38190.0702 294.6987 33365.7117 38231.4278 296.3813 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 1785.2675 3175.4044 3516.2059 748.9217 -36.4606 -1081.6311 0.0000 25250.5065 4834.7510 38192.9653 295.3335 33358.2143 38235.2391 296.0212 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 1754.8941 3263.4091 3487.1778 713.1576 -36.2602 -1079.5719 0.0000 25259.4195 4816.2886 38178.5146 294.2057 33362.2260 38215.0930 294.8483 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 1755.7370 3253.9702 3474.3042 712.4457 -37.3125 -1070.7234 0.0000 25235.4234 4825.9045 38149.7490 294.7931 33323.8445 38182.5309 294.4863 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: 2132.04, 0.0128838/step Wall: 2147.66, 0.0129779/step, 1.21488 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 165000 1733.4263 3344.3041 3498.0118 753.9151 -38.2210 -1089.2846 0.0000 25233.7289 4775.6238 38211.5043 291.7217 33435.8805 38249.5959 295.0795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 165100 0 0 0 0 0 0 0 0 0 GPRESSURE: 165100 0 0 0 0 0 0 0 0 0 PRESSAVG: 165100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 165100 0 0 0 0 0 0 0 0 0 ENERGY: 165100 1713.6868 3289.3391 3474.5524 714.0846 -37.7957 -1063.0192 0.0000 25216.5393 4900.8720 38208.2593 299.3725 33307.3873 38245.8793 295.3228 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 1765.8881 3329.7855 3484.0926 698.2154 -36.6801 -1062.0099 0.0000 25231.9764 4856.3323 38267.6005 296.6518 33411.2682 38307.4840 297.1610 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 1741.9212 3319.1525 3504.5031 736.4461 -36.8824 -1093.5001 0.0000 25243.6712 4804.8089 38220.1205 293.5045 33415.3116 38264.3759 297.6300 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 1737.5892 3305.6382 3480.1027 730.4751 -37.1699 -1091.5988 0.0000 25257.7334 4806.6789 38189.4488 293.6187 33382.7698 38230.0498 295.6988 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 1726.0256 3271.9652 3472.3873 738.8877 -36.8796 -1101.3804 0.0000 25264.5251 4853.8483 38189.3791 296.5001 33335.5309 38233.9687 296.1978 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 1668.8060 3294.8202 3498.4934 729.2921 -35.9770 -1081.4160 0.0000 25231.3973 4907.0914 38212.5075 299.7525 33305.4161 38250.2422 296.2732 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 1716.2748 3300.8014 3517.6442 733.8350 -36.6370 -1078.4077 0.0000 25234.2301 4821.7052 38209.4459 294.5366 33387.7407 38246.1087 296.3768 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 1721.5745 3249.5567 3469.2153 746.6098 -36.9841 -1008.7994 0.0000 25212.1074 4895.0128 38248.2931 299.0146 33353.2803 38287.0957 296.2528 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 1680.0403 3289.6817 3490.0035 706.3075 -37.5753 -1083.6143 0.0000 25260.0254 4840.7637 38145.6325 295.7008 33304.8688 38188.9418 296.1171 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: 2144.91, 0.0128673/step Wall: 2160.62, 0.0129594/step, 1.20955 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 166000 1732.5886 3311.1981 3447.9014 695.7384 -36.5782 -1071.3951 0.0000 25238.3174 4864.8518 38182.6224 297.1722 33317.7706 38226.5066 295.2992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166100 0 0 0 0 0 0 0 0 0 GPRESSURE: 166100 0 0 0 0 0 0 0 0 0 PRESSAVG: 166100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 166100 0 0 0 0 0 0 0 0 0 ENERGY: 166100 1765.7655 3317.7356 3483.1250 737.8981 -36.4616 -1128.6524 0.0000 25224.8514 4870.4533 38234.7150 297.5144 33364.2617 38269.1836 296.8988 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 1701.8577 3358.5946 3490.8679 738.4171 -36.6752 -1104.6367 0.0000 25231.8227 4939.6037 38319.8519 301.7385 33380.2481 38360.6800 298.9147 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 1688.0137 3297.7668 3504.6784 736.5123 -37.7550 -1093.1403 0.0000 25230.5657 4944.3587 38271.0004 302.0289 33326.6417 38311.3517 298.7349 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 1730.2545 3308.0948 3506.7834 688.1591 -36.5505 -1077.1687 0.0000 25252.9224 4924.0234 38296.5184 300.7868 33372.4950 38333.4114 300.1321 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 1713.5361 3279.2707 3519.7228 743.9324 -36.4152 -1081.1136 0.0000 25242.0355 4917.7374 38298.7060 300.4028 33380.9686 38338.3464 299.2424 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 1756.2879 3327.7512 3523.3905 731.4677 -36.2248 -1096.6943 0.0000 25230.2157 4923.6597 38359.8535 300.7645 33436.1938 38401.5209 299.3918 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 1788.2529 3356.6621 3532.4727 674.3985 -36.1708 -1065.2787 0.0000 25233.9235 4923.9266 38408.1868 300.7808 33484.2603 38448.8371 300.3941 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 1759.8571 3299.6516 3542.9371 773.7276 -36.4905 -1086.2274 0.0000 25259.9885 4815.8927 38329.3366 294.1815 33513.4440 38362.7972 300.2265 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 1769.6186 3304.9937 3456.5765 700.4627 -37.1085 -1101.5913 0.0000 25265.4386 4969.7701 38328.1605 303.5812 33358.3904 38365.7880 300.4585 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: 2157.76, 0.012855/step Wall: 2173.57, 0.0129477/step, 1.20486 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 167000 1735.9422 3347.5973 3459.8510 703.9923 -36.5302 -1090.7345 0.0000 25230.5327 4930.1423 38280.7931 301.1605 33350.6508 38323.8054 299.8825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 167100 0 0 0 0 0 0 0 0 0 GPRESSURE: 167100 0 0 0 0 0 0 0 0 0 PRESSAVG: 167100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 167100 0 0 0 0 0 0 0 0 0 ENERGY: 167100 1763.2389 3285.3531 3489.1644 732.5541 -36.6830 -1070.7354 0.0000 25256.0432 4891.2599 38310.1952 298.7854 33418.9352 38350.0880 299.2686 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 1737.7692 3313.9387 3545.5777 740.6504 -35.8509 -1064.1428 0.0000 25260.6257 4842.5713 38341.1392 295.8112 33498.5679 38377.4715 298.4794 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 1758.5482 3409.0122 3512.4122 679.1572 -36.0923 -1057.7500 0.0000 25228.8323 4827.0859 38321.2056 294.8653 33494.1198 38366.0247 299.3342 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 1812.4918 3299.6722 3493.9230 720.5587 -36.0169 -1097.7576 0.0000 25231.8428 4937.4170 38362.1310 301.6049 33424.7140 38399.9712 299.6282 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 1720.9429 3347.3686 3480.0750 718.6076 -35.9549 -1099.5158 0.0000 25243.9332 4917.2769 38292.7335 300.3746 33375.4567 38337.0813 301.0627 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 1694.7050 3344.5804 3532.1049 712.0762 -35.7780 -1080.9283 0.0000 25237.7308 4978.5942 38383.0854 304.1202 33404.4911 38420.0752 299.5860 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 1801.6968 3301.5097 3524.8949 712.4833 -35.9470 -1085.0640 0.0000 25262.2021 4902.8267 38384.6024 299.4919 33481.7757 38420.7179 300.5941 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 1747.8610 3274.8189 3477.8296 729.6542 -35.1052 -1077.5234 0.0000 25244.0362 5000.0111 38361.5824 305.4285 33361.5713 38407.0134 301.2389 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 1796.0474 3410.4277 3464.5807 706.1499 -36.2732 -1121.5278 0.0000 25251.9691 4851.0481 38322.4219 296.3290 33471.3738 38360.2932 299.6409 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: 2170.62, 0.0128567/step Wall: 2186.52, 0.0129493/step, 1.20141 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 168000 1778.5155 3316.4408 3478.2667 696.4379 -35.5875 -1070.8550 0.0000 25238.7526 4921.8701 38323.8410 300.6552 33401.9709 38365.3948 299.7959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 168100 0 0 0 0 0 0 0 0 0 GPRESSURE: 168100 0 0 0 0 0 0 0 0 0 PRESSAVG: 168100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 168100 0 0 0 0 0 0 0 0 0 ENERGY: 168100 1746.5504 3349.0607 3442.6373 700.4959 -35.8900 -1112.3025 0.0000 25254.3139 4988.8189 38333.6847 304.7448 33344.8657 38379.0265 301.0205 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 1794.0935 3259.9625 3506.8356 723.1934 -36.9148 -1091.6889 0.0000 25229.4148 4884.6788 38269.5748 298.3834 33384.8961 38308.4869 299.8028 LDB: ============= START OF LOAD BALANCING ============== 2190.48 LDB: ============== END OF LOAD BALANCING =============== 2190.48 LDB: =============== DONE WITH MIGRATION ================ 2190.48 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 1774.0294 3258.7843 3542.3213 719.0374 -36.7286 -1113.2553 0.0000 25219.8201 4892.1487 38256.1572 298.8397 33364.0085 38296.4571 297.8427 LDB: ============= START OF LOAD BALANCING ============== 2191.8 LDB: ============== END OF LOAD BALANCING =============== 2191.8 LDB: =============== DONE WITH MIGRATION ================ 2191.8 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 1754.9242 3239.9611 3532.8166 732.4863 -35.1613 -1107.4182 0.0000 25233.0105 4915.5441 38266.1633 300.2688 33350.6192 38307.7626 297.2851 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 1771.2212 3318.6581 3516.8610 729.1251 -35.6646 -1091.5168 0.0000 25232.6497 4930.8224 38372.1562 301.2021 33441.3338 38414.5732 300.2861 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 1811.2839 3362.8410 3488.4430 732.5833 -36.4549 -1114.7295 0.0000 25234.2656 4951.2581 38429.4905 302.4504 33478.2324 38467.1125 302.7533 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 1793.6720 3372.2598 3487.8969 688.6955 -36.6046 -1066.6399 0.0000 25220.9205 4891.2088 38351.4090 298.7823 33460.2003 38392.6668 302.6489 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 1833.7344 3289.5701 3524.7946 700.2336 -35.6379 -1107.3912 0.0000 25244.3659 4922.0508 38371.7204 300.6663 33449.6695 38409.6533 300.9879 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 1820.0825 3340.6774 3504.1423 729.0406 -36.1614 -1096.8756 0.0000 25220.9338 4948.7197 38430.5593 302.2953 33481.8395 38474.2742 301.8979 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: 2183.5, 0.0128877/step Wall: 2199.51, 0.0129913/step, 1.2017 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 169000 1801.9521 3326.6828 3500.9592 692.0425 -35.8724 -1096.3839 0.0000 25235.3302 4934.0093 38358.7197 301.3968 33424.7104 38398.1768 302.2296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 169100 0 0 0 0 0 0 0 0 0 GPRESSURE: 169100 0 0 0 0 0 0 0 0 0 PRESSAVG: 169100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 169100 0 0 0 0 0 0 0 0 0 ENERGY: 169100 1783.0067 3286.2430 3487.1073 763.2976 -36.4031 -1096.0614 0.0000 25232.2520 4923.3943 38342.8364 300.7483 33419.4421 38386.3057 299.9203 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 1821.7271 3331.7863 3520.2273 726.5691 -37.0489 -1101.5085 0.0000 25247.9404 4877.4249 38387.1179 297.9403 33509.6929 38426.3328 300.9312 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 1811.7694 3255.9386 3494.1700 690.5512 -36.6879 -1073.7456 0.0000 25236.7804 4944.2214 38322.9976 302.0206 33378.7762 38366.5206 301.5266 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 1829.9789 3356.4898 3491.1635 709.7284 -34.9020 -1116.8809 0.0000 25249.2444 4918.9351 38403.7573 300.4759 33484.8222 38446.7177 299.9321 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 1776.5524 3276.4965 3524.1235 687.4533 -36.0959 -1057.9592 0.0000 25225.7011 4975.9604 38372.2321 303.9594 33396.2717 38416.6865 300.6582 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 1807.9451 3341.9710 3557.3741 678.5590 -35.7846 -1097.2797 0.0000 25229.9157 4930.0900 38412.7906 301.1573 33482.7006 38448.9828 301.6294 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 1776.0046 3315.8123 3513.1852 723.1246 -36.3480 -1075.9150 0.0000 25233.4616 4920.9977 38370.3229 300.6019 33449.3253 38411.4774 302.3872 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 1722.1741 3360.9830 3502.9176 696.9678 -36.1706 -1109.3146 0.0000 25242.4280 4906.5288 38286.5140 299.7181 33379.9853 38329.5400 300.6748 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 1795.1870 3261.6534 3488.2042 710.5954 -37.6907 -1110.1360 0.0000 25237.3906 4916.5928 38261.7966 300.3329 33345.2038 38301.4805 298.6884 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: 2196.36, 0.0128524/step Wall: 2212.45, 0.012945/step, 1.19382 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170000 1702.8239 3305.0175 3525.0851 724.1322 -37.0125 -1108.1972 0.0000 25222.7271 4929.5677 38264.1438 301.1254 33334.5761 38304.3486 297.7820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170100 0 0 0 0 0 0 0 0 0 GPRESSURE: 170100 0 0 0 0 0 0 0 0 0 PRESSAVG: 170100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 170100 0 0 0 0 0 0 0 0 0 ENERGY: 170100 1770.6069 3327.4763 3531.4373 716.5690 -36.7666 -1060.7097 0.0000 25195.6681 4855.4099 38299.6912 296.5955 33444.2813 38337.4773 300.6322 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 1807.0397 3331.2031 3500.0348 705.3660 -38.1507 -1078.1234 0.0000 25210.0025 4920.1013 38357.4733 300.5472 33437.3720 38397.9242 300.0717 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 1751.1659 3407.6337 3469.1208 683.1068 -36.6490 -1064.5548 0.0000 25205.9571 4892.8739 38308.6543 298.8840 33415.7805 38351.4074 299.5842 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 1790.7197 3332.5886 3467.7505 742.0471 -36.2190 -1111.3570 0.0000 25243.7401 4849.9227 38279.1927 296.2603 33429.2700 38316.3307 297.6499 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 1744.5781 3321.9641 3521.7507 712.6731 -35.4308 -1097.8861 0.0000 25256.5669 4876.8011 38301.0170 297.9022 33424.2159 38342.9356 297.9263 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 1750.3403 3320.1782 3517.3117 705.2523 -36.5478 -1058.4720 0.0000 25230.9551 4825.5341 38254.5519 294.7705 33429.0178 38294.7073 297.4506 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 1775.8172 3292.8607 3539.0672 689.4760 -36.0818 -1089.9308 0.0000 25226.0286 4857.7128 38254.9500 296.7361 33397.2371 38290.8901 298.1732 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 1759.1479 3277.7951 3513.4525 717.4745 -36.1685 -1107.2713 0.0000 25244.9437 4891.4437 38260.8176 298.7966 33369.3739 38298.8194 298.6235 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 1812.3641 3233.5179 3553.5015 725.7929 -36.0076 -1114.5513 0.0000 25260.7381 4899.8916 38335.2472 299.3126 33435.3556 38374.4542 298.3816 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: 2209.21, 0.0128564/step Wall: 2225.4, 0.0129482/step, 1.19051 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 171000 1753.6244 3396.8368 3513.2462 703.4263 -36.2699 -1106.0438 0.0000 25243.2571 4892.0279 38360.1049 298.8323 33468.0770 38397.8823 300.9051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171100 0 0 0 0 0 0 0 0 0 GPRESSURE: 171100 0 0 0 0 0 0 0 0 0 PRESSAVG: 171100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 171100 0 0 0 0 0 0 0 0 0 ENERGY: 171100 1779.7040 3322.9477 3511.5395 744.7030 -35.9474 -1109.9222 0.0000 25214.3959 4928.5237 38355.9442 301.0617 33427.4205 38398.1071 301.0212 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 1792.9038 3353.2599 3543.4998 719.7861 -37.6710 -1120.6483 0.0000 25236.8147 4854.2314 38342.1764 296.5235 33487.9450 38378.9794 299.4196 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 1764.9475 3299.0840 3516.4285 723.5862 -37.7055 -1069.5599 0.0000 25227.7663 4948.2899 38372.8369 302.2691 33424.5471 38415.4528 300.9286 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 1718.5431 3357.3084 3499.3336 694.8545 -37.3745 -1057.0765 0.0000 25239.7520 4962.1808 38377.5213 303.1176 33415.3405 38421.6912 302.7953 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 1743.8905 3363.9285 3515.4536 692.0682 -36.4946 -1063.8692 0.0000 25223.3189 4886.4717 38324.7676 298.4929 33438.2960 38365.9400 301.9070 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 1709.5410 3332.2014 3491.5047 720.3840 -37.1651 -1017.9119 0.0000 25218.5323 4896.1117 38313.1981 299.0818 33417.0864 38354.8504 298.4936 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 1778.6259 3316.1950 3517.6631 714.4719 -36.7903 -1096.3860 0.0000 25243.4453 4949.3502 38386.5750 302.3339 33437.2248 38424.7954 300.6847 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 1720.8851 3334.2439 3500.7451 721.6783 -37.3918 -1083.9046 0.0000 25235.2698 5020.7325 38412.2583 306.6943 33391.5258 38455.2793 301.9516 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 1757.2773 3348.8389 3528.4836 695.7420 -36.7200 -1088.1229 0.0000 25245.2181 4965.6405 38416.3575 303.3290 33450.7170 38460.6642 304.1914 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: 2222.07, 0.0128609/step Wall: 2238.35, 0.0129533/step, 1.18738 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 172000 1742.8085 3342.2136 3512.8623 668.4260 -36.6310 -1076.3602 0.0000 25245.2049 4906.3384 38304.8625 299.7065 33398.5241 38344.6735 300.6840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 172100 0 0 0 0 0 0 0 0 0 GPRESSURE: 172100 0 0 0 0 0 0 0 0 0 PRESSAVG: 172100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 172100 0 0 0 0 0 0 0 0 0 ENERGY: 172100 1731.1310 3320.8676 3532.2216 724.1195 -37.6395 -1132.9997 0.0000 25257.8122 4889.5356 38285.0484 298.6800 33395.5128 38327.9348 298.9122 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 1750.2564 3361.2993 3512.6534 695.6504 -38.0257 -1060.5386 0.0000 25233.2669 4826.8923 38281.4546 294.8534 33454.5623 38317.6463 298.8097 LDB: ============= START OF LOAD BALANCING ============== 2242.32 LDB: ============== END OF LOAD BALANCING =============== 2242.32 LDB: =============== DONE WITH MIGRATION ================ 2242.32 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 1741.3639 3295.3326 3516.7489 733.3188 -37.0907 -1087.1783 0.0000 25246.1774 4914.9024 38323.5750 300.2296 33408.6725 38365.5214 298.0119 LDB: ============= START OF LOAD BALANCING ============== 2243.64 LDB: ============== END OF LOAD BALANCING =============== 2243.64 LDB: =============== DONE WITH MIGRATION ================ 2243.64 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 1773.1346 3324.0779 3482.7451 696.6060 -37.4242 -1134.9254 0.0000 25237.6858 4862.6435 38204.5433 297.0373 33341.8998 38243.4523 299.8539 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 1751.7104 3293.1840 3485.5180 712.0342 -36.6838 -1054.5867 0.0000 25233.7252 4813.3952 38198.2965 294.0290 33384.9014 38236.9521 296.1687 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 1754.6364 3395.6389 3476.1484 687.5910 -36.6098 -1089.6975 0.0000 25227.2292 4800.7165 38215.6531 293.2545 33414.9366 38253.5433 295.9419 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 1771.1371 3354.0419 3499.2521 687.4543 -36.5122 -1066.2134 0.0000 25223.4778 4869.9159 38302.5535 297.4816 33432.6376 38339.5608 297.5062 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 1730.6909 3357.6246 3489.2836 745.4947 -37.0365 -1064.1034 0.0000 25211.0980 4938.8382 38371.8900 301.6917 33433.0518 38409.6582 301.1010 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 1753.2686 3348.9457 3499.9436 722.6128 -36.7045 -1041.8907 0.0000 25214.9985 4899.6012 38360.7753 299.2949 33461.1741 38400.6179 301.5782 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: 2234.96, 0.0128901/step Wall: 2251.33, 0.0129817/step, 1.18638 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 173000 1775.5946 3314.2825 3522.3303 733.2896 -37.1687 -1057.2606 0.0000 25222.8369 4931.9392 38405.8438 301.2703 33473.9045 38445.4995 301.4458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 173100 0 0 0 0 0 0 0 0 0 GPRESSURE: 173100 0 0 0 0 0 0 0 0 0 PRESSAVG: 173100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 173100 0 0 0 0 0 0 0 0 0 ENERGY: 173100 1796.8458 3377.0352 3473.4480 737.0950 -36.9355 -1101.3270 0.0000 25250.9025 4882.4842 38379.5483 298.2493 33497.0641 38421.1904 301.4781 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 1739.2053 3334.9503 3516.0856 724.9542 -35.3801 -1053.1337 0.0000 25236.4860 4924.2052 38387.3729 300.7979 33463.1677 38428.0284 301.4058 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 1765.1531 3381.0145 3472.2651 702.0964 -35.6839 -1123.3507 0.0000 25260.2434 4890.7933 38312.5312 298.7569 33421.7379 38356.7256 300.5642 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 1774.2210 3322.0103 3483.6605 711.4819 -35.2889 -1050.8832 0.0000 25222.7171 4847.1021 38275.0208 296.0880 33427.9187 38313.1359 299.3344 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 1724.4909 3332.7832 3488.9195 718.8087 -33.5517 -1035.1480 0.0000 25219.2404 4885.6296 38301.1726 298.4415 33415.5430 38343.2777 298.8152 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 1727.9883 3354.6952 3495.7860 706.1261 -34.8104 -1082.0890 0.0000 25225.4760 4926.2528 38319.4250 300.9229 33393.1722 38356.0756 298.9356 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 1777.5924 3329.9016 3466.4054 711.8494 -35.1623 -1066.4641 0.0000 25242.0692 4913.4210 38339.6126 300.1391 33426.1916 38376.5903 299.7913 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 1762.7674 3393.9249 3479.6699 696.0995 -35.6773 -1104.4141 0.0000 25235.5989 4940.6137 38368.5829 301.8002 33427.9692 38407.8817 301.4971 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 1806.0781 3368.2687 3486.3244 709.1541 -36.0234 -1051.1619 0.0000 25199.7254 4867.4670 38349.8325 297.3320 33482.3655 38389.7757 300.5000 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: 2247.83, 0.0128656/step Wall: 2264.29, 0.0129551/step, 1.18035 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 174000 1762.4531 3288.5989 3506.9581 721.8384 -34.9557 -1100.4657 0.0000 25240.1078 4904.0253 38288.5603 299.5652 33384.5349 38330.1505 298.9769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174100 0 0 0 0 0 0 0 0 0 GPRESSURE: 174100 0 0 0 0 0 0 0 0 0 PRESSAVG: 174100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 174100 0 0 0 0 0 0 0 0 0 ENERGY: 174100 1777.3157 3363.4043 3501.0753 709.9771 -36.2297 -1091.1198 0.0000 25232.6917 4823.8681 38280.9827 294.6687 33457.1146 38324.2709 298.7396 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 1791.4030 3280.8156 3497.6913 691.0170 -36.2201 -1068.2015 0.0000 25247.7591 4754.7102 38158.9747 290.4442 33404.2645 38198.4755 296.8401 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 1697.5451 3385.5464 3491.4183 728.6194 -36.3004 -1061.1634 0.0000 25243.5105 4832.9828 38282.1588 295.2255 33449.1760 38321.8458 296.3275 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 1771.5966 3315.2175 3469.2728 725.9938 -37.0106 -1084.1664 0.0000 25227.3412 4856.5515 38244.7964 296.6652 33388.2449 38285.1708 298.0988 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 1751.9452 3358.9806 3481.9848 704.9739 -36.4171 -1070.9311 0.0000 25229.4191 4901.0349 38320.9904 299.3825 33419.9555 38360.2025 296.6834 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 1732.0082 3253.0968 3547.9832 729.9067 -35.8541 -1043.3083 0.0000 25220.7745 4875.7531 38280.3602 297.8381 33404.6071 38323.5612 298.0826 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 1734.1287 3264.8804 3502.2495 748.8311 -36.9580 -1084.0332 0.0000 25226.1196 4829.6053 38184.8234 295.0192 33355.2181 38219.5856 297.0099 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 1770.7615 3325.9703 3485.9913 701.9254 -37.8165 -1081.0252 0.0000 25213.8493 4852.1975 38231.8537 296.3992 33379.6561 38272.7952 296.3194 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 1777.8101 3335.1773 3468.8439 724.9418 -35.8953 -1097.4187 0.0000 25207.6355 4912.8842 38293.9788 300.1063 33381.0946 38338.1168 299.0034 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: 2260.69, 0.0128641/step Wall: 2277.24, 0.0129514/step, 1.17641 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 175000 1734.6128 3313.3768 3496.6339 720.1399 -37.4367 -1052.3330 0.0000 25216.7502 4882.8103 38274.5544 298.2692 33391.7441 38314.3864 298.4904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175100 0 0 0 0 0 0 0 0 0 GPRESSURE: 175100 0 0 0 0 0 0 0 0 0 PRESSAVG: 175100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 175100 0 0 0 0 0 0 0 0 0 ENERGY: 175100 1732.2030 3397.4120 3477.0394 717.3885 -36.4279 -1173.3881 0.0000 25269.4509 4910.5586 38294.2363 299.9643 33383.6777 38330.9340 299.2515 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 1752.0859 3334.8642 3497.9381 703.6767 -36.2039 -1086.6275 0.0000 25254.0959 4967.9137 38387.7432 303.4678 33419.8294 38427.5190 300.7002 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 1770.3343 3409.8148 3493.9675 696.5603 -37.7389 -1150.4849 0.0000 25267.9392 4864.5583 38314.9507 297.1543 33450.3924 38356.1847 300.3022 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 1758.1833 3337.6254 3507.8892 729.2546 -36.5266 -1143.5754 0.0000 25241.7613 4951.8165 38346.4283 302.4845 33394.6118 38383.2305 300.7034 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 1774.5001 3353.1518 3490.2395 703.1590 -36.4320 -1108.5010 0.0000 25232.4245 4939.1176 38347.6595 301.7088 33408.5419 38390.5634 300.7693 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 1740.9985 3364.9945 3496.2694 729.1067 -35.8262 -1075.5127 0.0000 25237.0517 4877.0086 38334.0905 297.9148 33457.0819 38373.6149 299.2692 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 1759.5767 3319.4610 3516.5965 698.3636 -35.6522 -1095.5757 0.0000 25200.5646 4887.9654 38251.3001 298.5841 33363.3347 38291.3251 299.2228 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 1719.3193 3276.7429 3497.0070 680.6155 -36.2979 -1051.8949 0.0000 25204.4987 4920.0928 38210.0835 300.5467 33289.9907 38252.8731 298.3324 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 1707.9331 3397.4985 3523.0305 720.8891 -36.3119 -1125.7474 0.0000 25224.8049 4886.7577 38298.8545 298.5104 33412.0968 38337.6951 298.5699 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: 2273.56, 0.0128664/step Wall: 2290.19, 0.0129528/step, 1.17294 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 176000 1690.5413 3393.1760 3507.9812 715.2095 -36.9673 -1108.9206 0.0000 25235.7165 4880.4430 38277.1796 298.1246 33396.7367 38317.7319 298.9888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176100 0 0 0 0 0 0 0 0 0 GPRESSURE: 176100 0 0 0 0 0 0 0 0 0 PRESSAVG: 176100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 176100 0 0 0 0 0 0 0 0 0 ENERGY: 176100 1753.5685 3300.8729 3508.1172 710.7786 -35.1770 -1080.1905 0.0000 25240.9576 4895.7634 38294.6907 299.0605 33398.9273 38336.6936 299.7258 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 1771.4189 3373.4859 3502.0682 716.8672 -37.2086 -1110.6708 0.0000 25238.7008 4894.5716 38349.2331 298.9877 33454.6616 38388.0869 302.0511 LDB: ============= START OF LOAD BALANCING ============== 2294.15 LDB: ============== END OF LOAD BALANCING =============== 2294.15 LDB: =============== DONE WITH MIGRATION ================ 2294.15 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 1766.2962 3373.4976 3534.1810 719.9469 -36.8934 -1118.5235 0.0000 25248.8513 4887.6813 38375.0374 298.5668 33487.3561 38414.3295 300.8692 LDB: ============= START OF LOAD BALANCING ============== 2295.47 LDB: ============== END OF LOAD BALANCING =============== 2295.47 LDB: =============== DONE WITH MIGRATION ================ 2295.47 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 1790.9855 3402.1888 3518.8517 720.8185 -37.6519 -1117.5068 0.0000 25235.9254 4862.8695 38376.4808 297.0511 33513.6114 38415.8029 301.3140 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 1786.1054 3366.8565 3486.0585 698.7716 -37.2642 -1027.8083 0.0000 25228.6757 4903.5183 38404.9134 299.5342 33501.3951 38441.1869 301.1714 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 1753.5658 3356.7292 3521.2727 710.9435 -37.1539 -1048.1644 0.0000 25205.9759 4953.5647 38416.7334 302.5913 33463.1688 38458.3157 299.9993 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 1727.7208 3327.4198 3527.0423 718.8017 -36.9822 -1085.9881 0.0000 25221.3778 4962.9700 38362.3621 303.1658 33399.3921 38399.7563 301.0340 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 1785.0113 3362.2731 3542.4381 698.1932 -36.4313 -1109.0041 0.0000 25236.8718 4900.2928 38379.6451 299.3372 33479.3522 38415.7380 300.6460 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 1763.2640 3336.3127 3535.4285 711.6054 -37.0015 -1135.7253 0.0000 25250.1206 4902.5360 38326.5405 299.4742 33424.0045 38366.6803 301.2824 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: 2286.45, 0.0128878/step Wall: 2303.17, 0.0129759/step, 1.17144 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 177000 1748.5872 3271.7017 3514.0490 732.3525 -37.7171 -1056.6957 0.0000 25209.5972 5029.5546 38411.4294 307.2332 33381.8748 38452.9379 301.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 177100 0 0 0 0 0 0 0 0 0 GPRESSURE: 177100 0 0 0 0 0 0 0 0 0 PRESSAVG: 177100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 177100 0 0 0 0 0 0 0 0 0 ENERGY: 177100 1770.1432 3391.9233 3529.4575 709.7561 -38.2977 -1097.3573 0.0000 25225.4789 4947.4627 38438.5666 302.2186 33491.1039 38481.7367 303.1413 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 1745.0042 3437.6968 3546.9993 710.1104 -36.7094 -1066.0849 0.0000 25212.7274 4868.3180 38418.0616 297.3840 33549.7437 38457.7054 301.9969 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 1753.3904 3373.0810 3512.3780 730.5394 -37.4827 -1046.8938 0.0000 25207.5750 4888.5701 38381.1573 298.6211 33492.5873 38423.5824 300.6917 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 1770.8945 3411.9744 3536.1111 711.2225 -37.0464 -1105.1333 0.0000 25234.0669 4935.8436 38457.9334 301.5088 33522.0898 38500.7996 302.5519 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 1785.9160 3343.3914 3574.7989 710.7560 -38.0627 -1100.7168 0.0000 25224.5426 4934.3082 38434.9335 301.4150 33500.6254 38471.8503 303.5799 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 1697.7965 3317.8699 3547.7769 727.2349 -37.5884 -1097.6402 0.0000 25218.7300 5018.8315 38393.0111 306.5782 33374.1796 38435.3096 301.4420 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 1755.0844 3378.1905 3525.6845 706.8547 -37.5540 -1121.5055 0.0000 25233.7785 4993.2701 38433.8032 305.0167 33440.5331 38473.9817 300.7123 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 1728.5812 3379.4968 3549.7478 713.7329 -36.1826 -1073.3596 0.0000 25223.6659 5002.9063 38488.5887 305.6054 33485.6823 38527.9641 303.3385 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 1791.7911 3387.0602 3505.2264 716.7127 -36.3972 -1087.0850 0.0000 25226.6413 4926.7262 38430.6758 300.9519 33503.9495 38468.3458 304.9773 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: 2299.31, 0.0128617/step Wall: 2316.12, 0.0129459/step, 1.16513 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 178000 1776.0956 3383.1542 3522.8088 708.2368 -35.6912 -1106.2388 0.0000 25230.2181 4935.8566 38414.4400 301.5096 33478.5834 38454.3211 303.0724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 178100 0 0 0 0 0 0 0 0 0 GPRESSURE: 178100 0 0 0 0 0 0 0 0 0 PRESSAVG: 178100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 178100 0 0 0 0 0 0 0 0 0 ENERGY: 178100 1800.6806 3426.1172 3532.6912 706.0001 -35.5344 -1129.0624 0.0000 25230.0127 4916.4694 38447.3743 300.3253 33530.9049 38490.6654 303.3433 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 1790.1627 3371.1937 3507.6112 735.6546 -36.6834 -1121.8213 0.0000 25240.0994 4933.6100 38419.8269 301.3724 33486.2169 38460.5496 303.5218 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 1754.8874 3354.9682 3540.8600 748.2274 -35.8684 -1093.6427 0.0000 25211.4828 4949.9868 38430.9015 302.3727 33480.9147 38466.4160 302.4897 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 1830.5376 3353.7045 3540.7753 700.0539 -35.3334 -1063.4147 0.0000 25212.3635 4996.9999 38535.6865 305.2446 33538.6866 38571.9135 306.3542 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 1775.9858 3357.9044 3502.0460 715.9211 -35.1312 -1081.0460 0.0000 25223.8874 4948.2056 38407.7731 302.2639 33459.5676 38445.8001 304.2042 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 1777.3662 3305.9219 3500.1025 695.3845 -35.3805 -1096.8585 0.0000 25237.6396 5030.9167 38415.0925 307.3164 33384.1758 38455.0620 303.0182 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 1778.9730 3328.7178 3527.2005 712.8727 -35.0073 -1052.8752 0.0000 25254.6805 4956.8543 38471.4162 302.7922 33514.5619 38508.6315 304.9581 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 1849.0754 3301.9346 3524.6278 724.3196 -36.2044 -1102.3941 0.0000 25252.6200 4940.6971 38454.6760 301.8053 33513.9789 38490.9164 301.7013 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 1746.2180 3389.3744 3531.6690 691.4820 -37.0298 -1146.2622 0.0000 25231.7919 5025.9425 38433.1858 307.0125 33407.2433 38472.5777 302.9515 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: 2312.19, 0.0128801/step Wall: 2329.08, 0.0129625/step, 1.16302 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 179000 1781.4226 3331.2123 3516.7820 699.5010 -36.3071 -1046.7686 0.0000 25212.6506 4912.6662 38371.1590 300.0930 33458.4929 38411.6399 301.8693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 179100 0 0 0 0 0 0 0 0 0 GPRESSURE: 179100 0 0 0 0 0 0 0 0 0 PRESSAVG: 179100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 179100 0 0 0 0 0 0 0 0 0 ENERGY: 179100 1724.6368 3335.7887 3482.7959 733.7945 -36.7189 -1078.8562 0.0000 25211.3777 4976.9575 38349.7760 304.0203 33372.8185 38395.9916 300.3020 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 1764.1312 3325.8530 3547.7637 752.3166 -36.6718 -1117.2483 0.0000 25220.6253 4952.5709 38409.3407 302.5306 33456.7698 38451.4918 301.4936 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 1773.5796 3353.0229 3520.2898 723.0846 -35.2173 -1086.6288 0.0000 25203.7389 4946.6483 38398.5182 302.1688 33451.8698 38441.5141 304.1426 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 1739.0471 3452.4862 3515.2132 704.9143 -36.3111 -1083.1510 0.0000 25210.0774 4874.9318 38377.2078 297.7880 33502.2761 38413.0998 302.2525 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 1715.9418 3360.6863 3519.3423 700.6629 -35.2423 -1061.5250 0.0000 25223.1516 4912.2347 38335.2523 300.0666 33423.0176 38369.7379 301.0760 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 1712.4223 3360.7997 3525.6370 720.7700 -34.6436 -1022.9020 0.0000 25237.5463 4941.3793 38441.0091 301.8470 33499.6297 38484.4940 301.7756 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 1737.3419 3344.3894 3551.3316 698.8039 -36.5027 -1094.6595 0.0000 25252.8851 4902.6854 38356.2751 299.4833 33453.5897 38392.4331 302.2381 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 1729.0131 3332.9340 3506.6326 707.2124 -35.3070 -1087.7186 0.0000 25261.7849 4969.1603 38383.7116 303.5440 33414.5513 38428.1573 301.9927 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 1745.6472 3332.6730 3506.9982 685.3578 -34.6657 -1093.3267 0.0000 25253.0293 4960.4084 38356.1216 303.0094 33395.7132 38398.4791 300.9139 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: 2325.06, 0.0128689/step Wall: 2342.03, 0.0129537/step, 1.15863 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180000 1738.1675 3308.8120 3517.7445 697.0792 -34.4463 -1076.8773 0.0000 25255.2537 4901.8936 38307.6269 299.4349 33405.7333 38343.9161 300.2158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180100 0 0 0 0 0 0 0 0 0 GPRESSURE: 180100 0 0 0 0 0 0 0 0 0 PRESSAVG: 180100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 180100 0 0 0 0 0 0 0 0 0 ENERGY: 180100 1808.5686 3357.5485 3510.2138 710.1215 -35.1808 -1060.6064 0.0000 25233.2793 4884.2058 38408.1503 298.3545 33523.9445 38446.3686 299.6212 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 1805.4469 3293.9837 3514.4437 728.1391 -36.0168 -1121.9689 0.0000 25254.5664 5029.8101 38468.4043 307.2488 33438.5941 38507.2963 302.4203 LDB: ============= START OF LOAD BALANCING ============== 2345.99 LDB: ============== END OF LOAD BALANCING =============== 2345.99 LDB: =============== DONE WITH MIGRATION ================ 2345.99 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 1757.7381 3366.7335 3479.4079 705.6320 -36.2508 -1076.5262 0.0000 25241.6124 5001.0780 38439.4250 305.4937 33438.3469 38480.6724 303.5967 LDB: ============= START OF LOAD BALANCING ============== 2347.3 LDB: ============== END OF LOAD BALANCING =============== 2347.3 LDB: =============== DONE WITH MIGRATION ================ 2347.3 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 1806.9434 3344.4607 3488.6139 739.5104 -35.7713 -1138.6643 0.0000 25242.0757 4916.5329 38363.7013 300.3292 33447.1685 38401.6444 303.0987 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 1773.8699 3341.2940 3495.0529 705.8478 -34.8729 -1079.8557 0.0000 25242.6942 4876.2287 38320.2588 297.8672 33444.0301 38361.7763 300.7488 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 1763.7172 3324.7403 3528.6200 704.3303 -34.7888 -1117.3326 0.0000 25229.5890 4947.0778 38345.9532 302.1950 33398.8754 38384.3045 300.5510 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 1754.9776 3348.1103 3529.9401 685.3340 -34.5174 -1064.1565 0.0000 25238.7140 4839.3389 38297.7410 295.6138 33458.4022 38335.1296 299.9553 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 1756.8373 3341.0743 3525.1718 704.0068 -34.3667 -1149.0455 0.0000 25249.2576 4810.9483 38203.8838 293.8795 33392.9355 38248.0726 296.5180 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 1726.9243 3306.2628 3515.5905 688.1292 -35.5704 -1080.1184 0.0000 25241.7738 4838.4948 38201.4866 295.5622 33362.9918 38245.6913 294.7520 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: 2337.95, 0.0128872/step Wall: 2355, 0.0129691/step, 1.15641 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 181000 1753.4586 3298.7261 3513.9321 689.5899 -35.1686 -1124.9719 0.0000 25266.0628 4777.4327 38139.0619 291.8322 33361.6291 38181.6671 294.4432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181100 0 0 0 0 0 0 0 0 0 GPRESSURE: 181100 0 0 0 0 0 0 0 0 0 PRESSAVG: 181100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 181100 0 0 0 0 0 0 0 0 0 ENERGY: 181100 1728.6824 3283.1440 3522.2294 679.6973 -35.0744 -1094.8148 0.0000 25236.7273 4839.4702 38160.0613 295.6218 33320.5910 38201.4380 294.8004 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 1729.8404 3312.6372 3509.7161 694.7754 -35.7618 -1103.7455 0.0000 25233.4291 4863.9166 38204.8075 297.1151 33340.8909 38242.0672 295.8953 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 1695.7979 3279.6532 3534.7892 720.8493 -35.2720 -1101.3333 0.0000 25239.1195 4886.9833 38220.5871 298.5241 33333.6038 38262.6249 295.9011 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 1734.4904 3333.7064 3502.2807 723.7171 -34.5218 -1110.8967 0.0000 25241.6867 4897.7181 38288.1808 299.1799 33390.4627 38324.9744 298.0700 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 1738.6537 3333.1780 3520.8449 726.9160 -35.1690 -1085.7099 0.0000 25222.4697 4856.0205 38277.2041 296.6328 33421.1835 38318.6752 299.3314 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 1731.8194 3331.7936 3476.3742 709.9293 -36.1759 -1118.4682 0.0000 25230.3957 4887.5775 38213.2457 298.5604 33325.6681 38256.3796 298.3157 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 1757.4157 3238.9461 3510.6311 704.5490 -35.0802 -1055.6803 0.0000 25229.8060 4867.8318 38218.4193 297.3543 33350.5875 38255.9618 296.8926 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 1715.0023 3277.9195 3512.2646 687.1682 -34.9060 -1041.2154 0.0000 25221.0679 4814.3066 38151.6077 294.0846 33337.3011 38187.0584 294.7003 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 1782.0680 3242.5068 3476.5796 683.8158 -33.6376 -1078.7793 0.0000 25223.1511 4861.2952 38156.9995 296.9550 33295.7043 38203.5089 294.8840 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: 2350.82, 0.0128694/step Wall: 2367.95, 0.012952/step, 1.15129 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 182000 1715.7854 3433.2052 3487.0434 706.5607 -33.4026 -1143.8150 0.0000 25216.4078 4829.5386 38211.3234 295.0151 33381.7849 38251.9521 295.7495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 182100 0 0 0 0 0 0 0 0 0 GPRESSURE: 182100 0 0 0 0 0 0 0 0 0 PRESSAVG: 182100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 182100 0 0 0 0 0 0 0 0 0 ENERGY: 182100 1768.4753 3282.7878 3525.7901 707.7922 -33.8988 -1126.6298 0.0000 25240.3024 4818.2012 38182.8205 294.3225 33364.6193 38221.1672 296.8143 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 1771.9416 3304.6220 3481.2283 688.5525 -33.0272 -1041.2197 0.0000 25232.2667 4874.7934 38279.1576 297.7795 33404.3642 38317.1849 298.0812 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 1764.8444 3238.9791 3484.1197 697.4513 -34.1057 -1095.1015 0.0000 25232.8072 4831.2475 38120.2420 295.1195 33288.9945 38159.6431 297.5296 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 1708.0315 3209.2726 3494.9476 684.5588 -34.7727 -1082.1783 0.0000 25230.4571 4887.4769 38097.7937 298.5543 33210.3167 38141.8016 294.3478 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 1794.1208 3252.7380 3462.5209 715.1996 -34.3821 -1105.2258 0.0000 25233.6530 4848.0546 38166.6791 296.1462 33318.6245 38205.6267 294.6068 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 1745.2113 3318.1922 3510.0340 719.4343 -34.9965 -1090.0540 0.0000 25225.4866 4808.0566 38201.3645 293.7029 33393.3078 38239.1309 296.5639 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 1769.5275 3337.0026 3501.5804 716.8824 -34.9127 -1132.1930 0.0000 25233.3898 4847.2470 38238.5239 296.0968 33391.2769 38282.3210 296.7734 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 1766.1796 3263.9501 3485.6239 715.5492 -35.9576 -1071.3440 0.0000 25218.1205 4870.9372 38213.0587 297.5440 33342.1216 38251.5397 298.1936 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 1735.1271 3309.0074 3484.8988 677.1466 -35.4179 -1066.0884 0.0000 25227.5987 4880.0852 38212.3575 298.1028 33332.2723 38250.8356 296.2509 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: 2363.68, 0.012861/step Wall: 2380.9, 0.0129475/step, 1.14729 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 183000 1775.9374 3367.8762 3505.0469 697.2879 -35.9821 -1108.7949 0.0000 25239.2389 4804.5112 38245.1215 293.4863 33440.6103 38289.4754 296.7916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 183100 0 0 0 0 0 0 0 0 0 GPRESSURE: 183100 0 0 0 0 0 0 0 0 0 PRESSAVG: 183100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 183100 0 0 0 0 0 0 0 0 0 ENERGY: 183100 1806.0149 3341.5468 3506.3132 705.1798 -35.8274 -1129.1017 0.0000 25275.1611 4872.2223 38341.5089 297.6225 33469.2866 38377.0667 299.1640 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 1743.8988 3314.0127 3496.8411 695.8744 -36.2462 -1087.6387 0.0000 25239.3675 4975.5732 38341.6828 303.9357 33366.1096 38385.9804 300.3039 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 1732.9483 3329.2371 3472.4193 692.9776 -34.8941 -1085.3062 0.0000 25238.6299 4977.3416 38323.3537 304.0437 33346.0120 38368.8597 299.7133 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 1771.9049 3370.1981 3508.9162 711.9487 -35.0573 -1045.8431 0.0000 25219.1833 4855.7570 38357.0078 296.6167 33501.2507 38398.9377 301.3221 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 1828.1455 3294.9283 3475.8385 743.1561 -34.4919 -1095.6000 0.0000 25213.4260 4836.5236 38261.9260 295.4418 33425.4024 38301.5728 298.4287 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 1723.2314 3369.5963 3466.1375 704.9550 -33.5193 -1100.8762 0.0000 25213.5423 4910.6443 38253.7114 299.9695 33343.0671 38295.1799 299.9468 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 1783.2881 3269.2510 3508.2865 712.1510 -32.6218 -1095.4648 0.0000 25216.9570 4975.8228 38337.6698 303.9510 33361.8470 38381.8934 299.2160 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 1761.0955 3395.2259 3481.0350 705.4480 -33.4433 -1140.4743 0.0000 25241.1583 4905.2505 38315.2956 299.6400 33410.0451 38358.4719 299.6380 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 1835.5121 3335.4271 3476.8508 703.2918 -33.3432 -1104.5273 0.0000 25258.6874 4902.6699 38374.5687 299.4824 33471.8988 38410.6567 299.9072 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: 2376.54, 0.0128599/step Wall: 2393.84, 0.0129439/step, 1.14338 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 184000 1798.3173 3323.8295 3478.6047 722.3989 -33.5618 -1053.9318 0.0000 25233.7475 4911.9650 38381.3694 300.0502 33469.4044 38421.5069 300.2703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 184100 0 0 0 0 0 0 0 0 0 GPRESSURE: 184100 0 0 0 0 0 0 0 0 0 PRESSAVG: 184100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 184100 0 0 0 0 0 0 0 0 0 ENERGY: 184100 1768.5715 3380.8392 3484.3491 715.5528 -33.9469 -1128.8839 0.0000 25235.8075 4958.2354 38380.5248 302.8766 33422.2894 38420.9605 303.0690 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 1753.3418 3354.5850 3489.9680 704.1495 -32.7836 -1056.7090 0.0000 25215.4577 4955.2071 38383.2165 302.6916 33428.0094 38420.3401 302.1418 LDB: ============= START OF LOAD BALANCING ============== 2397.81 LDB: ============== END OF LOAD BALANCING =============== 2397.81 LDB: =============== DONE WITH MIGRATION ================ 2397.81 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 1772.6913 3347.9142 3519.7085 713.0962 -31.8606 -1064.2878 0.0000 25205.3022 4877.5296 38340.0936 297.9467 33462.5640 38384.5883 300.8862 LDB: ============= START OF LOAD BALANCING ============== 2399.13 LDB: ============== END OF LOAD BALANCING =============== 2399.13 LDB: =============== DONE WITH MIGRATION ================ 2399.13 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 1784.2072 3326.0617 3509.3428 720.0916 -32.9522 -1088.9823 0.0000 25207.9120 4971.7222 38397.4030 303.7005 33425.6809 38436.1297 301.2048 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 1838.9109 3378.0122 3521.1328 693.9798 -33.2412 -1102.1731 0.0000 25212.8389 4907.4601 38416.9204 299.7750 33509.4603 38454.3530 302.5311 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 1789.1074 3270.3470 3507.3721 727.2838 -33.8052 -1058.4185 0.0000 25183.5000 4958.8462 38344.2329 302.9139 33385.3866 38384.2408 302.2432 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 1833.2381 3339.4789 3487.4150 702.0246 -34.5799 -1104.3918 0.0000 25231.9242 4924.5776 38379.6867 300.8206 33455.1091 38419.1858 301.7512 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 1802.1563 3463.4021 3478.9227 683.7973 -35.1260 -1167.1739 0.0000 25228.4570 4942.1500 38396.5856 301.8940 33454.4355 38434.9703 302.6106 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 1774.3449 3357.2500 3522.7742 747.6967 -34.4237 -1103.1721 0.0000 25221.1375 4918.9181 38404.5257 300.4749 33485.6076 38444.9889 302.7160 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: 2389.46, 0.0129188/step Wall: 2406.84, 0.0129977/step, 1.14452 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 185000 1777.3601 3378.2060 3469.9081 708.4144 -34.7663 -1095.2447 0.0000 25212.7665 4932.2015 38348.8457 301.2863 33416.6442 38388.5287 302.0591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185100 0 0 0 0 0 0 0 0 0 GPRESSURE: 185100 0 0 0 0 0 0 0 0 0 PRESSAVG: 185100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 185100 0 0 0 0 0 0 0 0 0 ENERGY: 185100 1767.2571 3274.8532 3506.4107 700.0685 -35.5629 -1084.3904 0.0000 25225.6853 4942.5948 38296.9163 301.9212 33354.3215 38338.8395 300.4403 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 1760.4295 3368.8112 3523.8625 693.1608 -34.7729 -1117.1026 0.0000 25244.3469 4846.3198 38285.0551 296.0402 33438.7353 38324.2544 298.3400 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 1789.4639 3305.2511 3512.4169 712.8127 -34.9280 -1136.8123 0.0000 25236.8095 4895.0578 38280.0715 299.0174 33385.0137 38323.1555 299.0884 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 1778.9592 3260.5675 3491.9592 707.0651 -34.5499 -1116.1895 0.0000 25242.7977 4842.6700 38173.2793 295.8172 33330.6093 38215.0301 296.2829 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 1744.3478 3304.7145 3491.8052 708.2420 -34.7941 -1136.7844 0.0000 25247.0325 4847.7433 38172.3067 296.1271 33324.5634 38210.6334 295.0846 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 1753.9005 3311.0678 3504.2166 714.2241 -34.5814 -1081.8793 0.0000 25227.7266 4890.5375 38285.2125 298.7412 33394.6750 38325.4307 296.7596 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 1794.1689 3272.3225 3499.7346 719.0793 -35.2445 -1119.0493 0.0000 25245.8577 4909.9300 38286.7993 299.9259 33376.8693 38324.3723 301.0379 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 1754.5589 3318.6344 3489.0781 701.1117 -34.6444 -1124.6475 0.0000 25232.2331 4989.9724 38326.2966 304.8153 33336.3242 38372.4959 300.4791 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 1726.0600 3355.6535 3471.6721 737.5357 -34.9610 -1150.8043 0.0000 25232.0418 4896.2962 38233.4940 299.0930 33337.1978 38278.4586 297.1588 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: 2402.32, 0.0128644/step Wall: 2419.79, 0.0129453/step, 1.13631 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 186000 1778.1123 3293.2172 3519.3106 759.0105 -34.8497 -1112.0379 0.0000 25252.5566 4821.4472 38276.7667 294.5208 33455.3195 38313.0344 298.1425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186100 0 0 0 0 0 0 0 0 0 GPRESSURE: 186100 0 0 0 0 0 0 0 0 0 PRESSAVG: 186100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 186100 0 0 0 0 0 0 0 0 0 ENERGY: 186100 1724.8260 3271.5737 3517.8738 717.4967 -34.7516 -1087.1409 0.0000 25240.1224 4954.8681 38304.8682 302.6709 33350.0001 38344.4603 299.9388 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 1760.8737 3333.6531 3535.2900 691.8540 -34.5493 -1087.9777 0.0000 25231.7879 4883.6814 38314.6132 298.3224 33430.9318 38354.7416 300.2872 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 1744.3019 3357.3460 3511.8029 678.1364 -33.9950 -1079.6569 0.0000 25241.2556 4924.4461 38343.6369 300.8126 33419.1908 38382.9238 301.2218 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 1818.2921 3306.0673 3509.2164 705.0238 -34.1275 -1138.2060 0.0000 25264.2910 4949.6278 38380.1850 302.3508 33430.5572 38414.6603 302.6494 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 1775.1844 3277.6766 3516.0524 713.7413 -33.8820 -1109.3751 0.0000 25277.2641 5004.0278 38420.6895 305.6739 33416.6617 38463.8418 300.5121 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 1787.7758 3341.4705 3507.2774 738.7651 -35.1549 -1108.7261 0.0000 25265.6364 4883.9299 38380.9741 298.3376 33497.0443 38418.1374 300.8993 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 1779.8419 3280.6671 3510.2298 711.3860 -34.0821 -1095.1140 0.0000 25259.7436 4923.7991 38336.4714 300.7731 33412.6723 38373.9183 300.4703 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 1776.5013 3337.5662 3514.0960 724.2719 -33.3431 -1090.8500 0.0000 25235.9071 4855.6230 38319.7724 296.6085 33464.1494 38358.3399 300.2829 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 1800.1473 3303.3562 3511.4080 691.3987 -33.2891 -1060.0428 0.0000 25206.5490 4878.9894 38298.5166 298.0358 33419.5273 38330.7393 299.2868 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: 2415.17, 0.0128513/step Wall: 2432.72, 0.0129305/step, 1.13142 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 187000 1792.4097 3366.5472 3523.7403 691.1820 -33.9656 -1092.1921 0.0000 25212.4882 4829.8688 38290.0786 295.0353 33460.2098 38332.0629 299.2680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 187100 0 0 0 0 0 0 0 0 0 GPRESSURE: 187100 0 0 0 0 0 0 0 0 0 PRESSAVG: 187100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 187100 0 0 0 0 0 0 0 0 0 ENERGY: 187100 1804.0268 3295.2818 3550.6473 667.0696 -34.7830 -1075.2858 0.0000 25234.4609 4886.9869 38328.4045 298.5244 33441.4176 38364.8661 298.8968 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 1749.3672 3281.6436 3562.0684 724.4768 -36.1379 -1084.7616 0.0000 25230.0973 4922.3906 38349.1443 300.6870 33426.7537 38388.3611 298.7554 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 1718.3071 3374.0995 3531.1499 724.9570 -36.0316 -1102.7448 0.0000 25233.6719 4954.3402 38397.7492 302.6387 33443.4090 38440.0513 301.1606 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 1699.0179 3328.8618 3497.3244 729.4916 -37.0213 -1081.1246 0.0000 25240.0755 5042.5639 38419.1892 308.0279 33376.6253 38458.9699 303.3830 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 1798.3199 3410.8960 3500.9107 699.0622 -37.2722 -1093.9516 0.0000 25206.6209 4858.0758 38342.6617 296.7583 33484.5859 38382.0421 301.2764 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 1751.7696 3295.2281 3501.7786 718.4430 -36.1405 -1050.0914 0.0000 25195.1253 4931.6616 38307.7743 301.2533 33376.1127 38344.4621 300.6323 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 1758.7019 3314.1202 3501.2251 734.2562 -34.5288 -1106.4612 0.0000 25198.2003 4931.8540 38297.3676 301.2651 33365.5137 38341.4053 299.0629 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 1699.3283 3354.4565 3531.5072 672.6830 -34.5065 -1108.6848 0.0000 25211.8492 5012.7971 38339.4299 306.2095 33326.6329 38381.7109 301.7275 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 1730.0371 3371.9223 3519.5567 695.5651 -35.0067 -1088.5355 0.0000 25207.1876 4893.0347 38293.7614 298.8938 33400.7266 38334.6156 301.6333 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: 2428.05, 0.0128771/step Wall: 2445.68, 0.0129632/step, 1.13068 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 188000 1755.1013 3310.4700 3498.3707 715.5674 -34.6153 -1047.7354 0.0000 25216.4509 4919.5340 38333.1435 300.5125 33413.6096 38375.8879 299.4963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 188100 0 0 0 0 0 0 0 0 0 GPRESSURE: 188100 0 0 0 0 0 0 0 0 0 PRESSAVG: 188100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 188100 0 0 0 0 0 0 0 0 0 ENERGY: 188100 1751.1404 3390.2324 3508.1900 735.2528 -34.7577 -1105.0328 0.0000 25223.1642 4821.2915 38289.4807 294.5113 33468.1892 38323.8814 299.2620 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 1747.5930 3303.6377 3496.1180 716.1592 -34.7740 -1144.4808 0.0000 25251.0686 4962.4942 38297.8160 303.1368 33335.3218 38338.7180 298.3562 LDB: ============= START OF LOAD BALANCING ============== 2449.64 LDB: ============== END OF LOAD BALANCING =============== 2449.64 LDB: =============== DONE WITH MIGRATION ================ 2449.64 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 1756.3379 3275.8032 3518.3770 759.6722 -35.2885 -1049.5402 0.0000 25218.3610 4881.6465 38325.3692 298.1981 33443.7226 38365.6966 299.1091 LDB: ============= START OF LOAD BALANCING ============== 2450.96 LDB: ============== END OF LOAD BALANCING =============== 2450.96 LDB: =============== DONE WITH MIGRATION ================ 2450.96 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 1723.6351 3317.2824 3527.5133 684.8380 -34.7363 -1112.5641 0.0000 25229.2185 4942.8939 38278.0809 301.9395 33335.1870 38321.2911 299.1765 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 1735.6544 3368.7069 3514.4534 729.2360 -34.4226 -1152.0113 0.0000 25234.7209 4820.7509 38217.0887 294.4783 33396.3378 38257.8815 299.8123 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 1746.0577 3320.7158 3496.1705 709.9384 -34.7886 -1097.6377 0.0000 25231.9542 4865.5952 38238.0055 297.2176 33372.4103 38274.9653 297.5963 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 1754.6242 3337.5750 3518.5109 725.5786 -34.3532 -1135.0948 0.0000 25258.5776 4855.5689 38280.9872 296.6052 33425.4184 38320.3698 298.3963 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 1742.8076 3336.4182 3503.7682 718.7512 -34.2502 -1069.6270 0.0000 25223.5903 4858.2523 38279.7106 296.7691 33421.4583 38315.5058 299.4716 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 1732.9005 3352.8996 3511.3152 702.2875 -35.1481 -1068.6734 0.0000 25223.7227 4837.3429 38256.6469 295.4918 33419.3040 38294.8024 299.0297 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: 2440.94, 0.0128866/step Wall: 2458.65, 0.0129708/step, 1.12774 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 189000 1743.0255 3288.7136 3473.6881 732.9858 -35.1032 -1066.7891 0.0000 25231.1531 4943.6674 38311.3411 301.9867 33367.6737 38354.3818 298.5439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189100 0 0 0 0 0 0 0 0 0 GPRESSURE: 189100 0 0 0 0 0 0 0 0 0 PRESSAVG: 189100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 189100 0 0 0 0 0 0 0 0 0 ENERGY: 189100 1770.8360 3347.7885 3486.9482 702.6224 -35.5573 -1112.3181 0.0000 25224.9824 4859.9121 38245.2144 296.8705 33385.3022 38286.7865 298.3069 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 1728.7811 3397.0278 3480.3999 705.4700 -36.1433 -1120.2665 0.0000 25220.3275 4885.9717 38261.5680 298.4623 33375.5963 38300.0007 298.8291 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 1736.5496 3321.2105 3499.5691 722.7362 -36.3464 -1117.1177 0.0000 25243.1154 4841.7655 38211.4822 295.7620 33369.7168 38253.3138 297.5580 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 1740.2700 3356.8717 3519.2456 723.1670 -36.2210 -1089.4968 0.0000 25237.8020 4841.1661 38292.8046 295.7254 33451.6385 38329.6100 299.0394 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 1707.3302 3328.4962 3525.3816 716.3559 -35.3380 -1073.2215 0.0000 25212.1879 4863.7530 38244.9453 297.1051 33381.1923 38285.4982 298.0679 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 1772.2486 3301.7277 3536.7323 725.5931 -35.5807 -1112.3425 0.0000 25213.3821 4917.8068 38319.5672 300.4070 33401.7605 38360.2134 299.5941 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 1738.3928 3366.6274 3532.7045 695.7151 -35.2620 -1068.6100 0.0000 25210.2825 4864.1494 38303.9997 297.1293 33439.8503 38342.5738 299.7519 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 1770.1927 3341.0618 3535.5889 709.2332 -34.7695 -1104.9004 0.0000 25221.5448 4831.1896 38269.1411 295.1160 33437.9514 38301.9671 298.0007 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 1795.1002 3298.9565 3484.9730 708.7451 -35.1711 -1082.3846 0.0000 25226.2502 4814.8333 38211.3025 294.1168 33396.4692 38248.1595 296.7249 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: 2453.82, 0.0128822/step Wall: 2471.63, 0.012977/step, 1.12468 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190000 1732.8660 3259.8912 3479.3020 701.8215 -34.4998 -1087.6990 0.0000 25212.6910 4895.9119 38160.2847 299.0695 33264.3728 38199.3411 296.1337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 190100 0 0 0 0 0 0 0 0 0 GPRESSURE: 190100 0 0 0 0 0 0 0 0 0 PRESSAVG: 190100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 190100 0 0 0 0 0 0 0 0 0 ENERGY: 190100 1739.4086 3311.4385 3487.2836 720.5728 -34.2970 -1069.2205 0.0000 25219.6134 4793.9507 38168.7501 292.8412 33374.7994 38203.7429 296.7500 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 1718.0610 3306.5841 3507.4910 761.7676 -35.1538 -1133.6348 0.0000 25222.3482 4844.4847 38191.9481 295.9281 33347.4634 38238.4402 296.2691 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 1693.1642 3323.1458 3481.9069 699.8048 -34.0237 -1087.7930 0.0000 25231.7115 4828.7315 38136.6479 294.9658 33307.9164 38181.2214 296.3354 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 1728.3763 3304.6601 3504.9880 714.6888 -33.9560 -1085.3339 0.0000 25224.4765 4820.6348 38178.5347 294.4712 33357.8999 38218.7941 294.6733 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 1807.6697 3280.1448 3493.6290 720.1271 -34.3001 -1094.1357 0.0000 25237.3201 4894.7771 38305.2319 299.0002 33410.4548 38343.7606 297.9759 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 1779.0889 3392.2858 3518.7292 695.6256 -34.0265 -1098.9593 0.0000 25226.2268 4932.1236 38411.0941 301.2816 33478.9705 38449.3537 301.8331 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 1770.6824 3372.3159 3521.5962 700.8100 -32.7462 -1100.6646 0.0000 25229.4206 4874.3532 38335.7676 297.7526 33461.4144 38380.6333 300.7903 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 1771.2083 3329.4034 3498.6118 718.1586 -33.4354 -1122.5144 0.0000 25235.6443 4928.4123 38325.4887 301.0549 33397.0764 38365.0698 300.5598 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 1810.4565 3306.8512 3490.9564 735.1618 -33.9380 -1097.0276 0.0000 25241.6943 4889.7192 38343.8737 298.6913 33454.1545 38380.1579 300.0804 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: 2466.68, 0.0128669/step Wall: 2484.59, 0.0129633/step, 1.11988 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 191000 1732.9997 3382.6006 3479.7552 688.3589 -35.1172 -1147.7863 0.0000 25239.9520 4943.6293 38284.3922 301.9844 33340.7628 38327.5805 300.3320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191100 0 0 0 0 0 0 0 0 0 GPRESSURE: 191100 0 0 0 0 0 0 0 0 0 PRESSAVG: 191100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 191100 0 0 0 0 0 0 0 0 0 ENERGY: 191100 1785.2219 3284.8097 3486.4432 731.3505 -35.1885 -1067.9491 0.0000 25229.6181 4897.5267 38311.8325 299.1682 33414.3059 38348.5435 300.5417 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 1797.3313 3361.0850 3516.8215 685.2106 -35.0003 -1120.9958 0.0000 25247.1138 4897.9494 38349.5155 299.1940 33451.5661 38390.0283 300.9306 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 1829.6296 3325.9019 3476.4069 740.3451 -34.9264 -1165.4197 0.0000 25230.5605 4885.8465 38288.3443 298.4547 33402.4978 38331.3649 300.5561 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 1769.4725 3318.7737 3461.8184 711.2598 -35.5939 -1114.7860 0.0000 25228.5992 4906.8092 38246.3530 299.7352 33339.5438 38289.7573 298.5481 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 1755.7461 3288.2422 3486.0410 728.4637 -36.1851 -1076.8091 0.0000 25213.5992 4909.6740 38268.7719 299.9102 33359.0979 38310.0186 298.9232 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 1760.4016 3359.1023 3477.6487 670.4693 -35.7060 -1090.4602 0.0000 25213.9866 4792.5659 38148.0081 292.7566 33355.4422 38185.4363 297.4179 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 1695.3864 3269.3664 3483.5035 711.2118 -35.3322 -1082.0423 0.0000 25195.0921 4923.7004 38160.8860 300.7670 33237.1856 38205.5582 295.5319 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 1802.3892 3281.4033 3477.1285 734.4627 -36.3873 -1117.6625 0.0000 25221.2550 4841.5818 38204.1707 295.7508 33362.5889 38242.1365 296.4200 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 1751.9715 3307.2455 3510.7231 715.6135 -37.2867 -1065.1788 0.0000 25192.7563 4738.8721 38114.7164 289.4767 33375.8444 38148.0367 295.4924 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: 2479.56, 0.0128742/step Wall: 2497.56, 0.01297/step, 1.11686 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 192000 1744.3448 3296.7003 3507.0929 719.8536 -35.9592 -1135.6765 0.0000 25214.7726 4858.7352 38169.8638 296.7986 33311.1286 38216.0097 294.5493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 192100 0 0 0 0 0 0 0 0 0 GPRESSURE: 192100 0 0 0 0 0 0 0 0 0 PRESSAVG: 192100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 192100 0 0 0 0 0 0 0 0 0 ENERGY: 192100 1799.3411 3219.2035 3497.2719 708.4891 -35.0339 -1109.0209 0.0000 25218.9260 4926.3720 38225.5487 300.9302 33299.1767 38264.9432 296.5564 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 1764.0735 3405.2369 3485.0829 693.7159 -35.3847 -1118.9899 0.0000 25218.7012 4828.7223 38241.1580 294.9652 33412.4357 38280.9839 297.7379 LDB: ============= START OF LOAD BALANCING ============== 2501.53 LDB: ============== END OF LOAD BALANCING =============== 2501.53 LDB: =============== DONE WITH MIGRATION ================ 2501.53 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 1753.0445 3328.3698 3503.6181 707.4971 -35.6302 -1111.0389 0.0000 25225.4157 4871.8552 38243.1312 297.6000 33371.2760 38283.7373 297.7853 LDB: ============= START OF LOAD BALANCING ============== 2502.85 LDB: ============== END OF LOAD BALANCING =============== 2502.85 LDB: =============== DONE WITH MIGRATION ================ 2502.85 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 1795.9510 3330.9217 3501.0956 715.5395 -35.8321 -1108.0875 0.0000 25226.3878 4823.4903 38249.4663 294.6456 33425.9760 38290.1599 297.4520 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 1755.8696 3323.6950 3550.5533 693.2137 -36.2358 -1093.2011 0.0000 25223.2358 4916.8005 38333.9311 300.3455 33417.1306 38375.2648 300.3643 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 1811.7861 3365.1034 3474.3030 707.1509 -34.5506 -1138.3649 0.0000 25233.5444 4934.4736 38353.4460 301.4251 33418.9724 38393.9588 299.2941 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 1715.0027 3348.1286 3511.3422 683.8959 -35.3419 -1080.6421 0.0000 25228.2453 4931.5831 38302.2138 301.2485 33370.6307 38341.1825 300.8626 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 1751.0219 3338.3951 3496.9349 700.5821 -34.9675 -1092.8347 0.0000 25216.4799 4988.2659 38363.8776 304.7110 33375.6117 38406.9090 301.2067 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 1788.7249 3353.6926 3481.8797 728.4257 -36.0706 -1095.2808 0.0000 25226.0223 4899.7002 38347.0939 299.3010 33447.3938 38376.7369 300.4759 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: 2492.47, 0.0129091/step Wall: 2510.56, 0.0129989/step, 1.11574 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 193000 1743.8458 3348.8434 3476.0899 705.9323 -35.9389 -1081.8702 0.0000 25237.7360 4944.5976 38339.2359 302.0435 33394.6383 38382.8204 300.3164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 193100 0 0 0 0 0 0 0 0 0 GPRESSURE: 193100 0 0 0 0 0 0 0 0 0 PRESSAVG: 193100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 193100 0 0 0 0 0 0 0 0 0 ENERGY: 193100 1755.0824 3302.5247 3472.2627 701.6974 -34.8792 -1100.2255 0.0000 25228.3691 4900.9256 38225.7572 299.3758 33324.8315 38264.5235 299.1890 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 1687.2275 3359.0361 3480.8388 690.5246 -33.4418 -1050.2561 0.0000 25201.3865 4882.1830 38217.4987 298.2309 33335.3156 38265.0976 297.8878 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 1744.7401 3262.1859 3510.7575 706.4629 -33.8488 -1067.5844 0.0000 25223.5055 4881.7151 38227.9338 298.2023 33346.2187 38269.9107 297.9259 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 1684.9404 3313.9085 3485.9213 728.0624 -34.6097 -1051.7904 0.0000 25211.1586 4918.9058 38256.4969 300.4741 33337.5911 38301.0847 298.6409 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 1712.0942 3301.0265 3492.7781 698.1076 -34.3229 -1076.3478 0.0000 25209.8323 4977.5311 38280.6991 304.0553 33303.1680 38322.4549 298.8896 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 1770.8340 3402.2461 3496.6446 686.8445 -34.5213 -1132.1352 0.0000 25245.9683 4933.3801 38369.2611 301.3583 33435.8810 38411.0018 299.1134 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 1745.4202 3355.1270 3490.2775 702.3360 -35.2630 -1074.8894 0.0000 25245.9150 4920.0255 38348.9489 300.5425 33428.9234 38390.6760 302.1130 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 1798.8803 3371.1102 3516.3387 728.8237 -35.9442 -1111.9993 0.0000 25254.8488 4870.9785 38393.0367 297.5465 33522.0582 38432.7487 299.8443 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 1812.2963 3376.5316 3503.2202 698.2115 -36.4175 -1097.6216 0.0000 25256.1535 4852.1535 38364.5274 296.3965 33512.3739 38401.8337 301.3942 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: 2505.34, 0.0128679/step Wall: 2523.52, 0.0129599/step, 1.10879 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 194000 1779.6593 3285.4998 3528.7098 692.5000 -35.0507 -1054.9680 0.0000 25223.3544 4925.1315 38344.8361 300.8544 33419.7046 38388.4401 300.1632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 194100 0 0 0 0 0 0 0 0 0 GPRESSURE: 194100 0 0 0 0 0 0 0 0 0 PRESSAVG: 194100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 194100 0 0 0 0 0 0 0 0 0 ENERGY: 194100 1741.0431 3353.7855 3482.9306 709.5031 -34.4778 -1035.9129 0.0000 25207.6910 4931.6436 38356.2061 301.2522 33424.5626 38399.9850 301.5228 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 1773.8257 3332.3709 3489.4977 708.3007 -34.6147 -1069.4271 0.0000 25216.5621 4958.5193 38375.0346 302.8940 33416.5152 38416.4103 301.5914 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 1792.1994 3251.3876 3538.2475 720.4080 -34.4381 -1073.9811 0.0000 25244.5538 4935.6907 38374.0678 301.4995 33438.3771 38409.9880 301.3222 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 1773.2845 3299.2586 3547.8286 710.8636 -34.4923 -1119.4916 0.0000 25263.1602 4953.6443 38394.0558 302.5962 33440.4115 38438.8413 302.3531 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 1813.1779 3305.4343 3488.6449 731.0589 -35.0332 -1084.5396 0.0000 25266.4531 4888.7271 38373.9234 298.6307 33485.1963 38413.1337 302.0931 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 1791.3198 3278.6555 3505.6320 728.9555 -34.8766 -1063.4275 0.0000 25270.4363 4926.5467 38403.2416 300.9409 33476.6949 38442.9579 301.9035 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 1802.7197 3310.6583 3494.2103 723.4554 -35.0271 -1107.2667 0.0000 25263.2846 4956.8177 38408.8523 302.7900 33452.0346 38454.5531 303.1426 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 1762.5041 3336.1407 3541.7237 725.1957 -35.7184 -1053.3814 0.0000 25271.4492 4877.5253 38425.4388 297.9464 33547.9135 38464.1091 302.6654 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 1764.0923 3307.9162 3547.8635 715.8583 -35.2497 -1072.7637 0.0000 25249.7285 4860.7189 38338.1643 296.9198 33477.4455 38376.6538 300.2083 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: 2518.2, 0.0128652/step Wall: 2536.48, 0.0129579/step, 1.10502 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 195000 1743.1158 3334.6941 3527.1780 729.0024 -35.4414 -1122.0128 0.0000 25260.3361 4917.6510 38354.5232 300.3975 33436.8722 38397.7717 301.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195100 0 0 0 0 0 0 0 0 0 GPRESSURE: 195100 0 0 0 0 0 0 0 0 0 PRESSAVG: 195100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 195100 0 0 0 0 0 0 0 0 0 ENERGY: 195100 1685.8237 3316.8133 3481.4612 723.7853 -35.2834 -1121.1284 0.0000 25242.8846 5021.8269 38316.1833 306.7611 33294.3563 38354.1290 301.6677 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 1776.0874 3318.5456 3529.0160 720.8655 -34.7249 -1170.4431 0.0000 25273.4152 4834.5614 38247.3230 295.3219 33412.7617 38286.1045 299.0369 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 1725.6909 3337.9510 3539.3832 726.8481 -35.5215 -1124.6498 0.0000 25256.5184 4912.1384 38338.3587 300.0608 33426.2202 38383.0583 299.3270 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 1749.7322 3357.6544 3502.8496 713.4097 -35.5297 -1088.8601 0.0000 25239.2496 4899.0995 38337.6052 299.2643 33438.5056 38377.0889 300.9449 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 1763.6442 3366.3117 3516.2519 699.5872 -34.6038 -1102.5070 0.0000 25253.0657 4874.5760 38336.3259 297.7662 33461.7499 38375.7291 301.4402 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 1752.6048 3353.2414 3526.4954 714.5502 -35.4552 -1136.6338 0.0000 25257.0274 4970.0215 38401.8517 303.5966 33431.8302 38440.4633 301.6615 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 1749.2813 3335.3845 3516.7019 693.0295 -35.8687 -1104.4725 0.0000 25240.4361 4993.1761 38387.6683 305.0110 33394.4921 38429.8802 302.5579 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 1737.9880 3344.5491 3514.5307 741.8027 -35.7580 -1115.8201 0.0000 25239.9282 5008.4737 38435.6943 305.9455 33427.2206 38478.8960 303.7905 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 1774.9721 3328.9240 3479.9485 725.4489 -34.9433 -1085.9496 0.0000 25235.3319 4960.4989 38384.2313 303.0149 33423.7325 38424.5080 302.4117 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: 2531.07, 0.0128691/step Wall: 2549.44, 0.012962/step, 1.10177 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 196000 1723.6774 3323.0323 3515.0630 704.0960 -36.2620 -1079.8865 0.0000 25231.7760 4922.6568 38304.1530 300.7033 33381.4963 38348.9025 300.5395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196100 0 0 0 0 0 0 0 0 0 GPRESSURE: 196100 0 0 0 0 0 0 0 0 0 PRESSAVG: 196100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 196100 0 0 0 0 0 0 0 0 0 ENERGY: 196100 1775.1321 3367.3696 3489.5984 718.6313 -36.5862 -1085.7070 0.0000 25221.6553 4894.4810 38344.5745 298.9821 33450.0934 38386.1859 299.6813 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 1763.0843 3346.4821 3457.0802 745.2390 -36.4958 -1106.9310 0.0000 25231.5308 4883.7701 38283.7597 298.3279 33399.9897 38322.0299 299.9591 LDB: ============= START OF LOAD BALANCING ============== 2553.41 LDB: ============== END OF LOAD BALANCING =============== 2553.41 LDB: =============== DONE WITH MIGRATION ================ 2553.41 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 1742.3605 3313.8972 3510.6642 702.1414 -36.2313 -1096.6128 0.0000 25233.7875 4834.7370 38204.7437 295.3326 33370.0067 38242.3792 297.0209 LDB: ============= START OF LOAD BALANCING ============== 2554.72 LDB: ============== END OF LOAD BALANCING =============== 2554.72 LDB: =============== DONE WITH MIGRATION ================ 2554.72 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 1745.0907 3392.8656 3480.3727 705.8237 -36.2288 -1102.4592 0.0000 25254.4548 4890.3755 38330.2949 298.7314 33439.9195 38367.4628 298.7886 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 1774.4653 3294.5068 3510.7589 708.2397 -36.6325 -1100.9435 0.0000 25239.5420 4956.5657 38346.5024 302.7746 33389.9367 38384.0762 301.4436 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 1733.0344 3390.5313 3487.9165 707.1898 -36.4200 -1083.9572 0.0000 25224.0061 4905.8019 38328.1028 299.6737 33422.3010 38373.2410 299.9370 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 1785.6096 3346.8296 3503.5945 737.4163 -35.2379 -1067.5991 0.0000 25208.7100 4936.3470 38415.6700 301.5395 33479.3230 38456.2081 301.7926 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 1798.9117 3312.7045 3531.0583 682.3398 -35.0198 -1043.8441 0.0000 25224.3128 4898.8525 38369.3157 299.2492 33470.4632 38407.9668 302.9305 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 1758.3091 3328.7309 3501.4236 697.6544 -35.3518 -1112.1747 0.0000 25215.5874 5016.8363 38371.0153 306.4563 33354.1790 38415.1031 302.1079 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: 2543.98, 0.0129071/step Wall: 2562.44, 0.0130006/step, 1.10144 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 197000 1787.6041 3336.9203 3521.9587 714.7807 -35.7773 -1103.0589 0.0000 25247.7091 4853.8163 38323.9529 296.4981 33470.1366 38364.4778 300.8824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197100 0 0 0 0 0 0 0 0 0 GPRESSURE: 197100 0 0 0 0 0 0 0 0 0 PRESSAVG: 197100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 197100 0 0 0 0 0 0 0 0 0 ENERGY: 197100 1841.6857 3245.6280 3519.1711 733.1685 -35.3434 -1078.5945 0.0000 25240.8808 4854.6563 38321.2526 296.5494 33466.5962 38357.9188 298.9641 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 1773.1758 3310.0089 3524.1358 716.7799 -35.7828 -1055.5279 0.0000 25228.7727 4903.6273 38365.1896 299.5408 33461.5623 38406.3572 299.7941 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 1808.9146 3336.5859 3490.8504 724.0910 -34.8381 -1104.7679 0.0000 25260.9680 4920.4104 38402.2143 300.5661 33481.8039 38442.0025 301.9574 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 1776.5634 3369.7233 3488.8655 740.4130 -33.9942 -1107.3183 0.0000 25238.8194 4961.4363 38434.5084 303.0721 33473.0721 38474.0092 304.1458 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 1746.3294 3338.1298 3487.8302 699.6305 -34.5421 -1081.4613 0.0000 25241.8672 5043.8066 38441.5905 308.1038 33397.7838 38488.2810 302.5516 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 1740.0959 3339.6148 3519.7418 714.2095 -35.3308 -1090.6754 0.0000 25235.5432 4947.1072 38370.3061 302.1968 33423.1989 38417.6233 302.4390 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 1754.8324 3327.3329 3492.2783 698.1919 -34.9264 -1119.7785 0.0000 25249.6854 4902.5715 38270.1874 299.4764 33367.6159 38313.0541 301.7063 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 1758.5798 3300.8557 3513.0133 732.6287 -36.0427 -1115.1612 0.0000 25252.2813 4946.1061 38352.2610 302.1357 33406.1549 38399.9289 300.1281 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 1781.5641 3303.0706 3523.8852 734.9203 -35.3817 -1067.7153 0.0000 25219.6990 4916.6164 38376.6586 300.3343 33460.0422 38414.6640 302.3455 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: 2556.86, 0.0128852/step Wall: 2575.42, 0.0129775/step, 1.09588 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 198000 1754.5427 3276.4540 3511.8327 756.2780 -34.7420 -1102.3983 0.0000 25232.9165 4987.1282 38382.0117 304.6415 33394.8835 38421.7156 302.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 198100 0 0 0 0 0 0 0 0 0 GPRESSURE: 198100 0 0 0 0 0 0 0 0 0 PRESSAVG: 198100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 198100 0 0 0 0 0 0 0 0 0 ENERGY: 198100 1775.6494 3425.7053 3517.8434 688.5469 -33.9601 -1114.1716 0.0000 25224.9564 4836.8372 38321.4069 295.4609 33484.5697 38362.2030 300.4329 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 1778.4385 3287.5398 3543.3187 706.8716 -36.0963 -1014.2595 0.0000 25200.5290 4822.4533 38288.7952 294.5823 33466.3419 38327.6759 298.8157 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 1762.8306 3374.7396 3513.0267 687.0376 -35.8243 -1117.3495 0.0000 25221.9760 4958.7146 38365.1512 302.9059 33406.4366 38406.3501 300.5743 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 1810.6012 3396.7431 3460.2628 713.6260 -36.9434 -1087.1198 0.0000 25199.4992 4868.5423 38325.2114 297.3977 33456.6691 38365.0821 300.6761 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 1754.4917 3326.9392 3507.5006 698.1258 -36.7191 -1127.4446 0.0000 25217.1951 4878.5549 38218.6437 298.0093 33340.0887 38262.9190 299.3340 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 1757.7189 3269.9341 3494.4225 704.2249 -36.4045 -1054.8540 0.0000 25208.5473 4892.1825 38235.7717 298.8417 33343.5892 38272.5622 297.9750 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 1763.0691 3357.0736 3503.2439 695.8692 -36.2855 -1137.7354 0.0000 25239.6107 4938.1607 38323.0063 301.6503 33384.8456 38366.6101 299.1993 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 1721.7770 3318.5036 3511.1538 715.1792 -34.9304 -1095.6477 0.0000 25225.4501 4908.7788 38270.2644 299.8555 33361.4855 38311.4543 299.1007 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 1771.4409 3248.1573 3500.1959 725.3930 -35.0456 -1073.8615 0.0000 25221.0289 4959.1568 38316.4657 302.9329 33357.3089 38354.6739 300.2965 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: 2569.74, 0.0128817/step Wall: 2588.39, 0.0129745/step, 1.09202 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 199000 1823.0228 3376.4634 3489.8356 705.9095 -35.5725 -1083.2229 0.0000 25218.1029 4891.9681 38386.5069 298.8286 33494.5388 38427.5234 301.3888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 199100 0 0 0 0 0 0 0 0 0 GPRESSURE: 199100 0 0 0 0 0 0 0 0 0 PRESSAVG: 199100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 199100 0 0 0 0 0 0 0 0 0 ENERGY: 199100 1767.7973 3299.5848 3493.8464 720.5783 -35.0757 -1100.7898 0.0000 25221.0308 4916.5471 38283.5191 300.3301 33366.9720 38323.0845 300.5866 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 1761.2947 3267.2290 3460.2731 741.7133 -36.1484 -1104.6774 0.0000 25223.2880 4961.0668 38274.0391 303.0496 33312.9722 38316.4424 299.6521 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 1773.1751 3299.6233 3450.1911 714.2348 -35.7432 -1088.3704 0.0000 25216.7441 4871.9374 38201.7922 297.6051 33329.8548 38241.6753 299.1147 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 1740.2171 3321.1359 3519.5022 712.2461 -35.2179 -1089.4270 0.0000 25232.9806 4884.2630 38285.6999 298.3580 33401.4370 38327.2658 298.7410 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 1751.1108 3357.4844 3481.9967 696.4954 -35.8910 -1091.6175 0.0000 25240.6124 4842.3509 38242.5422 295.7977 33400.1913 38278.7636 298.2585 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 1768.5168 3347.3628 3511.5286 724.1992 -36.5020 -1066.4749 0.0000 25198.2706 4858.3971 38305.2981 296.7779 33446.9011 38345.9946 296.9108 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 1768.5885 3315.1324 3500.9217 711.4149 -36.1569 -1077.9240 0.0000 25229.7658 4909.9438 38321.6863 299.9267 33411.7425 38359.2519 299.9986 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 1725.6992 3274.8153 3475.6160 710.2396 -35.4989 -1036.8902 0.0000 25228.9330 4948.3037 38291.2177 302.2699 33342.9141 38330.9209 300.1145 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 1785.5327 3361.1654 3472.0650 685.6049 -35.8022 -1108.1365 0.0000 25256.3208 4849.4663 38266.2164 296.2324 33416.7501 38307.2508 299.1816 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: 2582.62, 0.0128728/step Wall: 2601.36, 0.0129635/step, 1.08749 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200000 1790.0342 3287.9803 3482.9090 690.8626 -36.4316 -1094.1996 0.0000 25249.4124 4941.3948 38311.9622 301.8479 33370.5673 38356.2960 299.1143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200100 0 0 0 0 0 0 0 0 0 GPRESSURE: 200100 0 0 0 0 0 0 0 0 0 PRESSAVG: 200100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200100 0 0 0 0 0 0 0 0 0 ENERGY: 200100 1743.4710 3303.7023 3487.5317 734.8738 -35.9765 -1094.8275 0.0000 25253.1769 4908.5314 38300.4831 299.8404 33391.9518 38346.6071 299.0935 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 1812.3293 3311.3437 3507.9709 706.2304 -34.6646 -1099.6346 0.0000 25262.8840 4917.6617 38384.1209 300.3981 33466.4592 38425.4792 299.8720 LDB: ============= START OF LOAD BALANCING ============== 2605.32 LDB: ============== END OF LOAD BALANCING =============== 2605.32 LDB: =============== DONE WITH MIGRATION ================ 2605.32 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 1745.7371 3296.2339 3490.7768 709.0189 -35.3268 -1110.1706 0.0000 25275.0456 5007.5607 38378.8756 305.8897 33371.3149 38420.3342 302.8577 LDB: ============= START OF LOAD BALANCING ============== 2606.64 LDB: ============== END OF LOAD BALANCING =============== 2606.64 LDB: =============== DONE WITH MIGRATION ================ 2606.64 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 1753.0760 3320.8358 3513.1788 731.2128 -35.0007 -1050.3061 0.0000 25228.6841 5018.0661 38479.7469 306.5314 33461.6808 38524.3394 302.9534 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 1794.0726 3349.6101 3492.1129 692.5389 -35.7705 -1091.1820 0.0000 25246.1448 4951.9311 38399.4579 302.4915 33447.5268 38437.2739 304.9396 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 1754.6291 3256.3138 3543.1070 754.9166 -34.3329 -1097.2188 0.0000 25237.0143 5036.4849 38450.9141 307.6565 33414.4292 38487.7314 303.7240 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 1716.3348 3394.0402 3483.1111 713.5892 -33.8626 -1094.7179 0.0000 25223.3378 5073.2002 38475.0330 309.8993 33401.8328 38522.4439 304.3669 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 1764.9039 3370.3386 3483.8892 696.2255 -34.6825 -1063.3645 0.0000 25236.9676 4962.7108 38416.9887 303.1500 33454.2778 38457.7584 303.5107 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 1798.2712 3255.7624 3523.7601 729.4758 -34.5029 -1094.0125 0.0000 25244.4430 4934.5216 38357.7187 301.4280 33423.1971 38394.7996 301.7524 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: 2595.52, 0.0129061/step Wall: 2614.36, 0.0130005/step, 1.08699 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 201000 1736.6664 3309.6776 3482.1312 714.5675 -35.0392 -1108.7252 0.0000 25235.3636 4995.8184 38330.4603 305.1724 33334.6419 38376.7906 301.9121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201100 0 0 0 0 0 0 0 0 0 GPRESSURE: 201100 0 0 0 0 0 0 0 0 0 PRESSAVG: 201100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 201100 0 0 0 0 0 0 0 0 0 ENERGY: 201100 1747.7799 3320.6355 3519.9322 724.4385 -35.5361 -1127.9415 0.0000 25258.8705 4863.5473 38271.7262 297.0925 33408.1789 38311.6499 297.9419 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 1761.0540 3315.1991 3500.0872 728.0773 -34.4295 -1089.4406 0.0000 25237.1553 4910.5132 38328.2161 299.9615 33417.7029 38366.1183 299.4265 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 1755.5951 3275.8411 3488.3155 748.8032 -34.5429 -1132.6999 0.0000 25249.8472 4902.2196 38253.3789 299.4549 33351.1593 38292.7966 299.1319 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 1760.0341 3333.4728 3516.3498 710.3968 -34.7593 -1148.1459 0.0000 25270.2450 4844.5317 38252.1250 295.9310 33407.5933 38291.0234 297.4597 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 1755.3511 3290.7692 3536.6077 763.7209 -34.7704 -1078.7638 0.0000 25208.9003 4841.5887 38283.4038 295.7512 33441.8151 38318.6868 297.7930 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 1837.2355 3318.8512 3535.0024 688.3505 -34.1563 -1070.0334 0.0000 25227.8618 4877.0726 38380.1842 297.9187 33503.1116 38417.4198 300.7829 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 1758.7905 3347.2325 3492.9922 709.4616 -32.8680 -1078.7326 0.0000 25255.3023 4922.7156 38374.8940 300.7069 33452.1785 38417.1566 301.9014 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 1802.0586 3361.0980 3528.0644 723.7021 -33.9259 -1074.1643 0.0000 25233.7895 4972.4313 38513.0537 303.7438 33540.6224 38549.4224 303.2821 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 1785.7274 3360.8015 3510.4321 693.6367 -34.2172 -1069.6079 0.0000 25229.4077 4945.1046 38421.2848 302.0745 33476.1803 38460.7550 304.5741 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: 2608.39, 0.0128666/step Wall: 2627.32, 0.0129597/step, 1.07998 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 202000 1805.7904 3280.9320 3526.4271 697.6582 -34.8303 -1103.3298 0.0000 25255.1570 5026.9853 38454.7899 307.0762 33427.8046 38497.0987 303.3348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 202100 0 0 0 0 0 0 0 0 0 GPRESSURE: 202100 0 0 0 0 0 0 0 0 0 PRESSAVG: 202100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202100 0 0 0 0 0 0 0 0 0 ENERGY: 202100 1774.7656 3247.6554 3498.3452 734.5441 -36.3868 -1090.6934 0.0000 25265.8344 5048.7129 38442.7774 308.4035 33394.0645 38484.3030 304.0563 PRESSURE: 202200 0 0 0 0 0 0 0 0 0 GPRESSURE: 202200 0 0 0 0 0 0 0 0 0 PRESSAVG: 202200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202200 0 0 0 0 0 0 0 0 0 ENERGY: 202200 1766.5122 3314.2667 3510.7047 713.2550 -37.2346 -1101.8260 0.0000 25242.7800 4941.4555 38349.9136 301.8516 33408.4580 38390.6158 301.8548 PRESSURE: 202300 0 0 0 0 0 0 0 0 0 GPRESSURE: 202300 0 0 0 0 0 0 0 0 0 PRESSAVG: 202300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202300 0 0 0 0 0 0 0 0 0 ENERGY: 202300 1766.0918 3281.2990 3487.0604 712.3775 -37.1846 -1082.5778 0.0000 25223.6651 4909.4811 38260.2125 299.8984 33350.7314 38302.9526 299.1920 PRESSURE: 202400 0 0 0 0 0 0 0 0 0 GPRESSURE: 202400 0 0 0 0 0 0 0 0 0 PRESSAVG: 202400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202400 0 0 0 0 0 0 0 0 0 ENERGY: 202400 1794.0780 3319.3973 3480.6440 699.6790 -35.6489 -1105.3876 0.0000 25236.8481 4854.0287 38243.6385 296.5111 33389.6098 38281.7982 299.1690 PRESSURE: 202500 0 0 0 0 0 0 0 0 0 GPRESSURE: 202500 0 0 0 0 0 0 0 0 0 PRESSAVG: 202500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202500 0 0 0 0 0 0 0 0 0 ENERGY: 202500 1822.6370 3248.3645 3517.5447 722.8218 -35.0481 -1059.2084 0.0000 25229.4315 4921.3299 38367.8728 300.6222 33446.5429 38407.2951 299.8222 PRESSURE: 202600 0 0 0 0 0 0 0 0 0 GPRESSURE: 202600 0 0 0 0 0 0 0 0 0 PRESSAVG: 202600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202600 0 0 0 0 0 0 0 0 0 ENERGY: 202600 1768.2858 3277.2052 3487.3209 723.7816 -35.8210 -1039.4689 0.0000 25223.0148 4981.7603 38386.0786 304.3136 33404.3182 38426.9412 301.3168 PRESSURE: 202700 0 0 0 0 0 0 0 0 0 GPRESSURE: 202700 0 0 0 0 0 0 0 0 0 PRESSAVG: 202700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202700 0 0 0 0 0 0 0 0 0 ENERGY: 202700 1794.9002 3392.2430 3493.3194 698.2998 -35.3671 -1103.7107 0.0000 25233.3656 4922.4962 38395.5465 300.6935 33473.0502 38432.3980 302.0051 PRESSURE: 202800 0 0 0 0 0 0 0 0 0 GPRESSURE: 202800 0 0 0 0 0 0 0 0 0 PRESSAVG: 202800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202800 0 0 0 0 0 0 0 0 0 ENERGY: 202800 1775.3598 3321.9192 3503.3870 713.6582 -34.4917 -1071.0700 0.0000 25233.9667 4950.9896 38393.7188 302.4340 33442.7292 38431.9123 302.1391 PRESSURE: 202900 0 0 0 0 0 0 0 0 0 GPRESSURE: 202900 0 0 0 0 0 0 0 0 0 PRESSAVG: 202900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 202900 0 0 0 0 0 0 0 0 0 ENERGY: 202900 1770.8172 3357.2572 3552.2627 712.8503 -34.9725 -1071.1670 0.0000 25227.2141 4890.5723 38404.8342 298.7434 33514.2619 38446.9155 302.0521 PRESSURE: 203000 0 0 0 0 0 0 0 0 0 GPRESSURE: 203000 0 0 0 0 0 0 0 0 0 PRESSAVG: 203000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203000 0 0 0 0 0 0 0 0 0 TIMING: 203000 CPU: 2621.27, 0.0128777/step Wall: 2640.29, 0.0129693/step, 1.07717 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 203000 1740.8941 3323.1089 3542.9196 723.7248 -35.2145 -1076.9999 0.0000 25230.3995 4918.5647 38367.3972 300.4533 33448.8325 38412.1159 301.0027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 203000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 203000 WRITING COORDINATES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 203100 0 0 0 0 0 0 0 0 0 GPRESSURE: 203100 0 0 0 0 0 0 0 0 0 PRESSAVG: 203100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203100 0 0 0 0 0 0 0 0 0 ENERGY: 203100 1738.0385 3318.8538 3542.8523 726.8999 -34.5873 -1133.5726 0.0000 25247.7070 4984.0553 38390.2468 304.4538 33406.1916 38434.0594 302.4357 PRESSURE: 203200 0 0 0 0 0 0 0 0 0 GPRESSURE: 203200 0 0 0 0 0 0 0 0 0 PRESSAVG: 203200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203200 0 0 0 0 0 0 0 0 0 ENERGY: 203200 1767.2805 3328.3903 3541.9464 702.0358 -34.8647 -1092.2454 0.0000 25252.2877 4924.7435 38389.5741 300.8307 33464.8306 38431.7440 302.2331 PRESSURE: 203300 0 0 0 0 0 0 0 0 0 GPRESSURE: 203300 0 0 0 0 0 0 0 0 0 PRESSAVG: 203300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203300 0 0 0 0 0 0 0 0 0 ENERGY: 203300 1747.7901 3349.0311 3524.1177 722.3037 -34.9979 -1093.4892 0.0000 25226.0358 4936.5248 38377.3160 301.5504 33440.7913 38414.9973 301.4277 PRESSURE: 203400 0 0 0 0 0 0 0 0 0 GPRESSURE: 203400 0 0 0 0 0 0 0 0 0 PRESSAVG: 203400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203400 0 0 0 0 0 0 0 0 0 ENERGY: 203400 1728.5136 3311.1374 3497.4876 705.6969 -34.6702 -1102.0524 0.0000 25239.5074 5056.9687 38402.5890 308.9078 33345.6203 38444.7244 302.0568 PRESSURE: 203500 0 0 0 0 0 0 0 0 0 GPRESSURE: 203500 0 0 0 0 0 0 0 0 0 PRESSAVG: 203500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203500 0 0 0 0 0 0 0 0 0 ENERGY: 203500 1706.9885 3379.7398 3535.8505 668.1034 -34.4490 -1106.6747 0.0000 25245.9505 4990.0140 38385.5229 304.8178 33395.5089 38423.8874 303.2530 PRESSURE: 203600 0 0 0 0 0 0 0 0 0 GPRESSURE: 203600 0 0 0 0 0 0 0 0 0 PRESSAVG: 203600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203600 0 0 0 0 0 0 0 0 0 ENERGY: 203600 1759.7356 3323.5751 3522.9477 715.6850 -35.1016 -1102.7163 0.0000 25246.4580 4980.6898 38411.2733 304.2483 33430.5835 38451.1615 302.8770 PRESSURE: 203700 0 0 0 0 0 0 0 0 0 GPRESSURE: 203700 0 0 0 0 0 0 0 0 0 PRESSAVG: 203700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203700 0 0 0 0 0 0 0 0 0 ENERGY: 203700 1725.2676 3391.9727 3526.8139 713.1880 -36.2643 -1130.5123 0.0000 25228.7809 4866.7123 38285.9589 297.2859 33419.2466 38329.5672 299.1690 PRESSURE: 203800 0 0 0 0 0 0 0 0 0 GPRESSURE: 203800 0 0 0 0 0 0 0 0 0 PRESSAVG: 203800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203800 0 0 0 0 0 0 0 0 0 ENERGY: 203800 1742.6584 3288.0812 3517.8981 699.3378 -36.0283 -1076.5414 0.0000 25236.7473 4895.0770 38267.2301 299.0186 33372.1531 38312.1839 299.0472 PRESSURE: 203900 0 0 0 0 0 0 0 0 0 GPRESSURE: 203900 0 0 0 0 0 0 0 0 0 PRESSAVG: 203900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 203900 0 0 0 0 0 0 0 0 0 ENERGY: 203900 1750.6250 3341.5290 3500.5147 704.4235 -36.4831 -1080.7666 0.0000 25236.7199 4874.7096 38291.2720 297.7744 33416.5624 38332.6512 297.6050 PRESSURE: 204000 0 0 0 0 0 0 0 0 0 GPRESSURE: 204000 0 0 0 0 0 0 0 0 0 PRESSAVG: 204000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204000 0 0 0 0 0 0 0 0 0 TIMING: 204000 CPU: 2634.17, 0.012903/step Wall: 2653.28, 0.0129957/step, 1.07576 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 204000 1752.4324 3394.7275 3532.7436 696.7392 -36.8744 -1106.8470 0.0000 25213.6508 4901.6207 38348.1928 299.4183 33446.5721 38385.9109 300.2092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 204000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 204000 WRITING COORDINATES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 204100 0 0 0 0 0 0 0 0 0 GPRESSURE: 204100 0 0 0 0 0 0 0 0 0 PRESSAVG: 204100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204100 0 0 0 0 0 0 0 0 0 ENERGY: 204100 1775.4176 3374.6680 3537.6141 734.3210 -37.2186 -1109.9841 0.0000 25232.4601 4950.3185 38457.5967 302.3930 33507.2782 38494.7863 302.2781 PRESSURE: 204200 0 0 0 0 0 0 0 0 0 GPRESSURE: 204200 0 0 0 0 0 0 0 0 0 PRESSAVG: 204200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204200 0 0 0 0 0 0 0 0 0 ENERGY: 204200 1749.5288 3384.8984 3550.1784 698.9324 -36.6982 -1083.4819 0.0000 25226.3166 4881.8394 38371.5139 298.2099 33489.6745 38407.2111 302.3240 LDB: ============= START OF LOAD BALANCING ============== 2657.25 LDB: ============== END OF LOAD BALANCING =============== 2657.25 LDB: =============== DONE WITH MIGRATION ================ 2657.25 PRESSURE: 204300 0 0 0 0 0 0 0 0 0 GPRESSURE: 204300 0 0 0 0 0 0 0 0 0 PRESSAVG: 204300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204300 0 0 0 0 0 0 0 0 0 ENERGY: 204300 1755.3013 3411.9802 3476.5851 732.8147 -36.9453 -1100.7133 0.0000 25220.5705 4916.4995 38376.0928 300.3272 33459.5933 38416.6302 302.4315 LDB: ============= START OF LOAD BALANCING ============== 2658.56 LDB: ============== END OF LOAD BALANCING =============== 2658.56 LDB: =============== DONE WITH MIGRATION ================ 2658.56 PRESSURE: 204400 0 0 0 0 0 0 0 0 0 GPRESSURE: 204400 0 0 0 0 0 0 0 0 0 PRESSAVG: 204400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204400 0 0 0 0 0 0 0 0 0 ENERGY: 204400 1769.1165 3455.6526 3530.3846 707.7025 -35.7518 -1099.4811 0.0000 25230.3511 4885.7588 38443.7333 298.4493 33557.9745 38482.0440 303.8300 PRESSURE: 204500 0 0 0 0 0 0 0 0 0 GPRESSURE: 204500 0 0 0 0 0 0 0 0 0 PRESSAVG: 204500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204500 0 0 0 0 0 0 0 0 0 ENERGY: 204500 1803.8865 3357.5277 3506.7887 715.1651 -36.9905 -1079.8715 0.0000 25236.6104 4863.1138 38366.2303 297.0661 33503.1165 38405.9012 300.9875 PRESSURE: 204600 0 0 0 0 0 0 0 0 0 GPRESSURE: 204600 0 0 0 0 0 0 0 0 0 PRESSAVG: 204600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204600 0 0 0 0 0 0 0 0 0 ENERGY: 204600 1779.3103 3393.0309 3532.1812 705.0659 -36.1879 -1107.6613 0.0000 25243.7795 4914.9473 38424.4660 300.2323 33509.5186 38464.6490 302.7915 PRESSURE: 204700 0 0 0 0 0 0 0 0 0 GPRESSURE: 204700 0 0 0 0 0 0 0 0 0 PRESSAVG: 204700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204700 0 0 0 0 0 0 0 0 0 ENERGY: 204700 1720.7123 3361.6432 3553.9679 724.0724 -36.3368 -1076.7350 0.0000 25233.7430 4975.4232 38456.4903 303.9265 33481.0672 38497.8747 302.1690 PRESSURE: 204800 0 0 0 0 0 0 0 0 0 GPRESSURE: 204800 0 0 0 0 0 0 0 0 0 PRESSAVG: 204800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204800 0 0 0 0 0 0 0 0 0 ENERGY: 204800 1791.9478 3386.8735 3522.3844 680.4486 -37.4191 -1058.3599 0.0000 25223.3227 4962.5483 38471.7463 303.1401 33509.1980 38511.8533 305.4643 PRESSURE: 204900 0 0 0 0 0 0 0 0 0 GPRESSURE: 204900 0 0 0 0 0 0 0 0 0 PRESSAVG: 204900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 204900 0 0 0 0 0 0 0 0 0 ENERGY: 204900 1789.0741 3341.1756 3526.0779 712.8171 -37.2066 -1142.7692 0.0000 25241.8309 4905.0094 38336.0093 299.6253 33430.9999 38374.8561 301.4079 PRESSURE: 205000 0 0 0 0 0 0 0 0 0 GPRESSURE: 205000 0 0 0 0 0 0 0 0 0 PRESSAVG: 205000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205000 0 0 0 0 0 0 0 0 0 TIMING: 205000 CPU: 2647.09, 0.0129155/step Wall: 2666.29, 0.0130103/step, 1.07335 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 205000 1771.7573 3374.4605 3454.2918 683.1079 -37.3747 -1072.3813 0.0000 25208.6080 4906.0243 38288.4938 299.6873 33382.4695 38326.3371 300.1938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 205100 0 0 0 0 0 0 0 0 0 GPRESSURE: 205100 0 0 0 0 0 0 0 0 0 PRESSAVG: 205100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205100 0 0 0 0 0 0 0 0 0 ENERGY: 205100 1798.6792 3307.4019 3490.2244 722.4231 -36.9054 -1102.5006 0.0000 25204.4855 4933.7152 38317.5233 301.3788 33383.8081 38352.4524 299.7577 PRESSURE: 205200 0 0 0 0 0 0 0 0 0 GPRESSURE: 205200 0 0 0 0 0 0 0 0 0 PRESSAVG: 205200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205200 0 0 0 0 0 0 0 0 0 ENERGY: 205200 1762.5973 3336.5613 3520.1074 698.4618 -36.6216 -1099.6557 0.0000 25232.4316 4878.8271 38292.7092 298.0259 33413.8821 38334.5086 300.4976 PRESSURE: 205300 0 0 0 0 0 0 0 0 0 GPRESSURE: 205300 0 0 0 0 0 0 0 0 0 PRESSAVG: 205300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205300 0 0 0 0 0 0 0 0 0 ENERGY: 205300 1695.7565 3339.7643 3497.6561 709.0775 -35.9281 -1054.7984 0.0000 25215.7734 4962.6868 38329.9881 303.1485 33367.3013 38373.6928 301.0500 PRESSURE: 205400 0 0 0 0 0 0 0 0 0 GPRESSURE: 205400 0 0 0 0 0 0 0 0 0 PRESSAVG: 205400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205400 0 0 0 0 0 0 0 0 0 ENERGY: 205400 1763.4535 3324.0895 3503.1686 707.6103 -36.2615 -1043.5529 0.0000 25207.7811 4966.9688 38393.2573 303.4101 33426.2885 38433.2174 299.9826 PRESSURE: 205500 0 0 0 0 0 0 0 0 0 GPRESSURE: 205500 0 0 0 0 0 0 0 0 0 PRESSAVG: 205500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205500 0 0 0 0 0 0 0 0 0 ENERGY: 205500 1778.3505 3391.8405 3503.9401 737.7617 -36.3702 -1133.1997 0.0000 25228.6429 4933.0008 38403.9666 301.3351 33470.9658 38440.0144 303.1073 PRESSURE: 205600 0 0 0 0 0 0 0 0 0 GPRESSURE: 205600 0 0 0 0 0 0 0 0 0 PRESSAVG: 205600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205600 0 0 0 0 0 0 0 0 0 ENERGY: 205600 1740.6448 3395.0558 3502.4681 725.5388 -35.0246 -1125.2087 0.0000 25223.3013 5010.5691 38437.3444 306.0734 33426.7753 38479.9463 302.6214 PRESSURE: 205700 0 0 0 0 0 0 0 0 0 GPRESSURE: 205700 0 0 0 0 0 0 0 0 0 PRESSAVG: 205700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205700 0 0 0 0 0 0 0 0 0 ENERGY: 205700 1803.0069 3415.9200 3467.9746 688.7352 -34.7002 -1070.0362 0.0000 25214.1583 4908.7974 38393.8559 299.8567 33485.0586 38437.1090 303.5664 PRESSURE: 205800 0 0 0 0 0 0 0 0 0 GPRESSURE: 205800 0 0 0 0 0 0 0 0 0 PRESSAVG: 205800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205800 0 0 0 0 0 0 0 0 0 ENERGY: 205800 1809.0473 3365.1679 3450.0603 716.7649 -35.3589 -1033.5790 0.0000 25206.7621 4996.9034 38475.7681 305.2387 33478.8647 38518.1048 304.0092 PRESSURE: 205900 0 0 0 0 0 0 0 0 0 GPRESSURE: 205900 0 0 0 0 0 0 0 0 0 PRESSAVG: 205900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 205900 0 0 0 0 0 0 0 0 0 ENERGY: 205900 1800.0800 3402.3146 3462.9322 708.1166 -36.2612 -1088.4808 0.0000 25214.0266 4951.5003 38414.2282 302.4652 33462.7279 38457.5858 305.0556 PRESSURE: 206000 0 0 0 0 0 0 0 0 0 GPRESSURE: 206000 0 0 0 0 0 0 0 0 0 PRESSAVG: 206000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206000 0 0 0 0 0 0 0 0 0 TIMING: 206000 CPU: 2659.95, 0.0128657/step Wall: 2679.26, 0.0129646/step, 1.06598 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 206000 1790.5009 3377.4726 3503.7002 710.1729 -36.4354 -1090.5113 0.0000 25206.6845 4924.2867 38385.8713 300.8028 33461.5846 38426.4202 301.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 206000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 206000 WRITING COORDINATES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 206100 0 0 0 0 0 0 0 0 0 GPRESSURE: 206100 0 0 0 0 0 0 0 0 0 PRESSAVG: 206100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206100 0 0 0 0 0 0 0 0 0 ENERGY: 206100 1802.3376 3335.1187 3509.2954 740.0048 -37.0827 -1061.3446 0.0000 25214.3344 4939.3036 38441.9672 301.7202 33502.6636 38483.1045 302.5110 PRESSURE: 206200 0 0 0 0 0 0 0 0 0 GPRESSURE: 206200 0 0 0 0 0 0 0 0 0 PRESSAVG: 206200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206200 0 0 0 0 0 0 0 0 0 ENERGY: 206200 1822.6069 3356.9466 3520.7558 716.6200 -36.2996 -1087.7310 0.0000 25230.9789 4942.2643 38466.1420 301.9010 33523.8776 38507.1743 303.8021 PRESSURE: 206300 0 0 0 0 0 0 0 0 0 GPRESSURE: 206300 0 0 0 0 0 0 0 0 0 PRESSAVG: 206300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206300 0 0 0 0 0 0 0 0 0 ENERGY: 206300 1793.1274 3331.2657 3540.2009 735.7726 -35.2046 -1076.3729 0.0000 25233.0214 4887.3178 38409.1281 298.5446 33521.8103 38444.7837 303.6596 PRESSURE: 206400 0 0 0 0 0 0 0 0 0 GPRESSURE: 206400 0 0 0 0 0 0 0 0 0 PRESSAVG: 206400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206400 0 0 0 0 0 0 0 0 0 ENERGY: 206400 1780.2851 3360.1383 3509.1265 710.4906 -35.4893 -1099.5074 0.0000 25229.9752 4965.0502 38420.0691 303.2929 33455.0189 38461.2656 302.8023 PRESSURE: 206500 0 0 0 0 0 0 0 0 0 GPRESSURE: 206500 0 0 0 0 0 0 0 0 0 PRESSAVG: 206500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206500 0 0 0 0 0 0 0 0 0 ENERGY: 206500 1755.1550 3368.3291 3505.3002 677.8312 -35.4820 -1078.1757 0.0000 25214.1530 4943.2133 38350.3242 301.9590 33407.1109 38394.0675 301.8959 PRESSURE: 206600 0 0 0 0 0 0 0 0 0 GPRESSURE: 206600 0 0 0 0 0 0 0 0 0 PRESSAVG: 206600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206600 0 0 0 0 0 0 0 0 0 ENERGY: 206600 1782.4716 3264.1673 3460.5400 708.8055 -35.3163 -1069.4819 0.0000 25248.0330 5019.7176 38378.9370 306.6323 33359.2194 38424.9206 300.9281 PRESSURE: 206700 0 0 0 0 0 0 0 0 0 GPRESSURE: 206700 0 0 0 0 0 0 0 0 0 PRESSAVG: 206700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206700 0 0 0 0 0 0 0 0 0 ENERGY: 206700 1770.5517 3299.1743 3498.5917 706.6123 -36.2531 -1078.3506 0.0000 25257.3869 4947.5265 38365.2397 302.2225 33417.7132 38405.5969 301.1524 PRESSURE: 206800 0 0 0 0 0 0 0 0 0 GPRESSURE: 206800 0 0 0 0 0 0 0 0 0 PRESSAVG: 206800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206800 0 0 0 0 0 0 0 0 0 ENERGY: 206800 1711.7559 3377.0369 3504.8984 734.7156 -35.1821 -1110.0939 0.0000 25243.5542 4942.2237 38368.9086 301.8985 33426.6849 38415.2437 301.6807 PRESSURE: 206900 0 0 0 0 0 0 0 0 0 GPRESSURE: 206900 0 0 0 0 0 0 0 0 0 PRESSAVG: 206900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 206900 0 0 0 0 0 0 0 0 0 ENERGY: 206900 1718.8477 3272.5586 3453.9541 702.8442 -36.3547 -1076.6274 0.0000 25252.3731 5027.3052 38314.9007 307.0958 33287.5955 38356.4999 301.1176 PRESSURE: 207000 0 0 0 0 0 0 0 0 0 GPRESSURE: 207000 0 0 0 0 0 0 0 0 0 PRESSAVG: 207000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207000 0 0 0 0 0 0 0 0 0 TIMING: 207000 CPU: 2672.82, 0.0128647/step Wall: 2692.22, 0.0129659/step, 1.06248 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 207000 1731.7390 3325.4687 3494.2617 741.1873 -37.3772 -1098.5305 0.0000 25253.3836 4958.7636 38368.8962 302.9089 33410.1326 38410.6442 301.5882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 207000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 207000 WRITING COORDINATES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 207100 0 0 0 0 0 0 0 0 0 GPRESSURE: 207100 0 0 0 0 0 0 0 0 0 PRESSAVG: 207100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207100 0 0 0 0 0 0 0 0 0 ENERGY: 207100 1719.4565 3321.0806 3491.1429 725.8198 -36.0398 -1118.8175 0.0000 25233.3568 4947.0012 38283.0006 302.1904 33335.9994 38322.5878 300.9298 PRESSURE: 207200 0 0 0 0 0 0 0 0 0 GPRESSURE: 207200 0 0 0 0 0 0 0 0 0 PRESSAVG: 207200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207200 0 0 0 0 0 0 0 0 0 ENERGY: 207200 1788.8138 3359.9637 3509.4837 724.2648 -36.6904 -1121.2069 0.0000 25250.2258 4908.9313 38383.7858 299.8648 33474.8544 38416.8939 301.1423 PRESSURE: 207300 0 0 0 0 0 0 0 0 0 GPRESSURE: 207300 0 0 0 0 0 0 0 0 0 PRESSAVG: 207300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207300 0 0 0 0 0 0 0 0 0 ENERGY: 207300 1702.4301 3324.7714 3484.0038 721.3971 -35.2454 -1089.0819 0.0000 25241.3985 4952.2797 38301.9534 302.5128 33349.6737 38342.8581 300.7894 PRESSURE: 207400 0 0 0 0 0 0 0 0 0 GPRESSURE: 207400 0 0 0 0 0 0 0 0 0 PRESSAVG: 207400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207400 0 0 0 0 0 0 0 0 0 ENERGY: 207400 1797.3733 3343.0867 3492.3841 724.3486 -35.1182 -1067.8615 0.0000 25233.8502 4793.9474 38282.0106 292.8410 33488.0633 38321.0030 299.6982 PRESSURE: 207500 0 0 0 0 0 0 0 0 0 GPRESSURE: 207500 0 0 0 0 0 0 0 0 0 PRESSAVG: 207500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207500 0 0 0 0 0 0 0 0 0 ENERGY: 207500 1734.8105 3266.1689 3491.1360 684.8958 -35.2397 -1069.7708 0.0000 25244.4137 4884.6741 38201.0886 298.3831 33316.4145 38241.0632 298.5471 PRESSURE: 207600 0 0 0 0 0 0 0 0 0 GPRESSURE: 207600 0 0 0 0 0 0 0 0 0 PRESSAVG: 207600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207600 0 0 0 0 0 0 0 0 0 ENERGY: 207600 1793.9389 3283.6247 3477.9981 720.1806 -34.9836 -1095.8360 0.0000 25261.1095 4878.7533 38284.7853 298.0214 33406.0321 38323.5220 297.8329 PRESSURE: 207700 0 0 0 0 0 0 0 0 0 GPRESSURE: 207700 0 0 0 0 0 0 0 0 0 PRESSAVG: 207700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207700 0 0 0 0 0 0 0 0 0 ENERGY: 207700 1690.5194 3311.3609 3487.0317 724.9106 -35.4894 -1060.6331 0.0000 25244.7253 4869.9406 38232.3659 297.4831 33362.4253 38273.0522 296.9525 PRESSURE: 207800 0 0 0 0 0 0 0 0 0 GPRESSURE: 207800 0 0 0 0 0 0 0 0 0 PRESSAVG: 207800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207800 0 0 0 0 0 0 0 0 0 ENERGY: 207800 1747.9752 3307.1082 3447.6782 705.2929 -35.0454 -1049.9991 0.0000 25230.7132 4890.0299 38243.7531 298.7102 33353.7232 38283.0373 298.0916 PRESSURE: 207900 0 0 0 0 0 0 0 0 0 GPRESSURE: 207900 0 0 0 0 0 0 0 0 0 PRESSAVG: 207900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 207900 0 0 0 0 0 0 0 0 0 ENERGY: 207900 1760.2199 3302.7954 3482.3519 680.9612 -34.9791 -1101.6271 0.0000 25276.6976 4884.6577 38251.0775 298.3821 33366.4197 38287.5476 298.1802 PRESSURE: 208000 0 0 0 0 0 0 0 0 0 GPRESSURE: 208000 0 0 0 0 0 0 0 0 0 PRESSAVG: 208000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208000 0 0 0 0 0 0 0 0 0 TIMING: 208000 CPU: 2685.67, 0.0128591/step Wall: 2705.18, 0.0129555/step, 1.05803 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 208000 1742.1392 3275.0646 3474.9587 709.5743 -35.2239 -1078.5516 0.0000 25268.2335 4910.7597 38266.9545 299.9765 33356.1948 38307.1597 297.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 208000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 208000 WRITING COORDINATES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 208100 0 0 0 0 0 0 0 0 0 GPRESSURE: 208100 0 0 0 0 0 0 0 0 0 PRESSAVG: 208100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208100 0 0 0 0 0 0 0 0 0 ENERGY: 208100 1786.8496 3291.0591 3482.6692 730.6103 -36.3185 -1075.2209 0.0000 25242.6449 4862.1896 38284.4833 297.0096 33422.2937 38328.9202 299.0198 PRESSURE: 208200 0 0 0 0 0 0 0 0 0 GPRESSURE: 208200 0 0 0 0 0 0 0 0 0 PRESSAVG: 208200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208200 0 0 0 0 0 0 0 0 0 ENERGY: 208200 1728.5624 3313.0041 3496.4168 698.0715 -35.3653 -1107.3561 0.0000 25256.2985 4918.4325 38268.0644 300.4452 33349.6319 38313.0393 299.0745 LDB: ============= START OF LOAD BALANCING ============== 2709.14 LDB: ============== END OF LOAD BALANCING =============== 2709.14 LDB: =============== DONE WITH MIGRATION ================ 2709.14 PRESSURE: 208300 0 0 0 0 0 0 0 0 0 GPRESSURE: 208300 0 0 0 0 0 0 0 0 0 PRESSAVG: 208300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208300 0 0 0 0 0 0 0 0 0 ENERGY: 208300 1803.3886 3298.2773 3498.9640 700.7107 -34.7178 -1070.1270 0.0000 25245.6146 4820.9547 38263.0651 294.4907 33442.1104 38301.0063 298.1633 LDB: ============= START OF LOAD BALANCING ============== 2710.46 LDB: ============== END OF LOAD BALANCING =============== 2710.46 LDB: =============== DONE WITH MIGRATION ================ 2710.46 PRESSURE: 208400 0 0 0 0 0 0 0 0 0 GPRESSURE: 208400 0 0 0 0 0 0 0 0 0 PRESSAVG: 208400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208400 0 0 0 0 0 0 0 0 0 ENERGY: 208400 1821.4563 3256.4305 3503.2715 672.1377 -34.9383 -1066.2888 0.0000 25262.2928 4916.5277 38330.8893 300.3289 33414.3615 38368.1082 297.9083 PRESSURE: 208500 0 0 0 0 0 0 0 0 0 GPRESSURE: 208500 0 0 0 0 0 0 0 0 0 PRESSAVG: 208500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208500 0 0 0 0 0 0 0 0 0 ENERGY: 208500 1817.1880 3294.6565 3491.2205 705.3152 -35.5752 -1105.3061 0.0000 25281.1691 4817.1957 38265.8636 294.2611 33448.6679 38303.8132 298.3001 PRESSURE: 208600 0 0 0 0 0 0 0 0 0 GPRESSURE: 208600 0 0 0 0 0 0 0 0 0 PRESSAVG: 208600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208600 0 0 0 0 0 0 0 0 0 ENERGY: 208600 1814.0511 3307.1317 3516.7262 695.3779 -35.2065 -1111.8692 0.0000 25272.6849 4850.2402 38309.1364 296.2797 33458.8961 38347.5702 298.8132 PRESSURE: 208700 0 0 0 0 0 0 0 0 0 GPRESSURE: 208700 0 0 0 0 0 0 0 0 0 PRESSAVG: 208700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208700 0 0 0 0 0 0 0 0 0 ENERGY: 208700 1782.1850 3317.0012 3504.8410 703.8548 -34.6553 -1101.6865 0.0000 25238.8752 4866.4616 38276.8771 297.2706 33410.4155 38316.9953 299.0918 PRESSURE: 208800 0 0 0 0 0 0 0 0 0 GPRESSURE: 208800 0 0 0 0 0 0 0 0 0 PRESSAVG: 208800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208800 0 0 0 0 0 0 0 0 0 ENERGY: 208800 1771.2867 3381.9259 3516.8078 700.3683 -35.2591 -1111.0995 0.0000 25221.6927 4832.2639 38277.9866 295.1816 33445.7228 38313.3105 298.7576 PRESSURE: 208900 0 0 0 0 0 0 0 0 0 GPRESSURE: 208900 0 0 0 0 0 0 0 0 0 PRESSAVG: 208900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 208900 0 0 0 0 0 0 0 0 0 ENERGY: 208900 1737.2456 3361.0091 3526.5256 723.8534 -34.6301 -1059.5427 0.0000 25220.0152 4879.4517 38353.9278 298.0641 33474.4761 38392.2669 299.7871 PRESSURE: 209000 0 0 0 0 0 0 0 0 0 GPRESSURE: 209000 0 0 0 0 0 0 0 0 0 PRESSAVG: 209000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209000 0 0 0 0 0 0 0 0 0 TIMING: 209000 CPU: 2698.57, 0.0128942/step Wall: 2718.16, 0.0129863/step, 1.05694 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 209000 1711.9781 3358.2817 3506.8964 729.5543 -34.1478 -1087.2951 0.0000 25219.3845 4953.0243 38357.6765 302.5583 33404.6523 38399.4301 301.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 209000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 209000 WRITING COORDINATES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 209100 0 0 0 0 0 0 0 0 0 GPRESSURE: 209100 0 0 0 0 0 0 0 0 0 PRESSAVG: 209100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209100 0 0 0 0 0 0 0 0 0 ENERGY: 209100 1751.8581 3341.1986 3485.0550 717.0344 -34.1816 -1068.3528 0.0000 25194.8158 4931.7328 38319.1602 301.2577 33387.4275 38359.2151 301.5825 PRESSURE: 209200 0 0 0 0 0 0 0 0 0 GPRESSURE: 209200 0 0 0 0 0 0 0 0 0 PRESSAVG: 209200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209200 0 0 0 0 0 0 0 0 0 ENERGY: 209200 1782.4196 3384.6034 3494.6389 733.3924 -35.1827 -1145.8172 0.0000 25225.6726 4911.6272 38351.3542 300.0295 33439.7270 38388.0731 301.0315 PRESSURE: 209300 0 0 0 0 0 0 0 0 0 GPRESSURE: 209300 0 0 0 0 0 0 0 0 0 PRESSAVG: 209300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209300 0 0 0 0 0 0 0 0 0 ENERGY: 209300 1748.1576 3295.3623 3508.5826 719.1474 -35.1923 -1090.4908 0.0000 25242.3188 5023.7799 38411.6655 306.8804 33387.8856 38460.1172 301.5155 PRESSURE: 209400 0 0 0 0 0 0 0 0 0 GPRESSURE: 209400 0 0 0 0 0 0 0 0 0 PRESSAVG: 209400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209400 0 0 0 0 0 0 0 0 0 ENERGY: 209400 1799.5448 3299.4872 3505.4915 721.0686 -34.6923 -1094.8135 0.0000 25266.8794 4970.1380 38433.1036 303.6037 33462.9656 38468.9866 302.9540 PRESSURE: 209500 0 0 0 0 0 0 0 0 0 GPRESSURE: 209500 0 0 0 0 0 0 0 0 0 PRESSAVG: 209500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209500 0 0 0 0 0 0 0 0 0 ENERGY: 209500 1787.2838 3286.7282 3524.1705 695.5522 -34.5914 -1106.1656 0.0000 25265.2764 4930.3233 38348.5774 301.1716 33418.2540 38388.9782 301.9838 PRESSURE: 209600 0 0 0 0 0 0 0 0 0 GPRESSURE: 209600 0 0 0 0 0 0 0 0 0 PRESSAVG: 209600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209600 0 0 0 0 0 0 0 0 0 ENERGY: 209600 1785.1457 3344.0503 3483.6690 721.6406 -35.4291 -1096.4535 0.0000 25253.0636 4865.9093 38321.5959 297.2368 33455.6866 38360.3407 300.2067 PRESSURE: 209700 0 0 0 0 0 0 0 0 0 GPRESSURE: 209700 0 0 0 0 0 0 0 0 0 PRESSAVG: 209700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209700 0 0 0 0 0 0 0 0 0 ENERGY: 209700 1765.9422 3318.0718 3498.8111 682.6527 -36.1846 -1054.1829 0.0000 25247.9830 4937.6221 38360.7154 301.6174 33423.0933 38397.8930 300.6153 PRESSURE: 209800 0 0 0 0 0 0 0 0 0 GPRESSURE: 209800 0 0 0 0 0 0 0 0 0 PRESSAVG: 209800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209800 0 0 0 0 0 0 0 0 0 ENERGY: 209800 1789.6557 3333.9131 3522.6754 710.1797 -36.1362 -1129.0189 0.0000 25240.4895 4937.2874 38369.0458 301.5970 33431.7583 38410.2129 299.8963 PRESSURE: 209900 0 0 0 0 0 0 0 0 0 GPRESSURE: 209900 0 0 0 0 0 0 0 0 0 PRESSAVG: 209900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 209900 0 0 0 0 0 0 0 0 0 ENERGY: 209900 1739.0944 3294.8592 3502.7830 706.9412 -34.6781 -1062.6091 0.0000 25213.6803 4941.9772 38302.0481 301.8835 33360.0709 38338.0136 300.3570 PRESSURE: 210000 0 0 0 0 0 0 0 0 0 GPRESSURE: 210000 0 0 0 0 0 0 0 0 0 PRESSAVG: 210000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210000 0 0 0 0 0 0 0 0 0 TIMING: 210000 CPU: 2711.43, 0.0128581/step Wall: 2731.12, 0.0129546/step, 1.05076 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210000 1777.3795 3284.5941 3516.0797 714.2677 -35.6279 -1104.2363 0.0000 25222.4519 4859.8627 38234.7715 296.8675 33374.9088 38278.2540 299.0892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 210100 0 0 0 0 0 0 0 0 0 GPRESSURE: 210100 0 0 0 0 0 0 0 0 0 PRESSAVG: 210100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210100 0 0 0 0 0 0 0 0 0 ENERGY: 210100 1772.0812 3313.0059 3488.3005 698.8045 -34.8400 -1097.6172 0.0000 25221.5351 4895.8193 38257.0894 299.0639 33361.2701 38293.1871 298.7973 PRESSURE: 210200 0 0 0 0 0 0 0 0 0 GPRESSURE: 210200 0 0 0 0 0 0 0 0 0 PRESSAVG: 210200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210200 0 0 0 0 0 0 0 0 0 ENERGY: 210200 1693.5904 3340.7901 3497.8346 683.5550 -34.6368 -1070.2233 0.0000 25227.6783 4841.0625 38179.6510 295.7190 33338.5884 38216.4274 297.4382 PRESSURE: 210300 0 0 0 0 0 0 0 0 0 GPRESSURE: 210300 0 0 0 0 0 0 0 0 0 PRESSAVG: 210300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210300 0 0 0 0 0 0 0 0 0 ENERGY: 210300 1674.5870 3280.5405 3519.1474 686.3339 -34.5598 -1076.9478 0.0000 25223.2830 4896.2914 38168.6756 299.0927 33272.3842 38209.4140 296.3716 PRESSURE: 210400 0 0 0 0 0 0 0 0 0 GPRESSURE: 210400 0 0 0 0 0 0 0 0 0 PRESSAVG: 210400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210400 0 0 0 0 0 0 0 0 0 ENERGY: 210400 1765.4458 3317.9601 3528.6608 698.8595 -34.0970 -1116.8263 0.0000 25229.8646 4787.3428 38177.2102 292.4375 33389.8674 38212.3999 296.3167 PRESSURE: 210500 0 0 0 0 0 0 0 0 0 GPRESSURE: 210500 0 0 0 0 0 0 0 0 0 PRESSAVG: 210500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210500 0 0 0 0 0 0 0 0 0 ENERGY: 210500 1719.7041 3285.7789 3530.7478 712.6458 -34.5378 -1134.2986 0.0000 25239.2841 4893.1149 38212.4392 298.8987 33319.3244 38255.0936 296.3734 PRESSURE: 210600 0 0 0 0 0 0 0 0 0 GPRESSURE: 210600 0 0 0 0 0 0 0 0 0 PRESSAVG: 210600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210600 0 0 0 0 0 0 0 0 0 ENERGY: 210600 1788.7302 3294.8339 3501.9380 701.5834 -36.2559 -1145.2544 0.0000 25242.1250 4809.4650 38157.1652 293.7889 33347.7002 38193.2148 296.2740 PRESSURE: 210700 0 0 0 0 0 0 0 0 0 GPRESSURE: 210700 0 0 0 0 0 0 0 0 0 PRESSAVG: 210700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210700 0 0 0 0 0 0 0 0 0 ENERGY: 210700 1735.8428 3285.1794 3516.6370 724.2901 -35.8220 -1097.2981 0.0000 25231.3964 4837.2148 38197.4403 295.4840 33360.2255 38233.5535 296.0093 PRESSURE: 210800 0 0 0 0 0 0 0 0 0 GPRESSURE: 210800 0 0 0 0 0 0 0 0 0 PRESSAVG: 210800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210800 0 0 0 0 0 0 0 0 0 ENERGY: 210800 1718.7970 3262.3640 3503.1104 749.6393 -35.4021 -1139.1214 0.0000 25229.9988 4862.9197 38152.3057 297.0542 33289.3860 38190.9349 296.0019 PRESSURE: 210900 0 0 0 0 0 0 0 0 0 GPRESSURE: 210900 0 0 0 0 0 0 0 0 0 PRESSAVG: 210900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 210900 0 0 0 0 0 0 0 0 0 ENERGY: 210900 1694.7493 3320.1339 3501.7717 719.5446 -36.5933 -1086.4584 0.0000 25220.1885 4790.5177 38123.8540 292.6315 33333.3363 38165.9131 294.2937 PRESSURE: 211000 0 0 0 0 0 0 0 0 0 GPRESSURE: 211000 0 0 0 0 0 0 0 0 0 PRESSAVG: 211000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211000 0 0 0 0 0 0 0 0 0 TIMING: 211000 CPU: 2724.32, 0.0128896/step Wall: 2744.1, 0.0129832/step, 1.04947 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 211000 1677.8237 3341.2562 3473.2600 703.5271 -36.3110 -1098.3037 0.0000 25232.8772 4806.1729 38100.3023 293.5878 33294.1294 38137.2086 294.1222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 211000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 211000 WRITING COORDINATES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211100 0 0 0 0 0 0 0 0 0 GPRESSURE: 211100 0 0 0 0 0 0 0 0 0 PRESSAVG: 211100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211100 0 0 0 0 0 0 0 0 0 ENERGY: 211100 1718.2259 3265.9703 3506.0230 707.0209 -35.2003 -1061.3148 0.0000 25210.6892 4767.0753 38078.4894 291.1995 33311.4141 38120.4258 293.5832 PRESSURE: 211200 0 0 0 0 0 0 0 0 0 GPRESSURE: 211200 0 0 0 0 0 0 0 0 0 PRESSAVG: 211200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211200 0 0 0 0 0 0 0 0 0 ENERGY: 211200 1676.4523 3296.6738 3485.1958 717.8492 -34.4866 -1099.7976 0.0000 25207.2655 4860.2947 38109.4471 296.8939 33249.1524 38148.3658 294.6444 PRESSURE: 211300 0 0 0 0 0 0 0 0 0 GPRESSURE: 211300 0 0 0 0 0 0 0 0 0 PRESSAVG: 211300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211300 0 0 0 0 0 0 0 0 0 ENERGY: 211300 1704.8482 3268.4598 3484.5089 725.4182 -35.9271 -1104.4233 0.0000 25220.3719 4814.2410 38077.4976 294.0806 33263.2566 38116.3163 294.4978 PRESSURE: 211400 0 0 0 0 0 0 0 0 0 GPRESSURE: 211400 0 0 0 0 0 0 0 0 0 PRESSAVG: 211400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211400 0 0 0 0 0 0 0 0 0 ENERGY: 211400 1712.8217 3318.3043 3455.4927 694.4493 -36.0189 -1096.6839 0.0000 25234.9560 4829.0199 38112.3411 294.9834 33283.3212 38151.2541 292.6572 PRESSURE: 211500 0 0 0 0 0 0 0 0 0 GPRESSURE: 211500 0 0 0 0 0 0 0 0 0 PRESSAVG: 211500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211500 0 0 0 0 0 0 0 0 0 ENERGY: 211500 1711.4593 3304.1204 3499.9476 726.9173 -35.8680 -1070.4924 0.0000 25217.0357 4867.8266 38220.9465 297.3539 33353.1199 38255.9489 294.0906 PRESSURE: 211600 0 0 0 0 0 0 0 0 0 GPRESSURE: 211600 0 0 0 0 0 0 0 0 0 PRESSAVG: 211600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211600 0 0 0 0 0 0 0 0 0 ENERGY: 211600 1720.6813 3282.9389 3476.9525 746.7439 -36.3905 -1079.4536 0.0000 25223.2756 4881.2536 38216.0018 298.1741 33334.7482 38256.6252 296.3572 PRESSURE: 211700 0 0 0 0 0 0 0 0 0 GPRESSURE: 211700 0 0 0 0 0 0 0 0 0 PRESSAVG: 211700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211700 0 0 0 0 0 0 0 0 0 ENERGY: 211700 1702.0988 3353.7757 3512.8637 701.3720 -35.7376 -1138.0075 0.0000 25275.8192 4833.5875 38205.7718 295.2624 33372.1843 38248.4352 294.5629 PRESSURE: 211800 0 0 0 0 0 0 0 0 0 GPRESSURE: 211800 0 0 0 0 0 0 0 0 0 PRESSAVG: 211800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211800 0 0 0 0 0 0 0 0 0 ENERGY: 211800 1740.5608 3324.1708 3509.3068 673.3724 -35.0405 -1074.3109 0.0000 25231.6231 4893.4596 38263.1421 298.9197 33369.6825 38303.1777 296.2300 PRESSURE: 211900 0 0 0 0 0 0 0 0 0 GPRESSURE: 211900 0 0 0 0 0 0 0 0 0 PRESSAVG: 211900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 211900 0 0 0 0 0 0 0 0 0 ENERGY: 211900 1781.5032 3248.6441 3476.4528 758.8634 -34.1620 -1100.9037 0.0000 25243.3869 4916.3432 38290.1279 300.3176 33373.7848 38329.2162 298.8802 PRESSURE: 212000 0 0 0 0 0 0 0 0 0 GPRESSURE: 212000 0 0 0 0 0 0 0 0 0 PRESSAVG: 212000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212000 0 0 0 0 0 0 0 0 0 TIMING: 212000 CPU: 2737.17, 0.0128551/step Wall: 2757.05, 0.0129501/step, 1.0432 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 212000 1783.3401 3258.6781 3487.7933 708.1567 -34.6190 -1099.2966 0.0000 25221.9580 4922.0274 38248.0380 300.6648 33326.0106 38289.5951 298.5196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 212000 WRITING COORDINATES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 212100 0 0 0 0 0 0 0 0 0 GPRESSURE: 212100 0 0 0 0 0 0 0 0 0 PRESSAVG: 212100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212100 0 0 0 0 0 0 0 0 0 ENERGY: 212100 1725.6185 3402.0336 3470.6393 706.8121 -33.7580 -1064.0995 0.0000 25225.1172 4924.0523 38356.4155 300.7885 33432.3632 38397.2118 300.3010 PRESSURE: 212200 0 0 0 0 0 0 0 0 0 GPRESSURE: 212200 0 0 0 0 0 0 0 0 0 PRESSAVG: 212200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212200 0 0 0 0 0 0 0 0 0 ENERGY: 212200 1768.4898 3469.7316 3494.1134 700.1157 -34.1115 -1117.6435 0.0000 25245.2962 4816.8446 38342.8364 294.2397 33525.9918 38379.6229 300.1800 LDB: ============= START OF LOAD BALANCING ============== 2761.02 LDB: ============== END OF LOAD BALANCING =============== 2761.02 LDB: =============== DONE WITH MIGRATION ================ 2761.02 PRESSURE: 212300 0 0 0 0 0 0 0 0 0 GPRESSURE: 212300 0 0 0 0 0 0 0 0 0 PRESSAVG: 212300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212300 0 0 0 0 0 0 0 0 0 ENERGY: 212300 1735.2142 3292.8376 3508.8510 728.7945 -35.7332 -1085.1807 0.0000 25232.8266 4916.1864 38293.7964 300.3080 33377.6100 38329.5999 299.5082 LDB: ============= START OF LOAD BALANCING ============== 2762.34 LDB: ============== END OF LOAD BALANCING =============== 2762.34 LDB: =============== DONE WITH MIGRATION ================ 2762.34 PRESSURE: 212400 0 0 0 0 0 0 0 0 0 GPRESSURE: 212400 0 0 0 0 0 0 0 0 0 PRESSAVG: 212400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212400 0 0 0 0 0 0 0 0 0 ENERGY: 212400 1714.2239 3326.6572 3524.7809 695.3611 -35.4737 -1076.6269 0.0000 25237.2350 4944.0962 38330.2537 302.0129 33386.1575 38372.3372 299.7372 PRESSURE: 212500 0 0 0 0 0 0 0 0 0 GPRESSURE: 212500 0 0 0 0 0 0 0 0 0 PRESSAVG: 212500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212500 0 0 0 0 0 0 0 0 0 ENERGY: 212500 1766.5888 3371.1018 3496.2121 691.0783 -34.6247 -1070.1595 0.0000 25255.3307 4866.2402 38341.7677 297.2570 33475.5274 38380.2358 301.0296 PRESSURE: 212600 0 0 0 0 0 0 0 0 0 GPRESSURE: 212600 0 0 0 0 0 0 0 0 0 PRESSAVG: 212600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212600 0 0 0 0 0 0 0 0 0 ENERGY: 212600 1763.1294 3340.9168 3474.7076 680.2870 -35.4901 -1115.2141 0.0000 25267.2468 4918.6162 38294.1997 300.4565 33375.5834 38336.7290 299.8500 PRESSURE: 212700 0 0 0 0 0 0 0 0 0 GPRESSURE: 212700 0 0 0 0 0 0 0 0 0 PRESSAVG: 212700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212700 0 0 0 0 0 0 0 0 0 ENERGY: 212700 1720.8255 3397.3131 3481.6193 721.8886 -36.2137 -1109.4276 0.0000 25243.4662 4883.7842 38303.2556 298.3287 33419.4714 38344.5554 298.8901 PRESSURE: 212800 0 0 0 0 0 0 0 0 0 GPRESSURE: 212800 0 0 0 0 0 0 0 0 0 PRESSAVG: 212800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212800 0 0 0 0 0 0 0 0 0 ENERGY: 212800 1727.9715 3331.1873 3485.8834 727.5792 -35.2515 -1044.7246 0.0000 25205.0993 4900.1473 38297.8919 299.3283 33397.7446 38338.2124 298.3196 PRESSURE: 212900 0 0 0 0 0 0 0 0 0 GPRESSURE: 212900 0 0 0 0 0 0 0 0 0 PRESSAVG: 212900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 212900 0 0 0 0 0 0 0 0 0 ENERGY: 212900 1780.4834 3322.2156 3493.3779 716.5610 -35.3647 -1084.6258 0.0000 25208.6905 4876.8037 38278.1418 297.9023 33401.3380 38316.1486 300.8129 PRESSURE: 213000 0 0 0 0 0 0 0 0 0 GPRESSURE: 213000 0 0 0 0 0 0 0 0 0 PRESSAVG: 213000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213000 0 0 0 0 0 0 0 0 0 TIMING: 213000 CPU: 2750.06, 0.0128916/step Wall: 2770.04, 0.0129876/step, 1.04262 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 213000 1767.1448 3302.4848 3508.2404 736.5020 -35.4569 -1079.7597 0.0000 25208.5220 4874.4925 38282.1700 297.7611 33407.6775 38324.8593 298.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 213000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 213000 WRITING COORDINATES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 213100 0 0 0 0 0 0 0 0 0 GPRESSURE: 213100 0 0 0 0 0 0 0 0 0 PRESSAVG: 213100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213100 0 0 0 0 0 0 0 0 0 ENERGY: 213100 1759.5719 3326.4352 3495.2457 713.2219 -35.6011 -1071.7837 0.0000 25228.7414 4920.3959 38336.2271 300.5652 33415.8312 38379.2939 299.5903 PRESSURE: 213200 0 0 0 0 0 0 0 0 0 GPRESSURE: 213200 0 0 0 0 0 0 0 0 0 PRESSAVG: 213200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213200 0 0 0 0 0 0 0 0 0 ENERGY: 213200 1796.3049 3380.4238 3528.5564 688.0954 -36.3331 -1086.5669 0.0000 25219.0869 4822.1220 38311.6893 294.5621 33489.5673 38348.2602 301.4554 PRESSURE: 213300 0 0 0 0 0 0 0 0 0 GPRESSURE: 213300 0 0 0 0 0 0 0 0 0 PRESSAVG: 213300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213300 0 0 0 0 0 0 0 0 0 ENERGY: 213300 1754.2647 3309.2383 3518.3586 722.9126 -37.8159 -1068.2122 0.0000 25236.6895 4925.6015 38361.0370 300.8832 33435.4355 38406.7342 301.1370 PRESSURE: 213400 0 0 0 0 0 0 0 0 0 GPRESSURE: 213400 0 0 0 0 0 0 0 0 0 PRESSAVG: 213400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213400 0 0 0 0 0 0 0 0 0 ENERGY: 213400 1820.6242 3276.3973 3500.0109 726.1117 -36.9475 -1112.4064 0.0000 25257.7025 4921.4377 38352.9303 300.6288 33431.4927 38394.9438 302.0975 PRESSURE: 213500 0 0 0 0 0 0 0 0 0 GPRESSURE: 213500 0 0 0 0 0 0 0 0 0 PRESSAVG: 213500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213500 0 0 0 0 0 0 0 0 0 ENERGY: 213500 1751.3900 3322.1440 3489.9607 735.4827 -36.2995 -1088.8357 0.0000 25251.3699 4931.1078 38356.3200 301.2195 33425.2122 38394.4542 300.6414 PRESSURE: 213600 0 0 0 0 0 0 0 0 0 GPRESSURE: 213600 0 0 0 0 0 0 0 0 0 PRESSAVG: 213600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213600 0 0 0 0 0 0 0 0 0 ENERGY: 213600 1717.0452 3280.7048 3448.0131 702.6494 -34.3896 -1102.5841 0.0000 25251.0609 4987.7689 38250.2687 304.6807 33262.4997 38294.6590 300.7668 PRESSURE: 213700 0 0 0 0 0 0 0 0 0 GPRESSURE: 213700 0 0 0 0 0 0 0 0 0 PRESSAVG: 213700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213700 0 0 0 0 0 0 0 0 0 ENERGY: 213700 1699.0928 3279.5820 3484.0812 759.4480 -34.5034 -1047.9979 0.0000 25213.8772 4946.3596 38299.9394 302.1512 33353.5798 38338.0569 299.3033 PRESSURE: 213800 0 0 0 0 0 0 0 0 0 GPRESSURE: 213800 0 0 0 0 0 0 0 0 0 PRESSAVG: 213800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213800 0 0 0 0 0 0 0 0 0 ENERGY: 213800 1770.3330 3373.5111 3441.2325 688.4135 -34.0907 -1149.6876 0.0000 25250.2059 4960.1156 38300.0334 302.9915 33339.9177 38337.6278 300.2862 PRESSURE: 213900 0 0 0 0 0 0 0 0 0 GPRESSURE: 213900 0 0 0 0 0 0 0 0 0 PRESSAVG: 213900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 213900 0 0 0 0 0 0 0 0 0 ENERGY: 213900 1750.6207 3256.1350 3506.6068 731.7332 -34.2396 -1088.6600 0.0000 25246.6198 4949.3893 38318.2050 302.3362 33368.8158 38359.0947 301.4690 PRESSURE: 214000 0 0 0 0 0 0 0 0 0 GPRESSURE: 214000 0 0 0 0 0 0 0 0 0 PRESSAVG: 214000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214000 0 0 0 0 0 0 0 0 0 TIMING: 214000 CPU: 2762.94, 0.0128725/step Wall: 2783, 0.0129645/step, 1.03716 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 214000 1760.6003 3366.6367 3515.3191 713.5115 -33.9012 -1120.1518 0.0000 25244.0443 4963.1009 38409.1597 303.1738 33446.0588 38454.4355 300.5260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 214000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 214000 WRITING COORDINATES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 214100 0 0 0 0 0 0 0 0 0 GPRESSURE: 214100 0 0 0 0 0 0 0 0 0 PRESSAVG: 214100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214100 0 0 0 0 0 0 0 0 0 ENERGY: 214100 1753.5937 3350.9269 3480.7648 750.5934 -36.0897 -1094.6248 0.0000 25241.3638 4908.8363 38355.3645 299.8590 33446.5282 38393.5698 301.8144 PRESSURE: 214200 0 0 0 0 0 0 0 0 0 GPRESSURE: 214200 0 0 0 0 0 0 0 0 0 PRESSAVG: 214200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214200 0 0 0 0 0 0 0 0 0 ENERGY: 214200 1764.0038 3421.0655 3530.8880 701.2184 -36.3591 -1121.9835 0.0000 25262.7780 4939.7334 38461.3444 301.7464 33521.6111 38499.1484 301.7666 PRESSURE: 214300 0 0 0 0 0 0 0 0 0 GPRESSURE: 214300 0 0 0 0 0 0 0 0 0 PRESSAVG: 214300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214300 0 0 0 0 0 0 0 0 0 ENERGY: 214300 1787.0724 3361.8222 3545.0426 726.2016 -35.8811 -1081.5849 0.0000 25263.1493 4952.0540 38517.8761 302.4990 33565.8222 38557.0515 305.8384 PRESSURE: 214400 0 0 0 0 0 0 0 0 0 GPRESSURE: 214400 0 0 0 0 0 0 0 0 0 PRESSAVG: 214400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214400 0 0 0 0 0 0 0 0 0 ENERGY: 214400 1785.4268 3386.0080 3480.4936 706.3783 -35.9726 -1085.6247 0.0000 25227.8180 4910.9943 38375.5218 299.9909 33464.5274 38417.4139 302.8680 PRESSURE: 214500 0 0 0 0 0 0 0 0 0 GPRESSURE: 214500 0 0 0 0 0 0 0 0 0 PRESSAVG: 214500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214500 0 0 0 0 0 0 0 0 0 ENERGY: 214500 1768.5978 3387.9265 3462.9937 689.2315 -36.5047 -1087.5379 0.0000 25255.0391 4925.5368 38365.2829 300.8792 33439.7460 38407.5953 302.5071 PRESSURE: 214600 0 0 0 0 0 0 0 0 0 GPRESSURE: 214600 0 0 0 0 0 0 0 0 0 PRESSAVG: 214600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214600 0 0 0 0 0 0 0 0 0 ENERGY: 214600 1779.1636 3391.2408 3492.4495 694.0190 -36.6837 -1105.1303 0.0000 25256.9561 4848.1631 38320.1782 296.1528 33472.0151 38362.1682 300.4855 PRESSURE: 214700 0 0 0 0 0 0 0 0 0 GPRESSURE: 214700 0 0 0 0 0 0 0 0 0 PRESSAVG: 214700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214700 0 0 0 0 0 0 0 0 0 ENERGY: 214700 1761.2286 3329.3966 3528.8047 701.2923 -36.5338 -1106.4228 0.0000 25230.7860 4887.6496 38296.2013 298.5648 33408.5517 38334.9639 298.5939 PRESSURE: 214800 0 0 0 0 0 0 0 0 0 GPRESSURE: 214800 0 0 0 0 0 0 0 0 0 PRESSAVG: 214800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214800 0 0 0 0 0 0 0 0 0 ENERGY: 214800 1737.4361 3312.3296 3533.0832 727.0598 -35.8441 -1073.2904 0.0000 25241.4498 4872.8608 38315.0847 297.6615 33442.2240 38355.3493 298.6699 PRESSURE: 214900 0 0 0 0 0 0 0 0 0 GPRESSURE: 214900 0 0 0 0 0 0 0 0 0 PRESSAVG: 214900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 214900 0 0 0 0 0 0 0 0 0 ENERGY: 214900 1742.6195 3301.3317 3505.2367 706.1916 -36.6359 -1086.0066 0.0000 25261.2095 4865.4237 38259.3701 297.2072 33393.9464 38298.5414 298.4287 PRESSURE: 215000 0 0 0 0 0 0 0 0 0 GPRESSURE: 215000 0 0 0 0 0 0 0 0 0 PRESSAVG: 215000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215000 0 0 0 0 0 0 0 0 0 TIMING: 215000 CPU: 2775.8, 0.0128623/step Wall: 2795.96, 0.012958/step, 1.03304 hours remaining, 92.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 215000 1799.2886 3295.5282 3485.7998 716.7612 -36.6466 -1058.0737 0.0000 25247.3614 4886.6602 38336.6790 298.5044 33450.0188 38376.7479 298.2205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215100 0 0 0 0 0 0 0 0 0 GPRESSURE: 215100 0 0 0 0 0 0 0 0 0 PRESSAVG: 215100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215100 0 0 0 0 0 0 0 0 0 ENERGY: 215100 1747.4682 3316.4992 3472.9502 722.7711 -35.3623 -1081.9560 0.0000 25241.0710 4881.3299 38264.7713 298.1788 33383.4414 38300.9527 299.6609 PRESSURE: 215200 0 0 0 0 0 0 0 0 0 GPRESSURE: 215200 0 0 0 0 0 0 0 0 0 PRESSAVG: 215200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215200 0 0 0 0 0 0 0 0 0 ENERGY: 215200 1811.8644 3305.9951 3490.6729 688.8284 -36.5933 -1129.4513 0.0000 25281.5400 4918.2075 38331.0637 300.4315 33412.8562 38366.1185 297.7350 PRESSURE: 215300 0 0 0 0 0 0 0 0 0 GPRESSURE: 215300 0 0 0 0 0 0 0 0 0 PRESSAVG: 215300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215300 0 0 0 0 0 0 0 0 0 ENERGY: 215300 1744.9378 3261.0196 3488.2458 707.6056 -36.5542 -1035.4570 0.0000 25247.9381 4928.5065 38306.2423 301.0606 33377.7358 38345.5483 299.4786 PRESSURE: 215400 0 0 0 0 0 0 0 0 0 GPRESSURE: 215400 0 0 0 0 0 0 0 0 0 PRESSAVG: 215400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215400 0 0 0 0 0 0 0 0 0 ENERGY: 215400 1770.5535 3341.4063 3530.9069 683.7242 -35.7350 -1096.4017 0.0000 25248.9515 4846.2449 38289.6507 296.0356 33443.4058 38326.8320 298.5019 PRESSURE: 215500 0 0 0 0 0 0 0 0 0 GPRESSURE: 215500 0 0 0 0 0 0 0 0 0 PRESSAVG: 215500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215500 0 0 0 0 0 0 0 0 0 ENERGY: 215500 1750.0188 3322.4088 3501.8357 722.7586 -36.9875 -1073.6727 0.0000 25248.9351 4924.6158 38359.9127 300.8229 33435.2968 38400.0626 297.9036 PRESSURE: 215600 0 0 0 0 0 0 0 0 0 GPRESSURE: 215600 0 0 0 0 0 0 0 0 0 PRESSAVG: 215600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215600 0 0 0 0 0 0 0 0 0 ENERGY: 215600 1815.3818 3296.4359 3500.8033 716.9649 -37.8437 -1129.1500 0.0000 25281.8641 5021.5101 38465.9665 306.7418 33444.4564 38506.7564 303.6075 PRESSURE: 215700 0 0 0 0 0 0 0 0 0 GPRESSURE: 215700 0 0 0 0 0 0 0 0 0 PRESSAVG: 215700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215700 0 0 0 0 0 0 0 0 0 ENERGY: 215700 1843.8188 3276.0788 3509.8505 732.7886 -37.8693 -1122.2724 0.0000 25284.1842 4938.5575 38425.1367 301.6746 33486.5792 38463.3234 303.2352 PRESSURE: 215800 0 0 0 0 0 0 0 0 0 GPRESSURE: 215800 0 0 0 0 0 0 0 0 0 PRESSAVG: 215800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215800 0 0 0 0 0 0 0 0 0 ENERGY: 215800 1746.7204 3294.5204 3494.0471 709.7502 -37.3423 -1086.2104 0.0000 25269.0052 4985.2724 38375.7630 304.5282 33390.4906 38416.9245 301.7976 PRESSURE: 215900 0 0 0 0 0 0 0 0 0 GPRESSURE: 215900 0 0 0 0 0 0 0 0 0 PRESSAVG: 215900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 215900 0 0 0 0 0 0 0 0 0 ENERGY: 215900 1744.9864 3348.6430 3502.8376 724.5536 -36.4202 -1081.7457 0.0000 25248.3814 4953.6009 38404.8371 302.5935 33451.2361 38444.3603 302.0029 PRESSURE: 216000 0 0 0 0 0 0 0 0 0 GPRESSURE: 216000 0 0 0 0 0 0 0 0 0 PRESSAVG: 216000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216000 0 0 0 0 0 0 0 0 0 TIMING: 216000 CPU: 2788.66, 0.0128665/step Wall: 2808.92, 0.01296/step, 1.0296 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 216000 1791.8296 3287.5438 3530.9585 711.9299 -36.6203 -1082.4147 0.0000 25266.3085 4925.1896 38394.7249 300.8580 33469.5353 38431.6775 302.7208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 216000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 216000 WRITING COORDINATES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 216100 0 0 0 0 0 0 0 0 0 GPRESSURE: 216100 0 0 0 0 0 0 0 0 0 PRESSAVG: 216100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216100 0 0 0 0 0 0 0 0 0 ENERGY: 216100 1784.5467 3307.5849 3512.6699 706.3056 -35.9831 -1105.8083 0.0000 25245.7335 4876.2160 38291.2653 297.8664 33415.0493 38332.1753 300.8894 PRESSURE: 216200 0 0 0 0 0 0 0 0 0 GPRESSURE: 216200 0 0 0 0 0 0 0 0 0 PRESSAVG: 216200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216200 0 0 0 0 0 0 0 0 0 ENERGY: 216200 1794.0121 3316.6307 3511.8248 732.1408 -35.8423 -1127.8118 0.0000 25246.1158 4832.7999 38269.8699 295.2143 33437.0700 38306.1817 298.8279 LDB: ============= START OF LOAD BALANCING ============== 2812.89 LDB: ============== END OF LOAD BALANCING =============== 2812.89 LDB: =============== DONE WITH MIGRATION ================ 2812.89 PRESSURE: 216300 0 0 0 0 0 0 0 0 0 GPRESSURE: 216300 0 0 0 0 0 0 0 0 0 PRESSAVG: 216300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216300 0 0 0 0 0 0 0 0 0 ENERGY: 216300 1725.9957 3301.0750 3494.6930 738.3969 -36.4416 -1139.0006 0.0000 25237.4321 4865.0252 38187.1757 297.1828 33322.1504 38230.7377 297.8549 LDB: ============= START OF LOAD BALANCING ============== 2814.21 LDB: ============== END OF LOAD BALANCING =============== 2814.21 LDB: =============== DONE WITH MIGRATION ================ 2814.21 PRESSURE: 216400 0 0 0 0 0 0 0 0 0 GPRESSURE: 216400 0 0 0 0 0 0 0 0 0 PRESSAVG: 216400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216400 0 0 0 0 0 0 0 0 0 ENERGY: 216400 1734.3131 3227.3318 3529.3760 710.5306 -36.6903 -1077.1229 0.0000 25227.9395 4888.1993 38203.8772 298.5984 33315.6779 38248.4192 296.8852 PRESSURE: 216500 0 0 0 0 0 0 0 0 0 GPRESSURE: 216500 0 0 0 0 0 0 0 0 0 PRESSAVG: 216500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216500 0 0 0 0 0 0 0 0 0 ENERGY: 216500 1708.9248 3346.8863 3520.7413 714.2737 -35.1038 -1146.7913 0.0000 25254.4358 4833.5317 38196.8986 295.2590 33363.3669 38234.7656 297.7564 PRESSURE: 216600 0 0 0 0 0 0 0 0 0 GPRESSURE: 216600 0 0 0 0 0 0 0 0 0 PRESSAVG: 216600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216600 0 0 0 0 0 0 0 0 0 ENERGY: 216600 1789.4056 3304.7399 3518.3042 741.3187 -35.7327 -1135.0617 0.0000 25255.1976 4846.9485 38285.1201 296.0786 33438.1716 38320.3386 297.0912 PRESSURE: 216700 0 0 0 0 0 0 0 0 0 GPRESSURE: 216700 0 0 0 0 0 0 0 0 0 PRESSAVG: 216700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216700 0 0 0 0 0 0 0 0 0 ENERGY: 216700 1772.2132 3404.9848 3493.2292 669.4576 -35.5615 -1100.8021 0.0000 25250.8343 4805.9838 38260.3392 293.5762 33454.3555 38297.0843 298.8454 PRESSURE: 216800 0 0 0 0 0 0 0 0 0 GPRESSURE: 216800 0 0 0 0 0 0 0 0 0 PRESSAVG: 216800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216800 0 0 0 0 0 0 0 0 0 ENERGY: 216800 1727.5849 3231.5756 3490.1005 721.8708 -36.4377 -1081.1845 0.0000 25229.1776 4884.6058 38167.2929 298.3789 33282.6871 38209.5104 296.4950 PRESSURE: 216900 0 0 0 0 0 0 0 0 0 GPRESSURE: 216900 0 0 0 0 0 0 0 0 0 PRESSAVG: 216900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 216900 0 0 0 0 0 0 0 0 0 ENERGY: 216900 1738.5943 3311.6319 3451.9711 662.3087 -36.2620 -1156.1652 0.0000 25261.4112 4888.4002 38121.8902 298.6107 33233.4900 38163.6693 295.4501 PRESSURE: 217000 0 0 0 0 0 0 0 0 0 GPRESSURE: 217000 0 0 0 0 0 0 0 0 0 PRESSAVG: 217000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217000 0 0 0 0 0 0 0 0 0 TIMING: 217000 CPU: 2801.56, 0.0128912/step Wall: 2821.91, 0.0129865/step, 1.0281 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 217000 1733.8005 3279.9016 3473.6282 691.1667 -35.6883 -1120.9736 0.0000 25259.8048 4855.6517 38137.2916 296.6102 33281.6399 38176.3728 295.5021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 217000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 217000 WRITING COORDINATES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 217100 0 0 0 0 0 0 0 0 0 GPRESSURE: 217100 0 0 0 0 0 0 0 0 0 PRESSAVG: 217100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217100 0 0 0 0 0 0 0 0 0 ENERGY: 217100 1768.4150 3294.8457 3470.0131 704.1713 -35.3610 -1134.0744 0.0000 25264.6755 4894.6006 38227.2857 298.9894 33332.6851 38270.4831 296.4340 PRESSURE: 217200 0 0 0 0 0 0 0 0 0 GPRESSURE: 217200 0 0 0 0 0 0 0 0 0 PRESSAVG: 217200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217200 0 0 0 0 0 0 0 0 0 ENERGY: 217200 1772.9538 3404.0861 3460.5236 690.3787 -36.1896 -1098.1098 0.0000 25278.8723 4793.5741 38266.0893 292.8182 33472.5152 38300.8136 297.6021 PRESSURE: 217300 0 0 0 0 0 0 0 0 0 GPRESSURE: 217300 0 0 0 0 0 0 0 0 0 PRESSAVG: 217300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217300 0 0 0 0 0 0 0 0 0 ENERGY: 217300 1808.4723 3266.3646 3489.3930 698.0536 -36.4603 -1077.1030 0.0000 25271.2441 4843.5509 38263.5151 295.8710 33419.9642 38297.0946 298.1691 PRESSURE: 217400 0 0 0 0 0 0 0 0 0 GPRESSURE: 217400 0 0 0 0 0 0 0 0 0 PRESSAVG: 217400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217400 0 0 0 0 0 0 0 0 0 ENERGY: 217400 1766.1627 3285.0077 3521.1030 730.8206 -36.4772 -1075.3840 0.0000 25258.0321 4885.8733 38335.1381 298.4563 33449.2648 38371.0789 298.5200 PRESSURE: 217500 0 0 0 0 0 0 0 0 0 GPRESSURE: 217500 0 0 0 0 0 0 0 0 0 PRESSAVG: 217500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217500 0 0 0 0 0 0 0 0 0 ENERGY: 217500 1713.7180 3325.0732 3508.0559 726.2762 -37.7099 -1110.6762 0.0000 25250.6563 4951.1553 38326.5487 302.4441 33375.3933 38368.4151 302.1065 PRESSURE: 217600 0 0 0 0 0 0 0 0 0 GPRESSURE: 217600 0 0 0 0 0 0 0 0 0 PRESSAVG: 217600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217600 0 0 0 0 0 0 0 0 0 ENERGY: 217600 1732.9832 3347.2925 3501.7319 712.4928 -37.8814 -1083.4486 0.0000 25256.6561 4906.9730 38336.7994 299.7452 33429.8265 38380.4468 299.3125 PRESSURE: 217700 0 0 0 0 0 0 0 0 0 GPRESSURE: 217700 0 0 0 0 0 0 0 0 0 PRESSAVG: 217700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217700 0 0 0 0 0 0 0 0 0 ENERGY: 217700 1700.4428 3330.6557 3503.8802 729.1156 -36.7392 -1097.9548 0.0000 25254.6161 4921.1712 38305.1877 300.6125 33384.0165 38351.5010 299.7412 PRESSURE: 217800 0 0 0 0 0 0 0 0 0 GPRESSURE: 217800 0 0 0 0 0 0 0 0 0 PRESSAVG: 217800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217800 0 0 0 0 0 0 0 0 0 ENERGY: 217800 1737.7763 3339.3032 3538.1888 731.8616 -36.3187 -1115.3504 0.0000 25243.6058 4894.9348 38334.0013 299.0099 33439.0665 38374.6659 298.8903 PRESSURE: 217900 0 0 0 0 0 0 0 0 0 GPRESSURE: 217900 0 0 0 0 0 0 0 0 0 PRESSAVG: 217900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 217900 0 0 0 0 0 0 0 0 0 ENERGY: 217900 1785.0884 3336.0983 3477.5125 685.1269 -34.5144 -1097.5837 0.0000 25224.6112 4929.0364 38305.3756 301.0930 33376.3392 38347.7863 299.8197 PRESSURE: 218000 0 0 0 0 0 0 0 0 0 GPRESSURE: 218000 0 0 0 0 0 0 0 0 0 PRESSAVG: 218000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218000 0 0 0 0 0 0 0 0 0 TIMING: 218000 CPU: 2814.41, 0.0128517/step Wall: 2834.86, 0.0129479/step, 1.02145 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 218000 1763.1006 3361.8799 3483.1622 703.1255 -35.4116 -1081.4769 0.0000 25241.8274 4858.3859 38294.5930 296.7773 33436.2071 38333.4801 298.9959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 218000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 218000 WRITING COORDINATES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 218100 0 0 0 0 0 0 0 0 0 GPRESSURE: 218100 0 0 0 0 0 0 0 0 0 PRESSAVG: 218100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218100 0 0 0 0 0 0 0 0 0 ENERGY: 218100 1772.5555 3311.5522 3507.3978 711.9931 -36.4257 -1122.2296 0.0000 25251.9301 4906.3911 38303.1644 299.7097 33396.7734 38344.7913 300.1909 PRESSURE: 218200 0 0 0 0 0 0 0 0 0 GPRESSURE: 218200 0 0 0 0 0 0 0 0 0 PRESSAVG: 218200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218200 0 0 0 0 0 0 0 0 0 ENERGY: 218200 1773.5013 3378.5657 3530.7685 711.1508 -35.8779 -1148.9336 0.0000 25257.7061 4904.3767 38371.2576 299.5866 33466.8809 38408.7363 299.2047 PRESSURE: 218300 0 0 0 0 0 0 0 0 0 GPRESSURE: 218300 0 0 0 0 0 0 0 0 0 PRESSAVG: 218300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218300 0 0 0 0 0 0 0 0 0 ENERGY: 218300 1772.4494 3334.8720 3540.1812 686.5673 -35.4798 -1112.8696 0.0000 25248.5901 4944.3279 38378.6385 302.0271 33434.3106 38423.7224 302.2993 PRESSURE: 218400 0 0 0 0 0 0 0 0 0 GPRESSURE: 218400 0 0 0 0 0 0 0 0 0 PRESSAVG: 218400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218400 0 0 0 0 0 0 0 0 0 ENERGY: 218400 1749.9444 3334.1855 3488.1283 697.8795 -35.6544 -1083.4720 0.0000 25259.5482 4910.4391 38320.9987 299.9570 33410.5596 38366.3485 300.6618 PRESSURE: 218500 0 0 0 0 0 0 0 0 0 GPRESSURE: 218500 0 0 0 0 0 0 0 0 0 PRESSAVG: 218500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218500 0 0 0 0 0 0 0 0 0 ENERGY: 218500 1784.8997 3353.3303 3463.8805 698.2799 -35.7803 -1126.5856 0.0000 25249.2137 4954.0071 38341.2454 302.6183 33387.2382 38378.2373 301.9484 PRESSURE: 218600 0 0 0 0 0 0 0 0 0 GPRESSURE: 218600 0 0 0 0 0 0 0 0 0 PRESSAVG: 218600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218600 0 0 0 0 0 0 0 0 0 ENERGY: 218600 1767.3634 3330.8724 3498.0568 711.9549 -36.8777 -1104.3987 0.0000 25244.6361 4918.5571 38330.1643 300.4528 33411.6072 38366.6979 300.4616 PRESSURE: 218700 0 0 0 0 0 0 0 0 0 GPRESSURE: 218700 0 0 0 0 0 0 0 0 0 PRESSAVG: 218700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218700 0 0 0 0 0 0 0 0 0 ENERGY: 218700 1766.5602 3351.7323 3477.9100 717.8186 -37.6199 -1155.7385 0.0000 25251.3769 4962.3419 38334.3815 303.1275 33372.0395 38371.0413 300.8447 PRESSURE: 218800 0 0 0 0 0 0 0 0 0 GPRESSURE: 218800 0 0 0 0 0 0 0 0 0 PRESSAVG: 218800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218800 0 0 0 0 0 0 0 0 0 ENERGY: 218800 1786.4911 3333.7569 3467.7819 702.9777 -36.1550 -1091.5387 0.0000 25238.2287 4937.6184 38339.1609 301.6172 33401.5426 38377.9595 300.9350 PRESSURE: 218900 0 0 0 0 0 0 0 0 0 GPRESSURE: 218900 0 0 0 0 0 0 0 0 0 PRESSAVG: 218900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 218900 0 0 0 0 0 0 0 0 0 ENERGY: 218900 1748.3757 3338.2673 3480.0679 738.0395 -36.2060 -1058.6116 0.0000 25240.7580 4888.2851 38338.9758 298.6037 33450.6908 38378.5929 300.3090 PRESSURE: 219000 0 0 0 0 0 0 0 0 0 GPRESSURE: 219000 0 0 0 0 0 0 0 0 0 PRESSAVG: 219000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219000 0 0 0 0 0 0 0 0 0 TIMING: 219000 CPU: 2827.28, 0.0128677/step Wall: 2847.82, 0.0129612/step, 1.01889 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 219000 1767.8917 3350.5896 3498.9155 710.7506 -36.0749 -1130.4611 0.0000 25251.0126 4917.5736 38330.1975 300.3928 33412.6240 38376.3289 300.3943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 219000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 219000 WRITING COORDINATES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 219100 0 0 0 0 0 0 0 0 0 GPRESSURE: 219100 0 0 0 0 0 0 0 0 0 PRESSAVG: 219100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219100 0 0 0 0 0 0 0 0 0 ENERGY: 219100 1737.1792 3308.6966 3524.6721 732.0031 -35.4534 -1096.0877 0.0000 25245.2858 4854.7726 38271.0683 296.5565 33416.2957 38312.7353 299.0601 PRESSURE: 219200 0 0 0 0 0 0 0 0 0 GPRESSURE: 219200 0 0 0 0 0 0 0 0 0 PRESSAVG: 219200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219200 0 0 0 0 0 0 0 0 0 ENERGY: 219200 1758.6198 3300.3783 3518.3907 722.5376 -36.0902 -1130.1236 0.0000 25257.9223 4882.7418 38274.3767 298.2650 33391.6349 38311.5338 298.2899 PRESSURE: 219300 0 0 0 0 0 0 0 0 0 GPRESSURE: 219300 0 0 0 0 0 0 0 0 0 PRESSAVG: 219300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219300 0 0 0 0 0 0 0 0 0 ENERGY: 219300 1733.3454 3306.4487 3490.3874 736.3856 -36.6885 -1084.9288 0.0000 25234.7656 4965.0929 38344.8083 303.2955 33379.7154 38384.5680 299.9909 PRESSURE: 219400 0 0 0 0 0 0 0 0 0 GPRESSURE: 219400 0 0 0 0 0 0 0 0 0 PRESSAVG: 219400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219400 0 0 0 0 0 0 0 0 0 ENERGY: 219400 1747.7744 3331.1212 3499.6552 727.9218 -36.5887 -1098.2912 0.0000 25255.0537 4889.1820 38315.8283 298.6584 33426.6463 38350.7014 300.7452 PRESSURE: 219500 0 0 0 0 0 0 0 0 0 GPRESSURE: 219500 0 0 0 0 0 0 0 0 0 PRESSAVG: 219500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219500 0 0 0 0 0 0 0 0 0 ENERGY: 219500 1740.8252 3310.7926 3520.3379 746.4615 -36.5260 -1101.4459 0.0000 25272.8853 4867.8629 38321.1934 297.3562 33453.3305 38362.0947 299.2361 PRESSURE: 219600 0 0 0 0 0 0 0 0 0 GPRESSURE: 219600 0 0 0 0 0 0 0 0 0 PRESSAVG: 219600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219600 0 0 0 0 0 0 0 0 0 ENERGY: 219600 1738.7019 3283.8025 3467.7999 731.2905 -35.5199 -1043.0905 0.0000 25234.0561 4894.1955 38271.2359 298.9647 33377.0404 38313.8279 299.1596 PRESSURE: 219700 0 0 0 0 0 0 0 0 0 GPRESSURE: 219700 0 0 0 0 0 0 0 0 0 PRESSAVG: 219700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219700 0 0 0 0 0 0 0 0 0 ENERGY: 219700 1739.9545 3281.7339 3535.0850 715.5935 -35.7786 -1093.4696 0.0000 25251.8990 4901.6453 38296.6632 299.4198 33395.0179 38337.2480 297.4187 PRESSURE: 219800 0 0 0 0 0 0 0 0 0 GPRESSURE: 219800 0 0 0 0 0 0 0 0 0 PRESSAVG: 219800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219800 0 0 0 0 0 0 0 0 0 ENERGY: 219800 1721.2978 3361.4527 3527.5810 715.4325 -35.1897 -1112.5897 0.0000 25246.7371 4872.2917 38297.0134 297.6267 33424.7218 38335.1598 298.7113 PRESSURE: 219900 0 0 0 0 0 0 0 0 0 GPRESSURE: 219900 0 0 0 0 0 0 0 0 0 PRESSAVG: 219900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 219900 0 0 0 0 0 0 0 0 0 ENERGY: 219900 1722.6600 3323.2061 3487.3197 696.2144 -34.7775 -1060.3145 0.0000 25210.8635 4959.0626 38304.2343 302.9271 33345.1717 38343.3532 298.6851 PRESSURE: 220000 0 0 0 0 0 0 0 0 0 GPRESSURE: 220000 0 0 0 0 0 0 0 0 0 PRESSAVG: 220000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220000 0 0 0 0 0 0 0 0 0 TIMING: 220000 CPU: 2840.12, 0.0128494/step Wall: 2860.76, 0.0129454/step, 1.01405 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220000 1704.6637 3280.3867 3538.7718 729.9359 -35.6125 -1106.7438 0.0000 25231.7336 4857.3111 38200.4465 296.7116 33343.1354 38242.5523 298.5953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 220100 0 0 0 0 0 0 0 0 0 GPRESSURE: 220100 0 0 0 0 0 0 0 0 0 PRESSAVG: 220100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220100 0 0 0 0 0 0 0 0 0 ENERGY: 220100 1699.9632 3324.2857 3510.2157 721.9011 -35.6841 -1110.0103 0.0000 25233.7669 4834.2988 38178.7372 295.3059 33344.4383 38217.7090 295.6357 PRESSURE: 220200 0 0 0 0 0 0 0 0 0 GPRESSURE: 220200 0 0 0 0 0 0 0 0 0 PRESSAVG: 220200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220200 0 0 0 0 0 0 0 0 0 ENERGY: 220200 1747.7007 3338.0523 3470.2514 705.2183 -35.1041 -1124.6298 0.0000 25241.3406 4809.0700 38151.8994 293.7648 33342.8294 38191.0177 296.6544 LDB: ============= START OF LOAD BALANCING ============== 2864.73 LDB: ============== END OF LOAD BALANCING =============== 2864.73 LDB: =============== DONE WITH MIGRATION ================ 2864.73 PRESSURE: 220300 0 0 0 0 0 0 0 0 0 GPRESSURE: 220300 0 0 0 0 0 0 0 0 0 PRESSAVG: 220300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220300 0 0 0 0 0 0 0 0 0 ENERGY: 220300 1718.3427 3273.3464 3515.8077 702.3371 -34.4360 -1068.9957 0.0000 25211.4712 4848.7704 38166.6438 296.1899 33317.8734 38206.1894 295.7175 LDB: ============= START OF LOAD BALANCING ============== 2866.04 LDB: ============== END OF LOAD BALANCING =============== 2866.04 LDB: =============== DONE WITH MIGRATION ================ 2866.04 PRESSURE: 220400 0 0 0 0 0 0 0 0 0 GPRESSURE: 220400 0 0 0 0 0 0 0 0 0 PRESSAVG: 220400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220400 0 0 0 0 0 0 0 0 0 ENERGY: 220400 1790.6819 3254.2776 3531.1535 716.9352 -35.0389 -1110.9511 0.0000 25225.7120 4827.0163 38199.7865 294.8610 33372.7702 38236.9646 296.1599 PRESSURE: 220500 0 0 0 0 0 0 0 0 0 GPRESSURE: 220500 0 0 0 0 0 0 0 0 0 PRESSAVG: 220500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220500 0 0 0 0 0 0 0 0 0 ENERGY: 220500 1727.2992 3314.2850 3513.6351 742.1452 -34.9633 -1081.0575 0.0000 25209.8771 4783.5270 38174.7479 292.2045 33391.2209 38214.1877 294.9677 PRESSURE: 220600 0 0 0 0 0 0 0 0 0 GPRESSURE: 220600 0 0 0 0 0 0 0 0 0 PRESSAVG: 220600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220600 0 0 0 0 0 0 0 0 0 ENERGY: 220600 1723.3907 3316.2339 3505.7857 710.8937 -36.0078 -1066.8750 0.0000 25225.9315 4888.8012 38268.1538 298.6352 33379.3525 38307.8952 296.4204 PRESSURE: 220700 0 0 0 0 0 0 0 0 0 GPRESSURE: 220700 0 0 0 0 0 0 0 0 0 PRESSAVG: 220700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220700 0 0 0 0 0 0 0 0 0 ENERGY: 220700 1726.2739 3316.9906 3520.9478 691.1009 -34.7078 -1081.7005 0.0000 25240.9269 4808.8533 38188.6850 293.7515 33379.8317 38231.2438 296.4268 PRESSURE: 220800 0 0 0 0 0 0 0 0 0 GPRESSURE: 220800 0 0 0 0 0 0 0 0 0 PRESSAVG: 220800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220800 0 0 0 0 0 0 0 0 0 ENERGY: 220800 1752.7340 3317.9873 3512.2705 709.1618 -34.7771 -1179.9243 0.0000 25279.8276 4852.4177 38209.6974 296.4127 33357.2798 38250.2302 295.1645 PRESSURE: 220900 0 0 0 0 0 0 0 0 0 GPRESSURE: 220900 0 0 0 0 0 0 0 0 0 PRESSAVG: 220900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 220900 0 0 0 0 0 0 0 0 0 ENERGY: 220900 1739.4592 3328.5116 3499.6191 693.5157 -33.6075 -1067.4065 0.0000 25262.5959 4847.5413 38270.2288 296.1148 33422.6876 38311.6295 296.2546 PRESSURE: 221000 0 0 0 0 0 0 0 0 0 GPRESSURE: 221000 0 0 0 0 0 0 0 0 0 PRESSAVG: 221000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221000 0 0 0 0 0 0 0 0 0 TIMING: 221000 CPU: 2852.99, 0.0128651/step Wall: 2873.72, 0.0129606/step, 1.01165 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 221000 1761.5376 3199.9873 3478.6329 721.8072 -34.5776 -1045.6385 0.0000 25242.7990 4966.6107 38291.1588 303.3882 33324.5480 38325.6247 298.5773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 221000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 221000 WRITING COORDINATES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 221100 0 0 0 0 0 0 0 0 0 GPRESSURE: 221100 0 0 0 0 0 0 0 0 0 PRESSAVG: 221100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221100 0 0 0 0 0 0 0 0 0 ENERGY: 221100 1749.7673 3283.8620 3499.5089 730.8475 -35.5247 -1070.4941 0.0000 25232.7940 4863.5204 38254.2813 297.0909 33390.7609 38293.8210 298.1934 PRESSURE: 221200 0 0 0 0 0 0 0 0 0 GPRESSURE: 221200 0 0 0 0 0 0 0 0 0 PRESSAVG: 221200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221200 0 0 0 0 0 0 0 0 0 ENERGY: 221200 1789.0963 3332.7117 3449.3431 728.5143 -34.7525 -1103.9636 0.0000 25260.1213 4861.5016 38282.5721 296.9676 33421.0705 38321.6000 297.9110 PRESSURE: 221300 0 0 0 0 0 0 0 0 0 GPRESSURE: 221300 0 0 0 0 0 0 0 0 0 PRESSAVG: 221300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221300 0 0 0 0 0 0 0 0 0 ENERGY: 221300 1805.9466 3253.3322 3512.4385 724.2788 -34.1781 -1085.5627 0.0000 25270.1166 4886.6237 38332.9955 298.5022 33446.3718 38371.2525 299.2242 PRESSURE: 221400 0 0 0 0 0 0 0 0 0 GPRESSURE: 221400 0 0 0 0 0 0 0 0 0 PRESSAVG: 221400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221400 0 0 0 0 0 0 0 0 0 ENERGY: 221400 1764.0656 3382.9250 3526.1937 668.7025 -35.5315 -1076.1344 0.0000 25279.3523 4890.1569 38399.7300 298.7180 33509.5732 38439.8949 300.0271 PRESSURE: 221500 0 0 0 0 0 0 0 0 0 GPRESSURE: 221500 0 0 0 0 0 0 0 0 0 PRESSAVG: 221500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221500 0 0 0 0 0 0 0 0 0 ENERGY: 221500 1771.7742 3286.3656 3524.9214 710.2095 -35.3300 -1094.4996 0.0000 25256.2754 4930.2815 38349.9980 301.1690 33419.7165 38390.7829 298.7787 PRESSURE: 221600 0 0 0 0 0 0 0 0 0 GPRESSURE: 221600 0 0 0 0 0 0 0 0 0 PRESSAVG: 221600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221600 0 0 0 0 0 0 0 0 0 ENERGY: 221600 1782.5411 3315.3037 3528.8728 728.4339 -34.7980 -1139.3839 0.0000 25269.4951 4873.9152 38324.3799 297.7259 33450.4647 38359.7369 299.5125 PRESSURE: 221700 0 0 0 0 0 0 0 0 0 GPRESSURE: 221700 0 0 0 0 0 0 0 0 0 PRESSAVG: 221700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221700 0 0 0 0 0 0 0 0 0 ENERGY: 221700 1769.3647 3305.4560 3493.9712 706.9289 -33.6095 -1106.1927 0.0000 25247.9714 4908.6650 38292.5551 299.8486 33383.8901 38329.4391 299.2513 PRESSURE: 221800 0 0 0 0 0 0 0 0 0 GPRESSURE: 221800 0 0 0 0 0 0 0 0 0 PRESSAVG: 221800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221800 0 0 0 0 0 0 0 0 0 ENERGY: 221800 1741.4250 3299.8076 3489.3620 723.1879 -34.3785 -1064.6041 0.0000 25244.2986 4857.3213 38256.4198 296.7122 33399.0985 38299.1212 299.1167 PRESSURE: 221900 0 0 0 0 0 0 0 0 0 GPRESSURE: 221900 0 0 0 0 0 0 0 0 0 PRESSAVG: 221900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 221900 0 0 0 0 0 0 0 0 0 ENERGY: 221900 1748.0308 3299.4671 3515.8137 715.1359 -34.6414 -1152.9538 0.0000 25286.1597 4859.0816 38236.0937 296.8198 33377.0120 38272.8879 297.1820 PRESSURE: 222000 0 0 0 0 0 0 0 0 0 GPRESSURE: 222000 0 0 0 0 0 0 0 0 0 PRESSAVG: 222000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222000 0 0 0 0 0 0 0 0 0 TIMING: 222000 CPU: 2865.84, 0.0128533/step Wall: 2886.67, 0.012948/step, 1.00707 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 222000 1755.9549 3244.5804 3520.8419 717.6242 -34.4102 -1108.8106 0.0000 25273.2878 4892.4197 38261.4880 298.8562 33369.0684 38304.4833 297.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 222000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 222000 WRITING COORDINATES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 222100 0 0 0 0 0 0 0 0 0 GPRESSURE: 222100 0 0 0 0 0 0 0 0 0 PRESSAVG: 222100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222100 0 0 0 0 0 0 0 0 0 ENERGY: 222100 1747.2985 3331.4871 3525.4169 710.1983 -33.8131 -1142.5686 0.0000 25268.8925 4831.6152 38238.5268 295.1419 33406.9116 38279.3435 296.8118 PRESSURE: 222200 0 0 0 0 0 0 0 0 0 GPRESSURE: 222200 0 0 0 0 0 0 0 0 0 PRESSAVG: 222200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222200 0 0 0 0 0 0 0 0 0 ENERGY: 222200 1751.3757 3327.2441 3496.7941 693.4811 -34.6032 -1057.8360 0.0000 25235.3975 4866.3242 38278.1775 297.2622 33411.8534 38322.3251 297.4526 PRESSURE: 222300 0 0 0 0 0 0 0 0 0 GPRESSURE: 222300 0 0 0 0 0 0 0 0 0 PRESSAVG: 222300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222300 0 0 0 0 0 0 0 0 0 ENERGY: 222300 1733.4922 3354.7631 3517.2416 691.3812 -35.5295 -1111.7634 0.0000 25245.8299 4908.7425 38304.1576 299.8533 33395.4151 38342.7388 299.7957 PRESSURE: 222400 0 0 0 0 0 0 0 0 0 GPRESSURE: 222400 0 0 0 0 0 0 0 0 0 PRESSAVG: 222400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222400 0 0 0 0 0 0 0 0 0 ENERGY: 222400 1782.2826 3330.7768 3508.6894 701.2822 -34.1785 -1050.2863 0.0000 25229.8779 4869.1430 38337.5870 297.4344 33468.4440 38377.0022 299.6251 PRESSURE: 222500 0 0 0 0 0 0 0 0 0 GPRESSURE: 222500 0 0 0 0 0 0 0 0 0 PRESSAVG: 222500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222500 0 0 0 0 0 0 0 0 0 ENERGY: 222500 1795.5005 3266.2959 3538.1563 736.5103 -35.3572 -1107.9095 0.0000 25256.6907 4889.1440 38339.0311 298.6561 33449.8870 38378.9086 299.7840 PRESSURE: 222600 0 0 0 0 0 0 0 0 0 GPRESSURE: 222600 0 0 0 0 0 0 0 0 0 PRESSAVG: 222600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222600 0 0 0 0 0 0 0 0 0 ENERGY: 222600 1733.9082 3337.7195 3483.8310 704.6032 -34.0615 -1100.2961 0.0000 25245.2145 4892.8456 38263.7644 298.8822 33370.9188 38308.4372 299.3238 PRESSURE: 222700 0 0 0 0 0 0 0 0 0 GPRESSURE: 222700 0 0 0 0 0 0 0 0 0 PRESSAVG: 222700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222700 0 0 0 0 0 0 0 0 0 ENERGY: 222700 1772.5446 3322.6875 3518.5475 685.6109 -35.0618 -1101.3639 0.0000 25251.7317 4821.5249 38236.2215 294.5256 33414.6966 38274.0579 297.5077 PRESSURE: 222800 0 0 0 0 0 0 0 0 0 GPRESSURE: 222800 0 0 0 0 0 0 0 0 0 PRESSAVG: 222800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222800 0 0 0 0 0 0 0 0 0 ENERGY: 222800 1768.5252 3302.5905 3510.9037 715.1852 -35.0015 -1122.1767 0.0000 25253.1319 4888.0933 38281.2517 298.5919 33393.1584 38322.3170 296.0746 PRESSURE: 222900 0 0 0 0 0 0 0 0 0 GPRESSURE: 222900 0 0 0 0 0 0 0 0 0 PRESSAVG: 222900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 222900 0 0 0 0 0 0 0 0 0 ENERGY: 222900 1742.7372 3257.2071 3488.1736 717.6016 -35.0187 -1101.0370 0.0000 25246.6159 4867.4965 38183.7762 297.3338 33316.2797 38222.6632 298.2207 PRESSURE: 223000 0 0 0 0 0 0 0 0 0 GPRESSURE: 223000 0 0 0 0 0 0 0 0 0 PRESSAVG: 223000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223000 0 0 0 0 0 0 0 0 0 TIMING: 223000 CPU: 2878.7, 0.0128523/step Wall: 2899.62, 0.0129457/step, 1.00329 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 223000 1694.1381 3278.4505 3466.0318 729.6405 -34.3129 -1106.4779 0.0000 25242.0702 4827.4883 38097.0286 294.8899 33269.5403 38137.6201 295.9441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 223000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 223000 WRITING COORDINATES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 223100 0 0 0 0 0 0 0 0 0 GPRESSURE: 223100 0 0 0 0 0 0 0 0 0 PRESSAVG: 223100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223100 0 0 0 0 0 0 0 0 0 ENERGY: 223100 1717.6955 3273.4951 3501.5391 712.9144 -34.0340 -1080.7402 0.0000 25233.4648 4837.9841 38162.3187 295.5310 33324.3346 38201.2333 295.3840 PRESSURE: 223200 0 0 0 0 0 0 0 0 0 GPRESSURE: 223200 0 0 0 0 0 0 0 0 0 PRESSAVG: 223200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223200 0 0 0 0 0 0 0 0 0 ENERGY: 223200 1759.0714 3271.8552 3486.4729 677.7184 -33.0995 -1160.5906 0.0000 25283.5704 4918.3817 38203.3799 300.4421 33284.9982 38246.9925 295.7404 PRESSURE: 223300 0 0 0 0 0 0 0 0 0 GPRESSURE: 223300 0 0 0 0 0 0 0 0 0 PRESSAVG: 223300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223300 0 0 0 0 0 0 0 0 0 ENERGY: 223300 1795.7845 3240.2889 3491.7421 763.8499 -33.7382 -1074.2274 0.0000 25231.5470 4829.4600 38244.7067 295.0103 33415.2467 38279.9275 296.8483 PRESSURE: 223400 0 0 0 0 0 0 0 0 0 GPRESSURE: 223400 0 0 0 0 0 0 0 0 0 PRESSAVG: 223400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223400 0 0 0 0 0 0 0 0 0 ENERGY: 223400 1739.3616 3294.1871 3493.8473 714.4303 -33.9538 -1126.5191 0.0000 25268.5241 4935.2850 38285.1625 301.4747 33349.8775 38328.4722 298.2816 PRESSURE: 223500 0 0 0 0 0 0 0 0 0 GPRESSURE: 223500 0 0 0 0 0 0 0 0 0 PRESSAVG: 223500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223500 0 0 0 0 0 0 0 0 0 ENERGY: 223500 1745.0461 3294.7189 3510.6787 712.2853 -33.9722 -1101.8552 0.0000 25253.4667 4814.6172 38194.9856 294.1036 33380.3683 38231.7966 296.9418 PRESSURE: 223600 0 0 0 0 0 0 0 0 0 GPRESSURE: 223600 0 0 0 0 0 0 0 0 0 PRESSAVG: 223600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223600 0 0 0 0 0 0 0 0 0 ENERGY: 223600 1712.4233 3272.8827 3512.3857 714.3738 -35.3734 -1086.1208 0.0000 25228.1863 4883.3987 38202.1562 298.3052 33318.7576 38242.4398 296.6778 PRESSURE: 223700 0 0 0 0 0 0 0 0 0 GPRESSURE: 223700 0 0 0 0 0 0 0 0 0 PRESSAVG: 223700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223700 0 0 0 0 0 0 0 0 0 ENERGY: 223700 1742.8548 3291.9611 3505.4714 736.4826 -34.1195 -1079.1509 0.0000 25215.0623 4776.2030 38154.7647 291.7571 33378.5617 38192.7317 294.9800 PRESSURE: 223800 0 0 0 0 0 0 0 0 0 GPRESSURE: 223800 0 0 0 0 0 0 0 0 0 PRESSAVG: 223800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223800 0 0 0 0 0 0 0 0 0 ENERGY: 223800 1715.3825 3234.8563 3527.4856 739.9433 -34.8291 -1092.1878 0.0000 25232.0156 4821.1517 38143.8180 294.5028 33322.6664 38188.2893 294.1332 PRESSURE: 223900 0 0 0 0 0 0 0 0 0 GPRESSURE: 223900 0 0 0 0 0 0 0 0 0 PRESSAVG: 223900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 223900 0 0 0 0 0 0 0 0 0 ENERGY: 223900 1702.8840 3295.0230 3496.8654 710.0676 -35.9520 -1105.0620 0.0000 25235.0060 4895.5380 38194.3699 299.0467 33298.8320 38237.8907 294.8982 PRESSURE: 224000 0 0 0 0 0 0 0 0 0 GPRESSURE: 224000 0 0 0 0 0 0 0 0 0 PRESSAVG: 224000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224000 0 0 0 0 0 0 0 0 0 TIMING: 224000 CPU: 2891.54, 0.0128401/step Wall: 2912.55, 0.0129345/step, 0.99883 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 224000 1780.4275 3258.8488 3497.5690 708.0039 -36.9902 -1134.6084 0.0000 25242.2447 4935.8785 38251.3737 301.5109 33315.4952 38286.6171 297.9880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 224000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 224000 WRITING COORDINATES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 224100 0 0 0 0 0 0 0 0 0 GPRESSURE: 224100 0 0 0 0 0 0 0 0 0 PRESSAVG: 224100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224100 0 0 0 0 0 0 0 0 0 ENERGY: 224100 1709.5134 3359.1315 3495.6528 704.9061 -35.8066 -1093.6438 0.0000 25238.2868 4909.9808 38288.0209 299.9290 33378.0401 38324.3488 298.2615 PRESSURE: 224200 0 0 0 0 0 0 0 0 0 GPRESSURE: 224200 0 0 0 0 0 0 0 0 0 PRESSAVG: 224200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224200 0 0 0 0 0 0 0 0 0 ENERGY: 224200 1702.5134 3300.7172 3547.3367 715.4705 -36.9246 -1085.5037 0.0000 25243.4335 4878.6069 38265.6498 298.0125 33387.0430 38307.4947 298.4833 LDB: ============= START OF LOAD BALANCING ============== 2916.52 LDB: ============== END OF LOAD BALANCING =============== 2916.52 LDB: =============== DONE WITH MIGRATION ================ 2916.52 PRESSURE: 224300 0 0 0 0 0 0 0 0 0 GPRESSURE: 224300 0 0 0 0 0 0 0 0 0 PRESSAVG: 224300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224300 0 0 0 0 0 0 0 0 0 ENERGY: 224300 1718.8306 3251.5308 3522.9265 734.8196 -36.3231 -1096.3943 0.0000 25226.5111 4910.5445 38232.4456 299.9634 33321.9012 38269.5730 297.8530 LDB: ============= START OF LOAD BALANCING ============== 2917.83 LDB: ============== END OF LOAD BALANCING =============== 2917.83 LDB: =============== DONE WITH MIGRATION ================ 2917.83 PRESSURE: 224400 0 0 0 0 0 0 0 0 0 GPRESSURE: 224400 0 0 0 0 0 0 0 0 0 PRESSAVG: 224400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224400 0 0 0 0 0 0 0 0 0 ENERGY: 224400 1732.7637 3292.6344 3523.8883 714.2853 -38.0797 -1097.2529 0.0000 25216.4849 4858.0646 38202.7885 296.7576 33344.7239 38240.0120 298.2847 PRESSURE: 224500 0 0 0 0 0 0 0 0 0 GPRESSURE: 224500 0 0 0 0 0 0 0 0 0 PRESSAVG: 224500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224500 0 0 0 0 0 0 0 0 0 ENERGY: 224500 1728.7325 3292.1807 3521.1851 727.9597 -36.7955 -1050.5021 0.0000 25224.6651 4839.7326 38247.1579 295.6378 33407.4254 38288.6931 296.4845 PRESSURE: 224600 0 0 0 0 0 0 0 0 0 GPRESSURE: 224600 0 0 0 0 0 0 0 0 0 PRESSAVG: 224600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224600 0 0 0 0 0 0 0 0 0 ENERGY: 224600 1735.4230 3240.6793 3526.9375 725.8152 -36.7901 -1110.6318 0.0000 25244.4770 4879.9977 38205.9079 298.0974 33325.9102 38243.0479 297.4210 PRESSURE: 224700 0 0 0 0 0 0 0 0 0 GPRESSURE: 224700 0 0 0 0 0 0 0 0 0 PRESSAVG: 224700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224700 0 0 0 0 0 0 0 0 0 ENERGY: 224700 1732.2414 3349.3672 3535.6076 726.7104 -36.7634 -1085.0439 0.0000 25213.6154 4762.4795 38198.2142 290.9188 33435.7347 38238.4513 296.5175 PRESSURE: 224800 0 0 0 0 0 0 0 0 0 GPRESSURE: 224800 0 0 0 0 0 0 0 0 0 PRESSAVG: 224800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224800 0 0 0 0 0 0 0 0 0 ENERGY: 224800 1766.2834 3199.4740 3516.4359 729.3594 -35.9112 -1085.0737 0.0000 25203.4128 4860.3019 38154.2824 296.8943 33293.9805 38198.1217 296.4353 PRESSURE: 224900 0 0 0 0 0 0 0 0 0 GPRESSURE: 224900 0 0 0 0 0 0 0 0 0 PRESSAVG: 224900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 224900 0 0 0 0 0 0 0 0 0 ENERGY: 224900 1736.0941 3237.8161 3502.6546 718.1337 -35.6468 -1091.0405 0.0000 25221.3683 4892.1537 38181.5333 298.8400 33289.3795 38224.1973 295.1232 PRESSURE: 225000 0 0 0 0 0 0 0 0 0 GPRESSURE: 225000 0 0 0 0 0 0 0 0 0 PRESSAVG: 225000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225000 0 0 0 0 0 0 0 0 0 TIMING: 225000 CPU: 2904.41, 0.0128714/step Wall: 2925.52, 0.0129657/step, 0.997641 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 225000 1737.6565 3226.2765 3457.8598 736.9677 -35.5235 -1082.7101 0.0000 25208.4299 4909.8780 38158.8348 299.9227 33248.9567 38200.9210 296.3103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 225100 0 0 0 0 0 0 0 0 0 GPRESSURE: 225100 0 0 0 0 0 0 0 0 0 PRESSAVG: 225100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225100 0 0 0 0 0 0 0 0 0 ENERGY: 225100 1725.0664 3271.9414 3491.9050 751.8970 -36.9949 -1066.3653 0.0000 25226.2496 4891.6850 38255.3841 298.8113 33363.6991 38295.8029 296.3049 PRESSURE: 225200 0 0 0 0 0 0 0 0 0 GPRESSURE: 225200 0 0 0 0 0 0 0 0 0 PRESSAVG: 225200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225200 0 0 0 0 0 0 0 0 0 ENERGY: 225200 1736.3610 3339.6113 3479.8121 693.0730 -36.1873 -1074.6513 0.0000 25258.4663 4837.0483 38233.5334 295.4738 33396.4851 38273.2601 298.6192 PRESSURE: 225300 0 0 0 0 0 0 0 0 0 GPRESSURE: 225300 0 0 0 0 0 0 0 0 0 PRESSAVG: 225300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225300 0 0 0 0 0 0 0 0 0 ENERGY: 225300 1738.7714 3225.3965 3526.1524 748.2111 -35.6086 -1075.0126 0.0000 25249.0878 4876.4957 38253.4936 297.8835 33376.9979 38293.1058 296.1099 PRESSURE: 225400 0 0 0 0 0 0 0 0 0 GPRESSURE: 225400 0 0 0 0 0 0 0 0 0 PRESSAVG: 225400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225400 0 0 0 0 0 0 0 0 0 ENERGY: 225400 1694.9923 3316.4225 3490.6172 734.7403 -35.8174 -1089.9139 0.0000 25244.5671 4799.6615 38155.2697 293.1900 33355.6082 38194.6587 296.8329 PRESSURE: 225500 0 0 0 0 0 0 0 0 0 GPRESSURE: 225500 0 0 0 0 0 0 0 0 0 PRESSAVG: 225500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225500 0 0 0 0 0 0 0 0 0 ENERGY: 225500 1726.0022 3241.1439 3483.2757 731.4687 -37.4404 -1145.5397 0.0000 25259.4689 4885.0590 38143.4383 298.4066 33258.3793 38186.5105 294.4035 PRESSURE: 225600 0 0 0 0 0 0 0 0 0 GPRESSURE: 225600 0 0 0 0 0 0 0 0 0 PRESSAVG: 225600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225600 0 0 0 0 0 0 0 0 0 ENERGY: 225600 1704.8820 3282.1647 3485.3676 726.4363 -37.3124 -1048.1257 0.0000 25216.2390 4816.0103 38145.6617 294.1887 33329.6514 38185.2107 295.6006 PRESSURE: 225700 0 0 0 0 0 0 0 0 0 GPRESSURE: 225700 0 0 0 0 0 0 0 0 0 PRESSAVG: 225700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225700 0 0 0 0 0 0 0 0 0 ENERGY: 225700 1748.4416 3237.8940 3493.8660 708.1884 -37.3209 -1034.9642 0.0000 25218.8748 4826.4382 38161.4177 294.8257 33334.9796 38201.1835 294.3332 PRESSURE: 225800 0 0 0 0 0 0 0 0 0 GPRESSURE: 225800 0 0 0 0 0 0 0 0 0 PRESSAVG: 225800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225800 0 0 0 0 0 0 0 0 0 ENERGY: 225800 1702.8463 3288.8658 3475.0676 724.7378 -35.0519 -1065.6039 0.0000 25226.9118 4794.9765 38112.7499 292.9039 33317.7734 38148.0971 295.3468 PRESSURE: 225900 0 0 0 0 0 0 0 0 0 GPRESSURE: 225900 0 0 0 0 0 0 0 0 0 PRESSAVG: 225900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 225900 0 0 0 0 0 0 0 0 0 ENERGY: 225900 1690.5723 3331.2604 3499.4848 705.4303 -35.8500 -1108.1602 0.0000 25259.8361 4774.1141 38116.6879 291.6295 33342.5738 38156.5227 293.4939 PRESSURE: 226000 0 0 0 0 0 0 0 0 0 GPRESSURE: 226000 0 0 0 0 0 0 0 0 0 PRESSAVG: 226000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226000 0 0 0 0 0 0 0 0 0 TIMING: 226000 CPU: 2917.26, 0.0128579/step Wall: 2938.47, 0.0129521/step, 0.992998 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 226000 1710.5833 3216.4673 3500.5691 737.5587 -36.4338 -1113.7653 0.0000 25258.2353 4824.2812 38097.4960 294.6939 33273.2148 38138.3658 293.7990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 226000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 226000 WRITING COORDINATES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226100 0 0 0 0 0 0 0 0 0 GPRESSURE: 226100 0 0 0 0 0 0 0 0 0 PRESSAVG: 226100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226100 0 0 0 0 0 0 0 0 0 ENERGY: 226100 1779.3993 3278.3859 3487.0638 683.2918 -35.5451 -1095.3661 0.0000 25253.3585 4794.6127 38145.2007 292.8816 33350.5880 38184.4666 293.3746 PRESSURE: 226200 0 0 0 0 0 0 0 0 0 GPRESSURE: 226200 0 0 0 0 0 0 0 0 0 PRESSAVG: 226200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226200 0 0 0 0 0 0 0 0 0 ENERGY: 226200 1723.6067 3255.2167 3510.8172 732.8241 -36.7081 -1104.7843 0.0000 25240.1900 4857.7108 38178.8732 296.7360 33321.1624 38219.3341 295.1518 PRESSURE: 226300 0 0 0 0 0 0 0 0 0 GPRESSURE: 226300 0 0 0 0 0 0 0 0 0 PRESSAVG: 226300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226300 0 0 0 0 0 0 0 0 0 ENERGY: 226300 1740.4065 3265.3770 3495.9360 710.8583 -36.7858 -1069.0833 0.0000 25244.9548 4871.5504 38223.2140 297.5814 33351.6635 38262.1663 297.6077 PRESSURE: 226400 0 0 0 0 0 0 0 0 0 GPRESSURE: 226400 0 0 0 0 0 0 0 0 0 PRESSAVG: 226400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226400 0 0 0 0 0 0 0 0 0 ENERGY: 226400 1762.2291 3193.4956 3513.2675 761.4177 -35.7085 -1059.7303 0.0000 25222.5039 4952.5069 38309.9820 302.5267 33357.4751 38346.8636 299.8937 PRESSURE: 226500 0 0 0 0 0 0 0 0 0 GPRESSURE: 226500 0 0 0 0 0 0 0 0 0 PRESSAVG: 226500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226500 0 0 0 0 0 0 0 0 0 ENERGY: 226500 1747.0583 3345.1677 3499.6357 696.4227 -36.3764 -1082.6783 0.0000 25211.7467 4926.6560 38307.6326 300.9476 33380.9766 38346.1666 300.2230 PRESSURE: 226600 0 0 0 0 0 0 0 0 0 GPRESSURE: 226600 0 0 0 0 0 0 0 0 0 PRESSAVG: 226600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226600 0 0 0 0 0 0 0 0 0 ENERGY: 226600 1723.8017 3371.6159 3491.1353 718.3049 -35.3030 -1093.0967 0.0000 25232.9181 4856.0226 38265.3987 296.6329 33409.3761 38309.2288 297.6751 PRESSURE: 226700 0 0 0 0 0 0 0 0 0 GPRESSURE: 226700 0 0 0 0 0 0 0 0 0 PRESSAVG: 226700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226700 0 0 0 0 0 0 0 0 0 ENERGY: 226700 1719.2533 3286.6465 3498.1860 713.2095 -35.2231 -1082.6717 0.0000 25222.9591 4873.0128 38195.3725 297.6707 33322.3597 38234.5820 297.8177 PRESSURE: 226800 0 0 0 0 0 0 0 0 0 GPRESSURE: 226800 0 0 0 0 0 0 0 0 0 PRESSAVG: 226800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226800 0 0 0 0 0 0 0 0 0 ENERGY: 226800 1702.0156 3253.7806 3493.5171 740.9238 -34.7152 -1062.7452 0.0000 25224.3077 4762.4341 38079.5185 290.9160 33317.0844 38121.6534 296.2818 PRESSURE: 226900 0 0 0 0 0 0 0 0 0 GPRESSURE: 226900 0 0 0 0 0 0 0 0 0 PRESSAVG: 226900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 226900 0 0 0 0 0 0 0 0 0 ENERGY: 226900 1746.7506 3305.5924 3496.0583 717.7451 -35.1580 -1099.3202 0.0000 25229.6685 4824.8112 38186.1479 294.7263 33361.3367 38223.8623 293.8397 PRESSURE: 227000 0 0 0 0 0 0 0 0 0 GPRESSURE: 227000 0 0 0 0 0 0 0 0 0 PRESSAVG: 227000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227000 0 0 0 0 0 0 0 0 0 TIMING: 227000 CPU: 2930.11, 0.0128424/step Wall: 2951.41, 0.0129398/step, 0.988459 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 227000 1794.8588 3270.3434 3489.1277 709.3947 -35.4728 -1120.6501 0.0000 25251.5862 4891.5727 38250.7606 298.8045 33359.1879 38295.0571 298.2577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 227000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 227000 WRITING COORDINATES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 227100 0 0 0 0 0 0 0 0 0 GPRESSURE: 227100 0 0 0 0 0 0 0 0 0 PRESSAVG: 227100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227100 0 0 0 0 0 0 0 0 0 ENERGY: 227100 1755.9643 3290.6408 3488.4350 694.2958 -35.3245 -1098.6635 0.0000 25235.7488 4860.0733 38191.1699 296.8803 33331.0966 38230.6592 296.7556 PRESSURE: 227200 0 0 0 0 0 0 0 0 0 GPRESSURE: 227200 0 0 0 0 0 0 0 0 0 PRESSAVG: 227200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227200 0 0 0 0 0 0 0 0 0 ENERGY: 227200 1756.9462 3265.1876 3474.6401 690.1400 -35.3021 -1075.8302 0.0000 25223.7500 4896.6941 38196.2258 299.1173 33299.5317 38237.5513 295.8047 PRESSURE: 227300 0 0 0 0 0 0 0 0 0 GPRESSURE: 227300 0 0 0 0 0 0 0 0 0 PRESSAVG: 227300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227300 0 0 0 0 0 0 0 0 0 ENERGY: 227300 1723.5035 3304.0966 3467.5101 700.0876 -35.5534 -1089.8607 0.0000 25241.6590 4928.4649 38239.9076 301.0581 33311.4427 38286.4673 297.1425 PRESSURE: 227400 0 0 0 0 0 0 0 0 0 GPRESSURE: 227400 0 0 0 0 0 0 0 0 0 PRESSAVG: 227400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227400 0 0 0 0 0 0 0 0 0 ENERGY: 227400 1721.3687 3358.6410 3477.7939 693.5602 -35.5808 -1093.0713 0.0000 25233.5745 4950.3532 38306.6393 302.3951 33356.2861 38349.2562 299.7644 PRESSURE: 227500 0 0 0 0 0 0 0 0 0 GPRESSURE: 227500 0 0 0 0 0 0 0 0 0 PRESSAVG: 227500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227500 0 0 0 0 0 0 0 0 0 ENERGY: 227500 1787.6491 3273.0848 3482.3125 728.0720 -35.6146 -1068.3608 0.0000 25211.7705 4897.9744 38276.8880 299.1955 33378.9137 38319.6989 299.2652 PRESSURE: 227600 0 0 0 0 0 0 0 0 0 GPRESSURE: 227600 0 0 0 0 0 0 0 0 0 PRESSAVG: 227600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227600 0 0 0 0 0 0 0 0 0 ENERGY: 227600 1750.6204 3345.0426 3501.4911 713.1461 -37.0273 -1128.7122 0.0000 25223.1973 4974.4766 38342.2345 303.8687 33367.7580 38384.4582 301.0365 PRESSURE: 227700 0 0 0 0 0 0 0 0 0 GPRESSURE: 227700 0 0 0 0 0 0 0 0 0 PRESSAVG: 227700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227700 0 0 0 0 0 0 0 0 0 ENERGY: 227700 1829.9787 3307.2186 3529.8068 735.5201 -36.9392 -1077.2386 0.0000 25216.8153 4818.1776 38323.3393 294.3211 33505.1617 38364.4680 300.3617 PRESSURE: 227800 0 0 0 0 0 0 0 0 0 GPRESSURE: 227800 0 0 0 0 0 0 0 0 0 PRESSAVG: 227800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227800 0 0 0 0 0 0 0 0 0 ENERGY: 227800 1713.0927 3324.0284 3493.4551 735.4639 -36.7256 -1065.7853 0.0000 25212.0935 4904.2782 38279.9009 299.5806 33375.6226 38323.9419 299.6274 PRESSURE: 227900 0 0 0 0 0 0 0 0 0 GPRESSURE: 227900 0 0 0 0 0 0 0 0 0 PRESSAVG: 227900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 227900 0 0 0 0 0 0 0 0 0 ENERGY: 227900 1760.7323 3298.5610 3499.9723 700.2545 -37.3463 -1097.3978 0.0000 25232.4391 4923.1304 38280.3454 300.7322 33357.2150 38322.8326 298.5468 PRESSURE: 228000 0 0 0 0 0 0 0 0 0 GPRESSURE: 228000 0 0 0 0 0 0 0 0 0 PRESSAVG: 228000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228000 0 0 0 0 0 0 0 0 0 TIMING: 228000 CPU: 2942.94, 0.0128317/step Wall: 2964.34, 0.0129326/step, 0.984312 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 228000 1742.0404 3323.8795 3510.4252 739.6390 -36.6964 -1110.2124 0.0000 25257.3140 4859.7806 38286.1699 296.8624 33426.3893 38320.6525 299.3170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 228000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 228000 WRITING COORDINATES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 228100 0 0 0 0 0 0 0 0 0 GPRESSURE: 228100 0 0 0 0 0 0 0 0 0 PRESSAVG: 228100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228100 0 0 0 0 0 0 0 0 0 ENERGY: 228100 1707.3327 3368.2023 3522.5792 717.0797 -35.8199 -1077.9803 0.0000 25203.9674 4853.5496 38258.9107 296.4818 33405.3610 38300.2099 298.7593 PRESSURE: 228200 0 0 0 0 0 0 0 0 0 GPRESSURE: 228200 0 0 0 0 0 0 0 0 0 PRESSAVG: 228200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228200 0 0 0 0 0 0 0 0 0 ENERGY: 228200 1722.6172 3317.0944 3482.1663 686.9873 -35.6140 -1069.6591 0.0000 25202.9543 4920.1308 38226.6771 300.5490 33306.5463 38270.3902 297.8322 LDB: ============= START OF LOAD BALANCING ============== 2968.3 LDB: ============== END OF LOAD BALANCING =============== 2968.3 LDB: =============== DONE WITH MIGRATION ================ 2968.3 PRESSURE: 228300 0 0 0 0 0 0 0 0 0 GPRESSURE: 228300 0 0 0 0 0 0 0 0 0 PRESSAVG: 228300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228300 0 0 0 0 0 0 0 0 0 ENERGY: 228300 1733.0904 3268.3755 3515.6552 715.8385 -35.7045 -1054.1240 0.0000 25219.6241 4870.9594 38233.7145 297.5453 33362.7551 38276.2119 298.4417 LDB: ============= START OF LOAD BALANCING ============== 2969.61 LDB: ============== END OF LOAD BALANCING =============== 2969.61 LDB: =============== DONE WITH MIGRATION ================ 2969.61 PRESSURE: 228400 0 0 0 0 0 0 0 0 0 GPRESSURE: 228400 0 0 0 0 0 0 0 0 0 PRESSAVG: 228400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228400 0 0 0 0 0 0 0 0 0 ENERGY: 228400 1750.0330 3376.9341 3474.4902 661.8827 -34.6930 -1100.9088 0.0000 25212.3351 4885.6671 38225.7403 298.4437 33340.0732 38264.0017 296.1268 PRESSURE: 228500 0 0 0 0 0 0 0 0 0 GPRESSURE: 228500 0 0 0 0 0 0 0 0 0 PRESSAVG: 228500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228500 0 0 0 0 0 0 0 0 0 ENERGY: 228500 1734.2463 3326.1853 3504.1637 665.3501 -35.5278 -1049.6670 0.0000 25220.6733 4877.2919 38242.7159 297.9321 33365.4240 38288.0776 297.5045 PRESSURE: 228600 0 0 0 0 0 0 0 0 0 GPRESSURE: 228600 0 0 0 0 0 0 0 0 0 PRESSAVG: 228600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228600 0 0 0 0 0 0 0 0 0 ENERGY: 228600 1783.4033 3308.6237 3506.2848 702.8138 -36.0532 -1083.7186 0.0000 25211.9539 4904.2855 38297.5933 299.5811 33393.3078 38332.0967 299.5223 PRESSURE: 228700 0 0 0 0 0 0 0 0 0 GPRESSURE: 228700 0 0 0 0 0 0 0 0 0 PRESSAVG: 228700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228700 0 0 0 0 0 0 0 0 0 ENERGY: 228700 1728.3881 3389.8023 3490.1674 701.3168 -35.6080 -1087.2469 0.0000 25187.5848 4906.1267 38280.5312 299.6935 33374.4045 38324.0316 300.0384 PRESSURE: 228800 0 0 0 0 0 0 0 0 0 GPRESSURE: 228800 0 0 0 0 0 0 0 0 0 PRESSAVG: 228800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228800 0 0 0 0 0 0 0 0 0 ENERGY: 228800 1732.2181 3300.9694 3486.3129 714.5815 -35.6463 -1092.1037 0.0000 25214.0997 4948.1521 38268.5836 302.2607 33320.4316 38311.2421 298.8540 PRESSURE: 228900 0 0 0 0 0 0 0 0 0 GPRESSURE: 228900 0 0 0 0 0 0 0 0 0 PRESSAVG: 228900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 228900 0 0 0 0 0 0 0 0 0 ENERGY: 228900 1727.3701 3358.2693 3493.0039 707.6117 -34.9530 -1096.1076 0.0000 25209.7827 4825.4698 38190.4470 294.7665 33364.9772 38226.5837 297.2716 PRESSURE: 229000 0 0 0 0 0 0 0 0 0 GPRESSURE: 229000 0 0 0 0 0 0 0 0 0 PRESSAVG: 229000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229000 0 0 0 0 0 0 0 0 0 TIMING: 229000 CPU: 2955.8, 0.012862/step Wall: 2977.3, 0.0129576/step, 0.982617 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 229000 1647.5659 3299.8427 3520.5344 684.3274 -35.2505 -1118.7791 0.0000 25225.1194 4982.1371 38205.4974 304.3367 33223.3604 38245.3179 296.2149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 229000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 229000 WRITING COORDINATES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 229100 0 0 0 0 0 0 0 0 0 GPRESSURE: 229100 0 0 0 0 0 0 0 0 0 PRESSAVG: 229100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229100 0 0 0 0 0 0 0 0 0 ENERGY: 229100 1789.7000 3291.8588 3513.2083 705.2055 -36.0428 -1118.1513 0.0000 25212.0928 4889.4200 38247.2914 298.6730 33357.8714 38287.9459 297.2523 PRESSURE: 229200 0 0 0 0 0 0 0 0 0 GPRESSURE: 229200 0 0 0 0 0 0 0 0 0 PRESSAVG: 229200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229200 0 0 0 0 0 0 0 0 0 ENERGY: 229200 1744.0077 3375.5750 3529.7918 752.8793 -36.4443 -1122.8649 0.0000 25219.5267 4849.2366 38311.7079 296.2184 33462.4712 38352.7029 298.2123 PRESSURE: 229300 0 0 0 0 0 0 0 0 0 GPRESSURE: 229300 0 0 0 0 0 0 0 0 0 PRESSAVG: 229300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229300 0 0 0 0 0 0 0 0 0 ENERGY: 229300 1703.1633 3346.7501 3506.1146 672.4372 -35.7607 -1126.0414 0.0000 25219.1026 4952.1125 38237.8782 302.5026 33285.7657 38278.0755 298.7354 PRESSURE: 229400 0 0 0 0 0 0 0 0 0 GPRESSURE: 229400 0 0 0 0 0 0 0 0 0 PRESSAVG: 229400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229400 0 0 0 0 0 0 0 0 0 ENERGY: 229400 1799.2915 3274.1287 3500.1809 706.9568 -34.9035 -1090.6919 0.0000 25228.2777 4843.7746 38227.0148 295.8847 33383.2403 38263.0323 296.8928 PRESSURE: 229500 0 0 0 0 0 0 0 0 0 GPRESSURE: 229500 0 0 0 0 0 0 0 0 0 PRESSAVG: 229500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229500 0 0 0 0 0 0 0 0 0 ENERGY: 229500 1751.3928 3297.2422 3505.5476 694.3285 -35.0488 -1077.3994 0.0000 25219.4092 4748.2171 38103.6892 290.0475 33355.4721 38145.9031 295.9289 PRESSURE: 229600 0 0 0 0 0 0 0 0 0 GPRESSURE: 229600 0 0 0 0 0 0 0 0 0 PRESSAVG: 229600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229600 0 0 0 0 0 0 0 0 0 ENERGY: 229600 1751.1263 3357.2003 3465.7988 722.9394 -35.3939 -1103.4493 0.0000 25230.1966 4804.6477 38193.0659 293.4946 33388.4182 38230.8221 294.4160 PRESSURE: 229700 0 0 0 0 0 0 0 0 0 GPRESSURE: 229700 0 0 0 0 0 0 0 0 0 PRESSAVG: 229700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229700 0 0 0 0 0 0 0 0 0 ENERGY: 229700 1772.5072 3271.9085 3439.5221 709.7036 -35.0240 -1007.7940 0.0000 25201.0661 4836.1189 38188.0084 295.4171 33351.8895 38221.1204 295.7503 PRESSURE: 229800 0 0 0 0 0 0 0 0 0 GPRESSURE: 229800 0 0 0 0 0 0 0 0 0 PRESSAVG: 229800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229800 0 0 0 0 0 0 0 0 0 ENERGY: 229800 1733.9593 3277.8847 3526.7027 706.7416 -34.2937 -1052.3798 0.0000 25215.2576 4861.0388 38234.9111 296.9393 33373.8723 38275.4729 296.8242 PRESSURE: 229900 0 0 0 0 0 0 0 0 0 GPRESSURE: 229900 0 0 0 0 0 0 0 0 0 PRESSAVG: 229900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 229900 0 0 0 0 0 0 0 0 0 ENERGY: 229900 1793.9575 3282.4419 3502.8204 692.1841 -34.0205 -1027.7824 0.0000 25228.0697 4800.0454 38237.7163 293.2135 33437.6708 38275.4498 296.1715 PRESSURE: 230000 0 0 0 0 0 0 0 0 0 GPRESSURE: 230000 0 0 0 0 0 0 0 0 0 PRESSAVG: 230000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230000 0 0 0 0 0 0 0 0 0 TIMING: 230000 CPU: 2968.65, 0.0128535/step Wall: 2990.25, 0.0129474/step, 0.978246 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230000 1780.9750 3346.9471 3513.3469 699.6552 -34.8753 -1096.1100 0.0000 25253.2875 4834.7967 38298.0231 295.3363 33463.2264 38334.9077 297.6583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 230100 0 0 0 0 0 0 0 0 0 GPRESSURE: 230100 0 0 0 0 0 0 0 0 0 PRESSAVG: 230100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230100 0 0 0 0 0 0 0 0 0 ENERGY: 230100 1772.5917 3308.4488 3496.2442 736.4867 -34.1660 -1093.0077 0.0000 25243.3605 4915.8071 38345.7653 300.2849 33429.9582 38385.4184 299.5602 PRESSURE: 230200 0 0 0 0 0 0 0 0 0 GPRESSURE: 230200 0 0 0 0 0 0 0 0 0 PRESSAVG: 230200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230200 0 0 0 0 0 0 0 0 0 ENERGY: 230200 1755.3986 3313.0428 3457.1821 727.2672 -35.0250 -1066.1931 0.0000 25237.9359 4901.5800 38291.1884 299.4158 33389.6084 38334.2261 299.1281 PRESSURE: 230300 0 0 0 0 0 0 0 0 0 GPRESSURE: 230300 0 0 0 0 0 0 0 0 0 PRESSAVG: 230300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230300 0 0 0 0 0 0 0 0 0 ENERGY: 230300 1774.6438 3262.0185 3482.7123 726.7815 -35.4720 -1078.1482 0.0000 25246.2958 4912.1995 38291.0313 300.0645 33378.8318 38335.9202 298.5802 PRESSURE: 230400 0 0 0 0 0 0 0 0 0 GPRESSURE: 230400 0 0 0 0 0 0 0 0 0 PRESSAVG: 230400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230400 0 0 0 0 0 0 0 0 0 ENERGY: 230400 1731.3307 3311.4653 3518.6379 719.8227 -35.2238 -1115.7911 0.0000 25237.2420 4846.2677 38213.7514 296.0370 33367.4837 38253.1656 298.3376 PRESSURE: 230500 0 0 0 0 0 0 0 0 0 GPRESSURE: 230500 0 0 0 0 0 0 0 0 0 PRESSAVG: 230500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230500 0 0 0 0 0 0 0 0 0 ENERGY: 230500 1738.2567 3308.1858 3486.6971 701.3804 -35.3810 -1082.7509 0.0000 25206.5909 4933.1266 38256.1056 301.3428 33322.9790 38295.3910 298.1512 PRESSURE: 230600 0 0 0 0 0 0 0 0 0 GPRESSURE: 230600 0 0 0 0 0 0 0 0 0 PRESSAVG: 230600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230600 0 0 0 0 0 0 0 0 0 ENERGY: 230600 1747.4775 3323.5020 3477.5795 701.5741 -36.1265 -1059.5462 0.0000 25212.2504 4936.7158 38303.4266 301.5621 33366.7108 38340.0289 299.4587 PRESSURE: 230700 0 0 0 0 0 0 0 0 0 GPRESSURE: 230700 0 0 0 0 0 0 0 0 0 PRESSAVG: 230700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230700 0 0 0 0 0 0 0 0 0 ENERGY: 230700 1811.2878 3298.3746 3516.8857 706.0112 -37.1080 -1075.3216 0.0000 25211.9849 4868.1346 38300.2492 297.3728 33432.1146 38332.4506 300.5783 PRESSURE: 230800 0 0 0 0 0 0 0 0 0 GPRESSURE: 230800 0 0 0 0 0 0 0 0 0 PRESSAVG: 230800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230800 0 0 0 0 0 0 0 0 0 ENERGY: 230800 1756.8466 3320.5830 3514.2376 722.1994 -37.4845 -1108.1720 0.0000 25212.2371 4933.3825 38313.8297 301.3585 33380.4472 38354.9456 299.6876 PRESSURE: 230900 0 0 0 0 0 0 0 0 0 GPRESSURE: 230900 0 0 0 0 0 0 0 0 0 PRESSAVG: 230900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 230900 0 0 0 0 0 0 0 0 0 ENERGY: 230900 1777.1668 3332.7433 3493.4715 707.4865 -36.5326 -1124.0811 0.0000 25256.4701 4905.9290 38312.6535 299.6815 33406.7245 38351.5221 299.3162 PRESSURE: 231000 0 0 0 0 0 0 0 0 0 GPRESSURE: 231000 0 0 0 0 0 0 0 0 0 PRESSAVG: 231000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231000 0 0 0 0 0 0 0 0 0 TIMING: 231000 CPU: 2981.51, 0.0128561/step Wall: 3003.2, 0.0129479/step, 0.974691 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 231000 1798.8550 3308.7315 3472.9906 718.9587 -37.3246 -1128.0900 0.0000 25264.2233 4897.8087 38296.1533 299.1854 33398.3446 38334.8013 299.9762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 231000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 231000 WRITING COORDINATES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231100 0 0 0 0 0 0 0 0 0 GPRESSURE: 231100 0 0 0 0 0 0 0 0 0 PRESSAVG: 231100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231100 0 0 0 0 0 0 0 0 0 ENERGY: 231100 1751.1321 3308.5275 3492.1654 711.8588 -35.8594 -1114.8139 0.0000 25252.5557 4969.2706 38334.8369 303.5507 33365.5663 38375.1891 300.6283 PRESSURE: 231200 0 0 0 0 0 0 0 0 0 GPRESSURE: 231200 0 0 0 0 0 0 0 0 0 PRESSAVG: 231200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231200 0 0 0 0 0 0 0 0 0 ENERGY: 231200 1819.9549 3296.2430 3519.3024 730.2743 -36.5408 -1072.6157 0.0000 25208.5980 4843.3122 38308.5283 295.8565 33465.2161 38346.5337 300.3102 PRESSURE: 231300 0 0 0 0 0 0 0 0 0 GPRESSURE: 231300 0 0 0 0 0 0 0 0 0 PRESSAVG: 231300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231300 0 0 0 0 0 0 0 0 0 ENERGY: 231300 1787.5022 3301.9030 3464.1174 712.2439 -37.1373 -1096.3726 0.0000 25211.0239 4945.3446 38288.6250 302.0892 33343.2804 38328.7121 298.5277 PRESSURE: 231400 0 0 0 0 0 0 0 0 0 GPRESSURE: 231400 0 0 0 0 0 0 0 0 0 PRESSAVG: 231400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231400 0 0 0 0 0 0 0 0 0 ENERGY: 231400 1756.8610 3340.9723 3485.6775 729.9698 -36.5982 -1097.1529 0.0000 25230.2691 4894.9201 38304.9186 299.0090 33409.9986 38347.6122 299.7436 PRESSURE: 231500 0 0 0 0 0 0 0 0 0 GPRESSURE: 231500 0 0 0 0 0 0 0 0 0 PRESSAVG: 231500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231500 0 0 0 0 0 0 0 0 0 ENERGY: 231500 1759.0059 3377.5947 3483.1056 722.8742 -35.9460 -1114.6960 0.0000 25234.9872 4865.2941 38292.2197 297.1992 33426.9256 38335.9559 300.1288 PRESSURE: 231600 0 0 0 0 0 0 0 0 0 GPRESSURE: 231600 0 0 0 0 0 0 0 0 0 PRESSAVG: 231600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231600 0 0 0 0 0 0 0 0 0 ENERGY: 231600 1697.5245 3320.5175 3491.6059 680.9587 -35.7158 -1042.3229 0.0000 25224.8513 4933.3877 38270.8069 301.3588 33337.4192 38312.4836 297.7156 PRESSURE: 231700 0 0 0 0 0 0 0 0 0 GPRESSURE: 231700 0 0 0 0 0 0 0 0 0 PRESSAVG: 231700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231700 0 0 0 0 0 0 0 0 0 ENERGY: 231700 1763.7588 3298.7223 3487.7377 684.6516 -35.0057 -1071.4595 0.0000 25234.4912 4920.7116 38283.6081 300.5845 33362.8965 38325.3150 298.2741 PRESSURE: 231800 0 0 0 0 0 0 0 0 0 GPRESSURE: 231800 0 0 0 0 0 0 0 0 0 PRESSAVG: 231800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231800 0 0 0 0 0 0 0 0 0 ENERGY: 231800 1764.3728 3309.1456 3467.4717 726.8904 -36.1937 -1085.1330 0.0000 25249.3009 4862.8271 38258.6818 297.0485 33395.8547 38298.2828 297.7128 PRESSURE: 231900 0 0 0 0 0 0 0 0 0 GPRESSURE: 231900 0 0 0 0 0 0 0 0 0 PRESSAVG: 231900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 231900 0 0 0 0 0 0 0 0 0 ENERGY: 231900 1704.9548 3333.1146 3461.4339 747.7888 -35.0350 -1047.8033 0.0000 25213.6551 4888.4090 38266.5180 298.6112 33378.1090 38300.9788 298.3104 PRESSURE: 232000 0 0 0 0 0 0 0 0 0 GPRESSURE: 232000 0 0 0 0 0 0 0 0 0 PRESSAVG: 232000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232000 0 0 0 0 0 0 0 0 0 TIMING: 232000 CPU: 2994.35, 0.0128384/step Wall: 3016.13, 0.0129322/step, 0.969918 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 232000 1751.7421 3372.5610 3478.3310 692.9059 -34.6471 -1076.5951 0.0000 25237.1861 4802.6166 38224.1005 293.3706 33421.4839 38267.6643 297.3190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 232000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 232000 WRITING COORDINATES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 232100 0 0 0 0 0 0 0 0 0 GPRESSURE: 232100 0 0 0 0 0 0 0 0 0 PRESSAVG: 232100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232100 0 0 0 0 0 0 0 0 0 ENERGY: 232100 1794.6701 3244.0927 3502.6428 732.5723 -34.8356 -1105.1884 0.0000 25251.0195 4799.9045 38184.8779 293.2049 33384.9733 38226.9371 295.9141 PRESSURE: 232200 0 0 0 0 0 0 0 0 0 GPRESSURE: 232200 0 0 0 0 0 0 0 0 0 PRESSAVG: 232200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232200 0 0 0 0 0 0 0 0 0 ENERGY: 232200 1728.6257 3286.0114 3498.0271 737.0938 -34.7298 -1072.0338 0.0000 25210.7818 4816.7527 38170.5290 294.2341 33353.7763 38210.5259 295.6054 LDB: ============= START OF LOAD BALANCING ============== 3020.08 LDB: ============== END OF LOAD BALANCING =============== 3020.08 LDB: =============== DONE WITH MIGRATION ================ 3020.08 PRESSURE: 232300 0 0 0 0 0 0 0 0 0 GPRESSURE: 232300 0 0 0 0 0 0 0 0 0 PRESSAVG: 232300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232300 0 0 0 0 0 0 0 0 0 ENERGY: 232300 1751.0673 3283.5839 3459.7117 750.5348 -35.6130 -1060.0586 0.0000 25200.8650 4855.9925 38206.0836 296.6310 33350.0911 38247.5159 297.9456 LDB: ============= START OF LOAD BALANCING ============== 3021.39 LDB: ============== END OF LOAD BALANCING =============== 3021.39 LDB: =============== DONE WITH MIGRATION ================ 3021.39 PRESSURE: 232400 0 0 0 0 0 0 0 0 0 GPRESSURE: 232400 0 0 0 0 0 0 0 0 0 PRESSAVG: 232400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232400 0 0 0 0 0 0 0 0 0 ENERGY: 232400 1760.3699 3350.1813 3500.0626 664.2653 -34.9326 -1091.6540 0.0000 25218.8811 4791.9799 38159.1536 292.7208 33367.1737 38198.5857 295.4045 PRESSURE: 232500 0 0 0 0 0 0 0 0 0 GPRESSURE: 232500 0 0 0 0 0 0 0 0 0 PRESSAVG: 232500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232500 0 0 0 0 0 0 0 0 0 ENERGY: 232500 1759.7292 3287.5815 3482.3141 695.0738 -34.7985 -1104.2349 0.0000 25234.3987 4846.9240 38166.9880 296.0771 33320.0640 38211.0122 296.0644 PRESSURE: 232600 0 0 0 0 0 0 0 0 0 GPRESSURE: 232600 0 0 0 0 0 0 0 0 0 PRESSAVG: 232600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232600 0 0 0 0 0 0 0 0 0 ENERGY: 232600 1766.4004 3305.2035 3476.6888 714.6132 -34.3991 -1067.5551 0.0000 25227.8340 4759.4016 38148.1871 290.7307 33388.7856 38181.7161 295.6389 PRESSURE: 232700 0 0 0 0 0 0 0 0 0 GPRESSURE: 232700 0 0 0 0 0 0 0 0 0 PRESSAVG: 232700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232700 0 0 0 0 0 0 0 0 0 ENERGY: 232700 1755.2492 3263.9780 3523.6160 706.5830 -34.4300 -1101.7047 0.0000 25252.3528 4820.0539 38185.6981 294.4357 33365.6442 38222.5448 295.0798 PRESSURE: 232800 0 0 0 0 0 0 0 0 0 GPRESSURE: 232800 0 0 0 0 0 0 0 0 0 PRESSAVG: 232800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232800 0 0 0 0 0 0 0 0 0 ENERGY: 232800 1793.4718 3276.9911 3485.9040 728.6207 -35.1954 -1080.5097 0.0000 25231.6967 4909.1355 38310.1147 299.8773 33400.9792 38348.2354 296.9580 PRESSURE: 232900 0 0 0 0 0 0 0 0 0 GPRESSURE: 232900 0 0 0 0 0 0 0 0 0 PRESSAVG: 232900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 232900 0 0 0 0 0 0 0 0 0 ENERGY: 232900 1794.8506 3260.4872 3492.8051 727.1502 -36.8998 -1138.8821 0.0000 25246.5385 4827.1739 38173.2235 294.8706 33346.0497 38208.9162 297.3598 PRESSURE: 233000 0 0 0 0 0 0 0 0 0 GPRESSURE: 233000 0 0 0 0 0 0 0 0 0 PRESSAVG: 233000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233000 0 0 0 0 0 0 0 0 0 TIMING: 233000 CPU: 3007.19, 0.0128446/step Wall: 3029.06, 0.012937/step, 0.966678 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 233000 1742.4437 3262.6241 3455.4607 728.3721 -35.5033 -1073.3565 0.0000 25224.0982 4848.6085 38152.7474 296.1800 33304.1389 38193.0071 293.9466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 233000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 233000 WRITING COORDINATES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 233100 0 0 0 0 0 0 0 0 0 GPRESSURE: 233100 0 0 0 0 0 0 0 0 0 PRESSAVG: 233100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233100 0 0 0 0 0 0 0 0 0 ENERGY: 233100 1797.2837 3279.7650 3503.4055 715.0577 -35.5506 -1087.7933 0.0000 25216.1513 4822.5271 38210.8465 294.5868 33388.3193 38255.6279 295.3816 PRESSURE: 233200 0 0 0 0 0 0 0 0 0 GPRESSURE: 233200 0 0 0 0 0 0 0 0 0 PRESSAVG: 233200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233200 0 0 0 0 0 0 0 0 0 ENERGY: 233200 1710.2595 3317.7829 3520.0657 733.6164 -36.5203 -1145.4496 0.0000 25237.3929 4865.5670 38202.7145 297.2159 33337.1475 38251.2008 295.8094 PRESSURE: 233300 0 0 0 0 0 0 0 0 0 GPRESSURE: 233300 0 0 0 0 0 0 0 0 0 PRESSAVG: 233300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233300 0 0 0 0 0 0 0 0 0 ENERGY: 233300 1732.5705 3285.1908 3493.6738 713.8793 -36.8166 -1062.4702 0.0000 25214.7248 4859.0581 38199.8105 296.8183 33340.7524 38239.3367 296.7224 PRESSURE: 233400 0 0 0 0 0 0 0 0 0 GPRESSURE: 233400 0 0 0 0 0 0 0 0 0 PRESSAVG: 233400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233400 0 0 0 0 0 0 0 0 0 ENERGY: 233400 1784.4252 3295.9610 3480.3526 709.4023 -37.2392 -1125.3977 0.0000 25242.3692 4822.5700 38172.4434 294.5894 33349.8734 38209.5984 297.3391 PRESSURE: 233500 0 0 0 0 0 0 0 0 0 GPRESSURE: 233500 0 0 0 0 0 0 0 0 0 PRESSAVG: 233500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233500 0 0 0 0 0 0 0 0 0 ENERGY: 233500 1720.1150 3283.4509 3493.9038 705.9427 -37.3597 -1121.9113 0.0000 25249.6760 4881.6695 38175.4870 298.1995 33293.8175 38216.7623 295.6554 PRESSURE: 233600 0 0 0 0 0 0 0 0 0 GPRESSURE: 233600 0 0 0 0 0 0 0 0 0 PRESSAVG: 233600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233600 0 0 0 0 0 0 0 0 0 ENERGY: 233600 1751.5776 3254.8388 3517.9412 740.2809 -37.3123 -1033.5040 0.0000 25197.8837 4882.8814 38274.5873 298.2736 33391.7059 38313.0654 296.3710 PRESSURE: 233700 0 0 0 0 0 0 0 0 0 GPRESSURE: 233700 0 0 0 0 0 0 0 0 0 PRESSAVG: 233700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233700 0 0 0 0 0 0 0 0 0 ENERGY: 233700 1746.3209 3318.9341 3477.9292 701.1079 -37.2873 -1093.0179 0.0000 25228.8350 4805.1067 38147.9288 293.5227 33342.8221 38185.8036 296.7435 PRESSURE: 233800 0 0 0 0 0 0 0 0 0 GPRESSURE: 233800 0 0 0 0 0 0 0 0 0 PRESSAVG: 233800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233800 0 0 0 0 0 0 0 0 0 ENERGY: 233800 1722.7252 3311.1987 3508.5496 702.7962 -38.0243 -1071.4639 0.0000 25212.9263 4859.6940 38208.4019 296.8572 33348.7079 38246.6987 296.6489 PRESSURE: 233900 0 0 0 0 0 0 0 0 0 GPRESSURE: 233900 0 0 0 0 0 0 0 0 0 PRESSAVG: 233900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 233900 0 0 0 0 0 0 0 0 0 ENERGY: 233900 1760.7784 3293.3643 3526.2336 733.7346 -37.8864 -1083.4652 0.0000 25235.0081 4797.1582 38224.9257 293.0371 33427.7675 38255.0467 296.7371 PRESSURE: 234000 0 0 0 0 0 0 0 0 0 GPRESSURE: 234000 0 0 0 0 0 0 0 0 0 PRESSAVG: 234000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234000 0 0 0 0 0 0 0 0 0 TIMING: 234000 CPU: 3020.03, 0.0128324/step Wall: 3041.99, 0.0129256/step, 0.962242 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 234000 1727.7061 3271.8671 3476.0785 737.8324 -37.3966 -1071.9142 0.0000 25229.3782 4816.3597 38149.9113 294.2101 33333.5516 38191.7828 295.8582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 234000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 234000 WRITING COORDINATES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 234100 0 0 0 0 0 0 0 0 0 GPRESSURE: 234100 0 0 0 0 0 0 0 0 0 PRESSAVG: 234100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234100 0 0 0 0 0 0 0 0 0 ENERGY: 234100 1709.5484 3281.9214 3487.3924 710.0022 -36.1376 -1110.4390 0.0000 25233.6661 4885.6251 38161.5790 298.4412 33275.9539 38201.3569 295.5962 PRESSURE: 234200 0 0 0 0 0 0 0 0 0 GPRESSURE: 234200 0 0 0 0 0 0 0 0 0 PRESSAVG: 234200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234200 0 0 0 0 0 0 0 0 0 ENERGY: 234200 1740.8647 3253.0316 3516.1161 712.0707 -35.8375 -1128.3085 0.0000 25243.3345 4866.6546 38167.9262 297.2823 33301.2716 38208.8120 295.4111 PRESSURE: 234300 0 0 0 0 0 0 0 0 0 GPRESSURE: 234300 0 0 0 0 0 0 0 0 0 PRESSAVG: 234300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234300 0 0 0 0 0 0 0 0 0 ENERGY: 234300 1749.2110 3282.6350 3497.6668 745.0873 -35.1982 -1100.9168 0.0000 25228.3645 4857.9685 38224.8180 296.7518 33366.8495 38265.7589 294.9551 PRESSURE: 234400 0 0 0 0 0 0 0 0 0 GPRESSURE: 234400 0 0 0 0 0 0 0 0 0 PRESSAVG: 234400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234400 0 0 0 0 0 0 0 0 0 ENERGY: 234400 1720.7964 3256.5747 3507.9376 724.6855 -35.7709 -1068.8704 0.0000 25199.8178 4936.2659 38241.4366 301.5346 33305.1707 38280.6233 298.1493 PRESSURE: 234500 0 0 0 0 0 0 0 0 0 GPRESSURE: 234500 0 0 0 0 0 0 0 0 0 PRESSAVG: 234500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234500 0 0 0 0 0 0 0 0 0 ENERGY: 234500 1717.0731 3272.5613 3461.5981 734.1644 -35.2525 -1073.5956 0.0000 25228.6558 4936.8923 38242.0968 301.5729 33305.2045 38281.0068 298.9105 PRESSURE: 234600 0 0 0 0 0 0 0 0 0 GPRESSURE: 234600 0 0 0 0 0 0 0 0 0 PRESSAVG: 234600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234600 0 0 0 0 0 0 0 0 0 ENERGY: 234600 1728.2292 3264.0496 3495.4337 752.0823 -36.4449 -1058.3325 0.0000 25230.2391 4860.5922 38235.8487 296.9120 33375.2565 38276.9701 297.6559 PRESSURE: 234700 0 0 0 0 0 0 0 0 0 GPRESSURE: 234700 0 0 0 0 0 0 0 0 0 PRESSAVG: 234700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234700 0 0 0 0 0 0 0 0 0 ENERGY: 234700 1758.7412 3343.6140 3475.2890 711.2622 -36.5260 -1083.8675 0.0000 25234.9310 4884.2045 38287.6485 298.3544 33403.4440 38327.4629 298.2325 PRESSURE: 234800 0 0 0 0 0 0 0 0 0 GPRESSURE: 234800 0 0 0 0 0 0 0 0 0 PRESSAVG: 234800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234800 0 0 0 0 0 0 0 0 0 ENERGY: 234800 1699.8332 3336.0603 3535.3627 738.3683 -35.8126 -1042.0612 0.0000 25235.3046 4892.9489 38360.0044 298.8885 33467.0555 38393.3800 299.6897 PRESSURE: 234900 0 0 0 0 0 0 0 0 0 GPRESSURE: 234900 0 0 0 0 0 0 0 0 0 PRESSAVG: 234900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 234900 0 0 0 0 0 0 0 0 0 ENERGY: 234900 1734.6141 3341.7591 3501.8314 704.2154 -35.5979 -1095.7290 0.0000 25232.5812 4936.7972 38320.4716 301.5671 33383.6744 38359.4393 299.5144 PRESSURE: 235000 0 0 0 0 0 0 0 0 0 GPRESSURE: 235000 0 0 0 0 0 0 0 0 0 PRESSAVG: 235000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235000 0 0 0 0 0 0 0 0 0 TIMING: 235000 CPU: 3032.88, 0.0128507/step Wall: 3054.93, 0.0129439/step, 0.960004 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 235000 1747.5305 3299.7488 3493.2321 720.9141 -34.2208 -1081.8951 0.0000 25236.6028 4949.2306 38331.1430 302.3266 33381.9124 38372.9872 301.8035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 235100 0 0 0 0 0 0 0 0 0 GPRESSURE: 235100 0 0 0 0 0 0 0 0 0 PRESSAVG: 235100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235100 0 0 0 0 0 0 0 0 0 ENERGY: 235100 1770.3120 3322.2870 3502.1225 732.4799 -36.2296 -1050.0543 0.0000 25205.5202 4870.8325 38317.2701 297.5376 33446.4376 38356.4900 300.7607 PRESSURE: 235200 0 0 0 0 0 0 0 0 0 GPRESSURE: 235200 0 0 0 0 0 0 0 0 0 PRESSAVG: 235200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235200 0 0 0 0 0 0 0 0 0 ENERGY: 235200 1735.6539 3312.9646 3507.6225 704.4327 -36.5043 -1062.5373 0.0000 25219.7362 4858.8303 38240.1987 296.8044 33381.3684 38275.1618 299.6062 PRESSURE: 235300 0 0 0 0 0 0 0 0 0 GPRESSURE: 235300 0 0 0 0 0 0 0 0 0 PRESSAVG: 235300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235300 0 0 0 0 0 0 0 0 0 ENERGY: 235300 1727.9262 3376.9775 3484.8161 711.6482 -37.1971 -1076.5368 0.0000 25238.3206 4862.9544 38288.9092 297.0563 33425.9548 38326.9727 299.0074 PRESSURE: 235400 0 0 0 0 0 0 0 0 0 GPRESSURE: 235400 0 0 0 0 0 0 0 0 0 PRESSAVG: 235400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235400 0 0 0 0 0 0 0 0 0 ENERGY: 235400 1712.1984 3401.7367 3505.1574 734.3964 -36.6020 -1066.3700 0.0000 25212.6813 4914.6028 38377.8011 300.2113 33463.1983 38418.9721 299.8009 PRESSURE: 235500 0 0 0 0 0 0 0 0 0 GPRESSURE: 235500 0 0 0 0 0 0 0 0 0 PRESSAVG: 235500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235500 0 0 0 0 0 0 0 0 0 ENERGY: 235500 1767.2770 3342.4935 3477.5069 720.9069 -36.2040 -1089.7818 0.0000 25237.9101 4887.6963 38307.8049 298.5677 33420.1086 38347.4039 299.2940 PRESSURE: 235600 0 0 0 0 0 0 0 0 0 GPRESSURE: 235600 0 0 0 0 0 0 0 0 0 PRESSAVG: 235600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235600 0 0 0 0 0 0 0 0 0 ENERGY: 235600 1768.8439 3334.6025 3515.2088 723.7441 -36.6331 -1089.0600 0.0000 25210.4892 4856.9629 38284.1583 296.6903 33427.1953 38319.4206 298.8415 PRESSURE: 235700 0 0 0 0 0 0 0 0 0 GPRESSURE: 235700 0 0 0 0 0 0 0 0 0 PRESSAVG: 235700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235700 0 0 0 0 0 0 0 0 0 ENERGY: 235700 1703.2440 3325.5452 3528.8263 679.5191 -36.1794 -1043.0191 0.0000 25218.2810 4886.0847 38262.3020 298.4693 33376.2172 38306.5825 298.8321 PRESSURE: 235800 0 0 0 0 0 0 0 0 0 GPRESSURE: 235800 0 0 0 0 0 0 0 0 0 PRESSAVG: 235800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235800 0 0 0 0 0 0 0 0 0 ENERGY: 235800 1756.3450 3264.3299 3499.6772 714.2294 -36.2968 -1013.3380 0.0000 25202.8273 4892.2036 38279.9776 298.8430 33387.7740 38315.2187 299.3109 PRESSURE: 235900 0 0 0 0 0 0 0 0 0 GPRESSURE: 235900 0 0 0 0 0 0 0 0 0 PRESSAVG: 235900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 235900 0 0 0 0 0 0 0 0 0 ENERGY: 235900 1778.4712 3316.6298 3504.2185 732.1224 -36.8368 -1123.9924 0.0000 25225.4425 4830.4446 38226.4998 295.0704 33396.0552 38265.2046 296.9890 PRESSURE: 236000 0 0 0 0 0 0 0 0 0 GPRESSURE: 236000 0 0 0 0 0 0 0 0 0 PRESSAVG: 236000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236000 0 0 0 0 0 0 0 0 0 TIMING: 236000 CPU: 3045.73, 0.0128568/step Wall: 3067.88, 0.0129501/step, 0.956866 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 236000 1713.1231 3299.3520 3493.4484 709.7332 -37.7836 -1089.6973 0.0000 25237.4724 4909.6988 38235.3468 299.9117 33325.6481 38273.5255 297.2300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 236000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 236000 WRITING COORDINATES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236100 0 0 0 0 0 0 0 0 0 GPRESSURE: 236100 0 0 0 0 0 0 0 0 0 PRESSAVG: 236100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236100 0 0 0 0 0 0 0 0 0 ENERGY: 236100 1693.4770 3295.3619 3484.8343 704.3413 -37.5295 -1120.8809 0.0000 25277.6937 4956.2048 38253.5027 302.7526 33297.2979 38296.8932 297.5062 PRESSURE: 236200 0 0 0 0 0 0 0 0 0 GPRESSURE: 236200 0 0 0 0 0 0 0 0 0 PRESSAVG: 236200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236200 0 0 0 0 0 0 0 0 0 ENERGY: 236200 1681.0950 3288.1766 3532.4490 721.6333 -36.0951 -1059.4033 0.0000 25250.1626 4866.3197 38244.3377 297.2619 33378.0180 38288.4100 298.0728 LDB: ============= START OF LOAD BALANCING ============== 3071.85 LDB: ============== END OF LOAD BALANCING =============== 3071.85 LDB: =============== DONE WITH MIGRATION ================ 3071.85 PRESSURE: 236300 0 0 0 0 0 0 0 0 0 GPRESSURE: 236300 0 0 0 0 0 0 0 0 0 PRESSAVG: 236300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236300 0 0 0 0 0 0 0 0 0 ENERGY: 236300 1709.1066 3310.7138 3488.8848 710.7959 -35.8755 -1097.6706 0.0000 25250.1716 4873.3682 38209.4949 297.6925 33336.1267 38252.2219 296.0976 LDB: ============= START OF LOAD BALANCING ============== 3073.16 LDB: ============== END OF LOAD BALANCING =============== 3073.16 LDB: =============== DONE WITH MIGRATION ================ 3073.16 PRESSURE: 236400 0 0 0 0 0 0 0 0 0 GPRESSURE: 236400 0 0 0 0 0 0 0 0 0 PRESSAVG: 236400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236400 0 0 0 0 0 0 0 0 0 ENERGY: 236400 1736.5892 3287.4836 3491.5024 742.3615 -36.3140 -1059.2374 0.0000 25217.6739 4913.7127 38293.7718 300.1569 33380.0591 38333.9964 297.7728 PRESSURE: 236500 0 0 0 0 0 0 0 0 0 GPRESSURE: 236500 0 0 0 0 0 0 0 0 0 PRESSAVG: 236500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236500 0 0 0 0 0 0 0 0 0 ENERGY: 236500 1747.9279 3282.1166 3480.9028 721.5347 -36.7932 -1043.6138 0.0000 25232.3626 4964.9804 38349.4181 303.2886 33384.4377 38394.7752 300.4409 PRESSURE: 236600 0 0 0 0 0 0 0 0 0 GPRESSURE: 236600 0 0 0 0 0 0 0 0 0 PRESSAVG: 236600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236600 0 0 0 0 0 0 0 0 0 ENERGY: 236600 1743.3202 3329.2074 3483.5933 696.8536 -35.7820 -1088.5343 0.0000 25245.6976 4886.8248 38261.1804 298.5145 33374.3556 38302.9258 298.1241 PRESSURE: 236700 0 0 0 0 0 0 0 0 0 GPRESSURE: 236700 0 0 0 0 0 0 0 0 0 PRESSAVG: 236700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236700 0 0 0 0 0 0 0 0 0 ENERGY: 236700 1725.1192 3346.2540 3520.0426 727.8977 -34.7007 -1111.1895 0.0000 25243.1231 4839.5218 38256.0683 295.6249 33416.5465 38288.3580 296.0452 PRESSURE: 236800 0 0 0 0 0 0 0 0 0 GPRESSURE: 236800 0 0 0 0 0 0 0 0 0 PRESSAVG: 236800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236800 0 0 0 0 0 0 0 0 0 ENERGY: 236800 1724.6670 3294.2189 3512.7982 715.7818 -35.4482 -1078.4701 0.0000 25239.1486 4866.8271 38239.5233 297.2929 33372.6961 38278.6660 297.4635 PRESSURE: 236900 0 0 0 0 0 0 0 0 0 GPRESSURE: 236900 0 0 0 0 0 0 0 0 0 PRESSAVG: 236900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 236900 0 0 0 0 0 0 0 0 0 ENERGY: 236900 1709.0309 3336.7214 3508.3546 721.0398 -34.6637 -1057.2415 0.0000 25228.4084 4858.9206 38270.5705 296.8099 33411.6499 38308.0908 298.1954 PRESSURE: 237000 0 0 0 0 0 0 0 0 0 GPRESSURE: 237000 0 0 0 0 0 0 0 0 0 PRESSAVG: 237000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237000 0 0 0 0 0 0 0 0 0 TIMING: 237000 CPU: 3058.6, 0.0128696/step Wall: 3080.85, 0.0129634/step, 0.954253 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 237000 1726.9403 3303.5245 3487.6876 707.3891 -34.3068 -1060.2582 0.0000 25238.3317 4846.7182 38216.0264 296.0645 33369.3082 38258.0338 297.6796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 237000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 237000 WRITING COORDINATES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 237100 0 0 0 0 0 0 0 0 0 GPRESSURE: 237100 0 0 0 0 0 0 0 0 0 PRESSAVG: 237100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237100 0 0 0 0 0 0 0 0 0 ENERGY: 237100 1728.6827 3295.5570 3476.0904 710.0652 -34.3494 -1079.0716 0.0000 25235.4032 4860.3684 38192.7459 296.8984 33332.3775 38233.0937 295.6243 PRESSURE: 237200 0 0 0 0 0 0 0 0 0 GPRESSURE: 237200 0 0 0 0 0 0 0 0 0 PRESSAVG: 237200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237200 0 0 0 0 0 0 0 0 0 ENERGY: 237200 1754.2498 3326.9777 3525.6430 732.0694 -34.0544 -1064.4197 0.0000 25229.7933 4843.1184 38313.3776 295.8446 33470.2592 38351.8720 297.6058 PRESSURE: 237300 0 0 0 0 0 0 0 0 0 GPRESSURE: 237300 0 0 0 0 0 0 0 0 0 PRESSAVG: 237300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237300 0 0 0 0 0 0 0 0 0 ENERGY: 237300 1700.1745 3340.2023 3481.8910 735.8284 -34.7947 -1048.0705 0.0000 25219.0991 4933.0121 38327.3423 301.3358 33394.3302 38373.5150 299.6587 PRESSURE: 237400 0 0 0 0 0 0 0 0 0 GPRESSURE: 237400 0 0 0 0 0 0 0 0 0 PRESSAVG: 237400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237400 0 0 0 0 0 0 0 0 0 ENERGY: 237400 1722.5022 3295.9306 3509.9105 721.6112 -34.3946 -1068.2477 0.0000 25206.4824 4901.5844 38255.3790 299.4161 33353.7946 38297.3777 299.2034 PRESSURE: 237500 0 0 0 0 0 0 0 0 0 GPRESSURE: 237500 0 0 0 0 0 0 0 0 0 PRESSAVG: 237500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237500 0 0 0 0 0 0 0 0 0 ENERGY: 237500 1747.3722 3240.7910 3514.8247 696.6128 -34.5476 -1062.6096 0.0000 25231.5013 4881.5054 38215.4502 298.1895 33333.9448 38252.7207 297.2707 PRESSURE: 237600 0 0 0 0 0 0 0 0 0 GPRESSURE: 237600 0 0 0 0 0 0 0 0 0 PRESSAVG: 237600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237600 0 0 0 0 0 0 0 0 0 ENERGY: 237600 1720.9671 3277.5827 3513.7299 738.3848 -35.9054 -1112.5480 0.0000 25232.9043 4866.9382 38202.0534 297.2997 33335.1152 38241.8995 295.7097 PRESSURE: 237700 0 0 0 0 0 0 0 0 0 GPRESSURE: 237700 0 0 0 0 0 0 0 0 0 PRESSAVG: 237700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237700 0 0 0 0 0 0 0 0 0 ENERGY: 237700 1762.3316 3291.1169 3502.5295 714.4090 -34.8300 -1055.3386 0.0000 25208.4506 4831.7210 38220.3899 295.1484 33388.6689 38260.5884 296.2276 PRESSURE: 237800 0 0 0 0 0 0 0 0 0 GPRESSURE: 237800 0 0 0 0 0 0 0 0 0 PRESSAVG: 237800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237800 0 0 0 0 0 0 0 0 0 ENERGY: 237800 1787.1108 3272.4981 3540.5906 682.5315 -33.7725 -1021.5574 0.0000 25207.0757 4854.9434 38289.4201 296.5670 33434.4767 38327.8801 297.8927 PRESSURE: 237900 0 0 0 0 0 0 0 0 0 GPRESSURE: 237900 0 0 0 0 0 0 0 0 0 PRESSAVG: 237900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 237900 0 0 0 0 0 0 0 0 0 ENERGY: 237900 1746.2594 3298.1986 3534.8288 737.9716 -34.2027 -1086.8982 0.0000 25220.0199 4883.7106 38299.8881 298.3242 33416.1775 38337.7700 298.2576 PRESSURE: 238000 0 0 0 0 0 0 0 0 0 GPRESSURE: 238000 0 0 0 0 0 0 0 0 0 PRESSAVG: 238000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238000 0 0 0 0 0 0 0 0 0 TIMING: 238000 CPU: 3071.45, 0.0128505/step Wall: 3093.79, 0.012943/step, 0.949152 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 238000 1719.4066 3307.0081 3475.4805 720.6938 -35.4197 -1058.4777 0.0000 25219.1012 4916.8868 38264.6796 300.3508 33347.7929 38308.5068 298.7986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 238000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 238000 WRITING COORDINATES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 238100 0 0 0 0 0 0 0 0 0 GPRESSURE: 238100 0 0 0 0 0 0 0 0 0 PRESSAVG: 238100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238100 0 0 0 0 0 0 0 0 0 ENERGY: 238100 1764.8481 3322.9749 3503.2334 702.4603 -35.9157 -1122.4362 0.0000 25225.7177 4843.8243 38204.7069 295.8877 33360.8826 38238.1758 297.4954 PRESSURE: 238200 0 0 0 0 0 0 0 0 0 GPRESSURE: 238200 0 0 0 0 0 0 0 0 0 PRESSAVG: 238200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238200 0 0 0 0 0 0 0 0 0 ENERGY: 238200 1756.3621 3335.9283 3485.6277 704.1251 -35.6440 -1098.3040 0.0000 25231.4903 4837.8450 38217.4304 295.5225 33379.5854 38257.4162 296.8676 PRESSURE: 238300 0 0 0 0 0 0 0 0 0 GPRESSURE: 238300 0 0 0 0 0 0 0 0 0 PRESSAVG: 238300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238300 0 0 0 0 0 0 0 0 0 ENERGY: 238300 1728.1180 3351.1397 3500.1876 702.3485 -35.8629 -1088.7101 0.0000 25216.5954 4849.5935 38223.4097 296.2402 33373.8162 38261.5848 297.5216 PRESSURE: 238400 0 0 0 0 0 0 0 0 0 GPRESSURE: 238400 0 0 0 0 0 0 0 0 0 PRESSAVG: 238400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238400 0 0 0 0 0 0 0 0 0 ENERGY: 238400 1752.2239 3249.9836 3494.1248 737.6937 -35.4093 -1062.5028 0.0000 25243.5647 4894.6092 38274.2879 298.9900 33379.6787 38306.3867 297.0923 PRESSURE: 238500 0 0 0 0 0 0 0 0 0 GPRESSURE: 238500 0 0 0 0 0 0 0 0 0 PRESSAVG: 238500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238500 0 0 0 0 0 0 0 0 0 ENERGY: 238500 1770.0230 3291.3456 3500.1600 715.1846 -35.3126 -1061.4795 0.0000 25239.1836 4835.3909 38254.4956 295.3726 33419.1047 38294.0541 297.0024 PRESSURE: 238600 0 0 0 0 0 0 0 0 0 GPRESSURE: 238600 0 0 0 0 0 0 0 0 0 PRESSAVG: 238600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238600 0 0 0 0 0 0 0 0 0 ENERGY: 238600 1751.5707 3344.4251 3511.8510 730.1580 -34.5624 -1110.1376 0.0000 25239.7492 4848.8015 38281.8555 296.1918 33433.0540 38318.4200 299.5869 PRESSURE: 238700 0 0 0 0 0 0 0 0 0 GPRESSURE: 238700 0 0 0 0 0 0 0 0 0 PRESSAVG: 238700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238700 0 0 0 0 0 0 0 0 0 ENERGY: 238700 1783.3174 3217.7632 3514.7125 703.6329 -34.9168 -1081.8019 0.0000 25245.8075 4879.6738 38228.1885 298.0776 33348.5148 38268.1794 297.4894 PRESSURE: 238800 0 0 0 0 0 0 0 0 0 GPRESSURE: 238800 0 0 0 0 0 0 0 0 0 PRESSAVG: 238800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238800 0 0 0 0 0 0 0 0 0 ENERGY: 238800 1782.3563 3375.0344 3506.4682 684.8705 -34.6169 -1096.8255 0.0000 25261.0162 4754.5072 38232.8105 290.4318 33478.3033 38274.9277 296.4151 PRESSURE: 238900 0 0 0 0 0 0 0 0 0 GPRESSURE: 238900 0 0 0 0 0 0 0 0 0 PRESSAVG: 238900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 238900 0 0 0 0 0 0 0 0 0 ENERGY: 238900 1735.2842 3248.3783 3503.8400 746.0535 -36.2463 -1080.2209 0.0000 25242.4808 4808.8252 38168.3950 293.7498 33359.5697 38208.0553 296.5291 PRESSURE: 239000 0 0 0 0 0 0 0 0 0 GPRESSURE: 239000 0 0 0 0 0 0 0 0 0 PRESSAVG: 239000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239000 0 0 0 0 0 0 0 0 0 TIMING: 239000 CPU: 3084.31, 0.0128597/step Wall: 3106.74, 0.0129509/step, 0.946135 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 239000 1773.0663 3298.9878 3491.2703 717.4120 -37.0761 -1055.4395 0.0000 25236.2273 4793.7069 38218.1550 292.8263 33424.4481 38253.3437 296.9827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 239000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 239000 WRITING COORDINATES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 239100 0 0 0 0 0 0 0 0 0 GPRESSURE: 239100 0 0 0 0 0 0 0 0 0 PRESSAVG: 239100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239100 0 0 0 0 0 0 0 0 0 ENERGY: 239100 1766.4864 3273.0916 3522.3436 711.5962 -36.3898 -1051.0641 0.0000 25198.2386 4802.7494 38187.0517 293.3787 33384.3024 38224.4430 297.8619 PRESSURE: 239200 0 0 0 0 0 0 0 0 0 GPRESSURE: 239200 0 0 0 0 0 0 0 0 0 PRESSAVG: 239200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239200 0 0 0 0 0 0 0 0 0 ENERGY: 239200 1758.6933 3260.7538 3504.2399 732.3905 -36.5918 -1145.2112 0.0000 25235.4272 4903.6555 38213.3572 299.5426 33309.7017 38257.1649 297.1407 PRESSURE: 239300 0 0 0 0 0 0 0 0 0 GPRESSURE: 239300 0 0 0 0 0 0 0 0 0 PRESSAVG: 239300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239300 0 0 0 0 0 0 0 0 0 ENERGY: 239300 1780.8650 3225.6025 3532.0955 748.0335 -36.7915 -1081.5449 0.0000 25234.3724 4816.1606 38218.7932 294.1979 33402.6326 38260.5888 295.7570 PRESSURE: 239400 0 0 0 0 0 0 0 0 0 GPRESSURE: 239400 0 0 0 0 0 0 0 0 0 PRESSAVG: 239400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239400 0 0 0 0 0 0 0 0 0 ENERGY: 239400 1770.9039 3274.9986 3500.0375 730.8491 -35.9551 -1128.2165 0.0000 25256.6150 4823.0473 38192.2798 294.6186 33369.2325 38233.6974 296.2222 PRESSURE: 239500 0 0 0 0 0 0 0 0 0 GPRESSURE: 239500 0 0 0 0 0 0 0 0 0 PRESSAVG: 239500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239500 0 0 0 0 0 0 0 0 0 ENERGY: 239500 1738.1924 3259.9038 3540.2890 703.9936 -35.7205 -1087.6269 0.0000 25225.1582 4838.9522 38183.1418 295.5901 33344.1896 38222.9002 296.2162 PRESSURE: 239600 0 0 0 0 0 0 0 0 0 GPRESSURE: 239600 0 0 0 0 0 0 0 0 0 PRESSAVG: 239600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239600 0 0 0 0 0 0 0 0 0 ENERGY: 239600 1746.5448 3265.0159 3536.8057 691.5567 -35.6341 -1073.5554 0.0000 25227.1189 4852.7789 38210.6316 296.4347 33357.8526 38254.3287 296.5350 PRESSURE: 239700 0 0 0 0 0 0 0 0 0 GPRESSURE: 239700 0 0 0 0 0 0 0 0 0 PRESSAVG: 239700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239700 0 0 0 0 0 0 0 0 0 ENERGY: 239700 1781.0897 3305.9543 3487.8048 714.6721 -35.9942 -1022.3388 0.0000 25199.9849 4892.9247 38324.0975 298.8871 33431.1728 38364.1207 298.3706 PRESSURE: 239800 0 0 0 0 0 0 0 0 0 GPRESSURE: 239800 0 0 0 0 0 0 0 0 0 PRESSAVG: 239800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239800 0 0 0 0 0 0 0 0 0 ENERGY: 239800 1766.2115 3304.2118 3483.6645 733.3404 -35.3316 -1086.5137 0.0000 25217.8112 4915.3363 38298.7302 300.2561 33383.3939 38336.4874 298.8921 PRESSURE: 239900 0 0 0 0 0 0 0 0 0 GPRESSURE: 239900 0 0 0 0 0 0 0 0 0 PRESSAVG: 239900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 239900 0 0 0 0 0 0 0 0 0 ENERGY: 239900 1801.1305 3294.4110 3491.4979 703.0863 -36.1346 -1139.5161 0.0000 25248.4251 4874.8466 38237.7467 297.7828 33362.9001 38272.8051 298.1962 PRESSURE: 240000 0 0 0 0 0 0 0 0 0 GPRESSURE: 240000 0 0 0 0 0 0 0 0 0 PRESSAVG: 240000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240000 0 0 0 0 0 0 0 0 0 TIMING: 240000 CPU: 3097.2, 0.0128838/step Wall: 3119.72, 0.0129777/step, 0.944486 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240000 1726.9743 3329.2566 3453.8442 717.8605 -35.5115 -1079.3242 0.0000 25220.6381 4912.2289 38245.9669 300.0663 33333.7380 38286.1258 297.6398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 240100 0 0 0 0 0 0 0 0 0 GPRESSURE: 240100 0 0 0 0 0 0 0 0 0 PRESSAVG: 240100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240100 0 0 0 0 0 0 0 0 0 ENERGY: 240100 1746.1031 3308.7027 3512.5365 718.8951 -34.6415 -1099.9311 0.0000 25241.0443 4852.9630 38245.6723 296.4460 33392.7093 38283.5587 298.3996 PRESSURE: 240200 0 0 0 0 0 0 0 0 0 GPRESSURE: 240200 0 0 0 0 0 0 0 0 0 PRESSAVG: 240200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240200 0 0 0 0 0 0 0 0 0 ENERGY: 240200 1722.2692 3349.4564 3478.1958 681.9543 -35.3808 -1083.1936 0.0000 25245.0934 4928.1708 38286.5654 301.0401 33358.3947 38330.1744 297.9422 LDB: ============= START OF LOAD BALANCING ============== 3123.68 LDB: ============== END OF LOAD BALANCING =============== 3123.68 LDB: =============== DONE WITH MIGRATION ================ 3123.68 PRESSURE: 240300 0 0 0 0 0 0 0 0 0 GPRESSURE: 240300 0 0 0 0 0 0 0 0 0 PRESSAVG: 240300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240300 0 0 0 0 0 0 0 0 0 ENERGY: 240300 1726.0463 3303.1516 3498.9535 714.2087 -35.6868 -1048.9050 0.0000 25214.6460 4931.7184 38304.1326 301.2568 33372.4143 38342.5902 298.7425 LDB: ============= START OF LOAD BALANCING ============== 3125 LDB: ============== END OF LOAD BALANCING =============== 3125 LDB: =============== DONE WITH MIGRATION ================ 3125 PRESSURE: 240400 0 0 0 0 0 0 0 0 0 GPRESSURE: 240400 0 0 0 0 0 0 0 0 0 PRESSAVG: 240400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240400 0 0 0 0 0 0 0 0 0 ENERGY: 240400 1750.7752 3394.8871 3484.8395 686.3335 -34.5083 -1094.0337 0.0000 25200.7107 4851.9658 38240.9698 296.3851 33389.0040 38288.0836 298.5912 PRESSURE: 240500 0 0 0 0 0 0 0 0 0 GPRESSURE: 240500 0 0 0 0 0 0 0 0 0 PRESSAVG: 240500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240500 0 0 0 0 0 0 0 0 0 ENERGY: 240500 1725.8754 3286.1852 3506.0711 715.9382 -35.0932 -1094.3718 0.0000 25231.8725 4875.4815 38211.9588 297.8215 33336.4773 38253.1409 297.4247 PRESSURE: 240600 0 0 0 0 0 0 0 0 0 GPRESSURE: 240600 0 0 0 0 0 0 0 0 0 PRESSAVG: 240600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240600 0 0 0 0 0 0 0 0 0 ENERGY: 240600 1769.6995 3368.4815 3474.1528 718.8038 -35.7637 -1113.5384 0.0000 25229.5705 4868.3820 38279.7880 297.3879 33411.4060 38314.0907 297.6392 PRESSURE: 240700 0 0 0 0 0 0 0 0 0 GPRESSURE: 240700 0 0 0 0 0 0 0 0 0 PRESSAVG: 240700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240700 0 0 0 0 0 0 0 0 0 ENERGY: 240700 1745.5455 3359.1656 3465.6781 712.1457 -35.2656 -1047.0553 0.0000 25225.3015 4838.1716 38263.6871 295.5425 33425.5155 38301.4881 298.0535 PRESSURE: 240800 0 0 0 0 0 0 0 0 0 GPRESSURE: 240800 0 0 0 0 0 0 0 0 0 PRESSAVG: 240800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240800 0 0 0 0 0 0 0 0 0 ENERGY: 240800 1745.4709 3365.4115 3485.0094 694.6254 -35.2521 -1110.8141 0.0000 25247.0631 4932.9776 38324.4917 301.3337 33391.5141 38369.7125 300.0425 PRESSURE: 240900 0 0 0 0 0 0 0 0 0 GPRESSURE: 240900 0 0 0 0 0 0 0 0 0 PRESSAVG: 240900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240900 0 0 0 0 0 0 0 0 0 ENERGY: 240900 1780.4409 3395.4113 3506.1392 709.1701 -34.7062 -1114.8104 0.0000 25233.0062 4877.5150 38352.1660 297.9458 33474.6509 38387.5717 300.7469 PRESSURE: 241000 0 0 0 0 0 0 0 0 0 GPRESSURE: 241000 0 0 0 0 0 0 0 0 0 PRESSAVG: 241000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241000 0 0 0 0 0 0 0 0 0 TIMING: 241000 CPU: 3110.08, 0.012879/step Wall: 3132.69, 0.0129698/step, 0.940313 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 241000 1742.4221 3373.0673 3494.4994 706.7521 -34.8135 -1073.0899 0.0000 25229.0390 4958.7677 38396.6442 302.9091 33437.8765 38440.7689 301.7513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 241000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 241000 WRITING COORDINATES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 241100 0 0 0 0 0 0 0 0 0 GPRESSURE: 241100 0 0 0 0 0 0 0 0 0 PRESSAVG: 241100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241100 0 0 0 0 0 0 0 0 0 ENERGY: 241100 1747.0904 3319.7623 3532.8298 721.8666 -35.0270 -1071.6372 0.0000 25215.3093 4907.0268 38337.2209 299.7485 33430.1941 38379.3793 301.7163 PRESSURE: 241200 0 0 0 0 0 0 0 0 0 GPRESSURE: 241200 0 0 0 0 0 0 0 0 0 PRESSAVG: 241200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241200 0 0 0 0 0 0 0 0 0 ENERGY: 241200 1777.5813 3333.5454 3525.2449 721.6867 -34.6403 -1053.1574 0.0000 25192.1955 4947.9873 38410.4434 302.2506 33462.4561 38453.0540 300.2061 PRESSURE: 241300 0 0 0 0 0 0 0 0 0 GPRESSURE: 241300 0 0 0 0 0 0 0 0 0 PRESSAVG: 241300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241300 0 0 0 0 0 0 0 0 0 ENERGY: 241300 1776.2112 3279.6264 3510.2546 727.8737 -35.0203 -1070.8349 0.0000 25222.6952 4964.5139 38375.3198 303.2601 33410.8059 38416.9167 303.1117 PRESSURE: 241400 0 0 0 0 0 0 0 0 0 GPRESSURE: 241400 0 0 0 0 0 0 0 0 0 PRESSAVG: 241400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241400 0 0 0 0 0 0 0 0 0 ENERGY: 241400 1746.9336 3421.6552 3517.7636 690.7063 -35.5200 -1078.8667 0.0000 25239.7255 4938.6101 38441.0075 301.6778 33502.3975 38480.4295 301.5320 PRESSURE: 241500 0 0 0 0 0 0 0 0 0 GPRESSURE: 241500 0 0 0 0 0 0 0 0 0 PRESSAVG: 241500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241500 0 0 0 0 0 0 0 0 0 ENERGY: 241500 1797.5719 3286.3375 3493.3918 712.2969 -37.1453 -1078.0985 0.0000 25234.3671 5015.4557 38424.1771 306.3719 33408.7214 38462.2565 303.8480 PRESSURE: 241600 0 0 0 0 0 0 0 0 0 GPRESSURE: 241600 0 0 0 0 0 0 0 0 0 PRESSAVG: 241600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241600 0 0 0 0 0 0 0 0 0 ENERGY: 241600 1786.0868 3343.3717 3495.9167 726.0950 -35.8821 -1091.0932 0.0000 25255.5050 4916.3774 38396.3771 300.3197 33479.9998 38434.7958 302.9578 PRESSURE: 241700 0 0 0 0 0 0 0 0 0 GPRESSURE: 241700 0 0 0 0 0 0 0 0 0 PRESSAVG: 241700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241700 0 0 0 0 0 0 0 0 0 ENERGY: 241700 1762.2880 3401.2545 3452.5924 696.1891 -35.4264 -1071.6096 0.0000 25245.7294 4980.0200 38431.0373 304.2073 33451.0174 38472.4423 302.9145 PRESSURE: 241800 0 0 0 0 0 0 0 0 0 GPRESSURE: 241800 0 0 0 0 0 0 0 0 0 PRESSAVG: 241800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241800 0 0 0 0 0 0 0 0 0 ENERGY: 241800 1732.5301 3350.4302 3505.2610 736.7677 -35.1982 -1068.7047 0.0000 25252.1720 4897.0893 38370.3473 299.1415 33473.2580 38412.7035 301.3726 PRESSURE: 241900 0 0 0 0 0 0 0 0 0 GPRESSURE: 241900 0 0 0 0 0 0 0 0 0 PRESSAVG: 241900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 241900 0 0 0 0 0 0 0 0 0 ENERGY: 241900 1784.1380 3364.9819 3510.0036 715.1858 -36.3788 -1091.1835 0.0000 25242.7484 4844.2201 38333.7156 295.9119 33489.4955 38373.6752 301.1933 PRESSURE: 242000 0 0 0 0 0 0 0 0 0 GPRESSURE: 242000 0 0 0 0 0 0 0 0 0 PRESSAVG: 242000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242000 0 0 0 0 0 0 0 0 0 TIMING: 242000 CPU: 3122.95, 0.0128711/step Wall: 3145.65, 0.0129623/step, 0.936168 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 242000 1781.2845 3344.9415 3489.5016 739.8698 -34.6154 -1084.0987 0.0000 25224.1207 4920.7535 38381.7575 300.5870 33461.0040 38415.9757 302.3004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 242000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 242000 WRITING COORDINATES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 242100 0 0 0 0 0 0 0 0 0 GPRESSURE: 242100 0 0 0 0 0 0 0 0 0 PRESSAVG: 242100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242100 0 0 0 0 0 0 0 0 0 ENERGY: 242100 1720.3736 3351.4347 3509.3117 730.4309 -34.5756 -1079.8781 0.0000 25200.2402 5004.3367 38401.6740 305.6927 33397.3374 38441.5452 303.2355 PRESSURE: 242200 0 0 0 0 0 0 0 0 0 GPRESSURE: 242200 0 0 0 0 0 0 0 0 0 PRESSAVG: 242200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242200 0 0 0 0 0 0 0 0 0 ENERGY: 242200 1750.1527 3404.3992 3508.1675 704.5404 -34.1309 -1058.7720 0.0000 25207.7080 4971.9101 38453.9749 303.7119 33482.0649 38497.8983 303.4816 PRESSURE: 242300 0 0 0 0 0 0 0 0 0 GPRESSURE: 242300 0 0 0 0 0 0 0 0 0 PRESSAVG: 242300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242300 0 0 0 0 0 0 0 0 0 ENERGY: 242300 1751.2220 3331.3608 3500.2038 712.2408 -34.7067 -1027.4556 0.0000 25206.4851 4980.6448 38419.9951 304.2455 33439.3502 38462.6196 304.1381 PRESSURE: 242400 0 0 0 0 0 0 0 0 0 GPRESSURE: 242400 0 0 0 0 0 0 0 0 0 PRESSAVG: 242400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242400 0 0 0 0 0 0 0 0 0 ENERGY: 242400 1713.5586 3309.8658 3457.3408 722.7553 -34.5247 -1039.8775 0.0000 25204.8566 4994.8563 38328.8312 305.1136 33333.9749 38368.7571 303.6157 PRESSURE: 242500 0 0 0 0 0 0 0 0 0 GPRESSURE: 242500 0 0 0 0 0 0 0 0 0 PRESSAVG: 242500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242500 0 0 0 0 0 0 0 0 0 ENERGY: 242500 1767.2140 3368.1662 3489.5187 713.2237 -35.1850 -1087.2727 0.0000 25207.9814 4952.4165 38376.0627 302.5212 33423.6462 38415.6686 301.5525 PRESSURE: 242600 0 0 0 0 0 0 0 0 0 GPRESSURE: 242600 0 0 0 0 0 0 0 0 0 PRESSAVG: 242600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242600 0 0 0 0 0 0 0 0 0 ENERGY: 242600 1738.2374 3340.6126 3472.8159 702.0566 -36.1266 -1056.3023 0.0000 25214.5309 4973.1830 38349.0074 303.7897 33375.8244 38388.2039 301.8490 PRESSURE: 242700 0 0 0 0 0 0 0 0 0 GPRESSURE: 242700 0 0 0 0 0 0 0 0 0 PRESSAVG: 242700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242700 0 0 0 0 0 0 0 0 0 ENERGY: 242700 1766.8371 3407.6986 3448.8592 715.0341 -35.9033 -1125.0553 0.0000 25231.3401 4961.3946 38370.2051 303.0696 33408.8105 38411.8991 302.1187 PRESSURE: 242800 0 0 0 0 0 0 0 0 0 GPRESSURE: 242800 0 0 0 0 0 0 0 0 0 PRESSAVG: 242800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242800 0 0 0 0 0 0 0 0 0 ENERGY: 242800 1769.0141 3345.6886 3510.8370 738.0584 -35.5230 -1095.1499 0.0000 25251.1128 4867.5628 38351.6008 297.3378 33484.0380 38389.8183 301.1849 PRESSURE: 242900 0 0 0 0 0 0 0 0 0 GPRESSURE: 242900 0 0 0 0 0 0 0 0 0 PRESSAVG: 242900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 242900 0 0 0 0 0 0 0 0 0 ENERGY: 242900 1768.1809 3318.7869 3490.6192 711.8489 -35.0669 -1107.0683 0.0000 25246.9080 4930.7475 38324.9562 301.1975 33394.2087 38366.7609 299.9168 PRESSURE: 243000 0 0 0 0 0 0 0 0 0 GPRESSURE: 243000 0 0 0 0 0 0 0 0 0 PRESSAVG: 243000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243000 0 0 0 0 0 0 0 0 0 TIMING: 243000 CPU: 3135.81, 0.0128656/step Wall: 3158.61, 0.0129574/step, 0.932212 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 243000 1731.8139 3354.2771 3491.3516 687.3789 -34.7320 -1073.9665 0.0000 25239.8523 4912.9743 38308.9495 300.1118 33395.9752 38347.0063 299.0398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 243000 WRITING COORDINATES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 243100 0 0 0 0 0 0 0 0 0 GPRESSURE: 243100 0 0 0 0 0 0 0 0 0 PRESSAVG: 243100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243100 0 0 0 0 0 0 0 0 0 ENERGY: 243100 1770.7555 3320.7372 3453.0547 713.4499 -35.2226 -1053.0383 0.0000 25221.3226 4930.0766 38321.1356 301.1565 33391.0590 38360.8504 299.5049 PRESSURE: 243200 0 0 0 0 0 0 0 0 0 GPRESSURE: 243200 0 0 0 0 0 0 0 0 0 PRESSAVG: 243200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243200 0 0 0 0 0 0 0 0 0 ENERGY: 243200 1710.3397 3329.1211 3493.8320 713.8494 -35.2941 -1090.8314 0.0000 25245.8222 4979.8132 38346.6521 304.1947 33366.8389 38386.2791 301.6502 PRESSURE: 243300 0 0 0 0 0 0 0 0 0 GPRESSURE: 243300 0 0 0 0 0 0 0 0 0 PRESSAVG: 243300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243300 0 0 0 0 0 0 0 0 0 ENERGY: 243300 1781.9360 3344.6366 3445.3199 706.6457 -35.0595 -1064.6434 0.0000 25243.6719 4975.3521 38397.8593 303.9222 33422.5072 38438.5649 301.5048 PRESSURE: 243400 0 0 0 0 0 0 0 0 0 GPRESSURE: 243400 0 0 0 0 0 0 0 0 0 PRESSAVG: 243400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243400 0 0 0 0 0 0 0 0 0 ENERGY: 243400 1767.6953 3322.3577 3465.3141 703.7971 -34.9041 -1045.5766 0.0000 25225.7516 4887.8577 38292.2928 298.5776 33404.4351 38329.5718 301.5177 PRESSURE: 243500 0 0 0 0 0 0 0 0 0 GPRESSURE: 243500 0 0 0 0 0 0 0 0 0 PRESSAVG: 243500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243500 0 0 0 0 0 0 0 0 0 ENERGY: 243500 1724.7304 3328.1897 3487.7377 696.5086 -35.5971 -1052.1768 0.0000 25248.6451 4860.7821 38258.8197 296.9236 33398.0376 38299.2170 298.1699 PRESSURE: 243600 0 0 0 0 0 0 0 0 0 GPRESSURE: 243600 0 0 0 0 0 0 0 0 0 PRESSAVG: 243600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243600 0 0 0 0 0 0 0 0 0 ENERGY: 243600 1732.8080 3355.8504 3496.8152 717.4353 -36.3806 -1073.0523 0.0000 25252.5291 4877.0811 38323.0862 297.9193 33446.0050 38362.3582 299.9322 PRESSURE: 243700 0 0 0 0 0 0 0 0 0 GPRESSURE: 243700 0 0 0 0 0 0 0 0 0 PRESSAVG: 243700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243700 0 0 0 0 0 0 0 0 0 ENERGY: 243700 1743.1979 3264.1075 3513.3319 739.4343 -37.1186 -1086.3974 0.0000 25240.0107 4914.4281 38290.9944 300.2006 33376.5663 38337.7327 301.0074 PRESSURE: 243800 0 0 0 0 0 0 0 0 0 GPRESSURE: 243800 0 0 0 0 0 0 0 0 0 PRESSAVG: 243800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243800 0 0 0 0 0 0 0 0 0 ENERGY: 243800 1786.1189 3251.0011 3474.1383 722.5129 -37.2958 -1030.4349 0.0000 25221.0961 4917.5161 38304.6528 300.3893 33387.1366 38343.0642 299.4777 PRESSURE: 243900 0 0 0 0 0 0 0 0 0 GPRESSURE: 243900 0 0 0 0 0 0 0 0 0 PRESSAVG: 243900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 243900 0 0 0 0 0 0 0 0 0 ENERGY: 243900 1728.5041 3285.6890 3470.2770 740.5499 -36.0145 -1032.2906 0.0000 25213.9097 4896.6348 38267.2594 299.1137 33370.6247 38309.2632 299.3474 PRESSURE: 244000 0 0 0 0 0 0 0 0 0 GPRESSURE: 244000 0 0 0 0 0 0 0 0 0 PRESSAVG: 244000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244000 0 0 0 0 0 0 0 0 0 TIMING: 244000 CPU: 3148.66, 0.0128511/step Wall: 3171.55, 0.0129416/step, 0.927479 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 244000 1807.4329 3261.7682 3495.3784 712.1041 -35.5567 -1067.1422 0.0000 25217.7820 4883.8897 38275.6565 298.3352 33391.7668 38308.4530 298.6458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 244000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 244000 WRITING COORDINATES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 244100 0 0 0 0 0 0 0 0 0 GPRESSURE: 244100 0 0 0 0 0 0 0 0 0 PRESSAVG: 244100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244100 0 0 0 0 0 0 0 0 0 ENERGY: 244100 1771.3226 3309.4875 3496.9814 705.6413 -34.8726 -1102.1003 0.0000 25209.7267 4802.7823 38158.9688 293.3807 33356.1865 38196.5409 297.1412 PRESSURE: 244200 0 0 0 0 0 0 0 0 0 GPRESSURE: 244200 0 0 0 0 0 0 0 0 0 PRESSAVG: 244200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244200 0 0 0 0 0 0 0 0 0 ENERGY: 244200 1747.7770 3307.5783 3478.7221 715.8347 -36.1032 -1082.9351 0.0000 25227.2647 4788.3214 38146.4599 292.4973 33358.1384 38187.1995 296.8690 LDB: ============= START OF LOAD BALANCING ============== 3175.51 LDB: ============== END OF LOAD BALANCING =============== 3175.51 LDB: =============== DONE WITH MIGRATION ================ 3175.51 PRESSURE: 244300 0 0 0 0 0 0 0 0 0 GPRESSURE: 244300 0 0 0 0 0 0 0 0 0 PRESSAVG: 244300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244300 0 0 0 0 0 0 0 0 0 ENERGY: 244300 1717.2765 3237.8193 3476.2524 723.3568 -34.3439 -1106.0019 0.0000 25237.3919 4901.9907 38153.7417 299.4409 33251.7510 38199.7618 295.1752 LDB: ============= START OF LOAD BALANCING ============== 3176.82 LDB: ============== END OF LOAD BALANCING =============== 3176.82 LDB: =============== DONE WITH MIGRATION ================ 3176.82 PRESSURE: 244400 0 0 0 0 0 0 0 0 0 GPRESSURE: 244400 0 0 0 0 0 0 0 0 0 PRESSAVG: 244400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244400 0 0 0 0 0 0 0 0 0 ENERGY: 244400 1721.4754 3241.3627 3524.3498 743.5349 -34.9992 -1168.4968 0.0000 25227.8227 4904.1783 38159.2277 299.5745 33255.0495 38198.1881 295.5103 PRESSURE: 244500 0 0 0 0 0 0 0 0 0 GPRESSURE: 244500 0 0 0 0 0 0 0 0 0 PRESSAVG: 244500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244500 0 0 0 0 0 0 0 0 0 ENERGY: 244500 1754.9529 3270.5510 3543.0284 732.1530 -34.0319 -1032.3893 0.0000 25190.4431 4841.2111 38265.9184 295.7281 33424.7073 38304.7315 297.9835 PRESSURE: 244600 0 0 0 0 0 0 0 0 0 GPRESSURE: 244600 0 0 0 0 0 0 0 0 0 PRESSAVG: 244600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244600 0 0 0 0 0 0 0 0 0 ENERGY: 244600 1740.7535 3341.8941 3492.8752 736.9317 -33.9636 -1035.6996 0.0000 25175.3497 4924.6140 38342.7548 300.8228 33418.1408 38380.3250 300.0625 PRESSURE: 244700 0 0 0 0 0 0 0 0 0 GPRESSURE: 244700 0 0 0 0 0 0 0 0 0 PRESSAVG: 244700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244700 0 0 0 0 0 0 0 0 0 ENERGY: 244700 1767.5028 3348.2740 3533.9455 698.3468 -34.7850 -1098.1184 0.0000 25202.4178 4937.5683 38355.1517 301.6142 33417.5834 38397.3793 301.3801 PRESSURE: 244800 0 0 0 0 0 0 0 0 0 GPRESSURE: 244800 0 0 0 0 0 0 0 0 0 PRESSAVG: 244800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244800 0 0 0 0 0 0 0 0 0 ENERGY: 244800 1812.3609 3298.0700 3501.5449 709.7817 -34.9952 -1073.1418 0.0000 25216.3313 4924.8555 38354.8073 300.8376 33429.9518 38392.4613 301.7424 PRESSURE: 244900 0 0 0 0 0 0 0 0 0 GPRESSURE: 244900 0 0 0 0 0 0 0 0 0 PRESSAVG: 244900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 244900 0 0 0 0 0 0 0 0 0 ENERGY: 244900 1739.6473 3371.7382 3511.5691 719.9983 -36.6814 -1060.2048 0.0000 25218.7529 4948.4340 38413.2536 302.2779 33464.8196 38453.4669 301.5208 PRESSURE: 245000 0 0 0 0 0 0 0 0 0 GPRESSURE: 245000 0 0 0 0 0 0 0 0 0 PRESSAVG: 245000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245000 0 0 0 0 0 0 0 0 0 TIMING: 245000 CPU: 3161.54, 0.012878/step Wall: 3184.52, 0.0129725/step, 0.92609 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 245000 1828.0828 3345.0298 3477.2236 731.0924 -36.4721 -1086.7724 0.0000 25223.2785 4973.2214 38454.6839 303.7920 33481.4625 38493.8901 302.7609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 245100 0 0 0 0 0 0 0 0 0 GPRESSURE: 245100 0 0 0 0 0 0 0 0 0 PRESSAVG: 245100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245100 0 0 0 0 0 0 0 0 0 ENERGY: 245100 1822.3924 3372.3381 3478.9481 677.6699 -36.2634 -1103.9406 0.0000 25260.0641 5009.1778 38480.3864 305.9885 33471.2086 38519.8740 306.4935 PRESSURE: 245200 0 0 0 0 0 0 0 0 0 GPRESSURE: 245200 0 0 0 0 0 0 0 0 0 PRESSAVG: 245200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245200 0 0 0 0 0 0 0 0 0 ENERGY: 245200 1794.0136 3393.1342 3488.4957 703.7288 -36.1450 -1045.7335 0.0000 25233.5736 4857.7303 38388.7976 296.7372 33531.0673 38433.0938 303.5328 PRESSURE: 245300 0 0 0 0 0 0 0 0 0 GPRESSURE: 245300 0 0 0 0 0 0 0 0 0 PRESSAVG: 245300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245300 0 0 0 0 0 0 0 0 0 ENERGY: 245300 1784.6122 3345.9870 3498.0995 727.7447 -34.8242 -1065.7068 0.0000 25219.1398 4919.7009 38394.7530 300.5227 33475.0521 38435.8686 302.1631 PRESSURE: 245400 0 0 0 0 0 0 0 0 0 GPRESSURE: 245400 0 0 0 0 0 0 0 0 0 PRESSAVG: 245400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245400 0 0 0 0 0 0 0 0 0 ENERGY: 245400 1705.9409 3273.0457 3491.2497 759.6379 -33.6158 -1041.2943 0.0000 25227.9929 4944.6179 38327.5750 302.0448 33382.9571 38364.0492 301.8276 PRESSURE: 245500 0 0 0 0 0 0 0 0 0 GPRESSURE: 245500 0 0 0 0 0 0 0 0 0 PRESSAVG: 245500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245500 0 0 0 0 0 0 0 0 0 ENERGY: 245500 1752.3304 3262.2554 3506.2793 717.8830 -33.9498 -1077.0213 0.0000 25219.9354 4933.8421 38281.5545 301.3865 33347.7124 38323.7368 298.9730 PRESSURE: 245600 0 0 0 0 0 0 0 0 0 GPRESSURE: 245600 0 0 0 0 0 0 0 0 0 PRESSAVG: 245600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245600 0 0 0 0 0 0 0 0 0 ENERGY: 245600 1795.7096 3323.6515 3498.3851 701.3607 -35.7786 -1110.7343 0.0000 25241.4911 4930.6414 38344.7266 301.1910 33414.0852 38383.9887 300.8992 PRESSURE: 245700 0 0 0 0 0 0 0 0 0 GPRESSURE: 245700 0 0 0 0 0 0 0 0 0 PRESSAVG: 245700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245700 0 0 0 0 0 0 0 0 0 ENERGY: 245700 1770.9487 3287.1601 3509.5736 735.6095 -35.8261 -1081.7354 0.0000 25223.6747 4936.8111 38346.2162 301.5679 33409.4050 38385.7978 300.7551 PRESSURE: 245800 0 0 0 0 0 0 0 0 0 GPRESSURE: 245800 0 0 0 0 0 0 0 0 0 PRESSAVG: 245800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245800 0 0 0 0 0 0 0 0 0 ENERGY: 245800 1757.2931 3304.6592 3491.8930 725.0694 -35.0526 -1053.6722 0.0000 25210.7028 4927.3936 38328.2863 300.9926 33400.8927 38371.0626 301.7939 PRESSURE: 245900 0 0 0 0 0 0 0 0 0 GPRESSURE: 245900 0 0 0 0 0 0 0 0 0 PRESSAVG: 245900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 245900 0 0 0 0 0 0 0 0 0 ENERGY: 245900 1756.9596 3288.3119 3530.2084 671.0648 -35.6970 -1034.5273 0.0000 25197.8578 4924.8098 38298.9879 300.8348 33374.1781 38336.8296 300.5960 PRESSURE: 246000 0 0 0 0 0 0 0 0 0 GPRESSURE: 246000 0 0 0 0 0 0 0 0 0 PRESSAVG: 246000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246000 0 0 0 0 0 0 0 0 0 TIMING: 246000 CPU: 3174.4, 0.0128561/step Wall: 3197.48, 0.0129556/step, 0.921285 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 246000 1751.2310 3375.2013 3524.9581 717.9006 -35.5985 -1089.6986 0.0000 25236.0624 4844.6605 38324.7166 295.9388 33480.0561 38358.4467 299.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 246000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 246000 WRITING COORDINATES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 246100 0 0 0 0 0 0 0 0 0 GPRESSURE: 246100 0 0 0 0 0 0 0 0 0 PRESSAVG: 246100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246100 0 0 0 0 0 0 0 0 0 ENERGY: 246100 1757.8171 3320.1403 3473.4565 725.8942 -35.2022 -1078.8810 0.0000 25206.7149 4893.2177 38263.1575 298.9050 33369.9398 38302.2201 299.9470 PRESSURE: 246200 0 0 0 0 0 0 0 0 0 GPRESSURE: 246200 0 0 0 0 0 0 0 0 0 PRESSAVG: 246200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246200 0 0 0 0 0 0 0 0 0 ENERGY: 246200 1730.7342 3313.5248 3474.9622 723.6722 -35.3519 -1073.9325 0.0000 25203.6022 4950.9659 38288.1772 302.4326 33337.2113 38329.6930 300.3334 PRESSURE: 246300 0 0 0 0 0 0 0 0 0 GPRESSURE: 246300 0 0 0 0 0 0 0 0 0 PRESSAVG: 246300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246300 0 0 0 0 0 0 0 0 0 ENERGY: 246300 1805.9030 3389.3604 3486.3360 725.2082 -36.4276 -1095.1270 0.0000 25215.1995 4956.7550 38447.2076 302.7862 33490.4526 38489.1549 302.5439 PRESSURE: 246400 0 0 0 0 0 0 0 0 0 GPRESSURE: 246400 0 0 0 0 0 0 0 0 0 PRESSAVG: 246400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246400 0 0 0 0 0 0 0 0 0 ENERGY: 246400 1775.8664 3355.9201 3465.8913 705.7729 -36.3199 -1086.1975 0.0000 25202.2239 4976.3398 38359.4971 303.9825 33383.1572 38402.7662 302.8562 PRESSURE: 246500 0 0 0 0 0 0 0 0 0 GPRESSURE: 246500 0 0 0 0 0 0 0 0 0 PRESSAVG: 246500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246500 0 0 0 0 0 0 0 0 0 ENERGY: 246500 1802.2659 3355.6359 3490.1248 732.9308 -35.4260 -1101.1905 0.0000 25217.3077 4854.2914 38315.9399 296.5271 33461.6485 38358.3304 300.0074 PRESSURE: 246600 0 0 0 0 0 0 0 0 0 GPRESSURE: 246600 0 0 0 0 0 0 0 0 0 PRESSAVG: 246600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246600 0 0 0 0 0 0 0 0 0 ENERGY: 246600 1773.6693 3367.7427 3478.5514 709.4810 -35.2619 -1098.3308 0.0000 25207.1063 4878.5878 38281.5457 298.0113 33402.9579 38323.6799 298.7247 PRESSURE: 246700 0 0 0 0 0 0 0 0 0 GPRESSURE: 246700 0 0 0 0 0 0 0 0 0 PRESSAVG: 246700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246700 0 0 0 0 0 0 0 0 0 ENERGY: 246700 1754.9269 3321.2963 3497.0882 714.4773 -34.5179 -1047.5065 0.0000 25207.9839 4903.2452 38316.9933 299.5175 33413.7481 38362.6632 300.7769 PRESSURE: 246800 0 0 0 0 0 0 0 0 0 GPRESSURE: 246800 0 0 0 0 0 0 0 0 0 PRESSAVG: 246800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246800 0 0 0 0 0 0 0 0 0 ENERGY: 246800 1778.7887 3345.6111 3497.4802 689.3208 -35.8373 -1083.7720 0.0000 25230.8580 4897.3639 38319.8135 299.1582 33422.4495 38359.1538 299.6563 PRESSURE: 246900 0 0 0 0 0 0 0 0 0 GPRESSURE: 246900 0 0 0 0 0 0 0 0 0 PRESSAVG: 246900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 246900 0 0 0 0 0 0 0 0 0 ENERGY: 246900 1778.4414 3317.5954 3519.1192 720.0988 -34.0833 -1080.4856 0.0000 25200.5402 4812.8343 38234.0605 293.9947 33421.2262 38271.9329 299.6797 PRESSURE: 247000 0 0 0 0 0 0 0 0 0 GPRESSURE: 247000 0 0 0 0 0 0 0 0 0 PRESSAVG: 247000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247000 0 0 0 0 0 0 0 0 0 TIMING: 247000 CPU: 3187.26, 0.0128647/step Wall: 3210.44, 0.0129591/step, 0.917934 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 247000 1738.6249 3265.5266 3502.2831 705.7091 -34.8584 -1056.6772 0.0000 25201.4106 4933.3861 38255.4045 301.3587 33322.0185 38297.3846 298.8249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 247000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 247000 WRITING COORDINATES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 247100 0 0 0 0 0 0 0 0 0 GPRESSURE: 247100 0 0 0 0 0 0 0 0 0 PRESSAVG: 247100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247100 0 0 0 0 0 0 0 0 0 ENERGY: 247100 1788.4486 3328.5315 3493.6231 693.2391 -35.0826 -1107.1440 0.0000 25221.0345 4842.9107 38225.5609 295.8319 33382.6501 38264.6239 297.8468 PRESSURE: 247200 0 0 0 0 0 0 0 0 0 GPRESSURE: 247200 0 0 0 0 0 0 0 0 0 PRESSAVG: 247200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247200 0 0 0 0 0 0 0 0 0 ENERGY: 247200 1738.7737 3248.3555 3494.6188 709.8911 -34.7480 -1083.2307 0.0000 25212.4094 4970.1666 38256.2364 303.6054 33286.0698 38293.5949 298.6110 PRESSURE: 247300 0 0 0 0 0 0 0 0 0 GPRESSURE: 247300 0 0 0 0 0 0 0 0 0 PRESSAVG: 247300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247300 0 0 0 0 0 0 0 0 0 ENERGY: 247300 1811.4018 3324.7909 3508.3238 730.3596 -33.8125 -1106.7413 0.0000 25221.2468 4887.7931 38343.3622 298.5736 33455.5691 38379.5992 298.1949 PRESSURE: 247400 0 0 0 0 0 0 0 0 0 GPRESSURE: 247400 0 0 0 0 0 0 0 0 0 PRESSAVG: 247400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247400 0 0 0 0 0 0 0 0 0 ENERGY: 247400 1739.9154 3367.8455 3510.3558 701.6870 -34.8284 -1058.8121 0.0000 25217.6091 4965.4676 38409.2399 303.3184 33443.7723 38449.7078 303.0073 PRESSURE: 247500 0 0 0 0 0 0 0 0 0 GPRESSURE: 247500 0 0 0 0 0 0 0 0 0 PRESSAVG: 247500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247500 0 0 0 0 0 0 0 0 0 ENERGY: 247500 1754.3994 3300.0224 3514.5843 694.6093 -33.8579 -1039.4020 0.0000 25237.6472 4917.9616 38345.9642 300.4165 33428.0026 38382.0871 302.0894 PRESSURE: 247600 0 0 0 0 0 0 0 0 0 GPRESSURE: 247600 0 0 0 0 0 0 0 0 0 PRESSAVG: 247600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247600 0 0 0 0 0 0 0 0 0 ENERGY: 247600 1755.2784 3414.7245 3517.6319 696.1420 -35.0731 -1040.9972 0.0000 25209.7159 4822.2142 38339.6365 294.5677 33517.4223 38377.6448 301.0706 PRESSURE: 247700 0 0 0 0 0 0 0 0 0 GPRESSURE: 247700 0 0 0 0 0 0 0 0 0 PRESSAVG: 247700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247700 0 0 0 0 0 0 0 0 0 ENERGY: 247700 1761.1460 3329.3991 3464.8539 718.7251 -35.3874 -1042.9918 0.0000 25201.1229 4957.1496 38354.0173 302.8103 33396.8678 38392.3592 300.3884 PRESSURE: 247800 0 0 0 0 0 0 0 0 0 GPRESSURE: 247800 0 0 0 0 0 0 0 0 0 PRESSAVG: 247800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247800 0 0 0 0 0 0 0 0 0 ENERGY: 247800 1775.2140 3330.5946 3492.7562 714.3924 -35.1290 -1131.3393 0.0000 25200.8413 4892.1352 38239.4655 298.8388 33347.3303 38278.9546 299.8945 PRESSURE: 247900 0 0 0 0 0 0 0 0 0 GPRESSURE: 247900 0 0 0 0 0 0 0 0 0 PRESSAVG: 247900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 247900 0 0 0 0 0 0 0 0 0 ENERGY: 247900 1739.6652 3311.2939 3477.5916 717.6246 -35.2846 -1066.2994 0.0000 25189.3212 4885.9537 38219.8661 298.4612 33333.9124 38260.3393 298.4140 PRESSURE: 248000 0 0 0 0 0 0 0 0 0 GPRESSURE: 248000 0 0 0 0 0 0 0 0 0 PRESSAVG: 248000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248000 0 0 0 0 0 0 0 0 0 TIMING: 248000 CPU: 3200.09, 0.0128277/step Wall: 3223.36, 0.0129208/step, 0.911634 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 248000 1738.7493 3426.4949 3480.7891 695.5662 -35.4639 -1122.1491 0.0000 25224.5569 4785.6996 38194.2430 292.3372 33408.5435 38234.1565 296.5445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 248000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 248000 WRITING COORDINATES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 248100 0 0 0 0 0 0 0 0 0 GPRESSURE: 248100 0 0 0 0 0 0 0 0 0 PRESSAVG: 248100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248100 0 0 0 0 0 0 0 0 0 ENERGY: 248100 1731.5949 3301.2766 3483.7872 738.4923 -36.0929 -1099.8859 0.0000 25224.6878 4914.8990 38258.7590 300.2294 33343.8600 38299.2557 296.5745 PRESSURE: 248200 0 0 0 0 0 0 0 0 0 GPRESSURE: 248200 0 0 0 0 0 0 0 0 0 PRESSAVG: 248200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248200 0 0 0 0 0 0 0 0 0 ENERGY: 248200 1776.8273 3342.0722 3509.0308 699.1639 -35.7246 -1105.6457 0.0000 25205.4696 4844.0982 38235.2917 295.9045 33391.1935 38278.5908 298.7015 LDB: ============= START OF LOAD BALANCING ============== 3227.31 LDB: ============== END OF LOAD BALANCING =============== 3227.31 LDB: =============== DONE WITH MIGRATION ================ 3227.31 PRESSURE: 248300 0 0 0 0 0 0 0 0 0 GPRESSURE: 248300 0 0 0 0 0 0 0 0 0 PRESSAVG: 248300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248300 0 0 0 0 0 0 0 0 0 ENERGY: 248300 1789.2397 3351.1831 3496.5863 691.4641 -35.4598 -1114.9480 0.0000 25215.6073 4878.6330 38272.3057 298.0141 33393.6727 38312.9498 298.5761 LDB: ============= START OF LOAD BALANCING ============== 3228.63 LDB: ============== END OF LOAD BALANCING =============== 3228.63 LDB: =============== DONE WITH MIGRATION ================ 3228.63 PRESSURE: 248400 0 0 0 0 0 0 0 0 0 GPRESSURE: 248400 0 0 0 0 0 0 0 0 0 PRESSAVG: 248400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248400 0 0 0 0 0 0 0 0 0 ENERGY: 248400 1745.4750 3280.1355 3503.5603 704.2197 -36.2008 -1060.6089 0.0000 25201.5599 4926.8793 38265.0200 300.9612 33338.1407 38305.9774 298.2911 PRESSURE: 248500 0 0 0 0 0 0 0 0 0 GPRESSURE: 248500 0 0 0 0 0 0 0 0 0 PRESSAVG: 248500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248500 0 0 0 0 0 0 0 0 0 ENERGY: 248500 1717.1889 3361.0490 3484.1334 712.7648 -36.4479 -1099.7565 0.0000 25213.0023 4845.4800 38197.4140 295.9889 33351.9340 38238.9022 298.3731 PRESSURE: 248600 0 0 0 0 0 0 0 0 0 GPRESSURE: 248600 0 0 0 0 0 0 0 0 0 PRESSAVG: 248600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248600 0 0 0 0 0 0 0 0 0 ENERGY: 248600 1751.8490 3341.4325 3514.9443 705.7642 -36.2180 -1116.2586 0.0000 25240.4160 4833.3499 38235.2794 295.2479 33401.9295 38270.9617 296.9920 PRESSURE: 248700 0 0 0 0 0 0 0 0 0 GPRESSURE: 248700 0 0 0 0 0 0 0 0 0 PRESSAVG: 248700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248700 0 0 0 0 0 0 0 0 0 ENERGY: 248700 1744.0780 3304.8363 3510.1357 710.1700 -35.6086 -1067.4312 0.0000 25197.8376 4940.7038 38304.7215 301.8057 33364.0177 38343.8834 298.6238 PRESSURE: 248800 0 0 0 0 0 0 0 0 0 GPRESSURE: 248800 0 0 0 0 0 0 0 0 0 PRESSAVG: 248800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248800 0 0 0 0 0 0 0 0 0 ENERGY: 248800 1761.7806 3292.4750 3523.5152 735.6166 -35.6747 -1093.6870 0.0000 25200.0074 4930.7251 38314.7581 301.1961 33384.0331 38354.0047 300.4899 PRESSURE: 248900 0 0 0 0 0 0 0 0 0 GPRESSURE: 248900 0 0 0 0 0 0 0 0 0 PRESSAVG: 248900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 248900 0 0 0 0 0 0 0 0 0 ENERGY: 248900 1744.5635 3339.5663 3533.2180 731.1688 -34.6104 -1056.8873 0.0000 25184.2449 4869.2042 38310.4681 297.4381 33441.2638 38353.6456 300.3094 PRESSURE: 249000 0 0 0 0 0 0 0 0 0 GPRESSURE: 249000 0 0 0 0 0 0 0 0 0 PRESSAVG: 249000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249000 0 0 0 0 0 0 0 0 0 TIMING: 249000 CPU: 3212.95, 0.0128595/step Wall: 3236.31, 0.0129518/step, 0.910226 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 249000 1802.6980 3257.6467 3536.9228 696.7029 -35.3081 -1072.1211 0.0000 25189.7871 5004.2667 38380.5951 305.6885 33376.3284 38425.2181 301.7221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 249000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 249000 WRITING COORDINATES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 249100 0 0 0 0 0 0 0 0 0 GPRESSURE: 249100 0 0 0 0 0 0 0 0 0 PRESSAVG: 249100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249100 0 0 0 0 0 0 0 0 0 ENERGY: 249100 1759.2167 3296.4123 3528.4112 687.2564 -35.1749 -1021.0760 0.0000 25190.5572 4970.6647 38376.2675 303.6359 33405.6029 38418.3027 303.3660 PRESSURE: 249200 0 0 0 0 0 0 0 0 0 GPRESSURE: 249200 0 0 0 0 0 0 0 0 0 PRESSAVG: 249200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249200 0 0 0 0 0 0 0 0 0 ENERGY: 249200 1776.4137 3300.6297 3521.1800 732.6360 -36.2590 -1092.2908 0.0000 25202.1553 4975.3345 38379.7994 303.9211 33404.4649 38421.3154 301.5725 PRESSURE: 249300 0 0 0 0 0 0 0 0 0 GPRESSURE: 249300 0 0 0 0 0 0 0 0 0 PRESSAVG: 249300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249300 0 0 0 0 0 0 0 0 0 ENERGY: 249300 1775.4202 3317.8114 3527.3838 726.7125 -36.7518 -1101.9117 0.0000 25220.4240 4902.4289 38331.5174 299.4676 33429.0885 38371.2358 300.6297 PRESSURE: 249400 0 0 0 0 0 0 0 0 0 GPRESSURE: 249400 0 0 0 0 0 0 0 0 0 PRESSAVG: 249400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249400 0 0 0 0 0 0 0 0 0 ENERGY: 249400 1756.6544 3329.8744 3539.5884 726.6262 -36.8200 -1027.2235 0.0000 25196.5575 4798.5692 38283.8266 293.1233 33485.2574 38320.1339 299.7935 PRESSURE: 249500 0 0 0 0 0 0 0 0 0 GPRESSURE: 249500 0 0 0 0 0 0 0 0 0 PRESSAVG: 249500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249500 0 0 0 0 0 0 0 0 0 ENERGY: 249500 1743.6491 3289.9951 3523.3578 723.1518 -36.1079 -1079.2300 0.0000 25232.9919 4886.1430 38283.9508 298.4728 33397.8078 38326.3711 299.2456 PRESSURE: 249600 0 0 0 0 0 0 0 0 0 GPRESSURE: 249600 0 0 0 0 0 0 0 0 0 PRESSAVG: 249600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249600 0 0 0 0 0 0 0 0 0 ENERGY: 249600 1747.5213 3255.1071 3537.3451 722.8442 -36.3018 -1082.8435 0.0000 25212.5697 4918.4414 38274.6837 300.4458 33356.2422 38316.6269 299.3781 PRESSURE: 249700 0 0 0 0 0 0 0 0 0 GPRESSURE: 249700 0 0 0 0 0 0 0 0 0 PRESSAVG: 249700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249700 0 0 0 0 0 0 0 0 0 ENERGY: 249700 1780.9335 3260.2541 3504.7872 707.3866 -36.3488 -1098.6049 0.0000 25207.5234 4853.8236 38179.7546 296.4986 33325.9310 38222.0648 296.8122 PRESSURE: 249800 0 0 0 0 0 0 0 0 0 GPRESSURE: 249800 0 0 0 0 0 0 0 0 0 PRESSAVG: 249800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249800 0 0 0 0 0 0 0 0 0 ENERGY: 249800 1776.2572 3267.4724 3481.0018 721.3723 -36.7862 -1083.7732 0.0000 25199.7953 4837.5094 38162.8490 295.5020 33325.3396 38203.8228 296.1891 PRESSURE: 249900 0 0 0 0 0 0 0 0 0 GPRESSURE: 249900 0 0 0 0 0 0 0 0 0 PRESSAVG: 249900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 249900 0 0 0 0 0 0 0 0 0 ENERGY: 249900 1755.1642 3276.7855 3470.7520 714.3544 -37.3586 -1052.6337 0.0000 25219.5840 4894.8289 38241.4767 299.0034 33346.6478 38284.7763 297.3057 PRESSURE: 250000 0 0 0 0 0 0 0 0 0 GPRESSURE: 250000 0 0 0 0 0 0 0 0 0 PRESSAVG: 250000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250000 0 0 0 0 0 0 0 0 0 TIMING: 250000 CPU: 3225.78, 0.0128323/step Wall: 3249.23, 0.0129246/step, 0.904722 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250000 1837.6625 3308.1966 3531.5062 701.8638 -36.2749 -1141.5858 0.0000 25226.6848 4849.0586 38277.1117 296.2075 33428.0532 38319.6100 298.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250100 0 0 0 0 0 0 0 0 0 GPRESSURE: 250100 0 0 0 0 0 0 0 0 0 PRESSAVG: 250100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250100 0 0 0 0 0 0 0 0 0 ENERGY: 250100 1765.9193 3303.1147 3478.6076 713.9602 -37.0034 -1051.0714 0.0000 25180.6413 4949.8073 38303.9757 302.3618 33354.1684 38344.2717 299.7845 PRESSURE: 250200 0 0 0 0 0 0 0 0 0 GPRESSURE: 250200 0 0 0 0 0 0 0 0 0 PRESSAVG: 250200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250200 0 0 0 0 0 0 0 0 0 ENERGY: 250200 1751.4295 3334.1070 3505.5506 739.8431 -36.4571 -1100.0303 0.0000 25223.5433 4951.6466 38369.6327 302.4741 33417.9861 38410.1598 301.2558 PRESSURE: 250300 0 0 0 0 0 0 0 0 0 GPRESSURE: 250300 0 0 0 0 0 0 0 0 0 PRESSAVG: 250300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250300 0 0 0 0 0 0 0 0 0 ENERGY: 250300 1726.9844 3324.6572 3509.9244 735.1655 -36.1435 -1067.0445 0.0000 25197.5636 4921.7208 38312.8279 300.6461 33391.1070 38357.7449 300.9743 PRESSURE: 250400 0 0 0 0 0 0 0 0 0 GPRESSURE: 250400 0 0 0 0 0 0 0 0 0 PRESSAVG: 250400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250400 0 0 0 0 0 0 0 0 0 ENERGY: 250400 1789.0846 3322.5242 3511.4627 716.2573 -36.8347 -1056.3456 0.0000 25190.2098 4824.3238 38260.6821 294.6965 33436.3584 38302.2628 299.1709 PRESSURE: 250500 0 0 0 0 0 0 0 0 0 GPRESSURE: 250500 0 0 0 0 0 0 0 0 0 PRESSAVG: 250500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250500 0 0 0 0 0 0 0 0 0 ENERGY: 250500 1746.0180 3319.1719 3520.1967 710.0854 -35.8006 -1122.6616 0.0000 25209.6769 4861.9817 38208.6683 296.9969 33346.6867 38247.4112 298.0969 PRESSURE: 250600 0 0 0 0 0 0 0 0 0 GPRESSURE: 250600 0 0 0 0 0 0 0 0 0 PRESSAVG: 250600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250600 0 0 0 0 0 0 0 0 0 ENERGY: 250600 1748.5610 3312.0089 3504.7943 720.4673 -34.7685 -1115.8435 0.0000 25233.1675 4857.6058 38225.9928 296.7296 33368.3870 38260.9168 295.7427 PRESSURE: 250700 0 0 0 0 0 0 0 0 0 GPRESSURE: 250700 0 0 0 0 0 0 0 0 0 PRESSAVG: 250700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250700 0 0 0 0 0 0 0 0 0 ENERGY: 250700 1788.5093 3324.6875 3477.7823 724.1159 -35.1791 -1041.9370 0.0000 25230.2544 4779.8502 38248.0834 291.9799 33468.2333 38281.9031 295.8969 PRESSURE: 250800 0 0 0 0 0 0 0 0 0 GPRESSURE: 250800 0 0 0 0 0 0 0 0 0 PRESSAVG: 250800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250800 0 0 0 0 0 0 0 0 0 ENERGY: 250800 1690.6277 3337.3431 3493.0180 736.9508 -36.4848 -1078.2875 0.0000 25210.8912 4876.0885 38230.1471 297.8586 33354.0586 38273.9249 297.3811 PRESSURE: 250900 0 0 0 0 0 0 0 0 0 GPRESSURE: 250900 0 0 0 0 0 0 0 0 0 PRESSAVG: 250900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 250900 0 0 0 0 0 0 0 0 0 ENERGY: 250900 1710.3995 3361.1971 3535.0259 706.9207 -36.0007 -1050.0295 0.0000 25201.2587 4931.8961 38360.6677 301.2677 33428.7716 38400.7454 299.8916 PRESSURE: 251000 0 0 0 0 0 0 0 0 0 GPRESSURE: 251000 0 0 0 0 0 0 0 0 0 PRESSAVG: 251000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251000 0 0 0 0 0 0 0 0 0 TIMING: 251000 CPU: 3238.62, 0.0128358/step Wall: 3262.16, 0.0129293/step, 0.901457 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 251000 1787.7839 3358.9113 3504.1149 728.0732 -36.3617 -1094.0656 0.0000 25205.8467 4924.1637 38378.4666 300.7953 33454.3029 38421.1981 301.2529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 251000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 251000 WRITING COORDINATES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 251100 0 0 0 0 0 0 0 0 0 GPRESSURE: 251100 0 0 0 0 0 0 0 0 0 PRESSAVG: 251100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251100 0 0 0 0 0 0 0 0 0 ENERGY: 251100 1785.2812 3353.3668 3484.3522 689.3072 -36.0181 -1126.1509 0.0000 25225.3256 4932.4602 38307.9242 301.3021 33375.4640 38347.2347 301.0430 PRESSURE: 251200 0 0 0 0 0 0 0 0 0 GPRESSURE: 251200 0 0 0 0 0 0 0 0 0 PRESSAVG: 251200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251200 0 0 0 0 0 0 0 0 0 ENERGY: 251200 1786.3493 3320.0058 3474.6612 696.5143 -35.4371 -1028.5395 0.0000 25188.2091 4882.9180 38284.6812 298.2758 33401.7632 38325.7398 299.8417 PRESSURE: 251300 0 0 0 0 0 0 0 0 0 GPRESSURE: 251300 0 0 0 0 0 0 0 0 0 PRESSAVG: 251300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251300 0 0 0 0 0 0 0 0 0 ENERGY: 251300 1745.5746 3259.0383 3494.3506 723.9649 -36.2855 -1000.1723 0.0000 25174.7868 4864.1709 38225.4285 297.1306 33361.2576 38266.8700 298.3598 PRESSURE: 251400 0 0 0 0 0 0 0 0 0 GPRESSURE: 251400 0 0 0 0 0 0 0 0 0 PRESSAVG: 251400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251400 0 0 0 0 0 0 0 0 0 ENERGY: 251400 1707.1025 3290.9738 3475.8046 727.7774 -35.2308 -1107.9826 0.0000 25207.1446 4852.3046 38117.8940 296.4058 33265.5894 38160.7601 296.6397 PRESSURE: 251500 0 0 0 0 0 0 0 0 0 GPRESSURE: 251500 0 0 0 0 0 0 0 0 0 PRESSAVG: 251500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251500 0 0 0 0 0 0 0 0 0 ENERGY: 251500 1757.3054 3262.7044 3484.7110 714.8616 -35.6907 -1077.3805 0.0000 25221.3099 4875.2597 38203.0809 297.8080 33327.8212 38242.5360 295.4288 PRESSURE: 251600 0 0 0 0 0 0 0 0 0 GPRESSURE: 251600 0 0 0 0 0 0 0 0 0 PRESSAVG: 251600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251600 0 0 0 0 0 0 0 0 0 ENERGY: 251600 1741.7727 3323.5108 3469.3932 690.4049 -34.6896 -1067.4546 0.0000 25212.9620 4879.1390 38215.0383 298.0450 33335.8993 38253.5161 296.5021 PRESSURE: 251700 0 0 0 0 0 0 0 0 0 GPRESSURE: 251700 0 0 0 0 0 0 0 0 0 PRESSAVG: 251700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251700 0 0 0 0 0 0 0 0 0 ENERGY: 251700 1705.9774 3344.7304 3524.5401 717.6111 -34.8379 -1083.7623 0.0000 25178.3576 4809.7619 38162.3783 293.8070 33352.6164 38202.1106 298.0960 PRESSURE: 251800 0 0 0 0 0 0 0 0 0 GPRESSURE: 251800 0 0 0 0 0 0 0 0 0 PRESSAVG: 251800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251800 0 0 0 0 0 0 0 0 0 ENERGY: 251800 1727.5108 3339.4567 3495.3602 701.4813 -35.9884 -1089.5549 0.0000 25189.5348 4820.9105 38148.7109 294.4880 33327.8004 38187.9029 296.5774 PRESSURE: 251900 0 0 0 0 0 0 0 0 0 GPRESSURE: 251900 0 0 0 0 0 0 0 0 0 PRESSAVG: 251900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 251900 0 0 0 0 0 0 0 0 0 ENERGY: 251900 1720.3017 3327.0970 3497.8667 716.0493 -36.2399 -1077.5863 0.0000 25200.4344 4855.9862 38203.9090 296.6307 33347.9228 38243.9982 296.5053 PRESSURE: 252000 0 0 0 0 0 0 0 0 0 GPRESSURE: 252000 0 0 0 0 0 0 0 0 0 PRESSAVG: 252000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252000 0 0 0 0 0 0 0 0 0 TIMING: 252000 CPU: 3251.45, 0.0128272/step Wall: 3275.09, 0.0129214/step, 0.897317 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 252000 1745.6936 3284.2467 3519.5658 739.5750 -36.5212 -1064.6885 0.0000 25199.1234 4858.6449 38245.6398 296.7931 33386.9949 38288.9043 297.5824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 252000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 252000 WRITING COORDINATES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 252100 0 0 0 0 0 0 0 0 0 GPRESSURE: 252100 0 0 0 0 0 0 0 0 0 PRESSAVG: 252100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252100 0 0 0 0 0 0 0 0 0 ENERGY: 252100 1706.0041 3381.4425 3493.3988 705.5272 -35.8101 -1066.8762 0.0000 25194.3369 4930.2326 38308.2557 301.1661 33378.0231 38348.6585 299.3518 PRESSURE: 252200 0 0 0 0 0 0 0 0 0 GPRESSURE: 252200 0 0 0 0 0 0 0 0 0 PRESSAVG: 252200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252200 0 0 0 0 0 0 0 0 0 ENERGY: 252200 1726.5592 3334.4243 3496.9484 714.8463 -36.9467 -1067.8406 0.0000 25208.0497 4884.8993 38260.9399 298.3968 33376.0407 38296.9363 298.7197 LDB: ============= START OF LOAD BALANCING ============== 3279.04 LDB: ============== END OF LOAD BALANCING =============== 3279.04 LDB: =============== DONE WITH MIGRATION ================ 3279.04 PRESSURE: 252300 0 0 0 0 0 0 0 0 0 GPRESSURE: 252300 0 0 0 0 0 0 0 0 0 PRESSAVG: 252300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252300 0 0 0 0 0 0 0 0 0 ENERGY: 252300 1733.9156 3327.2110 3476.2332 719.9050 -36.9590 -1092.2844 0.0000 25217.9020 4891.7068 38237.6302 298.8127 33345.9235 38275.7358 298.3624 LDB: ============= START OF LOAD BALANCING ============== 3280.35 LDB: ============== END OF LOAD BALANCING =============== 3280.35 LDB: =============== DONE WITH MIGRATION ================ 3280.35 PRESSURE: 252400 0 0 0 0 0 0 0 0 0 GPRESSURE: 252400 0 0 0 0 0 0 0 0 0 PRESSAVG: 252400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252400 0 0 0 0 0 0 0 0 0 ENERGY: 252400 1725.4247 3327.6024 3476.5335 724.3950 -36.5825 -1085.8901 0.0000 25206.4433 4944.7913 38282.7175 302.0554 33337.9262 38330.5051 298.4033 PRESSURE: 252500 0 0 0 0 0 0 0 0 0 GPRESSURE: 252500 0 0 0 0 0 0 0 0 0 PRESSAVG: 252500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252500 0 0 0 0 0 0 0 0 0 ENERGY: 252500 1769.7308 3338.9740 3515.0446 686.1966 -35.6417 -1068.5353 0.0000 25188.8861 4869.5512 38264.2063 297.4593 33394.6550 38301.5037 299.9171 PRESSURE: 252600 0 0 0 0 0 0 0 0 0 GPRESSURE: 252600 0 0 0 0 0 0 0 0 0 PRESSAVG: 252600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252600 0 0 0 0 0 0 0 0 0 ENERGY: 252600 1751.4446 3309.5253 3531.9313 743.5384 -35.7594 -1076.4655 0.0000 25195.7393 4935.3451 38355.2991 301.4783 33419.9540 38393.8916 298.9122 PRESSURE: 252700 0 0 0 0 0 0 0 0 0 GPRESSURE: 252700 0 0 0 0 0 0 0 0 0 PRESSAVG: 252700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252700 0 0 0 0 0 0 0 0 0 ENERGY: 252700 1746.8599 3388.5670 3499.5760 712.9744 -34.6306 -1068.6717 0.0000 25183.4684 4893.5903 38321.7337 298.9277 33428.1433 38360.0816 300.3745 PRESSURE: 252800 0 0 0 0 0 0 0 0 0 GPRESSURE: 252800 0 0 0 0 0 0 0 0 0 PRESSAVG: 252800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252800 0 0 0 0 0 0 0 0 0 ENERGY: 252800 1809.8827 3305.8106 3485.4964 733.3691 -35.2771 -1091.4951 0.0000 25190.0341 4932.4235 38330.2443 301.2999 33397.8209 38373.0588 300.9455 PRESSURE: 252900 0 0 0 0 0 0 0 0 0 GPRESSURE: 252900 0 0 0 0 0 0 0 0 0 PRESSAVG: 252900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 252900 0 0 0 0 0 0 0 0 0 ENERGY: 252900 1703.4338 3350.1447 3490.2698 746.6812 -34.6159 -1072.7001 0.0000 25225.5780 4936.5601 38345.3516 301.5526 33408.7915 38383.0469 300.9340 PRESSURE: 253000 0 0 0 0 0 0 0 0 0 GPRESSURE: 253000 0 0 0 0 0 0 0 0 0 PRESSAVG: 253000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253000 0 0 0 0 0 0 0 0 0 TIMING: 253000 CPU: 3264.32, 0.0128714/step Wall: 3288.05, 0.0129639/step, 0.896667 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 253000 1785.3972 3296.2705 3488.7211 712.3717 -36.0973 -1045.0281 0.0000 25198.1514 4920.4382 38320.2247 300.5678 33399.7865 38356.3842 299.5995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 253000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 253000 WRITING COORDINATES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 253100 0 0 0 0 0 0 0 0 0 GPRESSURE: 253100 0 0 0 0 0 0 0 0 0 PRESSAVG: 253100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253100 0 0 0 0 0 0 0 0 0 ENERGY: 253100 1699.4971 3307.4277 3516.7535 730.3247 -36.0871 -1015.4473 0.0000 25193.0692 4907.5320 38303.0696 299.7794 33395.5376 38344.0935 299.4847 PRESSURE: 253200 0 0 0 0 0 0 0 0 0 GPRESSURE: 253200 0 0 0 0 0 0 0 0 0 PRESSAVG: 253200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253200 0 0 0 0 0 0 0 0 0 ENERGY: 253200 1733.9118 3296.7975 3460.8242 734.7781 -37.8744 -1080.1245 0.0000 25233.9849 4903.3430 38245.6405 299.5235 33342.2975 38287.3442 299.3476 PRESSURE: 253300 0 0 0 0 0 0 0 0 0 GPRESSURE: 253300 0 0 0 0 0 0 0 0 0 PRESSAVG: 253300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253300 0 0 0 0 0 0 0 0 0 ENERGY: 253300 1766.6966 3341.0748 3472.5452 709.0251 -36.4314 -1069.1753 0.0000 25198.2502 4896.0995 38278.0846 299.0810 33381.9851 38316.6628 297.6956 PRESSURE: 253400 0 0 0 0 0 0 0 0 0 GPRESSURE: 253400 0 0 0 0 0 0 0 0 0 PRESSAVG: 253400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253400 0 0 0 0 0 0 0 0 0 ENERGY: 253400 1758.7446 3357.6890 3487.4755 714.6434 -35.5507 -1079.5998 0.0000 25201.7139 4865.1094 38270.2253 297.1880 33405.1159 38308.1017 300.3880 PRESSURE: 253500 0 0 0 0 0 0 0 0 0 GPRESSURE: 253500 0 0 0 0 0 0 0 0 0 PRESSAVG: 253500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253500 0 0 0 0 0 0 0 0 0 ENERGY: 253500 1723.7811 3308.0114 3504.8541 730.3320 -35.6253 -1014.3933 0.0000 25174.0351 4865.7093 38256.7044 297.2246 33390.9951 38294.9144 299.9615 PRESSURE: 253600 0 0 0 0 0 0 0 0 0 GPRESSURE: 253600 0 0 0 0 0 0 0 0 0 PRESSAVG: 253600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253600 0 0 0 0 0 0 0 0 0 ENERGY: 253600 1714.8416 3351.3078 3518.2070 738.1326 -36.6647 -1033.3589 0.0000 25174.3595 4900.3378 38327.1626 299.3399 33426.8249 38364.7136 299.6922 PRESSURE: 253700 0 0 0 0 0 0 0 0 0 GPRESSURE: 253700 0 0 0 0 0 0 0 0 0 PRESSAVG: 253700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253700 0 0 0 0 0 0 0 0 0 ENERGY: 253700 1703.9837 3382.3457 3481.3519 695.0558 -37.2247 -1053.2351 0.0000 25173.2462 4960.4939 38306.0175 303.0146 33345.5236 38348.4658 301.2238 PRESSURE: 253800 0 0 0 0 0 0 0 0 0 GPRESSURE: 253800 0 0 0 0 0 0 0 0 0 PRESSAVG: 253800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253800 0 0 0 0 0 0 0 0 0 ENERGY: 253800 1762.8383 3251.0449 3548.3381 715.6930 -37.9806 -1008.4908 0.0000 25177.3676 4890.8065 38299.6171 298.7577 33408.8105 38341.5296 299.7754 PRESSURE: 253900 0 0 0 0 0 0 0 0 0 GPRESSURE: 253900 0 0 0 0 0 0 0 0 0 PRESSAVG: 253900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 253900 0 0 0 0 0 0 0 0 0 ENERGY: 253900 1731.7284 3295.2886 3515.8388 706.9386 -38.0635 -1099.3084 0.0000 25204.3039 4897.5296 38214.2559 299.1684 33316.7264 38256.6156 299.3876 PRESSURE: 254000 0 0 0 0 0 0 0 0 0 GPRESSURE: 254000 0 0 0 0 0 0 0 0 0 PRESSAVG: 254000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254000 0 0 0 0 0 0 0 0 0 TIMING: 254000 CPU: 3277.17, 0.0128492/step Wall: 3300.99, 0.0129441/step, 0.891706 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 254000 1786.0239 3345.0248 3523.8795 686.6241 -37.4439 -1110.0384 0.0000 25197.6070 4823.2366 38214.9136 294.6301 33391.6770 38253.7661 298.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 254000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 254000 WRITING COORDINATES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 254100 0 0 0 0 0 0 0 0 0 GPRESSURE: 254100 0 0 0 0 0 0 0 0 0 PRESSAVG: 254100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254100 0 0 0 0 0 0 0 0 0 ENERGY: 254100 1783.0748 3326.1294 3525.2660 727.1087 -37.6468 -1077.1429 0.0000 25178.6964 4881.1758 38306.6614 298.1694 33425.4856 38343.5581 298.6623 PRESSURE: 254200 0 0 0 0 0 0 0 0 0 GPRESSURE: 254200 0 0 0 0 0 0 0 0 0 PRESSAVG: 254200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254200 0 0 0 0 0 0 0 0 0 ENERGY: 254200 1780.5974 3302.9004 3527.4049 750.8081 -37.7145 -1049.7619 0.0000 25176.7730 4867.6937 38318.7011 297.3458 33451.0075 38358.9978 299.9428 PRESSURE: 254300 0 0 0 0 0 0 0 0 0 GPRESSURE: 254300 0 0 0 0 0 0 0 0 0 PRESSAVG: 254300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254300 0 0 0 0 0 0 0 0 0 ENERGY: 254300 1744.9261 3398.1273 3514.3901 717.7913 -37.1779 -1070.7187 0.0000 25173.2853 4870.6728 38311.2964 297.5278 33440.6236 38353.3961 301.8532 PRESSURE: 254400 0 0 0 0 0 0 0 0 0 GPRESSURE: 254400 0 0 0 0 0 0 0 0 0 PRESSAVG: 254400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254400 0 0 0 0 0 0 0 0 0 ENERGY: 254400 1744.8301 3379.3168 3526.6660 714.5219 -37.5955 -1053.4233 0.0000 25189.7374 4946.1465 38410.1999 302.1382 33464.0534 38453.6473 300.5471 PRESSURE: 254500 0 0 0 0 0 0 0 0 0 GPRESSURE: 254500 0 0 0 0 0 0 0 0 0 PRESSAVG: 254500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254500 0 0 0 0 0 0 0 0 0 ENERGY: 254500 1775.5032 3367.3121 3496.6917 752.2599 -36.4570 -1096.2952 0.0000 25193.7949 4897.5786 38350.3882 299.1714 33452.8096 38387.4946 303.0712 PRESSURE: 254600 0 0 0 0 0 0 0 0 0 GPRESSURE: 254600 0 0 0 0 0 0 0 0 0 PRESSAVG: 254600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254600 0 0 0 0 0 0 0 0 0 ENERGY: 254600 1749.3195 3347.7574 3532.0257 716.5455 -37.2564 -1096.9866 0.0000 25204.7249 4904.1551 38320.2849 299.5731 33416.1298 38359.8317 302.0768 PRESSURE: 254700 0 0 0 0 0 0 0 0 0 GPRESSURE: 254700 0 0 0 0 0 0 0 0 0 PRESSAVG: 254700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254700 0 0 0 0 0 0 0 0 0 ENERGY: 254700 1760.2173 3345.3694 3504.6505 709.0032 -37.5593 -1074.0728 0.0000 25206.4085 4905.2663 38319.2831 299.6410 33414.0167 38358.9836 301.1319 PRESSURE: 254800 0 0 0 0 0 0 0 0 0 GPRESSURE: 254800 0 0 0 0 0 0 0 0 0 PRESSAVG: 254800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254800 0 0 0 0 0 0 0 0 0 ENERGY: 254800 1720.6035 3299.6251 3489.1851 724.7461 -37.9210 -1031.5335 0.0000 25213.5077 4851.7831 38229.9961 296.3739 33378.2130 38269.8038 297.9270 PRESSURE: 254900 0 0 0 0 0 0 0 0 0 GPRESSURE: 254900 0 0 0 0 0 0 0 0 0 PRESSAVG: 254900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 254900 0 0 0 0 0 0 0 0 0 ENERGY: 254900 1734.0935 3349.3305 3472.6284 711.6651 -38.0531 -1089.5256 0.0000 25204.1453 4914.2302 38258.5143 300.1885 33344.2841 38296.7226 299.5118 PRESSURE: 255000 0 0 0 0 0 0 0 0 0 GPRESSURE: 255000 0 0 0 0 0 0 0 0 0 PRESSAVG: 255000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255000 0 0 0 0 0 0 0 0 0 TIMING: 255000 CPU: 3290.01, 0.0128482/step Wall: 3313.94, 0.0129429/step, 0.888029 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 255000 1789.3126 3324.2049 3494.4017 724.2136 -37.6201 -1095.1543 0.0000 25200.8892 4862.3711 38262.6188 297.0207 33400.2477 38300.4067 298.9743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 255100 0 0 0 0 0 0 0 0 0 GPRESSURE: 255100 0 0 0 0 0 0 0 0 0 PRESSAVG: 255100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255100 0 0 0 0 0 0 0 0 0 ENERGY: 255100 1794.3741 3309.9609 3499.7588 731.2619 -38.1221 -1096.7415 0.0000 25197.7662 4826.1210 38224.3793 294.8063 33398.2583 38265.3819 298.1894 PRESSURE: 255200 0 0 0 0 0 0 0 0 0 GPRESSURE: 255200 0 0 0 0 0 0 0 0 0 PRESSAVG: 255200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255200 0 0 0 0 0 0 0 0 0 ENERGY: 255200 1737.7807 3316.8660 3533.9562 713.1618 -38.3949 -1129.5288 0.0000 25208.0356 4871.7499 38213.6265 297.5936 33341.8766 38254.0922 298.2767 PRESSURE: 255300 0 0 0 0 0 0 0 0 0 GPRESSURE: 255300 0 0 0 0 0 0 0 0 0 PRESSAVG: 255300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255300 0 0 0 0 0 0 0 0 0 ENERGY: 255300 1734.8641 3338.1841 3507.1062 707.5525 -37.9340 -1072.0142 0.0000 25193.3970 4916.2143 38287.3700 300.3097 33371.1557 38321.9249 298.2685 PRESSURE: 255400 0 0 0 0 0 0 0 0 0 GPRESSURE: 255400 0 0 0 0 0 0 0 0 0 PRESSAVG: 255400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255400 0 0 0 0 0 0 0 0 0 ENERGY: 255400 1704.5055 3321.9534 3492.9364 720.7324 -38.6422 -1066.7626 0.0000 25219.4076 4902.7035 38256.8341 299.4844 33354.1306 38293.4544 299.1273 PRESSURE: 255500 0 0 0 0 0 0 0 0 0 GPRESSURE: 255500 0 0 0 0 0 0 0 0 0 PRESSAVG: 255500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255500 0 0 0 0 0 0 0 0 0 ENERGY: 255500 1753.1320 3268.1755 3520.6603 732.9230 -38.0689 -1092.8941 0.0000 25213.8333 4872.7379 38230.4991 297.6540 33357.7611 38271.8219 298.0775 PRESSURE: 255600 0 0 0 0 0 0 0 0 0 GPRESSURE: 255600 0 0 0 0 0 0 0 0 0 PRESSAVG: 255600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255600 0 0 0 0 0 0 0 0 0 ENERGY: 255600 1772.8735 3363.9118 3471.3258 711.5780 -37.8577 -1136.3073 0.0000 25218.1425 4855.8318 38219.4984 296.6212 33363.6666 38254.8131 297.9309 PRESSURE: 255700 0 0 0 0 0 0 0 0 0 GPRESSURE: 255700 0 0 0 0 0 0 0 0 0 PRESSAVG: 255700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255700 0 0 0 0 0 0 0 0 0 ENERGY: 255700 1772.9280 3337.3583 3522.5194 702.6869 -38.1346 -1115.6557 0.0000 25229.6499 4782.7933 38194.1455 292.1596 33411.3521 38233.2537 297.9667 PRESSURE: 255800 0 0 0 0 0 0 0 0 0 GPRESSURE: 255800 0 0 0 0 0 0 0 0 0 PRESSAVG: 255800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255800 0 0 0 0 0 0 0 0 0 ENERGY: 255800 1740.3258 3251.1322 3512.3427 724.8839 -36.9905 -1109.1026 0.0000 25198.3680 4875.3169 38156.2765 297.8115 33280.9595 38199.9009 297.5760 PRESSURE: 255900 0 0 0 0 0 0 0 0 0 GPRESSURE: 255900 0 0 0 0 0 0 0 0 0 PRESSAVG: 255900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 255900 0 0 0 0 0 0 0 0 0 ENERGY: 255900 1712.4495 3304.6576 3504.5168 745.3175 -38.8590 -1045.3341 0.0000 25170.2926 4803.2511 38156.2920 293.4093 33353.0409 38195.4127 295.9699 PRESSURE: 256000 0 0 0 0 0 0 0 0 0 GPRESSURE: 256000 0 0 0 0 0 0 0 0 0 PRESSAVG: 256000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256000 0 0 0 0 0 0 0 0 0 TIMING: 256000 CPU: 3302.86, 0.0128458/step Wall: 3326.87, 0.0129376/step, 0.88407 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 256000 1780.8558 3273.2671 3499.6908 731.1358 -39.1361 -1117.5860 0.0000 25204.1228 4805.6143 38137.9646 293.5537 33332.3503 38176.1132 296.3309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 256000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 256000 WRITING COORDINATES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256100 0 0 0 0 0 0 0 0 0 GPRESSURE: 256100 0 0 0 0 0 0 0 0 0 PRESSAVG: 256100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256100 0 0 0 0 0 0 0 0 0 ENERGY: 256100 1687.5449 3274.6239 3511.9658 734.8748 -39.0606 -1034.5215 0.0000 25188.9126 4809.1034 38133.4434 293.7668 33324.3400 38172.2090 294.4626 PRESSURE: 256200 0 0 0 0 0 0 0 0 0 GPRESSURE: 256200 0 0 0 0 0 0 0 0 0 PRESSAVG: 256200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256200 0 0 0 0 0 0 0 0 0 ENERGY: 256200 1706.8441 3291.1938 3500.8313 701.3196 -39.6328 -1098.5566 0.0000 25201.5617 4875.7852 38139.3463 297.8401 33263.5611 38175.8430 295.2808 LDB: ============= START OF LOAD BALANCING ============== 3330.83 LDB: ============== END OF LOAD BALANCING =============== 3330.83 LDB: =============== DONE WITH MIGRATION ================ 3330.83 PRESSURE: 256300 0 0 0 0 0 0 0 0 0 GPRESSURE: 256300 0 0 0 0 0 0 0 0 0 PRESSAVG: 256300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256300 0 0 0 0 0 0 0 0 0 ENERGY: 256300 1739.1474 3282.5085 3520.9158 740.5183 -39.1961 -1066.7117 0.0000 25176.1944 4776.8729 38130.2496 291.7980 33353.3767 38170.0519 296.3867 LDB: ============= START OF LOAD BALANCING ============== 3332.15 LDB: ============== END OF LOAD BALANCING =============== 3332.15 LDB: =============== DONE WITH MIGRATION ================ 3332.15 PRESSURE: 256400 0 0 0 0 0 0 0 0 0 GPRESSURE: 256400 0 0 0 0 0 0 0 0 0 PRESSAVG: 256400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256400 0 0 0 0 0 0 0 0 0 ENERGY: 256400 1769.6247 3379.9609 3472.3111 712.7832 -39.3409 -1058.5196 0.0000 25170.7099 4788.8785 38196.4078 292.5314 33407.5293 38236.0938 295.2847 PRESSURE: 256500 0 0 0 0 0 0 0 0 0 GPRESSURE: 256500 0 0 0 0 0 0 0 0 0 PRESSAVG: 256500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256500 0 0 0 0 0 0 0 0 0 ENERGY: 256500 1787.1984 3232.5044 3507.7132 723.1203 -38.3122 -1055.9987 0.0000 25195.2571 4899.8305 38251.3130 299.3089 33351.4825 38291.3942 297.1736 PRESSURE: 256600 0 0 0 0 0 0 0 0 0 GPRESSURE: 256600 0 0 0 0 0 0 0 0 0 PRESSAVG: 256600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256600 0 0 0 0 0 0 0 0 0 ENERGY: 256600 1756.7834 3321.8515 3534.9439 720.4013 -38.6726 -1123.9226 0.0000 25212.9379 4907.1510 38291.4738 299.7561 33384.3228 38329.5113 299.4546 PRESSURE: 256700 0 0 0 0 0 0 0 0 0 GPRESSURE: 256700 0 0 0 0 0 0 0 0 0 PRESSAVG: 256700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256700 0 0 0 0 0 0 0 0 0 ENERGY: 256700 1765.3319 3272.8059 3520.9470 737.8431 -38.6245 -1069.4007 0.0000 25217.1446 4942.6900 38348.7373 301.9270 33406.0473 38385.3190 299.2627 PRESSURE: 256800 0 0 0 0 0 0 0 0 0 GPRESSURE: 256800 0 0 0 0 0 0 0 0 0 PRESSAVG: 256800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256800 0 0 0 0 0 0 0 0 0 ENERGY: 256800 1785.6671 3348.6614 3498.4209 716.8761 -38.2986 -1121.4457 0.0000 25220.0304 4968.9779 38378.8895 303.5328 33409.9116 38418.3848 301.9726 PRESSURE: 256900 0 0 0 0 0 0 0 0 0 GPRESSURE: 256900 0 0 0 0 0 0 0 0 0 PRESSAVG: 256900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 256900 0 0 0 0 0 0 0 0 0 ENERGY: 256900 1756.6397 3318.2723 3523.4034 738.8451 -37.6794 -1087.7499 0.0000 25208.1573 4918.6804 38338.5688 300.4604 33419.8884 38378.4486 300.8045 PRESSURE: 257000 0 0 0 0 0 0 0 0 0 GPRESSURE: 257000 0 0 0 0 0 0 0 0 0 PRESSAVG: 257000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257000 0 0 0 0 0 0 0 0 0 TIMING: 257000 CPU: 3315.73, 0.0128655/step Wall: 3339.84, 0.0129615/step, 0.882105 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 257000 1738.8401 3382.8109 3538.4889 699.6006 -37.4219 -1109.3088 0.0000 25188.8956 4936.0077 38337.9131 301.5188 33401.9054 38376.5830 302.1124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 257000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 257000 WRITING COORDINATES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 257100 0 0 0 0 0 0 0 0 0 GPRESSURE: 257100 0 0 0 0 0 0 0 0 0 PRESSAVG: 257100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257100 0 0 0 0 0 0 0 0 0 ENERGY: 257100 1739.2047 3322.1578 3516.8536 732.4066 -38.0092 -1041.1807 0.0000 25164.1712 4863.1499 38258.7539 297.0683 33395.6040 38304.4456 300.5630 PRESSURE: 257200 0 0 0 0 0 0 0 0 0 GPRESSURE: 257200 0 0 0 0 0 0 0 0 0 PRESSAVG: 257200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257200 0 0 0 0 0 0 0 0 0 ENERGY: 257200 1792.2370 3303.8835 3509.7980 734.5202 -38.1878 -1021.0776 0.0000 25162.6214 4837.3878 38281.1827 295.4946 33443.7949 38317.6790 299.1341 PRESSURE: 257300 0 0 0 0 0 0 0 0 0 GPRESSURE: 257300 0 0 0 0 0 0 0 0 0 PRESSAVG: 257300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257300 0 0 0 0 0 0 0 0 0 ENERGY: 257300 1679.2299 3382.4688 3517.5562 713.9246 -37.5980 -1092.9996 0.0000 25188.3061 4903.3034 38254.1914 299.5211 33350.8880 38298.2882 298.3974 PRESSURE: 257400 0 0 0 0 0 0 0 0 0 GPRESSURE: 257400 0 0 0 0 0 0 0 0 0 PRESSAVG: 257400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257400 0 0 0 0 0 0 0 0 0 ENERGY: 257400 1690.4795 3342.4759 3530.4931 691.9391 -37.5779 -1050.2806 0.0000 25184.8552 4952.0298 38304.4142 302.4975 33352.3844 38344.3734 299.0245 PRESSURE: 257500 0 0 0 0 0 0 0 0 0 GPRESSURE: 257500 0 0 0 0 0 0 0 0 0 PRESSAVG: 257500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257500 0 0 0 0 0 0 0 0 0 ENERGY: 257500 1742.4181 3309.6710 3521.8401 739.8578 -38.2893 -1084.4026 0.0000 25194.7556 4856.1174 38241.9681 296.6387 33385.8507 38282.2921 299.0553 PRESSURE: 257600 0 0 0 0 0 0 0 0 0 GPRESSURE: 257600 0 0 0 0 0 0 0 0 0 PRESSAVG: 257600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257600 0 0 0 0 0 0 0 0 0 ENERGY: 257600 1752.0747 3316.7511 3537.6786 721.0665 -36.6586 -1070.5428 0.0000 25190.8223 4837.8647 38249.0565 295.5237 33411.1918 38286.3463 298.0419 PRESSURE: 257700 0 0 0 0 0 0 0 0 0 GPRESSURE: 257700 0 0 0 0 0 0 0 0 0 PRESSAVG: 257700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257700 0 0 0 0 0 0 0 0 0 ENERGY: 257700 1790.9862 3295.7494 3504.5872 711.7268 -38.2348 -1091.9461 0.0000 25184.2825 4938.0764 38295.2276 301.6452 33357.1512 38335.7165 299.9423 PRESSURE: 257800 0 0 0 0 0 0 0 0 0 GPRESSURE: 257800 0 0 0 0 0 0 0 0 0 PRESSAVG: 257800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257800 0 0 0 0 0 0 0 0 0 ENERGY: 257800 1785.0205 3343.0481 3498.2683 692.6610 -37.8665 -1063.1127 0.0000 25207.7807 4876.8715 38302.6710 297.9065 33425.7996 38343.3096 301.0646 PRESSURE: 257900 0 0 0 0 0 0 0 0 0 GPRESSURE: 257900 0 0 0 0 0 0 0 0 0 PRESSAVG: 257900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 257900 0 0 0 0 0 0 0 0 0 ENERGY: 257900 1746.2480 3275.7535 3524.7696 707.0808 -38.9411 -1034.2666 0.0000 25180.5388 4910.6655 38271.8484 299.9708 33361.1829 38308.8498 300.4412 PRESSURE: 258000 0 0 0 0 0 0 0 0 0 GPRESSURE: 258000 0 0 0 0 0 0 0 0 0 PRESSAVG: 258000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258000 0 0 0 0 0 0 0 0 0 TIMING: 258000 CPU: 3328.59, 0.0128602/step Wall: 3352.79, 0.0129526/step, 0.877899 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 258000 1785.1065 3290.4253 3502.0679 716.6628 -37.6638 -1077.9615 0.0000 25180.4288 4955.3511 38314.4172 302.7004 33359.0661 38351.4861 299.6790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 258000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 258000 WRITING COORDINATES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 258100 0 0 0 0 0 0 0 0 0 GPRESSURE: 258100 0 0 0 0 0 0 0 0 0 PRESSAVG: 258100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258100 0 0 0 0 0 0 0 0 0 ENERGY: 258100 1761.1128 3320.7751 3519.5871 728.2775 -36.7005 -1102.6101 0.0000 25172.6247 4892.7199 38255.7866 298.8746 33363.0667 38302.1100 300.1997 PRESSURE: 258200 0 0 0 0 0 0 0 0 0 GPRESSURE: 258200 0 0 0 0 0 0 0 0 0 PRESSAVG: 258200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258200 0 0 0 0 0 0 0 0 0 ENERGY: 258200 1846.0296 3327.9961 3479.8652 701.6149 -37.2718 -1138.5601 0.0000 25184.2050 4896.9344 38260.8133 299.1320 33363.8789 38301.3670 299.3316 PRESSURE: 258300 0 0 0 0 0 0 0 0 0 GPRESSURE: 258300 0 0 0 0 0 0 0 0 0 PRESSAVG: 258300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258300 0 0 0 0 0 0 0 0 0 ENERGY: 258300 1721.5332 3337.6686 3503.8862 732.4279 -38.3390 -1116.7825 0.0000 25187.1090 5007.9830 38335.4863 305.9155 33327.5033 38382.2894 299.9528 PRESSURE: 258400 0 0 0 0 0 0 0 0 0 GPRESSURE: 258400 0 0 0 0 0 0 0 0 0 PRESSAVG: 258400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258400 0 0 0 0 0 0 0 0 0 ENERGY: 258400 1743.3117 3358.6846 3524.4891 699.5290 -38.6711 -1081.9743 0.0000 25195.9419 4882.4773 38283.7880 298.2489 33401.3107 38324.3603 300.9653 PRESSURE: 258500 0 0 0 0 0 0 0 0 0 GPRESSURE: 258500 0 0 0 0 0 0 0 0 0 PRESSAVG: 258500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258500 0 0 0 0 0 0 0 0 0 ENERGY: 258500 1811.9055 3373.8003 3490.5022 725.2961 -40.7535 -1127.0882 0.0000 25200.7076 4838.4955 38272.8657 295.5622 33434.3701 38306.1579 299.4735 PRESSURE: 258600 0 0 0 0 0 0 0 0 0 GPRESSURE: 258600 0 0 0 0 0 0 0 0 0 PRESSAVG: 258600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258600 0 0 0 0 0 0 0 0 0 ENERGY: 258600 1731.9532 3389.8944 3491.9019 692.6222 -38.3315 -1092.0474 0.0000 25201.5459 4887.6428 38265.1815 298.5644 33377.5388 38305.7510 300.3224 PRESSURE: 258700 0 0 0 0 0 0 0 0 0 GPRESSURE: 258700 0 0 0 0 0 0 0 0 0 PRESSAVG: 258700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258700 0 0 0 0 0 0 0 0 0 ENERGY: 258700 1736.4702 3326.8411 3478.8936 726.3122 -38.4945 -1125.5828 0.0000 25191.6807 5029.2514 38325.3719 307.2147 33296.1204 38374.8522 301.8136 PRESSURE: 258800 0 0 0 0 0 0 0 0 0 GPRESSURE: 258800 0 0 0 0 0 0 0 0 0 PRESSAVG: 258800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258800 0 0 0 0 0 0 0 0 0 ENERGY: 258800 1775.4208 3326.0647 3465.9618 735.2985 -38.4852 -1047.0441 0.0000 25199.3701 4896.0805 38312.6671 299.0798 33416.5866 38352.8359 301.5636 PRESSURE: 258900 0 0 0 0 0 0 0 0 0 GPRESSURE: 258900 0 0 0 0 0 0 0 0 0 PRESSAVG: 258900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 258900 0 0 0 0 0 0 0 0 0 ENERGY: 258900 1792.3409 3372.8632 3485.4425 699.1024 -39.0757 -1075.0007 0.0000 25180.4451 4982.1081 38398.2257 304.3349 33416.1176 38440.7907 301.1570 PRESSURE: 259000 0 0 0 0 0 0 0 0 0 GPRESSURE: 259000 0 0 0 0 0 0 0 0 0 PRESSAVG: 259000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259000 0 0 0 0 0 0 0 0 0 TIMING: 259000 CPU: 3341.46, 0.0128723/step Wall: 3365.76, 0.0129673/step, 0.87529 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 259000 1792.1034 3314.2191 3500.2349 701.5204 -37.8912 -1083.9402 0.0000 25202.5705 4975.0708 38363.8876 303.9050 33388.8169 38404.9855 302.0635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 259000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 259000 WRITING COORDINATES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 259100 0 0 0 0 0 0 0 0 0 GPRESSURE: 259100 0 0 0 0 0 0 0 0 0 PRESSAVG: 259100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259100 0 0 0 0 0 0 0 0 0 ENERGY: 259100 1805.6419 3338.3735 3485.1654 726.6053 -37.9736 -1070.9188 0.0000 25196.8595 4847.9013 38291.6547 296.1368 33443.7533 38328.2870 303.4491 PRESSURE: 259200 0 0 0 0 0 0 0 0 0 GPRESSURE: 259200 0 0 0 0 0 0 0 0 0 PRESSAVG: 259200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259200 0 0 0 0 0 0 0 0 0 ENERGY: 259200 1766.2099 3286.9990 3503.5745 711.3378 -38.2493 -1112.4349 0.0000 25192.5191 4904.2685 38214.2245 299.5800 33309.9560 38262.5646 300.2764 PRESSURE: 259300 0 0 0 0 0 0 0 0 0 GPRESSURE: 259300 0 0 0 0 0 0 0 0 0 PRESSAVG: 259300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259300 0 0 0 0 0 0 0 0 0 ENERGY: 259300 1755.8740 3315.6017 3485.6623 715.4344 -38.6887 -1072.3320 0.0000 25187.4579 4901.6722 38250.6816 299.4214 33349.0094 38295.9985 299.1251 PRESSURE: 259400 0 0 0 0 0 0 0 0 0 GPRESSURE: 259400 0 0 0 0 0 0 0 0 0 PRESSAVG: 259400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259400 0 0 0 0 0 0 0 0 0 ENERGY: 259400 1761.3163 3294.3950 3503.0560 710.0236 -38.3276 -1042.7913 0.0000 25160.8879 4903.4670 38252.0269 299.5311 33348.5600 38289.9229 297.8929 PRESSURE: 259500 0 0 0 0 0 0 0 0 0 GPRESSURE: 259500 0 0 0 0 0 0 0 0 0 PRESSAVG: 259500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259500 0 0 0 0 0 0 0 0 0 ENERGY: 259500 1817.5603 3334.9140 3515.4982 713.8758 -39.3002 -1116.5329 0.0000 25217.2190 4835.3422 38278.5764 295.3696 33443.2342 38316.1112 300.6487 PRESSURE: 259600 0 0 0 0 0 0 0 0 0 GPRESSURE: 259600 0 0 0 0 0 0 0 0 0 PRESSAVG: 259600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259600 0 0 0 0 0 0 0 0 0 ENERGY: 259600 1769.7708 3394.4947 3480.9055 691.2774 -38.0802 -1108.4362 0.0000 25207.7169 4891.3426 38288.9914 298.7904 33397.6489 38328.5985 298.3533 PRESSURE: 259700 0 0 0 0 0 0 0 0 0 GPRESSURE: 259700 0 0 0 0 0 0 0 0 0 PRESSAVG: 259700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259700 0 0 0 0 0 0 0 0 0 ENERGY: 259700 1764.1845 3342.6131 3452.7960 727.5473 -39.5432 -1111.1417 0.0000 25207.1064 4938.0886 38281.6510 301.6459 33343.5623 38325.8322 300.0086 PRESSURE: 259800 0 0 0 0 0 0 0 0 0 GPRESSURE: 259800 0 0 0 0 0 0 0 0 0 PRESSAVG: 259800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259800 0 0 0 0 0 0 0 0 0 ENERGY: 259800 1750.6560 3419.6165 3480.9425 715.9640 -38.5457 -1069.7446 0.0000 25178.4425 4827.8331 38265.1643 294.9109 33437.3312 38304.2706 300.3942 PRESSURE: 259900 0 0 0 0 0 0 0 0 0 GPRESSURE: 259900 0 0 0 0 0 0 0 0 0 PRESSAVG: 259900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 259900 0 0 0 0 0 0 0 0 0 ENERGY: 259900 1762.5882 3380.9581 3493.8841 675.4693 -38.3841 -1097.3392 0.0000 25193.1876 4858.9297 38229.2937 296.8105 33370.3640 38268.1948 297.1316 PRESSURE: 260000 0 0 0 0 0 0 0 0 0 GPRESSURE: 260000 0 0 0 0 0 0 0 0 0 PRESSAVG: 260000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260000 0 0 0 0 0 0 0 0 0 TIMING: 260000 CPU: 3354.31, 0.0128561/step Wall: 3378.71, 0.0129501/step, 0.870537 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260000 1744.0653 3380.9819 3471.3349 709.1545 -37.7267 -1084.4343 0.0000 25174.7175 4830.8029 38188.8959 295.0923 33358.0930 38226.8470 298.7252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 260100 0 0 0 0 0 0 0 0 0 GPRESSURE: 260100 0 0 0 0 0 0 0 0 0 PRESSAVG: 260100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260100 0 0 0 0 0 0 0 0 0 ENERGY: 260100 1760.7125 3359.0939 3480.7859 683.5903 -38.5997 -1083.7432 0.0000 25147.7377 4933.4438 38243.0212 301.3622 33309.5774 38283.3264 298.7506 PRESSURE: 260200 0 0 0 0 0 0 0 0 0 GPRESSURE: 260200 0 0 0 0 0 0 0 0 0 PRESSAVG: 260200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260200 0 0 0 0 0 0 0 0 0 ENERGY: 260200 1747.9077 3323.6156 3467.4243 719.0659 -39.1004 -1126.0585 0.0000 25192.4663 4915.8802 38201.2010 300.2893 33285.3208 38240.6723 298.4562 LDB: ============= START OF LOAD BALANCING ============== 3382.67 LDB: ============== END OF LOAD BALANCING =============== 3382.67 LDB: =============== DONE WITH MIGRATION ================ 3382.67 PRESSURE: 260300 0 0 0 0 0 0 0 0 0 GPRESSURE: 260300 0 0 0 0 0 0 0 0 0 PRESSAVG: 260300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260300 0 0 0 0 0 0 0 0 0 ENERGY: 260300 1666.4811 3324.1255 3498.0794 721.7722 -38.0492 -1086.1770 0.0000 25178.4627 4906.9531 38171.6478 299.7440 33264.6947 38218.3415 298.2635 LDB: ============= START OF LOAD BALANCING ============== 3383.99 LDB: ============== END OF LOAD BALANCING =============== 3383.99 LDB: =============== DONE WITH MIGRATION ================ 3383.99 PRESSURE: 260400 0 0 0 0 0 0 0 0 0 GPRESSURE: 260400 0 0 0 0 0 0 0 0 0 PRESSAVG: 260400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260400 0 0 0 0 0 0 0 0 0 ENERGY: 260400 1683.3743 3328.7876 3509.6720 708.5155 -36.3357 -1092.6923 0.0000 25204.0756 4814.1930 38119.5901 294.0777 33305.3971 38154.7526 295.1641 PRESSURE: 260500 0 0 0 0 0 0 0 0 0 GPRESSURE: 260500 0 0 0 0 0 0 0 0 0 PRESSAVG: 260500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260500 0 0 0 0 0 0 0 0 0 ENERGY: 260500 1709.9985 3344.8967 3508.5016 695.7495 -37.4003 -1082.5000 0.0000 25194.0187 4820.2795 38153.5442 294.4495 33333.2648 38189.9834 295.6625 PRESSURE: 260600 0 0 0 0 0 0 0 0 0 GPRESSURE: 260600 0 0 0 0 0 0 0 0 0 PRESSAVG: 260600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260600 0 0 0 0 0 0 0 0 0 ENERGY: 260600 1779.2233 3321.0525 3512.9813 726.2500 -36.9673 -1085.2649 0.0000 25185.6036 4801.4712 38204.3498 293.3006 33402.8786 38241.6618 296.3991 PRESSURE: 260700 0 0 0 0 0 0 0 0 0 GPRESSURE: 260700 0 0 0 0 0 0 0 0 0 PRESSAVG: 260700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260700 0 0 0 0 0 0 0 0 0 ENERGY: 260700 1828.6638 3317.8235 3497.5443 700.9054 -37.6322 -1103.1417 0.0000 25203.2281 4869.1939 38276.5851 297.4375 33407.3912 38313.7638 298.2552 PRESSURE: 260800 0 0 0 0 0 0 0 0 0 GPRESSURE: 260800 0 0 0 0 0 0 0 0 0 PRESSAVG: 260800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260800 0 0 0 0 0 0 0 0 0 ENERGY: 260800 1794.1733 3287.9530 3492.4986 723.7868 -37.4670 -1053.5342 0.0000 25171.7740 4936.7479 38315.9325 301.5640 33379.1846 38354.5489 301.0848 PRESSURE: 260900 0 0 0 0 0 0 0 0 0 GPRESSURE: 260900 0 0 0 0 0 0 0 0 0 PRESSAVG: 260900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 260900 0 0 0 0 0 0 0 0 0 ENERGY: 260900 1755.3493 3400.8174 3471.8027 720.4178 -37.5429 -1094.7044 0.0000 25192.2163 4842.8231 38251.1792 295.8266 33408.3561 38289.3747 298.6902 PRESSURE: 261000 0 0 0 0 0 0 0 0 0 GPRESSURE: 261000 0 0 0 0 0 0 0 0 0 PRESSAVG: 261000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261000 0 0 0 0 0 0 0 0 0 TIMING: 261000 CPU: 3367.19, 0.0128746/step Wall: 3391.67, 0.0129665/step, 0.868036 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 261000 1689.4604 3300.9176 3519.1634 704.1427 -39.4508 -1052.1594 0.0000 25180.8561 4970.4019 38273.3319 303.6198 33302.9301 38318.8337 299.7577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 261000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 261000 WRITING COORDINATES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 261100 0 0 0 0 0 0 0 0 0 GPRESSURE: 261100 0 0 0 0 0 0 0 0 0 PRESSAVG: 261100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261100 0 0 0 0 0 0 0 0 0 ENERGY: 261100 1805.3246 3386.8467 3481.2469 737.6077 -38.9939 -1094.4134 0.0000 25191.9501 4825.3791 38294.9478 294.7610 33469.5687 38335.1422 298.5130 PRESSURE: 261200 0 0 0 0 0 0 0 0 0 GPRESSURE: 261200 0 0 0 0 0 0 0 0 0 PRESSAVG: 261200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261200 0 0 0 0 0 0 0 0 0 ENERGY: 261200 1746.4911 3327.2683 3470.0493 701.2448 -39.8509 -1056.1082 0.0000 25172.0806 4867.2226 38188.3977 297.3170 33321.1751 38226.6607 298.6679 PRESSURE: 261300 0 0 0 0 0 0 0 0 0 GPRESSURE: 261300 0 0 0 0 0 0 0 0 0 PRESSAVG: 261300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261300 0 0 0 0 0 0 0 0 0 ENERGY: 261300 1712.1710 3342.5440 3476.0830 701.2906 -39.9302 -1089.5765 0.0000 25188.2985 4884.2163 38175.0968 298.3551 33290.8805 38215.7938 296.1638 PRESSURE: 261400 0 0 0 0 0 0 0 0 0 GPRESSURE: 261400 0 0 0 0 0 0 0 0 0 PRESSAVG: 261400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261400 0 0 0 0 0 0 0 0 0 ENERGY: 261400 1724.9668 3395.2041 3482.0728 696.6587 -39.0015 -1050.8616 0.0000 25208.0549 4863.6878 38280.7821 297.1011 33417.0943 38328.8736 298.2679 PRESSURE: 261500 0 0 0 0 0 0 0 0 0 GPRESSURE: 261500 0 0 0 0 0 0 0 0 0 PRESSAVG: 261500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261500 0 0 0 0 0 0 0 0 0 ENERGY: 261500 1769.2183 3382.9980 3477.7822 727.7168 -38.8051 -1121.5155 0.0000 25199.1649 4922.4943 38319.0539 300.6934 33396.5595 38355.4791 299.3291 PRESSURE: 261600 0 0 0 0 0 0 0 0 0 GPRESSURE: 261600 0 0 0 0 0 0 0 0 0 PRESSAVG: 261600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261600 0 0 0 0 0 0 0 0 0 ENERGY: 261600 1761.1388 3364.3699 3514.9790 711.2920 -38.3702 -1023.1286 0.0000 25173.9833 4772.6671 38236.9313 291.5411 33464.2642 38273.1467 300.9130 PRESSURE: 261700 0 0 0 0 0 0 0 0 0 GPRESSURE: 261700 0 0 0 0 0 0 0 0 0 PRESSAVG: 261700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261700 0 0 0 0 0 0 0 0 0 ENERGY: 261700 1786.1411 3300.4219 3505.5839 708.1540 -38.2295 -1109.3795 0.0000 25196.7890 4903.6061 38253.0870 299.5396 33349.4809 38291.3533 298.6427 PRESSURE: 261800 0 0 0 0 0 0 0 0 0 GPRESSURE: 261800 0 0 0 0 0 0 0 0 0 PRESSAVG: 261800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261800 0 0 0 0 0 0 0 0 0 ENERGY: 261800 1775.9472 3303.3520 3537.8024 711.5658 -38.3088 -1106.3197 0.0000 25208.4595 4858.0760 38250.5744 296.7583 33392.4984 38290.5657 297.3756 PRESSURE: 261900 0 0 0 0 0 0 0 0 0 GPRESSURE: 261900 0 0 0 0 0 0 0 0 0 PRESSAVG: 261900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 261900 0 0 0 0 0 0 0 0 0 ENERGY: 261900 1764.4721 3240.9718 3449.7714 733.9547 -39.5145 -1092.0779 0.0000 25207.2738 4943.2623 38208.1137 301.9620 33264.8514 38252.8950 297.9415 PRESSURE: 262000 0 0 0 0 0 0 0 0 0 GPRESSURE: 262000 0 0 0 0 0 0 0 0 0 PRESSAVG: 262000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262000 0 0 0 0 0 0 0 0 0 TIMING: 262000 CPU: 3380.04, 0.0128498/step Wall: 3404.61, 0.0129427/step, 0.862848 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 262000 1786.4626 3343.5368 3485.4986 730.7255 -39.5236 -1111.3046 0.0000 25199.9926 4834.7085 38230.0964 295.3309 33395.3879 38276.0892 298.5579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 262000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 262000 WRITING COORDINATES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 262100 0 0 0 0 0 0 0 0 0 GPRESSURE: 262100 0 0 0 0 0 0 0 0 0 PRESSAVG: 262100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262100 0 0 0 0 0 0 0 0 0 ENERGY: 262100 1770.4924 3325.1452 3479.7298 735.0652 -39.9266 -1087.6341 0.0000 25182.7900 4889.8260 38255.4880 298.6978 33365.6619 38295.1121 299.8742 PRESSURE: 262200 0 0 0 0 0 0 0 0 0 GPRESSURE: 262200 0 0 0 0 0 0 0 0 0 PRESSAVG: 262200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262200 0 0 0 0 0 0 0 0 0 ENERGY: 262200 1755.8689 3294.9045 3497.4383 711.9792 -40.0746 -1138.3293 0.0000 25225.2270 4934.9215 38241.9355 301.4525 33307.0141 38287.6734 299.2796 PRESSURE: 262300 0 0 0 0 0 0 0 0 0 GPRESSURE: 262300 0 0 0 0 0 0 0 0 0 PRESSAVG: 262300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262300 0 0 0 0 0 0 0 0 0 ENERGY: 262300 1732.1054 3288.2463 3526.4703 742.4704 -40.1327 -1084.8712 0.0000 25182.6114 4877.1109 38224.0107 297.9211 33346.8997 38268.2647 298.5097 PRESSURE: 262400 0 0 0 0 0 0 0 0 0 GPRESSURE: 262400 0 0 0 0 0 0 0 0 0 PRESSAVG: 262400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262400 0 0 0 0 0 0 0 0 0 ENERGY: 262400 1692.6198 3380.8639 3499.1354 704.0122 -39.6344 -1074.3375 0.0000 25195.0620 4878.3835 38236.1049 297.9988 33357.7215 38277.8510 298.4094 PRESSURE: 262500 0 0 0 0 0 0 0 0 0 GPRESSURE: 262500 0 0 0 0 0 0 0 0 0 PRESSAVG: 262500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262500 0 0 0 0 0 0 0 0 0 ENERGY: 262500 1749.5718 3273.4598 3497.7901 696.2664 -39.4358 -1068.0226 0.0000 25174.2008 4947.5078 38231.3382 302.2213 33283.8305 38272.2088 297.9655 PRESSURE: 262600 0 0 0 0 0 0 0 0 0 GPRESSURE: 262600 0 0 0 0 0 0 0 0 0 PRESSAVG: 262600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262600 0 0 0 0 0 0 0 0 0 ENERGY: 262600 1805.0475 3320.9722 3495.6343 708.4142 -39.5451 -1104.1014 0.0000 25185.0415 4959.4074 38330.8705 302.9482 33371.4631 38370.2324 299.8673 PRESSURE: 262700 0 0 0 0 0 0 0 0 0 GPRESSURE: 262700 0 0 0 0 0 0 0 0 0 PRESSAVG: 262700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262700 0 0 0 0 0 0 0 0 0 ENERGY: 262700 1815.1475 3340.1485 3496.9910 735.6512 -38.2397 -1102.1790 0.0000 25181.9932 4925.7186 38355.2313 300.8903 33429.5126 38398.0111 302.5877 PRESSURE: 262800 0 0 0 0 0 0 0 0 0 GPRESSURE: 262800 0 0 0 0 0 0 0 0 0 PRESSAVG: 262800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262800 0 0 0 0 0 0 0 0 0 ENERGY: 262800 1798.4676 3378.1793 3521.2323 714.1661 -38.2437 -1091.4366 0.0000 25184.9980 4875.8962 38343.2592 297.8469 33467.3630 38380.6962 302.9294 PRESSURE: 262900 0 0 0 0 0 0 0 0 0 GPRESSURE: 262900 0 0 0 0 0 0 0 0 0 PRESSAVG: 262900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 262900 0 0 0 0 0 0 0 0 0 ENERGY: 262900 1804.8551 3297.3610 3505.2617 732.8388 -37.8935 -1121.1434 0.0000 25192.6319 4916.2197 38290.1313 300.3101 33373.9117 38328.3639 300.2255 PRESSURE: 263000 0 0 0 0 0 0 0 0 0 GPRESSURE: 263000 0 0 0 0 0 0 0 0 0 PRESSAVG: 263000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263000 0 0 0 0 0 0 0 0 0 TIMING: 263000 CPU: 3392.91, 0.012868/step Wall: 3417.58, 0.0129656/step, 0.860771 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 263000 1777.5556 3303.9356 3490.3164 721.0386 -37.7086 -1061.4072 0.0000 25177.3694 4880.9860 38252.0858 298.1578 33371.0998 38292.8712 300.1234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 263000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 263000 WRITING COORDINATES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 263100 0 0 0 0 0 0 0 0 0 GPRESSURE: 263100 0 0 0 0 0 0 0 0 0 PRESSAVG: 263100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263100 0 0 0 0 0 0 0 0 0 ENERGY: 263100 1804.7414 3269.9774 3503.7876 724.5460 -37.7935 -1131.0720 0.0000 25208.9127 4858.6109 38201.7105 296.7910 33343.0996 38241.0048 298.0637 PRESSURE: 263200 0 0 0 0 0 0 0 0 0 GPRESSURE: 263200 0 0 0 0 0 0 0 0 0 PRESSAVG: 263200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263200 0 0 0 0 0 0 0 0 0 ENERGY: 263200 1745.3501 3243.6572 3470.3505 701.7663 -37.7364 -1045.3108 0.0000 25191.4173 4912.2230 38181.7172 300.0659 33269.4943 38224.3966 296.0094 PRESSURE: 263300 0 0 0 0 0 0 0 0 0 GPRESSURE: 263300 0 0 0 0 0 0 0 0 0 PRESSAVG: 263300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263300 0 0 0 0 0 0 0 0 0 ENERGY: 263300 1751.9522 3344.0411 3468.0274 715.6236 -37.9618 -1106.2700 0.0000 25197.9055 4863.4247 38196.7426 297.0850 33333.3180 38237.9272 296.4696 PRESSURE: 263400 0 0 0 0 0 0 0 0 0 GPRESSURE: 263400 0 0 0 0 0 0 0 0 0 PRESSAVG: 263400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263400 0 0 0 0 0 0 0 0 0 ENERGY: 263400 1731.5172 3330.2827 3466.0847 714.9925 -38.3996 -1061.2849 0.0000 25163.6943 4959.4518 38266.3386 302.9509 33306.8868 38309.2733 298.6463 PRESSURE: 263500 0 0 0 0 0 0 0 0 0 GPRESSURE: 263500 0 0 0 0 0 0 0 0 0 PRESSAVG: 263500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263500 0 0 0 0 0 0 0 0 0 ENERGY: 263500 1753.3620 3261.2517 3522.8530 741.0191 -38.8793 -1073.8316 0.0000 25171.1290 4901.8423 38238.7463 299.4318 33336.9040 38277.2761 299.5638 PRESSURE: 263600 0 0 0 0 0 0 0 0 0 GPRESSURE: 263600 0 0 0 0 0 0 0 0 0 PRESSAVG: 263600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263600 0 0 0 0 0 0 0 0 0 ENERGY: 263600 1759.7050 3354.6046 3466.0136 714.9751 -38.7528 -1100.1156 0.0000 25206.4554 4888.6858 38251.5712 298.6281 33362.8854 38292.6491 299.0272 PRESSURE: 263700 0 0 0 0 0 0 0 0 0 GPRESSURE: 263700 0 0 0 0 0 0 0 0 0 PRESSAVG: 263700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263700 0 0 0 0 0 0 0 0 0 ENERGY: 263700 1767.4933 3311.6115 3485.1340 735.7347 -39.6002 -1087.1321 0.0000 25199.8584 4821.8296 38194.9292 294.5442 33373.0996 38233.7651 297.2593 PRESSURE: 263800 0 0 0 0 0 0 0 0 0 GPRESSURE: 263800 0 0 0 0 0 0 0 0 0 PRESSAVG: 263800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263800 0 0 0 0 0 0 0 0 0 ENERGY: 263800 1710.6113 3309.0000 3513.7506 734.8680 -39.7340 -1095.4615 0.0000 25177.6575 4819.1542 38129.8462 294.3808 33310.6920 38168.2030 295.7419 PRESSURE: 263900 0 0 0 0 0 0 0 0 0 GPRESSURE: 263900 0 0 0 0 0 0 0 0 0 PRESSAVG: 263900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 263900 0 0 0 0 0 0 0 0 0 ENERGY: 263900 1737.7471 3322.6567 3487.2543 731.2132 -39.5307 -1083.2462 0.0000 25170.7556 4826.9603 38153.8102 294.8576 33326.8499 38190.9190 295.6453 PRESSURE: 264000 0 0 0 0 0 0 0 0 0 GPRESSURE: 264000 0 0 0 0 0 0 0 0 0 PRESSAVG: 264000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264000 0 0 0 0 0 0 0 0 0 TIMING: 264000 CPU: 3405.77, 0.0128636/step Wall: 3430.54, 0.0129611/step, 0.856871 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 264000 1705.1574 3362.9836 3500.4048 712.4199 -40.0764 -1100.4436 0.0000 25202.6748 4879.7939 38222.9143 298.0850 33343.1204 38260.8501 297.7459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 264000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 264000 WRITING COORDINATES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 264100 0 0 0 0 0 0 0 0 0 GPRESSURE: 264100 0 0 0 0 0 0 0 0 0 PRESSAVG: 264100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264100 0 0 0 0 0 0 0 0 0 ENERGY: 264100 1714.9022 3324.4752 3488.8224 738.5665 -41.1254 -1061.6945 0.0000 25193.1689 4930.8619 38287.9773 301.2045 33357.1154 38328.8403 298.1496 PRESSURE: 264200 0 0 0 0 0 0 0 0 0 GPRESSURE: 264200 0 0 0 0 0 0 0 0 0 PRESSAVG: 264200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264200 0 0 0 0 0 0 0 0 0 ENERGY: 264200 1765.8248 3335.0789 3533.4774 718.1159 -41.2951 -1068.3886 0.0000 25193.8847 4843.7668 38280.4648 295.8842 33436.6980 38319.0622 298.8720 LDB: ============= START OF LOAD BALANCING ============== 3434.51 LDB: ============== END OF LOAD BALANCING =============== 3434.51 LDB: =============== DONE WITH MIGRATION ================ 3434.51 PRESSURE: 264300 0 0 0 0 0 0 0 0 0 GPRESSURE: 264300 0 0 0 0 0 0 0 0 0 PRESSAVG: 264300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264300 0 0 0 0 0 0 0 0 0 ENERGY: 264300 1725.1677 3388.5179 3504.0187 681.7176 -40.4342 -1078.7376 0.0000 25187.0284 4918.7358 38286.0142 300.4638 33367.2784 38326.6015 299.3612 LDB: ============= START OF LOAD BALANCING ============== 3435.82 LDB: ============== END OF LOAD BALANCING =============== 3435.82 LDB: =============== DONE WITH MIGRATION ================ 3435.82 PRESSURE: 264400 0 0 0 0 0 0 0 0 0 GPRESSURE: 264400 0 0 0 0 0 0 0 0 0 PRESSAVG: 264400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264400 0 0 0 0 0 0 0 0 0 ENERGY: 264400 1715.8827 3346.1813 3496.7802 708.2548 -41.0184 -1100.2186 0.0000 25183.0298 4914.6631 38223.5549 300.2150 33308.8918 38261.1354 297.6838 PRESSURE: 264500 0 0 0 0 0 0 0 0 0 GPRESSURE: 264500 0 0 0 0 0 0 0 0 0 PRESSAVG: 264500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264500 0 0 0 0 0 0 0 0 0 ENERGY: 264500 1729.7688 3340.8161 3509.5123 705.3736 -40.4827 -1106.1012 0.0000 25205.9865 4877.9650 38222.8385 297.9733 33344.8735 38263.4650 297.7709 PRESSURE: 264600 0 0 0 0 0 0 0 0 0 GPRESSURE: 264600 0 0 0 0 0 0 0 0 0 PRESSAVG: 264600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264600 0 0 0 0 0 0 0 0 0 ENERGY: 264600 1761.3957 3280.7192 3529.9314 728.1852 -40.0783 -1082.2258 0.0000 25196.4940 4928.4564 38302.8777 301.0575 33374.4213 38345.2125 298.1690 PRESSURE: 264700 0 0 0 0 0 0 0 0 0 GPRESSURE: 264700 0 0 0 0 0 0 0 0 0 PRESSAVG: 264700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264700 0 0 0 0 0 0 0 0 0 ENERGY: 264700 1757.2640 3308.2465 3527.8096 727.8186 -40.0777 -1114.4016 0.0000 25223.6597 4899.2488 38289.5679 299.2734 33390.3191 38327.7631 299.0221 PRESSURE: 264800 0 0 0 0 0 0 0 0 0 GPRESSURE: 264800 0 0 0 0 0 0 0 0 0 PRESSAVG: 264800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264800 0 0 0 0 0 0 0 0 0 ENERGY: 264800 1761.6987 3284.8491 3563.0265 716.0514 -39.4161 -1055.7931 0.0000 25179.6795 4927.1314 38337.2272 300.9766 33410.0959 38383.1435 300.3129 PRESSURE: 264900 0 0 0 0 0 0 0 0 0 GPRESSURE: 264900 0 0 0 0 0 0 0 0 0 PRESSAVG: 264900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 264900 0 0 0 0 0 0 0 0 0 ENERGY: 264900 1753.1341 3320.5641 3568.3522 710.8031 -39.4056 -1067.5770 0.0000 25195.5314 4837.6855 38279.0877 295.5128 33441.4022 38317.4996 299.9501 PRESSURE: 265000 0 0 0 0 0 0 0 0 0 GPRESSURE: 265000 0 0 0 0 0 0 0 0 0 PRESSAVG: 265000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265000 0 0 0 0 0 0 0 0 0 TIMING: 265000 CPU: 3418.66, 0.0128888/step Wall: 3443.52, 0.0129813/step, 0.854605 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 265000 1714.0138 3326.9572 3522.0362 705.5612 -39.5077 -1108.9072 0.0000 25231.6348 4951.6601 38303.4484 302.4750 33351.7884 38343.3894 298.6879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265100 0 0 0 0 0 0 0 0 0 GPRESSURE: 265100 0 0 0 0 0 0 0 0 0 PRESSAVG: 265100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265100 0 0 0 0 0 0 0 0 0 ENERGY: 265100 1736.1042 3311.2604 3535.7199 714.3110 -39.9679 -1034.5716 0.0000 25182.5030 4936.8229 38342.1820 301.5686 33405.3591 38384.3446 300.3522 PRESSURE: 265200 0 0 0 0 0 0 0 0 0 GPRESSURE: 265200 0 0 0 0 0 0 0 0 0 PRESSAVG: 265200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265200 0 0 0 0 0 0 0 0 0 ENERGY: 265200 1816.1093 3316.4815 3495.7053 719.7703 -40.7323 -1119.9221 0.0000 25211.5761 4974.0337 38373.0219 303.8417 33398.9881 38413.5444 302.7283 PRESSURE: 265300 0 0 0 0 0 0 0 0 0 GPRESSURE: 265300 0 0 0 0 0 0 0 0 0 PRESSAVG: 265300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265300 0 0 0 0 0 0 0 0 0 ENERGY: 265300 1770.0585 3336.4402 3495.2593 745.5786 -39.9595 -1050.2882 0.0000 25219.3038 4942.7953 38419.1881 301.9334 33476.3928 38457.1649 303.1264 PRESSURE: 265400 0 0 0 0 0 0 0 0 0 GPRESSURE: 265400 0 0 0 0 0 0 0 0 0 PRESSAVG: 265400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265400 0 0 0 0 0 0 0 0 0 ENERGY: 265400 1779.2922 3340.9090 3526.4547 729.1484 -39.6656 -1075.5046 0.0000 25207.7418 4957.3797 38425.7557 302.8243 33468.3760 38468.9512 304.7979 PRESSURE: 265500 0 0 0 0 0 0 0 0 0 GPRESSURE: 265500 0 0 0 0 0 0 0 0 0 PRESSAVG: 265500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265500 0 0 0 0 0 0 0 0 0 ENERGY: 265500 1742.4935 3381.5126 3518.7054 706.4238 -38.9004 -1053.2633 0.0000 25179.0308 4894.4150 38330.4175 298.9781 33436.0025 38368.5954 300.9726 PRESSURE: 265600 0 0 0 0 0 0 0 0 0 GPRESSURE: 265600 0 0 0 0 0 0 0 0 0 PRESSAVG: 265600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265600 0 0 0 0 0 0 0 0 0 ENERGY: 265600 1775.3219 3335.1547 3494.6347 708.5768 -38.3231 -1066.5713 0.0000 25192.4340 4860.7986 38262.0263 296.9246 33401.2277 38308.1249 299.0682 PRESSURE: 265700 0 0 0 0 0 0 0 0 0 GPRESSURE: 265700 0 0 0 0 0 0 0 0 0 PRESSAVG: 265700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265700 0 0 0 0 0 0 0 0 0 ENERGY: 265700 1771.3349 3277.0697 3533.1351 688.4579 -39.2793 -1032.7474 0.0000 25186.0335 4864.0435 38248.0480 297.1229 33384.0045 38287.4998 298.8813 PRESSURE: 265800 0 0 0 0 0 0 0 0 0 GPRESSURE: 265800 0 0 0 0 0 0 0 0 0 PRESSAVG: 265800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265800 0 0 0 0 0 0 0 0 0 ENERGY: 265800 1741.5779 3291.0205 3508.0503 688.1044 -39.1717 -1020.3748 0.0000 25185.2866 4928.0089 38282.5021 301.0302 33354.4933 38321.9734 297.8098 PRESSURE: 265900 0 0 0 0 0 0 0 0 0 GPRESSURE: 265900 0 0 0 0 0 0 0 0 0 PRESSAVG: 265900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 265900 0 0 0 0 0 0 0 0 0 ENERGY: 265900 1732.5741 3265.2287 3503.4840 721.5103 -40.0159 -1045.5277 0.0000 25184.9875 4948.1519 38270.3928 302.2607 33322.2409 38315.1705 299.6645 PRESSURE: 266000 0 0 0 0 0 0 0 0 0 GPRESSURE: 266000 0 0 0 0 0 0 0 0 0 PRESSAVG: 266000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266000 0 0 0 0 0 0 0 0 0 TIMING: 266000 CPU: 3431.49, 0.0128355/step Wall: 3456.45, 0.0129288/step, 0.847553 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 266000 1761.9350 3307.0334 3478.8306 704.0554 -39.5008 -1069.2116 0.0000 25173.1606 4928.9519 38245.2544 301.0878 33316.3025 38286.9257 299.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 266000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 266000 WRITING COORDINATES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 266100 0 0 0 0 0 0 0 0 0 GPRESSURE: 266100 0 0 0 0 0 0 0 0 0 PRESSAVG: 266100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266100 0 0 0 0 0 0 0 0 0 ENERGY: 266100 1736.0469 3372.3585 3473.2422 715.8891 -39.0776 -1072.1330 0.0000 25229.5510 4862.5330 38278.4100 297.0306 33415.8770 38318.6811 298.8212 PRESSURE: 266200 0 0 0 0 0 0 0 0 0 GPRESSURE: 266200 0 0 0 0 0 0 0 0 0 PRESSAVG: 266200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266200 0 0 0 0 0 0 0 0 0 ENERGY: 266200 1772.1570 3335.1252 3454.4451 710.8416 -38.5427 -1079.8252 0.0000 25242.3109 4868.1424 38264.6543 297.3732 33396.5119 38305.0638 299.6242 PRESSURE: 266300 0 0 0 0 0 0 0 0 0 GPRESSURE: 266300 0 0 0 0 0 0 0 0 0 PRESSAVG: 266300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266300 0 0 0 0 0 0 0 0 0 ENERGY: 266300 1759.1864 3358.5565 3497.7127 712.8662 -38.6746 -1083.5955 0.0000 25193.0286 4897.7104 38296.7906 299.1794 33399.0802 38336.1216 299.0197 PRESSURE: 266400 0 0 0 0 0 0 0 0 0 GPRESSURE: 266400 0 0 0 0 0 0 0 0 0 PRESSAVG: 266400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266400 0 0 0 0 0 0 0 0 0 ENERGY: 266400 1776.4849 3201.5766 3503.6213 727.8663 -39.3281 -1040.0695 0.0000 25196.8907 4913.7726 38240.8147 300.1606 33327.0421 38284.9891 299.7414 PRESSURE: 266500 0 0 0 0 0 0 0 0 0 GPRESSURE: 266500 0 0 0 0 0 0 0 0 0 PRESSAVG: 266500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266500 0 0 0 0 0 0 0 0 0 ENERGY: 266500 1756.8675 3306.9229 3481.4637 714.5266 -40.3906 -1109.9168 0.0000 25192.2426 4910.3473 38212.0632 299.9513 33301.7159 38257.0390 298.2719 PRESSURE: 266600 0 0 0 0 0 0 0 0 0 GPRESSURE: 266600 0 0 0 0 0 0 0 0 0 PRESSAVG: 266600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266600 0 0 0 0 0 0 0 0 0 ENERGY: 266600 1738.5626 3273.5141 3486.1876 710.6614 -38.5347 -1087.4105 0.0000 25206.1254 4897.0113 38186.1173 299.1367 33289.1060 38230.9102 298.7015 PRESSURE: 266700 0 0 0 0 0 0 0 0 0 GPRESSURE: 266700 0 0 0 0 0 0 0 0 0 PRESSAVG: 266700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266700 0 0 0 0 0 0 0 0 0 ENERGY: 266700 1798.7450 3251.1055 3492.1050 731.2359 -37.1447 -1064.7312 0.0000 25199.5750 4846.4674 38217.3580 296.0492 33370.8906 38258.4061 297.3401 PRESSURE: 266800 0 0 0 0 0 0 0 0 0 GPRESSURE: 266800 0 0 0 0 0 0 0 0 0 PRESSAVG: 266800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266800 0 0 0 0 0 0 0 0 0 ENERGY: 266800 1703.2356 3392.8459 3506.1051 707.6019 -37.1065 -1118.6471 0.0000 25190.0459 4863.0934 38207.1741 297.0648 33344.0808 38249.5687 298.3730 PRESSURE: 266900 0 0 0 0 0 0 0 0 0 GPRESSURE: 266900 0 0 0 0 0 0 0 0 0 PRESSAVG: 266900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 266900 0 0 0 0 0 0 0 0 0 ENERGY: 266900 1754.6752 3331.4976 3540.6099 706.3869 -38.1457 -1078.1368 0.0000 25161.1807 4858.7604 38236.8282 296.8001 33378.0677 38275.8802 297.4880 PRESSURE: 267000 0 0 0 0 0 0 0 0 0 GPRESSURE: 267000 0 0 0 0 0 0 0 0 0 PRESSAVG: 267000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267000 0 0 0 0 0 0 0 0 0 TIMING: 267000 CPU: 3444.34, 0.012848/step Wall: 3469.39, 0.0129382/step, 0.844579 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 267000 1708.5632 3359.9514 3482.0641 710.3696 -38.6938 -1089.1856 0.0000 25173.5540 4952.6174 38259.2403 302.5334 33306.6229 38306.0838 298.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 267000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 267000 WRITING COORDINATES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 267100 0 0 0 0 0 0 0 0 0 GPRESSURE: 267100 0 0 0 0 0 0 0 0 0 PRESSAVG: 267100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267100 0 0 0 0 0 0 0 0 0 ENERGY: 267100 1783.0038 3275.4376 3508.7038 705.4660 -38.2880 -1089.2489 0.0000 25193.3039 5010.7300 38349.1081 306.0833 33338.3782 38392.3442 301.6255 PRESSURE: 267200 0 0 0 0 0 0 0 0 0 GPRESSURE: 267200 0 0 0 0 0 0 0 0 0 PRESSAVG: 267200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267200 0 0 0 0 0 0 0 0 0 ENERGY: 267200 1762.2069 3336.8324 3521.1182 730.6518 -36.8056 -1085.2805 0.0000 25179.4113 4958.6579 38366.7923 302.9024 33408.1345 38401.8546 304.2330 PRESSURE: 267300 0 0 0 0 0 0 0 0 0 GPRESSURE: 267300 0 0 0 0 0 0 0 0 0 PRESSAVG: 267300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267300 0 0 0 0 0 0 0 0 0 ENERGY: 267300 1738.5792 3327.2559 3516.4926 767.0567 -37.1569 -1052.4356 0.0000 25181.1311 4837.6927 38278.6156 295.5132 33440.9229 38321.1150 301.2765 PRESSURE: 267400 0 0 0 0 0 0 0 0 0 GPRESSURE: 267400 0 0 0 0 0 0 0 0 0 PRESSAVG: 267400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267400 0 0 0 0 0 0 0 0 0 ENERGY: 267400 1791.2585 3334.3204 3485.1570 714.2506 -36.8706 -1110.2586 0.0000 25220.0632 4850.4322 38248.3527 296.2914 33397.9205 38288.0967 299.7070 PRESSURE: 267500 0 0 0 0 0 0 0 0 0 GPRESSURE: 267500 0 0 0 0 0 0 0 0 0 PRESSAVG: 267500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267500 0 0 0 0 0 0 0 0 0 ENERGY: 267500 1749.6923 3330.1552 3467.4980 737.7012 -36.6169 -1099.6984 0.0000 25199.5476 4911.0585 38259.3375 299.9948 33348.2790 38297.9086 300.3233 PRESSURE: 267600 0 0 0 0 0 0 0 0 0 GPRESSURE: 267600 0 0 0 0 0 0 0 0 0 PRESSAVG: 267600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267600 0 0 0 0 0 0 0 0 0 ENERGY: 267600 1779.4333 3317.5246 3496.1332 687.0429 -37.1816 -1094.6657 0.0000 25192.2085 4918.0606 38258.5557 300.4225 33340.4951 38297.7053 300.6569 PRESSURE: 267700 0 0 0 0 0 0 0 0 0 GPRESSURE: 267700 0 0 0 0 0 0 0 0 0 PRESSAVG: 267700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267700 0 0 0 0 0 0 0 0 0 ENERGY: 267700 1777.5041 3372.3769 3482.0453 703.7586 -37.4490 -1056.0417 0.0000 25195.7735 4907.0830 38345.0507 299.7519 33437.9677 38389.2188 300.8137 PRESSURE: 267800 0 0 0 0 0 0 0 0 0 GPRESSURE: 267800 0 0 0 0 0 0 0 0 0 PRESSAVG: 267800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267800 0 0 0 0 0 0 0 0 0 ENERGY: 267800 1786.3944 3364.8326 3502.4076 713.7592 -38.1072 -1143.6557 0.0000 25231.9040 4887.3925 38304.9275 298.5491 33417.5349 38344.9143 300.8438 PRESSURE: 267900 0 0 0 0 0 0 0 0 0 GPRESSURE: 267900 0 0 0 0 0 0 0 0 0 PRESSAVG: 267900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 267900 0 0 0 0 0 0 0 0 0 ENERGY: 267900 1765.0840 3321.0362 3473.1570 704.9588 -37.5759 -1023.0081 0.0000 25199.2813 4906.4303 38309.3634 299.7121 33402.9331 38346.8374 300.5438 PRESSURE: 268000 0 0 0 0 0 0 0 0 0 GPRESSURE: 268000 0 0 0 0 0 0 0 0 0 PRESSAVG: 268000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268000 0 0 0 0 0 0 0 0 0 TIMING: 268000 CPU: 3457.18, 0.0128406/step Wall: 3482.32, 0.0129295/step, 0.840418 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 268000 1787.7392 3298.7922 3534.8803 733.3030 -37.3104 -1048.9195 0.0000 25194.7704 4897.4194 38360.6746 299.1616 33463.2552 38401.6124 301.0368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 268000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 268000 WRITING COORDINATES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 268100 0 0 0 0 0 0 0 0 0 GPRESSURE: 268100 0 0 0 0 0 0 0 0 0 PRESSAVG: 268100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268100 0 0 0 0 0 0 0 0 0 ENERGY: 268100 1772.4229 3298.2100 3485.0806 710.7548 -37.8841 -1061.9639 0.0000 25197.9352 4974.2140 38338.7694 303.8527 33364.5554 38386.2415 302.7928 PRESSURE: 268200 0 0 0 0 0 0 0 0 0 GPRESSURE: 268200 0 0 0 0 0 0 0 0 0 PRESSAVG: 268200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268200 0 0 0 0 0 0 0 0 0 ENERGY: 268200 1807.8714 3275.4337 3491.6892 727.7030 -37.7800 -1071.6122 0.0000 25198.5493 4871.0350 38262.8893 297.5499 33391.8543 38301.9668 301.8535 LDB: ============= START OF LOAD BALANCING ============== 3486.28 LDB: ============== END OF LOAD BALANCING =============== 3486.28 LDB: =============== DONE WITH MIGRATION ================ 3486.28 PRESSURE: 268300 0 0 0 0 0 0 0 0 0 GPRESSURE: 268300 0 0 0 0 0 0 0 0 0 PRESSAVG: 268300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268300 0 0 0 0 0 0 0 0 0 ENERGY: 268300 1751.6830 3325.3055 3507.0762 697.0569 -38.0714 -1036.5777 0.0000 25196.2512 4818.8705 38221.5942 294.3634 33402.7237 38257.2189 298.0922 LDB: ============= START OF LOAD BALANCING ============== 3487.59 LDB: ============== END OF LOAD BALANCING =============== 3487.59 LDB: =============== DONE WITH MIGRATION ================ 3487.59 PRESSURE: 268400 0 0 0 0 0 0 0 0 0 GPRESSURE: 268400 0 0 0 0 0 0 0 0 0 PRESSAVG: 268400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268400 0 0 0 0 0 0 0 0 0 ENERGY: 268400 1737.7351 3309.8701 3533.7995 721.2286 -37.4339 -1092.5068 0.0000 25176.5171 4946.6510 38295.8609 302.1690 33349.2099 38333.1179 298.7675 PRESSURE: 268500 0 0 0 0 0 0 0 0 0 GPRESSURE: 268500 0 0 0 0 0 0 0 0 0 PRESSAVG: 268500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268500 0 0 0 0 0 0 0 0 0 ENERGY: 268500 1749.0811 3353.1385 3507.2931 721.3420 -36.4948 -1087.2516 0.0000 25171.5097 4913.0745 38291.6926 300.1179 33378.6181 38333.2680 300.0206 PRESSURE: 268600 0 0 0 0 0 0 0 0 0 GPRESSURE: 268600 0 0 0 0 0 0 0 0 0 PRESSAVG: 268600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268600 0 0 0 0 0 0 0 0 0 ENERGY: 268600 1787.0109 3295.8885 3494.4561 703.1276 -36.9824 -1144.0849 0.0000 25224.6146 4996.4657 38320.4961 305.2119 33324.0304 38364.3060 301.8444 PRESSURE: 268700 0 0 0 0 0 0 0 0 0 GPRESSURE: 268700 0 0 0 0 0 0 0 0 0 PRESSAVG: 268700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268700 0 0 0 0 0 0 0 0 0 ENERGY: 268700 1784.1220 3277.0496 3538.3571 727.5906 -36.1393 -1125.3436 0.0000 25203.7017 4978.4912 38347.8294 304.1140 33369.3382 38388.9334 300.6898 PRESSURE: 268800 0 0 0 0 0 0 0 0 0 GPRESSURE: 268800 0 0 0 0 0 0 0 0 0 PRESSAVG: 268800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268800 0 0 0 0 0 0 0 0 0 ENERGY: 268800 1782.6154 3314.9884 3495.3528 749.9662 -36.1679 -1049.2621 0.0000 25163.4387 4943.4952 38364.4268 301.9762 33420.9317 38400.6709 301.7996 PRESSURE: 268900 0 0 0 0 0 0 0 0 0 GPRESSURE: 268900 0 0 0 0 0 0 0 0 0 PRESSAVG: 268900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 268900 0 0 0 0 0 0 0 0 0 ENERGY: 268900 1755.8875 3421.3704 3501.4002 723.7596 -35.1095 -1068.8032 0.0000 25145.7791 4960.2110 38404.4951 302.9973 33444.2841 38444.8183 302.6918 PRESSURE: 269000 0 0 0 0 0 0 0 0 0 GPRESSURE: 269000 0 0 0 0 0 0 0 0 0 PRESSAVG: 269000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269000 0 0 0 0 0 0 0 0 0 TIMING: 269000 CPU: 3470.05, 0.0128708/step Wall: 3495.28, 0.0129602/step, 0.838815 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 269000 1811.0760 3307.5782 3529.6465 707.2752 -37.1617 -1061.8593 0.0000 25169.0865 4996.8833 38422.5247 305.2374 33425.6414 38464.7926 303.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 269000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 269000 WRITING COORDINATES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 269100 0 0 0 0 0 0 0 0 0 GPRESSURE: 269100 0 0 0 0 0 0 0 0 0 PRESSAVG: 269100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269100 0 0 0 0 0 0 0 0 0 ENERGY: 269100 1779.8368 3289.5565 3549.2211 757.0032 -37.7655 -1058.9974 0.0000 25185.6079 4999.8422 38464.3047 305.4182 33464.4625 38508.8144 304.7851 PRESSURE: 269200 0 0 0 0 0 0 0 0 0 GPRESSURE: 269200 0 0 0 0 0 0 0 0 0 PRESSAVG: 269200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269200 0 0 0 0 0 0 0 0 0 ENERGY: 269200 1801.1917 3349.3347 3517.0096 691.7337 -37.8453 -1107.5187 0.0000 25201.2889 4912.9600 38328.1547 300.1109 33415.1947 38366.1255 304.2424 PRESSURE: 269300 0 0 0 0 0 0 0 0 0 GPRESSURE: 269300 0 0 0 0 0 0 0 0 0 PRESSAVG: 269300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269300 0 0 0 0 0 0 0 0 0 ENERGY: 269300 1753.5652 3266.5306 3495.0385 715.4311 -38.5244 -1042.0202 0.0000 25206.7532 4893.6191 38250.3930 298.9295 33356.7739 38294.9523 300.1407 PRESSURE: 269400 0 0 0 0 0 0 0 0 0 GPRESSURE: 269400 0 0 0 0 0 0 0 0 0 PRESSAVG: 269400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269400 0 0 0 0 0 0 0 0 0 ENERGY: 269400 1750.5528 3354.8090 3475.9400 744.3857 -37.7486 -1072.1169 0.0000 25225.8342 4840.3314 38281.9875 295.6744 33441.6561 38320.8137 299.4491 PRESSURE: 269500 0 0 0 0 0 0 0 0 0 GPRESSURE: 269500 0 0 0 0 0 0 0 0 0 PRESSAVG: 269500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269500 0 0 0 0 0 0 0 0 0 ENERGY: 269500 1758.6800 3229.8689 3475.6477 708.8458 -37.7677 -1041.9467 0.0000 25198.0545 4921.7231 38213.1055 300.6462 33291.3824 38256.1276 297.2908 PRESSURE: 269600 0 0 0 0 0 0 0 0 0 GPRESSURE: 269600 0 0 0 0 0 0 0 0 0 PRESSAVG: 269600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269600 0 0 0 0 0 0 0 0 0 ENERGY: 269600 1742.4983 3336.2807 3490.9205 704.3923 -38.4088 -1093.1461 0.0000 25204.7863 4864.1998 38211.5230 297.1324 33347.3232 38249.8863 296.5854 PRESSURE: 269700 0 0 0 0 0 0 0 0 0 GPRESSURE: 269700 0 0 0 0 0 0 0 0 0 PRESSAVG: 269700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269700 0 0 0 0 0 0 0 0 0 ENERGY: 269700 1799.3582 3354.7061 3471.6861 737.9074 -37.4017 -1080.1895 0.0000 25191.7479 4860.6781 38298.4926 296.9173 33437.8145 38337.8755 297.9686 PRESSURE: 269800 0 0 0 0 0 0 0 0 0 GPRESSURE: 269800 0 0 0 0 0 0 0 0 0 PRESSAVG: 269800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269800 0 0 0 0 0 0 0 0 0 ENERGY: 269800 1750.7732 3335.9149 3482.3395 719.4286 -37.8677 -1038.3559 0.0000 25191.8982 4946.5021 38350.6330 302.1599 33404.1309 38395.5174 301.4581 PRESSURE: 269900 0 0 0 0 0 0 0 0 0 GPRESSURE: 269900 0 0 0 0 0 0 0 0 0 PRESSAVG: 269900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 269900 0 0 0 0 0 0 0 0 0 ENERGY: 269900 1773.8784 3375.0302 3494.7406 715.8543 -37.4551 -1089.2328 0.0000 25214.2310 4899.4035 38346.4501 299.2828 33447.0465 38381.8869 300.3761 PRESSURE: 270000 0 0 0 0 0 0 0 0 0 GPRESSURE: 270000 0 0 0 0 0 0 0 0 0 PRESSAVG: 270000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270000 0 0 0 0 0 0 0 0 0 TIMING: 270000 CPU: 3482.89, 0.0128393/step Wall: 3508.21, 0.0129298/step, 0.833255 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270000 1775.9819 3291.1505 3491.7670 713.7777 -38.1350 -1070.0845 0.0000 25209.6330 4915.2967 38289.3874 300.2537 33374.0907 38329.4928 300.4090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 270100 0 0 0 0 0 0 0 0 0 GPRESSURE: 270100 0 0 0 0 0 0 0 0 0 PRESSAVG: 270100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270100 0 0 0 0 0 0 0 0 0 ENERGY: 270100 1747.6176 3358.9723 3502.8751 707.4941 -37.2419 -1112.4596 0.0000 25216.7157 4966.6249 38350.5982 303.3891 33383.9733 38390.3944 302.0924 PRESSURE: 270200 0 0 0 0 0 0 0 0 0 GPRESSURE: 270200 0 0 0 0 0 0 0 0 0 PRESSAVG: 270200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270200 0 0 0 0 0 0 0 0 0 ENERGY: 270200 1758.1419 3384.1181 3509.8407 694.8330 -37.2008 -1063.2142 0.0000 25203.8724 4913.5466 38363.9376 300.1468 33450.3910 38399.5476 302.5968 PRESSURE: 270300 0 0 0 0 0 0 0 0 0 GPRESSURE: 270300 0 0 0 0 0 0 0 0 0 PRESSAVG: 270300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270300 0 0 0 0 0 0 0 0 0 ENERGY: 270300 1758.0937 3369.9325 3477.8220 729.3162 -38.0703 -1059.9490 0.0000 25214.7654 4859.7539 38311.6644 296.8608 33451.9105 38353.7818 301.2828 PRESSURE: 270400 0 0 0 0 0 0 0 0 0 GPRESSURE: 270400 0 0 0 0 0 0 0 0 0 PRESSAVG: 270400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270400 0 0 0 0 0 0 0 0 0 ENERGY: 270400 1769.1658 3302.0487 3481.7690 703.5899 -37.1466 -1062.8092 0.0000 25223.4924 4872.0389 38252.1488 297.6113 33380.1099 38290.7089 298.5970 PRESSURE: 270500 0 0 0 0 0 0 0 0 0 GPRESSURE: 270500 0 0 0 0 0 0 0 0 0 PRESSAVG: 270500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270500 0 0 0 0 0 0 0 0 0 ENERGY: 270500 1727.4849 3315.4614 3459.3933 742.3250 -37.0557 -1095.8897 0.0000 25221.3311 4834.6481 38167.6984 295.3272 33333.0504 38206.3451 296.2207 PRESSURE: 270600 0 0 0 0 0 0 0 0 0 GPRESSURE: 270600 0 0 0 0 0 0 0 0 0 PRESSAVG: 270600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270600 0 0 0 0 0 0 0 0 0 ENERGY: 270600 1742.1246 3272.9996 3491.4936 714.2082 -37.7889 -1081.2071 0.0000 25194.1930 4846.3809 38142.4041 296.0439 33296.0232 38180.8108 296.4496 PRESSURE: 270700 0 0 0 0 0 0 0 0 0 GPRESSURE: 270700 0 0 0 0 0 0 0 0 0 PRESSAVG: 270700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270700 0 0 0 0 0 0 0 0 0 ENERGY: 270700 1740.8045 3347.9676 3500.6561 702.7789 -37.7391 -1121.3831 0.0000 25191.1291 4705.6816 38029.8955 287.4492 33324.2139 38062.9292 293.6685 PRESSURE: 270800 0 0 0 0 0 0 0 0 0 GPRESSURE: 270800 0 0 0 0 0 0 0 0 0 PRESSAVG: 270800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270800 0 0 0 0 0 0 0 0 0 ENERGY: 270800 1709.4284 3332.1700 3489.2706 679.0102 -36.9361 -1061.7953 0.0000 25181.0125 4742.1405 38034.3009 289.6763 33292.1604 38076.0786 292.9721 PRESSURE: 270900 0 0 0 0 0 0 0 0 0 GPRESSURE: 270900 0 0 0 0 0 0 0 0 0 PRESSAVG: 270900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 270900 0 0 0 0 0 0 0 0 0 ENERGY: 270900 1723.0256 3333.2311 3487.7565 707.4685 -38.0861 -1025.3924 0.0000 25179.4516 4783.8932 38151.3481 292.2268 33367.4548 38187.6980 295.8980 PRESSURE: 271000 0 0 0 0 0 0 0 0 0 GPRESSURE: 271000 0 0 0 0 0 0 0 0 0 PRESSAVG: 271000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271000 0 0 0 0 0 0 0 0 0 TIMING: 271000 CPU: 3495.74, 0.0128501/step Wall: 3521.15, 0.01294/step, 0.830319 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 271000 1708.3584 3261.6196 3492.9863 723.1572 -37.7559 -1119.4243 0.0000 25232.6947 4866.3318 38127.9678 297.2626 33261.6359 38169.6102 294.8456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 271000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 271000 WRITING COORDINATES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271100 0 0 0 0 0 0 0 0 0 GPRESSURE: 271100 0 0 0 0 0 0 0 0 0 PRESSAVG: 271100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271100 0 0 0 0 0 0 0 0 0 ENERGY: 271100 1725.2646 3275.9918 3496.6409 735.4223 -39.0028 -1117.4392 0.0000 25224.5360 4814.3668 38115.7804 294.0883 33301.4136 38157.1603 294.4215 PRESSURE: 271200 0 0 0 0 0 0 0 0 0 GPRESSURE: 271200 0 0 0 0 0 0 0 0 0 PRESSAVG: 271200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271200 0 0 0 0 0 0 0 0 0 ENERGY: 271200 1780.4686 3282.6882 3465.8710 700.3667 -38.1751 -1041.2470 0.0000 25200.7686 4801.2219 38151.9629 293.2854 33350.7410 38193.4124 294.4906 PRESSURE: 271300 0 0 0 0 0 0 0 0 0 GPRESSURE: 271300 0 0 0 0 0 0 0 0 0 PRESSAVG: 271300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271300 0 0 0 0 0 0 0 0 0 ENERGY: 271300 1778.1220 3270.8923 3487.3152 725.3150 -36.3253 -1120.4462 0.0000 25223.6977 4825.8849 38154.4558 294.7919 33328.5709 38197.2901 295.9144 PRESSURE: 271400 0 0 0 0 0 0 0 0 0 GPRESSURE: 271400 0 0 0 0 0 0 0 0 0 PRESSAVG: 271400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271400 0 0 0 0 0 0 0 0 0 ENERGY: 271400 1751.4495 3287.8874 3473.1671 690.7862 -37.8772 -1048.5689 0.0000 25200.6495 4845.2254 38162.7189 295.9733 33317.4935 38202.5541 294.6387 PRESSURE: 271500 0 0 0 0 0 0 0 0 0 GPRESSURE: 271500 0 0 0 0 0 0 0 0 0 PRESSAVG: 271500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271500 0 0 0 0 0 0 0 0 0 ENERGY: 271500 1747.3442 3269.9549 3471.7304 722.1748 -36.7209 -1091.3497 0.0000 25217.6051 4833.4577 38134.1964 295.2545 33300.7387 38175.9182 295.3081 PRESSURE: 271600 0 0 0 0 0 0 0 0 0 GPRESSURE: 271600 0 0 0 0 0 0 0 0 0 PRESSAVG: 271600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271600 0 0 0 0 0 0 0 0 0 ENERGY: 271600 1755.6009 3268.0329 3488.7071 728.5777 -36.6958 -1170.2448 0.0000 25227.2155 4816.6700 38077.8634 294.2290 33261.1934 38117.4815 293.8295 PRESSURE: 271700 0 0 0 0 0 0 0 0 0 GPRESSURE: 271700 0 0 0 0 0 0 0 0 0 PRESSAVG: 271700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271700 0 0 0 0 0 0 0 0 0 ENERGY: 271700 1735.4865 3244.8861 3476.4433 697.9503 -36.1055 -1101.9405 0.0000 25213.5098 4819.3977 38049.6277 294.3956 33230.2299 38090.2303 293.6599 PRESSURE: 271800 0 0 0 0 0 0 0 0 0 GPRESSURE: 271800 0 0 0 0 0 0 0 0 0 PRESSAVG: 271800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271800 0 0 0 0 0 0 0 0 0 ENERGY: 271800 1775.4852 3286.1051 3472.6347 716.2851 -35.9806 -1136.5660 0.0000 25210.2928 4844.8324 38133.0887 295.9493 33288.2563 38175.5349 293.4317 PRESSURE: 271900 0 0 0 0 0 0 0 0 0 GPRESSURE: 271900 0 0 0 0 0 0 0 0 0 PRESSAVG: 271900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 271900 0 0 0 0 0 0 0 0 0 ENERGY: 271900 1704.6151 3273.9550 3463.8293 751.7487 -37.1894 -1068.9290 0.0000 25203.5283 4891.0965 38182.6546 298.7754 33291.5580 38225.9440 296.0137 PRESSURE: 272000 0 0 0 0 0 0 0 0 0 GPRESSURE: 272000 0 0 0 0 0 0 0 0 0 PRESSAVG: 272000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272000 0 0 0 0 0 0 0 0 0 TIMING: 272000 CPU: 3508.59, 0.0128497/step Wall: 3534.09, 0.0129364/step, 0.826492 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 272000 1718.5666 3341.8005 3467.9998 689.9921 -36.2912 -1110.7813 0.0000 25208.2753 4858.3964 38137.9582 296.7779 33279.5618 38177.7333 296.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 272000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 272000 WRITING COORDINATES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 272100 0 0 0 0 0 0 0 0 0 GPRESSURE: 272100 0 0 0 0 0 0 0 0 0 PRESSAVG: 272100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272100 0 0 0 0 0 0 0 0 0 ENERGY: 272100 1776.8453 3316.0082 3437.6064 725.8941 -37.1127 -1081.6468 0.0000 25209.6422 4847.9271 38195.1637 296.1384 33347.2366 38228.7619 296.2542 PRESSURE: 272200 0 0 0 0 0 0 0 0 0 GPRESSURE: 272200 0 0 0 0 0 0 0 0 0 PRESSAVG: 272200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272200 0 0 0 0 0 0 0 0 0 ENERGY: 272200 1731.1571 3303.8536 3443.6720 716.1214 -38.4093 -1051.5562 0.0000 25229.5622 4889.0683 38223.4690 298.6515 33334.4008 38264.8080 297.3999 LDB: ============= START OF LOAD BALANCING ============== 3538.05 LDB: ============== END OF LOAD BALANCING =============== 3538.05 LDB: =============== DONE WITH MIGRATION ================ 3538.05 PRESSURE: 272300 0 0 0 0 0 0 0 0 0 GPRESSURE: 272300 0 0 0 0 0 0 0 0 0 PRESSAVG: 272300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272300 0 0 0 0 0 0 0 0 0 ENERGY: 272300 1726.0587 3311.6711 3485.7113 701.6792 -38.5224 -1078.8826 0.0000 25224.4324 4878.7380 38210.8858 298.0205 33332.1477 38249.6498 297.7925 LDB: ============= START OF LOAD BALANCING ============== 3539.36 LDB: ============== END OF LOAD BALANCING =============== 3539.36 LDB: =============== DONE WITH MIGRATION ================ 3539.36 PRESSURE: 272400 0 0 0 0 0 0 0 0 0 GPRESSURE: 272400 0 0 0 0 0 0 0 0 0 PRESSAVG: 272400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272400 0 0 0 0 0 0 0 0 0 ENERGY: 272400 1738.4008 3328.4027 3502.6263 702.5589 -39.7574 -1079.0037 0.0000 25222.1629 4873.2048 38248.5953 297.6825 33375.3905 38291.1818 299.0895 PRESSURE: 272500 0 0 0 0 0 0 0 0 0 GPRESSURE: 272500 0 0 0 0 0 0 0 0 0 PRESSAVG: 272500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272500 0 0 0 0 0 0 0 0 0 ENERGY: 272500 1742.0570 3322.2265 3469.1090 737.0983 -39.8061 -1035.7114 0.0000 25197.3899 4830.7339 38223.0969 295.0881 33392.3630 38259.8042 299.3395 PRESSURE: 272600 0 0 0 0 0 0 0 0 0 GPRESSURE: 272600 0 0 0 0 0 0 0 0 0 PRESSAVG: 272600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272600 0 0 0 0 0 0 0 0 0 ENERGY: 272600 1721.2418 3318.9928 3475.3545 735.3097 -38.3414 -1054.4871 0.0000 25186.6690 4898.8657 38243.6050 299.2500 33344.7392 38281.6156 298.1965 PRESSURE: 272700 0 0 0 0 0 0 0 0 0 GPRESSURE: 272700 0 0 0 0 0 0 0 0 0 PRESSAVG: 272700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272700 0 0 0 0 0 0 0 0 0 ENERGY: 272700 1727.8697 3251.5468 3503.5017 719.5270 -37.2618 -1075.3223 0.0000 25190.2001 4981.1286 38261.1899 304.2751 33280.0613 38304.1677 298.7259 PRESSURE: 272800 0 0 0 0 0 0 0 0 0 GPRESSURE: 272800 0 0 0 0 0 0 0 0 0 PRESSAVG: 272800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272800 0 0 0 0 0 0 0 0 0 ENERGY: 272800 1717.3639 3395.1184 3493.8418 691.2964 -37.8469 -1081.0840 0.0000 25196.6953 4855.3721 38230.7570 296.5932 33375.3849 38269.8452 298.6691 PRESSURE: 272900 0 0 0 0 0 0 0 0 0 GPRESSURE: 272900 0 0 0 0 0 0 0 0 0 PRESSAVG: 272900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 272900 0 0 0 0 0 0 0 0 0 ENERGY: 272900 1731.9493 3322.8410 3494.2354 714.1204 -37.0535 -1088.5046 0.0000 25171.4343 4918.7313 38227.7536 300.4635 33309.0223 38266.7850 298.7100 PRESSURE: 273000 0 0 0 0 0 0 0 0 0 GPRESSURE: 273000 0 0 0 0 0 0 0 0 0 PRESSAVG: 273000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273000 0 0 0 0 0 0 0 0 0 TIMING: 273000 CPU: 3521.47, 0.0128737/step Wall: 3547.04, 0.0129584/step, 0.824295 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 273000 1750.2615 3339.0663 3504.9167 721.8856 -37.6132 -1038.6885 0.0000 25178.5762 4733.9444 38152.3490 289.1757 33418.4046 38186.6708 296.7052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 273000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 273000 WRITING COORDINATES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 273100 0 0 0 0 0 0 0 0 0 GPRESSURE: 273100 0 0 0 0 0 0 0 0 0 PRESSAVG: 273100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273100 0 0 0 0 0 0 0 0 0 ENERGY: 273100 1720.3106 3317.7573 3486.9900 693.9287 -37.1314 -1141.2531 0.0000 25198.7900 4847.7107 38087.1026 296.1251 33239.3920 38127.9934 294.6725 PRESSURE: 273200 0 0 0 0 0 0 0 0 0 GPRESSURE: 273200 0 0 0 0 0 0 0 0 0 PRESSAVG: 273200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273200 0 0 0 0 0 0 0 0 0 ENERGY: 273200 1728.3399 3235.3848 3496.4300 762.4193 -37.8814 -1054.5849 0.0000 25189.2316 4804.9370 38124.2761 293.5123 33319.3391 38158.8187 295.2664 PRESSURE: 273300 0 0 0 0 0 0 0 0 0 GPRESSURE: 273300 0 0 0 0 0 0 0 0 0 PRESSAVG: 273300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273300 0 0 0 0 0 0 0 0 0 ENERGY: 273300 1756.7719 3279.9534 3476.7917 736.1330 -37.0832 -1125.3942 0.0000 25194.8348 4777.0163 38059.0238 291.8067 33282.0075 38094.8494 293.6256 PRESSURE: 273400 0 0 0 0 0 0 0 0 0 GPRESSURE: 273400 0 0 0 0 0 0 0 0 0 PRESSAVG: 273400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273400 0 0 0 0 0 0 0 0 0 ENERGY: 273400 1726.4059 3308.6110 3491.8423 723.5933 -37.8057 -1144.2987 0.0000 25190.5746 4816.2248 38075.1476 294.2018 33258.9227 38114.8142 293.7622 PRESSURE: 273500 0 0 0 0 0 0 0 0 0 GPRESSURE: 273500 0 0 0 0 0 0 0 0 0 PRESSAVG: 273500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273500 0 0 0 0 0 0 0 0 0 ENERGY: 273500 1732.9886 3234.8940 3466.7363 730.2579 -37.0780 -1050.0253 0.0000 25178.9184 4797.3723 38054.0641 293.0502 33256.6917 38095.1331 293.0429 PRESSURE: 273600 0 0 0 0 0 0 0 0 0 GPRESSURE: 273600 0 0 0 0 0 0 0 0 0 PRESSAVG: 273600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273600 0 0 0 0 0 0 0 0 0 ENERGY: 273600 1725.0823 3327.7287 3500.9444 729.4907 -37.9835 -1106.4530 0.0000 25189.6515 4750.5443 38079.0054 290.1897 33328.4611 38118.3986 293.6798 PRESSURE: 273700 0 0 0 0 0 0 0 0 0 GPRESSURE: 273700 0 0 0 0 0 0 0 0 0 PRESSAVG: 273700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273700 0 0 0 0 0 0 0 0 0 ENERGY: 273700 1717.1889 3279.9961 3474.8950 748.7163 -36.4804 -1127.8134 0.0000 25203.9801 4817.5179 38078.0006 294.2808 33260.4827 38112.1535 293.9117 PRESSURE: 273800 0 0 0 0 0 0 0 0 0 GPRESSURE: 273800 0 0 0 0 0 0 0 0 0 PRESSAVG: 273800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273800 0 0 0 0 0 0 0 0 0 ENERGY: 273800 1745.5348 3300.1204 3474.2750 745.4701 -36.7731 -1102.2296 0.0000 25171.2624 4876.1458 38173.8058 297.8621 33297.6600 38213.3061 295.6899 PRESSURE: 273900 0 0 0 0 0 0 0 0 0 GPRESSURE: 273900 0 0 0 0 0 0 0 0 0 PRESSAVG: 273900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 273900 0 0 0 0 0 0 0 0 0 ENERGY: 273900 1720.0212 3284.7688 3473.9647 703.1564 -37.1983 -1092.3283 0.0000 25184.1988 4901.5556 38138.1390 299.4143 33236.5834 38182.9414 296.7581 PRESSURE: 274000 0 0 0 0 0 0 0 0 0 GPRESSURE: 274000 0 0 0 0 0 0 0 0 0 PRESSAVG: 274000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274000 0 0 0 0 0 0 0 0 0 TIMING: 274000 CPU: 3534.31, 0.0128441/step Wall: 3559.97, 0.012927/step, 0.81871 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 274000 1794.4592 3292.6296 3508.2632 748.8287 -37.2981 -1092.7562 0.0000 25186.5799 4864.1076 38264.8138 297.1268 33400.7062 38304.6973 295.8238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 274000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 274000 WRITING COORDINATES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 274100 0 0 0 0 0 0 0 0 0 GPRESSURE: 274100 0 0 0 0 0 0 0 0 0 PRESSAVG: 274100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274100 0 0 0 0 0 0 0 0 0 ENERGY: 274100 1716.6113 3346.9638 3516.5801 692.8183 -37.5852 -1038.9700 0.0000 25151.3007 4955.1367 38302.8557 302.6873 33347.7191 38345.9579 299.9701 PRESSURE: 274200 0 0 0 0 0 0 0 0 0 GPRESSURE: 274200 0 0 0 0 0 0 0 0 0 PRESSAVG: 274200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274200 0 0 0 0 0 0 0 0 0 ENERGY: 274200 1757.7871 3294.7715 3529.8293 740.3024 -36.0636 -1068.5146 0.0000 25159.8632 4863.5008 38241.4761 297.0897 33377.9753 38283.5817 298.7134 PRESSURE: 274300 0 0 0 0 0 0 0 0 0 GPRESSURE: 274300 0 0 0 0 0 0 0 0 0 PRESSAVG: 274300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274300 0 0 0 0 0 0 0 0 0 ENERGY: 274300 1782.5507 3255.8123 3486.7241 735.3621 -35.8355 -1086.9693 0.0000 25200.4544 4826.5542 38164.6530 294.8328 33338.0989 38200.8523 296.3429 PRESSURE: 274400 0 0 0 0 0 0 0 0 0 GPRESSURE: 274400 0 0 0 0 0 0 0 0 0 PRESSAVG: 274400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274400 0 0 0 0 0 0 0 0 0 ENERGY: 274400 1730.8198 3247.5891 3459.9694 760.4444 -36.2488 -1079.5664 0.0000 25174.2980 4842.9104 38100.2158 295.8319 33257.3054 38138.4355 295.1184 PRESSURE: 274500 0 0 0 0 0 0 0 0 0 GPRESSURE: 274500 0 0 0 0 0 0 0 0 0 PRESSAVG: 274500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274500 0 0 0 0 0 0 0 0 0 ENERGY: 274500 1657.5448 3342.8499 3490.5893 736.6303 -36.0229 -1081.0074 0.0000 25176.6421 4781.8001 38069.0262 292.0990 33287.2261 38106.8185 294.7229 PRESSURE: 274600 0 0 0 0 0 0 0 0 0 GPRESSURE: 274600 0 0 0 0 0 0 0 0 0 PRESSAVG: 274600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274600 0 0 0 0 0 0 0 0 0 ENERGY: 274600 1723.2376 3295.7592 3492.5257 710.9867 -36.6183 -1053.7582 0.0000 25211.1430 4777.8647 38121.1403 291.8586 33343.2757 38158.6330 293.8803 PRESSURE: 274700 0 0 0 0 0 0 0 0 0 GPRESSURE: 274700 0 0 0 0 0 0 0 0 0 PRESSAVG: 274700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274700 0 0 0 0 0 0 0 0 0 ENERGY: 274700 1703.2364 3261.6747 3475.0503 741.5424 -36.2313 -1083.6873 0.0000 25190.9513 4916.4095 38168.9459 300.3217 33252.5364 38209.5397 296.2176 PRESSURE: 274800 0 0 0 0 0 0 0 0 0 GPRESSURE: 274800 0 0 0 0 0 0 0 0 0 PRESSAVG: 274800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274800 0 0 0 0 0 0 0 0 0 ENERGY: 274800 1708.2616 3326.7193 3524.7818 707.7366 -36.3055 -1116.7032 0.0000 25204.6923 4817.5100 38136.6928 294.2803 33319.1829 38178.6776 294.1112 PRESSURE: 274900 0 0 0 0 0 0 0 0 0 GPRESSURE: 274900 0 0 0 0 0 0 0 0 0 PRESSAVG: 274900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 274900 0 0 0 0 0 0 0 0 0 ENERGY: 274900 1685.8441 3218.6697 3501.2061 745.2854 -37.7158 -1026.0172 0.0000 25194.9364 4858.5933 38140.8020 296.7899 33282.2087 38173.6992 295.8767 PRESSURE: 275000 0 0 0 0 0 0 0 0 0 GPRESSURE: 275000 0 0 0 0 0 0 0 0 0 PRESSAVG: 275000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275000 0 0 0 0 0 0 0 0 0 TIMING: 275000 CPU: 3547.15, 0.0128395/step Wall: 3572.89, 0.0129218/step, 0.814789 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 275000 1743.8018 3290.0242 3491.0333 704.6865 -38.2720 -1064.0794 0.0000 25191.7933 4893.1618 38212.1496 298.9016 33318.9878 38249.4380 296.4629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275100 0 0 0 0 0 0 0 0 0 GPRESSURE: 275100 0 0 0 0 0 0 0 0 0 PRESSAVG: 275100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275100 0 0 0 0 0 0 0 0 0 ENERGY: 275100 1687.2291 3331.6698 3489.6600 706.0008 -37.2404 -1053.6507 0.0000 25199.4903 4957.0555 38280.2145 302.8045 33323.1590 38321.6354 299.4239 PRESSURE: 275200 0 0 0 0 0 0 0 0 0 GPRESSURE: 275200 0 0 0 0 0 0 0 0 0 PRESSAVG: 275200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275200 0 0 0 0 0 0 0 0 0 ENERGY: 275200 1728.0120 3323.9908 3524.4054 733.8160 -36.5619 -1068.8760 0.0000 25204.8255 4906.1650 38315.7768 299.6959 33409.6118 38362.1012 300.9801 PRESSURE: 275300 0 0 0 0 0 0 0 0 0 GPRESSURE: 275300 0 0 0 0 0 0 0 0 0 PRESSAVG: 275300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275300 0 0 0 0 0 0 0 0 0 ENERGY: 275300 1740.5208 3274.7049 3513.6083 694.1619 -36.8841 -1063.8416 0.0000 25213.5361 4897.8044 38233.6106 299.1852 33335.8062 38271.4827 298.6159 PRESSURE: 275400 0 0 0 0 0 0 0 0 0 GPRESSURE: 275400 0 0 0 0 0 0 0 0 0 PRESSAVG: 275400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275400 0 0 0 0 0 0 0 0 0 ENERGY: 275400 1770.2318 3323.3559 3509.3550 722.9692 -36.8691 -1148.6503 0.0000 25222.1111 4850.7799 38213.2834 296.3126 33362.5035 38257.4560 298.4497 PRESSURE: 275500 0 0 0 0 0 0 0 0 0 GPRESSURE: 275500 0 0 0 0 0 0 0 0 0 PRESSAVG: 275500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275500 0 0 0 0 0 0 0 0 0 ENERGY: 275500 1732.8067 3312.5181 3518.3916 744.6236 -37.2100 -1096.8707 0.0000 25217.9038 4863.8192 38255.9823 297.1091 33392.1631 38299.0246 297.8632 PRESSURE: 275600 0 0 0 0 0 0 0 0 0 GPRESSURE: 275600 0 0 0 0 0 0 0 0 0 PRESSAVG: 275600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275600 0 0 0 0 0 0 0 0 0 ENERGY: 275600 1737.5893 3279.7189 3495.4339 739.8077 -35.5424 -1061.4207 0.0000 25224.7330 4891.2179 38271.5375 298.7828 33380.3196 38310.2831 297.2169 PRESSURE: 275700 0 0 0 0 0 0 0 0 0 GPRESSURE: 275700 0 0 0 0 0 0 0 0 0 PRESSAVG: 275700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275700 0 0 0 0 0 0 0 0 0 ENERGY: 275700 1777.5284 3332.1314 3514.8176 708.1613 -35.6163 -1109.3241 0.0000 25237.6515 4939.9359 38365.2858 301.7588 33425.3500 38408.0383 301.8815 PRESSURE: 275800 0 0 0 0 0 0 0 0 0 GPRESSURE: 275800 0 0 0 0 0 0 0 0 0 PRESSAVG: 275800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275800 0 0 0 0 0 0 0 0 0 ENERGY: 275800 1759.1810 3366.6428 3498.6590 703.2114 -35.1850 -1062.9148 0.0000 25208.5311 4951.9419 38390.0674 302.4922 33438.1256 38429.5393 302.0155 PRESSURE: 275900 0 0 0 0 0 0 0 0 0 GPRESSURE: 275900 0 0 0 0 0 0 0 0 0 PRESSAVG: 275900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 275900 0 0 0 0 0 0 0 0 0 ENERGY: 275900 1768.5130 3274.7227 3491.3152 725.5957 -35.1620 -1054.2257 0.0000 25203.2259 4962.1252 38336.1100 303.1142 33373.9848 38375.3134 302.0834 PRESSURE: 276000 0 0 0 0 0 0 0 0 0 GPRESSURE: 276000 0 0 0 0 0 0 0 0 0 PRESSAVG: 276000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276000 0 0 0 0 0 0 0 0 0 TIMING: 276000 CPU: 3559.99, 0.0128427/step Wall: 3585.82, 0.012923/step, 0.811274 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 276000 1755.8881 3252.7122 3492.3722 742.4143 -35.8335 -1081.1486 0.0000 25243.7851 4889.5677 38259.7575 298.6820 33370.1897 38297.3532 299.8484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 276000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 276000 WRITING COORDINATES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276100 0 0 0 0 0 0 0 0 0 GPRESSURE: 276100 0 0 0 0 0 0 0 0 0 PRESSAVG: 276100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276100 0 0 0 0 0 0 0 0 0 ENERGY: 276100 1787.0657 3274.0277 3484.1355 733.8883 -36.1708 -1079.2057 0.0000 25241.2726 4907.9158 38312.9292 299.8028 33405.0133 38350.9851 298.5001 PRESSURE: 276200 0 0 0 0 0 0 0 0 0 GPRESSURE: 276200 0 0 0 0 0 0 0 0 0 PRESSAVG: 276200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276200 0 0 0 0 0 0 0 0 0 ENERGY: 276200 1712.4240 3328.9340 3485.3746 713.9268 -35.1960 -1082.0803 0.0000 25203.3102 4934.0347 38260.7280 301.3983 33326.6933 38302.0849 299.2305 LDB: ============= START OF LOAD BALANCING ============== 3589.76 LDB: ============== END OF LOAD BALANCING =============== 3589.76 LDB: =============== DONE WITH MIGRATION ================ 3589.76 PRESSURE: 276300 0 0 0 0 0 0 0 0 0 GPRESSURE: 276300 0 0 0 0 0 0 0 0 0 PRESSAVG: 276300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276300 0 0 0 0 0 0 0 0 0 ENERGY: 276300 1773.2010 3345.7529 3462.6236 715.1425 -35.6195 -1086.8810 0.0000 25203.2182 4851.2513 38228.6889 296.3414 33377.4376 38268.8777 297.9378 LDB: ============= START OF LOAD BALANCING ============== 3591.07 LDB: ============== END OF LOAD BALANCING =============== 3591.07 LDB: =============== DONE WITH MIGRATION ================ 3591.07 PRESSURE: 276400 0 0 0 0 0 0 0 0 0 GPRESSURE: 276400 0 0 0 0 0 0 0 0 0 PRESSAVG: 276400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276400 0 0 0 0 0 0 0 0 0 ENERGY: 276400 1747.6945 3292.0828 3474.5213 688.1070 -36.2359 -1080.6686 0.0000 25212.7395 4914.4745 38212.7152 300.2035 33298.2407 38251.0481 297.1444 PRESSURE: 276500 0 0 0 0 0 0 0 0 0 GPRESSURE: 276500 0 0 0 0 0 0 0 0 0 PRESSAVG: 276500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276500 0 0 0 0 0 0 0 0 0 ENERGY: 276500 1722.9587 3310.6677 3478.6406 743.0316 -35.5417 -1061.6531 0.0000 25189.5131 4911.9246 38259.5416 300.0477 33347.6169 38302.3252 298.3491 PRESSURE: 276600 0 0 0 0 0 0 0 0 0 GPRESSURE: 276600 0 0 0 0 0 0 0 0 0 PRESSAVG: 276600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276600 0 0 0 0 0 0 0 0 0 ENERGY: 276600 1786.0110 3246.5366 3497.7043 734.2428 -35.9816 -1055.6467 0.0000 25185.8101 4932.4566 38291.1331 301.3019 33358.6765 38329.1990 299.4110 PRESSURE: 276700 0 0 0 0 0 0 0 0 0 GPRESSURE: 276700 0 0 0 0 0 0 0 0 0 PRESSAVG: 276700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276700 0 0 0 0 0 0 0 0 0 ENERGY: 276700 1790.4319 3318.7944 3457.6172 732.8380 -36.8100 -1051.2967 0.0000 25175.9122 4886.3392 38273.8262 298.4848 33387.4870 38310.2716 301.2674 PRESSURE: 276800 0 0 0 0 0 0 0 0 0 GPRESSURE: 276800 0 0 0 0 0 0 0 0 0 PRESSAVG: 276800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276800 0 0 0 0 0 0 0 0 0 ENERGY: 276800 1712.9586 3307.0616 3513.9707 740.0712 -37.2202 -1066.9121 0.0000 25185.5739 4875.7844 38231.2881 297.8400 33355.5037 38275.6338 298.4299 PRESSURE: 276900 0 0 0 0 0 0 0 0 0 GPRESSURE: 276900 0 0 0 0 0 0 0 0 0 PRESSAVG: 276900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 276900 0 0 0 0 0 0 0 0 0 ENERGY: 276900 1767.7834 3289.2094 3473.6650 686.3188 -36.6822 -1061.5804 0.0000 25190.7425 4972.5913 38282.0477 303.7536 33309.4565 38319.2310 298.2939 PRESSURE: 277000 0 0 0 0 0 0 0 0 0 GPRESSURE: 277000 0 0 0 0 0 0 0 0 0 PRESSAVG: 277000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277000 0 0 0 0 0 0 0 0 0 TIMING: 277000 CPU: 3572.84, 0.0128433/step Wall: 3598.74, 0.0129229/step, 0.80768 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 277000 1747.9913 3297.8828 3513.9399 692.4678 -35.2611 -1031.9647 0.0000 25193.8898 4890.3646 38269.3105 298.7307 33378.9459 38305.8714 299.4410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 277000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 277000 WRITING COORDINATES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 277100 0 0 0 0 0 0 0 0 0 GPRESSURE: 277100 0 0 0 0 0 0 0 0 0 PRESSAVG: 277100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277100 0 0 0 0 0 0 0 0 0 ENERGY: 277100 1767.2878 3315.3233 3497.1494 731.5531 -35.1087 -1070.4202 0.0000 25196.3582 4891.0491 38293.1920 298.7725 33402.1429 38332.2641 299.5375 PRESSURE: 277200 0 0 0 0 0 0 0 0 0 GPRESSURE: 277200 0 0 0 0 0 0 0 0 0 PRESSAVG: 277200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277200 0 0 0 0 0 0 0 0 0 ENERGY: 277200 1776.7869 3349.6136 3521.2193 714.4035 -35.3689 -1117.8797 0.0000 25193.1040 4879.5997 38281.4785 298.0731 33401.8788 38320.8477 299.8276 PRESSURE: 277300 0 0 0 0 0 0 0 0 0 GPRESSURE: 277300 0 0 0 0 0 0 0 0 0 PRESSAVG: 277300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277300 0 0 0 0 0 0 0 0 0 ENERGY: 277300 1781.6658 3293.2556 3502.6537 720.5819 -36.1177 -1095.5221 0.0000 25226.2084 4863.8994 38256.6251 297.1140 33392.7256 38299.3982 299.5407 PRESSURE: 277400 0 0 0 0 0 0 0 0 0 GPRESSURE: 277400 0 0 0 0 0 0 0 0 0 PRESSAVG: 277400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277400 0 0 0 0 0 0 0 0 0 ENERGY: 277400 1720.0649 3332.3670 3485.5345 720.9790 -35.5691 -1071.6125 0.0000 25213.4640 4903.3482 38268.5761 299.5238 33365.2279 38306.8923 299.3687 PRESSURE: 277500 0 0 0 0 0 0 0 0 0 GPRESSURE: 277500 0 0 0 0 0 0 0 0 0 PRESSAVG: 277500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277500 0 0 0 0 0 0 0 0 0 ENERGY: 277500 1776.3921 3265.4124 3498.3245 683.6787 -35.7275 -1044.2402 0.0000 25209.7657 4895.6108 38249.2165 299.0512 33353.6058 38290.6046 298.5532 PRESSURE: 277600 0 0 0 0 0 0 0 0 0 GPRESSURE: 277600 0 0 0 0 0 0 0 0 0 PRESSAVG: 277600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277600 0 0 0 0 0 0 0 0 0 ENERGY: 277600 1780.8009 3327.0273 3512.4885 717.5703 -35.4405 -1062.4221 0.0000 25180.6409 4817.5554 38238.2208 294.2831 33420.6654 38279.1967 298.2948 PRESSURE: 277700 0 0 0 0 0 0 0 0 0 GPRESSURE: 277700 0 0 0 0 0 0 0 0 0 PRESSAVG: 277700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277700 0 0 0 0 0 0 0 0 0 ENERGY: 277700 1678.3176 3303.6378 3485.8801 737.4259 -36.2860 -1028.3028 0.0000 25158.0596 4897.2876 38196.0198 299.1536 33298.7322 38236.0985 298.2439 PRESSURE: 277800 0 0 0 0 0 0 0 0 0 GPRESSURE: 277800 0 0 0 0 0 0 0 0 0 PRESSAVG: 277800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277800 0 0 0 0 0 0 0 0 0 ENERGY: 277800 1749.8729 3398.2052 3515.2076 687.9408 -34.7140 -1046.0091 0.0000 25170.7888 4880.0137 38321.3058 298.0984 33441.2921 38362.3260 298.7230 PRESSURE: 277900 0 0 0 0 0 0 0 0 0 GPRESSURE: 277900 0 0 0 0 0 0 0 0 0 PRESSAVG: 277900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 277900 0 0 0 0 0 0 0 0 0 ENERGY: 277900 1715.1170 3337.7729 3507.2894 725.5014 -35.4597 -1090.4072 0.0000 25215.3578 4887.7532 38262.9248 298.5712 33375.1716 38305.7385 299.6358 PRESSURE: 278000 0 0 0 0 0 0 0 0 0 GPRESSURE: 278000 0 0 0 0 0 0 0 0 0 PRESSAVG: 278000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278000 0 0 0 0 0 0 0 0 0 TIMING: 278000 CPU: 3585.68, 0.0128408/step Wall: 3611.68, 0.0129376/step, 0.805008 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 278000 1731.9263 3318.2426 3479.8271 711.6386 -34.9199 -1091.2252 0.0000 25225.2027 4902.1316 38242.8239 299.4495 33340.6923 38283.5958 297.8272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 278000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 278000 WRITING COORDINATES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 278100 0 0 0 0 0 0 0 0 0 GPRESSURE: 278100 0 0 0 0 0 0 0 0 0 PRESSAVG: 278100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278100 0 0 0 0 0 0 0 0 0 ENERGY: 278100 1779.2987 3271.0302 3487.2811 717.0124 -34.0215 -1101.3588 0.0000 25225.2208 4901.2720 38245.7350 299.3970 33344.4630 38285.4771 299.0899 PRESSURE: 278200 0 0 0 0 0 0 0 0 0 GPRESSURE: 278200 0 0 0 0 0 0 0 0 0 PRESSAVG: 278200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278200 0 0 0 0 0 0 0 0 0 ENERGY: 278200 1767.6706 3247.3130 3473.9342 731.4360 -35.0484 -1083.9955 0.0000 25223.6979 4824.2356 38149.2434 294.6912 33325.0078 38186.1859 297.2744 PRESSURE: 278300 0 0 0 0 0 0 0 0 0 GPRESSURE: 278300 0 0 0 0 0 0 0 0 0 PRESSAVG: 278300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278300 0 0 0 0 0 0 0 0 0 ENERGY: 278300 1706.3501 3309.1250 3460.9537 734.3932 -36.2848 -1130.1634 0.0000 25233.1184 4869.8047 38147.2968 297.4748 33277.4922 38183.9359 296.0786 PRESSURE: 278400 0 0 0 0 0 0 0 0 0 GPRESSURE: 278400 0 0 0 0 0 0 0 0 0 PRESSAVG: 278400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278400 0 0 0 0 0 0 0 0 0 ENERGY: 278400 1726.4842 3290.9363 3487.7674 703.4214 -36.3792 -1058.8082 0.0000 25207.9387 4856.7628 38178.1234 296.6781 33321.3606 38216.7807 295.1846 PRESSURE: 278500 0 0 0 0 0 0 0 0 0 GPRESSURE: 278500 0 0 0 0 0 0 0 0 0 PRESSAVG: 278500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278500 0 0 0 0 0 0 0 0 0 ENERGY: 278500 1730.1629 3296.8378 3514.8529 715.9752 -35.7613 -1067.1987 0.0000 25223.6562 4812.5062 38191.0312 293.9747 33378.5249 38228.6478 296.1038 PRESSURE: 278600 0 0 0 0 0 0 0 0 0 GPRESSURE: 278600 0 0 0 0 0 0 0 0 0 PRESSAVG: 278600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278600 0 0 0 0 0 0 0 0 0 ENERGY: 278600 1756.6930 3276.0391 3482.6891 725.9619 -36.9420 -1073.0207 0.0000 25228.5131 4842.3049 38202.2384 295.7949 33359.9335 38237.9476 296.9772 PRESSURE: 278700 0 0 0 0 0 0 0 0 0 GPRESSURE: 278700 0 0 0 0 0 0 0 0 0 PRESSAVG: 278700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278700 0 0 0 0 0 0 0 0 0 ENERGY: 278700 1749.9115 3359.9895 3508.3279 737.8372 -37.6200 -1099.8724 0.0000 25229.3569 4779.1721 38227.1027 291.9384 33447.9306 38267.7482 296.5670 PRESSURE: 278800 0 0 0 0 0 0 0 0 0 GPRESSURE: 278800 0 0 0 0 0 0 0 0 0 PRESSAVG: 278800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278800 0 0 0 0 0 0 0 0 0 ENERGY: 278800 1731.0217 3262.9919 3504.0300 679.8784 -36.5932 -1081.8455 0.0000 25213.8755 4934.6862 38208.0451 301.4381 33273.3588 38250.7342 297.0916 PRESSURE: 278900 0 0 0 0 0 0 0 0 0 GPRESSURE: 278900 0 0 0 0 0 0 0 0 0 PRESSAVG: 278900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 278900 0 0 0 0 0 0 0 0 0 ENERGY: 278900 1721.4863 3313.9826 3476.2098 719.7728 -36.7286 -1070.5342 0.0000 25191.0533 4886.3774 38201.6194 298.4871 33315.2420 38242.2811 297.0885 PRESSURE: 279000 0 0 0 0 0 0 0 0 0 GPRESSURE: 279000 0 0 0 0 0 0 0 0 0 PRESSAVG: 279000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279000 0 0 0 0 0 0 0 0 0 TIMING: 279000 CPU: 3598.53, 0.0128559/step Wall: 3624.63, 0.0129536/step, 0.802402 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 279000 1748.8873 3284.9525 3492.2035 716.1406 -36.7420 -1070.1181 0.0000 25192.9214 4907.5693 38235.8145 299.7816 33328.2452 38276.4876 297.1246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 279000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 279000 WRITING COORDINATES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 279100 0 0 0 0 0 0 0 0 0 GPRESSURE: 279100 0 0 0 0 0 0 0 0 0 PRESSAVG: 279100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279100 0 0 0 0 0 0 0 0 0 ENERGY: 279100 1753.1897 3323.0783 3466.3350 709.2658 -37.3287 -1086.1404 0.0000 25213.4045 4912.1033 38253.9075 300.0586 33341.8042 38292.5622 298.3090 PRESSURE: 279200 0 0 0 0 0 0 0 0 0 GPRESSURE: 279200 0 0 0 0 0 0 0 0 0 PRESSAVG: 279200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279200 0 0 0 0 0 0 0 0 0 ENERGY: 279200 1714.8584 3352.6717 3497.9836 705.6115 -37.3133 -1100.2929 0.0000 25215.8656 4913.3979 38262.7825 300.1377 33349.3846 38300.5344 299.5034 PRESSURE: 279300 0 0 0 0 0 0 0 0 0 GPRESSURE: 279300 0 0 0 0 0 0 0 0 0 PRESSAVG: 279300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279300 0 0 0 0 0 0 0 0 0 ENERGY: 279300 1751.1466 3293.1663 3545.5892 702.7555 -37.4759 -1111.2955 0.0000 25220.4717 4927.2703 38291.6282 300.9851 33364.3579 38337.4506 299.9314 PRESSURE: 279400 0 0 0 0 0 0 0 0 0 GPRESSURE: 279400 0 0 0 0 0 0 0 0 0 PRESSAVG: 279400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279400 0 0 0 0 0 0 0 0 0 ENERGY: 279400 1777.3879 3318.9992 3512.0439 749.4452 -38.0281 -1120.3148 0.0000 25218.9697 4884.7758 38303.2789 298.3893 33418.5031 38345.1272 298.9645 PRESSURE: 279500 0 0 0 0 0 0 0 0 0 GPRESSURE: 279500 0 0 0 0 0 0 0 0 0 PRESSAVG: 279500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279500 0 0 0 0 0 0 0 0 0 ENERGY: 279500 1713.2289 3295.3142 3507.5298 713.9001 -36.9326 -1078.2458 0.0000 25216.4877 4876.8942 38208.1765 297.9078 33331.2823 38247.9161 300.0590 PRESSURE: 279600 0 0 0 0 0 0 0 0 0 GPRESSURE: 279600 0 0 0 0 0 0 0 0 0 PRESSAVG: 279600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279600 0 0 0 0 0 0 0 0 0 ENERGY: 279600 1742.9480 3265.3104 3529.2509 726.3641 -37.0186 -1097.5003 0.0000 25216.6384 4931.5775 38277.5704 301.2482 33345.9929 38319.5222 298.4619 PRESSURE: 279700 0 0 0 0 0 0 0 0 0 GPRESSURE: 279700 0 0 0 0 0 0 0 0 0 PRESSAVG: 279700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279700 0 0 0 0 0 0 0 0 0 ENERGY: 279700 1736.7334 3292.2788 3511.4805 692.4276 -36.8267 -1096.4218 0.0000 25233.0586 4969.1367 38301.8672 303.5425 33332.7305 38341.5938 299.7979 PRESSURE: 279800 0 0 0 0 0 0 0 0 0 GPRESSURE: 279800 0 0 0 0 0 0 0 0 0 PRESSAVG: 279800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279800 0 0 0 0 0 0 0 0 0 ENERGY: 279800 1733.0093 3321.7851 3477.4947 725.3109 -35.8602 -1084.3545 0.0000 25233.8772 4869.4573 38240.7198 297.4536 33371.2625 38280.0533 300.2655 PRESSURE: 279900 0 0 0 0 0 0 0 0 0 GPRESSURE: 279900 0 0 0 0 0 0 0 0 0 PRESSAVG: 279900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 279900 0 0 0 0 0 0 0 0 0 ENERGY: 279900 1765.2537 3283.9129 3476.8269 712.0001 -35.9705 -1107.0986 0.0000 25228.0113 4856.6870 38179.6228 296.6735 33322.9358 38217.7642 297.1446 PRESSURE: 280000 0 0 0 0 0 0 0 0 0 GPRESSURE: 280000 0 0 0 0 0 0 0 0 0 PRESSAVG: 280000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280000 0 0 0 0 0 0 0 0 0 TIMING: 280000 CPU: 3611.36, 0.0128303/step Wall: 3637.55, 0.0129249/step, 0.797034 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280000 1743.4148 3377.5311 3470.5389 687.4230 -34.6372 -1088.9688 0.0000 25226.6094 4831.0925 38213.0036 295.1100 33381.9112 38248.1651 298.1883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 280100 0 0 0 0 0 0 0 0 0 GPRESSURE: 280100 0 0 0 0 0 0 0 0 0 PRESSAVG: 280100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280100 0 0 0 0 0 0 0 0 0 ENERGY: 280100 1734.7352 3327.2340 3489.1193 733.5586 -35.3154 -1056.0468 0.0000 25205.3379 4888.2271 38286.8499 298.6001 33398.6228 38324.2638 299.3045 PRESSURE: 280200 0 0 0 0 0 0 0 0 0 GPRESSURE: 280200 0 0 0 0 0 0 0 0 0 PRESSAVG: 280200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280200 0 0 0 0 0 0 0 0 0 ENERGY: 280200 1780.9531 3384.0167 3485.8103 702.7859 -35.0988 -1115.8087 0.0000 25250.2205 4868.6984 38321.5775 297.4072 33452.8791 38357.9288 300.2312 LDB: ============= START OF LOAD BALANCING ============== 3641.52 LDB: ============== END OF LOAD BALANCING =============== 3641.52 LDB: =============== DONE WITH MIGRATION ================ 3641.52 PRESSURE: 280300 0 0 0 0 0 0 0 0 0 GPRESSURE: 280300 0 0 0 0 0 0 0 0 0 PRESSAVG: 280300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280300 0 0 0 0 0 0 0 0 0 ENERGY: 280300 1764.9777 3289.5874 3455.3803 706.2670 -35.9874 -1072.2172 0.0000 25230.5994 4933.0697 38271.6770 301.3394 33338.6073 38311.4594 300.9602 LDB: ============= START OF LOAD BALANCING ============== 3642.83 LDB: ============== END OF LOAD BALANCING =============== 3642.83 LDB: =============== DONE WITH MIGRATION ================ 3642.83 PRESSURE: 280400 0 0 0 0 0 0 0 0 0 GPRESSURE: 280400 0 0 0 0 0 0 0 0 0 PRESSAVG: 280400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280400 0 0 0 0 0 0 0 0 0 ENERGY: 280400 1783.4638 3346.2718 3499.6776 711.8942 -36.4426 -1117.7938 0.0000 25220.0674 4866.4053 38273.5436 297.2671 33407.1384 38315.4730 298.7445 PRESSURE: 280500 0 0 0 0 0 0 0 0 0 GPRESSURE: 280500 0 0 0 0 0 0 0 0 0 PRESSAVG: 280500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280500 0 0 0 0 0 0 0 0 0 ENERGY: 280500 1747.2503 3250.7074 3518.0077 716.5588 -36.9701 -1048.8931 0.0000 25211.1812 4906.7691 38264.6113 299.7328 33357.8422 38303.9671 300.1889 PRESSURE: 280600 0 0 0 0 0 0 0 0 0 GPRESSURE: 280600 0 0 0 0 0 0 0 0 0 PRESSAVG: 280600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280600 0 0 0 0 0 0 0 0 0 ENERGY: 280600 1760.9384 3327.9471 3535.8443 721.9020 -36.7839 -1090.8227 0.0000 25217.1263 4824.4482 38260.5997 294.7041 33436.1515 38300.3933 300.3383 PRESSURE: 280700 0 0 0 0 0 0 0 0 0 GPRESSURE: 280700 0 0 0 0 0 0 0 0 0 PRESSAVG: 280700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280700 0 0 0 0 0 0 0 0 0 ENERGY: 280700 1781.1133 3302.9254 3494.3210 722.8898 -35.9227 -1089.1780 0.0000 25201.3364 4830.6257 38208.1109 295.0815 33377.4852 38251.4318 297.8618 PRESSURE: 280800 0 0 0 0 0 0 0 0 0 GPRESSURE: 280800 0 0 0 0 0 0 0 0 0 PRESSAVG: 280800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280800 0 0 0 0 0 0 0 0 0 ENERGY: 280800 1726.5925 3348.1369 3476.6295 749.8841 -36.7091 -1082.6732 0.0000 25203.2337 4887.9152 38273.0097 298.5811 33385.0945 38311.4612 298.1451 PRESSURE: 280900 0 0 0 0 0 0 0 0 0 GPRESSURE: 280900 0 0 0 0 0 0 0 0 0 PRESSAVG: 280900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280900 0 0 0 0 0 0 0 0 0 ENERGY: 280900 1747.3193 3298.2197 3496.8199 741.6929 -35.9197 -1068.0023 0.0000 25213.4170 4869.7450 38263.2918 297.4711 33393.5468 38302.4831 299.6360 PRESSURE: 281000 0 0 0 0 0 0 0 0 0 GPRESSURE: 281000 0 0 0 0 0 0 0 0 0 PRESSAVG: 281000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281000 0 0 0 0 0 0 0 0 0 TIMING: 281000 CPU: 3624.24, 0.0128727/step Wall: 3650.52, 0.0129694/step, 0.796179 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 281000 1800.7978 3314.8600 3494.5004 682.3427 -36.2850 -1070.7733 0.0000 25205.7719 4834.7902 38226.0047 295.3359 33391.2145 38269.5762 297.4093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 281000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 281000 WRITING COORDINATES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 281100 0 0 0 0 0 0 0 0 0 GPRESSURE: 281100 0 0 0 0 0 0 0 0 0 PRESSAVG: 281100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281100 0 0 0 0 0 0 0 0 0 ENERGY: 281100 1825.6620 3326.0251 3456.9453 693.5585 -37.1759 -1097.8549 0.0000 25178.5036 4878.0583 38223.7220 297.9789 33345.6637 38262.2071 297.1348 PRESSURE: 281200 0 0 0 0 0 0 0 0 0 GPRESSURE: 281200 0 0 0 0 0 0 0 0 0 PRESSAVG: 281200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281200 0 0 0 0 0 0 0 0 0 ENERGY: 281200 1763.4705 3272.9811 3519.8547 711.8661 -38.3039 -1052.1393 0.0000 25193.2933 4861.8399 38232.8623 296.9882 33371.0224 38274.1152 298.0262 PRESSURE: 281300 0 0 0 0 0 0 0 0 0 GPRESSURE: 281300 0 0 0 0 0 0 0 0 0 PRESSAVG: 281300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281300 0 0 0 0 0 0 0 0 0 ENERGY: 281300 1745.1995 3319.6023 3463.2180 723.4559 -36.3733 -1112.8516 0.0000 25196.2219 4893.8111 38192.2838 298.9412 33298.4726 38230.7911 296.2068 PRESSURE: 281400 0 0 0 0 0 0 0 0 0 GPRESSURE: 281400 0 0 0 0 0 0 0 0 0 PRESSAVG: 281400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281400 0 0 0 0 0 0 0 0 0 ENERGY: 281400 1736.7550 3309.1157 3504.6514 702.2595 -36.9652 -1051.9187 0.0000 25182.8147 4854.6004 38201.3126 296.5460 33346.7123 38242.1616 296.9938 PRESSURE: 281500 0 0 0 0 0 0 0 0 0 GPRESSURE: 281500 0 0 0 0 0 0 0 0 0 PRESSAVG: 281500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281500 0 0 0 0 0 0 0 0 0 ENERGY: 281500 1741.1405 3361.5685 3516.0014 721.7539 -37.5136 -1090.5392 0.0000 25167.1797 4937.8874 38317.4786 301.6336 33379.5912 38356.7823 298.6018 PRESSURE: 281600 0 0 0 0 0 0 0 0 0 GPRESSURE: 281600 0 0 0 0 0 0 0 0 0 PRESSAVG: 281600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281600 0 0 0 0 0 0 0 0 0 ENERGY: 281600 1768.5651 3366.2460 3476.6944 685.0996 -36.4712 -1081.3451 0.0000 25150.5002 4945.9990 38275.2880 302.1291 33329.2890 38322.4472 300.7896 PRESSURE: 281700 0 0 0 0 0 0 0 0 0 GPRESSURE: 281700 0 0 0 0 0 0 0 0 0 PRESSAVG: 281700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281700 0 0 0 0 0 0 0 0 0 ENERGY: 281700 1737.0703 3303.4570 3514.5404 706.2623 -35.6676 -1050.5323 0.0000 25145.9899 4979.7250 38300.8451 304.1893 33321.1201 38345.1943 300.5350 PRESSURE: 281800 0 0 0 0 0 0 0 0 0 GPRESSURE: 281800 0 0 0 0 0 0 0 0 0 PRESSAVG: 281800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281800 0 0 0 0 0 0 0 0 0 ENERGY: 281800 1794.7490 3437.0212 3487.9666 706.8407 -35.9348 -1128.5743 0.0000 25189.3043 4887.1838 38338.5564 298.5364 33451.3726 38378.7222 301.9396 PRESSURE: 281900 0 0 0 0 0 0 0 0 0 GPRESSURE: 281900 0 0 0 0 0 0 0 0 0 PRESSAVG: 281900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 281900 0 0 0 0 0 0 0 0 0 ENERGY: 281900 1743.1110 3369.0110 3470.3264 755.5536 -36.8631 -1061.0162 0.0000 25169.6782 4887.4156 38297.2165 298.5505 33409.8009 38340.2246 301.9477 PRESSURE: 282000 0 0 0 0 0 0 0 0 0 GPRESSURE: 282000 0 0 0 0 0 0 0 0 0 PRESSAVG: 282000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282000 0 0 0 0 0 0 0 0 0 TIMING: 282000 CPU: 3637.09, 0.0128596/step Wall: 3663.48, 0.0129602/step, 0.792013 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 282000 1707.8204 3349.9725 3486.2522 709.3485 -36.3541 -1061.2125 0.0000 25206.1311 4931.3954 38293.3534 301.2371 33361.9581 38336.1489 301.2589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 282000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 282000 WRITING COORDINATES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 282100 0 0 0 0 0 0 0 0 0 GPRESSURE: 282100 0 0 0 0 0 0 0 0 0 PRESSAVG: 282100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282100 0 0 0 0 0 0 0 0 0 ENERGY: 282100 1781.4261 3461.5419 3479.5576 706.3434 -36.7834 -1122.3283 0.0000 25209.5402 4834.8972 38314.1946 295.3424 33479.2974 38350.9192 300.7134 PRESSURE: 282200 0 0 0 0 0 0 0 0 0 GPRESSURE: 282200 0 0 0 0 0 0 0 0 0 PRESSAVG: 282200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282200 0 0 0 0 0 0 0 0 0 ENERGY: 282200 1742.4683 3363.3961 3495.4686 703.6633 -36.4745 -1044.4575 0.0000 25205.5794 4889.0357 38318.6794 298.6495 33429.6437 38360.6061 299.1400 PRESSURE: 282300 0 0 0 0 0 0 0 0 0 GPRESSURE: 282300 0 0 0 0 0 0 0 0 0 PRESSAVG: 282300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282300 0 0 0 0 0 0 0 0 0 ENERGY: 282300 1724.9714 3348.5955 3510.7740 707.2184 -37.6333 -1114.0848 0.0000 25198.6227 5027.1446 38365.6086 307.0860 33338.4640 38406.5299 301.6892 PRESSURE: 282400 0 0 0 0 0 0 0 0 0 GPRESSURE: 282400 0 0 0 0 0 0 0 0 0 PRESSAVG: 282400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282400 0 0 0 0 0 0 0 0 0 ENERGY: 282400 1774.6776 3384.0917 3509.9600 716.9042 -37.5604 -1063.3877 0.0000 25202.9418 4893.3269 38380.9540 298.9116 33487.6270 38418.8138 302.7490 PRESSURE: 282500 0 0 0 0 0 0 0 0 0 GPRESSURE: 282500 0 0 0 0 0 0 0 0 0 PRESSAVG: 282500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282500 0 0 0 0 0 0 0 0 0 ENERGY: 282500 1793.9032 3318.8307 3457.2973 739.8106 -37.4398 -1075.3242 0.0000 25194.0898 4956.2666 38347.4342 302.7563 33391.1676 38392.6661 301.7479 PRESSURE: 282600 0 0 0 0 0 0 0 0 0 GPRESSURE: 282600 0 0 0 0 0 0 0 0 0 PRESSAVG: 282600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282600 0 0 0 0 0 0 0 0 0 ENERGY: 282600 1743.2819 3333.6756 3499.3320 725.6689 -36.8889 -1119.5505 0.0000 25226.4245 4956.6574 38328.6010 302.7802 33371.9435 38374.3058 302.5820 PRESSURE: 282700 0 0 0 0 0 0 0 0 0 GPRESSURE: 282700 0 0 0 0 0 0 0 0 0 PRESSAVG: 282700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282700 0 0 0 0 0 0 0 0 0 ENERGY: 282700 1788.8647 3331.7512 3506.4961 703.4740 -35.9984 -1107.2411 0.0000 25228.4674 4887.9975 38303.8114 298.5861 33415.8139 38342.7779 300.2366 PRESSURE: 282800 0 0 0 0 0 0 0 0 0 GPRESSURE: 282800 0 0 0 0 0 0 0 0 0 PRESSAVG: 282800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282800 0 0 0 0 0 0 0 0 0 ENERGY: 282800 1771.2393 3328.0642 3465.0758 723.9426 -36.0034 -1100.5657 0.0000 25212.6501 4927.5771 38291.9801 301.0038 33364.4030 38336.9652 299.6995 PRESSURE: 282900 0 0 0 0 0 0 0 0 0 GPRESSURE: 282900 0 0 0 0 0 0 0 0 0 PRESSAVG: 282900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 282900 0 0 0 0 0 0 0 0 0 ENERGY: 282900 1744.4857 3386.5532 3489.8220 669.0934 -36.5924 -1114.1323 0.0000 25204.8251 4912.3302 38256.3850 300.0725 33344.0548 38299.4085 300.2117 PRESSURE: 283000 0 0 0 0 0 0 0 0 0 GPRESSURE: 283000 0 0 0 0 0 0 0 0 0 PRESSAVG: 283000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283000 0 0 0 0 0 0 0 0 0 TIMING: 283000 CPU: 3649.94, 0.0128427/step Wall: 3676.43, 0.0129478/step, 0.787657 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 283000 1785.1424 3363.9674 3474.0116 697.3379 -36.3504 -1098.6492 0.0000 25185.0368 4872.4014 38242.8978 297.6334 33370.4964 38279.3784 298.2308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 283000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 283000 WRITING COORDINATES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 283100 0 0 0 0 0 0 0 0 0 GPRESSURE: 283100 0 0 0 0 0 0 0 0 0 PRESSAVG: 283100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283100 0 0 0 0 0 0 0 0 0 ENERGY: 283100 1757.8867 3329.7437 3483.9807 713.3174 -35.9938 -1087.5986 0.0000 25182.8135 4938.2141 38282.3637 301.6536 33344.1497 38322.7137 298.2151 PRESSURE: 283200 0 0 0 0 0 0 0 0 0 GPRESSURE: 283200 0 0 0 0 0 0 0 0 0 PRESSAVG: 283200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283200 0 0 0 0 0 0 0 0 0 ENERGY: 283200 1804.1931 3377.1259 3473.4577 707.6734 -36.3982 -1125.8489 0.0000 25193.6269 4934.4140 38328.2439 301.4215 33393.8299 38368.9967 301.2632 PRESSURE: 283300 0 0 0 0 0 0 0 0 0 GPRESSURE: 283300 0 0 0 0 0 0 0 0 0 PRESSAVG: 283300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283300 0 0 0 0 0 0 0 0 0 ENERGY: 283300 1727.3841 3305.7474 3481.2965 750.8660 -35.2938 -1067.0929 0.0000 25196.9529 4917.3173 38277.1776 300.3771 33359.8603 38321.1263 299.9334 PRESSURE: 283400 0 0 0 0 0 0 0 0 0 GPRESSURE: 283400 0 0 0 0 0 0 0 0 0 PRESSAVG: 283400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283400 0 0 0 0 0 0 0 0 0 ENERGY: 283400 1786.3518 3274.8526 3481.3493 707.4984 -34.8479 -1048.2728 0.0000 25197.0240 4954.4329 38318.3883 302.6443 33363.9553 38359.3477 299.5096 PRESSURE: 283500 0 0 0 0 0 0 0 0 0 GPRESSURE: 283500 0 0 0 0 0 0 0 0 0 PRESSAVG: 283500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283500 0 0 0 0 0 0 0 0 0 ENERGY: 283500 1773.8509 3329.7006 3497.3104 710.2489 -35.2555 -1086.8272 0.0000 25223.9407 4907.3753 38320.3441 299.7698 33412.9688 38356.5245 300.3982 PRESSURE: 283600 0 0 0 0 0 0 0 0 0 GPRESSURE: 283600 0 0 0 0 0 0 0 0 0 PRESSAVG: 283600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283600 0 0 0 0 0 0 0 0 0 ENERGY: 283600 1770.5197 3332.8074 3460.0524 736.9856 -35.9851 -1060.5681 0.0000 25210.2064 4984.0746 38398.0928 304.4550 33414.0182 38435.4840 301.1706 PRESSURE: 283700 0 0 0 0 0 0 0 0 0 GPRESSURE: 283700 0 0 0 0 0 0 0 0 0 PRESSAVG: 283700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283700 0 0 0 0 0 0 0 0 0 ENERGY: 283700 1789.0800 3341.6261 3526.4099 734.5620 -36.2459 -1058.6912 0.0000 25212.4376 4886.2280 38395.4065 298.4780 33509.1785 38436.8763 303.1236 PRESSURE: 283800 0 0 0 0 0 0 0 0 0 GPRESSURE: 283800 0 0 0 0 0 0 0 0 0 PRESSAVG: 283800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283800 0 0 0 0 0 0 0 0 0 ENERGY: 283800 1844.2590 3263.6945 3509.3539 728.3839 -37.5525 -1081.3880 0.0000 25209.8354 4852.0748 38288.6610 296.3917 33436.5862 38332.8041 301.1710 PRESSURE: 283900 0 0 0 0 0 0 0 0 0 GPRESSURE: 283900 0 0 0 0 0 0 0 0 0 PRESSAVG: 283900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 283900 0 0 0 0 0 0 0 0 0 ENERGY: 283900 1739.5456 3311.4882 3532.7689 718.6697 -37.5231 -1065.1701 0.0000 25208.7898 4927.8516 38336.4205 301.0206 33408.5689 38382.3829 300.5321 PRESSURE: 284000 0 0 0 0 0 0 0 0 0 GPRESSURE: 284000 0 0 0 0 0 0 0 0 0 PRESSAVG: 284000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284000 0 0 0 0 0 0 0 0 0 TIMING: 284000 CPU: 3662.78, 0.0128426/step Wall: 3689.37, 0.012939/step, 0.783526 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 284000 1743.2539 3362.8153 3495.4709 701.9064 -36.4209 -1087.9326 0.0000 25216.5171 4881.8154 38277.4254 298.2085 33395.6100 38318.4935 298.6593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 284000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 284000 WRITING COORDINATES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 284100 0 0 0 0 0 0 0 0 0 GPRESSURE: 284100 0 0 0 0 0 0 0 0 0 PRESSAVG: 284100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284100 0 0 0 0 0 0 0 0 0 ENERGY: 284100 1775.7354 3302.8729 3516.1498 704.7815 -36.5675 -1071.4872 0.0000 25196.5960 4827.3512 38215.4321 294.8815 33388.0809 38254.8555 298.8994 PRESSURE: 284200 0 0 0 0 0 0 0 0 0 GPRESSURE: 284200 0 0 0 0 0 0 0 0 0 PRESSAVG: 284200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284200 0 0 0 0 0 0 0 0 0 ENERGY: 284200 1760.4171 3315.8665 3478.4153 705.4612 -37.2087 -1089.1511 0.0000 25191.0593 4845.0314 38169.8910 295.9615 33324.8596 38212.3315 297.7177 LDB: ============= START OF LOAD BALANCING ============== 3693.33 LDB: ============== END OF LOAD BALANCING =============== 3693.33 LDB: =============== DONE WITH MIGRATION ================ 3693.33 PRESSURE: 284300 0 0 0 0 0 0 0 0 0 GPRESSURE: 284300 0 0 0 0 0 0 0 0 0 PRESSAVG: 284300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284300 0 0 0 0 0 0 0 0 0 ENERGY: 284300 1753.4735 3294.4075 3447.9276 697.9448 -36.5987 -1065.6186 0.0000 25213.1141 4780.4746 38085.1248 292.0180 33304.6502 38121.6933 295.6611 LDB: ============= START OF LOAD BALANCING ============== 3694.65 LDB: ============== END OF LOAD BALANCING =============== 3694.65 LDB: =============== DONE WITH MIGRATION ================ 3694.65 PRESSURE: 284400 0 0 0 0 0 0 0 0 0 GPRESSURE: 284400 0 0 0 0 0 0 0 0 0 PRESSAVG: 284400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284400 0 0 0 0 0 0 0 0 0 ENERGY: 284400 1748.4478 3334.0131 3464.7725 693.0176 -36.5809 -1115.4864 0.0000 25209.0570 4812.4796 38109.7203 293.9730 33297.2407 38153.1870 292.9469 PRESSURE: 284500 0 0 0 0 0 0 0 0 0 GPRESSURE: 284500 0 0 0 0 0 0 0 0 0 PRESSAVG: 284500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284500 0 0 0 0 0 0 0 0 0 ENERGY: 284500 1737.5807 3271.7288 3468.7139 732.2352 -36.7871 -1051.7852 0.0000 25199.5844 4823.3270 38144.5977 294.6357 33321.2706 38175.5610 295.0734 PRESSURE: 284600 0 0 0 0 0 0 0 0 0 GPRESSURE: 284600 0 0 0 0 0 0 0 0 0 PRESSAVG: 284600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284600 0 0 0 0 0 0 0 0 0 ENERGY: 284600 1742.3859 3333.8618 3458.1812 739.0881 -37.6730 -1104.3823 0.0000 25214.6606 4896.6152 38242.7374 299.1125 33346.1222 38282.5841 297.6784 PRESSURE: 284700 0 0 0 0 0 0 0 0 0 GPRESSURE: 284700 0 0 0 0 0 0 0 0 0 PRESSAVG: 284700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284700 0 0 0 0 0 0 0 0 0 ENERGY: 284700 1738.9526 3350.7240 3505.6510 725.2425 -37.3391 -1088.5689 0.0000 25195.1113 4870.1035 38259.8770 297.4930 33389.7735 38299.6082 299.8493 PRESSURE: 284800 0 0 0 0 0 0 0 0 0 GPRESSURE: 284800 0 0 0 0 0 0 0 0 0 PRESSAVG: 284800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284800 0 0 0 0 0 0 0 0 0 ENERGY: 284800 1750.1835 3349.3281 3499.8776 692.3823 -37.9578 -1072.4317 0.0000 25179.3487 4905.5988 38266.3294 299.6613 33360.7306 38305.1372 299.7818 PRESSURE: 284900 0 0 0 0 0 0 0 0 0 GPRESSURE: 284900 0 0 0 0 0 0 0 0 0 PRESSAVG: 284900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 284900 0 0 0 0 0 0 0 0 0 ENERGY: 284900 1742.2437 3268.7271 3454.9566 746.8893 -37.5493 -1058.4524 0.0000 25213.2770 5013.2834 38343.3753 306.2393 33330.0919 38385.5018 301.2704 PRESSURE: 285000 0 0 0 0 0 0 0 0 0 GPRESSURE: 285000 0 0 0 0 0 0 0 0 0 PRESSAVG: 285000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285000 0 0 0 0 0 0 0 0 0 TIMING: 285000 CPU: 3675.66, 0.0128763/step Wall: 3702.35, 0.0129754/step, 0.782128 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 285000 1782.1530 3259.8665 3525.4808 717.2263 -37.8848 -1091.2157 0.0000 25211.9107 4973.3055 38340.8422 303.7972 33367.5368 38383.3954 301.6563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 285100 0 0 0 0 0 0 0 0 0 GPRESSURE: 285100 0 0 0 0 0 0 0 0 0 PRESSAVG: 285100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285100 0 0 0 0 0 0 0 0 0 ENERGY: 285100 1775.8371 3324.4379 3518.4711 723.8895 -38.3307 -1097.3184 0.0000 25194.4371 4924.2287 38325.6522 300.7993 33401.4235 38364.7249 301.2113 PRESSURE: 285200 0 0 0 0 0 0 0 0 0 GPRESSURE: 285200 0 0 0 0 0 0 0 0 0 PRESSAVG: 285200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285200 0 0 0 0 0 0 0 0 0 ENERGY: 285200 1811.4820 3329.1099 3517.8340 725.2811 -36.1969 -1062.4247 0.0000 25177.7034 4874.3850 38337.1738 297.7546 33462.7888 38372.1857 301.2341 PRESSURE: 285300 0 0 0 0 0 0 0 0 0 GPRESSURE: 285300 0 0 0 0 0 0 0 0 0 PRESSAVG: 285300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285300 0 0 0 0 0 0 0 0 0 ENERGY: 285300 1755.4463 3322.6759 3523.8088 678.7412 -36.7992 -1040.3539 0.0000 25200.8192 4896.3886 38300.7269 299.0987 33404.3383 38344.5197 301.3290 PRESSURE: 285400 0 0 0 0 0 0 0 0 0 GPRESSURE: 285400 0 0 0 0 0 0 0 0 0 PRESSAVG: 285400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285400 0 0 0 0 0 0 0 0 0 ENERGY: 285400 1753.5702 3352.8241 3464.0689 722.1843 -37.2605 -1104.2892 0.0000 25196.3384 4898.6766 38246.1128 299.2384 33347.4362 38287.4785 299.8583 PRESSURE: 285500 0 0 0 0 0 0 0 0 0 GPRESSURE: 285500 0 0 0 0 0 0 0 0 0 PRESSAVG: 285500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285500 0 0 0 0 0 0 0 0 0 ENERGY: 285500 1764.3236 3352.2661 3493.8463 692.9316 -37.5664 -1036.3977 0.0000 25204.4816 4842.8428 38276.7279 295.8278 33433.8851 38316.9438 298.8086 PRESSURE: 285600 0 0 0 0 0 0 0 0 0 GPRESSURE: 285600 0 0 0 0 0 0 0 0 0 PRESSAVG: 285600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285600 0 0 0 0 0 0 0 0 0 ENERGY: 285600 1742.4144 3336.8615 3498.5510 716.8120 -37.8204 -1095.2317 0.0000 25227.4851 4854.7863 38243.8581 296.5574 33389.0719 38280.0710 298.8914 PRESSURE: 285700 0 0 0 0 0 0 0 0 0 GPRESSURE: 285700 0 0 0 0 0 0 0 0 0 PRESSAVG: 285700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285700 0 0 0 0 0 0 0 0 0 ENERGY: 285700 1752.8082 3350.5955 3513.2987 709.6091 -37.6028 -1089.3314 0.0000 25217.3233 4863.9283 38280.6288 297.1158 33416.7005 38317.7914 297.3353 PRESSURE: 285800 0 0 0 0 0 0 0 0 0 GPRESSURE: 285800 0 0 0 0 0 0 0 0 0 PRESSAVG: 285800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285800 0 0 0 0 0 0 0 0 0 ENERGY: 285800 1794.3484 3331.0078 3511.4083 702.7521 -38.9144 -1093.1520 0.0000 25224.5944 4881.1998 38313.2443 298.1708 33432.0446 38355.2305 299.2679 PRESSURE: 285900 0 0 0 0 0 0 0 0 0 GPRESSURE: 285900 0 0 0 0 0 0 0 0 0 PRESSAVG: 285900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 285900 0 0 0 0 0 0 0 0 0 ENERGY: 285900 1751.8587 3328.3304 3525.3915 713.0569 -38.6065 -1091.2600 0.0000 25249.9707 4886.8450 38325.5868 298.5157 33438.7418 38365.3534 299.4172 PRESSURE: 286000 0 0 0 0 0 0 0 0 0 GPRESSURE: 286000 0 0 0 0 0 0 0 0 0 PRESSAVG: 286000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286000 0 0 0 0 0 0 0 0 0 TIMING: 286000 CPU: 3688.48, 0.0128249/step Wall: 3715.26, 0.0129176/step, 0.775055 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 286000 1794.8749 3308.0608 3495.3684 739.0243 -39.0734 -1097.6585 0.0000 25225.8754 4846.3910 38272.8629 296.0445 33426.4719 38311.2261 300.4352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 286000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 286000 WRITING COORDINATES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286100 0 0 0 0 0 0 0 0 0 GPRESSURE: 286100 0 0 0 0 0 0 0 0 0 PRESSAVG: 286100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286100 0 0 0 0 0 0 0 0 0 ENERGY: 286100 1785.9096 3338.2893 3504.7684 701.9465 -38.9435 -1082.7648 0.0000 25196.7284 4880.1921 38286.1261 298.1093 33405.9339 38325.9365 300.5441 PRESSURE: 286200 0 0 0 0 0 0 0 0 0 GPRESSURE: 286200 0 0 0 0 0 0 0 0 0 PRESSAVG: 286200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286200 0 0 0 0 0 0 0 0 0 ENERGY: 286200 1757.2128 3351.8037 3525.8543 738.6887 -38.5337 -1067.9566 0.0000 25205.0099 4852.7434 38324.8225 296.4326 33472.0791 38361.0329 300.6031 PRESSURE: 286300 0 0 0 0 0 0 0 0 0 GPRESSURE: 286300 0 0 0 0 0 0 0 0 0 PRESSAVG: 286300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286300 0 0 0 0 0 0 0 0 0 ENERGY: 286300 1787.8519 3378.9196 3502.5599 690.4030 -37.4863 -1148.0692 0.0000 25216.7183 4882.2847 38273.1819 298.2371 33390.8973 38318.5083 299.9494 PRESSURE: 286400 0 0 0 0 0 0 0 0 0 GPRESSURE: 286400 0 0 0 0 0 0 0 0 0 PRESSAVG: 286400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286400 0 0 0 0 0 0 0 0 0 ENERGY: 286400 1773.4343 3289.1322 3476.0187 710.1831 -36.1104 -1049.2069 0.0000 25191.9471 4858.3616 38213.7598 296.7758 33355.3981 38252.2354 298.7852 PRESSURE: 286500 0 0 0 0 0 0 0 0 0 GPRESSURE: 286500 0 0 0 0 0 0 0 0 0 PRESSAVG: 286500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286500 0 0 0 0 0 0 0 0 0 ENERGY: 286500 1741.0658 3317.5349 3503.6907 694.5999 -36.8843 -1066.1256 0.0000 25206.2485 4873.6203 38233.7502 297.7079 33360.1299 38275.0642 296.8257 PRESSURE: 286600 0 0 0 0 0 0 0 0 0 GPRESSURE: 286600 0 0 0 0 0 0 0 0 0 PRESSAVG: 286600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286600 0 0 0 0 0 0 0 0 0 ENERGY: 286600 1750.9803 3360.3335 3480.6503 717.5557 -37.6698 -1093.8636 0.0000 25205.9093 4919.5092 38303.4051 300.5110 33383.8958 38343.5897 298.9457 PRESSURE: 286700 0 0 0 0 0 0 0 0 0 GPRESSURE: 286700 0 0 0 0 0 0 0 0 0 PRESSAVG: 286700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286700 0 0 0 0 0 0 0 0 0 ENERGY: 286700 1744.6302 3290.9294 3508.4992 738.5889 -38.6517 -1067.1393 0.0000 25201.1221 4857.9203 38235.8992 296.7488 33377.9788 38271.3581 299.1274 PRESSURE: 286800 0 0 0 0 0 0 0 0 0 GPRESSURE: 286800 0 0 0 0 0 0 0 0 0 PRESSAVG: 286800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286800 0 0 0 0 0 0 0 0 0 ENERGY: 286800 1754.2714 3316.3155 3508.6899 682.2012 -38.3108 -1091.6814 0.0000 25197.8781 4868.2835 38197.6474 297.3818 33329.3639 38239.1582 296.8176 PRESSURE: 286900 0 0 0 0 0 0 0 0 0 GPRESSURE: 286900 0 0 0 0 0 0 0 0 0 PRESSAVG: 286900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 286900 0 0 0 0 0 0 0 0 0 ENERGY: 286900 1722.6674 3313.0136 3515.5437 716.6745 -37.7889 -1136.1911 0.0000 25221.2878 4927.1636 38242.3707 300.9786 33315.2071 38281.8591 299.7277 PRESSURE: 287000 0 0 0 0 0 0 0 0 0 GPRESSURE: 287000 0 0 0 0 0 0 0 0 0 PRESSAVG: 287000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287000 0 0 0 0 0 0 0 0 0 TIMING: 287000 CPU: 3701.33, 0.0128501/step Wall: 3728.21, 0.0129463/step, 0.773181 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 287000 1745.9725 3342.9182 3514.6328 709.1285 -37.2043 -1107.0846 0.0000 25198.8511 4874.8459 38242.0601 297.7827 33367.2142 38280.7891 298.7020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 287000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 287000 WRITING COORDINATES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 287100 0 0 0 0 0 0 0 0 0 GPRESSURE: 287100 0 0 0 0 0 0 0 0 0 PRESSAVG: 287100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287100 0 0 0 0 0 0 0 0 0 ENERGY: 287100 1760.4686 3289.8488 3534.6425 706.5967 -37.0328 -1076.1981 0.0000 25196.2197 4873.3224 38247.8678 297.6897 33374.5454 38287.8211 298.7315 PRESSURE: 287200 0 0 0 0 0 0 0 0 0 GPRESSURE: 287200 0 0 0 0 0 0 0 0 0 PRESSAVG: 287200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287200 0 0 0 0 0 0 0 0 0 ENERGY: 287200 1759.1948 3326.3467 3517.7680 699.6260 -37.4393 -1086.9894 0.0000 25190.8201 4920.6594 38289.9863 300.5813 33369.3270 38328.3003 298.4803 PRESSURE: 287300 0 0 0 0 0 0 0 0 0 GPRESSURE: 287300 0 0 0 0 0 0 0 0 0 PRESSAVG: 287300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287300 0 0 0 0 0 0 0 0 0 ENERGY: 287300 1818.9900 3277.0047 3479.8167 718.1289 -36.4181 -1047.1114 0.0000 25198.6666 4870.5285 38279.6060 297.5190 33409.0775 38319.1321 299.1007 PRESSURE: 287400 0 0 0 0 0 0 0 0 0 GPRESSURE: 287400 0 0 0 0 0 0 0 0 0 PRESSAVG: 287400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287400 0 0 0 0 0 0 0 0 0 ENERGY: 287400 1789.5687 3271.5740 3512.8102 715.4100 -37.2425 -1041.5780 0.0000 25201.6764 4834.6368 38246.8555 295.3265 33412.2187 38288.3048 298.3993 PRESSURE: 287500 0 0 0 0 0 0 0 0 0 GPRESSURE: 287500 0 0 0 0 0 0 0 0 0 PRESSAVG: 287500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287500 0 0 0 0 0 0 0 0 0 ENERGY: 287500 1771.7472 3269.3173 3508.6622 706.5261 -36.0883 -1107.7253 0.0000 25217.6648 4932.0839 38262.1878 301.2791 33330.1039 38301.7282 298.1618 PRESSURE: 287600 0 0 0 0 0 0 0 0 0 GPRESSURE: 287600 0 0 0 0 0 0 0 0 0 PRESSAVG: 287600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287600 0 0 0 0 0 0 0 0 0 ENERGY: 287600 1754.7975 3357.3650 3505.9996 686.3421 -35.9503 -1077.2643 0.0000 25228.4188 4833.2730 38252.9815 295.2432 33419.7085 38294.9374 298.9502 PRESSURE: 287700 0 0 0 0 0 0 0 0 0 GPRESSURE: 287700 0 0 0 0 0 0 0 0 0 PRESSAVG: 287700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287700 0 0 0 0 0 0 0 0 0 ENERGY: 287700 1719.3990 3365.8822 3501.0085 718.3699 -35.0253 -1058.6487 0.0000 25201.2860 4902.1617 38314.4333 299.4513 33412.2716 38352.9063 298.8171 PRESSURE: 287800 0 0 0 0 0 0 0 0 0 GPRESSURE: 287800 0 0 0 0 0 0 0 0 0 PRESSAVG: 287800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287800 0 0 0 0 0 0 0 0 0 ENERGY: 287800 1748.1748 3383.9669 3514.9516 716.9294 -36.9411 -1124.7839 0.0000 25225.8675 4890.0925 38318.2577 298.7141 33428.1652 38361.3065 300.9152 PRESSURE: 287900 0 0 0 0 0 0 0 0 0 GPRESSURE: 287900 0 0 0 0 0 0 0 0 0 PRESSAVG: 287900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 287900 0 0 0 0 0 0 0 0 0 ENERGY: 287900 1728.5458 3320.5946 3504.1334 719.9624 -38.3110 -1051.9701 0.0000 25189.1249 4915.4581 38287.5381 300.2635 33372.0800 38328.2615 299.5418 PRESSURE: 288000 0 0 0 0 0 0 0 0 0 GPRESSURE: 288000 0 0 0 0 0 0 0 0 0 PRESSAVG: 288000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288000 0 0 0 0 0 0 0 0 0 TIMING: 288000 CPU: 3714.16, 0.0128311/step Wall: 3741.14, 0.0129279/step, 0.76849 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 288000 1728.8795 3313.1791 3472.9368 702.3423 -39.0876 -1038.2694 0.0000 25194.3356 4937.2322 38271.5486 301.5936 33334.3164 38313.1718 299.7046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 288000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 288000 WRITING COORDINATES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 288100 0 0 0 0 0 0 0 0 0 GPRESSURE: 288100 0 0 0 0 0 0 0 0 0 PRESSAVG: 288100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288100 0 0 0 0 0 0 0 0 0 ENERGY: 288100 1780.7837 3340.7760 3506.3267 681.6978 -37.7329 -1093.1008 0.0000 25231.4929 4859.0711 38269.3144 296.8191 33410.2433 38308.0432 298.3945 PRESSURE: 288200 0 0 0 0 0 0 0 0 0 GPRESSURE: 288200 0 0 0 0 0 0 0 0 0 PRESSAVG: 288200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288200 0 0 0 0 0 0 0 0 0 ENERGY: 288200 1792.4207 3310.0319 3479.0784 687.1419 -37.1108 -1086.3739 0.0000 25199.1514 4904.1239 38248.4636 299.5712 33344.3397 38292.9507 299.0206 LDB: ============= START OF LOAD BALANCING ============== 3745.09 LDB: ============== END OF LOAD BALANCING =============== 3745.09 LDB: =============== DONE WITH MIGRATION ================ 3745.09 PRESSURE: 288300 0 0 0 0 0 0 0 0 0 GPRESSURE: 288300 0 0 0 0 0 0 0 0 0 PRESSAVG: 288300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288300 0 0 0 0 0 0 0 0 0 ENERGY: 288300 1731.6547 3284.7259 3440.0873 690.0265 -37.4501 -1116.7021 0.0000 25221.2420 5031.6535 38245.2375 307.3614 33213.5840 38287.4817 298.6486 LDB: ============= START OF LOAD BALANCING ============== 3746.41 LDB: ============== END OF LOAD BALANCING =============== 3746.41 LDB: =============== DONE WITH MIGRATION ================ 3746.41 PRESSURE: 288400 0 0 0 0 0 0 0 0 0 GPRESSURE: 288400 0 0 0 0 0 0 0 0 0 PRESSAVG: 288400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288400 0 0 0 0 0 0 0 0 0 ENERGY: 288400 1788.5471 3424.6333 3469.8618 701.2356 -36.3611 -1118.9484 0.0000 25202.3287 4869.5311 38300.8282 297.4581 33431.2971 38339.7162 299.8922 PRESSURE: 288500 0 0 0 0 0 0 0 0 0 GPRESSURE: 288500 0 0 0 0 0 0 0 0 0 PRESSAVG: 288500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288500 0 0 0 0 0 0 0 0 0 ENERGY: 288500 1764.0830 3317.7745 3494.8109 713.7796 -35.7226 -1039.8087 0.0000 25197.4117 4845.7476 38258.0760 296.0052 33412.3284 38297.1160 298.7461 PRESSURE: 288600 0 0 0 0 0 0 0 0 0 GPRESSURE: 288600 0 0 0 0 0 0 0 0 0 PRESSAVG: 288600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288600 0 0 0 0 0 0 0 0 0 ENERGY: 288600 1786.9182 3365.8188 3445.7704 700.0931 -35.8756 -1131.9396 0.0000 25221.4227 4915.8241 38268.0320 300.2859 33352.2080 38309.2258 298.6027 PRESSURE: 288700 0 0 0 0 0 0 0 0 0 GPRESSURE: 288700 0 0 0 0 0 0 0 0 0 PRESSAVG: 288700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288700 0 0 0 0 0 0 0 0 0 ENERGY: 288700 1790.3158 3328.1587 3496.3911 697.7288 -36.9239 -1052.0867 0.0000 25208.0485 4843.2588 38274.8911 295.8532 33431.6323 38309.9103 299.2850 PRESSURE: 288800 0 0 0 0 0 0 0 0 0 GPRESSURE: 288800 0 0 0 0 0 0 0 0 0 PRESSAVG: 288800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288800 0 0 0 0 0 0 0 0 0 ENERGY: 288800 1731.2503 3375.7369 3485.1680 710.5454 -36.2971 -1101.9047 0.0000 25216.7464 4859.4995 38240.7448 296.8453 33381.2453 38280.9499 297.5266 PRESSURE: 288900 0 0 0 0 0 0 0 0 0 GPRESSURE: 288900 0 0 0 0 0 0 0 0 0 PRESSAVG: 288900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 288900 0 0 0 0 0 0 0 0 0 ENERGY: 288900 1787.5122 3306.8860 3502.2392 704.1838 -37.3525 -1114.3917 0.0000 25243.1540 4874.6820 38266.9130 297.7727 33392.2310 38304.3448 299.4868 PRESSURE: 289000 0 0 0 0 0 0 0 0 0 GPRESSURE: 289000 0 0 0 0 0 0 0 0 0 PRESSAVG: 289000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289000 0 0 0 0 0 0 0 0 0 TIMING: 289000 CPU: 3727.03, 0.0128706/step Wall: 3754.1, 0.0129656/step, 0.767131 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 289000 1743.1003 3300.7837 3496.3196 702.8070 -37.4980 -1096.6656 0.0000 25234.0741 4876.3090 38219.2302 297.8721 33342.9212 38254.2278 298.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 289000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 289000 WRITING COORDINATES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 289100 0 0 0 0 0 0 0 0 0 GPRESSURE: 289100 0 0 0 0 0 0 0 0 0 PRESSAVG: 289100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289100 0 0 0 0 0 0 0 0 0 ENERGY: 289100 1825.1003 3273.3122 3498.9777 737.1627 -37.2710 -1102.0716 0.0000 25218.2738 4860.5234 38274.0075 296.9078 33413.4841 38311.5068 298.8920 PRESSURE: 289200 0 0 0 0 0 0 0 0 0 GPRESSURE: 289200 0 0 0 0 0 0 0 0 0 PRESSAVG: 289200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289200 0 0 0 0 0 0 0 0 0 ENERGY: 289200 1745.4995 3325.6466 3482.2039 699.7515 -39.1637 -1042.1395 0.0000 25218.8510 4926.9230 38317.5722 300.9639 33390.6492 38356.5596 299.7057 PRESSURE: 289300 0 0 0 0 0 0 0 0 0 GPRESSURE: 289300 0 0 0 0 0 0 0 0 0 PRESSAVG: 289300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289300 0 0 0 0 0 0 0 0 0 ENERGY: 289300 1772.0343 3378.1471 3482.6801 711.6192 -39.2142 -1108.0079 0.0000 25217.5760 4950.0201 38364.8547 302.3748 33414.8346 38408.8405 300.7173 PRESSURE: 289400 0 0 0 0 0 0 0 0 0 GPRESSURE: 289400 0 0 0 0 0 0 0 0 0 PRESSAVG: 289400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289400 0 0 0 0 0 0 0 0 0 ENERGY: 289400 1796.9241 3363.7019 3489.9013 700.7467 -38.9819 -1068.0277 0.0000 25219.8766 4938.0498 38402.1906 301.6436 33464.1408 38442.4040 301.3769 PRESSURE: 289500 0 0 0 0 0 0 0 0 0 GPRESSURE: 289500 0 0 0 0 0 0 0 0 0 PRESSAVG: 289500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289500 0 0 0 0 0 0 0 0 0 ENERGY: 289500 1756.8520 3350.7809 3475.1201 732.1087 -38.8931 -1061.4801 0.0000 25205.0495 5001.1358 38420.6737 305.4972 33419.5380 38462.7256 303.6630 PRESSURE: 289600 0 0 0 0 0 0 0 0 0 GPRESSURE: 289600 0 0 0 0 0 0 0 0 0 PRESSAVG: 289600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289600 0 0 0 0 0 0 0 0 0 ENERGY: 289600 1800.0170 3390.1300 3482.5480 705.0181 -38.3495 -1105.2871 0.0000 25221.9562 4965.9676 38422.0003 303.3489 33456.0327 38465.6950 303.6617 PRESSURE: 289700 0 0 0 0 0 0 0 0 0 GPRESSURE: 289700 0 0 0 0 0 0 0 0 0 PRESSAVG: 289700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289700 0 0 0 0 0 0 0 0 0 ENERGY: 289700 1754.7433 3354.1303 3486.1079 731.6021 -38.9139 -1108.3196 0.0000 25203.8712 4963.7979 38347.0192 303.2164 33383.2213 38387.2522 302.8055 PRESSURE: 289800 0 0 0 0 0 0 0 0 0 GPRESSURE: 289800 0 0 0 0 0 0 0 0 0 PRESSAVG: 289800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289800 0 0 0 0 0 0 0 0 0 ENERGY: 289800 1724.6690 3313.9123 3498.6355 722.4589 -38.6917 -1017.4400 0.0000 25170.9929 4926.7856 38301.3224 300.9555 33374.5368 38341.8476 301.0723 PRESSURE: 289900 0 0 0 0 0 0 0 0 0 GPRESSURE: 289900 0 0 0 0 0 0 0 0 0 PRESSAVG: 289900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 289900 0 0 0 0 0 0 0 0 0 ENERGY: 289900 1780.7562 3392.4567 3510.3777 711.6572 -39.4741 -1116.6936 0.0000 25210.9818 4907.4915 38357.5534 299.7769 33450.0619 38394.9032 301.3504 PRESSURE: 290000 0 0 0 0 0 0 0 0 0 GPRESSURE: 290000 0 0 0 0 0 0 0 0 0 PRESSAVG: 290000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290000 0 0 0 0 0 0 0 0 0 TIMING: 290000 CPU: 3739.87, 0.0128405/step Wall: 3767.04, 0.0129389/step, 0.761959 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290000 1765.5739 3342.3832 3509.7880 719.5276 -38.0078 -1063.0038 0.0000 25193.9119 4871.2014 38301.3743 297.5601 33430.1729 38339.1050 301.9290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 290100 0 0 0 0 0 0 0 0 0 GPRESSURE: 290100 0 0 0 0 0 0 0 0 0 PRESSAVG: 290100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290100 0 0 0 0 0 0 0 0 0 ENERGY: 290100 1727.1653 3365.0810 3507.1211 710.2674 -37.9455 -1021.3981 0.0000 25184.9424 4859.3125 38294.5461 296.8339 33435.2336 38330.0517 300.9645 PRESSURE: 290200 0 0 0 0 0 0 0 0 0 GPRESSURE: 290200 0 0 0 0 0 0 0 0 0 PRESSAVG: 290200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290200 0 0 0 0 0 0 0 0 0 ENERGY: 290200 1720.6266 3285.1454 3506.9259 700.2762 -38.5904 -1105.1448 0.0000 25207.2473 4978.9062 38255.3923 304.1393 33276.4861 38297.8578 300.2475 PRESSURE: 290300 0 0 0 0 0 0 0 0 0 GPRESSURE: 290300 0 0 0 0 0 0 0 0 0 PRESSAVG: 290300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290300 0 0 0 0 0 0 0 0 0 ENERGY: 290300 1766.1697 3338.3394 3489.0518 710.2722 -38.1070 -1043.6926 0.0000 25201.4026 4863.2616 38286.6978 297.0751 33423.4361 38323.9227 297.9862 PRESSURE: 290400 0 0 0 0 0 0 0 0 0 GPRESSURE: 290400 0 0 0 0 0 0 0 0 0 PRESSAVG: 290400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290400 0 0 0 0 0 0 0 0 0 ENERGY: 290400 1734.0743 3307.4179 3476.3135 716.0537 -38.0636 -1040.1892 0.0000 25183.8284 4906.7025 38246.1376 299.7287 33339.4351 38286.9297 298.4833 PRESSURE: 290500 0 0 0 0 0 0 0 0 0 GPRESSURE: 290500 0 0 0 0 0 0 0 0 0 PRESSAVG: 290500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290500 0 0 0 0 0 0 0 0 0 ENERGY: 290500 1697.1975 3329.9981 3488.6931 702.0625 -36.9546 -1098.7954 0.0000 25209.7528 4952.4706 38244.4246 302.5245 33291.9541 38290.0399 299.5534 PRESSURE: 290600 0 0 0 0 0 0 0 0 0 GPRESSURE: 290600 0 0 0 0 0 0 0 0 0 PRESSAVG: 290600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290600 0 0 0 0 0 0 0 0 0 ENERGY: 290600 1753.7377 3289.9061 3490.5321 687.9640 -37.3143 -1016.8676 0.0000 25185.2199 4899.0121 38252.1900 299.2589 33353.1779 38294.8639 299.1959 PRESSURE: 290700 0 0 0 0 0 0 0 0 0 GPRESSURE: 290700 0 0 0 0 0 0 0 0 0 PRESSAVG: 290700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290700 0 0 0 0 0 0 0 0 0 ENERGY: 290700 1760.2635 3291.4532 3483.8193 731.4643 -37.6380 -1088.7102 0.0000 25189.7930 4892.0185 38222.4636 298.8317 33330.4451 38263.1232 298.5080 PRESSURE: 290800 0 0 0 0 0 0 0 0 0 GPRESSURE: 290800 0 0 0 0 0 0 0 0 0 PRESSAVG: 290800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290800 0 0 0 0 0 0 0 0 0 ENERGY: 290800 1746.7089 3278.1176 3487.6796 735.0547 -38.2485 -1064.5529 0.0000 25192.2459 4918.7807 38255.7860 300.4665 33337.0053 38300.6397 299.2378 PRESSURE: 290900 0 0 0 0 0 0 0 0 0 GPRESSURE: 290900 0 0 0 0 0 0 0 0 0 PRESSAVG: 290900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 290900 0 0 0 0 0 0 0 0 0 ENERGY: 290900 1739.6629 3331.7332 3496.7103 701.9030 -37.3838 -1068.3788 0.0000 25191.4678 4941.2823 38296.9967 301.8410 33355.7145 38335.3996 299.7040 PRESSURE: 291000 0 0 0 0 0 0 0 0 0 GPRESSURE: 291000 0 0 0 0 0 0 0 0 0 PRESSAVG: 291000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291000 0 0 0 0 0 0 0 0 0 TIMING: 291000 CPU: 3752.73, 0.0128518/step Wall: 3779.99, 0.0129489/step, 0.75895 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 291000 1779.0754 3293.9085 3487.4899 722.7417 -37.4789 -1106.2348 0.0000 25224.2213 5000.8689 38364.5920 305.4809 33363.7231 38402.6608 301.4995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 291000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 291000 WRITING COORDINATES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291100 0 0 0 0 0 0 0 0 0 GPRESSURE: 291100 0 0 0 0 0 0 0 0 0 PRESSAVG: 291100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291100 0 0 0 0 0 0 0 0 0 ENERGY: 291100 1795.3428 3368.9239 3466.7988 706.0093 -37.3113 -1088.3559 0.0000 25221.0667 4946.1366 38378.6110 302.1376 33432.4744 38419.7472 302.5980 PRESSURE: 291200 0 0 0 0 0 0 0 0 0 GPRESSURE: 291200 0 0 0 0 0 0 0 0 0 PRESSAVG: 291200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291200 0 0 0 0 0 0 0 0 0 ENERGY: 291200 1733.1720 3336.1434 3471.8780 703.3600 -38.3666 -1052.8757 0.0000 25208.7960 5017.8131 38379.9203 306.5160 33362.1072 38429.6050 302.4585 PRESSURE: 291300 0 0 0 0 0 0 0 0 0 GPRESSURE: 291300 0 0 0 0 0 0 0 0 0 PRESSAVG: 291300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291300 0 0 0 0 0 0 0 0 0 ENERGY: 291300 1766.6585 3399.6071 3485.9763 697.7870 -37.6667 -1087.6544 0.0000 25195.1821 4864.4312 38284.3212 297.1465 33419.8900 38325.0698 300.3237 PRESSURE: 291400 0 0 0 0 0 0 0 0 0 GPRESSURE: 291400 0 0 0 0 0 0 0 0 0 PRESSAVG: 291400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291400 0 0 0 0 0 0 0 0 0 ENERGY: 291400 1845.3792 3307.8862 3484.7353 749.8276 -37.9779 -1107.0920 0.0000 25182.4996 4926.5669 38351.8248 300.9421 33425.2579 38386.1533 301.6069 PRESSURE: 291500 0 0 0 0 0 0 0 0 0 GPRESSURE: 291500 0 0 0 0 0 0 0 0 0 PRESSAVG: 291500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291500 0 0 0 0 0 0 0 0 0 ENERGY: 291500 1770.7079 3365.1690 3483.6139 722.8068 -37.3689 -1085.2798 0.0000 25177.5418 4974.0420 38371.2327 303.8422 33397.1907 38413.7983 303.1890 PRESSURE: 291600 0 0 0 0 0 0 0 0 0 GPRESSURE: 291600 0 0 0 0 0 0 0 0 0 PRESSAVG: 291600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291600 0 0 0 0 0 0 0 0 0 ENERGY: 291600 1808.0711 3333.5976 3505.0774 719.8561 -37.1996 -1078.2843 0.0000 25189.3133 4930.6201 38371.0517 301.1897 33440.4315 38414.3184 302.7155 PRESSURE: 291700 0 0 0 0 0 0 0 0 0 GPRESSURE: 291700 0 0 0 0 0 0 0 0 0 PRESSAVG: 291700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291700 0 0 0 0 0 0 0 0 0 ENERGY: 291700 1767.4394 3287.5144 3504.9110 731.4302 -36.9809 -1060.4550 0.0000 25198.8079 4970.5068 38363.1739 303.6262 33392.6671 38404.2562 303.0648 PRESSURE: 291800 0 0 0 0 0 0 0 0 0 GPRESSURE: 291800 0 0 0 0 0 0 0 0 0 PRESSAVG: 291800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291800 0 0 0 0 0 0 0 0 0 ENERGY: 291800 1835.4615 3333.5923 3455.0963 729.8989 -37.9454 -1070.8638 0.0000 25193.2969 4999.4819 38438.0187 305.3962 33438.5368 38486.1030 302.2735 PRESSURE: 291900 0 0 0 0 0 0 0 0 0 GPRESSURE: 291900 0 0 0 0 0 0 0 0 0 PRESSAVG: 291900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 291900 0 0 0 0 0 0 0 0 0 ENERGY: 291900 1847.9024 3299.4997 3485.4742 748.5192 -37.8973 -1069.7624 0.0000 25197.5872 4941.1677 38412.4906 301.8340 33471.3229 38446.4368 304.7667 PRESSURE: 292000 0 0 0 0 0 0 0 0 0 GPRESSURE: 292000 0 0 0 0 0 0 0 0 0 PRESSAVG: 292000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292000 0 0 0 0 0 0 0 0 0 TIMING: 292000 CPU: 3765.57, 0.0128487/step Wall: 3792.94, 0.0129465/step, 0.755214 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 292000 1694.2261 3434.4078 3483.9210 700.7776 -38.2790 -1094.1717 0.0000 25207.9140 4956.9006 38345.6965 302.7951 33388.7959 38384.9990 302.3704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 292000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 292000 WRITING COORDINATES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 292100 0 0 0 0 0 0 0 0 0 GPRESSURE: 292100 0 0 0 0 0 0 0 0 0 PRESSAVG: 292100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292100 0 0 0 0 0 0 0 0 0 ENERGY: 292100 1730.1783 3266.2769 3519.6375 716.3074 -38.1903 -1070.0052 0.0000 25176.3098 4943.4079 38243.9224 301.9709 33300.5145 38284.3365 300.2475 PRESSURE: 292200 0 0 0 0 0 0 0 0 0 GPRESSURE: 292200 0 0 0 0 0 0 0 0 0 PRESSAVG: 292200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292200 0 0 0 0 0 0 0 0 0 ENERGY: 292200 1755.7035 3354.9643 3459.3550 706.0878 -37.9359 -1061.5547 0.0000 25183.1597 4946.8060 38306.5856 302.1784 33359.7796 38348.1057 299.9784 LDB: ============= START OF LOAD BALANCING ============== 3796.9 LDB: ============== END OF LOAD BALANCING =============== 3796.9 LDB: =============== DONE WITH MIGRATION ================ 3796.9 PRESSURE: 292300 0 0 0 0 0 0 0 0 0 GPRESSURE: 292300 0 0 0 0 0 0 0 0 0 PRESSAVG: 292300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292300 0 0 0 0 0 0 0 0 0 ENERGY: 292300 1770.1827 3386.7646 3486.4648 725.1916 -38.1182 -1077.3342 0.0000 25175.1207 4925.3127 38353.5847 300.8655 33428.2720 38392.4089 301.7061 LDB: ============= START OF LOAD BALANCING ============== 3798.21 LDB: ============== END OF LOAD BALANCING =============== 3798.21 LDB: =============== DONE WITH MIGRATION ================ 3798.21 PRESSURE: 292400 0 0 0 0 0 0 0 0 0 GPRESSURE: 292400 0 0 0 0 0 0 0 0 0 PRESSAVG: 292400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292400 0 0 0 0 0 0 0 0 0 ENERGY: 292400 1791.5140 3238.3530 3484.9689 713.3343 -39.0558 -1034.6584 0.0000 25193.0245 4916.1811 38263.6617 300.3077 33347.4806 38298.1888 301.1234 PRESSURE: 292500 0 0 0 0 0 0 0 0 0 GPRESSURE: 292500 0 0 0 0 0 0 0 0 0 PRESSAVG: 292500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292500 0 0 0 0 0 0 0 0 0 ENERGY: 292500 1767.5772 3306.3110 3502.0396 705.0676 -38.3899 -1103.2315 0.0000 25201.1851 4891.2443 38231.8033 298.7844 33340.5590 38275.9878 299.6232 PRESSURE: 292600 0 0 0 0 0 0 0 0 0 GPRESSURE: 292600 0 0 0 0 0 0 0 0 0 PRESSAVG: 292600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292600 0 0 0 0 0 0 0 0 0 ENERGY: 292600 1784.6477 3223.2176 3475.4506 715.1115 -38.2417 -1082.2495 0.0000 25192.9509 4897.0166 38167.9038 299.1370 33270.8872 38205.4326 298.3572 PRESSURE: 292700 0 0 0 0 0 0 0 0 0 GPRESSURE: 292700 0 0 0 0 0 0 0 0 0 PRESSAVG: 292700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292700 0 0 0 0 0 0 0 0 0 ENERGY: 292700 1750.3715 3398.4031 3480.1992 717.7741 -36.8867 -1103.0500 0.0000 25184.5168 4817.8816 38209.2096 294.3030 33391.3280 38249.0684 296.3993 PRESSURE: 292800 0 0 0 0 0 0 0 0 0 GPRESSURE: 292800 0 0 0 0 0 0 0 0 0 PRESSAVG: 292800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292800 0 0 0 0 0 0 0 0 0 ENERGY: 292800 1732.5049 3333.5708 3481.9550 715.9104 -37.5382 -1066.8816 0.0000 25185.9841 4872.3696 38217.8750 297.6315 33345.5054 38253.5023 297.5520 PRESSURE: 292900 0 0 0 0 0 0 0 0 0 GPRESSURE: 292900 0 0 0 0 0 0 0 0 0 PRESSAVG: 292900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 292900 0 0 0 0 0 0 0 0 0 ENERGY: 292900 1717.4652 3349.7963 3479.2010 671.8483 -37.0090 -1087.0717 0.0000 25200.8384 4929.1096 38224.1781 301.0974 33295.0685 38268.0841 298.4574 PRESSURE: 293000 0 0 0 0 0 0 0 0 0 GPRESSURE: 293000 0 0 0 0 0 0 0 0 0 PRESSAVG: 293000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293000 0 0 0 0 0 0 0 0 0 TIMING: 293000 CPU: 3778.44, 0.0128627/step Wall: 3805.9, 0.0129601/step, 0.752408 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 293000 1809.2996 3357.3742 3464.9016 689.2063 -38.4065 -1118.5872 0.0000 25211.3703 4945.0505 38320.2087 302.0712 33375.1582 38362.6840 298.8199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 293000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 293000 WRITING COORDINATES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 293100 0 0 0 0 0 0 0 0 0 GPRESSURE: 293100 0 0 0 0 0 0 0 0 0 PRESSAVG: 293100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293100 0 0 0 0 0 0 0 0 0 ENERGY: 293100 1799.8384 3303.9985 3481.9141 719.4560 -38.5017 -1068.5395 0.0000 25200.1524 4880.1618 38278.4800 298.1074 33398.3182 38319.8334 299.9815 PRESSURE: 293200 0 0 0 0 0 0 0 0 0 GPRESSURE: 293200 0 0 0 0 0 0 0 0 0 PRESSAVG: 293200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293200 0 0 0 0 0 0 0 0 0 ENERGY: 293200 1783.7644 3292.0110 3488.9278 705.0955 -37.7919 -1098.5430 0.0000 25226.6740 4870.9680 38231.1058 297.5458 33360.1378 38267.2176 297.0942 PRESSURE: 293300 0 0 0 0 0 0 0 0 0 GPRESSURE: 293300 0 0 0 0 0 0 0 0 0 PRESSAVG: 293300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293300 0 0 0 0 0 0 0 0 0 ENERGY: 293300 1737.6995 3270.2507 3481.7026 744.5863 -37.9176 -1111.5484 0.0000 25229.5590 4865.5254 38179.8575 297.2134 33314.3321 38224.6404 296.2786 PRESSURE: 293400 0 0 0 0 0 0 0 0 0 GPRESSURE: 293400 0 0 0 0 0 0 0 0 0 PRESSAVG: 293400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293400 0 0 0 0 0 0 0 0 0 ENERGY: 293400 1782.2991 3340.6743 3475.0866 684.4028 -37.4502 -1110.6142 0.0000 25230.7502 4814.2893 38179.4380 294.0836 33365.1486 38218.3792 296.2628 PRESSURE: 293500 0 0 0 0 0 0 0 0 0 GPRESSURE: 293500 0 0 0 0 0 0 0 0 0 PRESSAVG: 293500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293500 0 0 0 0 0 0 0 0 0 ENERGY: 293500 1818.7787 3266.5179 3510.8051 702.2882 -37.3241 -1088.5070 0.0000 25242.2552 4787.4983 38202.3123 292.4470 33414.8140 38238.9730 296.7182 PRESSURE: 293600 0 0 0 0 0 0 0 0 0 GPRESSURE: 293600 0 0 0 0 0 0 0 0 0 PRESSAVG: 293600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293600 0 0 0 0 0 0 0 0 0 ENERGY: 293600 1743.7179 3284.1916 3474.3800 728.0051 -37.0137 -1075.4677 0.0000 25214.2558 4801.5663 38133.6352 293.3064 33332.0689 38177.7346 295.9150 PRESSURE: 293700 0 0 0 0 0 0 0 0 0 GPRESSURE: 293700 0 0 0 0 0 0 0 0 0 PRESSAVG: 293700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293700 0 0 0 0 0 0 0 0 0 ENERGY: 293700 1802.9186 3266.3773 3465.2514 713.2783 -37.3246 -1092.9754 0.0000 25198.6725 4788.0091 38104.2072 292.4782 33316.1981 38140.5426 294.0958 PRESSURE: 293800 0 0 0 0 0 0 0 0 0 GPRESSURE: 293800 0 0 0 0 0 0 0 0 0 PRESSAVG: 293800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293800 0 0 0 0 0 0 0 0 0 ENERGY: 293800 1791.0532 3275.6218 3484.4776 730.9181 -36.7633 -1070.8878 0.0000 25191.8179 4769.0636 38135.3011 291.3209 33366.2375 38173.9758 293.0814 PRESSURE: 293900 0 0 0 0 0 0 0 0 0 GPRESSURE: 293900 0 0 0 0 0 0 0 0 0 PRESSAVG: 293900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 293900 0 0 0 0 0 0 0 0 0 ENERGY: 293900 1744.5291 3259.9902 3483.5183 731.2685 -37.0323 -1053.8528 0.0000 25208.1172 4828.3486 38164.8868 294.9424 33336.5382 38203.8596 294.5442 PRESSURE: 294000 0 0 0 0 0 0 0 0 0 GPRESSURE: 294000 0 0 0 0 0 0 0 0 0 PRESSAVG: 294000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294000 0 0 0 0 0 0 0 0 0 TIMING: 294000 CPU: 3791.23, 0.0127982/step Wall: 3818.79, 0.0128951/step, 0.74505 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 294000 1772.6193 3333.8855 3490.3238 707.4009 -37.6999 -1103.5772 0.0000 25215.8779 4818.6952 38197.5255 294.3527 33378.8303 38235.2407 296.0293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 294000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 294000 WRITING COORDINATES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 294100 0 0 0 0 0 0 0 0 0 GPRESSURE: 294100 0 0 0 0 0 0 0 0 0 PRESSAVG: 294100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294100 0 0 0 0 0 0 0 0 0 ENERGY: 294100 1792.5294 3331.1715 3515.1171 727.1093 -37.2841 -1136.8633 0.0000 25231.7780 4899.7147 38323.2726 299.3018 33423.5578 38362.4948 298.7387 PRESSURE: 294200 0 0 0 0 0 0 0 0 0 GPRESSURE: 294200 0 0 0 0 0 0 0 0 0 PRESSAVG: 294200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294200 0 0 0 0 0 0 0 0 0 ENERGY: 294200 1773.8453 3280.2849 3512.6461 717.8790 -36.8551 -1065.4868 0.0000 25229.0717 4827.4831 38238.8681 294.8895 33411.3850 38278.9298 299.1904 PRESSURE: 294300 0 0 0 0 0 0 0 0 0 GPRESSURE: 294300 0 0 0 0 0 0 0 0 0 PRESSAVG: 294300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294300 0 0 0 0 0 0 0 0 0 ENERGY: 294300 1779.5083 3304.0454 3457.2743 713.1979 -36.4360 -1072.0243 0.0000 25214.8314 4846.2566 38206.6536 296.0363 33360.3970 38251.1225 298.5208 PRESSURE: 294400 0 0 0 0 0 0 0 0 0 GPRESSURE: 294400 0 0 0 0 0 0 0 0 0 PRESSAVG: 294400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294400 0 0 0 0 0 0 0 0 0 ENERGY: 294400 1749.6175 3227.0856 3490.5463 733.9428 -37.2934 -1047.8961 0.0000 25209.5907 4844.1033 38169.6968 295.9048 33325.5934 38208.7491 296.4848 PRESSURE: 294500 0 0 0 0 0 0 0 0 0 GPRESSURE: 294500 0 0 0 0 0 0 0 0 0 PRESSAVG: 294500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294500 0 0 0 0 0 0 0 0 0 ENERGY: 294500 1801.2441 3336.8705 3456.4154 703.4278 -37.5860 -1113.8442 0.0000 25229.1570 4816.5493 38192.2340 294.2216 33375.6847 38230.7973 296.3306 PRESSURE: 294600 0 0 0 0 0 0 0 0 0 GPRESSURE: 294600 0 0 0 0 0 0 0 0 0 PRESSAVG: 294600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294600 0 0 0 0 0 0 0 0 0 ENERGY: 294600 1738.5428 3386.8477 3470.4938 709.5972 -37.0461 -1071.3853 0.0000 25216.4879 4819.4418 38232.9798 294.3983 33413.5379 38273.0498 298.2498 PRESSURE: 294700 0 0 0 0 0 0 0 0 0 GPRESSURE: 294700 0 0 0 0 0 0 0 0 0 PRESSAVG: 294700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294700 0 0 0 0 0 0 0 0 0 ENERGY: 294700 1687.1403 3354.3545 3511.4903 705.9227 -37.0455 -1093.1593 0.0000 25203.2081 4901.5805 38233.4916 299.4158 33331.9111 38271.7291 299.0797 PRESSURE: 294800 0 0 0 0 0 0 0 0 0 GPRESSURE: 294800 0 0 0 0 0 0 0 0 0 PRESSAVG: 294800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294800 0 0 0 0 0 0 0 0 0 ENERGY: 294800 1734.0210 3293.6010 3476.7597 702.9797 -36.5999 -1033.6738 0.0000 25213.7965 4937.5179 38288.4020 301.6111 33350.8842 38329.5399 298.5553 PRESSURE: 294900 0 0 0 0 0 0 0 0 0 GPRESSURE: 294900 0 0 0 0 0 0 0 0 0 PRESSAVG: 294900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 294900 0 0 0 0 0 0 0 0 0 ENERGY: 294900 1773.2510 3366.4761 3498.8960 703.8075 -36.9366 -1058.6448 0.0000 25204.0033 4882.2379 38333.0905 298.2343 33450.8526 38374.1604 299.6288 PRESSURE: 295000 0 0 0 0 0 0 0 0 0 GPRESSURE: 295000 0 0 0 0 0 0 0 0 0 PRESSAVG: 295000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295000 0 0 0 0 0 0 0 0 0 TIMING: 295000 CPU: 3804.08, 0.0128487/step Wall: 3831.74, 0.0129454/step, 0.744363 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 295000 1708.9469 3311.8772 3522.8460 727.9345 -37.1758 -1048.2548 0.0000 25190.3218 4907.9833 38284.4790 299.8069 33376.4957 38327.9523 300.3425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 295100 0 0 0 0 0 0 0 0 0 GPRESSURE: 295100 0 0 0 0 0 0 0 0 0 PRESSAVG: 295100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295100 0 0 0 0 0 0 0 0 0 ENERGY: 295100 1727.3643 3405.4581 3483.7826 698.1409 -36.4308 -1103.6623 0.0000 25168.8571 4917.2344 38260.7443 300.3720 33343.5099 38300.3485 299.2812 PRESSURE: 295200 0 0 0 0 0 0 0 0 0 GPRESSURE: 295200 0 0 0 0 0 0 0 0 0 PRESSAVG: 295200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295200 0 0 0 0 0 0 0 0 0 ENERGY: 295200 1756.0728 3331.8416 3500.8176 709.3160 -37.2834 -1095.8984 0.0000 25191.9218 4897.7677 38254.5559 299.1829 33356.7882 38294.2078 300.2392 PRESSURE: 295300 0 0 0 0 0 0 0 0 0 GPRESSURE: 295300 0 0 0 0 0 0 0 0 0 PRESSAVG: 295300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295300 0 0 0 0 0 0 0 0 0 ENERGY: 295300 1713.7439 3350.8075 3496.7168 708.1753 -37.2212 -1083.0919 0.0000 25175.6917 4922.5810 38247.4032 300.6986 33324.8222 38285.3806 298.0880 PRESSURE: 295400 0 0 0 0 0 0 0 0 0 GPRESSURE: 295400 0 0 0 0 0 0 0 0 0 PRESSAVG: 295400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295400 0 0 0 0 0 0 0 0 0 ENERGY: 295400 1751.0162 3224.6379 3483.6358 752.5754 -38.2212 -1090.8087 0.0000 25192.7286 4947.3666 38222.9305 302.2127 33275.5639 38255.9643 298.4286 PRESSURE: 295500 0 0 0 0 0 0 0 0 0 GPRESSURE: 295500 0 0 0 0 0 0 0 0 0 PRESSAVG: 295500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295500 0 0 0 0 0 0 0 0 0 ENERGY: 295500 1683.7375 3282.9520 3504.8775 732.5606 -37.5704 -1045.8079 0.0000 25213.9204 4923.9289 38258.5987 300.7810 33334.6698 38300.2194 299.4678 PRESSURE: 295600 0 0 0 0 0 0 0 0 0 GPRESSURE: 295600 0 0 0 0 0 0 0 0 0 PRESSAVG: 295600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295600 0 0 0 0 0 0 0 0 0 ENERGY: 295600 1721.3659 3328.1218 3466.5875 742.1934 -37.1964 -1084.0901 0.0000 25200.0942 4895.2601 38232.3364 299.0297 33337.0762 38275.1201 297.8810 PRESSURE: 295700 0 0 0 0 0 0 0 0 0 GPRESSURE: 295700 0 0 0 0 0 0 0 0 0 PRESSAVG: 295700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295700 0 0 0 0 0 0 0 0 0 ENERGY: 295700 1726.9625 3282.4040 3507.1542 740.5918 -37.6173 -1083.0422 0.0000 25193.3506 4901.2056 38231.0091 299.3929 33329.8035 38272.4892 298.4287 PRESSURE: 295800 0 0 0 0 0 0 0 0 0 GPRESSURE: 295800 0 0 0 0 0 0 0 0 0 PRESSAVG: 295800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295800 0 0 0 0 0 0 0 0 0 ENERGY: 295800 1719.8292 3377.0721 3488.3341 715.9561 -37.1336 -1075.3454 0.0000 25219.9971 4818.7150 38227.4245 294.3539 33408.7095 38268.1808 298.2656 PRESSURE: 295900 0 0 0 0 0 0 0 0 0 GPRESSURE: 295900 0 0 0 0 0 0 0 0 0 PRESSAVG: 295900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 295900 0 0 0 0 0 0 0 0 0 ENERGY: 295900 1720.7839 3264.2707 3483.6632 730.7022 -36.5006 -1079.1566 0.0000 25231.7933 4997.2346 38312.7907 305.2589 33315.5562 38350.0513 300.4623 PRESSURE: 296000 0 0 0 0 0 0 0 0 0 GPRESSURE: 296000 0 0 0 0 0 0 0 0 0 PRESSAVG: 296000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296000 0 0 0 0 0 0 0 0 0 TIMING: 296000 CPU: 3816.92, 0.0128399/step Wall: 3844.67, 0.0129355/step, 0.740199 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 296000 1768.9144 3255.7823 3519.6199 721.5065 -36.5840 -1125.3752 0.0000 25214.3878 4911.2958 38229.5475 300.0093 33318.2517 38271.3178 300.0610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 296000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 296000 WRITING COORDINATES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 296100 0 0 0 0 0 0 0 0 0 GPRESSURE: 296100 0 0 0 0 0 0 0 0 0 PRESSAVG: 296100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296100 0 0 0 0 0 0 0 0 0 ENERGY: 296100 1760.2880 3276.1097 3462.9672 737.0760 -36.2625 -1045.5564 0.0000 25217.5953 4882.4252 38254.6427 298.2457 33372.2175 38291.3889 299.1226 PRESSURE: 296200 0 0 0 0 0 0 0 0 0 GPRESSURE: 296200 0 0 0 0 0 0 0 0 0 PRESSAVG: 296200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296200 0 0 0 0 0 0 0 0 0 ENERGY: 296200 1729.3805 3340.2779 3464.3007 677.7525 -36.7858 -1060.0520 0.0000 25204.7867 4931.6150 38251.2756 301.2505 33319.6606 38295.0498 298.2593 LDB: ============= START OF LOAD BALANCING ============== 3848.63 LDB: ============== END OF LOAD BALANCING =============== 3848.63 LDB: =============== DONE WITH MIGRATION ================ 3848.63 PRESSURE: 296300 0 0 0 0 0 0 0 0 0 GPRESSURE: 296300 0 0 0 0 0 0 0 0 0 PRESSAVG: 296300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296300 0 0 0 0 0 0 0 0 0 ENERGY: 296300 1768.9181 3321.4048 3463.4837 738.2735 -37.0049 -1105.8473 0.0000 25236.3368 4830.6951 38216.2597 295.0857 33385.5646 38255.3743 299.1968 LDB: ============= START OF LOAD BALANCING ============== 3849.94 LDB: ============== END OF LOAD BALANCING =============== 3849.94 LDB: =============== DONE WITH MIGRATION ================ 3849.94 PRESSURE: 296400 0 0 0 0 0 0 0 0 0 GPRESSURE: 296400 0 0 0 0 0 0 0 0 0 PRESSAVG: 296400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296400 0 0 0 0 0 0 0 0 0 ENERGY: 296400 1732.0463 3349.2469 3491.3878 729.9291 -37.1098 -1106.5897 0.0000 25231.0305 4831.4376 38221.3786 295.1311 33389.9411 38261.0121 297.3381 PRESSURE: 296500 0 0 0 0 0 0 0 0 0 GPRESSURE: 296500 0 0 0 0 0 0 0 0 0 PRESSAVG: 296500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296500 0 0 0 0 0 0 0 0 0 ENERGY: 296500 1726.4869 3341.4698 3443.3468 726.8854 -36.8632 -1092.4032 0.0000 25245.3265 4959.8679 38314.1169 302.9763 33354.2490 38353.9298 299.6663 PRESSURE: 296600 0 0 0 0 0 0 0 0 0 GPRESSURE: 296600 0 0 0 0 0 0 0 0 0 PRESSAVG: 296600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296600 0 0 0 0 0 0 0 0 0 ENERGY: 296600 1749.3845 3295.5224 3523.6350 709.0279 -37.4707 -1057.9735 0.0000 25217.1821 4895.3600 38294.6676 299.0358 33399.3076 38335.7932 300.6408 PRESSURE: 296700 0 0 0 0 0 0 0 0 0 GPRESSURE: 296700 0 0 0 0 0 0 0 0 0 PRESSAVG: 296700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296700 0 0 0 0 0 0 0 0 0 ENERGY: 296700 1722.5921 3390.7361 3475.3834 687.2877 -37.0357 -1090.3655 0.0000 25217.2048 4961.4512 38327.2541 303.0731 33365.8029 38372.0141 301.1308 PRESSURE: 296800 0 0 0 0 0 0 0 0 0 GPRESSURE: 296800 0 0 0 0 0 0 0 0 0 PRESSAVG: 296800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296800 0 0 0 0 0 0 0 0 0 ENERGY: 296800 1757.9101 3353.4171 3456.9844 728.3806 -36.5247 -1070.8153 0.0000 25197.4992 4986.7241 38373.5756 304.6169 33386.8515 38417.6021 302.3649 PRESSURE: 296900 0 0 0 0 0 0 0 0 0 GPRESSURE: 296900 0 0 0 0 0 0 0 0 0 PRESSAVG: 296900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 296900 0 0 0 0 0 0 0 0 0 ENERGY: 296900 1783.1020 3376.8055 3497.9994 716.5793 -36.8395 -1076.5355 0.0000 25180.3628 4932.6759 38374.1499 301.3153 33441.4740 38418.4301 303.3516 PRESSURE: 297000 0 0 0 0 0 0 0 0 0 GPRESSURE: 297000 0 0 0 0 0 0 0 0 0 PRESSAVG: 297000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297000 0 0 0 0 0 0 0 0 0 TIMING: 297000 CPU: 3829.76, 0.0128384/step Wall: 3857.61, 0.0129353/step, 0.736596 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 297000 1770.3605 3386.6948 3516.3036 700.7922 -37.5968 -1047.1322 0.0000 25189.5793 4933.0396 38412.0411 301.3375 33479.0015 38454.9047 303.2992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 297000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 297000 WRITING COORDINATES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 297100 0 0 0 0 0 0 0 0 0 GPRESSURE: 297100 0 0 0 0 0 0 0 0 0 PRESSAVG: 297100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297100 0 0 0 0 0 0 0 0 0 ENERGY: 297100 1793.6055 3323.4741 3503.3266 710.4322 -37.7542 -1103.5260 0.0000 25200.2216 4984.9809 38374.7607 304.5104 33389.7799 38415.9236 302.7131 PRESSURE: 297200 0 0 0 0 0 0 0 0 0 GPRESSURE: 297200 0 0 0 0 0 0 0 0 0 PRESSAVG: 297200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297200 0 0 0 0 0 0 0 0 0 ENERGY: 297200 1767.9087 3302.8554 3504.4584 756.6165 -39.2352 -1098.5323 0.0000 25213.7948 4975.4372 38383.3036 303.9274 33407.8663 38421.2629 303.5563 PRESSURE: 297300 0 0 0 0 0 0 0 0 0 GPRESSURE: 297300 0 0 0 0 0 0 0 0 0 PRESSAVG: 297300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297300 0 0 0 0 0 0 0 0 0 ENERGY: 297300 1745.6445 3302.8753 3538.1281 735.5080 -38.2403 -1049.6723 0.0000 25188.7653 4952.3607 38375.3694 302.5178 33423.0087 38421.0670 303.5461 PRESSURE: 297400 0 0 0 0 0 0 0 0 0 GPRESSURE: 297400 0 0 0 0 0 0 0 0 0 PRESSAVG: 297400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297400 0 0 0 0 0 0 0 0 0 ENERGY: 297400 1796.9655 3315.2971 3478.5858 727.9414 -38.3895 -1092.3642 0.0000 25217.0165 4965.9295 38370.9821 303.3466 33405.0526 38408.4954 302.9911 PRESSURE: 297500 0 0 0 0 0 0 0 0 0 GPRESSURE: 297500 0 0 0 0 0 0 0 0 0 PRESSAVG: 297500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297500 0 0 0 0 0 0 0 0 0 ENERGY: 297500 1715.6621 3370.3063 3480.5604 693.0269 -38.4096 -1094.8167 0.0000 25200.7564 4982.3935 38309.4792 304.3523 33327.0857 38351.5520 302.4697 PRESSURE: 297600 0 0 0 0 0 0 0 0 0 GPRESSURE: 297600 0 0 0 0 0 0 0 0 0 PRESSAVG: 297600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297600 0 0 0 0 0 0 0 0 0 ENERGY: 297600 1759.1883 3342.8277 3461.2835 740.4159 -38.1898 -1061.5178 0.0000 25213.7669 4963.3176 38381.0922 303.1871 33417.7746 38419.0226 302.3579 PRESSURE: 297700 0 0 0 0 0 0 0 0 0 GPRESSURE: 297700 0 0 0 0 0 0 0 0 0 PRESSAVG: 297700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297700 0 0 0 0 0 0 0 0 0 ENERGY: 297700 1774.4479 3327.8131 3451.0477 714.7656 -37.6198 -1074.5531 0.0000 25227.5058 4968.5646 38351.9719 303.5076 33383.4073 38394.2229 301.2197 PRESSURE: 297800 0 0 0 0 0 0 0 0 0 GPRESSURE: 297800 0 0 0 0 0 0 0 0 0 PRESSAVG: 297800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297800 0 0 0 0 0 0 0 0 0 ENERGY: 297800 1805.7778 3366.6151 3469.6794 709.3905 -37.2136 -1135.7025 0.0000 25254.4383 5014.2637 38447.2486 306.2991 33432.9849 38487.6889 302.3627 PRESSURE: 297900 0 0 0 0 0 0 0 0 0 GPRESSURE: 297900 0 0 0 0 0 0 0 0 0 PRESSAVG: 297900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 297900 0 0 0 0 0 0 0 0 0 ENERGY: 297900 1811.9897 3353.5934 3481.4047 698.6598 -36.3625 -1079.5667 0.0000 25231.7815 4966.8382 38428.3381 303.4021 33461.4999 38465.9738 304.6213 PRESSURE: 298000 0 0 0 0 0 0 0 0 0 GPRESSURE: 298000 0 0 0 0 0 0 0 0 0 PRESSAVG: 298000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298000 0 0 0 0 0 0 0 0 0 TIMING: 298000 CPU: 3842.59, 0.0128247/step Wall: 3870.53, 0.0129208/step, 0.732178 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 298000 1751.1452 3351.6444 3513.5133 686.8377 -37.4439 -1069.3547 0.0000 25221.9074 4943.3384 38361.5879 301.9666 33418.2495 38405.6178 302.6956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 298000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 298000 WRITING COORDINATES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 298100 0 0 0 0 0 0 0 0 0 GPRESSURE: 298100 0 0 0 0 0 0 0 0 0 PRESSAVG: 298100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298100 0 0 0 0 0 0 0 0 0 ENERGY: 298100 1764.2380 3308.5324 3470.2663 715.4568 -37.9938 -1074.1977 0.0000 25215.2626 4997.3080 38358.8726 305.2634 33361.5646 38401.4706 302.2789 PRESSURE: 298200 0 0 0 0 0 0 0 0 0 GPRESSURE: 298200 0 0 0 0 0 0 0 0 0 PRESSAVG: 298200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298200 0 0 0 0 0 0 0 0 0 ENERGY: 298200 1812.2374 3349.8630 3522.8802 728.5871 -38.2255 -1114.9877 0.0000 25225.8284 4965.4180 38451.6011 303.3154 33486.1830 38490.0331 302.7672 PRESSURE: 298300 0 0 0 0 0 0 0 0 0 GPRESSURE: 298300 0 0 0 0 0 0 0 0 0 PRESSAVG: 298300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298300 0 0 0 0 0 0 0 0 0 ENERGY: 298300 1785.2399 3282.6535 3525.8071 721.9341 -38.7602 -1077.9375 0.0000 25230.8256 5028.6946 38458.4572 307.1807 33429.7626 38500.1070 304.2152 PRESSURE: 298400 0 0 0 0 0 0 0 0 0 GPRESSURE: 298400 0 0 0 0 0 0 0 0 0 PRESSAVG: 298400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298400 0 0 0 0 0 0 0 0 0 ENERGY: 298400 1829.8115 3352.8062 3492.7918 710.5326 -37.8566 -1084.3925 0.0000 25221.7265 5003.8190 38489.2386 305.6611 33485.4195 38530.5830 304.8889 PRESSURE: 298500 0 0 0 0 0 0 0 0 0 GPRESSURE: 298500 0 0 0 0 0 0 0 0 0 PRESSAVG: 298500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298500 0 0 0 0 0 0 0 0 0 ENERGY: 298500 1765.1029 3372.8705 3495.2984 717.0273 -37.0849 -1034.3062 0.0000 25206.6464 4934.6056 38420.1602 301.4332 33485.5545 38455.7661 304.4618 PRESSURE: 298600 0 0 0 0 0 0 0 0 0 GPRESSURE: 298600 0 0 0 0 0 0 0 0 0 PRESSAVG: 298600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298600 0 0 0 0 0 0 0 0 0 ENERGY: 298600 1830.9773 3353.7195 3511.1853 727.8753 -36.9846 -1085.9889 0.0000 25197.1032 4986.6503 38484.5374 304.6124 33497.8871 38524.6803 305.3492 PRESSURE: 298700 0 0 0 0 0 0 0 0 0 GPRESSURE: 298700 0 0 0 0 0 0 0 0 0 PRESSAVG: 298700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298700 0 0 0 0 0 0 0 0 0 ENERGY: 298700 1814.2404 3417.3460 3481.3929 692.7164 -37.6568 -1062.2507 0.0000 25200.5465 4926.7689 38433.1035 300.9545 33506.3346 38473.8170 304.7982 PRESSURE: 298800 0 0 0 0 0 0 0 0 0 GPRESSURE: 298800 0 0 0 0 0 0 0 0 0 PRESSAVG: 298800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298800 0 0 0 0 0 0 0 0 0 ENERGY: 298800 1767.8477 3411.2901 3501.4592 706.7948 -37.5457 -1046.7615 0.0000 25186.3634 4879.6178 38369.0659 298.0742 33489.4481 38406.0779 302.2241 PRESSURE: 298900 0 0 0 0 0 0 0 0 0 GPRESSURE: 298900 0 0 0 0 0 0 0 0 0 PRESSAVG: 298900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 298900 0 0 0 0 0 0 0 0 0 ENERGY: 298900 1816.1563 3371.2603 3525.6586 729.1889 -37.1263 -1108.2697 0.0000 25235.2061 4904.9535 38437.0277 299.6219 33532.0741 38477.6534 303.5179 PRESSURE: 299000 0 0 0 0 0 0 0 0 0 GPRESSURE: 299000 0 0 0 0 0 0 0 0 0 PRESSAVG: 299000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299000 0 0 0 0 0 0 0 0 0 TIMING: 299000 CPU: 3855.43, 0.0128418/step Wall: 3883.47, 0.012939/step, 0.729619 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 299000 1798.4712 3303.3059 3530.5683 741.3759 -36.3800 -1105.7061 0.0000 25242.8586 4958.4466 38432.9402 302.8895 33474.4937 38468.6119 302.4599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 299000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 299000 WRITING COORDINATES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 299100 0 0 0 0 0 0 0 0 0 GPRESSURE: 299100 0 0 0 0 0 0 0 0 0 PRESSAVG: 299100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299100 0 0 0 0 0 0 0 0 0 ENERGY: 299100 1794.9246 3430.1029 3496.9208 706.7833 -36.2539 -1127.6205 0.0000 25225.3234 4878.3739 38368.5546 297.9982 33490.1806 38405.5312 303.7619 PRESSURE: 299200 0 0 0 0 0 0 0 0 0 GPRESSURE: 299200 0 0 0 0 0 0 0 0 0 PRESSAVG: 299200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299200 0 0 0 0 0 0 0 0 0 ENERGY: 299200 1742.9142 3326.8530 3486.6063 766.2611 -36.6045 -1145.9575 0.0000 25213.1201 4967.2087 38320.4014 303.4248 33353.1927 38361.0437 302.8537 PRESSURE: 299300 0 0 0 0 0 0 0 0 0 GPRESSURE: 299300 0 0 0 0 0 0 0 0 0 PRESSAVG: 299300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299300 0 0 0 0 0 0 0 0 0 ENERGY: 299300 1814.9747 3340.4464 3503.7924 707.3749 -36.1647 -1091.7345 0.0000 25180.7542 4852.3532 38271.7967 296.4087 33419.4435 38314.2806 299.5682 PRESSURE: 299400 0 0 0 0 0 0 0 0 0 GPRESSURE: 299400 0 0 0 0 0 0 0 0 0 PRESSAVG: 299400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299400 0 0 0 0 0 0 0 0 0 ENERGY: 299400 1728.7310 3351.3708 3532.8545 675.8144 -37.2791 -1051.4708 0.0000 25167.1870 4940.9934 38308.2013 301.8234 33367.2079 38349.1204 300.3754 PRESSURE: 299500 0 0 0 0 0 0 0 0 0 GPRESSURE: 299500 0 0 0 0 0 0 0 0 0 PRESSAVG: 299500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299500 0 0 0 0 0 0 0 0 0 ENERGY: 299500 1766.0961 3313.0403 3526.8389 733.8992 -36.7366 -1031.8193 0.0000 25177.8566 4836.0934 38285.2687 295.4155 33449.1753 38326.8857 300.1231 PRESSURE: 299600 0 0 0 0 0 0 0 0 0 GPRESSURE: 299600 0 0 0 0 0 0 0 0 0 PRESSAVG: 299600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299600 0 0 0 0 0 0 0 0 0 ENERGY: 299600 1755.6957 3385.7619 3471.9658 718.0752 -37.6125 -1111.8842 0.0000 25192.0484 4936.6825 38310.7328 301.5600 33374.0503 38352.0663 300.5986 PRESSURE: 299700 0 0 0 0 0 0 0 0 0 GPRESSURE: 299700 0 0 0 0 0 0 0 0 0 PRESSAVG: 299700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299700 0 0 0 0 0 0 0 0 0 ENERGY: 299700 1736.8410 3356.5944 3504.4428 736.3789 -38.5942 -1053.9321 0.0000 25182.6655 4916.7203 38341.1166 300.3406 33424.3964 38382.2788 300.5156 PRESSURE: 299800 0 0 0 0 0 0 0 0 0 GPRESSURE: 299800 0 0 0 0 0 0 0 0 0 PRESSAVG: 299800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299800 0 0 0 0 0 0 0 0 0 ENERGY: 299800 1780.6232 3374.3219 3511.4484 684.9021 -38.2428 -1105.5780 0.0000 25183.4690 4954.5221 38345.4659 302.6498 33390.9438 38385.6226 300.7676 PRESSURE: 299900 0 0 0 0 0 0 0 0 0 GPRESSURE: 299900 0 0 0 0 0 0 0 0 0 PRESSAVG: 299900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 299900 0 0 0 0 0 0 0 0 0 ENERGY: 299900 1801.2011 3291.7414 3489.0792 700.3377 -37.2717 -1088.6646 0.0000 25192.9774 4972.5115 38321.9121 303.7487 33349.4007 38367.2437 301.9159 PRESSURE: 300000 0 0 0 0 0 0 0 0 0 GPRESSURE: 300000 0 0 0 0 0 0 0 0 0 PRESSAVG: 300000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300000 0 0 0 0 0 0 0 0 0 TIMING: 300000 CPU: 3868.29, 0.0128645/step Wall: 3896.43, 0.0129606/step, 0.727236 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300000 1740.6635 3405.1110 3537.1113 695.8125 -37.1797 -1102.1193 0.0000 25205.0673 4889.4447 38333.9114 298.6745 33444.4666 38370.8535 302.7252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 300100 0 0 0 0 0 0 0 0 0 GPRESSURE: 300100 0 0 0 0 0 0 0 0 0 PRESSAVG: 300100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300100 0 0 0 0 0 0 0 0 0 ENERGY: 300100 1759.6650 3339.0252 3508.7960 704.4860 -36.5123 -1086.9075 0.0000 25220.1893 4893.3265 38302.0683 298.9116 33408.7417 38346.7199 301.1872 PRESSURE: 300200 0 0 0 0 0 0 0 0 0 GPRESSURE: 300200 0 0 0 0 0 0 0 0 0 PRESSAVG: 300200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300200 0 0 0 0 0 0 0 0 0 ENERGY: 300200 1741.3691 3291.7112 3485.4497 720.1818 -36.6840 -1053.7918 0.0000 25210.1471 4855.3655 38213.7486 296.5928 33358.3830 38252.4573 300.0022 LDB: ============= START OF LOAD BALANCING ============== 3900.39 LDB: ============== END OF LOAD BALANCING =============== 3900.39 LDB: =============== DONE WITH MIGRATION ================ 3900.39 PRESSURE: 300300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300300 0 0 0 0 0 0 0 0 0 ENERGY: 300300 1744.0761 3353.9109 3453.5456 714.0838 -36.3503 -1082.2404 0.0000 25218.7893 4871.3882 38237.2031 297.5715 33365.8149 38281.3391 298.6208 LDB: ============= START OF LOAD BALANCING ============== 3901.71 LDB: ============== END OF LOAD BALANCING =============== 3901.71 LDB: =============== DONE WITH MIGRATION ================ 3901.71 PRESSURE: 300400 0 0 0 0 0 0 0 0 0 GPRESSURE: 300400 0 0 0 0 0 0 0 0 0 PRESSAVG: 300400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300400 0 0 0 0 0 0 0 0 0 ENERGY: 300400 1773.6261 3346.4371 3482.8360 704.2680 -35.9332 -1096.5051 0.0000 25231.0930 4877.9083 38283.7302 297.9698 33405.8219 38324.4280 297.9268 PRESSURE: 300500 0 0 0 0 0 0 0 0 0 GPRESSURE: 300500 0 0 0 0 0 0 0 0 0 PRESSAVG: 300500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300500 0 0 0 0 0 0 0 0 0 ENERGY: 300500 1732.2574 3323.5979 3476.0378 700.1247 -36.5428 -1092.9583 0.0000 25198.7453 4870.6625 38171.9245 297.5272 33301.2620 38213.3560 296.6762 PRESSURE: 300600 0 0 0 0 0 0 0 0 0 GPRESSURE: 300600 0 0 0 0 0 0 0 0 0 PRESSAVG: 300600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300600 0 0 0 0 0 0 0 0 0 ENERGY: 300600 1708.1321 3270.7036 3503.5353 686.9768 -37.1892 -1042.2591 0.0000 25180.8237 4878.2947 38149.0179 297.9934 33270.7232 38191.0924 295.3475 PRESSURE: 300700 0 0 0 0 0 0 0 0 0 GPRESSURE: 300700 0 0 0 0 0 0 0 0 0 PRESSAVG: 300700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300700 0 0 0 0 0 0 0 0 0 ENERGY: 300700 1791.7051 3280.6885 3498.4833 714.6610 -37.4171 -1084.7231 0.0000 25208.8114 4892.1841 38264.3932 298.8418 33372.2091 38298.8348 297.2770 PRESSURE: 300800 0 0 0 0 0 0 0 0 0 GPRESSURE: 300800 0 0 0 0 0 0 0 0 0 PRESSAVG: 300800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300800 0 0 0 0 0 0 0 0 0 ENERGY: 300800 1739.1316 3184.5611 3508.6710 740.5696 -36.6947 -1051.4643 0.0000 25193.3381 4920.4176 38198.5300 300.5665 33278.1124 38240.3876 298.2069 PRESSURE: 300900 0 0 0 0 0 0 0 0 0 GPRESSURE: 300900 0 0 0 0 0 0 0 0 0 PRESSAVG: 300900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300900 0 0 0 0 0 0 0 0 0 ENERGY: 300900 1746.4697 3310.6266 3480.4839 723.6510 -36.8690 -1075.2443 0.0000 25211.4146 4923.9295 38284.4619 300.7810 33360.5324 38327.7356 298.7766 PRESSURE: 301000 0 0 0 0 0 0 0 0 0 GPRESSURE: 301000 0 0 0 0 0 0 0 0 0 PRESSAVG: 301000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301000 0 0 0 0 0 0 0 0 0 TIMING: 301000 CPU: 3881.16, 0.0128676/step Wall: 3909.4, 0.0129649/step, 0.723871 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 301000 1742.4052 3364.5852 3518.0336 732.5974 -38.3005 -1104.8612 0.0000 25233.4183 4858.5566 38306.4348 296.7877 33447.8782 38344.5180 297.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 301000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 301000 WRITING COORDINATES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 301100 0 0 0 0 0 0 0 0 0 GPRESSURE: 301100 0 0 0 0 0 0 0 0 0 PRESSAVG: 301100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301100 0 0 0 0 0 0 0 0 0 ENERGY: 301100 1745.1524 3376.7686 3524.2151 686.8623 -37.9101 -1052.8828 0.0000 25208.6079 4924.1942 38375.0077 300.7972 33450.8135 38421.7507 300.3794 PRESSURE: 301200 0 0 0 0 0 0 0 0 0 GPRESSURE: 301200 0 0 0 0 0 0 0 0 0 PRESSAVG: 301200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301200 0 0 0 0 0 0 0 0 0 ENERGY: 301200 1731.7702 3334.5788 3500.8693 716.4888 -37.9413 -1070.3275 0.0000 25212.8111 4893.8006 38282.0498 298.9406 33388.2493 38325.1726 299.6607 PRESSURE: 301300 0 0 0 0 0 0 0 0 0 GPRESSURE: 301300 0 0 0 0 0 0 0 0 0 PRESSAVG: 301300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301300 0 0 0 0 0 0 0 0 0 ENERGY: 301300 1777.9117 3290.2998 3498.6178 735.1077 -38.0388 -1094.5623 0.0000 25226.7722 4917.1703 38313.2783 300.3681 33396.1080 38353.4679 299.4765 PRESSURE: 301400 0 0 0 0 0 0 0 0 0 GPRESSURE: 301400 0 0 0 0 0 0 0 0 0 PRESSAVG: 301400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301400 0 0 0 0 0 0 0 0 0 ENERGY: 301400 1793.0761 3310.3726 3514.8508 720.6967 -37.3501 -1061.4231 0.0000 25208.2309 4912.7301 38361.1841 300.0969 33448.4539 38400.2461 301.3066 PRESSURE: 301500 0 0 0 0 0 0 0 0 0 GPRESSURE: 301500 0 0 0 0 0 0 0 0 0 PRESSAVG: 301500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301500 0 0 0 0 0 0 0 0 0 ENERGY: 301500 1746.5948 3383.5049 3474.5477 706.4274 -38.8161 -1075.8679 0.0000 25217.6269 4938.3047 38352.3223 301.6591 33414.0176 38392.4706 301.3453 PRESSURE: 301600 0 0 0 0 0 0 0 0 0 GPRESSURE: 301600 0 0 0 0 0 0 0 0 0 PRESSAVG: 301600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301600 0 0 0 0 0 0 0 0 0 ENERGY: 301600 1769.7110 3231.8419 3493.1193 705.3597 -38.7474 -1056.4834 0.0000 25244.9784 5042.2657 38392.0452 308.0097 33349.7796 38435.7436 302.3427 PRESSURE: 301700 0 0 0 0 0 0 0 0 0 GPRESSURE: 301700 0 0 0 0 0 0 0 0 0 PRESSAVG: 301700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301700 0 0 0 0 0 0 0 0 0 ENERGY: 301700 1772.7988 3318.4578 3465.1582 734.1573 -36.8555 -1108.9547 0.0000 25221.6276 4952.1839 38318.5734 302.5070 33366.3895 38361.0253 301.3348 PRESSURE: 301800 0 0 0 0 0 0 0 0 0 GPRESSURE: 301800 0 0 0 0 0 0 0 0 0 PRESSAVG: 301800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301800 0 0 0 0 0 0 0 0 0 ENERGY: 301800 1775.9988 3314.0976 3468.0966 713.8490 -36.8773 -1047.9691 0.0000 25204.0206 4877.5989 38268.8151 297.9509 33391.2162 38304.7068 299.5876 PRESSURE: 301900 0 0 0 0 0 0 0 0 0 GPRESSURE: 301900 0 0 0 0 0 0 0 0 0 PRESSAVG: 301900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 301900 0 0 0 0 0 0 0 0 0 ENERGY: 301900 1769.6447 3371.3587 3493.5105 698.0355 -36.7121 -1091.6546 0.0000 25204.4195 4845.0784 38253.6806 295.9644 33408.6022 38292.9134 299.2539 PRESSURE: 302000 0 0 0 0 0 0 0 0 0 GPRESSURE: 302000 0 0 0 0 0 0 0 0 0 PRESSAVG: 302000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302000 0 0 0 0 0 0 0 0 0 TIMING: 302000 CPU: 3893.99, 0.0128321/step Wall: 3922.33, 0.0129392/step, 0.718846 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 302000 1749.5053 3289.4260 3496.0353 740.5216 -37.5004 -1071.1557 0.0000 25205.9729 4807.4028 38180.2078 293.6629 33372.8050 38218.2930 297.2329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 302000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 302000 WRITING COORDINATES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 302100 0 0 0 0 0 0 0 0 0 GPRESSURE: 302100 0 0 0 0 0 0 0 0 0 PRESSAVG: 302100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302100 0 0 0 0 0 0 0 0 0 ENERGY: 302100 1747.9731 3340.1558 3499.8292 715.1613 -37.5322 -1075.6722 0.0000 25196.6853 4872.0257 38258.6260 297.6104 33386.6003 38295.5601 297.4995 PRESSURE: 302200 0 0 0 0 0 0 0 0 0 GPRESSURE: 302200 0 0 0 0 0 0 0 0 0 PRESSAVG: 302200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302200 0 0 0 0 0 0 0 0 0 ENERGY: 302200 1764.9694 3271.4020 3519.1752 727.6759 -36.9795 -1072.5332 0.0000 25216.0216 4848.1912 38237.9226 296.1545 33389.7315 38273.5004 298.2626 PRESSURE: 302300 0 0 0 0 0 0 0 0 0 GPRESSURE: 302300 0 0 0 0 0 0 0 0 0 PRESSAVG: 302300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302300 0 0 0 0 0 0 0 0 0 ENERGY: 302300 1748.5918 3353.0062 3482.1804 692.5839 -37.0926 -1073.5282 0.0000 25218.8564 4867.6049 38252.2028 297.3404 33384.5979 38289.1332 297.6156 PRESSURE: 302400 0 0 0 0 0 0 0 0 0 GPRESSURE: 302400 0 0 0 0 0 0 0 0 0 PRESSAVG: 302400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302400 0 0 0 0 0 0 0 0 0 ENERGY: 302400 1753.3285 3277.9010 3466.9634 714.7791 -36.9217 -1023.8273 0.0000 25199.8208 4915.9878 38268.0316 300.2959 33352.0438 38306.1774 299.2108 PRESSURE: 302500 0 0 0 0 0 0 0 0 0 GPRESSURE: 302500 0 0 0 0 0 0 0 0 0 PRESSAVG: 302500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302500 0 0 0 0 0 0 0 0 0 ENERGY: 302500 1737.2101 3289.9616 3475.5440 694.1033 -37.5048 -1050.0907 0.0000 25203.8071 4911.5656 38224.5962 300.0258 33313.0306 38266.2284 299.0224 PRESSURE: 302600 0 0 0 0 0 0 0 0 0 GPRESSURE: 302600 0 0 0 0 0 0 0 0 0 PRESSAVG: 302600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302600 0 0 0 0 0 0 0 0 0 ENERGY: 302600 1735.5107 3250.7377 3503.1700 699.8069 -37.7965 -1047.6518 0.0000 25189.7481 4860.4853 38154.0103 296.9055 33293.5251 38193.8224 296.1571 PRESSURE: 302700 0 0 0 0 0 0 0 0 0 GPRESSURE: 302700 0 0 0 0 0 0 0 0 0 PRESSAVG: 302700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302700 0 0 0 0 0 0 0 0 0 ENERGY: 302700 1756.4789 3254.3008 3474.2272 700.8801 -37.7176 -1086.1329 0.0000 25206.8778 4949.7856 38218.6999 302.3605 33268.9143 38256.7950 297.6942 PRESSURE: 302800 0 0 0 0 0 0 0 0 0 GPRESSURE: 302800 0 0 0 0 0 0 0 0 0 PRESSAVG: 302800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302800 0 0 0 0 0 0 0 0 0 ENERGY: 302800 1763.7851 3324.6237 3475.9618 697.9711 -38.6964 -1075.1502 0.0000 25192.0639 4964.2512 38304.8103 303.2441 33340.5591 38348.1956 298.9535 PRESSURE: 302900 0 0 0 0 0 0 0 0 0 GPRESSURE: 302900 0 0 0 0 0 0 0 0 0 PRESSAVG: 302900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 302900 0 0 0 0 0 0 0 0 0 ENERGY: 302900 1809.2690 3353.2762 3483.6308 717.7272 -38.8402 -1117.5466 0.0000 25210.1400 4881.2871 38298.9435 298.1762 33417.6564 38333.5330 301.4730 PRESSURE: 303000 0 0 0 0 0 0 0 0 0 GPRESSURE: 303000 0 0 0 0 0 0 0 0 0 PRESSAVG: 303000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303000 0 0 0 0 0 0 0 0 0 TIMING: 303000 CPU: 3906.84, 0.0128458/step Wall: 3935.28, 0.0129416/step, 0.715383 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 303000 1751.9257 3283.9052 3502.7013 734.7972 -38.9264 -1119.2035 0.0000 25232.0868 4812.3560 38159.6425 293.9655 33347.2865 38200.7851 298.3910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 303000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 303000 WRITING COORDINATES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 303100 0 0 0 0 0 0 0 0 0 GPRESSURE: 303100 0 0 0 0 0 0 0 0 0 PRESSAVG: 303100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303100 0 0 0 0 0 0 0 0 0 ENERGY: 303100 1779.7064 3310.6495 3469.8818 695.3644 -37.4074 -1063.3788 0.0000 25191.7880 4858.7686 38205.3725 296.8006 33346.6039 38239.3969 297.3178 PRESSURE: 303200 0 0 0 0 0 0 0 0 0 GPRESSURE: 303200 0 0 0 0 0 0 0 0 0 PRESSAVG: 303200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303200 0 0 0 0 0 0 0 0 0 ENERGY: 303200 1733.9151 3356.1989 3467.6058 710.4321 -38.0822 -1106.8205 0.0000 25233.4767 4836.9158 38193.6417 295.4657 33356.7258 38233.8061 297.3176 PRESSURE: 303300 0 0 0 0 0 0 0 0 0 GPRESSURE: 303300 0 0 0 0 0 0 0 0 0 PRESSAVG: 303300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303300 0 0 0 0 0 0 0 0 0 ENERGY: 303300 1753.4559 3252.5642 3444.7479 751.1309 -38.7216 -1074.4484 0.0000 25232.5426 4901.3562 38222.6276 299.4021 33321.2714 38264.7215 297.7142 PRESSURE: 303400 0 0 0 0 0 0 0 0 0 GPRESSURE: 303400 0 0 0 0 0 0 0 0 0 PRESSAVG: 303400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303400 0 0 0 0 0 0 0 0 0 ENERGY: 303400 1799.6171 3317.5030 3489.0862 724.0850 -38.0568 -1086.3489 0.0000 25257.8783 4818.4375 38282.2013 294.3370 33463.7638 38319.2970 298.4333 PRESSURE: 303500 0 0 0 0 0 0 0 0 0 GPRESSURE: 303500 0 0 0 0 0 0 0 0 0 PRESSAVG: 303500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303500 0 0 0 0 0 0 0 0 0 ENERGY: 303500 1726.0917 3285.3508 3464.8373 723.0780 -36.5800 -1048.3725 0.0000 25256.9160 4892.3158 38263.6371 298.8499 33371.3213 38305.1301 299.0051 PRESSURE: 303600 0 0 0 0 0 0 0 0 0 GPRESSURE: 303600 0 0 0 0 0 0 0 0 0 PRESSAVG: 303600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303600 0 0 0 0 0 0 0 0 0 ENERGY: 303600 1746.4452 3334.7853 3459.0544 699.3631 -37.8430 -1088.3169 0.0000 25237.8625 4891.8702 38243.2209 298.8227 33351.3506 38289.7408 297.5352 PRESSURE: 303700 0 0 0 0 0 0 0 0 0 GPRESSURE: 303700 0 0 0 0 0 0 0 0 0 PRESSAVG: 303700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303700 0 0 0 0 0 0 0 0 0 ENERGY: 303700 1746.9829 3312.9254 3497.7635 717.2447 -37.9562 -1130.2467 0.0000 25226.1211 4871.4788 38204.3134 297.5770 33332.8347 38238.5113 296.8037 PRESSURE: 303800 0 0 0 0 0 0 0 0 0 GPRESSURE: 303800 0 0 0 0 0 0 0 0 0 PRESSAVG: 303800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303800 0 0 0 0 0 0 0 0 0 ENERGY: 303800 1769.3594 3314.8886 3511.9248 709.5859 -38.0668 -1079.5943 0.0000 25214.2253 4852.9187 38255.2416 296.4433 33402.3229 38292.9381 296.8359 PRESSURE: 303900 0 0 0 0 0 0 0 0 0 GPRESSURE: 303900 0 0 0 0 0 0 0 0 0 PRESSAVG: 303900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 303900 0 0 0 0 0 0 0 0 0 ENERGY: 303900 1760.5829 3321.0993 3510.2138 688.7589 -36.5120 -1117.0438 0.0000 25214.2086 4937.8631 38279.1709 301.6322 33341.3078 38321.5710 299.1250 PRESSURE: 304000 0 0 0 0 0 0 0 0 0 GPRESSURE: 304000 0 0 0 0 0 0 0 0 0 PRESSAVG: 304000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304000 0 0 0 0 0 0 0 0 0 TIMING: 304000 CPU: 3919.69, 0.0128548/step Wall: 3948.23, 0.0129515/step, 0.712332 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 304000 1745.6084 3303.3018 3522.4639 694.5861 -36.6979 -1124.9262 0.0000 25241.0144 4927.8947 38273.2453 301.0232 33345.3506 38316.9747 299.8442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 304000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 304000 WRITING COORDINATES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 304100 0 0 0 0 0 0 0 0 0 GPRESSURE: 304100 0 0 0 0 0 0 0 0 0 PRESSAVG: 304100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304100 0 0 0 0 0 0 0 0 0 ENERGY: 304100 1761.5622 3337.6959 3467.5643 723.3318 -36.3719 -1066.3233 0.0000 25199.5670 4828.5509 38215.5769 294.9548 33387.0260 38257.6539 297.9891 PRESSURE: 304200 0 0 0 0 0 0 0 0 0 GPRESSURE: 304200 0 0 0 0 0 0 0 0 0 PRESSAVG: 304200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304200 0 0 0 0 0 0 0 0 0 ENERGY: 304200 1807.9921 3280.6130 3500.6595 720.1794 -36.4424 -1083.7836 0.0000 25210.7611 4846.7032 38246.6823 296.0636 33399.9791 38285.3220 297.4828 LDB: ============= START OF LOAD BALANCING ============== 3952.19 LDB: ============== END OF LOAD BALANCING =============== 3952.19 LDB: =============== DONE WITH MIGRATION ================ 3952.19 PRESSURE: 304300 0 0 0 0 0 0 0 0 0 GPRESSURE: 304300 0 0 0 0 0 0 0 0 0 PRESSAVG: 304300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304300 0 0 0 0 0 0 0 0 0 ENERGY: 304300 1734.1244 3317.0941 3494.9780 727.5287 -37.4283 -1135.1814 0.0000 25198.1351 4868.4863 38167.7370 297.3942 33299.2506 38211.9418 297.4208 LDB: ============= START OF LOAD BALANCING ============== 3953.51 LDB: ============== END OF LOAD BALANCING =============== 3953.51 LDB: =============== DONE WITH MIGRATION ================ 3953.51 PRESSURE: 304400 0 0 0 0 0 0 0 0 0 GPRESSURE: 304400 0 0 0 0 0 0 0 0 0 PRESSAVG: 304400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304400 0 0 0 0 0 0 0 0 0 ENERGY: 304400 1745.9021 3277.3274 3479.5128 726.8638 -36.2490 -1112.2049 0.0000 25189.1504 4931.0124 38201.3149 301.2137 33270.3025 38249.0551 297.5929 PRESSURE: 304500 0 0 0 0 0 0 0 0 0 GPRESSURE: 304500 0 0 0 0 0 0 0 0 0 PRESSAVG: 304500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304500 0 0 0 0 0 0 0 0 0 ENERGY: 304500 1745.7290 3255.2030 3461.4472 727.5654 -36.6701 -1044.2867 0.0000 25193.1498 4878.5219 38180.6595 298.0073 33302.1376 38222.8898 296.9670 PRESSURE: 304600 0 0 0 0 0 0 0 0 0 GPRESSURE: 304600 0 0 0 0 0 0 0 0 0 PRESSAVG: 304600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304600 0 0 0 0 0 0 0 0 0 ENERGY: 304600 1764.5603 3270.8827 3505.8111 723.6477 -36.9375 -1092.3750 0.0000 25208.1163 4914.9851 38258.6906 300.2346 33343.7055 38294.9969 298.6856 PRESSURE: 304700 0 0 0 0 0 0 0 0 0 GPRESSURE: 304700 0 0 0 0 0 0 0 0 0 PRESSAVG: 304700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304700 0 0 0 0 0 0 0 0 0 ENERGY: 304700 1816.4579 3355.4571 3536.3363 713.1286 -37.1922 -1088.0631 0.0000 25219.7254 4850.6234 38366.4733 296.3031 33515.8500 38405.0459 299.2703 PRESSURE: 304800 0 0 0 0 0 0 0 0 0 GPRESSURE: 304800 0 0 0 0 0 0 0 0 0 PRESSAVG: 304800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304800 0 0 0 0 0 0 0 0 0 ENERGY: 304800 1767.1646 3317.3785 3499.9621 706.4211 -36.9076 -1056.2219 0.0000 25191.5341 4985.9479 38375.2789 304.5694 33389.3310 38418.7594 301.3041 PRESSURE: 304900 0 0 0 0 0 0 0 0 0 GPRESSURE: 304900 0 0 0 0 0 0 0 0 0 PRESSAVG: 304900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 304900 0 0 0 0 0 0 0 0 0 ENERGY: 304900 1842.6443 3376.6006 3460.7433 713.0020 -37.4256 -1080.1066 0.0000 25221.6895 4833.9501 38331.0976 295.2846 33497.1475 38371.1498 302.1252 PRESSURE: 305000 0 0 0 0 0 0 0 0 0 GPRESSURE: 305000 0 0 0 0 0 0 0 0 0 PRESSAVG: 305000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305000 0 0 0 0 0 0 0 0 0 TIMING: 305000 CPU: 3932.57, 0.0128766/step Wall: 3961.2, 0.0129709/step, 0.709798 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 305000 1801.3783 3327.3325 3459.3787 709.7869 -37.8445 -1099.0782 0.0000 25207.6211 4957.2361 38325.8110 302.8156 33368.5749 38367.1105 300.6186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 305100 0 0 0 0 0 0 0 0 0 GPRESSURE: 305100 0 0 0 0 0 0 0 0 0 PRESSAVG: 305100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305100 0 0 0 0 0 0 0 0 0 ENERGY: 305100 1788.3245 3292.4753 3492.8557 772.8719 -37.9493 -1082.2908 0.0000 25206.0498 4945.4488 38377.7859 302.0955 33432.3371 38420.4427 302.3922 PRESSURE: 305200 0 0 0 0 0 0 0 0 0 GPRESSURE: 305200 0 0 0 0 0 0 0 0 0 PRESSAVG: 305200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305200 0 0 0 0 0 0 0 0 0 ENERGY: 305200 1734.9636 3269.7942 3525.5693 714.6759 -37.0704 -1025.7707 0.0000 25196.7843 4958.5292 38337.4755 302.8946 33378.9463 38378.8130 301.7853 PRESSURE: 305300 0 0 0 0 0 0 0 0 0 GPRESSURE: 305300 0 0 0 0 0 0 0 0 0 PRESSAVG: 305300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305300 0 0 0 0 0 0 0 0 0 ENERGY: 305300 1811.3471 3339.4121 3496.0867 687.7023 -37.4185 -1101.7489 0.0000 25208.7176 4845.6789 38249.7772 296.0010 33404.0984 38287.1857 299.2250 PRESSURE: 305400 0 0 0 0 0 0 0 0 0 GPRESSURE: 305400 0 0 0 0 0 0 0 0 0 PRESSAVG: 305400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305400 0 0 0 0 0 0 0 0 0 ENERGY: 305400 1723.9525 3330.0096 3487.9885 738.7747 -37.7379 -1106.6572 0.0000 25223.5937 4871.1079 38231.0317 297.5544 33359.9239 38269.9605 299.4023 PRESSURE: 305500 0 0 0 0 0 0 0 0 0 GPRESSURE: 305500 0 0 0 0 0 0 0 0 0 PRESSAVG: 305500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305500 0 0 0 0 0 0 0 0 0 ENERGY: 305500 1706.7449 3341.1147 3476.2907 728.6529 -36.9545 -1097.5191 0.0000 25207.5271 4919.8159 38245.6727 300.5297 33325.8568 38288.0176 296.3739 PRESSURE: 305600 0 0 0 0 0 0 0 0 0 GPRESSURE: 305600 0 0 0 0 0 0 0 0 0 PRESSAVG: 305600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305600 0 0 0 0 0 0 0 0 0 ENERGY: 305600 1774.5182 3324.2236 3482.0709 729.9716 -36.7829 -1096.7932 0.0000 25212.8643 4882.3129 38272.3854 298.2388 33390.0725 38315.1517 299.8139 PRESSURE: 305700 0 0 0 0 0 0 0 0 0 GPRESSURE: 305700 0 0 0 0 0 0 0 0 0 PRESSAVG: 305700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305700 0 0 0 0 0 0 0 0 0 ENERGY: 305700 1825.3464 3310.2564 3478.5876 723.2793 -37.9450 -1079.8899 0.0000 25214.6464 4898.2287 38332.5098 299.2111 33434.2811 38371.3923 301.1863 PRESSURE: 305800 0 0 0 0 0 0 0 0 0 GPRESSURE: 305800 0 0 0 0 0 0 0 0 0 PRESSAVG: 305800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305800 0 0 0 0 0 0 0 0 0 ENERGY: 305800 1770.5550 3266.7359 3469.7245 701.1401 -37.7078 -1029.1421 0.0000 25185.6094 4935.8328 38262.7478 301.5081 33326.9150 38307.1173 301.3046 PRESSURE: 305900 0 0 0 0 0 0 0 0 0 GPRESSURE: 305900 0 0 0 0 0 0 0 0 0 PRESSAVG: 305900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 305900 0 0 0 0 0 0 0 0 0 ENERGY: 305900 1727.1673 3334.0357 3484.9209 718.6860 -37.2292 -1108.7973 0.0000 25214.3621 4923.0915 38256.2370 300.7298 33333.1455 38298.1709 299.7546 PRESSURE: 306000 0 0 0 0 0 0 0 0 0 GPRESSURE: 306000 0 0 0 0 0 0 0 0 0 PRESSAVG: 306000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306000 0 0 0 0 0 0 0 0 0 TIMING: 306000 CPU: 3945.43, 0.0128626/step Wall: 3974.16, 0.0129581/step, 0.705497 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 306000 1720.4487 3257.2906 3458.9898 700.1656 -37.2433 -1024.8225 0.0000 25187.7862 4935.6197 38198.2348 301.4951 33262.6151 38237.4217 297.8299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 306000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 306000 WRITING COORDINATES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306100 0 0 0 0 0 0 0 0 0 GPRESSURE: 306100 0 0 0 0 0 0 0 0 0 PRESSAVG: 306100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306100 0 0 0 0 0 0 0 0 0 ENERGY: 306100 1747.3957 3357.4671 3453.6900 693.7151 -37.0548 -1074.5531 0.0000 25215.4999 4835.1686 38191.3285 295.3590 33356.1599 38229.8396 296.7127 PRESSURE: 306200 0 0 0 0 0 0 0 0 0 GPRESSURE: 306200 0 0 0 0 0 0 0 0 0 PRESSAVG: 306200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306200 0 0 0 0 0 0 0 0 0 ENERGY: 306200 1703.0618 3355.6108 3449.5167 714.8004 -36.2601 -1099.9794 0.0000 25203.7506 4938.1446 38228.6455 301.6494 33290.5008 38272.4938 298.5766 PRESSURE: 306300 0 0 0 0 0 0 0 0 0 GPRESSURE: 306300 0 0 0 0 0 0 0 0 0 PRESSAVG: 306300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306300 0 0 0 0 0 0 0 0 0 ENERGY: 306300 1806.5286 3376.8116 3476.0945 704.0225 -37.3139 -1112.0944 0.0000 25217.0647 4841.9923 38273.1059 295.7758 33431.1136 38311.8611 298.3766 PRESSURE: 306400 0 0 0 0 0 0 0 0 0 GPRESSURE: 306400 0 0 0 0 0 0 0 0 0 PRESSAVG: 306400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306400 0 0 0 0 0 0 0 0 0 ENERGY: 306400 1772.9300 3352.4921 3477.4309 718.3594 -37.6673 -1095.8146 0.0000 25241.6299 4856.7137 38286.0741 296.6751 33429.3603 38326.8232 300.2654 PRESSURE: 306500 0 0 0 0 0 0 0 0 0 GPRESSURE: 306500 0 0 0 0 0 0 0 0 0 PRESSAVG: 306500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306500 0 0 0 0 0 0 0 0 0 ENERGY: 306500 1761.7227 3337.7452 3514.9413 694.0105 -36.7766 -1083.9053 0.0000 25225.9274 4870.2234 38283.8886 297.5003 33413.6652 38327.1835 300.1494 PRESSURE: 306600 0 0 0 0 0 0 0 0 0 GPRESSURE: 306600 0 0 0 0 0 0 0 0 0 PRESSAVG: 306600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306600 0 0 0 0 0 0 0 0 0 ENERGY: 306600 1821.4975 3336.3094 3516.7228 700.4021 -36.8761 -1115.4971 0.0000 25223.1689 4833.4410 38279.1685 295.2535 33445.7275 38319.5977 298.8260 PRESSURE: 306700 0 0 0 0 0 0 0 0 0 GPRESSURE: 306700 0 0 0 0 0 0 0 0 0 PRESSAVG: 306700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306700 0 0 0 0 0 0 0 0 0 ENERGY: 306700 1753.8900 3365.7461 3503.6094 738.2084 -37.6116 -1091.1874 0.0000 25166.8147 4916.2559 38315.7256 300.3123 33399.4697 38357.1637 300.5240 PRESSURE: 306800 0 0 0 0 0 0 0 0 0 GPRESSURE: 306800 0 0 0 0 0 0 0 0 0 PRESSAVG: 306800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306800 0 0 0 0 0 0 0 0 0 ENERGY: 306800 1759.9307 3398.7893 3520.5531 705.7062 -37.1069 -1107.2645 0.0000 25203.4546 4866.2302 38310.2927 297.2564 33444.0625 38351.0665 300.2450 PRESSURE: 306900 0 0 0 0 0 0 0 0 0 GPRESSURE: 306900 0 0 0 0 0 0 0 0 0 PRESSAVG: 306900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 306900 0 0 0 0 0 0 0 0 0 ENERGY: 306900 1753.7425 3341.7113 3498.7093 712.4873 -37.0624 -1068.2074 0.0000 25196.7086 4851.7505 38249.8397 296.3719 33398.0892 38283.3893 299.3331 PRESSURE: 307000 0 0 0 0 0 0 0 0 0 GPRESSURE: 307000 0 0 0 0 0 0 0 0 0 PRESSAVG: 307000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307000 0 0 0 0 0 0 0 0 0 TIMING: 307000 CPU: 3958.29, 0.0128526/step Wall: 3987.1, 0.0129444/step, 0.701156 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 307000 1731.4442 3370.0163 3482.7730 712.5266 -37.1761 -1113.9040 0.0000 25224.6023 4896.6210 38266.9033 299.1129 33370.2823 38308.2266 296.3875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 307000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 307000 WRITING COORDINATES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 307100 0 0 0 0 0 0 0 0 0 GPRESSURE: 307100 0 0 0 0 0 0 0 0 0 PRESSAVG: 307100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307100 0 0 0 0 0 0 0 0 0 ENERGY: 307100 1744.7431 3312.5537 3467.4128 720.6692 -37.7110 -1095.9379 0.0000 25201.7503 4861.6198 38175.1000 296.9748 33313.4802 38216.6254 298.0648 PRESSURE: 307200 0 0 0 0 0 0 0 0 0 GPRESSURE: 307200 0 0 0 0 0 0 0 0 0 PRESSAVG: 307200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307200 0 0 0 0 0 0 0 0 0 ENERGY: 307200 1718.3269 3304.4650 3493.6407 716.7001 -37.2089 -1100.8852 0.0000 25195.9162 4921.2965 38212.2513 300.6202 33290.9548 38253.1715 297.9818 PRESSURE: 307300 0 0 0 0 0 0 0 0 0 GPRESSURE: 307300 0 0 0 0 0 0 0 0 0 PRESSAVG: 307300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307300 0 0 0 0 0 0 0 0 0 ENERGY: 307300 1732.8720 3340.8659 3499.9386 683.5090 -37.0352 -1063.2878 0.0000 25199.0139 4826.0006 38181.8768 294.7990 33355.8762 38223.2965 295.6354 PRESSURE: 307400 0 0 0 0 0 0 0 0 0 GPRESSURE: 307400 0 0 0 0 0 0 0 0 0 PRESSAVG: 307400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307400 0 0 0 0 0 0 0 0 0 ENERGY: 307400 1699.9179 3261.1669 3468.1858 748.8075 -35.8603 -1061.1978 0.0000 25188.3124 4923.7793 38193.1116 300.7718 33269.3323 38232.8287 297.7696 PRESSURE: 307500 0 0 0 0 0 0 0 0 0 GPRESSURE: 307500 0 0 0 0 0 0 0 0 0 PRESSAVG: 307500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307500 0 0 0 0 0 0 0 0 0 ENERGY: 307500 1761.4956 3413.1390 3473.9401 691.9832 -36.3496 -1085.3962 0.0000 25205.6936 4790.7067 38215.2122 292.6430 33424.5056 38255.4398 296.8060 PRESSURE: 307600 0 0 0 0 0 0 0 0 0 GPRESSURE: 307600 0 0 0 0 0 0 0 0 0 PRESSAVG: 307600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307600 0 0 0 0 0 0 0 0 0 ENERGY: 307600 1711.9502 3420.0097 3498.4311 688.1320 -36.2254 -1112.0448 0.0000 25189.3302 4870.7727 38230.3557 297.5339 33359.5830 38265.6540 296.9593 PRESSURE: 307700 0 0 0 0 0 0 0 0 0 GPRESSURE: 307700 0 0 0 0 0 0 0 0 0 PRESSAVG: 307700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307700 0 0 0 0 0 0 0 0 0 ENERGY: 307700 1704.3349 3377.4072 3482.1751 699.1558 -36.8788 -1107.3061 0.0000 25191.3562 4882.0762 38192.3206 298.2244 33310.2445 38232.6075 297.4177 PRESSURE: 307800 0 0 0 0 0 0 0 0 0 GPRESSURE: 307800 0 0 0 0 0 0 0 0 0 PRESSAVG: 307800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307800 0 0 0 0 0 0 0 0 0 ENERGY: 307800 1729.6083 3267.0076 3459.8636 746.3006 -37.4449 -1102.0956 0.0000 25186.8377 4910.3989 38160.4762 299.9545 33250.0773 38200.0278 296.5416 PRESSURE: 307900 0 0 0 0 0 0 0 0 0 GPRESSURE: 307900 0 0 0 0 0 0 0 0 0 PRESSAVG: 307900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 307900 0 0 0 0 0 0 0 0 0 ENERGY: 307900 1707.8262 3324.5004 3479.7332 732.3109 -37.4992 -1100.9514 0.0000 25199.8140 4866.0706 38171.8046 297.2467 33305.7341 38214.0005 295.7624 PRESSURE: 308000 0 0 0 0 0 0 0 0 0 GPRESSURE: 308000 0 0 0 0 0 0 0 0 0 PRESSAVG: 308000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308000 0 0 0 0 0 0 0 0 0 TIMING: 308000 CPU: 3971.14, 0.0128521/step Wall: 4000.05, 0.0129475/step, 0.697725 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 308000 1742.1360 3272.3332 3477.0444 715.1337 -38.2531 -1066.4421 0.0000 25217.5444 4881.0735 38200.5702 298.1631 33319.4966 38238.1681 297.4072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 308000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 308000 WRITING COORDINATES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 308100 0 0 0 0 0 0 0 0 0 GPRESSURE: 308100 0 0 0 0 0 0 0 0 0 PRESSAVG: 308100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308100 0 0 0 0 0 0 0 0 0 ENERGY: 308100 1736.1228 3313.6835 3474.8320 699.3921 -37.4875 -1088.2023 0.0000 25222.1041 4865.5567 38186.0013 297.2153 33320.4446 38229.6785 296.7525 PRESSURE: 308200 0 0 0 0 0 0 0 0 0 GPRESSURE: 308200 0 0 0 0 0 0 0 0 0 PRESSAVG: 308200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308200 0 0 0 0 0 0 0 0 0 ENERGY: 308200 1687.0575 3391.4017 3479.7301 695.4859 -37.2807 -1098.3666 0.0000 25202.7601 4866.7142 38187.5021 297.2860 33320.7879 38226.6629 296.8485 LDB: ============= START OF LOAD BALANCING ============== 4004 LDB: ============== END OF LOAD BALANCING =============== 4004 LDB: =============== DONE WITH MIGRATION ================ 4004 PRESSURE: 308300 0 0 0 0 0 0 0 0 0 GPRESSURE: 308300 0 0 0 0 0 0 0 0 0 PRESSAVG: 308300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308300 0 0 0 0 0 0 0 0 0 ENERGY: 308300 1757.0980 3265.7628 3488.8145 720.8594 -37.1995 -1080.6622 0.0000 25184.5681 4894.3143 38193.5554 298.9720 33299.2410 38227.2650 297.4859 LDB: ============= START OF LOAD BALANCING ============== 4005.32 LDB: ============== END OF LOAD BALANCING =============== 4005.32 LDB: =============== DONE WITH MIGRATION ================ 4005.32 PRESSURE: 308400 0 0 0 0 0 0 0 0 0 GPRESSURE: 308400 0 0 0 0 0 0 0 0 0 PRESSAVG: 308400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308400 0 0 0 0 0 0 0 0 0 ENERGY: 308400 1718.0412 3259.7910 3534.7190 738.2260 -36.7846 -1073.1302 0.0000 25199.9732 4788.7043 38129.5398 292.5207 33340.8356 38171.5577 297.1281 PRESSURE: 308500 0 0 0 0 0 0 0 0 0 GPRESSURE: 308500 0 0 0 0 0 0 0 0 0 PRESSAVG: 308500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308500 0 0 0 0 0 0 0 0 0 ENERGY: 308500 1712.4314 3404.5704 3488.3072 713.7965 -37.2944 -1128.0537 0.0000 25210.6919 4782.4126 38146.8619 292.1364 33364.4493 38186.2121 296.0022 PRESSURE: 308600 0 0 0 0 0 0 0 0 0 GPRESSURE: 308600 0 0 0 0 0 0 0 0 0 PRESSAVG: 308600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308600 0 0 0 0 0 0 0 0 0 ENERGY: 308600 1747.6057 3311.9263 3467.6446 713.9028 -36.9426 -1064.7516 0.0000 25198.1406 4856.5050 38194.0308 296.6624 33337.5258 38236.6663 297.4517 PRESSURE: 308700 0 0 0 0 0 0 0 0 0 GPRESSURE: 308700 0 0 0 0 0 0 0 0 0 PRESSAVG: 308700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308700 0 0 0 0 0 0 0 0 0 ENERGY: 308700 1748.1384 3254.2422 3494.4164 728.9190 -36.1489 -1101.7706 0.0000 25215.0576 4866.4178 38169.2719 297.2679 33302.8540 38204.1115 297.1025 PRESSURE: 308800 0 0 0 0 0 0 0 0 0 GPRESSURE: 308800 0 0 0 0 0 0 0 0 0 PRESSAVG: 308800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308800 0 0 0 0 0 0 0 0 0 ENERGY: 308800 1781.1922 3393.4698 3500.8111 713.3435 -37.5443 -1181.2596 0.0000 25226.0233 4842.4358 38238.4718 295.8029 33396.0360 38278.9023 297.2284 PRESSURE: 308900 0 0 0 0 0 0 0 0 0 GPRESSURE: 308900 0 0 0 0 0 0 0 0 0 PRESSAVG: 308900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 308900 0 0 0 0 0 0 0 0 0 ENERGY: 308900 1773.9008 3373.3594 3490.1021 696.4516 -37.6011 -1055.8807 0.0000 25216.0895 4791.9969 38248.4185 292.7218 33456.4216 38280.8590 297.9316 PRESSURE: 309000 0 0 0 0 0 0 0 0 0 GPRESSURE: 309000 0 0 0 0 0 0 0 0 0 PRESSAVG: 309000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309000 0 0 0 0 0 0 0 0 0 TIMING: 309000 CPU: 3984, 0.0128602/step Wall: 4013, 0.0129552/step, 0.694545 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 309000 1726.6626 3348.7020 3505.8172 726.8363 -36.6564 -1082.2288 0.0000 25209.1107 4851.4914 38249.7349 296.3561 33398.2435 38289.0279 297.7495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 309000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 309000 WRITING COORDINATES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 309100 0 0 0 0 0 0 0 0 0 GPRESSURE: 309100 0 0 0 0 0 0 0 0 0 PRESSAVG: 309100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309100 0 0 0 0 0 0 0 0 0 ENERGY: 309100 1748.5567 3331.7779 3473.7949 683.7751 -36.4602 -1088.5444 0.0000 25176.8640 4926.9863 38216.7503 300.9677 33289.7640 38259.5148 298.0481 PRESSURE: 309200 0 0 0 0 0 0 0 0 0 GPRESSURE: 309200 0 0 0 0 0 0 0 0 0 PRESSAVG: 309200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309200 0 0 0 0 0 0 0 0 0 ENERGY: 309200 1774.0686 3312.8764 3481.7144 722.8118 -38.2336 -1090.0982 0.0000 25190.4346 4908.3024 38261.8765 299.8264 33353.5740 38297.9325 299.7282 PRESSURE: 309300 0 0 0 0 0 0 0 0 0 GPRESSURE: 309300 0 0 0 0 0 0 0 0 0 PRESSAVG: 309300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309300 0 0 0 0 0 0 0 0 0 ENERGY: 309300 1776.4029 3342.0739 3507.6761 718.0338 -37.9364 -1132.3322 0.0000 25199.5594 4873.5396 38247.0171 297.7029 33373.4775 38292.9563 299.1683 PRESSURE: 309400 0 0 0 0 0 0 0 0 0 GPRESSURE: 309400 0 0 0 0 0 0 0 0 0 PRESSAVG: 309400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309400 0 0 0 0 0 0 0 0 0 ENERGY: 309400 1814.8645 3287.8258 3457.7851 713.2322 -38.3087 -1109.7744 0.0000 25223.4472 4914.6385 38263.7103 300.2135 33349.0717 38300.5167 298.5825 PRESSURE: 309500 0 0 0 0 0 0 0 0 0 GPRESSURE: 309500 0 0 0 0 0 0 0 0 0 PRESSAVG: 309500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309500 0 0 0 0 0 0 0 0 0 ENERGY: 309500 1737.2240 3291.8460 3514.0318 701.4705 -37.8537 -1122.2741 0.0000 25250.8046 4933.5342 38268.7833 301.3677 33335.2491 38311.5028 299.6006 PRESSURE: 309600 0 0 0 0 0 0 0 0 0 GPRESSURE: 309600 0 0 0 0 0 0 0 0 0 PRESSAVG: 309600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309600 0 0 0 0 0 0 0 0 0 ENERGY: 309600 1696.3871 3295.5816 3518.2145 757.8379 -38.1690 -1118.1166 0.0000 25213.9614 4909.4071 38235.1041 299.8939 33325.6970 38276.2109 298.7826 PRESSURE: 309700 0 0 0 0 0 0 0 0 0 GPRESSURE: 309700 0 0 0 0 0 0 0 0 0 PRESSAVG: 309700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309700 0 0 0 0 0 0 0 0 0 ENERGY: 309700 1735.3626 3354.5722 3446.3065 716.5700 -38.0401 -1128.9098 0.0000 25193.6228 4886.5243 38166.0084 298.4961 33279.4842 38209.5253 298.1365 PRESSURE: 309800 0 0 0 0 0 0 0 0 0 GPRESSURE: 309800 0 0 0 0 0 0 0 0 0 PRESSAVG: 309800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309800 0 0 0 0 0 0 0 0 0 ENERGY: 309800 1713.3211 3379.3663 3501.4656 694.2372 -37.8062 -1067.8047 0.0000 25182.2625 4854.9300 38219.9717 296.5661 33365.0417 38255.2994 298.1354 PRESSURE: 309900 0 0 0 0 0 0 0 0 0 GPRESSURE: 309900 0 0 0 0 0 0 0 0 0 PRESSAVG: 309900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 309900 0 0 0 0 0 0 0 0 0 ENERGY: 309900 1761.4371 3341.8860 3508.3500 718.5390 -38.5409 -1137.9305 0.0000 25203.8131 4828.2437 38185.7974 294.9360 33357.5537 38225.3127 297.2671 PRESSURE: 310000 0 0 0 0 0 0 0 0 0 GPRESSURE: 310000 0 0 0 0 0 0 0 0 0 PRESSAVG: 310000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310000 0 0 0 0 0 0 0 0 0 TIMING: 310000 CPU: 3996.84, 0.0128414/step Wall: 4025.94, 0.0129363/step, 0.689934 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310000 1786.4668 3381.0067 3491.9576 682.1548 -37.8675 -1134.5467 0.0000 25200.8257 4824.2128 38194.2102 294.6898 33369.9974 38229.9866 297.6499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 310100 0 0 0 0 0 0 0 0 0 GPRESSURE: 310100 0 0 0 0 0 0 0 0 0 PRESSAVG: 310100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310100 0 0 0 0 0 0 0 0 0 ENERGY: 310100 1751.3278 3276.0973 3501.1484 714.9938 -37.3691 -1090.0438 0.0000 25193.2520 4811.8193 38121.2258 293.9327 33309.4065 38162.3700 296.1574 PRESSURE: 310200 0 0 0 0 0 0 0 0 0 GPRESSURE: 310200 0 0 0 0 0 0 0 0 0 PRESSAVG: 310200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310200 0 0 0 0 0 0 0 0 0 ENERGY: 310200 1695.8107 3263.5859 3503.8511 683.2923 -36.4633 -1117.5286 0.0000 25222.8470 4932.1389 38147.5339 301.2825 33215.3950 38188.7888 294.5792 PRESSURE: 310300 0 0 0 0 0 0 0 0 0 GPRESSURE: 310300 0 0 0 0 0 0 0 0 0 PRESSAVG: 310300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310300 0 0 0 0 0 0 0 0 0 ENERGY: 310300 1717.0746 3325.1040 3474.6360 704.3470 -36.5340 -1122.1409 0.0000 25229.0216 4872.9206 38164.4290 297.6651 33291.5083 38205.0589 295.8488 PRESSURE: 310400 0 0 0 0 0 0 0 0 0 GPRESSURE: 310400 0 0 0 0 0 0 0 0 0 PRESSAVG: 310400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310400 0 0 0 0 0 0 0 0 0 ENERGY: 310400 1742.7371 3284.7356 3508.8978 691.1143 -35.9992 -1064.2082 0.0000 25202.0867 4841.3906 38170.7546 295.7391 33329.3640 38208.7774 296.3476 PRESSURE: 310500 0 0 0 0 0 0 0 0 0 GPRESSURE: 310500 0 0 0 0 0 0 0 0 0 PRESSAVG: 310500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310500 0 0 0 0 0 0 0 0 0 ENERGY: 310500 1714.6831 3338.1928 3458.4927 737.2189 -38.0594 -1111.1226 0.0000 25210.6641 4861.2575 38171.3270 296.9527 33310.0694 38210.0889 294.9982 PRESSURE: 310600 0 0 0 0 0 0 0 0 0 GPRESSURE: 310600 0 0 0 0 0 0 0 0 0 PRESSAVG: 310600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310600 0 0 0 0 0 0 0 0 0 ENERGY: 310600 1732.5415 3320.0688 3462.6139 723.8321 -38.0807 -1078.5146 0.0000 25203.9299 4841.5451 38167.9359 295.7485 33326.3908 38200.5998 296.0105 PRESSURE: 310700 0 0 0 0 0 0 0 0 0 GPRESSURE: 310700 0 0 0 0 0 0 0 0 0 PRESSAVG: 310700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310700 0 0 0 0 0 0 0 0 0 ENERGY: 310700 1706.3547 3347.1856 3495.7297 691.4113 -36.9428 -1134.1032 0.0000 25224.5638 4919.1582 38213.3574 300.4896 33294.1991 38254.3635 297.2394 PRESSURE: 310800 0 0 0 0 0 0 0 0 0 GPRESSURE: 310800 0 0 0 0 0 0 0 0 0 PRESSAVG: 310800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310800 0 0 0 0 0 0 0 0 0 ENERGY: 310800 1756.2307 3288.9292 3507.7490 707.8555 -37.5261 -1055.9415 0.0000 25190.4530 4924.7555 38282.5053 300.8315 33357.7498 38323.3505 299.0289 PRESSURE: 310900 0 0 0 0 0 0 0 0 0 GPRESSURE: 310900 0 0 0 0 0 0 0 0 0 PRESSAVG: 310900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 310900 0 0 0 0 0 0 0 0 0 ENERGY: 310900 1700.5366 3364.9806 3476.5917 690.0414 -36.7376 -1045.5590 0.0000 25195.2946 4902.3384 38247.4867 299.4621 33345.1483 38282.1045 298.9913 PRESSURE: 311000 0 0 0 0 0 0 0 0 0 GPRESSURE: 311000 0 0 0 0 0 0 0 0 0 PRESSAVG: 311000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311000 0 0 0 0 0 0 0 0 0 TIMING: 311000 CPU: 4009.68, 0.0128427/step Wall: 4038.88, 0.012938/step, 0.686434 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 311000 1698.2801 3396.0565 3466.4557 696.6849 -36.9946 -1086.0865 0.0000 25205.4375 4887.0657 38226.8993 298.5292 33339.8336 38267.4290 298.2639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 311000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 311000 WRITING COORDINATES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311100 0 0 0 0 0 0 0 0 0 GPRESSURE: 311100 0 0 0 0 0 0 0 0 0 PRESSAVG: 311100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311100 0 0 0 0 0 0 0 0 0 ENERGY: 311100 1715.9462 3345.4789 3485.1734 711.5505 -37.4190 -1087.6928 0.0000 25198.7048 4924.5912 38256.3331 300.8214 33331.7419 38295.1834 299.0575 PRESSURE: 311200 0 0 0 0 0 0 0 0 0 GPRESSURE: 311200 0 0 0 0 0 0 0 0 0 PRESSAVG: 311200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311200 0 0 0 0 0 0 0 0 0 ENERGY: 311200 1750.0553 3379.6959 3465.5340 713.6028 -37.5996 -1077.1112 0.0000 25212.6083 4822.8166 38229.6019 294.6045 33406.7853 38270.0011 297.3203 PRESSURE: 311300 0 0 0 0 0 0 0 0 0 GPRESSURE: 311300 0 0 0 0 0 0 0 0 0 PRESSAVG: 311300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311300 0 0 0 0 0 0 0 0 0 ENERGY: 311300 1731.6331 3295.3431 3478.5452 731.1796 -37.5780 -1085.9374 0.0000 25207.5707 4897.0488 38217.8050 299.1390 33320.7562 38254.2281 298.6862 PRESSURE: 311400 0 0 0 0 0 0 0 0 0 GPRESSURE: 311400 0 0 0 0 0 0 0 0 0 PRESSAVG: 311400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311400 0 0 0 0 0 0 0 0 0 ENERGY: 311400 1749.8056 3361.6695 3499.8710 672.3768 -36.9915 -1077.5953 0.0000 25209.3538 4869.9633 38248.4533 297.4845 33378.4899 38287.7255 296.8276 PRESSURE: 311500 0 0 0 0 0 0 0 0 0 GPRESSURE: 311500 0 0 0 0 0 0 0 0 0 PRESSAVG: 311500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311500 0 0 0 0 0 0 0 0 0 ENERGY: 311500 1759.3563 3367.3954 3515.1240 682.1899 -37.3036 -1092.1360 0.0000 25190.3542 4786.4090 38171.3891 292.3805 33384.9801 38210.3434 297.2888 PRESSURE: 311600 0 0 0 0 0 0 0 0 0 GPRESSURE: 311600 0 0 0 0 0 0 0 0 0 PRESSAVG: 311600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311600 0 0 0 0 0 0 0 0 0 ENERGY: 311600 1714.7674 3334.4890 3518.4027 707.8722 -37.1977 -1028.6789 0.0000 25182.7363 4801.7505 38194.1414 293.3176 33392.3910 38238.4671 297.1702 PRESSURE: 311700 0 0 0 0 0 0 0 0 0 GPRESSURE: 311700 0 0 0 0 0 0 0 0 0 PRESSAVG: 311700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311700 0 0 0 0 0 0 0 0 0 ENERGY: 311700 1810.9465 3302.8343 3475.7388 717.3227 -37.0063 -1109.6885 0.0000 25196.0866 4802.1839 38158.4181 293.3441 33356.2341 38200.6676 297.1959 PRESSURE: 311800 0 0 0 0 0 0 0 0 0 GPRESSURE: 311800 0 0 0 0 0 0 0 0 0 PRESSAVG: 311800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311800 0 0 0 0 0 0 0 0 0 ENERGY: 311800 1694.4067 3306.4743 3458.8541 691.6771 -36.9147 -1055.0187 0.0000 25198.6700 4885.7765 38143.9253 298.4504 33258.1489 38185.5165 295.5942 PRESSURE: 311900 0 0 0 0 0 0 0 0 0 GPRESSURE: 311900 0 0 0 0 0 0 0 0 0 PRESSAVG: 311900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 311900 0 0 0 0 0 0 0 0 0 ENERGY: 311900 1736.8617 3299.6539 3489.2328 700.0777 -37.4418 -1050.1064 0.0000 25189.4342 4862.6795 38190.3916 297.0395 33327.7121 38229.1814 296.7485 PRESSURE: 312000 0 0 0 0 0 0 0 0 0 GPRESSURE: 312000 0 0 0 0 0 0 0 0 0 PRESSAVG: 312000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312000 0 0 0 0 0 0 0 0 0 TIMING: 312000 CPU: 4022.54, 0.0128586/step Wall: 4051.83, 0.012955/step, 0.683738 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 312000 1693.8896 3367.6293 3471.3287 727.0255 -37.3161 -1061.5980 0.0000 25205.7796 4855.5078 38222.2463 296.6014 33366.7386 38263.3705 298.3827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 312000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 312000 WRITING COORDINATES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 312100 0 0 0 0 0 0 0 0 0 GPRESSURE: 312100 0 0 0 0 0 0 0 0 0 PRESSAVG: 312100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312100 0 0 0 0 0 0 0 0 0 ENERGY: 312100 1756.6729 3264.0202 3518.7454 709.5090 -37.6341 -1090.7903 0.0000 25217.5961 4928.5066 38266.6257 301.0606 33338.1191 38308.5770 298.2446 PRESSURE: 312200 0 0 0 0 0 0 0 0 0 GPRESSURE: 312200 0 0 0 0 0 0 0 0 0 PRESSAVG: 312200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312200 0 0 0 0 0 0 0 0 0 ENERGY: 312200 1701.0292 3409.1826 3488.1435 692.1919 -38.1095 -1086.6838 0.0000 25222.0983 4906.1224 38293.9745 299.6933 33387.8521 38328.9959 299.7400 LDB: ============= START OF LOAD BALANCING ============== 4055.79 LDB: ============== END OF LOAD BALANCING =============== 4055.79 LDB: =============== DONE WITH MIGRATION ================ 4055.79 PRESSURE: 312300 0 0 0 0 0 0 0 0 0 GPRESSURE: 312300 0 0 0 0 0 0 0 0 0 PRESSAVG: 312300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312300 0 0 0 0 0 0 0 0 0 ENERGY: 312300 1733.3817 3289.9658 3523.8629 729.0011 -39.0302 -1094.7044 0.0000 25218.5238 4905.2383 38266.2391 299.6393 33361.0007 38305.4951 299.0373 LDB: ============= START OF LOAD BALANCING ============== 4057.1 LDB: ============== END OF LOAD BALANCING =============== 4057.1 LDB: =============== DONE WITH MIGRATION ================ 4057.1 PRESSURE: 312400 0 0 0 0 0 0 0 0 0 GPRESSURE: 312400 0 0 0 0 0 0 0 0 0 PRESSAVG: 312400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312400 0 0 0 0 0 0 0 0 0 ENERGY: 312400 1714.6595 3342.1009 3515.8600 710.6610 -38.3352 -1086.2835 0.0000 25197.4353 4824.4377 38180.5357 294.7035 33356.0980 38225.0590 296.2338 PRESSURE: 312500 0 0 0 0 0 0 0 0 0 GPRESSURE: 312500 0 0 0 0 0 0 0 0 0 PRESSAVG: 312500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312500 0 0 0 0 0 0 0 0 0 ENERGY: 312500 1713.8984 3277.7770 3499.0425 724.8273 -36.6450 -1092.3123 0.0000 25203.3771 4854.1673 38144.1324 296.5196 33289.9651 38185.6977 295.8745 PRESSURE: 312600 0 0 0 0 0 0 0 0 0 GPRESSURE: 312600 0 0 0 0 0 0 0 0 0 PRESSAVG: 312600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312600 0 0 0 0 0 0 0 0 0 ENERGY: 312600 1771.4620 3282.2562 3496.7124 721.9365 -37.3733 -1112.2832 0.0000 25225.8490 4815.1001 38163.6596 294.1331 33348.5595 38208.3751 294.3144 PRESSURE: 312700 0 0 0 0 0 0 0 0 0 GPRESSURE: 312700 0 0 0 0 0 0 0 0 0 PRESSAVG: 312700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312700 0 0 0 0 0 0 0 0 0 ENERGY: 312700 1758.6611 3272.5161 3453.8846 754.6773 -37.1554 -1089.1115 0.0000 25210.1123 4854.8204 38178.4049 296.5594 33323.5845 38216.8836 295.3195 PRESSURE: 312800 0 0 0 0 0 0 0 0 0 GPRESSURE: 312800 0 0 0 0 0 0 0 0 0 PRESSAVG: 312800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312800 0 0 0 0 0 0 0 0 0 ENERGY: 312800 1832.1788 3320.5203 3463.9371 702.5064 -38.0007 -1103.3977 0.0000 25222.0671 4844.6241 38244.4355 295.9366 33399.8114 38281.9076 297.2760 PRESSURE: 312900 0 0 0 0 0 0 0 0 0 GPRESSURE: 312900 0 0 0 0 0 0 0 0 0 PRESSAVG: 312900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 312900 0 0 0 0 0 0 0 0 0 ENERGY: 312900 1746.0610 3282.1723 3471.7682 746.0181 -37.3404 -1075.3571 0.0000 25220.0344 4904.0401 38257.3966 299.5661 33353.3565 38298.4096 299.5274 PRESSURE: 313000 0 0 0 0 0 0 0 0 0 GPRESSURE: 313000 0 0 0 0 0 0 0 0 0 PRESSAVG: 313000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313000 0 0 0 0 0 0 0 0 0 TIMING: 313000 CPU: 4035.41, 0.012865/step Wall: 4064.79, 0.0129611/step, 0.680458 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 313000 1804.0841 3387.2915 3508.3462 714.9778 -37.0043 -1071.9821 0.0000 25214.3299 4792.5360 38312.5791 292.7548 33520.0431 38349.4827 299.2889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 313000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 313000 WRITING COORDINATES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 313100 0 0 0 0 0 0 0 0 0 GPRESSURE: 313100 0 0 0 0 0 0 0 0 0 PRESSAVG: 313100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313100 0 0 0 0 0 0 0 0 0 ENERGY: 313100 1763.0660 3282.0903 3456.1378 745.2057 -36.2067 -1082.8795 0.0000 25211.6991 4845.2876 38184.4004 295.9771 33339.1128 38225.8757 298.3687 PRESSURE: 313200 0 0 0 0 0 0 0 0 0 GPRESSURE: 313200 0 0 0 0 0 0 0 0 0 PRESSAVG: 313200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313200 0 0 0 0 0 0 0 0 0 ENERGY: 313200 1746.0327 3310.7295 3493.7605 718.8272 -37.5336 -1097.5621 0.0000 25207.9262 4809.2207 38151.4011 293.7740 33342.1805 38193.5226 296.2149 PRESSURE: 313300 0 0 0 0 0 0 0 0 0 GPRESSURE: 313300 0 0 0 0 0 0 0 0 0 PRESSAVG: 313300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313300 0 0 0 0 0 0 0 0 0 ENERGY: 313300 1768.9843 3283.2274 3492.9663 695.9677 -36.9682 -1109.7972 0.0000 25214.2168 4892.2171 38200.8142 298.8438 33308.5971 38238.4519 297.3807 PRESSURE: 313400 0 0 0 0 0 0 0 0 0 GPRESSURE: 313400 0 0 0 0 0 0 0 0 0 PRESSAVG: 313400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313400 0 0 0 0 0 0 0 0 0 ENERGY: 313400 1708.3265 3325.7146 3532.2764 693.2139 -37.1760 -1094.5235 0.0000 25210.0318 4891.6356 38229.4993 298.8083 33337.8638 38272.7105 296.5465 PRESSURE: 313500 0 0 0 0 0 0 0 0 0 GPRESSURE: 313500 0 0 0 0 0 0 0 0 0 PRESSAVG: 313500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313500 0 0 0 0 0 0 0 0 0 ENERGY: 313500 1665.4119 3249.0646 3483.2664 739.1499 -37.0230 -1081.3242 0.0000 25219.6330 4955.6754 38193.8539 302.7202 33238.1786 38235.6847 297.8831 PRESSURE: 313600 0 0 0 0 0 0 0 0 0 GPRESSURE: 313600 0 0 0 0 0 0 0 0 0 PRESSAVG: 313600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313600 0 0 0 0 0 0 0 0 0 ENERGY: 313600 1751.4180 3311.4970 3467.9603 697.4066 -36.5185 -1047.4561 0.0000 25211.8379 4911.9195 38268.0647 300.0474 33356.1452 38302.3178 298.5816 PRESSURE: 313700 0 0 0 0 0 0 0 0 0 GPRESSURE: 313700 0 0 0 0 0 0 0 0 0 PRESSAVG: 313700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313700 0 0 0 0 0 0 0 0 0 ENERGY: 313700 1731.6625 3310.6040 3540.8507 717.8492 -37.2400 -1101.3621 0.0000 25210.1672 4891.5815 38264.1130 298.8050 33372.5315 38302.1796 299.1991 PRESSURE: 313800 0 0 0 0 0 0 0 0 0 GPRESSURE: 313800 0 0 0 0 0 0 0 0 0 PRESSAVG: 313800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313800 0 0 0 0 0 0 0 0 0 ENERGY: 313800 1706.8291 3340.7963 3568.1530 721.8426 -37.8885 -1125.5631 0.0000 25201.4836 4893.1782 38268.8313 298.9026 33375.6531 38311.3985 298.7198 PRESSURE: 313900 0 0 0 0 0 0 0 0 0 GPRESSURE: 313900 0 0 0 0 0 0 0 0 0 PRESSAVG: 313900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 313900 0 0 0 0 0 0 0 0 0 ENERGY: 313900 1781.6843 3401.8505 3479.3662 693.8295 -38.1482 -1118.5926 0.0000 25208.2774 4881.0969 38289.3641 298.1646 33408.2672 38326.2524 301.3999 PRESSURE: 314000 0 0 0 0 0 0 0 0 0 GPRESSURE: 314000 0 0 0 0 0 0 0 0 0 PRESSAVG: 314000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314000 0 0 0 0 0 0 0 0 0 TIMING: 314000 CPU: 4048.26, 0.0128564/step Wall: 4077.75, 0.0129511/step, 0.676335 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 314000 1770.8553 3298.8166 3521.5109 717.8219 -36.8400 -1084.8634 0.0000 25204.5376 4906.1942 38298.0332 299.6976 33391.8390 38339.1828 299.7542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 314000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 314000 WRITING COORDINATES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 314100 0 0 0 0 0 0 0 0 0 GPRESSURE: 314100 0 0 0 0 0 0 0 0 0 PRESSAVG: 314100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314100 0 0 0 0 0 0 0 0 0 ENERGY: 314100 1755.2090 3310.2161 3481.7648 732.4412 -38.0218 -1079.1688 0.0000 25181.3709 4947.1392 38290.9506 302.1988 33343.8114 38332.5881 300.7503 PRESSURE: 314200 0 0 0 0 0 0 0 0 0 GPRESSURE: 314200 0 0 0 0 0 0 0 0 0 PRESSAVG: 314200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314200 0 0 0 0 0 0 0 0 0 ENERGY: 314200 1788.2029 3321.4606 3493.0621 701.6308 -37.3597 -1057.3172 0.0000 25202.0625 4858.4712 38270.2132 296.7825 33411.7420 38307.7174 299.5756 PRESSURE: 314300 0 0 0 0 0 0 0 0 0 GPRESSURE: 314300 0 0 0 0 0 0 0 0 0 PRESSAVG: 314300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314300 0 0 0 0 0 0 0 0 0 ENERGY: 314300 1800.5657 3315.5459 3516.7797 700.9739 -37.4834 -1088.9555 0.0000 25213.0638 4873.2467 38293.7368 297.6850 33420.4901 38333.8523 299.0536 PRESSURE: 314400 0 0 0 0 0 0 0 0 0 GPRESSURE: 314400 0 0 0 0 0 0 0 0 0 PRESSAVG: 314400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314400 0 0 0 0 0 0 0 0 0 ENERGY: 314400 1738.1957 3342.5172 3502.2561 711.4400 -37.2785 -1116.2065 0.0000 25221.6704 4905.0044 38267.5986 299.6250 33362.5943 38307.4305 299.9107 PRESSURE: 314500 0 0 0 0 0 0 0 0 0 GPRESSURE: 314500 0 0 0 0 0 0 0 0 0 PRESSAVG: 314500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314500 0 0 0 0 0 0 0 0 0 ENERGY: 314500 1814.1306 3282.7849 3464.0757 749.8221 -36.7571 -1109.3389 0.0000 25221.0819 4887.8220 38273.6211 298.5754 33385.7991 38312.8356 300.9389 PRESSURE: 314600 0 0 0 0 0 0 0 0 0 GPRESSURE: 314600 0 0 0 0 0 0 0 0 0 PRESSAVG: 314600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314600 0 0 0 0 0 0 0 0 0 ENERGY: 314600 1780.5930 3365.3028 3502.2815 700.0176 -35.6016 -1143.2937 0.0000 25227.5966 4877.4289 38274.3251 297.9405 33396.8963 38310.8350 300.3756 PRESSURE: 314700 0 0 0 0 0 0 0 0 0 GPRESSURE: 314700 0 0 0 0 0 0 0 0 0 PRESSAVG: 314700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314700 0 0 0 0 0 0 0 0 0 ENERGY: 314700 1751.0683 3267.6347 3531.0817 742.1179 -36.6708 -1065.7854 0.0000 25189.1050 4889.8131 38268.3645 298.6970 33378.5514 38307.8901 298.6061 PRESSURE: 314800 0 0 0 0 0 0 0 0 0 GPRESSURE: 314800 0 0 0 0 0 0 0 0 0 PRESSAVG: 314800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314800 0 0 0 0 0 0 0 0 0 ENERGY: 314800 1770.7308 3302.3574 3490.6342 701.7805 -37.8674 -1091.5750 0.0000 25199.3194 4885.2346 38220.6145 298.4173 33335.3799 38259.3742 297.1889 PRESSURE: 314900 0 0 0 0 0 0 0 0 0 GPRESSURE: 314900 0 0 0 0 0 0 0 0 0 PRESSAVG: 314900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 314900 0 0 0 0 0 0 0 0 0 ENERGY: 314900 1758.1878 3259.8200 3507.8586 720.5774 -37.9570 -1093.5178 0.0000 25215.8678 4916.6997 38247.5365 300.3394 33330.8368 38285.8129 298.4652 PRESSURE: 315000 0 0 0 0 0 0 0 0 0 GPRESSURE: 315000 0 0 0 0 0 0 0 0 0 PRESSAVG: 315000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315000 0 0 0 0 0 0 0 0 0 TIMING: 315000 CPU: 4061.12, 0.0128571/step Wall: 4090.7, 0.012952/step, 0.672786 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 315000 1733.4595 3330.3466 3516.1962 737.6926 -38.6369 -1087.5138 0.0000 25217.0231 4881.2094 38289.7767 298.1714 33408.5673 38328.4230 298.3788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 315100 0 0 0 0 0 0 0 0 0 GPRESSURE: 315100 0 0 0 0 0 0 0 0 0 PRESSAVG: 315100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315100 0 0 0 0 0 0 0 0 0 ENERGY: 315100 1781.3985 3293.8781 3544.1603 706.3799 -38.6207 -1084.4417 0.0000 25209.7269 4891.4310 38303.9124 298.7958 33412.4814 38346.2210 299.5909 PRESSURE: 315200 0 0 0 0 0 0 0 0 0 GPRESSURE: 315200 0 0 0 0 0 0 0 0 0 PRESSAVG: 315200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315200 0 0 0 0 0 0 0 0 0 ENERGY: 315200 1786.0464 3334.1166 3473.3952 696.1827 -38.4926 -1066.2380 0.0000 25208.4874 4844.5791 38238.0769 295.9339 33393.4978 38271.3014 299.2792 PRESSURE: 315300 0 0 0 0 0 0 0 0 0 GPRESSURE: 315300 0 0 0 0 0 0 0 0 0 PRESSAVG: 315300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315300 0 0 0 0 0 0 0 0 0 ENERGY: 315300 1781.6092 3267.7613 3470.1607 702.0196 -38.2834 -1108.3921 0.0000 25211.5318 4981.6612 38268.0683 304.3076 33286.4071 38307.8293 299.1826 PRESSURE: 315400 0 0 0 0 0 0 0 0 0 GPRESSURE: 315400 0 0 0 0 0 0 0 0 0 PRESSAVG: 315400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315400 0 0 0 0 0 0 0 0 0 ENERGY: 315400 1710.4024 3334.2315 3492.8036 722.5511 -38.0904 -1066.1399 0.0000 25209.2057 4862.1667 38227.1307 297.0082 33364.9640 38266.0728 297.5360 PRESSURE: 315500 0 0 0 0 0 0 0 0 0 GPRESSURE: 315500 0 0 0 0 0 0 0 0 0 PRESSAVG: 315500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315500 0 0 0 0 0 0 0 0 0 ENERGY: 315500 1764.8678 3347.1417 3485.6306 714.1088 -38.3702 -1130.1090 0.0000 25240.9732 4836.4205 38220.6634 295.4355 33384.2430 38262.0401 299.3691 PRESSURE: 315600 0 0 0 0 0 0 0 0 0 GPRESSURE: 315600 0 0 0 0 0 0 0 0 0 PRESSAVG: 315600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315600 0 0 0 0 0 0 0 0 0 ENERGY: 315600 1773.8130 3313.1720 3476.2597 718.4773 -37.7780 -1114.7264 0.0000 25222.4444 4843.9540 38195.6160 295.8957 33351.6620 38239.5502 297.6789 PRESSURE: 315700 0 0 0 0 0 0 0 0 0 GPRESSURE: 315700 0 0 0 0 0 0 0 0 0 PRESSAVG: 315700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315700 0 0 0 0 0 0 0 0 0 ENERGY: 315700 1743.2009 3305.9270 3467.3756 720.0733 -36.7507 -1056.3107 0.0000 25208.4686 4935.9207 38287.9046 301.5135 33351.9839 38323.5799 297.1675 PRESSURE: 315800 0 0 0 0 0 0 0 0 0 GPRESSURE: 315800 0 0 0 0 0 0 0 0 0 PRESSAVG: 315800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315800 0 0 0 0 0 0 0 0 0 ENERGY: 315800 1774.2305 3342.4024 3474.0320 711.1858 -36.9120 -1081.2946 0.0000 25214.4192 4901.7241 38299.7875 299.4246 33398.0634 38339.8260 299.8024 PRESSURE: 315900 0 0 0 0 0 0 0 0 0 GPRESSURE: 315900 0 0 0 0 0 0 0 0 0 PRESSAVG: 315900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 315900 0 0 0 0 0 0 0 0 0 ENERGY: 315900 1760.4294 3363.1288 3491.6166 683.7539 -37.2212 -1070.1557 0.0000 25200.0460 4839.8436 38231.4414 295.6446 33391.5978 38268.6814 299.8822 PRESSURE: 316000 0 0 0 0 0 0 0 0 0 GPRESSURE: 316000 0 0 0 0 0 0 0 0 0 PRESSAVG: 316000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316000 0 0 0 0 0 0 0 0 0 TIMING: 316000 CPU: 4073.98, 0.0128601/step Wall: 4103.65, 0.012955/step, 0.66934 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 316000 1775.0827 3310.3961 3456.7071 723.7133 -37.7560 -1090.9332 0.0000 25205.0087 4906.2734 38248.4920 299.7025 33342.2186 38284.0268 297.4866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 316000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 316000 WRITING COORDINATES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316100 0 0 0 0 0 0 0 0 0 GPRESSURE: 316100 0 0 0 0 0 0 0 0 0 PRESSAVG: 316100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316100 0 0 0 0 0 0 0 0 0 ENERGY: 316100 1776.2095 3335.1444 3486.4153 698.7616 -37.7408 -1065.9959 0.0000 25211.4828 4900.4442 38304.7210 299.3464 33404.2768 38339.8524 300.8190 PRESSURE: 316200 0 0 0 0 0 0 0 0 0 GPRESSURE: 316200 0 0 0 0 0 0 0 0 0 PRESSAVG: 316200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316200 0 0 0 0 0 0 0 0 0 ENERGY: 316200 1761.8486 3326.1304 3463.0029 718.3156 -37.5129 -1139.1531 0.0000 25227.3766 4941.2042 38261.2123 301.8363 33320.0081 38303.3464 298.4320 LDB: ============= START OF LOAD BALANCING ============== 4107.61 LDB: ============== END OF LOAD BALANCING =============== 4107.61 LDB: =============== DONE WITH MIGRATION ================ 4107.61 PRESSURE: 316300 0 0 0 0 0 0 0 0 0 GPRESSURE: 316300 0 0 0 0 0 0 0 0 0 PRESSAVG: 316300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316300 0 0 0 0 0 0 0 0 0 ENERGY: 316300 1740.6329 3366.7388 3491.4484 729.7413 -37.0288 -1078.0358 0.0000 25202.7870 4951.2033 38367.4872 302.4471 33416.2839 38411.2885 300.5340 LDB: ============= START OF LOAD BALANCING ============== 4108.92 LDB: ============== END OF LOAD BALANCING =============== 4108.92 LDB: =============== DONE WITH MIGRATION ================ 4108.92 PRESSURE: 316400 0 0 0 0 0 0 0 0 0 GPRESSURE: 316400 0 0 0 0 0 0 0 0 0 PRESSAVG: 316400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316400 0 0 0 0 0 0 0 0 0 ENERGY: 316400 1805.2929 3357.6661 3478.7655 718.6127 -36.3815 -1148.1853 0.0000 25234.5925 4916.9867 38327.3496 300.3569 33410.3629 38369.3640 301.1637 PRESSURE: 316500 0 0 0 0 0 0 0 0 0 GPRESSURE: 316500 0 0 0 0 0 0 0 0 0 PRESSAVG: 316500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316500 0 0 0 0 0 0 0 0 0 ENERGY: 316500 1824.0786 3367.5715 3491.4400 702.6024 -36.3772 -1111.5509 0.0000 25229.6392 4850.7055 38318.1091 296.3081 33467.4036 38359.0892 300.5806 PRESSURE: 316600 0 0 0 0 0 0 0 0 0 GPRESSURE: 316600 0 0 0 0 0 0 0 0 0 PRESSAVG: 316600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316600 0 0 0 0 0 0 0 0 0 ENERGY: 316600 1778.3317 3294.3992 3469.7424 705.2902 -37.1413 -1070.3641 0.0000 25228.7553 4912.2067 38281.2201 300.0649 33369.0134 38316.4608 300.5541 PRESSURE: 316700 0 0 0 0 0 0 0 0 0 GPRESSURE: 316700 0 0 0 0 0 0 0 0 0 PRESSAVG: 316700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316700 0 0 0 0 0 0 0 0 0 ENERGY: 316700 1763.1118 3338.7023 3460.5275 682.5580 -37.3165 -1102.7987 0.0000 25227.5458 4917.1738 38249.5041 300.3683 33332.3302 38291.8283 298.0554 PRESSURE: 316800 0 0 0 0 0 0 0 0 0 GPRESSURE: 316800 0 0 0 0 0 0 0 0 0 PRESSAVG: 316800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316800 0 0 0 0 0 0 0 0 0 ENERGY: 316800 1760.7108 3354.7660 3492.8185 723.4249 -37.2088 -1065.1137 0.0000 25232.7638 4847.5875 38309.7491 296.1176 33462.1616 38352.7340 299.4483 PRESSURE: 316900 0 0 0 0 0 0 0 0 0 GPRESSURE: 316900 0 0 0 0 0 0 0 0 0 PRESSAVG: 316900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 316900 0 0 0 0 0 0 0 0 0 ENERGY: 316900 1833.8888 3302.6512 3493.3803 705.6204 -37.9157 -1096.7113 0.0000 25225.3856 4931.0168 38357.3161 301.2139 33426.2994 38398.5138 299.9129 PRESSURE: 317000 0 0 0 0 0 0 0 0 0 GPRESSURE: 317000 0 0 0 0 0 0 0 0 0 PRESSAVG: 317000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317000 0 0 0 0 0 0 0 0 0 TIMING: 317000 CPU: 4086.85, 0.0128686/step Wall: 4116.62, 0.0129642/step, 0.666215 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 317000 1757.5467 3274.2563 3517.4806 738.6703 -37.7105 -1077.5810 0.0000 25208.3625 4905.1499 38286.1747 299.6339 33381.0248 38328.9385 300.3496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 317000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 317000 WRITING COORDINATES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 317100 0 0 0 0 0 0 0 0 0 GPRESSURE: 317100 0 0 0 0 0 0 0 0 0 PRESSAVG: 317100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317100 0 0 0 0 0 0 0 0 0 ENERGY: 317100 1778.9522 3335.5578 3508.9453 683.3657 -37.5400 -1094.3387 0.0000 25184.1764 4955.7721 38314.8908 302.7261 33359.1187 38355.7109 298.9716 PRESSURE: 317200 0 0 0 0 0 0 0 0 0 GPRESSURE: 317200 0 0 0 0 0 0 0 0 0 PRESSAVG: 317200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317200 0 0 0 0 0 0 0 0 0 ENERGY: 317200 1777.6563 3369.0436 3518.4661 722.9869 -37.5830 -1075.9551 0.0000 25182.7016 4845.0553 38302.3717 295.9629 33457.3164 38342.8238 300.2084 PRESSURE: 317300 0 0 0 0 0 0 0 0 0 GPRESSURE: 317300 0 0 0 0 0 0 0 0 0 PRESSAVG: 317300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317300 0 0 0 0 0 0 0 0 0 ENERGY: 317300 1759.7388 3338.5108 3507.7862 711.0865 -37.8536 -1139.7135 0.0000 25199.5029 4980.2098 38319.2679 304.2189 33339.0581 38367.3409 300.5301 PRESSURE: 317400 0 0 0 0 0 0 0 0 0 GPRESSURE: 317400 0 0 0 0 0 0 0 0 0 PRESSAVG: 317400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317400 0 0 0 0 0 0 0 0 0 ENERGY: 317400 1751.2786 3312.9872 3471.1747 719.1743 -36.7063 -1089.9984 0.0000 25193.9455 4915.9457 38237.8014 300.2933 33321.8557 38281.9896 299.6772 PRESSURE: 317500 0 0 0 0 0 0 0 0 0 GPRESSURE: 317500 0 0 0 0 0 0 0 0 0 PRESSAVG: 317500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317500 0 0 0 0 0 0 0 0 0 ENERGY: 317500 1790.7029 3295.6425 3453.5246 706.6174 -37.5281 -1126.4200 0.0000 25236.6936 4952.8293 38272.0622 302.5464 33319.2329 38310.2785 298.2352 PRESSURE: 317600 0 0 0 0 0 0 0 0 0 GPRESSURE: 317600 0 0 0 0 0 0 0 0 0 PRESSAVG: 317600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317600 0 0 0 0 0 0 0 0 0 ENERGY: 317600 1763.0415 3356.2742 3522.4904 729.0466 -38.1317 -1076.9546 0.0000 25236.3550 4869.0061 38361.1276 297.4260 33492.1215 38402.5649 299.3545 PRESSURE: 317700 0 0 0 0 0 0 0 0 0 GPRESSURE: 317700 0 0 0 0 0 0 0 0 0 PRESSAVG: 317700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317700 0 0 0 0 0 0 0 0 0 ENERGY: 317700 1787.1365 3300.0560 3512.9224 738.6594 -38.2062 -1108.9517 0.0000 25226.1767 4886.6133 38304.4063 298.5015 33417.7930 38347.9991 302.0713 PRESSURE: 317800 0 0 0 0 0 0 0 0 0 GPRESSURE: 317800 0 0 0 0 0 0 0 0 0 PRESSAVG: 317800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317800 0 0 0 0 0 0 0 0 0 ENERGY: 317800 1761.8277 3289.7795 3514.1858 710.7800 -38.4350 -1048.0956 0.0000 25168.2896 4945.9289 38304.2610 302.1249 33358.3321 38342.5598 301.2020 PRESSURE: 317900 0 0 0 0 0 0 0 0 0 GPRESSURE: 317900 0 0 0 0 0 0 0 0 0 PRESSAVG: 317900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 317900 0 0 0 0 0 0 0 0 0 ENERGY: 317900 1769.6926 3340.1517 3480.5233 727.7235 -38.6191 -1070.9207 0.0000 25170.3717 4924.5932 38303.5163 300.8216 33378.9230 38339.8231 301.4884 PRESSURE: 318000 0 0 0 0 0 0 0 0 0 GPRESSURE: 318000 0 0 0 0 0 0 0 0 0 PRESSAVG: 318000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318000 0 0 0 0 0 0 0 0 0 TIMING: 318000 CPU: 4099.71, 0.0128668/step Wall: 4129.58, 0.01296/step, 0.6624 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 318000 1778.7293 3267.3343 3542.7341 695.0394 -36.9582 -1063.6513 0.0000 25194.3947 4880.1757 38257.7979 298.1083 33377.6222 38296.2520 299.5627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 318000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 318000 WRITING COORDINATES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 318100 0 0 0 0 0 0 0 0 0 GPRESSURE: 318100 0 0 0 0 0 0 0 0 0 PRESSAVG: 318100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318100 0 0 0 0 0 0 0 0 0 ENERGY: 318100 1805.8053 3293.3048 3529.5747 740.4084 -37.5956 -1114.0156 0.0000 25192.3235 4856.6361 38266.4416 296.6704 33409.8055 38303.6779 298.6726 PRESSURE: 318200 0 0 0 0 0 0 0 0 0 GPRESSURE: 318200 0 0 0 0 0 0 0 0 0 PRESSAVG: 318200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318200 0 0 0 0 0 0 0 0 0 ENERGY: 318200 1810.6651 3447.9633 3460.7788 724.6470 -37.7055 -1120.7630 0.0000 25206.5102 4834.1459 38326.2418 295.2965 33492.0959 38363.2635 300.3091 PRESSURE: 318300 0 0 0 0 0 0 0 0 0 GPRESSURE: 318300 0 0 0 0 0 0 0 0 0 PRESSAVG: 318300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318300 0 0 0 0 0 0 0 0 0 ENERGY: 318300 1708.1066 3392.2733 3479.6159 740.1522 -38.2866 -1085.6975 0.0000 25188.4249 4849.6108 38234.1997 296.2412 33384.5889 38273.3117 300.0265 PRESSURE: 318400 0 0 0 0 0 0 0 0 0 GPRESSURE: 318400 0 0 0 0 0 0 0 0 0 PRESSAVG: 318400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318400 0 0 0 0 0 0 0 0 0 ENERGY: 318400 1772.3230 3364.0829 3491.8854 728.7233 -37.7362 -1093.4955 0.0000 25178.6370 4827.1349 38231.5548 294.8683 33404.4199 38270.8208 297.4259 PRESSURE: 318500 0 0 0 0 0 0 0 0 0 GPRESSURE: 318500 0 0 0 0 0 0 0 0 0 PRESSAVG: 318500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318500 0 0 0 0 0 0 0 0 0 ENERGY: 318500 1706.8002 3383.7541 3508.6818 704.1381 -37.5286 -1131.3704 0.0000 25208.4526 4857.6736 38200.6014 296.7337 33342.9278 38242.2061 297.0176 PRESSURE: 318600 0 0 0 0 0 0 0 0 0 GPRESSURE: 318600 0 0 0 0 0 0 0 0 0 PRESSAVG: 318600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318600 0 0 0 0 0 0 0 0 0 ENERGY: 318600 1791.8422 3296.5177 3517.1971 731.9403 -37.5784 -1071.6429 0.0000 25199.5504 4820.6764 38248.5028 294.4737 33427.8264 38286.0920 298.1099 PRESSURE: 318700 0 0 0 0 0 0 0 0 0 GPRESSURE: 318700 0 0 0 0 0 0 0 0 0 PRESSAVG: 318700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318700 0 0 0 0 0 0 0 0 0 ENERGY: 318700 1777.8731 3286.9472 3502.7388 716.8831 -36.8944 -1073.9865 0.0000 25213.9222 4891.7391 38279.2225 298.8146 33387.4835 38312.8829 298.2379 PRESSURE: 318800 0 0 0 0 0 0 0 0 0 GPRESSURE: 318800 0 0 0 0 0 0 0 0 0 PRESSAVG: 318800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318800 0 0 0 0 0 0 0 0 0 ENERGY: 318800 1734.2891 3372.8932 3463.9652 732.8028 -38.1248 -1166.2625 0.0000 25247.3550 4904.7695 38251.6876 299.6106 33346.9181 38295.9970 300.5750 PRESSURE: 318900 0 0 0 0 0 0 0 0 0 GPRESSURE: 318900 0 0 0 0 0 0 0 0 0 PRESSAVG: 318900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 318900 0 0 0 0 0 0 0 0 0 ENERGY: 318900 1763.6677 3391.2998 3497.3036 701.5774 -38.0020 -1104.5523 0.0000 25227.3381 4806.0282 38244.6607 293.5790 33438.6324 38280.3709 297.8312 PRESSURE: 319000 0 0 0 0 0 0 0 0 0 GPRESSURE: 319000 0 0 0 0 0 0 0 0 0 PRESSAVG: 319000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319000 0 0 0 0 0 0 0 0 0 TIMING: 319000 CPU: 4112.56, 0.0128417/step Wall: 4142.51, 0.0129371/step, 0.657636 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 319000 1718.5782 3364.2107 3501.3164 704.8754 -37.4087 -1101.5799 0.0000 25215.4211 4945.5842 38310.9976 302.1038 33365.4134 38351.2896 299.0774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 319000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 319000 WRITING COORDINATES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 319100 0 0 0 0 0 0 0 0 0 GPRESSURE: 319100 0 0 0 0 0 0 0 0 0 PRESSAVG: 319100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319100 0 0 0 0 0 0 0 0 0 ENERGY: 319100 1812.0397 3331.7753 3472.9159 695.9891 -37.3252 -1042.1325 0.0000 25206.7716 4900.3941 38340.4281 299.3433 33440.0340 38382.7090 299.1676 PRESSURE: 319200 0 0 0 0 0 0 0 0 0 GPRESSURE: 319200 0 0 0 0 0 0 0 0 0 PRESSAVG: 319200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319200 0 0 0 0 0 0 0 0 0 ENERGY: 319200 1713.1526 3333.1126 3514.7871 694.5571 -37.0721 -1107.8128 0.0000 25232.0165 4949.2630 38292.0041 302.3285 33342.7411 38333.3938 300.0030 PRESSURE: 319300 0 0 0 0 0 0 0 0 0 GPRESSURE: 319300 0 0 0 0 0 0 0 0 0 PRESSAVG: 319300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319300 0 0 0 0 0 0 0 0 0 ENERGY: 319300 1717.3817 3309.4746 3516.6137 730.2378 -36.1216 -1107.3910 0.0000 25240.7720 4897.7273 38268.6943 299.1804 33370.9671 38310.4556 298.7761 PRESSURE: 319400 0 0 0 0 0 0 0 0 0 GPRESSURE: 319400 0 0 0 0 0 0 0 0 0 PRESSAVG: 319400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319400 0 0 0 0 0 0 0 0 0 ENERGY: 319400 1763.3856 3350.9932 3514.1989 691.6035 -35.8318 -1128.6979 0.0000 25212.9337 4911.7468 38280.3321 300.0368 33368.5852 38321.0313 299.5867 PRESSURE: 319500 0 0 0 0 0 0 0 0 0 GPRESSURE: 319500 0 0 0 0 0 0 0 0 0 PRESSAVG: 319500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319500 0 0 0 0 0 0 0 0 0 ENERGY: 319500 1774.8451 3348.2600 3506.4213 714.5566 -35.3663 -1067.7465 0.0000 25174.9624 4869.5468 38285.4794 297.4590 33415.9326 38322.6762 300.4518 PRESSURE: 319600 0 0 0 0 0 0 0 0 0 GPRESSURE: 319600 0 0 0 0 0 0 0 0 0 PRESSAVG: 319600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319600 0 0 0 0 0 0 0 0 0 ENERGY: 319600 1753.9611 3362.7268 3480.3990 700.0853 -36.4836 -1076.9302 0.0000 25212.5106 4846.6345 38242.9035 296.0594 33396.2690 38286.0109 299.4189 PRESSURE: 319700 0 0 0 0 0 0 0 0 0 GPRESSURE: 319700 0 0 0 0 0 0 0 0 0 PRESSAVG: 319700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319700 0 0 0 0 0 0 0 0 0 ENERGY: 319700 1742.0950 3302.4173 3477.0224 725.2150 -37.9754 -1042.4423 0.0000 25196.5797 4830.4403 38193.3521 295.0702 33362.9118 38235.2080 297.7244 PRESSURE: 319800 0 0 0 0 0 0 0 0 0 GPRESSURE: 319800 0 0 0 0 0 0 0 0 0 PRESSAVG: 319800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319800 0 0 0 0 0 0 0 0 0 ENERGY: 319800 1742.0536 3351.0408 3464.0258 718.9697 -37.6616 -1067.1053 0.0000 25216.4387 4888.2714 38276.0330 298.6028 33387.7616 38314.5384 296.5285 PRESSURE: 319900 0 0 0 0 0 0 0 0 0 GPRESSURE: 319900 0 0 0 0 0 0 0 0 0 PRESSAVG: 319900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 319900 0 0 0 0 0 0 0 0 0 ENERGY: 319900 1780.3854 3388.3365 3502.4910 699.0805 -37.5120 -1099.6822 0.0000 25233.9082 4877.7487 38344.7561 297.9600 33467.0074 38383.3014 300.2191 PRESSURE: 320000 0 0 0 0 0 0 0 0 0 GPRESSURE: 320000 0 0 0 0 0 0 0 0 0 PRESSAVG: 320000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320000 0 0 0 0 0 0 0 0 0 TIMING: 320000 CPU: 4125.38, 0.0128261/step Wall: 4155.43, 0.0129199/step, 0.653174 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320000 1766.0112 3391.0240 3462.1062 724.3705 -35.8238 -1087.9058 0.0000 25229.9857 4923.1702 38372.9383 300.7346 33449.7681 38414.8011 302.2871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 320100 0 0 0 0 0 0 0 0 0 GPRESSURE: 320100 0 0 0 0 0 0 0 0 0 PRESSAVG: 320100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320100 0 0 0 0 0 0 0 0 0 ENERGY: 320100 1752.6450 3341.6203 3490.7232 735.0350 -36.0149 -1080.1167 0.0000 25214.5609 4884.9755 38303.4284 298.4015 33418.4530 38344.8282 300.2889 PRESSURE: 320200 0 0 0 0 0 0 0 0 0 GPRESSURE: 320200 0 0 0 0 0 0 0 0 0 PRESSAVG: 320200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320200 0 0 0 0 0 0 0 0 0 ENERGY: 320200 1718.9546 3273.6014 3453.8935 701.7854 -37.4365 -1033.7535 0.0000 25190.6019 4978.1029 38245.7497 304.0902 33267.6468 38285.1027 300.1311 LDB: ============= START OF LOAD BALANCING ============== 4159.39 LDB: ============== END OF LOAD BALANCING =============== 4159.39 LDB: =============== DONE WITH MIGRATION ================ 4159.39 PRESSURE: 320300 0 0 0 0 0 0 0 0 0 GPRESSURE: 320300 0 0 0 0 0 0 0 0 0 PRESSAVG: 320300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320300 0 0 0 0 0 0 0 0 0 ENERGY: 320300 1733.1302 3233.4811 3475.8100 744.0320 -38.3317 -1089.1795 0.0000 25203.1517 4890.5671 38152.6609 298.7431 33262.0938 38193.8573 297.5076 LDB: ============= START OF LOAD BALANCING ============== 4160.71 LDB: ============== END OF LOAD BALANCING =============== 4160.71 LDB: =============== DONE WITH MIGRATION ================ 4160.71 PRESSURE: 320400 0 0 0 0 0 0 0 0 0 GPRESSURE: 320400 0 0 0 0 0 0 0 0 0 PRESSAVG: 320400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320400 0 0 0 0 0 0 0 0 0 ENERGY: 320400 1723.1592 3352.9302 3482.1311 715.6325 -36.4571 -1106.8202 0.0000 25218.6398 4818.5047 38167.7202 294.3411 33349.2156 38208.3707 294.7805 PRESSURE: 320500 0 0 0 0 0 0 0 0 0 GPRESSURE: 320500 0 0 0 0 0 0 0 0 0 PRESSAVG: 320500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320500 0 0 0 0 0 0 0 0 0 ENERGY: 320500 1777.6250 3273.5998 3468.8074 733.5544 -36.8126 -1095.1458 0.0000 25202.9340 4948.7934 38273.3556 302.2998 33324.5622 38315.6019 297.3431 PRESSURE: 320600 0 0 0 0 0 0 0 0 0 GPRESSURE: 320600 0 0 0 0 0 0 0 0 0 PRESSAVG: 320600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320600 0 0 0 0 0 0 0 0 0 ENERGY: 320600 1784.5798 3314.9814 3514.4745 718.4004 -37.6313 -1147.5784 0.0000 25250.8877 4914.5846 38312.6988 300.2102 33398.1142 38352.6593 299.9066 PRESSURE: 320700 0 0 0 0 0 0 0 0 0 GPRESSURE: 320700 0 0 0 0 0 0 0 0 0 PRESSAVG: 320700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320700 0 0 0 0 0 0 0 0 0 ENERGY: 320700 1690.0291 3370.9072 3437.4219 680.5326 -35.8116 -1109.1736 0.0000 25222.7324 4948.9750 38205.6130 302.3109 33256.6380 38248.0693 298.9191 PRESSURE: 320800 0 0 0 0 0 0 0 0 0 GPRESSURE: 320800 0 0 0 0 0 0 0 0 0 PRESSAVG: 320800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320800 0 0 0 0 0 0 0 0 0 ENERGY: 320800 1737.6658 3375.4219 3465.5164 745.1804 -35.2335 -1102.4035 0.0000 25213.0487 4854.4994 38253.6956 296.5398 33399.1962 38286.5709 297.7644 PRESSURE: 320900 0 0 0 0 0 0 0 0 0 GPRESSURE: 320900 0 0 0 0 0 0 0 0 0 PRESSAVG: 320900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320900 0 0 0 0 0 0 0 0 0 ENERGY: 320900 1747.9827 3338.7929 3447.1907 685.3651 -35.8845 -1073.8662 0.0000 25196.8268 4968.4960 38274.9035 303.5034 33306.4075 38320.5748 299.3098 PRESSURE: 321000 0 0 0 0 0 0 0 0 0 GPRESSURE: 321000 0 0 0 0 0 0 0 0 0 PRESSAVG: 321000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321000 0 0 0 0 0 0 0 0 0 TIMING: 321000 CPU: 4138.26, 0.0128778/step Wall: 4168.41, 0.0129727/step, 0.65224 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 321000 1698.4565 3378.1165 3499.7356 719.7597 -36.5206 -1043.8255 0.0000 25207.5568 4887.7849 38311.0638 298.5731 33423.2789 38353.5242 298.6462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 321000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 321000 WRITING COORDINATES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 321100 0 0 0 0 0 0 0 0 0 GPRESSURE: 321100 0 0 0 0 0 0 0 0 0 PRESSAVG: 321100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321100 0 0 0 0 0 0 0 0 0 ENERGY: 321100 1716.9356 3328.8825 3496.7221 737.6301 -36.8048 -1124.4825 0.0000 25256.9775 4841.1501 38217.0105 295.7244 33375.8605 38259.6450 298.0615 PRESSURE: 321200 0 0 0 0 0 0 0 0 0 GPRESSURE: 321200 0 0 0 0 0 0 0 0 0 PRESSAVG: 321200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321200 0 0 0 0 0 0 0 0 0 ENERGY: 321200 1668.6029 3323.4115 3446.8872 714.2477 -35.6954 -1049.5392 0.0000 25221.9771 4913.7190 38203.6108 300.1573 33289.8918 38247.3234 297.0999 PRESSURE: 321300 0 0 0 0 0 0 0 0 0 GPRESSURE: 321300 0 0 0 0 0 0 0 0 0 PRESSAVG: 321300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321300 0 0 0 0 0 0 0 0 0 ENERGY: 321300 1698.8706 3274.9752 3484.3504 766.8044 -35.8381 -1051.7070 0.0000 25239.4492 4860.9373 38237.8420 296.9331 33376.9047 38275.1507 297.3883 PRESSURE: 321400 0 0 0 0 0 0 0 0 0 GPRESSURE: 321400 0 0 0 0 0 0 0 0 0 PRESSAVG: 321400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321400 0 0 0 0 0 0 0 0 0 ENERGY: 321400 1721.3304 3351.6089 3448.9360 714.0261 -36.7229 -1126.5908 0.0000 25237.3278 4923.4067 38233.3222 300.7491 33309.9155 38267.2792 297.4015 PRESSURE: 321500 0 0 0 0 0 0 0 0 0 GPRESSURE: 321500 0 0 0 0 0 0 0 0 0 PRESSAVG: 321500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321500 0 0 0 0 0 0 0 0 0 ENERGY: 321500 1722.4370 3320.7763 3473.7849 723.7696 -36.8611 -1065.0777 0.0000 25216.6432 4900.3626 38255.8348 299.3414 33355.4722 38291.6802 298.3257 PRESSURE: 321600 0 0 0 0 0 0 0 0 0 GPRESSURE: 321600 0 0 0 0 0 0 0 0 0 PRESSAVG: 321600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321600 0 0 0 0 0 0 0 0 0 ENERGY: 321600 1731.8690 3350.0331 3483.7917 681.6804 -37.3535 -1096.0511 0.0000 25247.7141 4824.3996 38186.0831 294.7012 33361.6835 38224.9179 298.1107 PRESSURE: 321700 0 0 0 0 0 0 0 0 0 GPRESSURE: 321700 0 0 0 0 0 0 0 0 0 PRESSAVG: 321700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321700 0 0 0 0 0 0 0 0 0 ENERGY: 321700 1782.8584 3298.0111 3497.6537 689.5579 -36.9485 -1121.9010 0.0000 25252.3192 4806.3447 38167.8955 293.5983 33361.5507 38205.1181 295.8785 PRESSURE: 321800 0 0 0 0 0 0 0 0 0 GPRESSURE: 321800 0 0 0 0 0 0 0 0 0 PRESSAVG: 321800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321800 0 0 0 0 0 0 0 0 0 ENERGY: 321800 1713.7310 3231.3080 3454.1461 711.5594 -37.0184 -1085.2717 0.0000 25235.2823 4837.6157 38061.3524 295.5085 33223.7367 38097.4605 293.9196 PRESSURE: 321900 0 0 0 0 0 0 0 0 0 GPRESSURE: 321900 0 0 0 0 0 0 0 0 0 PRESSAVG: 321900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 321900 0 0 0 0 0 0 0 0 0 ENERGY: 321900 1733.0282 3342.3143 3493.0391 682.8852 -36.3109 -1128.7261 0.0000 25240.5072 4813.9347 38140.6717 294.0619 33326.7371 38184.6555 294.5549 PRESSURE: 322000 0 0 0 0 0 0 0 0 0 GPRESSURE: 322000 0 0 0 0 0 0 0 0 0 PRESSAVG: 322000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322000 0 0 0 0 0 0 0 0 0 TIMING: 322000 CPU: 4151.11, 0.0128542/step Wall: 4181.36, 0.0129516/step, 0.64758 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 322000 1744.2743 3337.4006 3479.2929 725.5235 -36.8330 -1156.7951 0.0000 25231.6582 4841.3075 38165.8289 295.7340 33324.5214 38201.6166 295.5674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 322000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 322000 WRITING COORDINATES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 322100 0 0 0 0 0 0 0 0 0 GPRESSURE: 322100 0 0 0 0 0 0 0 0 0 PRESSAVG: 322100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322100 0 0 0 0 0 0 0 0 0 ENERGY: 322100 1683.0945 3325.2179 3508.3241 712.4351 -37.0320 -1125.0584 0.0000 25228.3608 4847.9283 38143.2703 296.1384 33295.3421 38188.8617 296.2250 PRESSURE: 322200 0 0 0 0 0 0 0 0 0 GPRESSURE: 322200 0 0 0 0 0 0 0 0 0 PRESSAVG: 322200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322200 0 0 0 0 0 0 0 0 0 ENERGY: 322200 1692.0038 3322.5245 3493.5434 724.6569 -36.6910 -1111.9570 0.0000 25233.7671 4747.3701 38065.2177 289.9958 33317.8476 38100.3742 293.9406 PRESSURE: 322300 0 0 0 0 0 0 0 0 0 GPRESSURE: 322300 0 0 0 0 0 0 0 0 0 PRESSAVG: 322300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322300 0 0 0 0 0 0 0 0 0 ENERGY: 322300 1728.5087 3342.2955 3463.0157 680.1346 -36.5276 -1112.3933 0.0000 25254.2507 4865.4729 38184.7572 297.2102 33319.2843 38226.0802 293.9021 PRESSURE: 322400 0 0 0 0 0 0 0 0 0 GPRESSURE: 322400 0 0 0 0 0 0 0 0 0 PRESSAVG: 322400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322400 0 0 0 0 0 0 0 0 0 ENERGY: 322400 1717.0930 3316.1015 3432.5915 706.8236 -36.5146 -1095.5022 0.0000 25231.6897 4913.2621 38185.5446 300.1294 33272.2825 38228.2317 296.3295 PRESSURE: 322500 0 0 0 0 0 0 0 0 0 GPRESSURE: 322500 0 0 0 0 0 0 0 0 0 PRESSAVG: 322500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322500 0 0 0 0 0 0 0 0 0 ENERGY: 322500 1783.5749 3358.1467 3482.4454 716.8185 -38.6439 -1121.7880 0.0000 25230.9128 4818.0847 38229.5511 294.3154 33411.4664 38270.3949 297.5679 PRESSURE: 322600 0 0 0 0 0 0 0 0 0 GPRESSURE: 322600 0 0 0 0 0 0 0 0 0 PRESSAVG: 322600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322600 0 0 0 0 0 0 0 0 0 ENERGY: 322600 1750.4959 3343.5477 3458.3165 684.6392 -37.9563 -1092.5635 0.0000 25220.3063 4935.5069 38262.2926 301.4882 33326.7857 38298.8020 299.3966 PRESSURE: 322700 0 0 0 0 0 0 0 0 0 GPRESSURE: 322700 0 0 0 0 0 0 0 0 0 PRESSAVG: 322700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322700 0 0 0 0 0 0 0 0 0 ENERGY: 322700 1730.4318 3283.4558 3474.2277 714.5701 -36.9536 -1094.0135 0.0000 25220.2943 4934.5316 38226.5443 301.4287 33292.0127 38273.3531 298.7225 PRESSURE: 322800 0 0 0 0 0 0 0 0 0 GPRESSURE: 322800 0 0 0 0 0 0 0 0 0 PRESSAVG: 322800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322800 0 0 0 0 0 0 0 0 0 ENERGY: 322800 1796.3134 3391.3361 3475.0807 701.1807 -35.8534 -1142.4338 0.0000 25249.0457 4867.2374 38301.9068 297.3180 33434.6694 38342.3324 299.3697 PRESSURE: 322900 0 0 0 0 0 0 0 0 0 GPRESSURE: 322900 0 0 0 0 0 0 0 0 0 PRESSAVG: 322900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 322900 0 0 0 0 0 0 0 0 0 ENERGY: 322900 1719.1456 3363.6168 3493.2226 710.4147 -36.7051 -1105.8905 0.0000 25251.6012 4961.8676 38357.2730 303.0985 33395.4054 38390.6370 300.8380 PRESSURE: 323000 0 0 0 0 0 0 0 0 0 GPRESSURE: 323000 0 0 0 0 0 0 0 0 0 PRESSAVG: 323000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323000 0 0 0 0 0 0 0 0 0 TIMING: 323000 CPU: 4163.96, 0.0128495/step Wall: 4194.31, 0.0129571/step, 0.644253 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 323000 1787.0811 3326.4031 3491.2446 740.8783 -36.4138 -1167.5073 0.0000 25266.9769 4839.7522 38248.4149 295.6390 33408.6627 38289.7408 299.8213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 323000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 323000 WRITING COORDINATES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 323100 0 0 0 0 0 0 0 0 0 GPRESSURE: 323100 0 0 0 0 0 0 0 0 0 PRESSAVG: 323100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323100 0 0 0 0 0 0 0 0 0 ENERGY: 323100 1782.6156 3343.3064 3453.1950 698.2578 -35.6466 -1094.1690 0.0000 25249.5523 4824.5252 38221.6367 294.7088 33397.1115 38262.1523 296.3799 PRESSURE: 323200 0 0 0 0 0 0 0 0 0 GPRESSURE: 323200 0 0 0 0 0 0 0 0 0 PRESSAVG: 323200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323200 0 0 0 0 0 0 0 0 0 ENERGY: 323200 1738.4666 3334.7592 3481.8222 729.7474 -37.2356 -1132.4735 0.0000 25237.6912 4892.8185 38245.5960 298.8806 33352.7775 38285.4068 299.1023 PRESSURE: 323300 0 0 0 0 0 0 0 0 0 GPRESSURE: 323300 0 0 0 0 0 0 0 0 0 PRESSAVG: 323300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323300 0 0 0 0 0 0 0 0 0 ENERGY: 323300 1753.2847 3265.5605 3484.9442 728.1048 -38.1669 -1074.4372 0.0000 25235.1666 4946.8699 38301.3266 302.1823 33354.4567 38342.2728 300.3070 PRESSURE: 323400 0 0 0 0 0 0 0 0 0 GPRESSURE: 323400 0 0 0 0 0 0 0 0 0 PRESSAVG: 323400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323400 0 0 0 0 0 0 0 0 0 ENERGY: 323400 1751.6194 3320.4236 3490.1573 690.6359 -39.1784 -1030.7559 0.0000 25229.3883 4928.3817 38340.6717 301.0530 33412.2900 38382.9116 300.5868 PRESSURE: 323500 0 0 0 0 0 0 0 0 0 GPRESSURE: 323500 0 0 0 0 0 0 0 0 0 PRESSAVG: 323500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323500 0 0 0 0 0 0 0 0 0 ENERGY: 323500 1733.7835 3325.7815 3483.4343 725.1272 -37.5657 -1104.8552 0.0000 25244.4393 4947.8348 38317.9798 302.2413 33370.1450 38360.0224 300.5822 PRESSURE: 323600 0 0 0 0 0 0 0 0 0 GPRESSURE: 323600 0 0 0 0 0 0 0 0 0 PRESSAVG: 323600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323600 0 0 0 0 0 0 0 0 0 ENERGY: 323600 1768.3963 3300.0228 3527.5858 743.4746 -36.8176 -1115.4979 0.0000 25231.6225 4859.1123 38277.8987 296.8216 33418.7864 38322.3487 299.0108 PRESSURE: 323700 0 0 0 0 0 0 0 0 0 GPRESSURE: 323700 0 0 0 0 0 0 0 0 0 PRESSAVG: 323700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323700 0 0 0 0 0 0 0 0 0 ENERGY: 323700 1765.3773 3256.6330 3500.2301 699.2671 -36.5628 -1075.1423 0.0000 25194.2454 4946.5527 38250.6006 302.1630 33304.0479 38293.4714 298.5833 PRESSURE: 323800 0 0 0 0 0 0 0 0 0 GPRESSURE: 323800 0 0 0 0 0 0 0 0 0 PRESSAVG: 323800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323800 0 0 0 0 0 0 0 0 0 ENERGY: 323800 1747.6620 3344.9342 3491.5059 721.1739 -37.0982 -1095.6812 0.0000 25212.8438 4829.7315 38215.0718 295.0269 33385.3404 38251.5381 300.0324 PRESSURE: 323900 0 0 0 0 0 0 0 0 0 GPRESSURE: 323900 0 0 0 0 0 0 0 0 0 PRESSAVG: 323900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 323900 0 0 0 0 0 0 0 0 0 ENERGY: 323900 1791.0538 3325.9597 3483.6624 698.8958 -36.9999 -1076.0209 0.0000 25216.3993 4835.3275 38238.2777 295.3687 33402.9501 38271.6240 298.5240 PRESSURE: 324000 0 0 0 0 0 0 0 0 0 GPRESSURE: 324000 0 0 0 0 0 0 0 0 0 PRESSAVG: 324000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324000 0 0 0 0 0 0 0 0 0 TIMING: 324000 CPU: 4176.83, 0.0128706/step Wall: 4207.28, 0.0129642/step, 0.64101 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 324000 1693.7093 3421.2437 3505.0304 698.8610 -35.9659 -1102.4653 0.0000 25223.1786 4890.4058 38293.9975 298.7332 33403.5917 38335.8311 297.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 324000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 324000 WRITING COORDINATES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 324100 0 0 0 0 0 0 0 0 0 GPRESSURE: 324100 0 0 0 0 0 0 0 0 0 PRESSAVG: 324100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324100 0 0 0 0 0 0 0 0 0 ENERGY: 324100 1778.9617 3336.9405 3452.4756 704.2953 -36.4156 -1121.5590 0.0000 25227.0735 4883.8932 38225.6651 298.3354 33341.7719 38265.2086 298.4918 PRESSURE: 324200 0 0 0 0 0 0 0 0 0 GPRESSURE: 324200 0 0 0 0 0 0 0 0 0 PRESSAVG: 324200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324200 0 0 0 0 0 0 0 0 0 ENERGY: 324200 1746.7553 3349.2539 3484.5458 713.0885 -36.2270 -1104.1600 0.0000 25214.7321 4899.5147 38267.5033 299.2896 33367.9886 38309.5512 297.9304 LDB: ============= START OF LOAD BALANCING ============== 4211.24 LDB: ============== END OF LOAD BALANCING =============== 4211.24 LDB: =============== DONE WITH MIGRATION ================ 4211.24 PRESSURE: 324300 0 0 0 0 0 0 0 0 0 GPRESSURE: 324300 0 0 0 0 0 0 0 0 0 PRESSAVG: 324300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324300 0 0 0 0 0 0 0 0 0 ENERGY: 324300 1722.6730 3365.1053 3528.2508 735.8075 -35.2677 -1074.0333 0.0000 25219.9621 4871.0742 38333.5718 297.5523 33462.4976 38373.8833 299.3590 LDB: ============= START OF LOAD BALANCING ============== 4212.55 LDB: ============== END OF LOAD BALANCING =============== 4212.55 LDB: =============== DONE WITH MIGRATION ================ 4212.55 PRESSURE: 324400 0 0 0 0 0 0 0 0 0 GPRESSURE: 324400 0 0 0 0 0 0 0 0 0 PRESSAVG: 324400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324400 0 0 0 0 0 0 0 0 0 ENERGY: 324400 1760.2899 3318.0319 3508.9030 713.4376 -36.7946 -1122.3772 0.0000 25213.0412 4909.1789 38263.7107 299.8800 33354.5318 38302.8974 300.6875 PRESSURE: 324500 0 0 0 0 0 0 0 0 0 GPRESSURE: 324500 0 0 0 0 0 0 0 0 0 PRESSAVG: 324500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324500 0 0 0 0 0 0 0 0 0 ENERGY: 324500 1737.2227 3371.0677 3473.5850 696.4375 -37.3631 -1131.7482 0.0000 25229.2639 5018.8535 38357.3189 306.5795 33338.4654 38397.3609 301.2892 PRESSURE: 324600 0 0 0 0 0 0 0 0 0 GPRESSURE: 324600 0 0 0 0 0 0 0 0 0 PRESSAVG: 324600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324600 0 0 0 0 0 0 0 0 0 ENERGY: 324600 1716.3546 3300.1320 3504.3714 725.7906 -36.2465 -1049.7337 0.0000 25198.8537 4902.9812 38262.5032 299.5014 33359.5221 38300.0048 300.6742 PRESSURE: 324700 0 0 0 0 0 0 0 0 0 GPRESSURE: 324700 0 0 0 0 0 0 0 0 0 PRESSAVG: 324700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324700 0 0 0 0 0 0 0 0 0 ENERGY: 324700 1744.2807 3318.2031 3471.5497 720.1382 -35.7627 -1090.6143 0.0000 25207.6362 4792.7286 38128.1596 292.7665 33335.4310 38167.6075 297.1783 PRESSURE: 324800 0 0 0 0 0 0 0 0 0 GPRESSURE: 324800 0 0 0 0 0 0 0 0 0 PRESSAVG: 324800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324800 0 0 0 0 0 0 0 0 0 ENERGY: 324800 1757.4726 3285.2773 3471.1979 729.9186 -36.9048 -1114.8782 0.0000 25194.1219 4786.4833 38072.6886 292.3850 33286.2053 38112.2008 294.4575 PRESSURE: 324900 0 0 0 0 0 0 0 0 0 GPRESSURE: 324900 0 0 0 0 0 0 0 0 0 PRESSAVG: 324900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 324900 0 0 0 0 0 0 0 0 0 ENERGY: 324900 1757.3644 3233.6491 3527.1776 718.1640 -37.2976 -1099.5571 0.0000 25189.8046 4838.2531 38127.5581 295.5474 33289.3050 38168.4133 294.0015 PRESSURE: 325000 0 0 0 0 0 0 0 0 0 GPRESSURE: 325000 0 0 0 0 0 0 0 0 0 PRESSAVG: 325000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325000 0 0 0 0 0 0 0 0 0 TIMING: 325000 CPU: 4189.71, 0.0128741/step Wall: 4220.25, 0.0129671/step, 0.637551 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 325000 1727.2612 3279.0413 3467.1234 741.3181 -36.8478 -1123.5647 0.0000 25200.7162 4807.5960 38062.6437 293.6747 33255.0477 38103.7067 295.7231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 325100 0 0 0 0 0 0 0 0 0 GPRESSURE: 325100 0 0 0 0 0 0 0 0 0 PRESSAVG: 325100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325100 0 0 0 0 0 0 0 0 0 ENERGY: 325100 1734.0565 3305.0782 3483.4893 724.3330 -36.0533 -1093.8148 0.0000 25207.2151 4878.9273 38203.2313 298.0320 33324.3040 38247.0942 295.3107 PRESSURE: 325200 0 0 0 0 0 0 0 0 0 GPRESSURE: 325200 0 0 0 0 0 0 0 0 0 PRESSAVG: 325200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325200 0 0 0 0 0 0 0 0 0 ENERGY: 325200 1721.7518 3315.8873 3507.7167 690.4936 -36.2943 -1128.1891 0.0000 25223.7555 4847.0401 38142.1616 296.0842 33295.1215 38180.4421 295.5432 PRESSURE: 325300 0 0 0 0 0 0 0 0 0 GPRESSURE: 325300 0 0 0 0 0 0 0 0 0 PRESSAVG: 325300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325300 0 0 0 0 0 0 0 0 0 ENERGY: 325300 1733.9772 3309.0177 3499.5074 730.1887 -36.9128 -1077.2217 0.0000 25191.9765 4929.2266 38279.7595 301.1046 33350.5329 38323.2991 297.0869 PRESSURE: 325400 0 0 0 0 0 0 0 0 0 GPRESSURE: 325400 0 0 0 0 0 0 0 0 0 PRESSAVG: 325400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325400 0 0 0 0 0 0 0 0 0 ENERGY: 325400 1747.6317 3330.5056 3490.9189 706.6634 -37.7297 -1118.8042 0.0000 25229.5890 4969.8319 38318.6068 303.5850 33348.7749 38357.7357 299.8148 PRESSURE: 325500 0 0 0 0 0 0 0 0 0 GPRESSURE: 325500 0 0 0 0 0 0 0 0 0 PRESSAVG: 325500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325500 0 0 0 0 0 0 0 0 0 ENERGY: 325500 1729.2808 3326.1916 3518.1760 700.3794 -38.1993 -1069.2270 0.0000 25249.7042 4888.4359 38304.7414 298.6129 33416.3055 38347.4149 300.0214 PRESSURE: 325600 0 0 0 0 0 0 0 0 0 GPRESSURE: 325600 0 0 0 0 0 0 0 0 0 PRESSAVG: 325600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325600 0 0 0 0 0 0 0 0 0 ENERGY: 325600 1742.0795 3368.8966 3530.6721 707.4288 -37.7927 -1095.8668 0.0000 25231.8873 4907.8669 38355.1716 299.7998 33447.3048 38397.3833 300.1457 PRESSURE: 325700 0 0 0 0 0 0 0 0 0 GPRESSURE: 325700 0 0 0 0 0 0 0 0 0 PRESSAVG: 325700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325700 0 0 0 0 0 0 0 0 0 ENERGY: 325700 1792.3106 3308.5569 3502.2113 747.3783 -37.7408 -1042.8975 0.0000 25208.5900 4854.8455 38333.2543 296.5610 33478.4088 38367.3651 300.3344 PRESSURE: 325800 0 0 0 0 0 0 0 0 0 GPRESSURE: 325800 0 0 0 0 0 0 0 0 0 PRESSAVG: 325800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325800 0 0 0 0 0 0 0 0 0 ENERGY: 325800 1693.4081 3313.8169 3474.3712 723.7856 -36.8828 -1044.8270 0.0000 25222.3803 4963.8640 38309.9163 303.2204 33346.0523 38353.2138 301.9142 PRESSURE: 325900 0 0 0 0 0 0 0 0 0 GPRESSURE: 325900 0 0 0 0 0 0 0 0 0 PRESSAVG: 325900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 325900 0 0 0 0 0 0 0 0 0 ENERGY: 325900 1745.7996 3275.3560 3502.7214 748.4847 -38.2688 -1078.5422 0.0000 25223.5925 4845.4049 38224.5481 295.9843 33379.1432 38265.1905 297.1730 PRESSURE: 326000 0 0 0 0 0 0 0 0 0 GPRESSURE: 326000 0 0 0 0 0 0 0 0 0 PRESSAVG: 326000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326000 0 0 0 0 0 0 0 0 0 TIMING: 326000 CPU: 4202.54, 0.0128361/step Wall: 4233.18, 0.0129296/step, 0.632115 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 326000 1754.9126 3332.5595 3506.8424 721.9419 -38.2386 -1097.9436 0.0000 25227.7088 4849.8319 38257.6149 296.2547 33407.7831 38297.0499 298.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 326000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 326000 WRITING COORDINATES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 326100 0 0 0 0 0 0 0 0 0 GPRESSURE: 326100 0 0 0 0 0 0 0 0 0 PRESSAVG: 326100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326100 0 0 0 0 0 0 0 0 0 ENERGY: 326100 1736.4211 3338.4894 3539.1661 689.6141 -37.0096 -1121.9172 0.0000 25221.2314 4890.6622 38256.6575 298.7489 33365.9953 38295.6677 298.7042 PRESSURE: 326200 0 0 0 0 0 0 0 0 0 GPRESSURE: 326200 0 0 0 0 0 0 0 0 0 PRESSAVG: 326200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326200 0 0 0 0 0 0 0 0 0 ENERGY: 326200 1738.0000 3288.7722 3455.5326 724.2254 -36.7568 -1053.5471 0.0000 25214.5255 4874.6864 38205.4382 297.7730 33330.7517 38246.6181 298.1814 PRESSURE: 326300 0 0 0 0 0 0 0 0 0 GPRESSURE: 326300 0 0 0 0 0 0 0 0 0 PRESSAVG: 326300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326300 0 0 0 0 0 0 0 0 0 ENERGY: 326300 1749.3039 3250.8366 3488.0722 718.7525 -37.4302 -1075.8945 0.0000 25211.7733 4874.2836 38179.6974 297.7484 33305.4137 38221.6547 297.6068 PRESSURE: 326400 0 0 0 0 0 0 0 0 0 GPRESSURE: 326400 0 0 0 0 0 0 0 0 0 PRESSAVG: 326400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326400 0 0 0 0 0 0 0 0 0 ENERGY: 326400 1785.8355 3289.9176 3474.5525 743.0948 -37.0723 -1073.5785 0.0000 25187.8068 4827.0431 38197.5995 294.8627 33370.5564 38239.1318 295.6564 PRESSURE: 326500 0 0 0 0 0 0 0 0 0 GPRESSURE: 326500 0 0 0 0 0 0 0 0 0 PRESSAVG: 326500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326500 0 0 0 0 0 0 0 0 0 ENERGY: 326500 1767.0005 3218.7711 3493.9819 712.8752 -36.0115 -1033.2975 0.0000 25199.6752 4969.9355 38292.9306 303.5913 33322.9950 38337.6336 299.3914 PRESSURE: 326600 0 0 0 0 0 0 0 0 0 GPRESSURE: 326600 0 0 0 0 0 0 0 0 0 PRESSAVG: 326600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326600 0 0 0 0 0 0 0 0 0 ENERGY: 326600 1785.7877 3379.2126 3458.1863 734.9448 -36.8179 -1106.8602 0.0000 25234.3036 4860.2220 38308.9789 296.8894 33448.7570 38347.1382 300.4538 PRESSURE: 326700 0 0 0 0 0 0 0 0 0 GPRESSURE: 326700 0 0 0 0 0 0 0 0 0 PRESSAVG: 326700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326700 0 0 0 0 0 0 0 0 0 ENERGY: 326700 1725.0025 3306.0443 3489.9447 740.8823 -36.2196 -1063.7798 0.0000 25244.5803 4912.3861 38318.8408 300.0759 33406.4547 38360.1058 300.0933 PRESSURE: 326800 0 0 0 0 0 0 0 0 0 GPRESSURE: 326800 0 0 0 0 0 0 0 0 0 PRESSAVG: 326800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326800 0 0 0 0 0 0 0 0 0 ENERGY: 326800 1776.6674 3399.5525 3468.9713 699.0462 -36.5680 -1099.7919 0.0000 25251.6543 4884.4970 38344.0289 298.3723 33459.5319 38382.2470 300.5280 PRESSURE: 326900 0 0 0 0 0 0 0 0 0 GPRESSURE: 326900 0 0 0 0 0 0 0 0 0 PRESSAVG: 326900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 326900 0 0 0 0 0 0 0 0 0 ENERGY: 326900 1717.1155 3355.9052 3512.1153 728.7215 -38.1875 -1077.1763 0.0000 25228.1958 4997.8082 38424.4978 305.2939 33426.6896 38468.1936 302.8223 PRESSURE: 327000 0 0 0 0 0 0 0 0 0 GPRESSURE: 327000 0 0 0 0 0 0 0 0 0 PRESSAVG: 327000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327000 0 0 0 0 0 0 0 0 0 TIMING: 327000 CPU: 4215.4, 0.0128569/step Wall: 4246.12, 0.0129488/step, 0.629456 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 327000 1716.6862 3393.0366 3505.0581 714.7523 -38.2029 -1069.6766 0.0000 25223.5764 4972.8569 38418.0871 303.7698 33445.2302 38460.1730 304.5216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 327000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 327000 WRITING COORDINATES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 327100 0 0 0 0 0 0 0 0 0 GPRESSURE: 327100 0 0 0 0 0 0 0 0 0 PRESSAVG: 327100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327100 0 0 0 0 0 0 0 0 0 ENERGY: 327100 1785.0779 3340.1146 3502.5160 715.1183 -38.1719 -1135.8615 0.0000 25245.4915 4965.5783 38379.8633 303.3252 33414.2849 38424.9856 302.3721 PRESSURE: 327200 0 0 0 0 0 0 0 0 0 GPRESSURE: 327200 0 0 0 0 0 0 0 0 0 PRESSAVG: 327200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327200 0 0 0 0 0 0 0 0 0 ENERGY: 327200 1778.7299 3384.4129 3533.3853 733.4804 -38.4085 -1103.7699 0.0000 25215.0276 4902.1024 38404.9601 299.4477 33502.8577 38442.8198 301.8273 PRESSURE: 327300 0 0 0 0 0 0 0 0 0 GPRESSURE: 327300 0 0 0 0 0 0 0 0 0 PRESSAVG: 327300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327300 0 0 0 0 0 0 0 0 0 ENERGY: 327300 1784.9691 3427.5532 3491.9172 690.2466 -38.2095 -1097.4642 0.0000 25208.6600 4936.6402 38404.3126 301.5575 33467.6724 38444.1607 303.7155 PRESSURE: 327400 0 0 0 0 0 0 0 0 0 GPRESSURE: 327400 0 0 0 0 0 0 0 0 0 PRESSAVG: 327400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327400 0 0 0 0 0 0 0 0 0 ENERGY: 327400 1762.4610 3356.5067 3504.0511 717.9149 -37.6544 -1076.9785 0.0000 25209.2171 4987.7042 38423.2221 304.6767 33435.5179 38469.9881 303.2962 PRESSURE: 327500 0 0 0 0 0 0 0 0 0 GPRESSURE: 327500 0 0 0 0 0 0 0 0 0 PRESSAVG: 327500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327500 0 0 0 0 0 0 0 0 0 ENERGY: 327500 1774.2374 3399.6393 3475.2988 707.4009 -38.0205 -1108.8986 0.0000 25207.1074 4930.2872 38347.0519 301.1694 33416.7648 38382.5661 301.2601 PRESSURE: 327600 0 0 0 0 0 0 0 0 0 GPRESSURE: 327600 0 0 0 0 0 0 0 0 0 PRESSAVG: 327600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327600 0 0 0 0 0 0 0 0 0 ENERGY: 327600 1782.2410 3273.5502 3521.4919 741.2737 -38.3069 -1114.5488 0.0000 25199.4964 5015.3588 38380.5563 306.3660 33365.1975 38419.1482 302.0317 PRESSURE: 327700 0 0 0 0 0 0 0 0 0 GPRESSURE: 327700 0 0 0 0 0 0 0 0 0 PRESSAVG: 327700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327700 0 0 0 0 0 0 0 0 0 ENERGY: 327700 1741.5987 3320.3136 3529.7726 726.9496 -36.9653 -1104.2946 0.0000 25213.4245 4952.5996 38343.3987 302.5324 33390.7991 38382.2424 302.4594 PRESSURE: 327800 0 0 0 0 0 0 0 0 0 GPRESSURE: 327800 0 0 0 0 0 0 0 0 0 PRESSAVG: 327800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327800 0 0 0 0 0 0 0 0 0 ENERGY: 327800 1740.1830 3293.3017 3524.3122 726.9573 -37.4739 -1053.2498 0.0000 25187.4382 4930.1250 38311.5937 301.1595 33381.4687 38355.0882 301.7029 PRESSURE: 327900 0 0 0 0 0 0 0 0 0 GPRESSURE: 327900 0 0 0 0 0 0 0 0 0 PRESSAVG: 327900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 327900 0 0 0 0 0 0 0 0 0 ENERGY: 327900 1714.0228 3337.9869 3470.0545 722.9675 -37.8574 -1050.8400 0.0000 25208.2602 4926.0576 38290.6521 300.9110 33364.5945 38335.5690 300.0997 PRESSURE: 328000 0 0 0 0 0 0 0 0 0 GPRESSURE: 328000 0 0 0 0 0 0 0 0 0 PRESSAVG: 328000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328000 0 0 0 0 0 0 0 0 0 TIMING: 328000 CPU: 4228.27, 0.0128694/step Wall: 4259.09, 0.0129622/step, 0.626505 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 328000 1784.3460 3337.5043 3505.9550 675.0296 -35.6123 -1055.2636 0.0000 25198.1792 4871.7100 38281.8481 297.5912 33410.1382 38320.4901 300.9466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 328000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 328000 WRITING COORDINATES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 328100 0 0 0 0 0 0 0 0 0 GPRESSURE: 328100 0 0 0 0 0 0 0 0 0 PRESSAVG: 328100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328100 0 0 0 0 0 0 0 0 0 ENERGY: 328100 1745.5200 3405.6705 3454.8925 730.4989 -36.0969 -1080.3325 0.0000 25190.5060 4902.2976 38312.9561 299.4596 33410.6585 38360.2330 298.8566 PRESSURE: 328200 0 0 0 0 0 0 0 0 0 GPRESSURE: 328200 0 0 0 0 0 0 0 0 0 PRESSAVG: 328200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328200 0 0 0 0 0 0 0 0 0 ENERGY: 328200 1765.1932 3350.9051 3471.4774 701.5374 -37.1476 -1096.8087 0.0000 25191.2087 4825.9205 38172.2860 294.7941 33346.3655 38211.9623 298.2213 LDB: ============= START OF LOAD BALANCING ============== 4263.05 LDB: ============== END OF LOAD BALANCING =============== 4263.05 LDB: =============== DONE WITH MIGRATION ================ 4263.05 PRESSURE: 328300 0 0 0 0 0 0 0 0 0 GPRESSURE: 328300 0 0 0 0 0 0 0 0 0 PRESSAVG: 328300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328300 0 0 0 0 0 0 0 0 0 ENERGY: 328300 1782.2461 3284.5864 3480.9290 742.2236 -36.9221 -1077.1463 0.0000 25217.3199 4852.2872 38245.5239 296.4047 33393.2367 38288.3469 297.0472 LDB: ============= START OF LOAD BALANCING ============== 4264.37 LDB: ============== END OF LOAD BALANCING =============== 4264.37 LDB: =============== DONE WITH MIGRATION ================ 4264.37 PRESSURE: 328400 0 0 0 0 0 0 0 0 0 GPRESSURE: 328400 0 0 0 0 0 0 0 0 0 PRESSAVG: 328400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328400 0 0 0 0 0 0 0 0 0 ENERGY: 328400 1780.5473 3318.8709 3483.3882 711.2524 -36.7584 -1068.2444 0.0000 25234.7373 4848.0027 38271.7959 296.1430 33423.7932 38311.0391 298.5918 PRESSURE: 328500 0 0 0 0 0 0 0 0 0 GPRESSURE: 328500 0 0 0 0 0 0 0 0 0 PRESSAVG: 328500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328500 0 0 0 0 0 0 0 0 0 ENERGY: 328500 1821.3387 3302.2717 3504.3972 745.4276 -37.4397 -1116.2250 0.0000 25241.4522 4897.5747 38358.7975 299.1711 33461.2228 38397.0730 300.7819 PRESSURE: 328600 0 0 0 0 0 0 0 0 0 GPRESSURE: 328600 0 0 0 0 0 0 0 0 0 PRESSAVG: 328600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328600 0 0 0 0 0 0 0 0 0 ENERGY: 328600 1838.0274 3290.9745 3511.6598 728.4202 -38.0441 -1069.0615 0.0000 25218.5267 4867.4524 38347.9554 297.3311 33480.5030 38382.5314 302.7539 PRESSURE: 328700 0 0 0 0 0 0 0 0 0 GPRESSURE: 328700 0 0 0 0 0 0 0 0 0 PRESSAVG: 328700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328700 0 0 0 0 0 0 0 0 0 ENERGY: 328700 1770.2622 3375.5446 3494.8103 687.8403 -38.1437 -1094.6871 0.0000 25205.5147 4890.6621 38291.8035 298.7489 33401.1414 38327.2338 300.0695 PRESSURE: 328800 0 0 0 0 0 0 0 0 0 GPRESSURE: 328800 0 0 0 0 0 0 0 0 0 PRESSAVG: 328800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328800 0 0 0 0 0 0 0 0 0 ENERGY: 328800 1774.6474 3310.1689 3470.5901 733.5884 -37.8648 -1057.0568 0.0000 25185.8373 4919.0857 38298.9963 300.4851 33379.9106 38333.3865 301.3343 PRESSURE: 328900 0 0 0 0 0 0 0 0 0 GPRESSURE: 328900 0 0 0 0 0 0 0 0 0 PRESSAVG: 328900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 328900 0 0 0 0 0 0 0 0 0 ENERGY: 328900 1795.0022 3352.6454 3514.1240 741.3402 -37.9643 -1093.8728 0.0000 25211.7629 4852.0298 38335.0673 296.3890 33483.0375 38376.8545 301.1780 PRESSURE: 329000 0 0 0 0 0 0 0 0 0 GPRESSURE: 329000 0 0 0 0 0 0 0 0 0 PRESSAVG: 329000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329000 0 0 0 0 0 0 0 0 0 TIMING: 329000 CPU: 4241.15, 0.0128826/step Wall: 4272.06, 0.0129777/step, 0.623649 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 329000 1721.6390 3334.9833 3488.0582 714.6642 -38.2992 -1064.2871 0.0000 25202.3278 4854.9895 38214.0757 296.5698 33359.0862 38252.2877 300.1840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 329000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 329000 WRITING COORDINATES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 329100 0 0 0 0 0 0 0 0 0 GPRESSURE: 329100 0 0 0 0 0 0 0 0 0 PRESSAVG: 329100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329100 0 0 0 0 0 0 0 0 0 ENERGY: 329100 1707.7209 3373.5138 3491.0064 694.9273 -38.3783 -1124.6469 0.0000 25235.0494 4867.0635 38206.2562 297.3073 33339.1927 38247.3213 297.4751 PRESSURE: 329200 0 0 0 0 0 0 0 0 0 GPRESSURE: 329200 0 0 0 0 0 0 0 0 0 PRESSAVG: 329200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329200 0 0 0 0 0 0 0 0 0 ENERGY: 329200 1730.0578 3327.8420 3499.7546 681.3640 -36.7822 -1093.2222 0.0000 25222.0204 4895.6416 38226.6760 299.0530 33331.0345 38266.9741 298.2827 PRESSURE: 329300 0 0 0 0 0 0 0 0 0 GPRESSURE: 329300 0 0 0 0 0 0 0 0 0 PRESSAVG: 329300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329300 0 0 0 0 0 0 0 0 0 ENERGY: 329300 1730.3197 3380.8633 3472.0115 731.7924 -37.5405 -1105.3874 0.0000 25214.7690 4839.7455 38226.5736 295.6386 33386.8281 38266.1333 298.2447 PRESSURE: 329400 0 0 0 0 0 0 0 0 0 GPRESSURE: 329400 0 0 0 0 0 0 0 0 0 PRESSAVG: 329400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329400 0 0 0 0 0 0 0 0 0 ENERGY: 329400 1764.2702 3287.4300 3502.8498 739.3976 -37.6885 -1085.5061 0.0000 25199.4741 4845.3163 38215.5435 295.9789 33370.2272 38250.9765 296.4646 PRESSURE: 329500 0 0 0 0 0 0 0 0 0 GPRESSURE: 329500 0 0 0 0 0 0 0 0 0 PRESSAVG: 329500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329500 0 0 0 0 0 0 0 0 0 ENERGY: 329500 1729.2877 3359.5385 3508.9590 688.1307 -37.7295 -1082.0193 0.0000 25222.7282 4922.5825 38311.4779 300.6987 33388.8954 38355.3949 300.3188 PRESSURE: 329600 0 0 0 0 0 0 0 0 0 GPRESSURE: 329600 0 0 0 0 0 0 0 0 0 PRESSAVG: 329600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329600 0 0 0 0 0 0 0 0 0 ENERGY: 329600 1762.2600 3306.7337 3468.2560 733.3553 -37.1027 -1081.7977 0.0000 25218.8326 4951.5018 38322.0391 302.4653 33370.5373 38365.6612 300.5082 PRESSURE: 329700 0 0 0 0 0 0 0 0 0 GPRESSURE: 329700 0 0 0 0 0 0 0 0 0 PRESSAVG: 329700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329700 0 0 0 0 0 0 0 0 0 ENERGY: 329700 1719.4425 3347.6772 3458.2297 707.7614 -38.6546 -1023.6757 0.0000 25181.9792 4906.3489 38259.1085 299.7071 33352.7596 38299.1614 300.9021 PRESSURE: 329800 0 0 0 0 0 0 0 0 0 GPRESSURE: 329800 0 0 0 0 0 0 0 0 0 PRESSAVG: 329800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329800 0 0 0 0 0 0 0 0 0 ENERGY: 329800 1715.2857 3360.5438 3493.4948 714.4198 -37.8499 -1064.9507 0.0000 25188.8734 4841.8739 38211.6908 295.7686 33369.8169 38257.5228 298.7886 PRESSURE: 329900 0 0 0 0 0 0 0 0 0 GPRESSURE: 329900 0 0 0 0 0 0 0 0 0 PRESSAVG: 329900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 329900 0 0 0 0 0 0 0 0 0 ENERGY: 329900 1745.9888 3252.2711 3484.1220 717.0258 -38.0846 -1139.2468 0.0000 25231.3018 4887.1827 38140.5608 298.5363 33253.3780 38181.8506 297.8111 PRESSURE: 330000 0 0 0 0 0 0 0 0 0 GPRESSURE: 330000 0 0 0 0 0 0 0 0 0 PRESSAVG: 330000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330000 0 0 0 0 0 0 0 0 0 TIMING: 330000 CPU: 4254.02, 0.0128719/step Wall: 4285.03, 0.012965/step, 0.619438 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330000 1770.5615 3257.7350 3455.2867 712.0056 -37.2343 -1138.2308 0.0000 25236.1121 4812.1587 38068.3945 293.9534 33256.2358 38102.0142 293.3626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 330100 0 0 0 0 0 0 0 0 0 GPRESSURE: 330100 0 0 0 0 0 0 0 0 0 PRESSAVG: 330100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330100 0 0 0 0 0 0 0 0 0 ENERGY: 330100 1730.4445 3264.6913 3463.7559 683.4477 -36.8417 -1113.5341 0.0000 25247.9446 4844.1742 38084.0824 295.9091 33239.9082 38121.6745 294.8326 PRESSURE: 330200 0 0 0 0 0 0 0 0 0 GPRESSURE: 330200 0 0 0 0 0 0 0 0 0 PRESSAVG: 330200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330200 0 0 0 0 0 0 0 0 0 ENERGY: 330200 1740.6553 3286.0955 3473.4988 712.0698 -38.2516 -1113.2215 0.0000 25226.5534 4764.9448 38052.3445 291.0693 33287.3998 38090.4309 293.6995 PRESSURE: 330300 0 0 0 0 0 0 0 0 0 GPRESSURE: 330300 0 0 0 0 0 0 0 0 0 PRESSAVG: 330300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330300 0 0 0 0 0 0 0 0 0 ENERGY: 330300 1736.0261 3357.2908 3457.1878 717.0861 -38.5531 -1135.2035 0.0000 25226.6960 4793.3033 38113.8335 292.8016 33320.5302 38151.4942 293.7816 PRESSURE: 330400 0 0 0 0 0 0 0 0 0 GPRESSURE: 330400 0 0 0 0 0 0 0 0 0 PRESSAVG: 330400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330400 0 0 0 0 0 0 0 0 0 ENERGY: 330400 1687.2341 3286.6641 3501.2599 716.4684 -37.4102 -1115.2498 0.0000 25221.9836 4914.7491 38175.6992 300.2202 33260.9502 38212.2935 296.4860 PRESSURE: 330500 0 0 0 0 0 0 0 0 0 GPRESSURE: 330500 0 0 0 0 0 0 0 0 0 PRESSAVG: 330500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330500 0 0 0 0 0 0 0 0 0 ENERGY: 330500 1746.3673 3345.5509 3452.2919 700.5284 -37.7954 -1124.7510 0.0000 25224.1977 4910.0328 38216.4225 299.9321 33306.3897 38256.2441 297.2965 PRESSURE: 330600 0 0 0 0 0 0 0 0 0 GPRESSURE: 330600 0 0 0 0 0 0 0 0 0 PRESSAVG: 330600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330600 0 0 0 0 0 0 0 0 0 ENERGY: 330600 1767.2079 3364.4414 3461.6691 697.1764 -37.7953 -1075.0216 0.0000 25222.9856 4777.0497 38177.7131 291.8088 33400.6634 38214.3867 296.6794 PRESSURE: 330700 0 0 0 0 0 0 0 0 0 GPRESSURE: 330700 0 0 0 0 0 0 0 0 0 PRESSAVG: 330700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330700 0 0 0 0 0 0 0 0 0 ENERGY: 330700 1747.0928 3338.1072 3464.4299 727.4855 -37.7887 -1130.8115 0.0000 25250.8501 4831.6266 38190.9919 295.1426 33359.3653 38230.6942 296.8601 PRESSURE: 330800 0 0 0 0 0 0 0 0 0 GPRESSURE: 330800 0 0 0 0 0 0 0 0 0 PRESSAVG: 330800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330800 0 0 0 0 0 0 0 0 0 ENERGY: 330800 1831.7208 3306.0517 3473.1356 686.9795 -37.6134 -1058.6093 0.0000 25240.3897 4891.6224 38333.6770 298.8075 33442.0546 38374.0993 298.2501 PRESSURE: 330900 0 0 0 0 0 0 0 0 0 GPRESSURE: 330900 0 0 0 0 0 0 0 0 0 PRESSAVG: 330900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 330900 0 0 0 0 0 0 0 0 0 ENERGY: 330900 1729.1660 3393.5674 3476.7731 717.5138 -37.2050 -1120.1448 0.0000 25244.2646 4992.3092 38396.2444 304.9580 33403.9351 38437.0933 302.0305 PRESSURE: 331000 0 0 0 0 0 0 0 0 0 GPRESSURE: 331000 0 0 0 0 0 0 0 0 0 PRESSAVG: 331000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331000 0 0 0 0 0 0 0 0 0 TIMING: 331000 CPU: 4266.9, 0.0128729/step Wall: 4298, 0.0129657/step, 0.615869 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 331000 1758.2241 3371.4236 3445.2208 693.0357 -36.8646 -1076.1219 0.0000 25214.9728 5005.6719 38375.5624 305.7743 33369.8905 38412.0018 303.5171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 331000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 331000 WRITING COORDINATES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331100 0 0 0 0 0 0 0 0 0 GPRESSURE: 331100 0 0 0 0 0 0 0 0 0 PRESSAVG: 331100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331100 0 0 0 0 0 0 0 0 0 ENERGY: 331100 1788.4324 3315.4611 3513.0534 698.0776 -36.4457 -1096.6322 0.0000 25207.8616 4985.0066 38374.8148 304.5119 33389.8082 38411.8410 303.1314 PRESSURE: 331200 0 0 0 0 0 0 0 0 0 GPRESSURE: 331200 0 0 0 0 0 0 0 0 0 PRESSAVG: 331200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331200 0 0 0 0 0 0 0 0 0 ENERGY: 331200 1750.0041 3376.0319 3476.2330 732.9041 -36.5021 -1051.0784 0.0000 25203.2827 4874.3580 38325.2334 297.7529 33450.8753 38364.5789 301.5491 PRESSURE: 331300 0 0 0 0 0 0 0 0 0 GPRESSURE: 331300 0 0 0 0 0 0 0 0 0 PRESSAVG: 331300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331300 0 0 0 0 0 0 0 0 0 ENERGY: 331300 1766.5220 3401.3869 3455.1048 691.7137 -36.7914 -1037.3694 0.0000 25212.8607 4941.4014 38394.8288 301.8483 33453.4273 38430.8148 303.4162 PRESSURE: 331400 0 0 0 0 0 0 0 0 0 GPRESSURE: 331400 0 0 0 0 0 0 0 0 0 PRESSAVG: 331400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331400 0 0 0 0 0 0 0 0 0 ENERGY: 331400 1686.5877 3396.5653 3497.6744 738.6540 -37.5745 -1110.0754 0.0000 25223.8894 4975.2216 38370.9425 303.9142 33395.7209 38413.6012 301.7596 PRESSURE: 331500 0 0 0 0 0 0 0 0 0 GPRESSURE: 331500 0 0 0 0 0 0 0 0 0 PRESSAVG: 331500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331500 0 0 0 0 0 0 0 0 0 ENERGY: 331500 1696.2152 3346.6933 3503.0990 695.9465 -39.3966 -1061.5653 0.0000 25215.3679 4899.7211 38256.0811 299.3022 33356.3600 38297.3354 301.7614 PRESSURE: 331600 0 0 0 0 0 0 0 0 0 GPRESSURE: 331600 0 0 0 0 0 0 0 0 0 PRESSAVG: 331600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331600 0 0 0 0 0 0 0 0 0 ENERGY: 331600 1764.8280 3333.2931 3510.5966 678.6199 -37.9809 -1099.0408 0.0000 25225.8168 4856.4948 38232.6276 296.6617 33376.1328 38274.8098 297.5400 PRESSURE: 331700 0 0 0 0 0 0 0 0 0 GPRESSURE: 331700 0 0 0 0 0 0 0 0 0 PRESSAVG: 331700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331700 0 0 0 0 0 0 0 0 0 ENERGY: 331700 1714.4829 3360.1991 3477.4359 730.2243 -37.6648 -1073.5341 0.0000 25222.9407 4843.5294 38237.6135 295.8697 33394.0841 38271.8381 299.0420 PRESSURE: 331800 0 0 0 0 0 0 0 0 0 GPRESSURE: 331800 0 0 0 0 0 0 0 0 0 PRESSAVG: 331800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331800 0 0 0 0 0 0 0 0 0 ENERGY: 331800 1711.9416 3349.4319 3476.0205 703.3220 -37.7009 -1042.0782 0.0000 25198.3356 4828.6465 38187.9190 294.9606 33359.2725 38228.2574 298.0482 PRESSURE: 331900 0 0 0 0 0 0 0 0 0 GPRESSURE: 331900 0 0 0 0 0 0 0 0 0 PRESSAVG: 331900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 331900 0 0 0 0 0 0 0 0 0 ENERGY: 331900 1698.3073 3364.8310 3468.7722 710.0359 -36.8627 -1081.0936 0.0000 25212.6984 4852.0402 38188.7287 296.3896 33336.6885 38223.8853 297.6729 PRESSURE: 332000 0 0 0 0 0 0 0 0 0 GPRESSURE: 332000 0 0 0 0 0 0 0 0 0 PRESSAVG: 332000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332000 0 0 0 0 0 0 0 0 0 TIMING: 332000 CPU: 4279.79, 0.0128919/step Wall: 4310.98, 0.0129854/step, 0.6132 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 332000 1687.2700 3245.8522 3491.1455 725.1474 -36.0343 -1087.2293 0.0000 25209.1239 4939.1474 38174.4229 301.7106 33235.2755 38215.5232 297.5502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 332000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 332000 WRITING COORDINATES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 332100 0 0 0 0 0 0 0 0 0 GPRESSURE: 332100 0 0 0 0 0 0 0 0 0 PRESSAVG: 332100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332100 0 0 0 0 0 0 0 0 0 ENERGY: 332100 1718.2351 3355.8756 3464.9698 705.0503 -36.8974 -1130.1438 0.0000 25225.4271 4871.8112 38174.3278 297.5973 33302.5167 38211.0834 295.9909 PRESSURE: 332200 0 0 0 0 0 0 0 0 0 GPRESSURE: 332200 0 0 0 0 0 0 0 0 0 PRESSAVG: 332200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332200 0 0 0 0 0 0 0 0 0 ENERGY: 332200 1723.2562 3207.5777 3490.6495 742.7103 -36.6865 -1066.3938 0.0000 25219.4879 4881.3593 38161.9606 298.1806 33280.6014 38205.3192 294.5611 LDB: ============= START OF LOAD BALANCING ============== 4314.95 LDB: ============== END OF LOAD BALANCING =============== 4314.95 LDB: =============== DONE WITH MIGRATION ================ 4314.95 PRESSURE: 332300 0 0 0 0 0 0 0 0 0 GPRESSURE: 332300 0 0 0 0 0 0 0 0 0 PRESSAVG: 332300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332300 0 0 0 0 0 0 0 0 0 ENERGY: 332300 1753.3951 3301.0099 3463.9424 715.3694 -36.3868 -1078.3128 0.0000 25209.4674 4850.4992 38178.9838 296.2955 33328.4846 38215.5339 297.4584 LDB: ============= START OF LOAD BALANCING ============== 4316.27 LDB: ============== END OF LOAD BALANCING =============== 4316.27 LDB: =============== DONE WITH MIGRATION ================ 4316.27 PRESSURE: 332400 0 0 0 0 0 0 0 0 0 GPRESSURE: 332400 0 0 0 0 0 0 0 0 0 PRESSAVG: 332400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332400 0 0 0 0 0 0 0 0 0 ENERGY: 332400 1755.5811 3300.1020 3498.7446 702.4505 -36.2154 -1103.2471 0.0000 25209.8803 4822.1037 38149.3998 294.5609 33327.2960 38188.0381 297.5059 PRESSURE: 332500 0 0 0 0 0 0 0 0 0 GPRESSURE: 332500 0 0 0 0 0 0 0 0 0 PRESSAVG: 332500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332500 0 0 0 0 0 0 0 0 0 ENERGY: 332500 1768.6282 3259.0564 3484.9137 720.9594 -35.6234 -1118.7488 0.0000 25224.2557 4856.9610 38160.4022 296.6902 33303.4412 38199.6609 297.1801 PRESSURE: 332600 0 0 0 0 0 0 0 0 0 GPRESSURE: 332600 0 0 0 0 0 0 0 0 0 PRESSAVG: 332600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332600 0 0 0 0 0 0 0 0 0 ENERGY: 332600 1710.0195 3338.0511 3532.6871 704.2623 -37.1070 -1093.7679 0.0000 25215.6578 4808.0743 38177.8773 293.7039 33369.8030 38210.8128 295.9775 PRESSURE: 332700 0 0 0 0 0 0 0 0 0 GPRESSURE: 332700 0 0 0 0 0 0 0 0 0 PRESSAVG: 332700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332700 0 0 0 0 0 0 0 0 0 ENERGY: 332700 1713.8351 3305.3832 3482.0965 721.8690 -37.3724 -1099.6950 0.0000 25212.3072 4887.6105 38186.0342 298.5625 33298.4237 38227.0721 297.1718 PRESSURE: 332800 0 0 0 0 0 0 0 0 0 GPRESSURE: 332800 0 0 0 0 0 0 0 0 0 PRESSAVG: 332800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332800 0 0 0 0 0 0 0 0 0 ENERGY: 332800 1641.9280 3357.3422 3452.8513 726.8144 -36.1527 -1111.5641 0.0000 25229.9836 4885.6399 38146.8426 298.4421 33261.2027 38182.2615 296.5737 PRESSURE: 332900 0 0 0 0 0 0 0 0 0 GPRESSURE: 332900 0 0 0 0 0 0 0 0 0 PRESSAVG: 332900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 332900 0 0 0 0 0 0 0 0 0 ENERGY: 332900 1732.6926 3332.2754 3480.2244 717.2893 -36.2034 -1113.8521 0.0000 25229.4112 4852.7346 38194.5722 296.4320 33341.8376 38232.9064 296.3895 PRESSURE: 333000 0 0 0 0 0 0 0 0 0 GPRESSURE: 333000 0 0 0 0 0 0 0 0 0 PRESSAVG: 333000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333000 0 0 0 0 0 0 0 0 0 TIMING: 333000 CPU: 4292.69, 0.0129049/step Wall: 4323.98, 0.0129973/step, 0.610151 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 333000 1733.9349 3351.0454 3464.4871 688.4068 -35.7302 -1090.2025 0.0000 25215.8838 4882.8697 38210.6951 298.2729 33327.8254 38247.9982 297.6353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 333000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 333000 WRITING COORDINATES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 333100 0 0 0 0 0 0 0 0 0 GPRESSURE: 333100 0 0 0 0 0 0 0 0 0 PRESSAVG: 333100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333100 0 0 0 0 0 0 0 0 0 ENERGY: 333100 1760.6542 3374.5634 3461.4587 693.3964 -36.1258 -1112.2092 0.0000 25219.2786 4851.6019 38212.6181 296.3628 33361.0162 38249.0110 298.4455 PRESSURE: 333200 0 0 0 0 0 0 0 0 0 GPRESSURE: 333200 0 0 0 0 0 0 0 0 0 PRESSAVG: 333200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333200 0 0 0 0 0 0 0 0 0 ENERGY: 333200 1736.2662 3335.4082 3494.1814 712.2618 -35.9493 -1115.1423 0.0000 25226.7512 4876.5683 38230.3455 297.8879 33353.7772 38271.8526 297.2072 PRESSURE: 333300 0 0 0 0 0 0 0 0 0 GPRESSURE: 333300 0 0 0 0 0 0 0 0 0 PRESSAVG: 333300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333300 0 0 0 0 0 0 0 0 0 ENERGY: 333300 1740.4795 3395.2156 3467.4393 686.4741 -36.1579 -1101.1342 0.0000 25225.5980 4917.7817 38295.6959 300.4055 33377.9142 38333.2987 298.9596 PRESSURE: 333400 0 0 0 0 0 0 0 0 0 GPRESSURE: 333400 0 0 0 0 0 0 0 0 0 PRESSAVG: 333400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333400 0 0 0 0 0 0 0 0 0 ENERGY: 333400 1715.2106 3347.4669 3511.2661 723.1543 -36.7946 -1080.9025 0.0000 25198.7345 4852.5175 38230.6528 296.4188 33378.1353 38276.9694 300.0622 PRESSURE: 333500 0 0 0 0 0 0 0 0 0 GPRESSURE: 333500 0 0 0 0 0 0 0 0 0 PRESSAVG: 333500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333500 0 0 0 0 0 0 0 0 0 ENERGY: 333500 1732.2635 3397.9289 3493.6392 716.9984 -37.1276 -1142.5638 0.0000 25189.7399 4922.1856 38273.0640 300.6745 33350.8784 38310.1710 299.1227 PRESSURE: 333600 0 0 0 0 0 0 0 0 0 GPRESSURE: 333600 0 0 0 0 0 0 0 0 0 PRESSAVG: 333600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333600 0 0 0 0 0 0 0 0 0 ENERGY: 333600 1756.3602 3354.8139 3495.6872 701.6701 -37.1319 -1088.8847 0.0000 25187.3377 4865.9673 38235.8199 297.2404 33369.8526 38279.7797 299.5466 PRESSURE: 333700 0 0 0 0 0 0 0 0 0 GPRESSURE: 333700 0 0 0 0 0 0 0 0 0 PRESSAVG: 333700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333700 0 0 0 0 0 0 0 0 0 ENERGY: 333700 1760.8264 3367.7776 3464.9661 705.2566 -36.0756 -1113.9571 0.0000 25213.4712 4840.0721 38202.3374 295.6585 33362.2653 38240.3551 299.4223 PRESSURE: 333800 0 0 0 0 0 0 0 0 0 GPRESSURE: 333800 0 0 0 0 0 0 0 0 0 PRESSAVG: 333800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333800 0 0 0 0 0 0 0 0 0 ENERGY: 333800 1717.6023 3354.2789 3482.3215 693.4020 -35.3267 -1078.3513 0.0000 25205.7526 4877.1838 38216.8631 297.9255 33339.6793 38259.1012 298.0442 PRESSURE: 333900 0 0 0 0 0 0 0 0 0 GPRESSURE: 333900 0 0 0 0 0 0 0 0 0 PRESSAVG: 333900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 333900 0 0 0 0 0 0 0 0 0 ENERGY: 333900 1686.4035 3330.4797 3472.7208 706.2110 -35.8321 -1089.6007 0.0000 25204.0251 4969.1436 38243.5510 303.5429 33274.4074 38287.2521 298.2761 PRESSURE: 334000 0 0 0 0 0 0 0 0 0 GPRESSURE: 334000 0 0 0 0 0 0 0 0 0 PRESSAVG: 334000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334000 0 0 0 0 0 0 0 0 0 TIMING: 334000 CPU: 4305.57, 0.012876/step Wall: 4336.95, 0.0129687/step, 0.605204 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 334000 1798.7976 3374.0073 3464.8606 727.7452 -36.1394 -1085.3843 0.0000 25184.2378 4732.9125 38161.0373 289.1126 33428.1248 38195.8307 296.0665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 334000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 334000 WRITING COORDINATES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 334100 0 0 0 0 0 0 0 0 0 GPRESSURE: 334100 0 0 0 0 0 0 0 0 0 PRESSAVG: 334100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334100 0 0 0 0 0 0 0 0 0 ENERGY: 334100 1752.8260 3332.8640 3477.7566 699.7825 -35.9475 -1107.8087 0.0000 25197.6584 4887.3321 38204.4635 298.5454 33317.1313 38242.2288 296.2053 PRESSURE: 334200 0 0 0 0 0 0 0 0 0 GPRESSURE: 334200 0 0 0 0 0 0 0 0 0 PRESSAVG: 334200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334200 0 0 0 0 0 0 0 0 0 ENERGY: 334200 1731.9890 3357.2911 3484.3837 719.3739 -36.7597 -1071.1076 0.0000 25191.9410 4895.2084 38272.3198 299.0266 33377.1114 38315.1729 298.4148 PRESSURE: 334300 0 0 0 0 0 0 0 0 0 GPRESSURE: 334300 0 0 0 0 0 0 0 0 0 PRESSAVG: 334300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334300 0 0 0 0 0 0 0 0 0 ENERGY: 334300 1751.1420 3340.6463 3471.4800 720.4387 -37.1256 -1109.1214 0.0000 25207.2282 4928.9181 38273.6063 301.0857 33344.6882 38311.6292 299.0146 PRESSURE: 334400 0 0 0 0 0 0 0 0 0 GPRESSURE: 334400 0 0 0 0 0 0 0 0 0 PRESSAVG: 334400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334400 0 0 0 0 0 0 0 0 0 ENERGY: 334400 1723.6938 3315.5040 3507.9464 733.0924 -36.7431 -1068.0621 0.0000 25203.3528 4924.0821 38302.8664 300.7903 33378.7842 38340.6702 299.9907 PRESSURE: 334500 0 0 0 0 0 0 0 0 0 GPRESSURE: 334500 0 0 0 0 0 0 0 0 0 PRESSAVG: 334500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334500 0 0 0 0 0 0 0 0 0 ENERGY: 334500 1767.4461 3344.3181 3495.7999 699.5273 -37.4533 -1127.8814 0.0000 25217.7428 4956.9180 38316.4174 302.7961 33359.4994 38357.8869 301.1313 PRESSURE: 334600 0 0 0 0 0 0 0 0 0 GPRESSURE: 334600 0 0 0 0 0 0 0 0 0 PRESSAVG: 334600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334600 0 0 0 0 0 0 0 0 0 ENERGY: 334600 1743.2119 3353.4956 3487.4610 719.5533 -37.2859 -1075.5494 0.0000 25193.7477 4878.5774 38263.2116 298.0107 33384.6342 38298.3285 300.8563 PRESSURE: 334700 0 0 0 0 0 0 0 0 0 GPRESSURE: 334700 0 0 0 0 0 0 0 0 0 PRESSAVG: 334700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334700 0 0 0 0 0 0 0 0 0 ENERGY: 334700 1731.4906 3330.4159 3497.0219 696.4376 -38.5801 -1057.4273 0.0000 25186.2781 4963.5846 38309.2213 303.2034 33345.6367 38348.9780 301.1435 PRESSURE: 334800 0 0 0 0 0 0 0 0 0 GPRESSURE: 334800 0 0 0 0 0 0 0 0 0 PRESSAVG: 334800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334800 0 0 0 0 0 0 0 0 0 ENERGY: 334800 1786.3339 3362.3996 3489.1823 722.1066 -37.9209 -1078.5031 0.0000 25176.4941 4871.3514 38291.4439 297.5693 33420.0926 38328.7210 301.4133 PRESSURE: 334900 0 0 0 0 0 0 0 0 0 GPRESSURE: 334900 0 0 0 0 0 0 0 0 0 PRESSAVG: 334900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 334900 0 0 0 0 0 0 0 0 0 ENERGY: 334900 1774.3789 3381.6222 3493.9260 693.5412 -36.6977 -1117.8513 0.0000 25190.8366 4924.7939 38304.5498 300.8338 33379.7559 38345.7537 299.8572 PRESSURE: 335000 0 0 0 0 0 0 0 0 0 GPRESSURE: 335000 0 0 0 0 0 0 0 0 0 PRESSAVG: 335000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335000 0 0 0 0 0 0 0 0 0 TIMING: 335000 CPU: 4318.43, 0.0128601/step Wall: 4349.9, 0.0129506/step, 0.600764 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 335000 1770.5617 3319.4958 3488.8872 722.4412 -36.7645 -1106.0893 0.0000 25208.9427 4899.7777 38267.2523 299.3057 33367.4747 38310.2988 299.7153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 335100 0 0 0 0 0 0 0 0 0 GPRESSURE: 335100 0 0 0 0 0 0 0 0 0 PRESSAVG: 335100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335100 0 0 0 0 0 0 0 0 0 ENERGY: 335100 1731.7448 3304.7195 3501.5203 711.7018 -36.6041 -995.4380 0.0000 25188.0202 4933.2210 38338.8855 301.3486 33405.6645 38377.7429 300.4127 PRESSURE: 335200 0 0 0 0 0 0 0 0 0 GPRESSURE: 335200 0 0 0 0 0 0 0 0 0 PRESSAVG: 335200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335200 0 0 0 0 0 0 0 0 0 ENERGY: 335200 1721.5381 3399.3976 3503.8394 707.7433 -37.3718 -1072.9564 0.0000 25214.2414 4890.7872 38327.2187 298.7565 33436.4316 38367.8015 301.5616 PRESSURE: 335300 0 0 0 0 0 0 0 0 0 GPRESSURE: 335300 0 0 0 0 0 0 0 0 0 PRESSAVG: 335300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335300 0 0 0 0 0 0 0 0 0 ENERGY: 335300 1755.8709 3326.6144 3495.2793 687.6629 -37.8594 -1093.2185 0.0000 25236.5627 4894.2198 38265.1320 298.9662 33370.9122 38302.1825 300.0902 PRESSURE: 335400 0 0 0 0 0 0 0 0 0 GPRESSURE: 335400 0 0 0 0 0 0 0 0 0 PRESSAVG: 335400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335400 0 0 0 0 0 0 0 0 0 ENERGY: 335400 1743.0831 3256.6640 3520.8586 722.3998 -38.1216 -1129.5540 0.0000 25246.4357 4963.2222 38284.9878 303.1812 33321.7656 38324.6254 300.1318 PRESSURE: 335500 0 0 0 0 0 0 0 0 0 GPRESSURE: 335500 0 0 0 0 0 0 0 0 0 PRESSAVG: 335500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335500 0 0 0 0 0 0 0 0 0 ENERGY: 335500 1760.2982 3351.9679 3515.5514 717.0813 -38.3435 -1143.4855 0.0000 25233.8238 4916.7157 38313.6093 300.3404 33396.8936 38355.4000 299.0695 PRESSURE: 335600 0 0 0 0 0 0 0 0 0 GPRESSURE: 335600 0 0 0 0 0 0 0 0 0 PRESSAVG: 335600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335600 0 0 0 0 0 0 0 0 0 ENERGY: 335600 1759.8751 3277.6897 3487.1023 712.7737 -37.8506 -1055.1031 0.0000 25218.4231 4876.6160 38239.5262 297.8908 33362.9102 38278.6326 298.4069 PRESSURE: 335700 0 0 0 0 0 0 0 0 0 GPRESSURE: 335700 0 0 0 0 0 0 0 0 0 PRESSAVG: 335700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335700 0 0 0 0 0 0 0 0 0 ENERGY: 335700 1751.6935 3359.2070 3523.2113 707.3877 -38.1113 -1071.6286 0.0000 25203.8831 4868.2054 38303.8481 297.3771 33435.6427 38336.3201 298.6249 PRESSURE: 335800 0 0 0 0 0 0 0 0 0 GPRESSURE: 335800 0 0 0 0 0 0 0 0 0 PRESSAVG: 335800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335800 0 0 0 0 0 0 0 0 0 ENERGY: 335800 1766.5182 3341.6618 3482.3193 696.9326 -36.5808 -1108.6935 0.0000 25236.4685 4903.4200 38282.0463 299.5282 33378.6263 38321.7078 300.8128 PRESSURE: 335900 0 0 0 0 0 0 0 0 0 GPRESSURE: 335900 0 0 0 0 0 0 0 0 0 PRESSAVG: 335900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 335900 0 0 0 0 0 0 0 0 0 ENERGY: 335900 1749.7582 3297.5639 3489.4757 731.5656 -36.9643 -1088.8737 0.0000 25209.3605 4917.0428 38268.9286 300.3603 33351.8858 38313.8589 299.1675 PRESSURE: 336000 0 0 0 0 0 0 0 0 0 GPRESSURE: 336000 0 0 0 0 0 0 0 0 0 PRESSAVG: 336000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336000 0 0 0 0 0 0 0 0 0 TIMING: 336000 CPU: 4331.27, 0.0128366/step Wall: 4362.82, 0.0129272/step, 0.596088 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 336000 1787.3267 3416.1927 3433.9728 693.3084 -36.9690 -1084.5405 0.0000 25199.4053 4887.5923 38296.2886 298.5613 33408.6963 38332.7720 299.3890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 336000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 336000 WRITING COORDINATES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336100 0 0 0 0 0 0 0 0 0 GPRESSURE: 336100 0 0 0 0 0 0 0 0 0 PRESSAVG: 336100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336100 0 0 0 0 0 0 0 0 0 ENERGY: 336100 1801.3604 3342.5155 3501.9319 699.3759 -36.2563 -1091.6355 0.0000 25202.2910 4853.6829 38273.2658 296.4900 33419.5829 38312.2169 300.9880 PRESSURE: 336200 0 0 0 0 0 0 0 0 0 GPRESSURE: 336200 0 0 0 0 0 0 0 0 0 PRESSAVG: 336200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336200 0 0 0 0 0 0 0 0 0 ENERGY: 336200 1781.8989 3371.4880 3479.5388 716.0086 -35.7145 -1067.8011 0.0000 25183.1381 4814.8696 38243.4264 294.1190 33428.5568 38279.6901 299.0818 LDB: ============= START OF LOAD BALANCING ============== 4366.79 LDB: ============== END OF LOAD BALANCING =============== 4366.79 LDB: =============== DONE WITH MIGRATION ================ 4366.79 PRESSURE: 336300 0 0 0 0 0 0 0 0 0 GPRESSURE: 336300 0 0 0 0 0 0 0 0 0 PRESSAVG: 336300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336300 0 0 0 0 0 0 0 0 0 ENERGY: 336300 1765.1193 3353.5723 3504.2739 738.1411 -35.2703 -1089.6245 0.0000 25181.4486 4851.9389 38269.5991 296.3834 33417.6603 38310.4438 299.8585 LDB: ============= START OF LOAD BALANCING ============== 4368.1 LDB: ============== END OF LOAD BALANCING =============== 4368.1 LDB: =============== DONE WITH MIGRATION ================ 4368.1 PRESSURE: 336400 0 0 0 0 0 0 0 0 0 GPRESSURE: 336400 0 0 0 0 0 0 0 0 0 PRESSAVG: 336400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336400 0 0 0 0 0 0 0 0 0 ENERGY: 336400 1729.7570 3334.9657 3556.9861 691.7153 -35.4281 -1133.7892 0.0000 25203.3389 4904.5853 38252.1311 299.5994 33347.5458 38291.4553 299.2462 PRESSURE: 336500 0 0 0 0 0 0 0 0 0 GPRESSURE: 336500 0 0 0 0 0 0 0 0 0 PRESSAVG: 336500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336500 0 0 0 0 0 0 0 0 0 ENERGY: 336500 1750.7890 3318.9247 3525.9230 712.7699 -36.6128 -1074.2568 0.0000 25183.4651 4882.4735 38263.4757 298.2487 33381.0022 38305.2638 300.7241 PRESSURE: 336600 0 0 0 0 0 0 0 0 0 GPRESSURE: 336600 0 0 0 0 0 0 0 0 0 PRESSAVG: 336600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336600 0 0 0 0 0 0 0 0 0 ENERGY: 336600 1749.5671 3353.8051 3515.1295 692.4941 -36.0441 -1104.8742 0.0000 25202.9967 4923.1099 38296.1841 300.7310 33373.0741 38334.3016 299.7878 PRESSURE: 336700 0 0 0 0 0 0 0 0 0 GPRESSURE: 336700 0 0 0 0 0 0 0 0 0 PRESSAVG: 336700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336700 0 0 0 0 0 0 0 0 0 ENERGY: 336700 1712.6487 3376.0322 3516.7111 715.3057 -35.9435 -1115.5253 0.0000 25198.4359 4948.2103 38315.8752 302.2642 33367.6649 38361.1132 301.6704 PRESSURE: 336800 0 0 0 0 0 0 0 0 0 GPRESSURE: 336800 0 0 0 0 0 0 0 0 0 PRESSAVG: 336800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336800 0 0 0 0 0 0 0 0 0 ENERGY: 336800 1724.5681 3402.2510 3548.7141 709.3297 -37.0485 -1084.2159 0.0000 25181.4082 4961.8937 38406.9005 303.1001 33445.0068 38449.4436 301.9834 PRESSURE: 336900 0 0 0 0 0 0 0 0 0 GPRESSURE: 336900 0 0 0 0 0 0 0 0 0 PRESSAVG: 336900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 336900 0 0 0 0 0 0 0 0 0 ENERGY: 336900 1785.9373 3391.0327 3533.7571 710.5418 -36.9029 -1133.3491 0.0000 25207.9202 4961.6631 38420.6002 303.0860 33458.9371 38460.9451 303.0611 PRESSURE: 337000 0 0 0 0 0 0 0 0 0 GPRESSURE: 337000 0 0 0 0 0 0 0 0 0 PRESSAVG: 337000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337000 0 0 0 0 0 0 0 0 0 TIMING: 337000 CPU: 4344.16, 0.0128956/step Wall: 4375.81, 0.0129854/step, 0.595166 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 337000 1758.3445 3392.4923 3548.2316 706.1697 -36.9673 -1073.1740 0.0000 25196.6912 4932.7443 38424.5323 301.3195 33491.7880 38465.7153 304.2835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 337000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 337000 WRITING COORDINATES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 337100 0 0 0 0 0 0 0 0 0 GPRESSURE: 337100 0 0 0 0 0 0 0 0 0 PRESSAVG: 337100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337100 0 0 0 0 0 0 0 0 0 ENERGY: 337100 1814.7938 3306.3655 3530.7484 716.4898 -38.3914 -1128.9104 0.0000 25216.4729 4939.3629 38356.9314 301.7238 33417.5685 38400.7855 301.9550 PRESSURE: 337200 0 0 0 0 0 0 0 0 0 GPRESSURE: 337200 0 0 0 0 0 0 0 0 0 PRESSAVG: 337200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337200 0 0 0 0 0 0 0 0 0 ENERGY: 337200 1781.3992 3317.3548 3531.1690 724.8600 -36.7543 -1101.4961 0.0000 25201.1514 4894.6779 38312.3619 298.9942 33417.6840 38353.0842 302.9383 PRESSURE: 337300 0 0 0 0 0 0 0 0 0 GPRESSURE: 337300 0 0 0 0 0 0 0 0 0 PRESSAVG: 337300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337300 0 0 0 0 0 0 0 0 0 ENERGY: 337300 1724.8094 3379.6600 3512.0803 705.9487 -37.2625 -1150.8420 0.0000 25238.2925 4893.2695 38265.9559 298.9081 33372.6865 38309.0946 300.3636 PRESSURE: 337400 0 0 0 0 0 0 0 0 0 GPRESSURE: 337400 0 0 0 0 0 0 0 0 0 PRESSAVG: 337400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337400 0 0 0 0 0 0 0 0 0 ENERGY: 337400 1762.5783 3219.1067 3519.1677 742.9260 -36.0100 -1074.6249 0.0000 25208.4483 4868.1307 38209.7228 297.3725 33341.5921 38254.6961 297.4516 PRESSURE: 337500 0 0 0 0 0 0 0 0 0 GPRESSURE: 337500 0 0 0 0 0 0 0 0 0 PRESSAVG: 337500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337500 0 0 0 0 0 0 0 0 0 ENERGY: 337500 1786.9660 3272.4600 3532.5976 742.7943 -34.7412 -1059.7239 0.0000 25190.1381 4807.9260 38238.4168 293.6949 33430.4909 38271.1856 297.2366 PRESSURE: 337600 0 0 0 0 0 0 0 0 0 GPRESSURE: 337600 0 0 0 0 0 0 0 0 0 PRESSAVG: 337600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337600 0 0 0 0 0 0 0 0 0 ENERGY: 337600 1784.3767 3311.2088 3472.1307 693.8600 -36.0052 -1075.6965 0.0000 25216.1376 4822.5751 38188.5870 294.5897 33366.0119 38222.9783 296.6027 PRESSURE: 337700 0 0 0 0 0 0 0 0 0 GPRESSURE: 337700 0 0 0 0 0 0 0 0 0 PRESSAVG: 337700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337700 0 0 0 0 0 0 0 0 0 ENERGY: 337700 1787.1523 3281.2451 3493.5523 744.4495 -37.0258 -1189.9735 0.0000 25223.7932 4906.0796 38209.2727 299.6906 33303.1931 38247.2852 297.6186 PRESSURE: 337800 0 0 0 0 0 0 0 0 0 GPRESSURE: 337800 0 0 0 0 0 0 0 0 0 PRESSAVG: 337800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337800 0 0 0 0 0 0 0 0 0 ENERGY: 337800 1689.5849 3230.4299 3489.9158 730.9634 -36.7682 -1075.5580 0.0000 25181.8650 5029.2226 38239.6554 307.2129 33210.4328 38284.4861 298.7183 PRESSURE: 337900 0 0 0 0 0 0 0 0 0 GPRESSURE: 337900 0 0 0 0 0 0 0 0 0 PRESSAVG: 337900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 337900 0 0 0 0 0 0 0 0 0 ENERGY: 337900 1789.7316 3320.2184 3516.1410 690.3059 -36.4342 -1087.6644 0.0000 25185.2900 4824.6255 38202.2138 294.7150 33377.5883 38240.9648 297.7601 PRESSURE: 338000 0 0 0 0 0 0 0 0 0 GPRESSURE: 338000 0 0 0 0 0 0 0 0 0 PRESSAVG: 338000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338000 0 0 0 0 0 0 0 0 0 TIMING: 338000 CPU: 4357.05, 0.0128862/step Wall: 4388.78, 0.0129727/step, 0.590977 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 338000 1764.4798 3321.9758 3460.7974 730.8714 -37.3741 -1087.7141 0.0000 25191.3873 4824.8753 38169.2988 294.7302 33344.4235 38210.5696 296.8550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 338000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 338000 WRITING COORDINATES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 338100 0 0 0 0 0 0 0 0 0 GPRESSURE: 338100 0 0 0 0 0 0 0 0 0 PRESSAVG: 338100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338100 0 0 0 0 0 0 0 0 0 ENERGY: 338100 1746.9228 3290.5444 3498.4127 718.4788 -37.1451 -1090.1705 0.0000 25196.5443 4855.5518 38179.1392 296.6041 33323.5874 38218.7928 296.9879 PRESSURE: 338200 0 0 0 0 0 0 0 0 0 GPRESSURE: 338200 0 0 0 0 0 0 0 0 0 PRESSAVG: 338200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338200 0 0 0 0 0 0 0 0 0 ENERGY: 338200 1767.8523 3313.6232 3484.7585 722.6913 -38.3352 -1121.6978 0.0000 25213.3033 4840.7704 38182.9662 295.7012 33342.1957 38218.0084 296.8959 PRESSURE: 338300 0 0 0 0 0 0 0 0 0 GPRESSURE: 338300 0 0 0 0 0 0 0 0 0 PRESSAVG: 338300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338300 0 0 0 0 0 0 0 0 0 ENERGY: 338300 1725.6403 3338.1067 3470.9758 712.2305 -37.4616 -1138.5455 0.0000 25223.8321 4875.3718 38170.1500 297.8148 33294.7782 38214.9853 298.0116 PRESSURE: 338400 0 0 0 0 0 0 0 0 0 GPRESSURE: 338400 0 0 0 0 0 0 0 0 0 PRESSAVG: 338400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338400 0 0 0 0 0 0 0 0 0 ENERGY: 338400 1792.5322 3340.0675 3513.9385 705.3348 -37.9228 -1101.5809 0.0000 25210.4733 4808.5800 38231.4226 293.7348 33422.8426 38264.4595 297.5143 PRESSURE: 338500 0 0 0 0 0 0 0 0 0 GPRESSURE: 338500 0 0 0 0 0 0 0 0 0 PRESSAVG: 338500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338500 0 0 0 0 0 0 0 0 0 ENERGY: 338500 1749.2366 3326.2767 3495.3522 713.5116 -38.2777 -1113.5850 0.0000 25207.7206 4842.6025 38182.8375 295.8131 33340.2350 38222.1258 297.8586 PRESSURE: 338600 0 0 0 0 0 0 0 0 0 GPRESSURE: 338600 0 0 0 0 0 0 0 0 0 PRESSAVG: 338600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338600 0 0 0 0 0 0 0 0 0 ENERGY: 338600 1778.6787 3278.9438 3489.0596 692.8157 -38.6084 -1085.0335 0.0000 25170.2964 4842.7036 38128.8559 295.8193 33286.1523 38172.6218 296.4219 PRESSURE: 338700 0 0 0 0 0 0 0 0 0 GPRESSURE: 338700 0 0 0 0 0 0 0 0 0 PRESSAVG: 338700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338700 0 0 0 0 0 0 0 0 0 ENERGY: 338700 1719.8904 3330.2242 3470.8354 736.8740 -38.4089 -1124.1791 0.0000 25170.6553 4862.1906 38128.0819 297.0097 33265.8914 38170.8026 296.6314 PRESSURE: 338800 0 0 0 0 0 0 0 0 0 GPRESSURE: 338800 0 0 0 0 0 0 0 0 0 PRESSAVG: 338800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338800 0 0 0 0 0 0 0 0 0 ENERGY: 338800 1744.4366 3314.0333 3476.5539 685.5568 -37.3524 -1078.7552 0.0000 25169.6072 4810.0619 38084.1421 293.8254 33274.0802 38127.0489 295.8191 PRESSURE: 338900 0 0 0 0 0 0 0 0 0 GPRESSURE: 338900 0 0 0 0 0 0 0 0 0 PRESSAVG: 338900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 338900 0 0 0 0 0 0 0 0 0 ENERGY: 338900 1763.8805 3229.2914 3488.4189 716.7547 -36.9532 -1081.3781 0.0000 25174.9817 4824.6466 38079.6427 294.7163 33254.9961 38120.2873 294.3108 PRESSURE: 339000 0 0 0 0 0 0 0 0 0 GPRESSURE: 339000 0 0 0 0 0 0 0 0 0 PRESSAVG: 339000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339000 0 0 0 0 0 0 0 0 0 TIMING: 339000 CPU: 4369.92, 0.012874/step Wall: 4401.74, 0.0129585/step, 0.586734 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 339000 1748.5864 3307.6363 3454.7661 730.8944 -36.5752 -1098.1752 0.0000 25200.2530 4875.5296 38182.9155 297.8245 33307.3859 38220.8640 296.8369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 339000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 339000 WRITING COORDINATES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 339100 0 0 0 0 0 0 0 0 0 GPRESSURE: 339100 0 0 0 0 0 0 0 0 0 PRESSAVG: 339100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339100 0 0 0 0 0 0 0 0 0 ENERGY: 339100 1759.4351 3231.8280 3462.5012 732.5995 -36.4401 -1092.0102 0.0000 25200.3348 4851.6971 38109.9454 296.3687 33258.2483 38153.5770 296.3116 PRESSURE: 339200 0 0 0 0 0 0 0 0 0 GPRESSURE: 339200 0 0 0 0 0 0 0 0 0 PRESSAVG: 339200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339200 0 0 0 0 0 0 0 0 0 ENERGY: 339200 1748.3973 3316.2588 3473.1463 700.2376 -38.3953 -1069.8678 0.0000 25216.1833 4806.0017 38151.9620 293.5773 33345.9602 38192.3729 296.0935 PRESSURE: 339300 0 0 0 0 0 0 0 0 0 GPRESSURE: 339300 0 0 0 0 0 0 0 0 0 PRESSAVG: 339300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339300 0 0 0 0 0 0 0 0 0 ENERGY: 339300 1721.4252 3261.6976 3492.4192 750.4971 -37.4993 -1154.2736 0.0000 25209.8223 4869.1988 38113.2874 297.4378 33244.0886 38152.4253 295.4212 PRESSURE: 339400 0 0 0 0 0 0 0 0 0 GPRESSURE: 339400 0 0 0 0 0 0 0 0 0 PRESSAVG: 339400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339400 0 0 0 0 0 0 0 0 0 ENERGY: 339400 1714.8406 3342.3709 3463.2441 741.9535 -37.5179 -1058.9116 0.0000 25158.2498 4851.5424 38175.7718 296.3592 33324.2294 38214.6470 295.3903 PRESSURE: 339500 0 0 0 0 0 0 0 0 0 GPRESSURE: 339500 0 0 0 0 0 0 0 0 0 PRESSAVG: 339500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339500 0 0 0 0 0 0 0 0 0 ENERGY: 339500 1741.1528 3308.7977 3502.1167 728.9905 -38.4274 -1088.2909 0.0000 25172.6804 4849.9114 38176.9311 296.2596 33327.0197 38212.8751 296.4363 PRESSURE: 339600 0 0 0 0 0 0 0 0 0 GPRESSURE: 339600 0 0 0 0 0 0 0 0 0 PRESSAVG: 339600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339600 0 0 0 0 0 0 0 0 0 ENERGY: 339600 1717.6846 3348.7822 3518.2966 701.9401 -38.4071 -1105.7089 0.0000 25188.5512 4841.4038 38172.5425 295.7399 33331.1387 38212.9485 297.1497 PRESSURE: 339700 0 0 0 0 0 0 0 0 0 GPRESSURE: 339700 0 0 0 0 0 0 0 0 0 PRESSAVG: 339700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339700 0 0 0 0 0 0 0 0 0 ENERGY: 339700 1691.5081 3296.7340 3485.0786 737.6017 -37.5211 -1102.4831 0.0000 25196.6619 4885.2981 38152.8782 298.4212 33267.5801 38192.5165 297.6593 PRESSURE: 339800 0 0 0 0 0 0 0 0 0 GPRESSURE: 339800 0 0 0 0 0 0 0 0 0 PRESSAVG: 339800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339800 0 0 0 0 0 0 0 0 0 ENERGY: 339800 1752.6962 3318.1187 3468.5957 703.7457 -37.0216 -1099.3845 0.0000 25181.3355 4800.5891 38088.6748 293.2467 33288.0857 38126.6016 296.6141 PRESSURE: 339900 0 0 0 0 0 0 0 0 0 GPRESSURE: 339900 0 0 0 0 0 0 0 0 0 PRESSAVG: 339900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 339900 0 0 0 0 0 0 0 0 0 ENERGY: 339900 1730.1671 3344.0979 3507.4192 700.6841 -37.2805 -1097.1951 0.0000 25187.1786 4837.7430 38172.8142 295.5163 33335.0712 38209.3123 295.6000 PRESSURE: 340000 0 0 0 0 0 0 0 0 0 GPRESSURE: 340000 0 0 0 0 0 0 0 0 0 PRESSAVG: 340000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340000 0 0 0 0 0 0 0 0 0 TIMING: 340000 CPU: 4382.81, 0.0128912/step Wall: 4414.72, 0.0129747/step, 0.583862 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340000 1740.9468 3437.4231 3492.8366 700.3349 -35.9462 -1135.1928 0.0000 25205.5904 4802.7945 38208.7871 293.3814 33405.9927 38241.2132 298.0100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 340100 0 0 0 0 0 0 0 0 0 GPRESSURE: 340100 0 0 0 0 0 0 0 0 0 PRESSAVG: 340100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340100 0 0 0 0 0 0 0 0 0 ENERGY: 340100 1734.2655 3412.7370 3485.4918 717.9217 -35.9122 -1070.6345 0.0000 25199.4649 4845.9622 38289.2963 296.0183 33443.3342 38330.0084 300.9605 PRESSURE: 340200 0 0 0 0 0 0 0 0 0 GPRESSURE: 340200 0 0 0 0 0 0 0 0 0 PRESSAVG: 340200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340200 0 0 0 0 0 0 0 0 0 ENERGY: 340200 1779.2325 3277.7847 3474.6484 722.9597 -36.3853 -1091.9988 0.0000 25217.4889 4906.4052 38250.1352 299.7105 33343.7300 38289.2275 301.2220 LDB: ============= START OF LOAD BALANCING ============== 4418.68 LDB: ============== END OF LOAD BALANCING =============== 4418.68 LDB: =============== DONE WITH MIGRATION ================ 4418.68 PRESSURE: 340300 0 0 0 0 0 0 0 0 0 GPRESSURE: 340300 0 0 0 0 0 0 0 0 0 PRESSAVG: 340300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340300 0 0 0 0 0 0 0 0 0 ENERGY: 340300 1704.7067 3392.3460 3538.3859 691.7047 -35.9475 -1109.5980 0.0000 25231.5776 4857.7470 38270.9225 296.7382 33413.1755 38311.8615 300.5604 LDB: ============= START OF LOAD BALANCING ============== 4420 LDB: ============== END OF LOAD BALANCING =============== 4420 LDB: =============== DONE WITH MIGRATION ================ 4420 PRESSURE: 340400 0 0 0 0 0 0 0 0 0 GPRESSURE: 340400 0 0 0 0 0 0 0 0 0 PRESSAVG: 340400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340400 0 0 0 0 0 0 0 0 0 ENERGY: 340400 1771.2945 3299.0706 3505.1627 731.4294 -36.2152 -1123.4602 0.0000 25222.2630 4890.3615 38259.9064 298.7305 33369.5449 38299.9980 297.9416 PRESSURE: 340500 0 0 0 0 0 0 0 0 0 GPRESSURE: 340500 0 0 0 0 0 0 0 0 0 PRESSAVG: 340500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340500 0 0 0 0 0 0 0 0 0 ENERGY: 340500 1763.9556 3302.6508 3495.4521 728.5376 -37.0712 -1128.8443 0.0000 25227.8687 4917.9283 38270.4775 300.4144 33352.5492 38315.0566 298.8994 PRESSURE: 340600 0 0 0 0 0 0 0 0 0 GPRESSURE: 340600 0 0 0 0 0 0 0 0 0 PRESSAVG: 340600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340600 0 0 0 0 0 0 0 0 0 ENERGY: 340600 1774.2981 3374.6902 3453.5759 737.4091 -38.0603 -1099.2015 0.0000 25211.8598 4840.6288 38255.2000 295.6925 33414.5713 38294.5234 298.7065 PRESSURE: 340700 0 0 0 0 0 0 0 0 0 GPRESSURE: 340700 0 0 0 0 0 0 0 0 0 PRESSAVG: 340700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340700 0 0 0 0 0 0 0 0 0 ENERGY: 340700 1701.4611 3414.9633 3505.9627 672.2493 -37.2043 -1116.7626 0.0000 25192.2693 4935.4223 38268.3610 301.4831 33332.9387 38310.8125 299.0499 PRESSURE: 340800 0 0 0 0 0 0 0 0 0 GPRESSURE: 340800 0 0 0 0 0 0 0 0 0 PRESSAVG: 340800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340800 0 0 0 0 0 0 0 0 0 ENERGY: 340800 1764.2461 3323.1453 3477.1046 731.4914 -38.1709 -1110.6280 0.0000 25194.0420 4912.3866 38253.6170 300.0759 33341.2305 38290.8346 300.0563 PRESSURE: 340900 0 0 0 0 0 0 0 0 0 GPRESSURE: 340900 0 0 0 0 0 0 0 0 0 PRESSAVG: 340900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 340900 0 0 0 0 0 0 0 0 0 ENERGY: 340900 1795.9918 3374.9968 3456.6802 736.6332 -38.0338 -1097.0113 0.0000 25196.8038 4890.2778 38316.3384 298.7254 33426.0606 38356.0940 300.7750 PRESSURE: 341000 0 0 0 0 0 0 0 0 0 GPRESSURE: 341000 0 0 0 0 0 0 0 0 0 PRESSAVG: 341000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341000 0 0 0 0 0 0 0 0 0 TIMING: 341000 CPU: 4395.71, 0.0128984/step Wall: 4427.69, 0.0129787/step, 0.580437 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 341000 1730.2347 3286.0409 3485.1261 724.5280 -37.7319 -1085.8771 0.0000 25191.4374 4945.6335 38239.3916 302.1068 33293.7581 38277.1659 301.0671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 341000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 341000 WRITING COORDINATES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 341100 0 0 0 0 0 0 0 0 0 GPRESSURE: 341100 0 0 0 0 0 0 0 0 0 PRESSAVG: 341100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341100 0 0 0 0 0 0 0 0 0 ENERGY: 341100 1758.5910 3316.6309 3482.3210 683.1878 -37.1160 -1068.4849 0.0000 25202.3665 4874.2048 38211.7011 297.7436 33337.4963 38251.2621 298.9528 PRESSURE: 341200 0 0 0 0 0 0 0 0 0 GPRESSURE: 341200 0 0 0 0 0 0 0 0 0 PRESSAVG: 341200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341200 0 0 0 0 0 0 0 0 0 ENERGY: 341200 1728.3923 3363.2128 3450.7187 691.6306 -36.2357 -1120.2608 0.0000 25208.2952 4897.7289 38183.4819 299.1805 33285.7530 38221.8497 296.6941 PRESSURE: 341300 0 0 0 0 0 0 0 0 0 GPRESSURE: 341300 0 0 0 0 0 0 0 0 0 PRESSAVG: 341300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341300 0 0 0 0 0 0 0 0 0 ENERGY: 341300 1714.1742 3288.6871 3456.1669 738.4889 -35.5120 -1129.9587 0.0000 25213.1240 4932.5496 38177.7198 301.3076 33245.1703 38214.8489 297.0556 PRESSURE: 341400 0 0 0 0 0 0 0 0 0 GPRESSURE: 341400 0 0 0 0 0 0 0 0 0 PRESSAVG: 341400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341400 0 0 0 0 0 0 0 0 0 ENERGY: 341400 1772.7748 3348.3295 3471.1541 710.2240 -36.4999 -1137.2175 0.0000 25198.2685 4846.4565 38173.4900 296.0485 33327.0335 38214.5061 297.8020 PRESSURE: 341500 0 0 0 0 0 0 0 0 0 GPRESSURE: 341500 0 0 0 0 0 0 0 0 0 PRESSAVG: 341500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341500 0 0 0 0 0 0 0 0 0 ENERGY: 341500 1766.3939 3291.2809 3444.1575 719.6776 -36.2921 -1068.1333 0.0000 25207.2987 4866.7819 38191.1652 297.2901 33324.3833 38231.4906 298.4045 PRESSURE: 341600 0 0 0 0 0 0 0 0 0 GPRESSURE: 341600 0 0 0 0 0 0 0 0 0 PRESSAVG: 341600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341600 0 0 0 0 0 0 0 0 0 ENERGY: 341600 1806.8787 3326.5853 3469.1161 723.1728 -36.2982 -1122.8947 0.0000 25202.1416 4807.7910 38176.4927 293.6866 33368.7018 38216.7044 296.9372 PRESSURE: 341700 0 0 0 0 0 0 0 0 0 GPRESSURE: 341700 0 0 0 0 0 0 0 0 0 PRESSAVG: 341700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341700 0 0 0 0 0 0 0 0 0 ENERGY: 341700 1745.9060 3349.1802 3486.9414 732.8716 -35.5982 -1096.5937 0.0000 25202.3244 4802.7132 38187.7448 293.3765 33385.0316 38232.1048 296.5530 PRESSURE: 341800 0 0 0 0 0 0 0 0 0 GPRESSURE: 341800 0 0 0 0 0 0 0 0 0 PRESSAVG: 341800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341800 0 0 0 0 0 0 0 0 0 ENERGY: 341800 1814.2257 3295.7248 3520.0295 732.5935 -35.7988 -1086.9491 0.0000 25200.0844 4840.5206 38280.4307 295.6859 33439.9101 38319.5393 299.7287 PRESSURE: 341900 0 0 0 0 0 0 0 0 0 GPRESSURE: 341900 0 0 0 0 0 0 0 0 0 PRESSAVG: 341900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 341900 0 0 0 0 0 0 0 0 0 ENERGY: 341900 1803.7493 3306.6544 3461.6588 711.3523 -35.4308 -1066.6295 0.0000 25197.7986 4924.1119 38303.2649 300.7922 33379.1531 38346.4493 300.4134 PRESSURE: 342000 0 0 0 0 0 0 0 0 0 GPRESSURE: 342000 0 0 0 0 0 0 0 0 0 PRESSAVG: 342000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342000 0 0 0 0 0 0 0 0 0 TIMING: 342000 CPU: 4408.6, 0.0128871/step Wall: 4440.66, 0.0129702/step, 0.576453 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 342000 1789.2729 3279.2075 3471.4828 727.6359 -36.9656 -1077.0408 0.0000 25195.7524 4944.4872 38293.8322 302.0368 33349.3449 38335.3034 300.7971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 342000 WRITING COORDINATES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 342100 0 0 0 0 0 0 0 0 0 GPRESSURE: 342100 0 0 0 0 0 0 0 0 0 PRESSAVG: 342100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342100 0 0 0 0 0 0 0 0 0 ENERGY: 342100 1762.9854 3291.2049 3495.5289 763.5565 -36.5555 -1102.4604 0.0000 25200.3763 4808.9646 38183.6006 293.7583 33374.6361 38218.9891 299.5643 PRESSURE: 342200 0 0 0 0 0 0 0 0 0 GPRESSURE: 342200 0 0 0 0 0 0 0 0 0 PRESSAVG: 342200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342200 0 0 0 0 0 0 0 0 0 ENERGY: 342200 1755.4030 3266.7121 3483.3048 720.1346 -36.2967 -1042.4945 0.0000 25192.2207 4844.5121 38183.4960 295.9298 33338.9839 38219.7438 297.3062 PRESSURE: 342300 0 0 0 0 0 0 0 0 0 GPRESSURE: 342300 0 0 0 0 0 0 0 0 0 PRESSAVG: 342300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342300 0 0 0 0 0 0 0 0 0 ENERGY: 342300 1772.9286 3313.0642 3499.4310 713.3101 -36.1081 -1047.0713 0.0000 25186.6511 4798.0862 38200.2918 293.0938 33402.2056 38237.4773 296.1648 PRESSURE: 342400 0 0 0 0 0 0 0 0 0 GPRESSURE: 342400 0 0 0 0 0 0 0 0 0 PRESSAVG: 342400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342400 0 0 0 0 0 0 0 0 0 ENERGY: 342400 1780.0492 3289.8793 3498.4737 716.0954 -35.9159 -1116.2016 0.0000 25197.1506 4934.1935 38263.7241 301.4080 33329.5306 38308.4260 297.7412 PRESSURE: 342500 0 0 0 0 0 0 0 0 0 GPRESSURE: 342500 0 0 0 0 0 0 0 0 0 PRESSAVG: 342500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342500 0 0 0 0 0 0 0 0 0 ENERGY: 342500 1751.0767 3380.9691 3483.4067 730.5899 -36.3827 -1129.4248 0.0000 25195.3663 4884.8497 38260.4508 298.3938 33375.6011 38302.3278 299.4795 PRESSURE: 342600 0 0 0 0 0 0 0 0 0 GPRESSURE: 342600 0 0 0 0 0 0 0 0 0 PRESSAVG: 342600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342600 0 0 0 0 0 0 0 0 0 ENERGY: 342600 1713.2724 3267.6195 3499.2468 723.5053 -36.4158 -1082.9972 0.0000 25196.3676 4960.2534 38240.8520 302.9999 33280.5986 38284.0561 298.6538 PRESSURE: 342700 0 0 0 0 0 0 0 0 0 GPRESSURE: 342700 0 0 0 0 0 0 0 0 0 PRESSAVG: 342700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342700 0 0 0 0 0 0 0 0 0 ENERGY: 342700 1709.7733 3283.1461 3501.7173 726.4046 -36.0905 -1124.2437 0.0000 25206.5252 4902.4337 38169.6660 299.4679 33267.2323 38211.8796 298.7569 PRESSURE: 342800 0 0 0 0 0 0 0 0 0 GPRESSURE: 342800 0 0 0 0 0 0 0 0 0 PRESSAVG: 342800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342800 0 0 0 0 0 0 0 0 0 ENERGY: 342800 1747.2474 3341.3541 3496.1387 735.9178 -37.2125 -1122.2631 0.0000 25209.7658 4805.3742 38176.3224 293.5390 33370.9482 38213.3400 297.0405 PRESSURE: 342900 0 0 0 0 0 0 0 0 0 GPRESSURE: 342900 0 0 0 0 0 0 0 0 0 PRESSAVG: 342900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 342900 0 0 0 0 0 0 0 0 0 ENERGY: 342900 1738.8145 3319.3769 3538.6133 731.8763 -37.0723 -1080.3476 0.0000 25223.9959 4782.8786 38218.1356 292.1648 33435.2570 38253.7157 296.1474 PRESSURE: 343000 0 0 0 0 0 0 0 0 0 GPRESSURE: 343000 0 0 0 0 0 0 0 0 0 PRESSAVG: 343000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343000 0 0 0 0 0 0 0 0 0 TIMING: 343000 CPU: 4421.46, 0.01286/step Wall: 4453.63, 0.0129606/step, 0.572426 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 343000 1749.2167 3320.4370 3464.1910 695.9007 -36.4463 -1095.2483 0.0000 25216.8905 4946.1880 38261.1294 302.1407 33314.9414 38297.4865 298.6370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 343000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 343000 WRITING COORDINATES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 343100 0 0 0 0 0 0 0 0 0 GPRESSURE: 343100 0 0 0 0 0 0 0 0 0 PRESSAVG: 343100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343100 0 0 0 0 0 0 0 0 0 ENERGY: 343100 1745.9362 3332.4703 3456.6032 719.1825 -36.3121 -1065.4100 0.0000 25214.2563 4870.1005 38236.8270 297.4928 33366.7265 38274.1428 300.3051 PRESSURE: 343200 0 0 0 0 0 0 0 0 0 GPRESSURE: 343200 0 0 0 0 0 0 0 0 0 PRESSAVG: 343200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343200 0 0 0 0 0 0 0 0 0 ENERGY: 343200 1719.6981 3324.7023 3471.7723 703.0146 -37.1672 -1090.7880 0.0000 25197.4548 4934.0109 38222.6979 301.3968 33288.6870 38263.8905 298.0803 PRESSURE: 343300 0 0 0 0 0 0 0 0 0 GPRESSURE: 343300 0 0 0 0 0 0 0 0 0 PRESSAVG: 343300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343300 0 0 0 0 0 0 0 0 0 ENERGY: 343300 1790.1763 3316.8912 3497.8437 710.8974 -36.8111 -1061.4536 0.0000 25193.1643 4846.9552 38257.6634 296.0790 33410.7082 38294.5019 297.7903 PRESSURE: 343400 0 0 0 0 0 0 0 0 0 GPRESSURE: 343400 0 0 0 0 0 0 0 0 0 PRESSAVG: 343400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343400 0 0 0 0 0 0 0 0 0 ENERGY: 343400 1762.8293 3298.8754 3481.6833 733.8989 -35.6980 -1060.3260 0.0000 25194.5125 4849.3145 38225.0900 296.2231 33375.7755 38268.7976 298.8590 PRESSURE: 343500 0 0 0 0 0 0 0 0 0 GPRESSURE: 343500 0 0 0 0 0 0 0 0 0 PRESSAVG: 343500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343500 0 0 0 0 0 0 0 0 0 ENERGY: 343500 1749.9758 3315.6979 3461.1854 708.2585 -35.3771 -1065.3309 0.0000 25207.9426 4898.3667 38240.7189 299.2195 33342.3522 38281.2664 298.2751 PRESSURE: 343600 0 0 0 0 0 0 0 0 0 GPRESSURE: 343600 0 0 0 0 0 0 0 0 0 PRESSAVG: 343600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343600 0 0 0 0 0 0 0 0 0 ENERGY: 343600 1778.3891 3308.2342 3503.2370 744.6120 -36.0304 -1092.1572 0.0000 25228.4615 4839.6321 38274.3783 295.6317 33434.7461 38313.9430 298.8150 PRESSURE: 343700 0 0 0 0 0 0 0 0 0 GPRESSURE: 343700 0 0 0 0 0 0 0 0 0 PRESSAVG: 343700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343700 0 0 0 0 0 0 0 0 0 ENERGY: 343700 1705.6133 3318.6817 3479.2494 748.7219 -36.2713 -1090.4914 0.0000 25215.2289 4910.4761 38251.2087 299.9592 33340.7326 38292.7174 300.4086 PRESSURE: 343800 0 0 0 0 0 0 0 0 0 GPRESSURE: 343800 0 0 0 0 0 0 0 0 0 PRESSAVG: 343800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343800 0 0 0 0 0 0 0 0 0 ENERGY: 343800 1782.9838 3310.5164 3488.0252 716.4345 -36.2109 -1112.9513 0.0000 25205.6833 4843.8380 38198.3190 295.8886 33354.4810 38237.5988 299.1456 PRESSURE: 343900 0 0 0 0 0 0 0 0 0 GPRESSURE: 343900 0 0 0 0 0 0 0 0 0 PRESSAVG: 343900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 343900 0 0 0 0 0 0 0 0 0 ENERGY: 343900 1725.7128 3406.5998 3489.3420 696.2286 -35.9624 -1104.9868 0.0000 25219.5901 4852.7787 38249.3029 296.4347 33396.5241 38285.2491 299.3427 PRESSURE: 344000 0 0 0 0 0 0 0 0 0 GPRESSURE: 344000 0 0 0 0 0 0 0 0 0 PRESSAVG: 344000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344000 0 0 0 0 0 0 0 0 0 TIMING: 344000 CPU: 4434.32, 0.0128568/step Wall: 4466.58, 0.0129547/step, 0.568569 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 344000 1776.2243 3313.1772 3507.1698 741.9850 -36.4041 -1115.2611 0.0000 25220.8839 4866.6414 38274.4165 297.2815 33407.7751 38319.8163 297.9650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 344000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 344000 WRITING COORDINATES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 344100 0 0 0 0 0 0 0 0 0 GPRESSURE: 344100 0 0 0 0 0 0 0 0 0 PRESSAVG: 344100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344100 0 0 0 0 0 0 0 0 0 ENERGY: 344100 1791.0503 3331.1686 3496.3667 723.3014 -36.3888 -1070.2098 0.0000 25185.5801 4911.2018 38332.0704 300.0035 33420.8686 38372.9784 300.7852 PRESSURE: 344200 0 0 0 0 0 0 0 0 0 GPRESSURE: 344200 0 0 0 0 0 0 0 0 0 PRESSAVG: 344200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344200 0 0 0 0 0 0 0 0 0 ENERGY: 344200 1742.9793 3277.2037 3474.0457 732.3127 -36.2208 -1039.7388 0.0000 25174.4699 4896.2614 38221.3130 299.0909 33325.0516 38261.8151 299.2462 LDB: ============= START OF LOAD BALANCING ============== 4470.55 LDB: ============== END OF LOAD BALANCING =============== 4470.55 LDB: =============== DONE WITH MIGRATION ================ 4470.55 PRESSURE: 344300 0 0 0 0 0 0 0 0 0 GPRESSURE: 344300 0 0 0 0 0 0 0 0 0 PRESSAVG: 344300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344300 0 0 0 0 0 0 0 0 0 ENERGY: 344300 1796.6545 3269.2059 3490.5201 713.5494 -36.4742 -1067.2042 0.0000 25175.9290 4895.3632 38237.5435 299.0360 33342.1804 38281.3954 299.4996 LDB: ============= START OF LOAD BALANCING ============== 4471.87 LDB: ============== END OF LOAD BALANCING =============== 4471.87 LDB: =============== DONE WITH MIGRATION ================ 4471.87 PRESSURE: 344400 0 0 0 0 0 0 0 0 0 GPRESSURE: 344400 0 0 0 0 0 0 0 0 0 PRESSAVG: 344400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344400 0 0 0 0 0 0 0 0 0 ENERGY: 344400 1767.2456 3348.0033 3505.9555 732.2587 -36.1987 -1051.2436 0.0000 25154.2725 4792.3443 38212.6376 292.7431 33420.2933 38255.1160 298.5773 PRESSURE: 344500 0 0 0 0 0 0 0 0 0 GPRESSURE: 344500 0 0 0 0 0 0 0 0 0 PRESSAVG: 344500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344500 0 0 0 0 0 0 0 0 0 ENERGY: 344500 1788.7009 3325.5688 3451.8459 741.0940 -37.6940 -1138.1491 0.0000 25182.4985 4858.4212 38172.2863 296.7794 33313.8651 38212.8101 297.4934 PRESSURE: 344600 0 0 0 0 0 0 0 0 0 GPRESSURE: 344600 0 0 0 0 0 0 0 0 0 PRESSAVG: 344600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344600 0 0 0 0 0 0 0 0 0 ENERGY: 344600 1735.5771 3347.8701 3501.2331 731.5815 -36.3841 -1105.4293 0.0000 25164.5231 4911.9829 38250.9544 300.0513 33338.9714 38295.4017 297.4554 PRESSURE: 344700 0 0 0 0 0 0 0 0 0 GPRESSURE: 344700 0 0 0 0 0 0 0 0 0 PRESSAVG: 344700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344700 0 0 0 0 0 0 0 0 0 ENERGY: 344700 1791.3932 3316.5687 3500.0046 732.4968 -37.0246 -1107.5050 0.0000 25187.8172 4857.0625 38240.8133 296.6964 33383.7508 38278.1620 299.9123 PRESSURE: 344800 0 0 0 0 0 0 0 0 0 GPRESSURE: 344800 0 0 0 0 0 0 0 0 0 PRESSAVG: 344800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344800 0 0 0 0 0 0 0 0 0 ENERGY: 344800 1789.6413 3292.7965 3534.9703 703.5459 -37.5039 -1088.8618 0.0000 25161.5531 4851.3997 38207.5411 296.3505 33356.1414 38245.7907 296.7866 PRESSURE: 344900 0 0 0 0 0 0 0 0 0 GPRESSURE: 344900 0 0 0 0 0 0 0 0 0 PRESSAVG: 344900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 344900 0 0 0 0 0 0 0 0 0 ENERGY: 344900 1720.4760 3360.0264 3499.2818 705.1871 -36.3882 -1110.9160 0.0000 25157.0735 4925.3346 38220.0753 300.8668 33294.7407 38263.5750 298.7387 PRESSURE: 345000 0 0 0 0 0 0 0 0 0 GPRESSURE: 345000 0 0 0 0 0 0 0 0 0 PRESSAVG: 345000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345000 0 0 0 0 0 0 0 0 0 TIMING: 345000 CPU: 4447.22, 0.0129068/step Wall: 4479.58, 0.013005/step, 0.567161 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 345000 1747.5212 3367.1396 3517.3730 695.5859 -36.3271 -1087.9102 0.0000 25164.6795 4866.3984 38234.4603 297.2667 33368.0619 38274.2444 298.0260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 345100 0 0 0 0 0 0 0 0 0 GPRESSURE: 345100 0 0 0 0 0 0 0 0 0 PRESSAVG: 345100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345100 0 0 0 0 0 0 0 0 0 ENERGY: 345100 1750.4150 3316.5135 3513.8486 743.0158 -36.9685 -1132.8406 0.0000 25212.7671 4882.1582 38248.9091 298.2294 33366.7509 38289.5449 299.3269 PRESSURE: 345200 0 0 0 0 0 0 0 0 0 GPRESSURE: 345200 0 0 0 0 0 0 0 0 0 PRESSAVG: 345200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345200 0 0 0 0 0 0 0 0 0 ENERGY: 345200 1765.8801 3315.7180 3535.3624 700.4511 -36.3832 -1114.0584 0.0000 25210.3337 4911.9738 38289.2775 300.0507 33377.3037 38333.0899 299.9383 PRESSURE: 345300 0 0 0 0 0 0 0 0 0 GPRESSURE: 345300 0 0 0 0 0 0 0 0 0 PRESSAVG: 345300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345300 0 0 0 0 0 0 0 0 0 ENERGY: 345300 1759.3844 3328.2099 3536.0509 727.9487 -36.0949 -1083.5578 0.0000 25190.1537 4875.5442 38297.6390 297.8254 33422.0948 38337.8939 298.9936 PRESSURE: 345400 0 0 0 0 0 0 0 0 0 GPRESSURE: 345400 0 0 0 0 0 0 0 0 0 PRESSAVG: 345400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345400 0 0 0 0 0 0 0 0 0 ENERGY: 345400 1745.1419 3302.2183 3449.9978 718.0604 -35.3207 -1071.1512 0.0000 25187.1266 4906.5424 38202.6154 299.7189 33296.0730 38240.3230 299.6668 PRESSURE: 345500 0 0 0 0 0 0 0 0 0 GPRESSURE: 345500 0 0 0 0 0 0 0 0 0 PRESSAVG: 345500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345500 0 0 0 0 0 0 0 0 0 ENERGY: 345500 1743.3106 3296.1363 3510.1727 700.5879 -35.1798 -1048.1100 0.0000 25191.7438 4871.7355 38230.3970 297.5927 33358.6615 38270.9860 297.8621 PRESSURE: 345600 0 0 0 0 0 0 0 0 0 GPRESSURE: 345600 0 0 0 0 0 0 0 0 0 PRESSAVG: 345600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345600 0 0 0 0 0 0 0 0 0 ENERGY: 345600 1716.8433 3376.1841 3480.9829 719.0014 -35.6185 -1067.1044 0.0000 25174.2180 4897.1947 38261.7015 299.1479 33364.5067 38300.4747 300.4784 PRESSURE: 345700 0 0 0 0 0 0 0 0 0 GPRESSURE: 345700 0 0 0 0 0 0 0 0 0 PRESSAVG: 345700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345700 0 0 0 0 0 0 0 0 0 ENERGY: 345700 1788.2182 3380.7958 3533.9356 702.4522 -35.6193 -1120.7799 0.0000 25200.4620 4804.3463 38253.8110 293.4762 33449.4647 38288.6640 299.5039 PRESSURE: 345800 0 0 0 0 0 0 0 0 0 GPRESSURE: 345800 0 0 0 0 0 0 0 0 0 PRESSAVG: 345800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345800 0 0 0 0 0 0 0 0 0 ENERGY: 345800 1742.7315 3343.4082 3527.9059 708.4679 -37.1864 -1101.7883 0.0000 25212.6391 4913.3847 38309.5624 300.1369 33396.1777 38348.0192 300.7106 PRESSURE: 345900 0 0 0 0 0 0 0 0 0 GPRESSURE: 345900 0 0 0 0 0 0 0 0 0 PRESSAVG: 345900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 345900 0 0 0 0 0 0 0 0 0 ENERGY: 345900 1764.7288 3355.5430 3473.3464 724.7517 -38.0665 -1076.2729 0.0000 25171.1672 4875.7098 38250.9076 297.8355 33375.1977 38291.5329 300.8903 PRESSURE: 346000 0 0 0 0 0 0 0 0 0 GPRESSURE: 346000 0 0 0 0 0 0 0 0 0 PRESSAVG: 346000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346000 0 0 0 0 0 0 0 0 0 TIMING: 346000 CPU: 4460.1, 0.0128767/step Wall: 4492.56, 0.0129715/step, 0.562099 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 346000 1799.5982 3326.5168 3467.9936 686.8821 -38.0926 -1092.1951 0.0000 25181.3439 4883.2517 38215.2984 298.2962 33332.0468 38255.7562 298.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 346000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 346000 WRITING COORDINATES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346100 0 0 0 0 0 0 0 0 0 GPRESSURE: 346100 0 0 0 0 0 0 0 0 0 PRESSAVG: 346100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346100 0 0 0 0 0 0 0 0 0 ENERGY: 346100 1693.2827 3323.3617 3517.3231 732.5978 -36.8596 -1092.9239 0.0000 25188.3976 4913.4288 38238.6083 300.1396 33325.1794 38278.6801 297.8180 PRESSURE: 346200 0 0 0 0 0 0 0 0 0 GPRESSURE: 346200 0 0 0 0 0 0 0 0 0 PRESSAVG: 346200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346200 0 0 0 0 0 0 0 0 0 ENERGY: 346200 1746.6700 3290.5042 3485.0735 721.9512 -37.4019 -1124.7386 0.0000 25197.5804 4898.9134 38178.5522 299.2529 33279.6388 38225.3860 298.9422 PRESSURE: 346300 0 0 0 0 0 0 0 0 0 GPRESSURE: 346300 0 0 0 0 0 0 0 0 0 PRESSAVG: 346300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346300 0 0 0 0 0 0 0 0 0 ENERGY: 346300 1765.9027 3229.8699 3490.9672 698.5497 -37.8908 -1122.0925 0.0000 25210.4768 4912.2854 38148.0682 300.0697 33235.7828 38186.2146 297.4157 PRESSURE: 346400 0 0 0 0 0 0 0 0 0 GPRESSURE: 346400 0 0 0 0 0 0 0 0 0 PRESSAVG: 346400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346400 0 0 0 0 0 0 0 0 0 ENERGY: 346400 1804.2672 3257.8182 3505.1562 734.9482 -37.2768 -1066.6755 0.0000 25187.0721 4904.8705 38290.1800 299.6168 33385.3095 38332.7941 297.8271 PRESSURE: 346500 0 0 0 0 0 0 0 0 0 GPRESSURE: 346500 0 0 0 0 0 0 0 0 0 PRESSAVG: 346500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346500 0 0 0 0 0 0 0 0 0 ENERGY: 346500 1749.1204 3400.3838 3528.8652 741.4224 -36.6615 -1124.4257 0.0000 25190.8212 4891.8722 38341.3981 298.8228 33449.5259 38379.9044 301.4288 PRESSURE: 346600 0 0 0 0 0 0 0 0 0 GPRESSURE: 346600 0 0 0 0 0 0 0 0 0 PRESSAVG: 346600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346600 0 0 0 0 0 0 0 0 0 ENERGY: 346600 1727.3185 3349.4657 3467.0438 707.9473 -36.9256 -1063.0886 0.0000 25168.9361 4999.5645 38320.2616 305.4012 33320.6971 38359.3841 302.9873 PRESSURE: 346700 0 0 0 0 0 0 0 0 0 GPRESSURE: 346700 0 0 0 0 0 0 0 0 0 PRESSAVG: 346700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346700 0 0 0 0 0 0 0 0 0 ENERGY: 346700 1780.9212 3343.5475 3499.0540 749.5112 -36.6770 -1100.3761 0.0000 25195.0442 4945.1536 38376.1787 302.0775 33431.0250 38419.0791 301.3903 PRESSURE: 346800 0 0 0 0 0 0 0 0 0 GPRESSURE: 346800 0 0 0 0 0 0 0 0 0 PRESSAVG: 346800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346800 0 0 0 0 0 0 0 0 0 ENERGY: 346800 1723.5571 3335.8583 3481.1784 717.3568 -36.8052 -1106.9976 0.0000 25186.9526 5008.4280 38309.5284 305.9427 33301.1005 38355.4632 301.5565 PRESSURE: 346900 0 0 0 0 0 0 0 0 0 GPRESSURE: 346900 0 0 0 0 0 0 0 0 0 PRESSAVG: 346900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 346900 0 0 0 0 0 0 0 0 0 ENERGY: 346900 1799.4396 3307.1639 3497.7341 709.3410 -37.0115 -1086.7941 0.0000 25200.5023 4930.7531 38321.1284 301.1978 33390.3753 38363.2622 302.2699 PRESSURE: 347000 0 0 0 0 0 0 0 0 0 GPRESSURE: 347000 0 0 0 0 0 0 0 0 0 PRESSAVG: 347000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347000 0 0 0 0 0 0 0 0 0 TIMING: 347000 CPU: 4472.96, 0.0128604/step Wall: 4505.51, 0.0129586/step, 0.55794 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 347000 1723.1944 3341.1164 3500.8948 752.2933 -36.5238 -1087.7614 0.0000 25172.1689 4954.2809 38319.6635 302.6350 33365.3826 38357.6580 300.5697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 347000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 347000 WRITING COORDINATES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 347100 0 0 0 0 0 0 0 0 0 GPRESSURE: 347100 0 0 0 0 0 0 0 0 0 PRESSAVG: 347100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347100 0 0 0 0 0 0 0 0 0 ENERGY: 347100 1751.2010 3355.2681 3487.7910 744.9481 -36.5823 -1104.4470 0.0000 25179.3002 4990.0900 38367.5691 304.8225 33377.4791 38413.0726 301.8007 PRESSURE: 347200 0 0 0 0 0 0 0 0 0 GPRESSURE: 347200 0 0 0 0 0 0 0 0 0 PRESSAVG: 347200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347200 0 0 0 0 0 0 0 0 0 ENERGY: 347200 1824.9225 3347.4912 3469.3873 729.9810 -36.4715 -1064.2664 0.0000 25189.0014 4949.9378 38409.9833 302.3698 33460.0455 38444.8102 304.3421 PRESSURE: 347300 0 0 0 0 0 0 0 0 0 GPRESSURE: 347300 0 0 0 0 0 0 0 0 0 PRESSAVG: 347300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347300 0 0 0 0 0 0 0 0 0 ENERGY: 347300 1743.1548 3399.9074 3483.0129 699.0649 -34.6635 -1052.3006 0.0000 25181.9186 4951.0840 38371.1785 302.4398 33420.0945 38413.1351 302.7378 PRESSURE: 347400 0 0 0 0 0 0 0 0 0 GPRESSURE: 347400 0 0 0 0 0 0 0 0 0 PRESSAVG: 347400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347400 0 0 0 0 0 0 0 0 0 ENERGY: 347400 1796.2925 3309.3913 3469.1568 715.3597 -35.1842 -1120.6534 0.0000 25229.1320 4948.0624 38311.5571 302.2552 33363.4947 38350.2912 299.8036 PRESSURE: 347500 0 0 0 0 0 0 0 0 0 GPRESSURE: 347500 0 0 0 0 0 0 0 0 0 PRESSAVG: 347500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347500 0 0 0 0 0 0 0 0 0 ENERGY: 347500 1768.6632 3320.0057 3474.5004 728.1222 -37.4921 -1061.5848 0.0000 25203.8321 4913.8041 38309.8507 300.1625 33396.0466 38346.0635 301.9064 PRESSURE: 347600 0 0 0 0 0 0 0 0 0 GPRESSURE: 347600 0 0 0 0 0 0 0 0 0 PRESSAVG: 347600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347600 0 0 0 0 0 0 0 0 0 ENERGY: 347600 1759.2757 3344.0018 3495.3142 710.9413 -37.1024 -1126.3444 0.0000 25204.3924 4926.0243 38276.5030 300.9090 33350.4787 38317.4698 300.1071 PRESSURE: 347700 0 0 0 0 0 0 0 0 0 GPRESSURE: 347700 0 0 0 0 0 0 0 0 0 PRESSAVG: 347700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347700 0 0 0 0 0 0 0 0 0 ENERGY: 347700 1740.8070 3387.7112 3520.3833 669.3085 -38.2242 -1108.1978 0.0000 25231.5635 4916.2802 38319.6317 300.3138 33403.3514 38365.4854 301.3511 PRESSURE: 347800 0 0 0 0 0 0 0 0 0 GPRESSURE: 347800 0 0 0 0 0 0 0 0 0 PRESSAVG: 347800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347800 0 0 0 0 0 0 0 0 0 ENERGY: 347800 1707.0539 3344.2441 3512.9483 721.4793 -37.1768 -1073.4050 0.0000 25214.7319 4970.7251 38360.6008 303.6396 33389.8757 38400.9456 301.3628 PRESSURE: 347900 0 0 0 0 0 0 0 0 0 GPRESSURE: 347900 0 0 0 0 0 0 0 0 0 PRESSAVG: 347900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 347900 0 0 0 0 0 0 0 0 0 ENERGY: 347900 1764.2456 3337.0138 3549.0734 698.1613 -37.4073 -1090.8137 0.0000 25222.4137 4851.1502 38293.8371 296.3353 33442.6869 38331.4098 301.8776 PRESSURE: 348000 0 0 0 0 0 0 0 0 0 GPRESSURE: 348000 0 0 0 0 0 0 0 0 0 PRESSAVG: 348000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348000 0 0 0 0 0 0 0 0 0 TIMING: 348000 CPU: 4485.83, 0.0128655/step Wall: 4518.48, 0.0129635/step, 0.55455 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 348000 1799.5301 3308.1324 3493.1276 716.3131 -37.2732 -1091.6229 0.0000 25208.6181 4975.4476 38372.2726 303.9280 33396.8251 38410.5130 301.8395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 348000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 348000 WRITING COORDINATES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 348100 0 0 0 0 0 0 0 0 0 GPRESSURE: 348100 0 0 0 0 0 0 0 0 0 PRESSAVG: 348100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348100 0 0 0 0 0 0 0 0 0 ENERGY: 348100 1724.0933 3355.0222 3538.6805 694.3256 -36.8377 -1089.5880 0.0000 25190.8567 5000.6502 38377.2028 305.4675 33376.5527 38421.8053 301.7977 PRESSURE: 348200 0 0 0 0 0 0 0 0 0 GPRESSURE: 348200 0 0 0 0 0 0 0 0 0 PRESSAVG: 348200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348200 0 0 0 0 0 0 0 0 0 ENERGY: 348200 1766.9424 3306.5335 3550.4057 739.3283 -37.5459 -1102.3246 0.0000 25188.8967 4947.7298 38359.9660 302.2349 33412.2362 38398.5184 303.3863 LDB: ============= START OF LOAD BALANCING ============== 4522.44 LDB: ============== END OF LOAD BALANCING =============== 4522.44 LDB: =============== DONE WITH MIGRATION ================ 4522.44 PRESSURE: 348300 0 0 0 0 0 0 0 0 0 GPRESSURE: 348300 0 0 0 0 0 0 0 0 0 PRESSAVG: 348300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348300 0 0 0 0 0 0 0 0 0 ENERGY: 348300 1734.2216 3293.7163 3514.7312 730.6620 -37.9058 -1016.6828 0.0000 25171.5751 5004.0767 38394.3943 305.6769 33390.3176 38436.7940 303.7894 LDB: ============= START OF LOAD BALANCING ============== 4523.76 LDB: ============== END OF LOAD BALANCING =============== 4523.76 LDB: =============== DONE WITH MIGRATION ================ 4523.76 PRESSURE: 348400 0 0 0 0 0 0 0 0 0 GPRESSURE: 348400 0 0 0 0 0 0 0 0 0 PRESSAVG: 348400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348400 0 0 0 0 0 0 0 0 0 ENERGY: 348400 1766.5404 3371.7055 3508.7539 728.6804 -37.0971 -1159.8205 0.0000 25215.7464 4960.5699 38355.0789 303.0192 33394.5090 38393.1966 302.5828 PRESSURE: 348500 0 0 0 0 0 0 0 0 0 GPRESSURE: 348500 0 0 0 0 0 0 0 0 0 PRESSAVG: 348500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348500 0 0 0 0 0 0 0 0 0 ENERGY: 348500 1788.2540 3304.9521 3523.3293 731.9100 -37.3811 -1071.1305 0.0000 25208.2554 4899.0535 38347.2428 299.2615 33448.1893 38386.5382 302.6962 PRESSURE: 348600 0 0 0 0 0 0 0 0 0 GPRESSURE: 348600 0 0 0 0 0 0 0 0 0 PRESSAVG: 348600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348600 0 0 0 0 0 0 0 0 0 ENERGY: 348600 1742.8274 3325.8207 3484.5399 709.5970 -37.9778 -1072.6390 0.0000 25209.0871 5018.6693 38379.9247 306.5683 33361.2554 38423.8545 302.3967 PRESSURE: 348700 0 0 0 0 0 0 0 0 0 GPRESSURE: 348700 0 0 0 0 0 0 0 0 0 PRESSAVG: 348700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348700 0 0 0 0 0 0 0 0 0 ENERGY: 348700 1773.6736 3335.6115 3481.6633 706.0462 -36.7016 -1087.9765 0.0000 25220.7008 4995.8460 38388.8634 305.1741 33393.0173 38426.1736 303.6015 PRESSURE: 348800 0 0 0 0 0 0 0 0 0 GPRESSURE: 348800 0 0 0 0 0 0 0 0 0 PRESSAVG: 348800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348800 0 0 0 0 0 0 0 0 0 ENERGY: 348800 1816.5292 3314.9308 3479.7082 720.6642 -37.2715 -1147.7084 0.0000 25238.1542 4935.5464 38320.5532 301.4906 33385.0068 38357.1381 301.7534 PRESSURE: 348900 0 0 0 0 0 0 0 0 0 GPRESSURE: 348900 0 0 0 0 0 0 0 0 0 PRESSAVG: 348900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 348900 0 0 0 0 0 0 0 0 0 ENERGY: 348900 1749.1484 3362.9422 3479.1711 690.2917 -37.0915 -1061.4874 0.0000 25185.9997 4880.7974 38249.7717 298.1463 33368.9743 38290.1102 301.3797 PRESSURE: 349000 0 0 0 0 0 0 0 0 0 GPRESSURE: 349000 0 0 0 0 0 0 0 0 0 PRESSAVG: 349000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349000 0 0 0 0 0 0 0 0 0 TIMING: 349000 CPU: 4498.7, 0.0128757/step Wall: 4531.45, 0.0129709/step, 0.551265 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 349000 1679.0726 3400.4088 3464.5941 719.2467 -36.8257 -1094.4774 0.0000 25181.0063 4969.1492 38282.1747 303.5433 33313.0255 38322.2428 300.5141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 349000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 349000 WRITING COORDINATES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 349100 0 0 0 0 0 0 0 0 0 GPRESSURE: 349100 0 0 0 0 0 0 0 0 0 PRESSAVG: 349100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349100 0 0 0 0 0 0 0 0 0 ENERGY: 349100 1719.0897 3363.8034 3474.3860 693.8856 -35.9332 -1110.2348 0.0000 25188.7617 4937.7050 38231.4635 301.6225 33293.7585 38277.2898 300.0191 PRESSURE: 349200 0 0 0 0 0 0 0 0 0 GPRESSURE: 349200 0 0 0 0 0 0 0 0 0 PRESSAVG: 349200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349200 0 0 0 0 0 0 0 0 0 ENERGY: 349200 1715.3243 3284.8792 3501.8950 707.2606 -36.9294 -1071.6376 0.0000 25180.9874 4902.7127 38184.4922 299.4850 33281.7795 38224.7803 298.1441 PRESSURE: 349300 0 0 0 0 0 0 0 0 0 GPRESSURE: 349300 0 0 0 0 0 0 0 0 0 PRESSAVG: 349300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349300 0 0 0 0 0 0 0 0 0 ENERGY: 349300 1735.0969 3359.1383 3485.6779 722.9505 -36.5472 -1088.8160 0.0000 25187.3561 4899.8329 38264.6893 299.3091 33364.8564 38305.3463 298.8928 PRESSURE: 349400 0 0 0 0 0 0 0 0 0 GPRESSURE: 349400 0 0 0 0 0 0 0 0 0 PRESSAVG: 349400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349400 0 0 0 0 0 0 0 0 0 ENERGY: 349400 1758.5177 3316.2576 3462.3452 694.7906 -35.8072 -1075.8976 0.0000 25179.6869 4933.4360 38233.3292 301.3617 33299.8932 38277.7525 299.7867 PRESSURE: 349500 0 0 0 0 0 0 0 0 0 GPRESSURE: 349500 0 0 0 0 0 0 0 0 0 PRESSAVG: 349500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349500 0 0 0 0 0 0 0 0 0 ENERGY: 349500 1788.0623 3381.4778 3479.5605 715.5875 -36.6543 -1102.9378 0.0000 25196.9741 4801.2188 38223.2889 293.2852 33422.0701 38260.1713 298.2628 PRESSURE: 349600 0 0 0 0 0 0 0 0 0 GPRESSURE: 349600 0 0 0 0 0 0 0 0 0 PRESSAVG: 349600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349600 0 0 0 0 0 0 0 0 0 ENERGY: 349600 1740.0632 3326.2559 3490.0717 741.2114 -37.8689 -1147.8637 0.0000 25215.2539 4834.2784 38161.4018 295.3046 33327.1235 38201.3555 297.1777 PRESSURE: 349700 0 0 0 0 0 0 0 0 0 GPRESSURE: 349700 0 0 0 0 0 0 0 0 0 PRESSAVG: 349700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349700 0 0 0 0 0 0 0 0 0 ENERGY: 349700 1721.2283 3293.7885 3505.8051 730.3534 -36.9104 -1099.4170 0.0000 25206.1221 4767.8327 38088.8027 291.2458 33320.9700 38126.8239 295.8846 PRESSURE: 349800 0 0 0 0 0 0 0 0 0 GPRESSURE: 349800 0 0 0 0 0 0 0 0 0 PRESSAVG: 349800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349800 0 0 0 0 0 0 0 0 0 ENERGY: 349800 1806.3117 3326.9893 3439.9299 716.4201 -37.0394 -1136.0796 0.0000 25206.1805 4866.8777 38189.5903 297.2960 33322.7125 38228.5121 297.6589 PRESSURE: 349900 0 0 0 0 0 0 0 0 0 GPRESSURE: 349900 0 0 0 0 0 0 0 0 0 PRESSAVG: 349900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 349900 0 0 0 0 0 0 0 0 0 ENERGY: 349900 1744.2124 3333.5688 3525.0386 700.7323 -37.0413 -1099.8210 0.0000 25189.3382 4801.8417 38157.8697 293.3232 33356.0280 38197.9865 297.1297 PRESSURE: 350000 0 0 0 0 0 0 0 0 0 GPRESSURE: 350000 0 0 0 0 0 0 0 0 0 PRESSAVG: 350000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350000 0 0 0 0 0 0 0 0 0 TIMING: 350000 CPU: 4511.59, 0.0128867/step Wall: 4544.43, 0.0129832/step, 0.548181 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350000 1745.3099 3285.1516 3467.7577 697.1889 -37.7959 -1089.3094 0.0000 25170.2173 4882.0400 38120.5602 298.2222 33238.5202 38161.6186 296.1797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350100 0 0 0 0 0 0 0 0 0 GPRESSURE: 350100 0 0 0 0 0 0 0 0 0 PRESSAVG: 350100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350100 0 0 0 0 0 0 0 0 0 ENERGY: 350100 1774.3458 3260.6865 3437.2256 737.8839 -38.0250 -1133.8329 0.0000 25176.9220 4795.8255 38011.0314 292.9557 33215.2059 38052.6208 293.7238 PRESSURE: 350200 0 0 0 0 0 0 0 0 0 GPRESSURE: 350200 0 0 0 0 0 0 0 0 0 PRESSAVG: 350200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350200 0 0 0 0 0 0 0 0 0 ENERGY: 350200 1743.6721 3279.9925 3485.6366 698.9375 -37.1288 -1089.3610 0.0000 25172.7612 4775.1521 38029.6621 291.6929 33254.5100 38070.6353 293.7794 PRESSURE: 350300 0 0 0 0 0 0 0 0 0 GPRESSURE: 350300 0 0 0 0 0 0 0 0 0 PRESSAVG: 350300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350300 0 0 0 0 0 0 0 0 0 ENERGY: 350300 1793.4223 3231.5393 3443.4608 720.9084 -37.3982 -1095.3875 0.0000 25177.7724 4818.0101 38052.3276 294.3109 33234.3175 38094.7461 294.6558 PRESSURE: 350400 0 0 0 0 0 0 0 0 0 GPRESSURE: 350400 0 0 0 0 0 0 0 0 0 PRESSAVG: 350400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350400 0 0 0 0 0 0 0 0 0 ENERGY: 350400 1722.5519 3264.5348 3471.7117 731.2284 -37.3234 -1156.3843 0.0000 25189.4554 4880.0221 38065.7967 298.0989 33185.7746 38107.4477 295.3180 PRESSURE: 350500 0 0 0 0 0 0 0 0 0 GPRESSURE: 350500 0 0 0 0 0 0 0 0 0 PRESSAVG: 350500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350500 0 0 0 0 0 0 0 0 0 ENERGY: 350500 1711.1516 3259.7113 3506.8691 696.6452 -38.1047 -1104.9577 0.0000 25186.3833 4813.9664 38031.6645 294.0639 33217.6981 38070.5980 294.0968 PRESSURE: 350600 0 0 0 0 0 0 0 0 0 GPRESSURE: 350600 0 0 0 0 0 0 0 0 0 PRESSAVG: 350600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350600 0 0 0 0 0 0 0 0 0 ENERGY: 350600 1736.6279 3222.7767 3514.8855 739.6629 -37.4130 -1050.9914 0.0000 25179.5143 4824.6946 38129.7575 294.7192 33305.0629 38169.1939 294.2575 PRESSURE: 350700 0 0 0 0 0 0 0 0 0 GPRESSURE: 350700 0 0 0 0 0 0 0 0 0 PRESSAVG: 350700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350700 0 0 0 0 0 0 0 0 0 ENERGY: 350700 1770.3313 3324.2377 3487.4886 737.7929 -37.3507 -1128.1611 0.0000 25190.1981 4815.5078 38160.0447 294.1580 33344.5368 38197.8309 296.3613 PRESSURE: 350800 0 0 0 0 0 0 0 0 0 GPRESSURE: 350800 0 0 0 0 0 0 0 0 0 PRESSAVG: 350800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350800 0 0 0 0 0 0 0 0 0 ENERGY: 350800 1730.7929 3302.7784 3498.1545 710.1961 -37.3048 -1084.8447 0.0000 25176.3042 4926.3282 38222.4047 300.9275 33296.0765 38263.6721 298.1837 PRESSURE: 350900 0 0 0 0 0 0 0 0 0 GPRESSURE: 350900 0 0 0 0 0 0 0 0 0 PRESSAVG: 350900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 350900 0 0 0 0 0 0 0 0 0 ENERGY: 350900 1750.2474 3319.1935 3478.3782 738.7101 -35.9547 -1109.9743 0.0000 25196.4945 4914.9687 38252.0634 300.2336 33337.0947 38292.9261 299.5975 PRESSURE: 351000 0 0 0 0 0 0 0 0 0 GPRESSURE: 351000 0 0 0 0 0 0 0 0 0 PRESSAVG: 351000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351000 0 0 0 0 0 0 0 0 0 TIMING: 351000 CPU: 4524.47, 0.0128858/step Wall: 4557.42, 0.0129839/step, 0.544601 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 351000 1767.0560 3251.3701 3510.4715 739.9141 -37.6040 -1115.8629 0.0000 25214.3833 4842.2580 38171.9860 295.7921 33329.7281 38210.6922 296.7162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 351000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 351000 WRITING COORDINATES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351100 0 0 0 0 0 0 0 0 0 GPRESSURE: 351100 0 0 0 0 0 0 0 0 0 PRESSAVG: 351100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351100 0 0 0 0 0 0 0 0 0 ENERGY: 351100 1716.3362 3372.5508 3495.9031 739.7331 -37.4920 -1092.4492 0.0000 25182.2980 4799.5883 38176.4682 293.1856 33376.8799 38219.7093 296.3811 PRESSURE: 351200 0 0 0 0 0 0 0 0 0 GPRESSURE: 351200 0 0 0 0 0 0 0 0 0 PRESSAVG: 351200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351200 0 0 0 0 0 0 0 0 0 ENERGY: 351200 1749.5508 3382.3778 3493.5133 693.2050 -36.6556 -1082.9523 0.0000 25195.3198 4790.0426 38184.4013 292.6025 33394.3587 38223.0380 296.1951 PRESSURE: 351300 0 0 0 0 0 0 0 0 0 GPRESSURE: 351300 0 0 0 0 0 0 0 0 0 PRESSAVG: 351300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351300 0 0 0 0 0 0 0 0 0 ENERGY: 351300 1785.7839 3229.1274 3496.9494 729.9381 -36.2739 -1095.8006 0.0000 25215.4428 4867.5368 38192.7039 297.3362 33325.1671 38229.7304 296.7655 PRESSURE: 351400 0 0 0 0 0 0 0 0 0 GPRESSURE: 351400 0 0 0 0 0 0 0 0 0 PRESSAVG: 351400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351400 0 0 0 0 0 0 0 0 0 ENERGY: 351400 1745.2184 3328.3558 3506.6075 724.8778 -36.8537 -1114.9105 0.0000 25193.0694 4882.7817 38229.1463 298.2675 33346.3646 38267.5054 297.7577 PRESSURE: 351500 0 0 0 0 0 0 0 0 0 GPRESSURE: 351500 0 0 0 0 0 0 0 0 0 PRESSAVG: 351500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351500 0 0 0 0 0 0 0 0 0 ENERGY: 351500 1785.8423 3300.9420 3505.5564 728.1666 -36.7407 -1134.9041 0.0000 25211.8070 4886.4093 38247.0788 298.4891 33360.6695 38288.3664 298.5777 PRESSURE: 351600 0 0 0 0 0 0 0 0 0 GPRESSURE: 351600 0 0 0 0 0 0 0 0 0 PRESSAVG: 351600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351600 0 0 0 0 0 0 0 0 0 ENERGY: 351600 1751.7084 3359.4878 3509.9010 708.5906 -37.4675 -1096.0511 0.0000 25211.5060 4858.4828 38266.1580 296.7832 33407.6752 38308.8341 298.2904 PRESSURE: 351700 0 0 0 0 0 0 0 0 0 GPRESSURE: 351700 0 0 0 0 0 0 0 0 0 PRESSAVG: 351700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351700 0 0 0 0 0 0 0 0 0 ENERGY: 351700 1719.0978 3304.2087 3510.9926 732.0748 -36.6578 -1091.6494 0.0000 25195.6167 4883.8943 38217.5777 298.3354 33333.6834 38255.6055 298.0899 PRESSURE: 351800 0 0 0 0 0 0 0 0 0 GPRESSURE: 351800 0 0 0 0 0 0 0 0 0 PRESSAVG: 351800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351800 0 0 0 0 0 0 0 0 0 ENERGY: 351800 1780.9247 3279.0915 3487.7867 722.5076 -37.7678 -1055.1328 0.0000 25190.2249 4818.5416 38186.1764 294.3433 33367.6348 38220.1900 297.5649 PRESSURE: 351900 0 0 0 0 0 0 0 0 0 GPRESSURE: 351900 0 0 0 0 0 0 0 0 0 PRESSAVG: 351900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 351900 0 0 0 0 0 0 0 0 0 ENERGY: 351900 1766.7670 3324.8329 3489.7372 709.3151 -37.3454 -1112.2220 0.0000 25221.2361 4807.8609 38170.1819 293.6909 33362.3210 38207.5550 297.2397 PRESSURE: 352000 0 0 0 0 0 0 0 0 0 GPRESSURE: 352000 0 0 0 0 0 0 0 0 0 PRESSAVG: 352000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352000 0 0 0 0 0 0 0 0 0 TIMING: 352000 CPU: 4537.35, 0.0128786/step Wall: 4570.39, 0.0129737/step, 0.540569 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 352000 1750.1307 3302.0967 3455.7194 696.2946 -37.0975 -1130.5321 0.0000 25234.5459 4900.6527 38171.8104 299.3591 33271.1577 38210.7010 295.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 352000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 352000 WRITING COORDINATES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 352100 0 0 0 0 0 0 0 0 0 GPRESSURE: 352100 0 0 0 0 0 0 0 0 0 PRESSAVG: 352100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352100 0 0 0 0 0 0 0 0 0 ENERGY: 352100 1694.8010 3280.1244 3482.7104 727.3042 -36.5240 -1084.3360 0.0000 25218.2534 4961.4352 38243.7687 303.0721 33282.3335 38282.8815 297.8994 PRESSURE: 352200 0 0 0 0 0 0 0 0 0 GPRESSURE: 352200 0 0 0 0 0 0 0 0 0 PRESSAVG: 352200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352200 0 0 0 0 0 0 0 0 0 ENERGY: 352200 1743.4793 3351.6124 3483.7430 709.6970 -35.4941 -1097.9767 0.0000 25191.2394 4887.6858 38233.9862 298.5671 33346.3003 38268.9607 300.1736 LDB: ============= START OF LOAD BALANCING ============== 4574.36 LDB: ============== END OF LOAD BALANCING =============== 4574.36 LDB: =============== DONE WITH MIGRATION ================ 4574.36 PRESSURE: 352300 0 0 0 0 0 0 0 0 0 GPRESSURE: 352300 0 0 0 0 0 0 0 0 0 PRESSAVG: 352300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352300 0 0 0 0 0 0 0 0 0 ENERGY: 352300 1683.9371 3369.6778 3492.4011 716.9805 -37.5450 -1074.8519 0.0000 25169.2198 4850.7391 38170.5586 296.3101 33319.8194 38216.1985 298.4364 LDB: ============= START OF LOAD BALANCING ============== 4575.67 LDB: ============== END OF LOAD BALANCING =============== 4575.67 LDB: =============== DONE WITH MIGRATION ================ 4575.68 PRESSURE: 352400 0 0 0 0 0 0 0 0 0 GPRESSURE: 352400 0 0 0 0 0 0 0 0 0 PRESSAVG: 352400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352400 0 0 0 0 0 0 0 0 0 ENERGY: 352400 1749.1455 3277.8680 3472.8145 705.2252 -37.7654 -1111.1351 0.0000 25214.0518 4855.8390 38126.0434 296.6217 33270.2044 38164.5279 296.6153 PRESSURE: 352500 0 0 0 0 0 0 0 0 0 GPRESSURE: 352500 0 0 0 0 0 0 0 0 0 PRESSAVG: 352500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352500 0 0 0 0 0 0 0 0 0 ENERGY: 352500 1753.4453 3240.9926 3475.9309 711.6022 -38.2437 -1070.9961 0.0000 25209.2402 4907.8067 38189.7781 299.7961 33281.9715 38231.3976 296.4932 PRESSURE: 352600 0 0 0 0 0 0 0 0 0 GPRESSURE: 352600 0 0 0 0 0 0 0 0 0 PRESSAVG: 352600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352600 0 0 0 0 0 0 0 0 0 ENERGY: 352600 1736.8604 3252.4154 3496.5591 697.5809 -38.7845 -1050.2833 0.0000 25200.2436 4913.5740 38208.1656 300.1484 33294.5915 38253.2548 297.2613 PRESSURE: 352700 0 0 0 0 0 0 0 0 0 GPRESSURE: 352700 0 0 0 0 0 0 0 0 0 PRESSAVG: 352700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352700 0 0 0 0 0 0 0 0 0 ENERGY: 352700 1801.4707 3320.2957 3468.9259 732.5417 -37.5819 -1146.4070 0.0000 25226.3692 4878.3942 38244.0084 297.9995 33365.6142 38288.9762 299.0087 PRESSURE: 352800 0 0 0 0 0 0 0 0 0 GPRESSURE: 352800 0 0 0 0 0 0 0 0 0 PRESSAVG: 352800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352800 0 0 0 0 0 0 0 0 0 ENERGY: 352800 1724.8374 3351.6384 3471.5085 725.0698 -36.1845 -1117.7333 0.0000 25209.9095 4744.0391 38073.0850 289.7923 33329.0458 38110.5647 295.1493 PRESSURE: 352900 0 0 0 0 0 0 0 0 0 GPRESSURE: 352900 0 0 0 0 0 0 0 0 0 PRESSAVG: 352900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 352900 0 0 0 0 0 0 0 0 0 ENERGY: 352900 1746.1699 3262.5894 3483.7861 732.5274 -37.6939 -1081.3992 0.0000 25196.7510 4760.5347 38063.2655 290.8000 33302.7308 38104.1806 294.9392 PRESSURE: 353000 0 0 0 0 0 0 0 0 0 GPRESSURE: 353000 0 0 0 0 0 0 0 0 0 PRESSAVG: 353000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353000 0 0 0 0 0 0 0 0 0 TIMING: 353000 CPU: 4550.23, 0.0128765/step Wall: 4583.36, 0.012974/step, 0.536979 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 353000 1699.8749 3316.0156 3464.7694 728.7172 -37.7633 -1105.8741 0.0000 25221.2869 4825.5965 38112.6231 294.7743 33287.0266 38152.4059 293.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 353000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 353000 WRITING COORDINATES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 353100 0 0 0 0 0 0 0 0 0 GPRESSURE: 353100 0 0 0 0 0 0 0 0 0 PRESSAVG: 353100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353100 0 0 0 0 0 0 0 0 0 ENERGY: 353100 1703.7466 3346.3066 3471.9219 698.3717 -38.2691 -1055.4827 0.0000 25209.3894 4858.9797 38194.9641 296.8135 33335.9844 38235.2040 295.9871 PRESSURE: 353200 0 0 0 0 0 0 0 0 0 GPRESSURE: 353200 0 0 0 0 0 0 0 0 0 PRESSAVG: 353200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353200 0 0 0 0 0 0 0 0 0 ENERGY: 353200 1715.0763 3337.4232 3447.0261 690.2818 -36.9500 -1094.3330 0.0000 25222.5218 4902.5338 38183.5799 299.4740 33281.0461 38223.8899 297.7499 PRESSURE: 353300 0 0 0 0 0 0 0 0 0 GPRESSURE: 353300 0 0 0 0 0 0 0 0 0 PRESSAVG: 353300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353300 0 0 0 0 0 0 0 0 0 ENERGY: 353300 1756.1589 3263.1389 3501.4068 708.1790 -35.7674 -1098.2376 0.0000 25217.9640 4850.4007 38163.2433 296.2895 33312.8426 38202.4353 296.1151 PRESSURE: 353400 0 0 0 0 0 0 0 0 0 GPRESSURE: 353400 0 0 0 0 0 0 0 0 0 PRESSAVG: 353400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353400 0 0 0 0 0 0 0 0 0 ENERGY: 353400 1766.6234 3319.0952 3507.6539 698.0222 -35.4696 -1131.6167 0.0000 25220.9238 4900.2112 38245.4435 299.3322 33345.2322 38282.8109 297.7728 PRESSURE: 353500 0 0 0 0 0 0 0 0 0 GPRESSURE: 353500 0 0 0 0 0 0 0 0 0 PRESSAVG: 353500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353500 0 0 0 0 0 0 0 0 0 ENERGY: 353500 1730.4460 3354.0230 3491.3600 738.7101 -36.8484 -1108.6359 0.0000 25225.3094 4868.0801 38262.4444 297.3694 33394.3643 38304.8726 299.2329 PRESSURE: 353600 0 0 0 0 0 0 0 0 0 GPRESSURE: 353600 0 0 0 0 0 0 0 0 0 PRESSAVG: 353600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353600 0 0 0 0 0 0 0 0 0 ENERGY: 353600 1756.9138 3325.3372 3479.6740 702.5131 -35.7668 -1067.1274 0.0000 25225.6924 4832.2349 38219.4712 295.1798 33387.2363 38254.2910 300.0077 PRESSURE: 353700 0 0 0 0 0 0 0 0 0 GPRESSURE: 353700 0 0 0 0 0 0 0 0 0 PRESSAVG: 353700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353700 0 0 0 0 0 0 0 0 0 ENERGY: 353700 1723.0356 3350.7567 3479.1510 705.7282 -36.1410 -1135.0265 0.0000 25198.6652 4839.9379 38126.1071 295.6503 33286.1692 38161.0242 297.2931 PRESSURE: 353800 0 0 0 0 0 0 0 0 0 GPRESSURE: 353800 0 0 0 0 0 0 0 0 0 PRESSAVG: 353800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353800 0 0 0 0 0 0 0 0 0 ENERGY: 353800 1759.7149 3293.3937 3460.2036 719.1737 -37.2775 -1100.8773 0.0000 25191.7657 4829.9702 38116.0671 295.0415 33286.0969 38153.7269 295.0138 PRESSURE: 353900 0 0 0 0 0 0 0 0 0 GPRESSURE: 353900 0 0 0 0 0 0 0 0 0 PRESSAVG: 353900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 353900 0 0 0 0 0 0 0 0 0 ENERGY: 353900 1769.8587 3290.2349 3467.7292 751.8306 -37.5541 -1115.7051 0.0000 25200.5727 4805.7982 38132.7651 293.5649 33326.9669 38172.4288 295.7144 PRESSURE: 354000 0 0 0 0 0 0 0 0 0 GPRESSURE: 354000 0 0 0 0 0 0 0 0 0 PRESSAVG: 354000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354000 0 0 0 0 0 0 0 0 0 TIMING: 354000 CPU: 4563.1, 0.0128748/step Wall: 4596.34, 0.0129729/step, 0.533329 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 354000 1727.1748 3300.1571 3451.9244 683.8580 -35.4661 -1082.2401 0.0000 25200.8240 4856.0304 38102.2624 296.6334 33246.2320 38146.0450 296.0012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 354000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 354000 WRITING COORDINATES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 354100 0 0 0 0 0 0 0 0 0 GPRESSURE: 354100 0 0 0 0 0 0 0 0 0 PRESSAVG: 354100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354100 0 0 0 0 0 0 0 0 0 ENERGY: 354100 1695.0876 3227.2309 3509.0475 737.3238 -35.2925 -1078.2247 0.0000 25239.4084 4843.1805 38137.7615 295.8484 33294.5810 38172.2915 294.5848 PRESSURE: 354200 0 0 0 0 0 0 0 0 0 GPRESSURE: 354200 0 0 0 0 0 0 0 0 0 PRESSAVG: 354200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354200 0 0 0 0 0 0 0 0 0 ENERGY: 354200 1769.5940 3300.9893 3469.0474 703.6827 -37.6384 -1083.0325 0.0000 25225.5305 4939.9157 38288.0887 301.7575 33348.1730 38326.0009 297.6981 PRESSURE: 354300 0 0 0 0 0 0 0 0 0 GPRESSURE: 354300 0 0 0 0 0 0 0 0 0 PRESSAVG: 354300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354300 0 0 0 0 0 0 0 0 0 ENERGY: 354300 1737.7442 3366.1778 3501.1673 707.4804 -36.7653 -1106.3948 0.0000 25218.1680 4890.4987 38278.0763 298.7389 33387.5776 38317.4441 300.2068 PRESSURE: 354400 0 0 0 0 0 0 0 0 0 GPRESSURE: 354400 0 0 0 0 0 0 0 0 0 PRESSAVG: 354400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354400 0 0 0 0 0 0 0 0 0 ENERGY: 354400 1739.8516 3269.9059 3514.2144 731.7720 -36.4154 -1096.1905 0.0000 25216.6249 4921.5973 38261.3603 300.6386 33339.7630 38306.2964 299.9031 PRESSURE: 354500 0 0 0 0 0 0 0 0 0 GPRESSURE: 354500 0 0 0 0 0 0 0 0 0 PRESSAVG: 354500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354500 0 0 0 0 0 0 0 0 0 ENERGY: 354500 1704.1200 3297.1685 3510.7876 730.4650 -36.6130 -1086.8210 0.0000 25191.3240 4921.2218 38231.6529 300.6156 33310.4311 38271.4964 298.8979 PRESSURE: 354600 0 0 0 0 0 0 0 0 0 GPRESSURE: 354600 0 0 0 0 0 0 0 0 0 PRESSAVG: 354600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354600 0 0 0 0 0 0 0 0 0 ENERGY: 354600 1752.7548 3333.0487 3480.6181 709.1479 -36.0274 -1092.0226 0.0000 25202.5757 4840.4763 38190.5715 295.6832 33350.0952 38232.7710 298.0780 PRESSURE: 354700 0 0 0 0 0 0 0 0 0 GPRESSURE: 354700 0 0 0 0 0 0 0 0 0 PRESSAVG: 354700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354700 0 0 0 0 0 0 0 0 0 ENERGY: 354700 1749.2819 3343.4231 3503.8721 703.8076 -35.3212 -1084.1829 0.0000 25210.2127 4875.7660 38266.8594 297.8389 33391.0934 38307.0007 297.3035 PRESSURE: 354800 0 0 0 0 0 0 0 0 0 GPRESSURE: 354800 0 0 0 0 0 0 0 0 0 PRESSAVG: 354800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354800 0 0 0 0 0 0 0 0 0 ENERGY: 354800 1741.5738 3345.4094 3474.2042 686.3876 -35.1334 -1108.1686 0.0000 25206.7553 4870.3359 38181.3642 297.5072 33311.0283 38218.5021 299.3527 PRESSURE: 354900 0 0 0 0 0 0 0 0 0 GPRESSURE: 354900 0 0 0 0 0 0 0 0 0 PRESSAVG: 354900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 354900 0 0 0 0 0 0 0 0 0 ENERGY: 354900 1706.8149 3324.4881 3533.7371 717.7354 -37.5486 -1111.6190 0.0000 25204.8640 4874.4155 38212.8875 297.7564 33338.4720 38251.7176 298.0254 PRESSURE: 355000 0 0 0 0 0 0 0 0 0 GPRESSURE: 355000 0 0 0 0 0 0 0 0 0 PRESSAVG: 355000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355000 0 0 0 0 0 0 0 0 0 TIMING: 355000 CPU: 4575.99, 0.0128818/step Wall: 4609.32, 0.0129781/step, 0.529941 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 355000 1717.6473 3343.2122 3474.7357 729.9011 -36.8735 -1083.7462 0.0000 25177.8052 4871.5830 38194.2647 297.5834 33322.6818 38231.3884 298.3000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 355100 0 0 0 0 0 0 0 0 0 GPRESSURE: 355100 0 0 0 0 0 0 0 0 0 PRESSAVG: 355100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355100 0 0 0 0 0 0 0 0 0 ENERGY: 355100 1759.1303 3409.1036 3455.0454 664.5557 -36.7562 -1091.9592 0.0000 25191.5662 4872.4812 38223.1670 297.6383 33350.6858 38260.2606 299.4767 PRESSURE: 355200 0 0 0 0 0 0 0 0 0 GPRESSURE: 355200 0 0 0 0 0 0 0 0 0 PRESSAVG: 355200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355200 0 0 0 0 0 0 0 0 0 ENERGY: 355200 1800.4278 3329.2008 3476.9890 723.7099 -38.0963 -1088.9310 0.0000 25202.6671 4962.0210 38367.9883 303.1079 33405.9674 38405.6768 301.0531 PRESSURE: 355300 0 0 0 0 0 0 0 0 0 GPRESSURE: 355300 0 0 0 0 0 0 0 0 0 PRESSAVG: 355300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355300 0 0 0 0 0 0 0 0 0 ENERGY: 355300 1793.4326 3299.9996 3493.7912 707.3871 -38.0912 -1068.4459 0.0000 25229.6471 4919.1521 38336.8727 300.4892 33417.7206 38376.1130 302.1331 PRESSURE: 355400 0 0 0 0 0 0 0 0 0 GPRESSURE: 355400 0 0 0 0 0 0 0 0 0 PRESSAVG: 355400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355400 0 0 0 0 0 0 0 0 0 ENERGY: 355400 1708.7397 3395.2932 3502.5456 706.9646 -37.3024 -1130.8477 0.0000 25210.2206 5070.8406 38426.4543 309.7552 33355.6137 38468.9984 303.4850 PRESSURE: 355500 0 0 0 0 0 0 0 0 0 GPRESSURE: 355500 0 0 0 0 0 0 0 0 0 PRESSAVG: 355500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355500 0 0 0 0 0 0 0 0 0 ENERGY: 355500 1833.3286 3399.9653 3455.0857 716.6830 -36.8158 -1087.7935 0.0000 25182.6009 4906.1964 38369.2507 299.6978 33463.0542 38409.6771 303.5070 PRESSURE: 355600 0 0 0 0 0 0 0 0 0 GPRESSURE: 355600 0 0 0 0 0 0 0 0 0 PRESSAVG: 355600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355600 0 0 0 0 0 0 0 0 0 ENERGY: 355600 1773.1429 3368.7030 3503.3098 703.2647 -35.3810 -1063.8029 0.0000 25182.6522 4845.9150 38277.8036 296.0155 33431.8887 38318.9220 300.9692 PRESSURE: 355700 0 0 0 0 0 0 0 0 0 GPRESSURE: 355700 0 0 0 0 0 0 0 0 0 PRESSAVG: 355700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355700 0 0 0 0 0 0 0 0 0 ENERGY: 355700 1767.9194 3352.6110 3468.1990 743.1383 -35.2854 -1100.5172 0.0000 25188.5968 4926.5055 38311.1673 300.9384 33384.6619 38350.6649 299.4696 PRESSURE: 355800 0 0 0 0 0 0 0 0 0 GPRESSURE: 355800 0 0 0 0 0 0 0 0 0 PRESSAVG: 355800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355800 0 0 0 0 0 0 0 0 0 ENERGY: 355800 1749.9313 3368.9918 3472.9642 707.1940 -35.4450 -1091.1217 0.0000 25181.2813 4957.3279 38311.1238 302.8212 33353.7959 38356.2239 300.4976 PRESSURE: 355900 0 0 0 0 0 0 0 0 0 GPRESSURE: 355900 0 0 0 0 0 0 0 0 0 PRESSAVG: 355900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 355900 0 0 0 0 0 0 0 0 0 ENERGY: 355900 1779.4998 3312.6026 3471.6433 709.8484 -36.4944 -1100.9430 0.0000 25169.7546 5040.3828 38346.2942 307.8946 33305.9114 38388.7712 301.6206 PRESSURE: 356000 0 0 0 0 0 0 0 0 0 GPRESSURE: 356000 0 0 0 0 0 0 0 0 0 PRESSAVG: 356000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356000 0 0 0 0 0 0 0 0 0 TIMING: 356000 CPU: 4588.83, 0.0128488/step Wall: 4622.26, 0.0129464/step, 0.52505 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 356000 1794.7764 3287.7746 3447.8031 732.9655 -36.5920 -1084.8432 0.0000 25189.4557 4964.7127 38296.0527 303.2723 33331.3401 38339.5381 302.1536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 356000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 356000 WRITING COORDINATES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356100 0 0 0 0 0 0 0 0 0 GPRESSURE: 356100 0 0 0 0 0 0 0 0 0 PRESSAVG: 356100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356100 0 0 0 0 0 0 0 0 0 ENERGY: 356100 1817.3637 3328.1294 3466.5160 720.1477 -36.5846 -1117.6830 0.0000 25226.2214 4881.8615 38285.9722 298.2113 33404.1107 38324.3713 298.0960 PRESSURE: 356200 0 0 0 0 0 0 0 0 0 GPRESSURE: 356200 0 0 0 0 0 0 0 0 0 PRESSAVG: 356200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356200 0 0 0 0 0 0 0 0 0 ENERGY: 356200 1813.6439 3318.4010 3422.5419 740.1617 -36.2189 -1059.2146 0.0000 25221.8468 4910.8361 38331.9980 299.9812 33421.1619 38374.8098 301.6920 LDB: ============= START OF LOAD BALANCING ============== 4626.22 LDB: ============== END OF LOAD BALANCING =============== 4626.22 LDB: =============== DONE WITH MIGRATION ================ 4626.22 PRESSURE: 356300 0 0 0 0 0 0 0 0 0 GPRESSURE: 356300 0 0 0 0 0 0 0 0 0 PRESSAVG: 356300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356300 0 0 0 0 0 0 0 0 0 ENERGY: 356300 1759.4997 3285.5722 3496.1852 737.7780 -36.1423 -1087.1944 0.0000 25215.8715 4973.7653 38345.3352 303.8253 33371.5699 38386.6260 300.4641 LDB: ============= START OF LOAD BALANCING ============== 4627.53 LDB: ============== END OF LOAD BALANCING =============== 4627.53 LDB: =============== DONE WITH MIGRATION ================ 4627.53 PRESSURE: 356400 0 0 0 0 0 0 0 0 0 GPRESSURE: 356400 0 0 0 0 0 0 0 0 0 PRESSAVG: 356400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356400 0 0 0 0 0 0 0 0 0 ENERGY: 356400 1797.1204 3371.8129 3505.2428 713.8678 -36.4728 -1151.2160 0.0000 25209.7161 4938.2108 38348.2820 301.6534 33410.0713 38391.8948 303.5279 PRESSURE: 356500 0 0 0 0 0 0 0 0 0 GPRESSURE: 356500 0 0 0 0 0 0 0 0 0 PRESSAVG: 356500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356500 0 0 0 0 0 0 0 0 0 ENERGY: 356500 1789.0605 3271.0516 3506.2682 704.8413 -36.5673 -1070.9582 0.0000 25194.2015 4977.2704 38335.1680 304.0394 33357.8976 38378.8402 301.2036 PRESSURE: 356600 0 0 0 0 0 0 0 0 0 GPRESSURE: 356600 0 0 0 0 0 0 0 0 0 PRESSAVG: 356600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356600 0 0 0 0 0 0 0 0 0 ENERGY: 356600 1763.8647 3408.3125 3512.4647 706.5482 -36.6289 -1138.3451 0.0000 25180.4366 4921.8032 38318.4561 300.6511 33396.6529 38362.0909 301.3693 PRESSURE: 356700 0 0 0 0 0 0 0 0 0 GPRESSURE: 356700 0 0 0 0 0 0 0 0 0 PRESSAVG: 356700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356700 0 0 0 0 0 0 0 0 0 ENERGY: 356700 1775.0828 3321.7196 3502.9518 694.3063 -36.3546 -1063.5295 0.0000 25202.3579 4870.0386 38266.5728 297.4891 33396.5343 38303.7767 301.8029 PRESSURE: 356800 0 0 0 0 0 0 0 0 0 GPRESSURE: 356800 0 0 0 0 0 0 0 0 0 PRESSAVG: 356800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356800 0 0 0 0 0 0 0 0 0 ENERGY: 356800 1752.9781 3345.2523 3535.6967 693.4470 -36.8684 -1164.2670 0.0000 25229.6931 4961.9683 38317.9002 303.1046 33355.9318 38357.6981 301.1729 PRESSURE: 356900 0 0 0 0 0 0 0 0 0 GPRESSURE: 356900 0 0 0 0 0 0 0 0 0 PRESSAVG: 356900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 356900 0 0 0 0 0 0 0 0 0 ENERGY: 356900 1741.9135 3334.8394 3468.9335 732.2920 -38.5588 -1097.0077 0.0000 25227.0443 4907.7299 38277.1861 299.7915 33369.4562 38315.3816 300.7277 PRESSURE: 357000 0 0 0 0 0 0 0 0 0 GPRESSURE: 357000 0 0 0 0 0 0 0 0 0 PRESSAVG: 357000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357000 0 0 0 0 0 0 0 0 0 TIMING: 357000 CPU: 4601.72, 0.0128871/step Wall: 4635.25, 0.0129843/step, 0.522979 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 357000 1805.7675 3351.1539 3497.3390 724.0609 -37.7328 -1121.8147 0.0000 25201.1943 4883.8073 38303.7755 298.3301 33419.9682 38344.6964 300.8827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 357000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 357000 WRITING COORDINATES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 357100 0 0 0 0 0 0 0 0 0 GPRESSURE: 357100 0 0 0 0 0 0 0 0 0 PRESSAVG: 357100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357100 0 0 0 0 0 0 0 0 0 ENERGY: 357100 1757.5982 3350.2287 3497.1445 722.0971 -38.0498 -1048.5740 0.0000 25179.8603 4981.2523 38401.5575 304.2826 33420.3052 38446.7404 301.8775 PRESSURE: 357200 0 0 0 0 0 0 0 0 0 GPRESSURE: 357200 0 0 0 0 0 0 0 0 0 PRESSAVG: 357200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357200 0 0 0 0 0 0 0 0 0 ENERGY: 357200 1771.2033 3370.7267 3435.4110 718.5096 -38.3285 -1134.7488 0.0000 25197.0494 4977.2592 38297.0818 304.0387 33319.8226 38343.8267 302.2560 PRESSURE: 357300 0 0 0 0 0 0 0 0 0 GPRESSURE: 357300 0 0 0 0 0 0 0 0 0 PRESSAVG: 357300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357300 0 0 0 0 0 0 0 0 0 ENERGY: 357300 1762.4869 3329.4615 3498.7238 730.3386 -38.7722 -1132.0782 0.0000 25183.4770 5000.1912 38333.8287 305.4395 33333.6375 38375.1914 300.5337 PRESSURE: 357400 0 0 0 0 0 0 0 0 0 GPRESSURE: 357400 0 0 0 0 0 0 0 0 0 PRESSAVG: 357400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357400 0 0 0 0 0 0 0 0 0 ENERGY: 357400 1810.2178 3310.4257 3496.1695 709.2680 -37.7911 -1070.5398 0.0000 25186.0355 4941.1370 38344.9226 301.8321 33403.7856 38390.6296 302.9297 PRESSURE: 357500 0 0 0 0 0 0 0 0 0 GPRESSURE: 357500 0 0 0 0 0 0 0 0 0 PRESSAVG: 357500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357500 0 0 0 0 0 0 0 0 0 ENERGY: 357500 1805.5141 3319.0239 3517.8122 709.0240 -38.0763 -1119.2882 0.0000 25211.6689 4977.6122 38383.2907 304.0603 33405.6785 38424.5317 300.8654 PRESSURE: 357600 0 0 0 0 0 0 0 0 0 GPRESSURE: 357600 0 0 0 0 0 0 0 0 0 PRESSAVG: 357600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357600 0 0 0 0 0 0 0 0 0 ENERGY: 357600 1766.7616 3331.6203 3494.8858 734.7316 -38.3930 -1071.4319 0.0000 25167.4044 5007.4897 38393.0685 305.8853 33385.5788 38436.2605 302.7931 PRESSURE: 357700 0 0 0 0 0 0 0 0 0 GPRESSURE: 357700 0 0 0 0 0 0 0 0 0 PRESSAVG: 357700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357700 0 0 0 0 0 0 0 0 0 ENERGY: 357700 1744.6058 3375.0419 3492.5599 699.9041 -37.6964 -1099.6235 0.0000 25187.1445 4973.9091 38335.8453 303.8340 33361.9362 38380.1068 303.2857 PRESSURE: 357800 0 0 0 0 0 0 0 0 0 GPRESSURE: 357800 0 0 0 0 0 0 0 0 0 PRESSAVG: 357800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357800 0 0 0 0 0 0 0 0 0 ENERGY: 357800 1787.0423 3371.5501 3525.1072 689.7175 -36.7096 -1092.4577 0.0000 25199.9919 4849.3349 38293.5767 296.2244 33444.2418 38330.1928 301.1489 PRESSURE: 357900 0 0 0 0 0 0 0 0 0 GPRESSURE: 357900 0 0 0 0 0 0 0 0 0 PRESSAVG: 357900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 357900 0 0 0 0 0 0 0 0 0 ENERGY: 357900 1775.4569 3348.5910 3480.2661 723.3885 -37.0022 -1103.7057 0.0000 25223.6005 4957.7697 38368.3648 302.8482 33410.5952 38407.5175 300.4228 PRESSURE: 358000 0 0 0 0 0 0 0 0 0 GPRESSURE: 358000 0 0 0 0 0 0 0 0 0 PRESSAVG: 358000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358000 0 0 0 0 0 0 0 0 0 TIMING: 358000 CPU: 4614.6, 0.0128742/step Wall: 4648.22, 0.0129695/step, 0.518782 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 358000 1730.2216 3337.7007 3484.7909 718.2384 -36.8899 -1117.8330 0.0000 25228.4864 4950.0299 38294.7450 302.3754 33344.7151 38336.8212 300.9520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 358000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 358000 WRITING COORDINATES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 358100 0 0 0 0 0 0 0 0 0 GPRESSURE: 358100 0 0 0 0 0 0 0 0 0 PRESSAVG: 358100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358100 0 0 0 0 0 0 0 0 0 ENERGY: 358100 1748.8950 3349.3185 3505.7725 701.0486 -37.1321 -1109.8745 0.0000 25221.1739 4882.6003 38261.8023 298.2564 33379.2019 38300.9364 300.3284 PRESSURE: 358200 0 0 0 0 0 0 0 0 0 GPRESSURE: 358200 0 0 0 0 0 0 0 0 0 PRESSAVG: 358200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358200 0 0 0 0 0 0 0 0 0 ENERGY: 358200 1775.5895 3350.5148 3499.3958 682.9962 -37.5393 -1112.2741 0.0000 25195.4697 4896.0428 38250.1954 299.0775 33354.1526 38289.5064 299.6931 PRESSURE: 358300 0 0 0 0 0 0 0 0 0 GPRESSURE: 358300 0 0 0 0 0 0 0 0 0 PRESSAVG: 358300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358300 0 0 0 0 0 0 0 0 0 ENERGY: 358300 1770.0165 3338.8202 3461.3875 722.4145 -38.1073 -1077.0933 0.0000 25185.0980 4847.4316 38209.9677 296.1081 33362.5361 38249.6661 297.5538 PRESSURE: 358400 0 0 0 0 0 0 0 0 0 GPRESSURE: 358400 0 0 0 0 0 0 0 0 0 PRESSAVG: 358400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358400 0 0 0 0 0 0 0 0 0 ENERGY: 358400 1750.7513 3349.3388 3483.4160 715.6723 -37.8506 -1160.6363 0.0000 25224.3541 4941.7610 38266.8066 301.8703 33325.0456 38308.2916 299.5364 PRESSURE: 358500 0 0 0 0 0 0 0 0 0 GPRESSURE: 358500 0 0 0 0 0 0 0 0 0 PRESSAVG: 358500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358500 0 0 0 0 0 0 0 0 0 ENERGY: 358500 1754.4839 3290.2950 3519.1858 724.3059 -37.1560 -1093.0059 0.0000 25200.6197 4870.6314 38229.3596 297.5253 33358.7283 38270.9706 299.5407 PRESSURE: 358600 0 0 0 0 0 0 0 0 0 GPRESSURE: 358600 0 0 0 0 0 0 0 0 0 PRESSAVG: 358600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358600 0 0 0 0 0 0 0 0 0 ENERGY: 358600 1722.0403 3356.8823 3472.1750 715.5681 -37.5312 -1089.2961 0.0000 25204.4116 4873.4364 38217.6863 297.6966 33344.2499 38256.2685 297.7105 PRESSURE: 358700 0 0 0 0 0 0 0 0 0 GPRESSURE: 358700 0 0 0 0 0 0 0 0 0 PRESSAVG: 358700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358700 0 0 0 0 0 0 0 0 0 ENERGY: 358700 1796.6306 3427.4055 3476.7327 717.4277 -37.8206 -1156.0730 0.0000 25204.5419 4849.4603 38278.3051 296.2320 33428.8448 38316.8905 297.0433 PRESSURE: 358800 0 0 0 0 0 0 0 0 0 GPRESSURE: 358800 0 0 0 0 0 0 0 0 0 PRESSAVG: 358800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358800 0 0 0 0 0 0 0 0 0 ENERGY: 358800 1747.8912 3358.4311 3472.6086 728.0114 -35.6399 -1107.8121 0.0000 25189.2703 4911.4403 38264.2008 300.0181 33352.7605 38309.1412 299.2123 PRESSURE: 358900 0 0 0 0 0 0 0 0 0 GPRESSURE: 358900 0 0 0 0 0 0 0 0 0 PRESSAVG: 358900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 358900 0 0 0 0 0 0 0 0 0 ENERGY: 358900 1748.0091 3319.3729 3486.7988 707.4048 -36.3237 -1091.5308 0.0000 25199.6648 4963.2975 38296.6933 303.1858 33333.3958 38337.0777 300.2675 PRESSURE: 359000 0 0 0 0 0 0 0 0 0 GPRESSURE: 359000 0 0 0 0 0 0 0 0 0 PRESSAVG: 359000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359000 0 0 0 0 0 0 0 0 0 TIMING: 359000 CPU: 4627.46, 0.0128663/step Wall: 4661.18, 0.0129648/step, 0.514991 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 359000 1756.7646 3374.0498 3473.4906 732.7913 -37.0732 -1107.2798 0.0000 25207.5569 4949.9129 38350.2129 302.3682 33400.3001 38386.8624 300.9207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 359000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 359000 WRITING COORDINATES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 359100 0 0 0 0 0 0 0 0 0 GPRESSURE: 359100 0 0 0 0 0 0 0 0 0 PRESSAVG: 359100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359100 0 0 0 0 0 0 0 0 0 ENERGY: 359100 1744.3734 3333.6821 3448.6469 756.0488 -36.3422 -1128.2672 0.0000 25201.9561 4977.6458 38297.7438 304.0623 33320.0980 38338.6990 300.9925 PRESSURE: 359200 0 0 0 0 0 0 0 0 0 GPRESSURE: 359200 0 0 0 0 0 0 0 0 0 PRESSAVG: 359200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359200 0 0 0 0 0 0 0 0 0 ENERGY: 359200 1810.4807 3323.4563 3504.5123 712.9335 -36.9672 -1132.3795 0.0000 25198.7360 4915.4066 38296.1787 300.2604 33380.7721 38338.3041 300.7334 PRESSURE: 359300 0 0 0 0 0 0 0 0 0 GPRESSURE: 359300 0 0 0 0 0 0 0 0 0 PRESSAVG: 359300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359300 0 0 0 0 0 0 0 0 0 ENERGY: 359300 1810.2818 3321.9330 3469.7505 713.8978 -36.4898 -1097.4480 0.0000 25218.3470 4906.1987 38306.4711 299.6979 33400.2723 38344.1282 302.5522 PRESSURE: 359400 0 0 0 0 0 0 0 0 0 GPRESSURE: 359400 0 0 0 0 0 0 0 0 0 PRESSAVG: 359400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359400 0 0 0 0 0 0 0 0 0 ENERGY: 359400 1835.2544 3409.1420 3443.4690 689.5722 -38.0856 -1141.8714 0.0000 25240.3818 4958.9842 38396.8466 302.9224 33437.8624 38434.9287 301.3803 PRESSURE: 359500 0 0 0 0 0 0 0 0 0 GPRESSURE: 359500 0 0 0 0 0 0 0 0 0 PRESSAVG: 359500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359500 0 0 0 0 0 0 0 0 0 ENERGY: 359500 1784.0236 3365.7841 3466.1522 719.1566 -37.7048 -1075.4003 0.0000 25240.2795 4935.2122 38397.5030 301.4702 33462.2909 38437.5762 303.7469 PRESSURE: 359600 0 0 0 0 0 0 0 0 0 GPRESSURE: 359600 0 0 0 0 0 0 0 0 0 PRESSAVG: 359600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359600 0 0 0 0 0 0 0 0 0 ENERGY: 359600 1843.3978 3321.3932 3503.1977 705.9740 -38.2525 -1165.7492 0.0000 25256.7058 4970.8345 38397.5013 303.6462 33426.6668 38439.1943 301.8877 PRESSURE: 359700 0 0 0 0 0 0 0 0 0 GPRESSURE: 359700 0 0 0 0 0 0 0 0 0 PRESSAVG: 359700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359700 0 0 0 0 0 0 0 0 0 ENERGY: 359700 1748.3233 3341.5435 3501.2846 689.9694 -38.1596 -1097.3029 0.0000 25236.3844 5015.1839 38397.2266 306.3553 33382.0427 38442.0145 302.5661 PRESSURE: 359800 0 0 0 0 0 0 0 0 0 GPRESSURE: 359800 0 0 0 0 0 0 0 0 0 PRESSAVG: 359800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359800 0 0 0 0 0 0 0 0 0 ENERGY: 359800 1808.7413 3361.0953 3483.3806 727.8858 -37.7620 -1111.4972 0.0000 25207.1481 4912.8998 38351.8917 300.1073 33438.9919 38394.4789 302.2172 PRESSURE: 359900 0 0 0 0 0 0 0 0 0 GPRESSURE: 359900 0 0 0 0 0 0 0 0 0 PRESSAVG: 359900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 359900 0 0 0 0 0 0 0 0 0 ENERGY: 359900 1736.1991 3374.3722 3519.6746 714.9940 -38.9057 -1060.3242 0.0000 25189.7246 4884.9712 38320.7058 298.4012 33435.7345 38359.4543 300.6707 PRESSURE: 360000 0 0 0 0 0 0 0 0 0 GPRESSURE: 360000 0 0 0 0 0 0 0 0 0 PRESSAVG: 360000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360000 0 0 0 0 0 0 0 0 0 TIMING: 360000 CPU: 4640.32, 0.0128597/step Wall: 4674.14, 0.0129553/step, 0.511016 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360000 1750.6315 3316.7315 3487.4528 705.0336 -37.5622 -1141.6941 0.0000 25217.6623 4938.9658 38237.2213 301.6995 33298.2555 38275.3713 300.3704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 360100 0 0 0 0 0 0 0 0 0 GPRESSURE: 360100 0 0 0 0 0 0 0 0 0 PRESSAVG: 360100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360100 0 0 0 0 0 0 0 0 0 ENERGY: 360100 1795.5054 3327.6690 3482.7062 706.5449 -37.1215 -1146.6932 0.0000 25217.8340 4893.7530 38240.1979 298.9377 33346.4449 38280.2349 298.9234 PRESSURE: 360200 0 0 0 0 0 0 0 0 0 GPRESSURE: 360200 0 0 0 0 0 0 0 0 0 PRESSAVG: 360200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360200 0 0 0 0 0 0 0 0 0 ENERGY: 360200 1747.2379 3281.8977 3467.6436 696.1218 -37.2238 -1057.1159 0.0000 25180.9217 4935.6177 38215.1006 301.4950 33279.4829 38256.2810 298.8116 LDB: ============= START OF LOAD BALANCING ============== 4678.11 LDB: ============== END OF LOAD BALANCING =============== 4678.11 LDB: =============== DONE WITH MIGRATION ================ 4678.11 PRESSURE: 360300 0 0 0 0 0 0 0 0 0 GPRESSURE: 360300 0 0 0 0 0 0 0 0 0 PRESSAVG: 360300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360300 0 0 0 0 0 0 0 0 0 ENERGY: 360300 1797.6680 3307.8054 3525.1341 697.8123 -36.7686 -1089.0071 0.0000 25185.1846 4868.1951 38256.0238 297.3765 33387.8287 38298.5336 298.5468 LDB: ============= START OF LOAD BALANCING ============== 4679.43 LDB: ============== END OF LOAD BALANCING =============== 4679.43 LDB: =============== DONE WITH MIGRATION ================ 4679.43 PRESSURE: 360400 0 0 0 0 0 0 0 0 0 GPRESSURE: 360400 0 0 0 0 0 0 0 0 0 PRESSAVG: 360400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360400 0 0 0 0 0 0 0 0 0 ENERGY: 360400 1811.3491 3331.0384 3476.0219 736.3993 -37.8047 -1139.6348 0.0000 25201.0429 4837.7636 38216.1758 295.5175 33378.4122 38251.5230 298.6425 PRESSURE: 360500 0 0 0 0 0 0 0 0 0 GPRESSURE: 360500 0 0 0 0 0 0 0 0 0 PRESSAVG: 360500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360500 0 0 0 0 0 0 0 0 0 ENERGY: 360500 1798.7500 3287.1888 3499.0583 696.2477 -38.6980 -1140.2736 0.0000 25221.8561 4904.3462 38228.4755 299.5848 33324.1292 38264.7487 299.4560 PRESSURE: 360600 0 0 0 0 0 0 0 0 0 GPRESSURE: 360600 0 0 0 0 0 0 0 0 0 PRESSAVG: 360600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360600 0 0 0 0 0 0 0 0 0 ENERGY: 360600 1807.0884 3369.6186 3531.4206 685.9842 -38.3070 -1081.2099 0.0000 25177.2244 4842.3859 38294.2052 295.7999 33451.8193 38328.5473 298.9882 PRESSURE: 360700 0 0 0 0 0 0 0 0 0 GPRESSURE: 360700 0 0 0 0 0 0 0 0 0 PRESSAVG: 360700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360700 0 0 0 0 0 0 0 0 0 ENERGY: 360700 1731.8359 3392.8814 3487.3301 728.0670 -36.7963 -1070.5015 0.0000 25189.3455 4939.8444 38362.0064 301.7532 33422.1620 38407.7115 300.4489 PRESSURE: 360800 0 0 0 0 0 0 0 0 0 GPRESSURE: 360800 0 0 0 0 0 0 0 0 0 PRESSAVG: 360800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360800 0 0 0 0 0 0 0 0 0 ENERGY: 360800 1769.5002 3359.6206 3519.7303 671.8727 -37.9391 -1071.2572 0.0000 25210.1910 4904.9585 38326.6770 299.6222 33421.7185 38366.8436 301.5085 PRESSURE: 360900 0 0 0 0 0 0 0 0 0 GPRESSURE: 360900 0 0 0 0 0 0 0 0 0 PRESSAVG: 360900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360900 0 0 0 0 0 0 0 0 0 ENERGY: 360900 1696.1389 3320.2027 3478.7744 702.3047 -37.8624 -1087.8041 0.0000 25203.2370 4942.2112 38217.2024 301.8978 33274.9912 38261.3953 299.2430 PRESSURE: 361000 0 0 0 0 0 0 0 0 0 GPRESSURE: 361000 0 0 0 0 0 0 0 0 0 PRESSAVG: 361000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361000 0 0 0 0 0 0 0 0 0 TIMING: 361000 CPU: 4653.23, 0.0129076/step Wall: 4687.14, 0.0130034/step, 0.509302 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 361000 1715.8834 3266.3515 3523.4196 782.2131 -38.5733 -1100.1279 0.0000 25190.4936 4888.7796 38228.4396 298.6339 33339.6600 38269.4621 298.4300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 361000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 361000 WRITING COORDINATES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 361100 0 0 0 0 0 0 0 0 0 GPRESSURE: 361100 0 0 0 0 0 0 0 0 0 PRESSAVG: 361100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361100 0 0 0 0 0 0 0 0 0 ENERGY: 361100 1769.1272 3268.6504 3506.8040 702.8733 -38.3302 -1096.3793 0.0000 25213.9269 4925.9540 38252.6262 300.9047 33326.6723 38291.7785 299.5124 PRESSURE: 361200 0 0 0 0 0 0 0 0 0 GPRESSURE: 361200 0 0 0 0 0 0 0 0 0 PRESSAVG: 361200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361200 0 0 0 0 0 0 0 0 0 ENERGY: 361200 1787.3244 3232.6048 3486.3380 732.7416 -38.8584 -1055.4962 0.0000 25212.9065 4872.9313 38230.4919 297.6658 33357.5606 38267.8745 299.3133 PRESSURE: 361300 0 0 0 0 0 0 0 0 0 GPRESSURE: 361300 0 0 0 0 0 0 0 0 0 PRESSAVG: 361300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361300 0 0 0 0 0 0 0 0 0 ENERGY: 361300 1751.6237 3405.3109 3523.7570 680.2759 -38.5554 -1100.6953 0.0000 25214.4167 4908.3828 38344.5164 299.8313 33436.1336 38387.1489 299.3657 PRESSURE: 361400 0 0 0 0 0 0 0 0 0 GPRESSURE: 361400 0 0 0 0 0 0 0 0 0 PRESSAVG: 361400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361400 0 0 0 0 0 0 0 0 0 ENERGY: 361400 1808.2625 3438.4332 3504.4061 685.5919 -38.2329 -1104.4699 0.0000 25204.1468 4877.6567 38375.7945 297.9544 33498.1378 38411.6706 301.4538 PRESSURE: 361500 0 0 0 0 0 0 0 0 0 GPRESSURE: 361500 0 0 0 0 0 0 0 0 0 PRESSAVG: 361500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361500 0 0 0 0 0 0 0 0 0 ENERGY: 361500 1810.4236 3303.0608 3512.4768 709.3286 -38.1984 -1078.4438 0.0000 25226.3709 4901.2846 38346.3031 299.3977 33445.0186 38382.1189 302.5584 PRESSURE: 361600 0 0 0 0 0 0 0 0 0 GPRESSURE: 361600 0 0 0 0 0 0 0 0 0 PRESSAVG: 361600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361600 0 0 0 0 0 0 0 0 0 ENERGY: 361600 1768.7193 3321.0492 3500.6345 720.7022 -38.2288 -1112.9814 0.0000 25234.3197 4942.4338 38336.6485 301.9114 33394.2147 38378.1065 301.0956 PRESSURE: 361700 0 0 0 0 0 0 0 0 0 GPRESSURE: 361700 0 0 0 0 0 0 0 0 0 PRESSAVG: 361700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361700 0 0 0 0 0 0 0 0 0 ENERGY: 361700 1784.5718 3295.3561 3494.9493 743.0968 -38.6195 -1117.7223 0.0000 25194.9989 4935.5953 38292.2264 301.4936 33356.6311 38337.1314 301.5419 PRESSURE: 361800 0 0 0 0 0 0 0 0 0 GPRESSURE: 361800 0 0 0 0 0 0 0 0 0 PRESSAVG: 361800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361800 0 0 0 0 0 0 0 0 0 ENERGY: 361800 1795.1511 3314.1330 3483.3293 710.4911 -38.9295 -1160.9125 0.0000 25195.9321 5010.1182 38309.3127 306.0459 33299.1945 38351.1436 300.8396 PRESSURE: 361900 0 0 0 0 0 0 0 0 0 GPRESSURE: 361900 0 0 0 0 0 0 0 0 0 PRESSAVG: 361900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 361900 0 0 0 0 0 0 0 0 0 ENERGY: 361900 1754.6308 3346.0256 3446.7439 719.4322 -38.1240 -1114.7239 0.0000 25184.1032 4968.4257 38266.5134 303.4991 33298.0877 38304.7430 301.6109 PRESSURE: 362000 0 0 0 0 0 0 0 0 0 GPRESSURE: 362000 0 0 0 0 0 0 0 0 0 PRESSAVG: 362000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362000 0 0 0 0 0 0 0 0 0 TIMING: 362000 CPU: 4666.1, 0.0128748/step Wall: 4700.11, 0.0129735/step, 0.504523 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 362000 1784.3782 3335.3266 3436.8631 736.6268 -37.9261 -1073.9215 0.0000 25189.9493 4876.3092 38247.6056 297.8721 33371.2964 38288.3692 299.8237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 362000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 362000 WRITING COORDINATES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 362100 0 0 0 0 0 0 0 0 0 GPRESSURE: 362100 0 0 0 0 0 0 0 0 0 PRESSAVG: 362100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362100 0 0 0 0 0 0 0 0 0 ENERGY: 362100 1770.6690 3334.4277 3480.5172 701.9591 -38.2470 -1119.3900 0.0000 25193.0262 4888.1989 38211.1611 298.5984 33322.9622 38252.1253 298.0008 PRESSURE: 362200 0 0 0 0 0 0 0 0 0 GPRESSURE: 362200 0 0 0 0 0 0 0 0 0 PRESSAVG: 362200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362200 0 0 0 0 0 0 0 0 0 ENERGY: 362200 1706.6682 3380.7124 3474.2000 733.4668 -37.3041 -1124.9028 0.0000 25204.6665 4871.6421 38209.1492 297.5870 33337.5071 38249.0768 298.5437 PRESSURE: 362300 0 0 0 0 0 0 0 0 0 GPRESSURE: 362300 0 0 0 0 0 0 0 0 0 PRESSAVG: 362300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362300 0 0 0 0 0 0 0 0 0 ENERGY: 362300 1769.7133 3276.5573 3480.6392 728.4039 -37.0619 -1105.8513 0.0000 25200.5533 4900.0432 38212.9969 299.3219 33312.9538 38254.6425 297.8383 PRESSURE: 362400 0 0 0 0 0 0 0 0 0 GPRESSURE: 362400 0 0 0 0 0 0 0 0 0 PRESSAVG: 362400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362400 0 0 0 0 0 0 0 0 0 ENERGY: 362400 1752.2229 3286.4632 3481.3630 706.9157 -37.4685 -1069.3996 0.0000 25192.0206 4908.6321 38220.7496 299.8466 33312.1175 38259.0311 299.0355 PRESSURE: 362500 0 0 0 0 0 0 0 0 0 GPRESSURE: 362500 0 0 0 0 0 0 0 0 0 PRESSAVG: 362500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362500 0 0 0 0 0 0 0 0 0 ENERGY: 362500 1741.0912 3298.9049 3494.7880 728.6909 -36.8665 -1096.9585 0.0000 25191.5321 4886.7932 38207.9752 298.5125 33321.1820 38251.6421 297.9205 PRESSURE: 362600 0 0 0 0 0 0 0 0 0 GPRESSURE: 362600 0 0 0 0 0 0 0 0 0 PRESSAVG: 362600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362600 0 0 0 0 0 0 0 0 0 ENERGY: 362600 1722.9286 3308.3662 3473.0129 703.9990 -36.6185 -1055.3664 0.0000 25184.1349 4921.7293 38222.1860 300.6466 33300.4568 38265.9527 296.4217 PRESSURE: 362700 0 0 0 0 0 0 0 0 0 GPRESSURE: 362700 0 0 0 0 0 0 0 0 0 PRESSAVG: 362700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362700 0 0 0 0 0 0 0 0 0 ENERGY: 362700 1775.0788 3220.8578 3496.0028 748.0046 -37.6134 -1126.9255 0.0000 25222.4473 4886.4523 38184.3047 298.4917 33297.8523 38227.5278 298.3240 PRESSURE: 362800 0 0 0 0 0 0 0 0 0 GPRESSURE: 362800 0 0 0 0 0 0 0 0 0 PRESSAVG: 362800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362800 0 0 0 0 0 0 0 0 0 ENERGY: 362800 1782.9899 3274.0697 3456.8632 708.6258 -37.4174 -1085.0959 0.0000 25214.4928 4872.5439 38187.0721 297.6421 33314.5281 38225.1760 296.8064 PRESSURE: 362900 0 0 0 0 0 0 0 0 0 GPRESSURE: 362900 0 0 0 0 0 0 0 0 0 PRESSAVG: 362900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 362900 0 0 0 0 0 0 0 0 0 ENERGY: 362900 1725.6123 3326.5596 3499.1275 702.9403 -37.0861 -1090.1386 0.0000 25193.7181 4896.2969 38217.0300 299.0931 33320.7331 38255.5637 299.0702 PRESSURE: 363000 0 0 0 0 0 0 0 0 0 GPRESSURE: 363000 0 0 0 0 0 0 0 0 0 PRESSAVG: 363000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363000 0 0 0 0 0 0 0 0 0 TIMING: 363000 CPU: 4678.98, 0.0128727/step Wall: 4713.09, 0.0129728/step, 0.500893 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 363000 1808.2474 3392.4716 3461.0890 701.8359 -39.0653 -1123.8352 0.0000 25205.3380 4903.3218 38309.4031 299.5222 33406.0813 38350.4514 299.8162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 363000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 363000 WRITING COORDINATES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 363100 0 0 0 0 0 0 0 0 0 GPRESSURE: 363100 0 0 0 0 0 0 0 0 0 PRESSAVG: 363100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363100 0 0 0 0 0 0 0 0 0 ENERGY: 363100 1783.0973 3295.8620 3444.5455 701.2681 -38.1384 -1086.1048 0.0000 25208.3054 4960.6062 38269.4412 303.0214 33308.8350 38309.2291 301.3699 PRESSURE: 363200 0 0 0 0 0 0 0 0 0 GPRESSURE: 363200 0 0 0 0 0 0 0 0 0 PRESSAVG: 363200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363200 0 0 0 0 0 0 0 0 0 ENERGY: 363200 1817.7348 3298.4080 3504.0809 702.1312 -38.0821 -1140.0631 0.0000 25214.9714 4936.9430 38296.1240 301.5760 33359.1810 38338.7864 300.0469 PRESSURE: 363300 0 0 0 0 0 0 0 0 0 GPRESSURE: 363300 0 0 0 0 0 0 0 0 0 PRESSAVG: 363300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363300 0 0 0 0 0 0 0 0 0 ENERGY: 363300 1815.9376 3302.7614 3478.2916 726.3526 -37.9045 -1058.6368 0.0000 25164.6378 4845.1293 38236.5691 295.9675 33391.4398 38276.5902 299.7107 PRESSURE: 363400 0 0 0 0 0 0 0 0 0 GPRESSURE: 363400 0 0 0 0 0 0 0 0 0 PRESSAVG: 363400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363400 0 0 0 0 0 0 0 0 0 ENERGY: 363400 1792.0841 3316.2318 3453.4167 708.2988 -38.5141 -1135.0784 0.0000 25228.6330 4909.2448 38234.3168 299.8840 33325.0720 38270.2323 298.9984 PRESSURE: 363500 0 0 0 0 0 0 0 0 0 GPRESSURE: 363500 0 0 0 0 0 0 0 0 0 PRESSAVG: 363500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363500 0 0 0 0 0 0 0 0 0 ENERGY: 363500 1750.4942 3378.1774 3478.1166 735.1554 -38.0815 -1128.4175 0.0000 25196.7366 4841.4583 38213.6394 295.7432 33372.1811 38256.7721 299.5202 PRESSURE: 363600 0 0 0 0 0 0 0 0 0 GPRESSURE: 363600 0 0 0 0 0 0 0 0 0 PRESSAVG: 363600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363600 0 0 0 0 0 0 0 0 0 ENERGY: 363600 1763.1820 3377.6487 3448.4318 701.3045 -37.1344 -1087.8009 0.0000 25184.4600 4861.3596 38211.4512 296.9589 33350.0916 38247.1030 297.9488 PRESSURE: 363700 0 0 0 0 0 0 0 0 0 GPRESSURE: 363700 0 0 0 0 0 0 0 0 0 PRESSAVG: 363700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363700 0 0 0 0 0 0 0 0 0 ENERGY: 363700 1802.5954 3373.1752 3454.6803 688.4625 -38.2427 -1095.7734 0.0000 25187.0201 4859.2751 38231.1925 296.8316 33371.9174 38269.6174 299.0080 PRESSURE: 363800 0 0 0 0 0 0 0 0 0 GPRESSURE: 363800 0 0 0 0 0 0 0 0 0 PRESSAVG: 363800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363800 0 0 0 0 0 0 0 0 0 ENERGY: 363800 1742.1354 3328.4052 3503.9769 704.1330 -38.3619 -1130.9201 0.0000 25194.0038 4887.6573 38191.0298 298.5653 33303.3724 38234.2425 299.0535 PRESSURE: 363900 0 0 0 0 0 0 0 0 0 GPRESSURE: 363900 0 0 0 0 0 0 0 0 0 PRESSAVG: 363900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 363900 0 0 0 0 0 0 0 0 0 ENERGY: 363900 1743.0745 3278.6303 3493.9953 727.8803 -38.6381 -1098.6112 0.0000 25201.3003 4891.1997 38198.8310 298.7817 33307.6313 38237.2692 297.9111 PRESSURE: 364000 0 0 0 0 0 0 0 0 0 GPRESSURE: 364000 0 0 0 0 0 0 0 0 0 PRESSAVG: 364000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364000 0 0 0 0 0 0 0 0 0 TIMING: 364000 CPU: 4691.86, 0.0128823/step Wall: 4726.07, 0.0129864/step, 0.497811 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 364000 1786.0016 3357.1815 3473.7512 695.0275 -37.7474 -1078.0391 0.0000 25163.3752 4837.7515 38197.3020 295.5168 33359.5505 38236.2736 297.5140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 364000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 364000 WRITING COORDINATES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 364100 0 0 0 0 0 0 0 0 0 GPRESSURE: 364100 0 0 0 0 0 0 0 0 0 PRESSAVG: 364100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364100 0 0 0 0 0 0 0 0 0 ENERGY: 364100 1741.3223 3231.2339 3461.3406 733.0963 -36.7844 -1050.4694 0.0000 25166.9752 4883.8510 38130.5655 298.3328 33246.7145 38170.9983 296.6785 PRESSURE: 364200 0 0 0 0 0 0 0 0 0 GPRESSURE: 364200 0 0 0 0 0 0 0 0 0 PRESSAVG: 364200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364200 0 0 0 0 0 0 0 0 0 ENERGY: 364200 1733.2547 3322.3364 3446.2751 709.2950 -36.7069 -1068.4556 0.0000 25186.9884 4889.1217 38182.1089 298.6548 33292.9871 38226.5349 297.3413 LDB: ============= START OF LOAD BALANCING ============== 4730.04 LDB: ============== END OF LOAD BALANCING =============== 4730.04 LDB: =============== DONE WITH MIGRATION ================ 4730.04 PRESSURE: 364300 0 0 0 0 0 0 0 0 0 GPRESSURE: 364300 0 0 0 0 0 0 0 0 0 PRESSAVG: 364300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364300 0 0 0 0 0 0 0 0 0 ENERGY: 364300 1784.5738 3278.9055 3494.8478 722.9810 -37.3423 -1088.0661 0.0000 25182.6221 4903.5167 38242.0383 299.5341 33338.5217 38279.9580 299.4442 LDB: ============= START OF LOAD BALANCING ============== 4731.36 LDB: ============== END OF LOAD BALANCING =============== 4731.36 LDB: =============== DONE WITH MIGRATION ================ 4731.36 PRESSURE: 364400 0 0 0 0 0 0 0 0 0 GPRESSURE: 364400 0 0 0 0 0 0 0 0 0 PRESSAVG: 364400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364400 0 0 0 0 0 0 0 0 0 ENERGY: 364400 1795.3504 3322.5592 3475.9998 755.9313 -37.8521 -1088.8872 0.0000 25180.3435 4866.6741 38270.1191 297.2835 33403.4451 38307.2925 298.2351 PRESSURE: 364500 0 0 0 0 0 0 0 0 0 GPRESSURE: 364500 0 0 0 0 0 0 0 0 0 PRESSAVG: 364500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364500 0 0 0 0 0 0 0 0 0 ENERGY: 364500 1759.8217 3357.9969 3480.3110 725.7350 -37.5413 -1130.0590 0.0000 25204.0732 4906.4038 38266.7413 299.7105 33360.3375 38308.8758 300.4658 PRESSURE: 364600 0 0 0 0 0 0 0 0 0 GPRESSURE: 364600 0 0 0 0 0 0 0 0 0 PRESSAVG: 364600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364600 0 0 0 0 0 0 0 0 0 ENERGY: 364600 1792.1876 3292.8570 3512.6531 732.4628 -37.5487 -1091.7568 0.0000 25185.5767 4871.5245 38257.9562 297.5798 33386.4317 38296.2529 299.4964 PRESSURE: 364700 0 0 0 0 0 0 0 0 0 GPRESSURE: 364700 0 0 0 0 0 0 0 0 0 PRESSAVG: 364700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364700 0 0 0 0 0 0 0 0 0 ENERGY: 364700 1744.7212 3292.7880 3492.4702 746.6106 -38.5714 -1050.4197 0.0000 25176.8092 4897.6252 38262.0333 299.1742 33364.4082 38301.8152 297.7614 PRESSURE: 364800 0 0 0 0 0 0 0 0 0 GPRESSURE: 364800 0 0 0 0 0 0 0 0 0 PRESSAVG: 364800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364800 0 0 0 0 0 0 0 0 0 ENERGY: 364800 1795.5594 3399.9277 3508.5824 685.8163 -37.9334 -1133.3512 0.0000 25189.3394 4900.6177 38308.5583 299.3570 33407.9406 38345.0002 299.8257 PRESSURE: 364900 0 0 0 0 0 0 0 0 0 GPRESSURE: 364900 0 0 0 0 0 0 0 0 0 PRESSAVG: 364900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 364900 0 0 0 0 0 0 0 0 0 ENERGY: 364900 1761.2764 3403.3655 3469.5546 671.3689 -37.2388 -1071.2978 0.0000 25196.8393 4936.5308 38330.3991 301.5508 33393.8682 38366.9394 301.2228 PRESSURE: 365000 0 0 0 0 0 0 0 0 0 GPRESSURE: 365000 0 0 0 0 0 0 0 0 0 PRESSAVG: 365000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365000 0 0 0 0 0 0 0 0 0 TIMING: 365000 CPU: 4704.74, 0.0128851/step Wall: 4739.05, 0.0129826/step, 0.49406 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 365000 1754.1473 3364.8072 3474.0940 701.9183 -37.7586 -1120.2008 0.0000 25205.8532 4871.4190 38214.2795 297.5734 33342.8606 38256.6576 300.7003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 365100 0 0 0 0 0 0 0 0 0 GPRESSURE: 365100 0 0 0 0 0 0 0 0 0 PRESSAVG: 365100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365100 0 0 0 0 0 0 0 0 0 ENERGY: 365100 1787.3818 3336.3107 3463.5837 727.3620 -37.9562 -1112.2560 0.0000 25207.6989 4770.5149 38142.6398 291.4096 33372.1248 38179.3568 297.8690 PRESSURE: 365200 0 0 0 0 0 0 0 0 0 GPRESSURE: 365200 0 0 0 0 0 0 0 0 0 PRESSAVG: 365200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365200 0 0 0 0 0 0 0 0 0 ENERGY: 365200 1721.7141 3266.5258 3444.7808 743.8322 -37.2797 -1084.6925 0.0000 25191.4348 4850.4803 38096.7959 296.2943 33246.3156 38135.0231 295.7489 PRESSURE: 365300 0 0 0 0 0 0 0 0 0 GPRESSURE: 365300 0 0 0 0 0 0 0 0 0 PRESSAVG: 365300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365300 0 0 0 0 0 0 0 0 0 ENERGY: 365300 1728.6780 3311.5565 3505.3698 726.2125 -37.9774 -1087.6125 0.0000 25212.3399 4836.2953 38194.8620 295.4278 33358.5668 38232.7384 296.0722 PRESSURE: 365400 0 0 0 0 0 0 0 0 0 GPRESSURE: 365400 0 0 0 0 0 0 0 0 0 PRESSAVG: 365400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365400 0 0 0 0 0 0 0 0 0 ENERGY: 365400 1741.9306 3378.9577 3435.5759 700.5660 -38.6275 -1086.7080 0.0000 25196.9174 4913.3571 38241.9691 300.1352 33328.6121 38278.0562 297.4750 PRESSURE: 365500 0 0 0 0 0 0 0 0 0 GPRESSURE: 365500 0 0 0 0 0 0 0 0 0 PRESSAVG: 365500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365500 0 0 0 0 0 0 0 0 0 ENERGY: 365500 1755.2946 3301.3378 3496.9551 716.5844 -38.0353 -1108.4404 0.0000 25187.0493 4911.5992 38222.3446 300.0278 33310.7455 38261.3272 298.6085 PRESSURE: 365600 0 0 0 0 0 0 0 0 0 GPRESSURE: 365600 0 0 0 0 0 0 0 0 0 PRESSAVG: 365600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365600 0 0 0 0 0 0 0 0 0 ENERGY: 365600 1730.3994 3332.1996 3470.0048 713.5457 -37.8018 -1135.1215 0.0000 25193.5206 4912.2610 38179.0078 300.0682 33266.7469 38217.1993 297.9580 PRESSURE: 365700 0 0 0 0 0 0 0 0 0 GPRESSURE: 365700 0 0 0 0 0 0 0 0 0 PRESSAVG: 365700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365700 0 0 0 0 0 0 0 0 0 ENERGY: 365700 1791.6408 3316.9526 3463.1470 706.4378 -37.1322 -1104.8061 0.0000 25190.8689 4867.3600 38194.4687 297.3254 33327.1088 38233.8335 296.1642 PRESSURE: 365800 0 0 0 0 0 0 0 0 0 GPRESSURE: 365800 0 0 0 0 0 0 0 0 0 PRESSAVG: 365800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365800 0 0 0 0 0 0 0 0 0 ENERGY: 365800 1696.5127 3311.8560 3527.5555 721.4137 -37.9125 -1097.7001 0.0000 25174.1790 4877.0003 38172.9045 297.9143 33295.9042 38211.2440 297.2438 PRESSURE: 365900 0 0 0 0 0 0 0 0 0 GPRESSURE: 365900 0 0 0 0 0 0 0 0 0 PRESSAVG: 365900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 365900 0 0 0 0 0 0 0 0 0 ENERGY: 365900 1707.8997 3280.6403 3478.9576 744.7310 -38.1265 -1037.1125 0.0000 25164.6601 4834.6451 38136.2950 295.3270 33301.6499 38176.4694 296.5538 PRESSURE: 366000 0 0 0 0 0 0 0 0 0 GPRESSURE: 366000 0 0 0 0 0 0 0 0 0 PRESSAVG: 366000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366000 0 0 0 0 0 0 0 0 0 TIMING: 366000 CPU: 4717.6, 0.0128546/step Wall: 4752, 0.0129494/step, 0.489198 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 366000 1734.6459 3347.9974 3488.6454 701.6012 -37.4152 -1121.0130 0.0000 25205.0289 4773.3182 38092.8088 291.5808 33319.4906 38130.7682 295.0612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 366000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 366000 WRITING COORDINATES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366100 0 0 0 0 0 0 0 0 0 GPRESSURE: 366100 0 0 0 0 0 0 0 0 0 PRESSAVG: 366100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366100 0 0 0 0 0 0 0 0 0 ENERGY: 366100 1715.5699 3273.5699 3469.2792 703.7546 -39.0549 -1059.5002 0.0000 25182.0197 4794.6978 38040.3359 292.8868 33245.6382 38077.1883 292.7611 PRESSURE: 366200 0 0 0 0 0 0 0 0 0 GPRESSURE: 366200 0 0 0 0 0 0 0 0 0 PRESSAVG: 366200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366200 0 0 0 0 0 0 0 0 0 ENERGY: 366200 1668.4633 3327.7039 3504.4130 709.5919 -39.1188 -1111.2610 0.0000 25201.8538 4775.7742 38037.4205 291.7309 33261.6462 38077.3863 291.9740 PRESSURE: 366300 0 0 0 0 0 0 0 0 0 GPRESSURE: 366300 0 0 0 0 0 0 0 0 0 PRESSAVG: 366300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366300 0 0 0 0 0 0 0 0 0 ENERGY: 366300 1694.2915 3340.7982 3491.1983 692.4513 -36.6843 -1070.2385 0.0000 25174.8008 4819.1485 38105.7658 294.3804 33286.6173 38147.6451 293.3367 PRESSURE: 366400 0 0 0 0 0 0 0 0 0 GPRESSURE: 366400 0 0 0 0 0 0 0 0 0 PRESSAVG: 366400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366400 0 0 0 0 0 0 0 0 0 ENERGY: 366400 1718.0804 3295.1919 3486.7659 703.9434 -37.3535 -1077.9622 0.0000 25167.1892 4836.3452 38092.2003 295.4309 33255.8552 38131.7414 294.8875 PRESSURE: 366500 0 0 0 0 0 0 0 0 0 GPRESSURE: 366500 0 0 0 0 0 0 0 0 0 PRESSAVG: 366500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366500 0 0 0 0 0 0 0 0 0 ENERGY: 366500 1780.5036 3308.3471 3505.3781 709.8679 -38.1151 -1100.2486 0.0000 25178.1667 4787.4110 38131.3106 292.4417 33343.8995 38170.1202 294.3989 PRESSURE: 366600 0 0 0 0 0 0 0 0 0 GPRESSURE: 366600 0 0 0 0 0 0 0 0 0 PRESSAVG: 366600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366600 0 0 0 0 0 0 0 0 0 ENERGY: 366600 1753.5843 3272.6027 3514.5806 705.4541 -38.0954 -1089.6583 0.0000 25187.9939 4781.1645 38087.6264 292.0601 33306.4620 38122.9738 293.1244 PRESSURE: 366700 0 0 0 0 0 0 0 0 0 GPRESSURE: 366700 0 0 0 0 0 0 0 0 0 PRESSAVG: 366700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366700 0 0 0 0 0 0 0 0 0 ENERGY: 366700 1699.5409 3273.7136 3471.6536 724.3761 -37.7747 -1093.2488 0.0000 25205.5872 4876.6975 38120.5455 297.8958 33243.8480 38159.2838 294.8274 PRESSURE: 366800 0 0 0 0 0 0 0 0 0 GPRESSURE: 366800 0 0 0 0 0 0 0 0 0 PRESSAVG: 366800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366800 0 0 0 0 0 0 0 0 0 ENERGY: 366800 1799.4523 3262.6432 3503.0325 731.0580 -36.7059 -1080.3628 0.0000 25194.4410 4802.1470 38175.7053 293.3419 33373.5583 38210.7670 297.1155 PRESSURE: 366900 0 0 0 0 0 0 0 0 0 GPRESSURE: 366900 0 0 0 0 0 0 0 0 0 PRESSAVG: 366900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 366900 0 0 0 0 0 0 0 0 0 ENERGY: 366900 1783.3355 3284.8523 3454.9347 712.0919 -36.4734 -1095.0643 0.0000 25215.8093 4855.0704 38174.5563 296.5747 33319.4859 38212.6116 295.8778 PRESSURE: 367000 0 0 0 0 0 0 0 0 0 GPRESSURE: 367000 0 0 0 0 0 0 0 0 0 PRESSAVG: 367000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367000 0 0 0 0 0 0 0 0 0 TIMING: 367000 CPU: 4730.46, 0.01286/step Wall: 4764.96, 0.0129578/step, 0.485917 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 367000 1735.8331 3300.2867 3527.7406 698.1439 -37.3182 -1119.7383 0.0000 25190.9021 4873.2094 38169.0593 297.6828 33295.8498 38208.2274 296.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 367000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 367000 WRITING COORDINATES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 367100 0 0 0 0 0 0 0 0 0 GPRESSURE: 367100 0 0 0 0 0 0 0 0 0 PRESSAVG: 367100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367100 0 0 0 0 0 0 0 0 0 ENERGY: 367100 1767.4599 3288.0935 3494.2630 750.7381 -36.2961 -1140.2081 0.0000 25203.4045 4847.8448 38175.2996 296.1333 33327.4548 38211.0232 297.2269 PRESSURE: 367200 0 0 0 0 0 0 0 0 0 GPRESSURE: 367200 0 0 0 0 0 0 0 0 0 PRESSAVG: 367200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367200 0 0 0 0 0 0 0 0 0 ENERGY: 367200 1770.4507 3374.8911 3453.2987 708.8409 -37.6210 -1065.8644 0.0000 25186.0653 4821.5632 38211.6243 294.5279 33390.0612 38249.6989 297.3117 PRESSURE: 367300 0 0 0 0 0 0 0 0 0 GPRESSURE: 367300 0 0 0 0 0 0 0 0 0 PRESSAVG: 367300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367300 0 0 0 0 0 0 0 0 0 ENERGY: 367300 1692.8486 3387.8655 3492.1650 738.4161 -37.8465 -1058.3480 0.0000 25177.9166 4877.1794 38270.1967 297.9253 33393.0173 38313.3504 298.2221 PRESSURE: 367400 0 0 0 0 0 0 0 0 0 GPRESSURE: 367400 0 0 0 0 0 0 0 0 0 PRESSAVG: 367400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367400 0 0 0 0 0 0 0 0 0 ENERGY: 367400 1774.1950 3388.4747 3488.5109 710.2777 -38.6434 -1162.2512 0.0000 25215.9574 4893.6070 38270.1280 298.9288 33376.5210 38307.1356 298.7876 PRESSURE: 367500 0 0 0 0 0 0 0 0 0 GPRESSURE: 367500 0 0 0 0 0 0 0 0 0 PRESSAVG: 367500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367500 0 0 0 0 0 0 0 0 0 ENERGY: 367500 1765.1401 3367.7076 3486.2792 726.6890 -38.1296 -1108.8745 0.0000 25208.9902 4882.9974 38290.7994 298.2807 33407.8020 38330.3437 299.9539 PRESSURE: 367600 0 0 0 0 0 0 0 0 0 GPRESSURE: 367600 0 0 0 0 0 0 0 0 0 PRESSAVG: 367600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367600 0 0 0 0 0 0 0 0 0 ENERGY: 367600 1685.5579 3397.3889 3460.0291 697.7265 -38.2967 -1085.9644 0.0000 25211.1344 4974.7666 38302.3422 303.8864 33327.5756 38345.2851 300.6938 PRESSURE: 367700 0 0 0 0 0 0 0 0 0 GPRESSURE: 367700 0 0 0 0 0 0 0 0 0 PRESSAVG: 367700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367700 0 0 0 0 0 0 0 0 0 ENERGY: 367700 1717.7189 3354.0096 3469.2988 712.5416 -37.5765 -1067.7332 0.0000 25176.6086 4945.9359 38270.8037 302.1253 33324.8678 38307.3931 300.8048 PRESSURE: 367800 0 0 0 0 0 0 0 0 0 GPRESSURE: 367800 0 0 0 0 0 0 0 0 0 PRESSAVG: 367800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367800 0 0 0 0 0 0 0 0 0 ENERGY: 367800 1757.4367 3356.8634 3478.9162 730.3222 -35.8599 -1124.9895 0.0000 25220.2652 4879.5420 38262.4964 298.0696 33382.9544 38301.7459 299.9043 PRESSURE: 367900 0 0 0 0 0 0 0 0 0 GPRESSURE: 367900 0 0 0 0 0 0 0 0 0 PRESSAVG: 367900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 367900 0 0 0 0 0 0 0 0 0 ENERGY: 367900 1714.2931 3324.0051 3479.3780 728.1658 -36.5343 -1094.8045 0.0000 25213.8146 4923.2270 38251.5447 300.7381 33328.3178 38296.0263 299.4696 PRESSURE: 368000 0 0 0 0 0 0 0 0 0 GPRESSURE: 368000 0 0 0 0 0 0 0 0 0 PRESSAVG: 368000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368000 0 0 0 0 0 0 0 0 0 TIMING: 368000 CPU: 4743.33, 0.012874/step Wall: 4777.93, 0.01297/step, 0.482771 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 368000 1774.9189 3338.1218 3498.7286 730.0571 -36.4368 -1116.3419 0.0000 25211.6649 4848.3476 38249.0603 296.1641 33400.7127 38289.8038 297.9135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 368000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 368000 WRITING COORDINATES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 368100 0 0 0 0 0 0 0 0 0 GPRESSURE: 368100 0 0 0 0 0 0 0 0 0 PRESSAVG: 368100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368100 0 0 0 0 0 0 0 0 0 ENERGY: 368100 1778.1759 3293.8869 3492.3799 696.2643 -37.9730 -1109.4892 0.0000 25202.7732 4857.1048 38173.1229 296.6990 33316.0181 38210.7981 297.7744 PRESSURE: 368200 0 0 0 0 0 0 0 0 0 GPRESSURE: 368200 0 0 0 0 0 0 0 0 0 PRESSAVG: 368200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368200 0 0 0 0 0 0 0 0 0 ENERGY: 368200 1712.3482 3364.5658 3451.5669 706.3076 -37.3351 -1085.5025 0.0000 25225.7145 4775.3214 38112.9868 291.7032 33337.6654 38150.7808 294.5166 LDB: ============= START OF LOAD BALANCING ============== 4781.9 LDB: ============== END OF LOAD BALANCING =============== 4781.9 LDB: =============== DONE WITH MIGRATION ================ 4781.9 PRESSURE: 368300 0 0 0 0 0 0 0 0 0 GPRESSURE: 368300 0 0 0 0 0 0 0 0 0 PRESSAVG: 368300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368300 0 0 0 0 0 0 0 0 0 ENERGY: 368300 1744.2036 3343.5699 3491.5910 709.1697 -37.4928 -1098.9816 0.0000 25198.9357 4804.4163 38155.4118 293.4805 33350.9955 38191.1770 294.8662 LDB: ============= START OF LOAD BALANCING ============== 4783.22 LDB: ============== END OF LOAD BALANCING =============== 4783.22 LDB: =============== DONE WITH MIGRATION ================ 4783.22 PRESSURE: 368400 0 0 0 0 0 0 0 0 0 GPRESSURE: 368400 0 0 0 0 0 0 0 0 0 PRESSAVG: 368400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368400 0 0 0 0 0 0 0 0 0 ENERGY: 368400 1755.7538 3322.3065 3474.5867 740.0053 -38.5902 -1128.1373 0.0000 25202.7761 4891.7028 38220.4038 298.8124 33328.7009 38265.3182 297.1593 PRESSURE: 368500 0 0 0 0 0 0 0 0 0 GPRESSURE: 368500 0 0 0 0 0 0 0 0 0 PRESSAVG: 368500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368500 0 0 0 0 0 0 0 0 0 ENERGY: 368500 1720.4155 3357.8469 3470.3649 706.0983 -39.5897 -1093.9525 0.0000 25193.7641 4826.0850 38141.0325 294.8041 33314.9475 38181.7116 296.9481 PRESSURE: 368600 0 0 0 0 0 0 0 0 0 GPRESSURE: 368600 0 0 0 0 0 0 0 0 0 PRESSAVG: 368600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368600 0 0 0 0 0 0 0 0 0 ENERGY: 368600 1753.9034 3367.0771 3440.9441 717.2229 -39.5950 -1065.0837 0.0000 25198.9875 4785.0696 38158.5258 292.2987 33373.4562 38191.8163 295.4938 PRESSURE: 368700 0 0 0 0 0 0 0 0 0 GPRESSURE: 368700 0 0 0 0 0 0 0 0 0 PRESSAVG: 368700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368700 0 0 0 0 0 0 0 0 0 ENERGY: 368700 1803.6072 3317.1880 3476.4463 710.8906 -38.4995 -1064.5630 0.0000 25191.0124 4755.5981 38151.6803 290.4984 33396.0822 38191.1090 295.2611 PRESSURE: 368800 0 0 0 0 0 0 0 0 0 GPRESSURE: 368800 0 0 0 0 0 0 0 0 0 PRESSAVG: 368800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368800 0 0 0 0 0 0 0 0 0 ENERGY: 368800 1766.5426 3362.0789 3443.4174 717.9432 -39.2365 -1102.0464 0.0000 25211.7655 4902.6216 38263.0864 299.4794 33360.4648 38305.5039 298.2953 PRESSURE: 368900 0 0 0 0 0 0 0 0 0 GPRESSURE: 368900 0 0 0 0 0 0 0 0 0 PRESSAVG: 368900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 368900 0 0 0 0 0 0 0 0 0 ENERGY: 368900 1794.7426 3315.4536 3469.0036 707.6048 -39.0098 -1079.6575 0.0000 25213.7856 4904.9819 38286.9046 299.6236 33381.9227 38321.8627 298.8401 PRESSURE: 369000 0 0 0 0 0 0 0 0 0 GPRESSURE: 369000 0 0 0 0 0 0 0 0 0 PRESSAVG: 369000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369000 0 0 0 0 0 0 0 0 0 TIMING: 369000 CPU: 4756.22, 0.0128837/step Wall: 4790.91, 0.0129808/step, 0.47957 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 369000 1777.2083 3295.3142 3493.7342 722.6055 -38.3832 -1068.4140 0.0000 25162.8983 4879.1716 38224.1349 298.0470 33344.9633 38264.1073 300.5834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 369000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 369000 WRITING COORDINATES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 369100 0 0 0 0 0 0 0 0 0 GPRESSURE: 369100 0 0 0 0 0 0 0 0 0 PRESSAVG: 369100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369100 0 0 0 0 0 0 0 0 0 ENERGY: 369100 1768.6151 3280.2993 3474.3413 720.0734 -38.3209 -1106.6354 0.0000 25181.0758 4928.5049 38207.9534 301.0605 33279.4485 38248.7684 297.6445 PRESSURE: 369200 0 0 0 0 0 0 0 0 0 GPRESSURE: 369200 0 0 0 0 0 0 0 0 0 PRESSAVG: 369200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369200 0 0 0 0 0 0 0 0 0 ENERGY: 369200 1737.1579 3357.9549 3467.9020 689.9513 -37.7593 -1065.6439 0.0000 25172.5633 4869.8893 38192.0153 297.4799 33322.1261 38235.6849 298.1829 PRESSURE: 369300 0 0 0 0 0 0 0 0 0 GPRESSURE: 369300 0 0 0 0 0 0 0 0 0 PRESSAVG: 369300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369300 0 0 0 0 0 0 0 0 0 ENERGY: 369300 1755.1164 3310.1216 3472.7327 714.0898 -38.4828 -1113.6631 0.0000 25202.4552 4798.6333 38101.0030 293.1272 33302.3697 38139.8847 296.8321 PRESSURE: 369400 0 0 0 0 0 0 0 0 0 GPRESSURE: 369400 0 0 0 0 0 0 0 0 0 PRESSAVG: 369400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369400 0 0 0 0 0 0 0 0 0 ENERGY: 369400 1719.6455 3280.4784 3461.9748 712.2314 -38.2914 -1034.8645 0.0000 25172.1674 4940.9204 38214.2620 301.8189 33273.3416 38259.9207 296.9996 PRESSURE: 369500 0 0 0 0 0 0 0 0 0 GPRESSURE: 369500 0 0 0 0 0 0 0 0 0 PRESSAVG: 369500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369500 0 0 0 0 0 0 0 0 0 ENERGY: 369500 1678.3292 3359.7202 3472.7045 727.8858 -36.1848 -1118.0804 0.0000 25201.4229 4899.0684 38184.8659 299.2624 33285.7975 38226.5917 297.9908 PRESSURE: 369600 0 0 0 0 0 0 0 0 0 GPRESSURE: 369600 0 0 0 0 0 0 0 0 0 PRESSAVG: 369600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369600 0 0 0 0 0 0 0 0 0 ENERGY: 369600 1747.0840 3318.9697 3482.6911 714.5593 -37.8208 -1093.8697 0.0000 25198.0205 4846.8610 38176.4952 296.0732 33329.6342 38215.6995 298.4549 PRESSURE: 369700 0 0 0 0 0 0 0 0 0 GPRESSURE: 369700 0 0 0 0 0 0 0 0 0 PRESSAVG: 369700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369700 0 0 0 0 0 0 0 0 0 ENERGY: 369700 1758.8207 3288.6769 3493.6422 721.0984 -37.8429 -1059.8708 0.0000 25191.1713 4890.5816 38246.2773 298.7439 33355.6958 38289.0335 297.6666 PRESSURE: 369800 0 0 0 0 0 0 0 0 0 GPRESSURE: 369800 0 0 0 0 0 0 0 0 0 PRESSAVG: 369800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369800 0 0 0 0 0 0 0 0 0 ENERGY: 369800 1768.9704 3340.6948 3493.9077 722.2970 -37.4019 -1108.0982 0.0000 25200.8338 4851.3863 38232.5899 296.3497 33381.2036 38272.6852 297.7734 PRESSURE: 369900 0 0 0 0 0 0 0 0 0 GPRESSURE: 369900 0 0 0 0 0 0 0 0 0 PRESSAVG: 369900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 369900 0 0 0 0 0 0 0 0 0 ENERGY: 369900 1736.5873 3353.8303 3470.0081 674.6347 -37.0528 -1059.0883 0.0000 25192.5502 4880.6840 38212.1536 298.1393 33331.4696 38250.8057 297.5417 PRESSURE: 370000 0 0 0 0 0 0 0 0 0 GPRESSURE: 370000 0 0 0 0 0 0 0 0 0 PRESSAVG: 370000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370000 0 0 0 0 0 0 0 0 0 TIMING: 370000 CPU: 4769.09, 0.0128711/step Wall: 4803.88, 0.0129695/step, 0.475549 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370000 1750.6463 3326.3497 3468.0466 681.2901 -37.5522 -1111.9947 0.0000 25207.7801 4856.9490 38141.5150 296.6895 33284.5660 38175.6714 296.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 370100 0 0 0 0 0 0 0 0 0 GPRESSURE: 370100 0 0 0 0 0 0 0 0 0 PRESSAVG: 370100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370100 0 0 0 0 0 0 0 0 0 ENERGY: 370100 1809.5105 3320.9167 3482.8902 681.3624 -37.4629 -1093.9530 0.0000 25203.7732 4866.2271 38233.2642 297.2562 33367.0371 38271.8004 296.0320 PRESSURE: 370200 0 0 0 0 0 0 0 0 0 GPRESSURE: 370200 0 0 0 0 0 0 0 0 0 PRESSAVG: 370200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370200 0 0 0 0 0 0 0 0 0 ENERGY: 370200 1760.3977 3356.1613 3504.3559 702.7642 -36.8383 -1091.0416 0.0000 25223.7463 4905.2851 38324.8307 299.6421 33419.5456 38360.3878 300.5302 PRESSURE: 370300 0 0 0 0 0 0 0 0 0 GPRESSURE: 370300 0 0 0 0 0 0 0 0 0 PRESSAVG: 370300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370300 0 0 0 0 0 0 0 0 0 ENERGY: 370300 1764.0469 3389.4531 3442.5321 712.4696 -36.7654 -1081.0675 0.0000 25235.6207 4948.6713 38374.9609 302.2924 33426.2896 38413.7983 301.6988 PRESSURE: 370400 0 0 0 0 0 0 0 0 0 GPRESSURE: 370400 0 0 0 0 0 0 0 0 0 PRESSAVG: 370400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370400 0 0 0 0 0 0 0 0 0 ENERGY: 370400 1826.4104 3345.3163 3483.1035 715.4642 -37.2296 -1146.6023 0.0000 25248.2955 4896.4301 38331.1880 299.1012 33434.7579 38373.8306 302.7357 PRESSURE: 370500 0 0 0 0 0 0 0 0 0 GPRESSURE: 370500 0 0 0 0 0 0 0 0 0 PRESSAVG: 370500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370500 0 0 0 0 0 0 0 0 0 ENERGY: 370500 1773.8114 3363.4060 3460.1126 734.4651 -36.6049 -1107.0893 0.0000 25231.7448 4988.3407 38408.1863 304.7156 33419.8456 38448.3791 302.9851 PRESSURE: 370600 0 0 0 0 0 0 0 0 0 GPRESSURE: 370600 0 0 0 0 0 0 0 0 0 PRESSAVG: 370600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370600 0 0 0 0 0 0 0 0 0 ENERGY: 370600 1716.5881 3364.4520 3487.5128 691.7373 -36.6923 -1074.8398 0.0000 25201.1560 4949.8004 38299.7145 302.3614 33349.9141 38337.0201 302.3922 PRESSURE: 370700 0 0 0 0 0 0 0 0 0 GPRESSURE: 370700 0 0 0 0 0 0 0 0 0 PRESSAVG: 370700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370700 0 0 0 0 0 0 0 0 0 ENERGY: 370700 1794.5942 3396.1424 3454.9816 718.3750 -37.1609 -1111.8460 0.0000 25219.6619 4886.8602 38321.6083 298.5166 33434.7482 38362.4366 300.8643 PRESSURE: 370800 0 0 0 0 0 0 0 0 0 GPRESSURE: 370800 0 0 0 0 0 0 0 0 0 PRESSAVG: 370800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370800 0 0 0 0 0 0 0 0 0 ENERGY: 370800 1754.9745 3277.2305 3475.7227 759.1757 -36.0032 -1084.7982 0.0000 25196.0969 4912.1754 38254.5743 300.0630 33342.3989 38296.9145 298.9709 PRESSURE: 370900 0 0 0 0 0 0 0 0 0 GPRESSURE: 370900 0 0 0 0 0 0 0 0 0 PRESSAVG: 370900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 370900 0 0 0 0 0 0 0 0 0 ENERGY: 370900 1771.9599 3391.0413 3464.8559 687.3860 -36.1997 -1138.4250 0.0000 25205.6112 4888.6014 38234.8311 298.6230 33346.2298 38275.4458 299.1008 PRESSURE: 371000 0 0 0 0 0 0 0 0 0 GPRESSURE: 371000 0 0 0 0 0 0 0 0 0 PRESSAVG: 371000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371000 0 0 0 0 0 0 0 0 0 TIMING: 371000 CPU: 4781.96, 0.0128716/step Wall: 4816.85, 0.0129651/step, 0.471785 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 371000 1775.8037 3344.4133 3432.1322 711.7906 -35.9105 -1097.7212 0.0000 25198.3582 4931.6216 38260.4879 301.2509 33328.8663 38301.7355 300.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 371000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 371000 WRITING COORDINATES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371100 0 0 0 0 0 0 0 0 0 GPRESSURE: 371100 0 0 0 0 0 0 0 0 0 PRESSAVG: 371100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371100 0 0 0 0 0 0 0 0 0 ENERGY: 371100 1825.5620 3291.6926 3458.4235 711.6325 -36.4433 -1136.1170 0.0000 25209.6350 4951.5370 38275.9221 302.4674 33324.3851 38317.4057 299.7103 PRESSURE: 371200 0 0 0 0 0 0 0 0 0 GPRESSURE: 371200 0 0 0 0 0 0 0 0 0 PRESSAVG: 371200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371200 0 0 0 0 0 0 0 0 0 ENERGY: 371200 1775.3136 3296.1544 3502.3959 701.6718 -36.4343 -1121.9780 0.0000 25198.5631 4881.3479 38197.0344 298.1799 33315.6865 38235.8730 298.5618 PRESSURE: 371300 0 0 0 0 0 0 0 0 0 GPRESSURE: 371300 0 0 0 0 0 0 0 0 0 PRESSAVG: 371300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371300 0 0 0 0 0 0 0 0 0 ENERGY: 371300 1752.2744 3326.1828 3490.3206 673.3509 -35.4114 -1036.7539 0.0000 25168.2558 4927.0478 38265.2670 300.9715 33338.2192 38306.4483 298.0037 PRESSURE: 371400 0 0 0 0 0 0 0 0 0 GPRESSURE: 371400 0 0 0 0 0 0 0 0 0 PRESSAVG: 371400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371400 0 0 0 0 0 0 0 0 0 ENERGY: 371400 1786.1407 3348.4945 3476.0830 708.7284 -34.7068 -1125.9018 0.0000 25206.0782 4893.6760 38258.5922 298.9330 33364.9162 38295.3666 299.9983 PRESSURE: 371500 0 0 0 0 0 0 0 0 0 GPRESSURE: 371500 0 0 0 0 0 0 0 0 0 PRESSAVG: 371500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371500 0 0 0 0 0 0 0 0 0 ENERGY: 371500 1757.9938 3333.4136 3482.3215 711.7150 -34.7034 -1129.2367 0.0000 25203.0465 4938.5630 38263.1132 301.6749 33324.5502 38306.4494 300.9918 PRESSURE: 371600 0 0 0 0 0 0 0 0 0 GPRESSURE: 371600 0 0 0 0 0 0 0 0 0 PRESSAVG: 371600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371600 0 0 0 0 0 0 0 0 0 ENERGY: 371600 1787.1828 3324.3730 3449.6232 693.4703 -36.1409 -1060.0236 0.0000 25173.0417 4837.5292 38169.0557 295.5032 33331.5264 38209.4705 298.5434 PRESSURE: 371700 0 0 0 0 0 0 0 0 0 GPRESSURE: 371700 0 0 0 0 0 0 0 0 0 PRESSAVG: 371700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371700 0 0 0 0 0 0 0 0 0 ENERGY: 371700 1765.1414 3314.3938 3474.6739 703.2432 -37.3819 -1110.3535 0.0000 25193.9319 4968.7367 38272.3855 303.5181 33303.6487 38312.1444 297.7483 PRESSURE: 371800 0 0 0 0 0 0 0 0 0 GPRESSURE: 371800 0 0 0 0 0 0 0 0 0 PRESSAVG: 371800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371800 0 0 0 0 0 0 0 0 0 ENERGY: 371800 1761.8584 3360.2974 3463.8553 737.9880 -37.5137 -1078.3212 0.0000 25168.8525 4945.6261 38322.6429 302.1064 33377.0168 38362.9037 301.7468 PRESSURE: 371900 0 0 0 0 0 0 0 0 0 GPRESSURE: 371900 0 0 0 0 0 0 0 0 0 PRESSAVG: 371900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 371900 0 0 0 0 0 0 0 0 0 ENERGY: 371900 1748.9197 3419.5335 3534.9324 714.2168 -38.6811 -1096.5975 0.0000 25188.9453 4894.7394 38366.0086 298.9979 33471.2692 38404.3540 302.1560 PRESSURE: 372000 0 0 0 0 0 0 0 0 0 GPRESSURE: 372000 0 0 0 0 0 0 0 0 0 PRESSAVG: 372000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372000 0 0 0 0 0 0 0 0 0 TIMING: 372000 CPU: 4794.84, 0.0128779/step Wall: 4829.82, 0.0129763/step, 0.468589 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 372000 1811.5447 3292.1202 3523.4113 712.5684 -37.7915 -1094.1595 0.0000 25211.2408 4967.7747 38386.7091 303.4593 33418.9344 38429.7894 302.4280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 372000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 372000 WRITING COORDINATES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 372100 0 0 0 0 0 0 0 0 0 GPRESSURE: 372100 0 0 0 0 0 0 0 0 0 PRESSAVG: 372100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372100 0 0 0 0 0 0 0 0 0 ENERGY: 372100 1780.7397 3355.6545 3508.6071 684.9347 -36.3013 -1101.0782 0.0000 25222.6945 4960.7681 38376.0191 303.0313 33415.2510 38419.9040 302.7097 PRESSURE: 372200 0 0 0 0 0 0 0 0 0 GPRESSURE: 372200 0 0 0 0 0 0 0 0 0 PRESSAVG: 372200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372200 0 0 0 0 0 0 0 0 0 ENERGY: 372200 1767.9167 3364.4782 3468.8058 692.9169 -35.5885 -1029.7208 0.0000 25210.3903 4966.2692 38405.4678 303.3674 33439.1986 38446.0387 303.9289 LDB: ============= START OF LOAD BALANCING ============== 4833.79 LDB: ============== END OF LOAD BALANCING =============== 4833.79 LDB: =============== DONE WITH MIGRATION ================ 4833.79 PRESSURE: 372300 0 0 0 0 0 0 0 0 0 GPRESSURE: 372300 0 0 0 0 0 0 0 0 0 PRESSAVG: 372300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372300 0 0 0 0 0 0 0 0 0 ENERGY: 372300 1775.0212 3309.0362 3496.0974 742.9460 -36.0889 -1057.3374 0.0000 25210.8428 4900.7279 38341.2450 299.3637 33440.5171 38381.6537 302.8377 LDB: ============= START OF LOAD BALANCING ============== 4835.11 LDB: ============== END OF LOAD BALANCING =============== 4835.11 LDB: =============== DONE WITH MIGRATION ================ 4835.11 PRESSURE: 372400 0 0 0 0 0 0 0 0 0 GPRESSURE: 372400 0 0 0 0 0 0 0 0 0 PRESSAVG: 372400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372400 0 0 0 0 0 0 0 0 0 ENERGY: 372400 1752.3723 3403.6917 3478.0698 682.0201 -35.7794 -1063.5499 0.0000 25208.9107 4929.0029 38354.7381 301.0909 33425.7351 38391.7353 302.1873 PRESSURE: 372500 0 0 0 0 0 0 0 0 0 GPRESSURE: 372500 0 0 0 0 0 0 0 0 0 PRESSAVG: 372500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372500 0 0 0 0 0 0 0 0 0 ENERGY: 372500 1783.7838 3379.7606 3460.4939 700.0478 -35.7356 -1099.3263 0.0000 25216.4389 4982.4702 38387.9333 304.3570 33405.4631 38425.3800 302.2103 PRESSURE: 372600 0 0 0 0 0 0 0 0 0 GPRESSURE: 372600 0 0 0 0 0 0 0 0 0 PRESSAVG: 372600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372600 0 0 0 0 0 0 0 0 0 ENERGY: 372600 1731.4567 3372.7731 3464.1889 715.3776 -35.6747 -1110.1083 0.0000 25201.3002 4961.1512 38300.4646 303.0547 33339.3134 38344.9658 301.4516 PRESSURE: 372700 0 0 0 0 0 0 0 0 0 GPRESSURE: 372700 0 0 0 0 0 0 0 0 0 PRESSAVG: 372700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372700 0 0 0 0 0 0 0 0 0 ENERGY: 372700 1741.6272 3264.6385 3449.1835 722.0796 -37.9069 -1081.5742 0.0000 25214.9298 4939.3496 38212.3271 301.7230 33272.9775 38259.1027 300.4483 PRESSURE: 372800 0 0 0 0 0 0 0 0 0 GPRESSURE: 372800 0 0 0 0 0 0 0 0 0 PRESSAVG: 372800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372800 0 0 0 0 0 0 0 0 0 ENERGY: 372800 1753.3167 3337.3786 3454.0008 697.0516 -37.8323 -1118.3588 0.0000 25196.2155 4927.4728 38209.2449 300.9975 33281.7721 38247.5587 298.0251 PRESSURE: 372900 0 0 0 0 0 0 0 0 0 GPRESSURE: 372900 0 0 0 0 0 0 0 0 0 PRESSAVG: 372900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 372900 0 0 0 0 0 0 0 0 0 ENERGY: 372900 1743.3916 3274.5669 3489.8342 730.7442 -37.0077 -1112.8696 0.0000 25209.6032 4855.1877 38153.4504 296.5819 33298.2626 38190.9586 297.4202 PRESSURE: 373000 0 0 0 0 0 0 0 0 0 GPRESSURE: 373000 0 0 0 0 0 0 0 0 0 PRESSAVG: 373000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373000 0 0 0 0 0 0 0 0 0 TIMING: 373000 CPU: 4807.74, 0.0128995/step Wall: 4842.82, 0.0129938/step, 0.465611 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 373000 1751.9765 3273.7578 3473.0957 701.5738 -36.5918 -1104.3490 0.0000 25219.8372 4841.9068 38121.2068 295.7706 33279.3000 38160.8907 295.6831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 373000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 373000 WRITING COORDINATES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 373100 0 0 0 0 0 0 0 0 0 GPRESSURE: 373100 0 0 0 0 0 0 0 0 0 PRESSAVG: 373100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373100 0 0 0 0 0 0 0 0 0 ENERGY: 373100 1761.8993 3310.8617 3502.0126 688.7346 -37.5282 -1086.7315 0.0000 25204.0008 4809.1613 38152.4106 293.7703 33343.2493 38191.4939 295.3777 PRESSURE: 373200 0 0 0 0 0 0 0 0 0 GPRESSURE: 373200 0 0 0 0 0 0 0 0 0 PRESSAVG: 373200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373200 0 0 0 0 0 0 0 0 0 ENERGY: 373200 1752.4440 3267.6915 3494.2862 723.8036 -37.9482 -1142.7164 0.0000 25205.7647 4857.5645 38120.8899 296.7271 33263.3254 38163.0368 295.1103 PRESSURE: 373300 0 0 0 0 0 0 0 0 0 GPRESSURE: 373300 0 0 0 0 0 0 0 0 0 PRESSAVG: 373300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373300 0 0 0 0 0 0 0 0 0 ENERGY: 373300 1780.4400 3337.4188 3445.7482 692.7236 -36.9971 -1066.8028 0.0000 25215.9849 4857.2738 38225.7894 296.7093 33368.5156 38265.5619 296.1604 PRESSURE: 373400 0 0 0 0 0 0 0 0 0 GPRESSURE: 373400 0 0 0 0 0 0 0 0 0 PRESSAVG: 373400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373400 0 0 0 0 0 0 0 0 0 ENERGY: 373400 1778.7304 3311.6075 3452.3440 672.5580 -38.2973 -1112.0602 0.0000 25217.8949 4940.7578 38223.5350 301.8090 33282.7772 38263.8385 298.8223 PRESSURE: 373500 0 0 0 0 0 0 0 0 0 GPRESSURE: 373500 0 0 0 0 0 0 0 0 0 PRESSAVG: 373500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373500 0 0 0 0 0 0 0 0 0 ENERGY: 373500 1778.1381 3313.2130 3478.2011 738.1763 -39.0975 -1079.5987 0.0000 25196.1787 4885.0969 38270.3079 298.4089 33385.2110 38307.8961 299.1809 PRESSURE: 373600 0 0 0 0 0 0 0 0 0 GPRESSURE: 373600 0 0 0 0 0 0 0 0 0 PRESSAVG: 373600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373600 0 0 0 0 0 0 0 0 0 ENERGY: 373600 1751.4432 3299.7811 3485.3242 702.3521 -37.5514 -1064.4132 0.0000 25198.5688 4974.7830 38310.2877 303.8874 33335.5047 38347.1998 299.7393 PRESSURE: 373700 0 0 0 0 0 0 0 0 0 GPRESSURE: 373700 0 0 0 0 0 0 0 0 0 PRESSAVG: 373700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373700 0 0 0 0 0 0 0 0 0 ENERGY: 373700 1749.1591 3352.1082 3501.5910 711.1160 -37.5927 -1098.3466 0.0000 25201.1880 4876.5597 38255.7827 297.8874 33379.2230 38291.7222 300.0790 PRESSURE: 373800 0 0 0 0 0 0 0 0 0 GPRESSURE: 373800 0 0 0 0 0 0 0 0 0 PRESSAVG: 373800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373800 0 0 0 0 0 0 0 0 0 ENERGY: 373800 1776.1435 3357.1357 3449.5719 749.8332 -37.5528 -1139.9852 0.0000 25213.1943 4912.5576 38280.8982 300.0864 33368.3406 38320.5177 299.1658 PRESSURE: 373900 0 0 0 0 0 0 0 0 0 GPRESSURE: 373900 0 0 0 0 0 0 0 0 0 PRESSAVG: 373900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 373900 0 0 0 0 0 0 0 0 0 ENERGY: 373900 1717.1244 3407.6608 3456.8883 725.4573 -36.9557 -1087.0624 0.0000 25184.7273 4907.5111 38275.3510 299.7781 33367.8399 38319.5752 299.7521 PRESSURE: 374000 0 0 0 0 0 0 0 0 0 GPRESSURE: 374000 0 0 0 0 0 0 0 0 0 PRESSAVG: 374000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374000 0 0 0 0 0 0 0 0 0 TIMING: 374000 CPU: 4820.61, 0.0128693/step Wall: 4855.78, 0.0129676/step, 0.461072 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 374000 1729.5747 3365.1211 3473.4129 721.0962 -38.7538 -1103.9097 0.0000 25217.7644 4872.9065 38237.2122 297.6643 33364.3057 38274.5648 299.4561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 374000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 374000 WRITING COORDINATES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 374100 0 0 0 0 0 0 0 0 0 GPRESSURE: 374100 0 0 0 0 0 0 0 0 0 PRESSAVG: 374100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374100 0 0 0 0 0 0 0 0 0 ENERGY: 374100 1679.3113 3317.3854 3495.8903 711.9735 -36.8327 -1074.4442 0.0000 25206.7353 4904.6021 38204.6210 299.6004 33300.0189 38248.8069 299.1250 PRESSURE: 374200 0 0 0 0 0 0 0 0 0 GPRESSURE: 374200 0 0 0 0 0 0 0 0 0 PRESSAVG: 374200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374200 0 0 0 0 0 0 0 0 0 ENERGY: 374200 1740.9841 3428.4944 3458.6711 723.3182 -35.8814 -1149.5990 0.0000 25214.8257 4887.8390 38268.6520 298.5764 33380.8130 38309.5688 299.0736 PRESSURE: 374300 0 0 0 0 0 0 0 0 0 GPRESSURE: 374300 0 0 0 0 0 0 0 0 0 PRESSAVG: 374300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374300 0 0 0 0 0 0 0 0 0 ENERGY: 374300 1739.5979 3345.0868 3474.6135 708.9333 -36.3517 -1101.2963 0.0000 25187.9954 4874.6673 38193.2463 297.7718 33318.5790 38233.2156 300.2752 PRESSURE: 374400 0 0 0 0 0 0 0 0 0 GPRESSURE: 374400 0 0 0 0 0 0 0 0 0 PRESSAVG: 374400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374400 0 0 0 0 0 0 0 0 0 ENERGY: 374400 1725.6914 3349.0278 3495.6605 719.3779 -36.6236 -1110.5132 0.0000 25190.3858 4866.6583 38199.6649 297.2826 33333.0065 38238.8691 298.3167 PRESSURE: 374500 0 0 0 0 0 0 0 0 0 GPRESSURE: 374500 0 0 0 0 0 0 0 0 0 PRESSAVG: 374500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374500 0 0 0 0 0 0 0 0 0 ENERGY: 374500 1777.7471 3318.6785 3470.9084 726.6634 -36.8826 -1069.5539 0.0000 25169.7205 4875.1010 38232.3823 297.7983 33357.2813 38272.4820 299.3703 PRESSURE: 374600 0 0 0 0 0 0 0 0 0 GPRESSURE: 374600 0 0 0 0 0 0 0 0 0 PRESSAVG: 374600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374600 0 0 0 0 0 0 0 0 0 ENERGY: 374600 1761.3932 3338.7723 3471.0353 672.6960 -37.2832 -1118.6928 0.0000 25190.8305 4950.1097 38228.8612 302.3803 33278.7515 38269.2303 298.6647 PRESSURE: 374700 0 0 0 0 0 0 0 0 0 GPRESSURE: 374700 0 0 0 0 0 0 0 0 0 PRESSAVG: 374700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374700 0 0 0 0 0 0 0 0 0 ENERGY: 374700 1713.5603 3324.5943 3501.1999 712.8663 -37.0267 -1092.4973 0.0000 25196.6622 4885.8818 38205.2407 298.4569 33319.3589 38246.0529 298.6695 PRESSURE: 374800 0 0 0 0 0 0 0 0 0 GPRESSURE: 374800 0 0 0 0 0 0 0 0 0 PRESSAVG: 374800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374800 0 0 0 0 0 0 0 0 0 ENERGY: 374800 1749.3134 3336.9361 3485.8799 740.3925 -37.3129 -1119.1477 0.0000 25221.6083 4844.2864 38221.9560 295.9160 33377.6697 38265.1611 298.2581 PRESSURE: 374900 0 0 0 0 0 0 0 0 0 GPRESSURE: 374900 0 0 0 0 0 0 0 0 0 PRESSAVG: 374900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 374900 0 0 0 0 0 0 0 0 0 ENERGY: 374900 1759.6455 3361.6731 3481.7974 735.2848 -36.7244 -1130.5400 0.0000 25227.2595 4839.0442 38237.4400 295.5958 33398.3958 38278.7951 297.2314 PRESSURE: 375000 0 0 0 0 0 0 0 0 0 GPRESSURE: 375000 0 0 0 0 0 0 0 0 0 PRESSAVG: 375000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375000 0 0 0 0 0 0 0 0 0 TIMING: 375000 CPU: 4833.5, 0.0128909/step Wall: 4868.77, 0.0129891/step, 0.458227 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 375000 1741.0510 3371.4887 3502.1310 746.6690 -38.5865 -1100.9879 0.0000 25186.7046 4887.7799 38296.2498 298.5728 33408.4699 38333.6412 299.4390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 375100 0 0 0 0 0 0 0 0 0 GPRESSURE: 375100 0 0 0 0 0 0 0 0 0 PRESSAVG: 375100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375100 0 0 0 0 0 0 0 0 0 ENERGY: 375100 1737.1060 3315.6374 3469.8411 722.9764 -38.4330 -1106.7225 0.0000 25207.1449 4978.1946 38285.7450 304.0958 33307.5504 38323.0118 301.1127 PRESSURE: 375200 0 0 0 0 0 0 0 0 0 GPRESSURE: 375200 0 0 0 0 0 0 0 0 0 PRESSAVG: 375200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375200 0 0 0 0 0 0 0 0 0 ENERGY: 375200 1785.9132 3292.0794 3492.2774 719.3865 -38.0677 -1073.3865 0.0000 25194.1640 4887.6024 38259.9687 298.5620 33372.3663 38300.0300 300.4566 PRESSURE: 375300 0 0 0 0 0 0 0 0 0 GPRESSURE: 375300 0 0 0 0 0 0 0 0 0 PRESSAVG: 375300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375300 0 0 0 0 0 0 0 0 0 ENERGY: 375300 1736.2904 3312.6834 3461.4027 726.9403 -37.0041 -1094.1774 0.0000 25205.1594 4955.7883 38267.0831 302.7271 33311.2948 38307.0609 299.6774 PRESSURE: 375400 0 0 0 0 0 0 0 0 0 GPRESSURE: 375400 0 0 0 0 0 0 0 0 0 PRESSAVG: 375400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375400 0 0 0 0 0 0 0 0 0 ENERGY: 375400 1787.9471 3347.6705 3470.7473 736.5348 -37.9916 -1101.4767 0.0000 25193.4966 4864.6207 38261.5487 297.1581 33396.9280 38300.8180 301.0529 PRESSURE: 375500 0 0 0 0 0 0 0 0 0 GPRESSURE: 375500 0 0 0 0 0 0 0 0 0 PRESSAVG: 375500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375500 0 0 0 0 0 0 0 0 0 ENERGY: 375500 1756.0043 3351.2488 3478.7676 728.7001 -37.3645 -1097.7469 0.0000 25214.5570 4901.2584 38295.4249 299.3961 33394.1665 38335.6403 300.4552 PRESSURE: 375600 0 0 0 0 0 0 0 0 0 GPRESSURE: 375600 0 0 0 0 0 0 0 0 0 PRESSAVG: 375600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375600 0 0 0 0 0 0 0 0 0 ENERGY: 375600 1714.8063 3370.0734 3467.0437 700.9457 -37.1341 -1082.9095 0.0000 25213.8080 4952.2743 38298.9077 302.5125 33346.6334 38333.9816 300.7809 PRESSURE: 375700 0 0 0 0 0 0 0 0 0 GPRESSURE: 375700 0 0 0 0 0 0 0 0 0 PRESSAVG: 375700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375700 0 0 0 0 0 0 0 0 0 ENERGY: 375700 1699.1554 3393.8732 3487.6067 724.9997 -37.4598 -1104.5468 0.0000 25219.3956 4844.4203 38227.4443 295.9242 33383.0241 38262.9300 299.9558 PRESSURE: 375800 0 0 0 0 0 0 0 0 0 GPRESSURE: 375800 0 0 0 0 0 0 0 0 0 PRESSAVG: 375800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375800 0 0 0 0 0 0 0 0 0 ENERGY: 375800 1710.0461 3307.6809 3502.0219 739.8389 -37.4998 -1084.2535 0.0000 25202.8801 4857.7752 38198.4899 296.7399 33340.7147 38234.4729 297.8810 PRESSURE: 375900 0 0 0 0 0 0 0 0 0 GPRESSURE: 375900 0 0 0 0 0 0 0 0 0 PRESSAVG: 375900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 375900 0 0 0 0 0 0 0 0 0 ENERGY: 375900 1720.4525 3273.3971 3537.1191 715.5729 -37.3995 -1114.5538 0.0000 25221.3992 4944.9451 38260.9325 302.0648 33315.9875 38298.3355 299.4331 PRESSURE: 376000 0 0 0 0 0 0 0 0 0 GPRESSURE: 376000 0 0 0 0 0 0 0 0 0 PRESSAVG: 376000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376000 0 0 0 0 0 0 0 0 0 TIMING: 376000 CPU: 4846.39, 0.0128947/step Wall: 4881.76, 0.0129897/step, 0.454639 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 376000 1748.3903 3326.7081 3504.8616 743.2537 -39.3608 -1144.3994 0.0000 25229.3882 4820.6556 38189.4974 294.4725 33368.8417 38230.4256 297.6482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 376000 WRITING COORDINATES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376100 0 0 0 0 0 0 0 0 0 GPRESSURE: 376100 0 0 0 0 0 0 0 0 0 PRESSAVG: 376100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376100 0 0 0 0 0 0 0 0 0 ENERGY: 376100 1754.0688 3319.6235 3489.2588 706.9550 -38.0698 -1089.6942 0.0000 25181.6789 4915.3534 38239.1743 300.2571 33323.8209 38275.2721 299.1937 PRESSURE: 376200 0 0 0 0 0 0 0 0 0 GPRESSURE: 376200 0 0 0 0 0 0 0 0 0 PRESSAVG: 376200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376200 0 0 0 0 0 0 0 0 0 ENERGY: 376200 1763.4947 3302.2725 3469.8086 741.7393 -38.5861 -1117.7974 0.0000 25178.9352 4961.4053 38261.2722 303.0703 33299.8668 38301.9890 298.1648 LDB: ============= START OF LOAD BALANCING ============== 4885.73 LDB: ============== END OF LOAD BALANCING =============== 4885.73 LDB: =============== DONE WITH MIGRATION ================ 4885.73 PRESSURE: 376300 0 0 0 0 0 0 0 0 0 GPRESSURE: 376300 0 0 0 0 0 0 0 0 0 PRESSAVG: 376300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376300 0 0 0 0 0 0 0 0 0 ENERGY: 376300 1804.7115 3320.6535 3477.4105 718.7131 -38.3537 -1146.0273 0.0000 25222.0598 4829.4839 38188.6513 295.0118 33359.1674 38224.8092 299.7646 LDB: ============= START OF LOAD BALANCING ============== 4887.05 LDB: ============== END OF LOAD BALANCING =============== 4887.05 LDB: =============== DONE WITH MIGRATION ================ 4887.05 PRESSURE: 376400 0 0 0 0 0 0 0 0 0 GPRESSURE: 376400 0 0 0 0 0 0 0 0 0 PRESSAVG: 376400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376400 0 0 0 0 0 0 0 0 0 ENERGY: 376400 1727.5351 3304.6310 3471.4889 713.5985 -38.6725 -1102.7129 0.0000 25191.7249 4884.3166 38151.9097 298.3612 33267.5931 38197.6147 296.4158 PRESSURE: 376500 0 0 0 0 0 0 0 0 0 GPRESSURE: 376500 0 0 0 0 0 0 0 0 0 PRESSAVG: 376500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376500 0 0 0 0 0 0 0 0 0 ENERGY: 376500 1710.7212 3262.6083 3484.0109 729.8453 -36.9385 -1116.1463 0.0000 25209.7874 4865.7743 38109.6625 297.2286 33243.8883 38151.8238 295.4712 PRESSURE: 376600 0 0 0 0 0 0 0 0 0 GPRESSURE: 376600 0 0 0 0 0 0 0 0 0 PRESSAVG: 376600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376600 0 0 0 0 0 0 0 0 0 ENERGY: 376600 1771.4233 3311.4606 3461.4210 733.6553 -36.3653 -1115.5327 0.0000 25213.9035 4793.5012 38133.4670 292.8137 33339.9658 38175.4138 294.6154 PRESSURE: 376700 0 0 0 0 0 0 0 0 0 GPRESSURE: 376700 0 0 0 0 0 0 0 0 0 PRESSAVG: 376700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376700 0 0 0 0 0 0 0 0 0 ENERGY: 376700 1768.6361 3345.3638 3460.6196 700.2468 -37.7074 -1127.3747 0.0000 25221.5737 4837.1971 38168.5551 295.4829 33331.3580 38206.4029 296.1059 PRESSURE: 376800 0 0 0 0 0 0 0 0 0 GPRESSURE: 376800 0 0 0 0 0 0 0 0 0 PRESSAVG: 376800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376800 0 0 0 0 0 0 0 0 0 ENERGY: 376800 1716.1139 3300.1141 3444.1294 715.8296 -36.1604 -1098.6097 0.0000 25210.9325 4935.7840 38188.1335 301.5052 33252.3495 38228.7732 297.1115 PRESSURE: 376900 0 0 0 0 0 0 0 0 0 GPRESSURE: 376900 0 0 0 0 0 0 0 0 0 PRESSAVG: 376900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 376900 0 0 0 0 0 0 0 0 0 ENERGY: 376900 1772.1507 3323.4773 3483.4483 704.8016 -37.1405 -1145.4735 0.0000 25204.1943 4860.1429 38165.6011 296.8846 33305.4582 38207.1621 295.9475 PRESSURE: 377000 0 0 0 0 0 0 0 0 0 GPRESSURE: 377000 0 0 0 0 0 0 0 0 0 PRESSAVG: 377000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377000 0 0 0 0 0 0 0 0 0 TIMING: 377000 CPU: 4859.28, 0.0128866/step Wall: 4894.75, 0.0129849/step, 0.450866 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 377000 1770.6089 3315.1350 3484.0051 726.3632 -36.4390 -1099.1123 0.0000 25213.4921 4801.7621 38175.8151 293.3184 33374.0530 38212.7517 296.9866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 377000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 377000 WRITING COORDINATES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 377100 0 0 0 0 0 0 0 0 0 GPRESSURE: 377100 0 0 0 0 0 0 0 0 0 PRESSAVG: 377100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377100 0 0 0 0 0 0 0 0 0 ENERGY: 377100 1741.7136 3334.1464 3464.8850 708.7932 -37.4124 -1095.1468 0.0000 25188.4366 4870.8142 38176.2297 297.5364 33305.4155 38217.7973 296.5802 PRESSURE: 377200 0 0 0 0 0 0 0 0 0 GPRESSURE: 377200 0 0 0 0 0 0 0 0 0 PRESSAVG: 377200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377200 0 0 0 0 0 0 0 0 0 ENERGY: 377200 1756.6170 3338.5749 3478.7081 700.9614 -38.6496 -1043.4189 0.0000 25175.1827 4803.0096 38170.9850 293.3946 33367.9754 38212.6084 297.0467 PRESSURE: 377300 0 0 0 0 0 0 0 0 0 GPRESSURE: 377300 0 0 0 0 0 0 0 0 0 PRESSAVG: 377300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377300 0 0 0 0 0 0 0 0 0 ENERGY: 377300 1740.4183 3356.1461 3462.6372 674.4996 -38.2971 -1098.1552 0.0000 25167.3345 4918.5675 38183.1510 300.4535 33264.5835 38227.3253 297.2656 PRESSURE: 377400 0 0 0 0 0 0 0 0 0 GPRESSURE: 377400 0 0 0 0 0 0 0 0 0 PRESSAVG: 377400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377400 0 0 0 0 0 0 0 0 0 ENERGY: 377400 1743.0524 3339.8324 3497.9567 702.3709 -39.0012 -1074.6178 0.0000 25175.9508 4845.8517 38191.3959 296.0116 33345.5442 38231.1943 298.3089 PRESSURE: 377500 0 0 0 0 0 0 0 0 0 GPRESSURE: 377500 0 0 0 0 0 0 0 0 0 PRESSAVG: 377500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377500 0 0 0 0 0 0 0 0 0 ENERGY: 377500 1737.6932 3365.7347 3518.5947 691.4529 -38.0062 -1166.6140 0.0000 25203.8296 4793.1870 38105.8719 292.7945 33312.6849 38145.8538 297.2370 PRESSURE: 377600 0 0 0 0 0 0 0 0 0 GPRESSURE: 377600 0 0 0 0 0 0 0 0 0 PRESSAVG: 377600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377600 0 0 0 0 0 0 0 0 0 ENERGY: 377600 1703.3999 3271.3025 3508.7280 734.1663 -38.3163 -1055.7462 0.0000 25175.8450 4778.8169 38078.1960 291.9167 33299.3791 38118.7281 295.3063 PRESSURE: 377700 0 0 0 0 0 0 0 0 0 GPRESSURE: 377700 0 0 0 0 0 0 0 0 0 PRESSAVG: 377700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377700 0 0 0 0 0 0 0 0 0 ENERGY: 377700 1760.4430 3345.6042 3506.3388 706.3540 -38.3243 -1123.4577 0.0000 25195.4938 4812.7148 38165.1665 293.9874 33352.4517 38206.4674 295.9696 PRESSURE: 377800 0 0 0 0 0 0 0 0 0 GPRESSURE: 377800 0 0 0 0 0 0 0 0 0 PRESSAVG: 377800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377800 0 0 0 0 0 0 0 0 0 ENERGY: 377800 1767.8125 3292.2492 3457.1365 717.4295 -38.7339 -1045.0010 0.0000 25174.9085 4812.5858 38138.3871 293.9795 33325.8012 38176.6540 297.2190 PRESSURE: 377900 0 0 0 0 0 0 0 0 0 GPRESSURE: 377900 0 0 0 0 0 0 0 0 0 PRESSAVG: 377900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 377900 0 0 0 0 0 0 0 0 0 ENERGY: 377900 1774.4275 3267.4115 3456.2310 735.1445 -38.1292 -1110.3330 0.0000 25191.3927 4863.7016 38139.8466 297.1020 33276.1451 38182.5752 296.1932 PRESSURE: 378000 0 0 0 0 0 0 0 0 0 GPRESSURE: 378000 0 0 0 0 0 0 0 0 0 PRESSAVG: 378000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378000 0 0 0 0 0 0 0 0 0 TIMING: 378000 CPU: 4872.17, 0.012888/step Wall: 4907.73, 0.0129841/step, 0.44723 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 378000 1761.0554 3308.9591 3457.4152 697.5454 -37.6872 -1122.7238 0.0000 25213.1490 4905.9397 38183.6528 299.6821 33277.7131 38222.0222 297.5470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 378000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 378000 WRITING COORDINATES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 378100 0 0 0 0 0 0 0 0 0 GPRESSURE: 378100 0 0 0 0 0 0 0 0 0 PRESSAVG: 378100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378100 0 0 0 0 0 0 0 0 0 ENERGY: 378100 1745.5702 3297.8144 3455.8942 683.8490 -37.8439 -1140.0786 0.0000 25212.4435 4906.5453 38124.1941 299.7191 33217.6488 38157.4913 296.3297 PRESSURE: 378200 0 0 0 0 0 0 0 0 0 GPRESSURE: 378200 0 0 0 0 0 0 0 0 0 PRESSAVG: 378200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378200 0 0 0 0 0 0 0 0 0 ENERGY: 378200 1774.8412 3308.5801 3475.7574 742.6080 -36.9518 -1105.9120 0.0000 25198.0590 4841.7295 38198.7113 295.7598 33356.9818 38240.0020 296.0537 PRESSURE: 378300 0 0 0 0 0 0 0 0 0 GPRESSURE: 378300 0 0 0 0 0 0 0 0 0 PRESSAVG: 378300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378300 0 0 0 0 0 0 0 0 0 ENERGY: 378300 1774.9439 3268.7903 3470.8628 736.2927 -36.2016 -1080.4990 0.0000 25197.9058 4825.1271 38157.2220 294.7456 33332.0948 38193.3497 297.0534 PRESSURE: 378400 0 0 0 0 0 0 0 0 0 GPRESSURE: 378400 0 0 0 0 0 0 0 0 0 PRESSAVG: 378400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378400 0 0 0 0 0 0 0 0 0 ENERGY: 378400 1771.2243 3375.0993 3491.7265 717.1815 -36.7522 -1083.2627 0.0000 25185.1077 4761.0794 38181.4038 290.8332 33420.3244 38222.7205 295.7065 PRESSURE: 378500 0 0 0 0 0 0 0 0 0 GPRESSURE: 378500 0 0 0 0 0 0 0 0 0 PRESSAVG: 378500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378500 0 0 0 0 0 0 0 0 0 ENERGY: 378500 1738.8677 3343.8530 3471.8443 719.5432 -37.7019 -1144.3356 0.0000 25174.0190 4835.6266 38101.7163 295.3870 33266.0897 38139.8366 295.7630 PRESSURE: 378600 0 0 0 0 0 0 0 0 0 GPRESSURE: 378600 0 0 0 0 0 0 0 0 0 PRESSAVG: 378600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378600 0 0 0 0 0 0 0 0 0 ENERGY: 378600 1735.6355 3303.4881 3491.9676 702.3767 -38.2140 -1037.4682 0.0000 25155.7752 4791.9795 38105.5404 292.7208 33313.5609 38144.2564 295.1251 PRESSURE: 378700 0 0 0 0 0 0 0 0 0 GPRESSURE: 378700 0 0 0 0 0 0 0 0 0 PRESSAVG: 378700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378700 0 0 0 0 0 0 0 0 0 ENERGY: 378700 1747.3321 3357.2471 3463.3333 700.5717 -38.0859 -1140.3439 0.0000 25195.1022 4895.3827 38180.5393 299.0372 33285.1566 38218.0378 295.8142 PRESSURE: 378800 0 0 0 0 0 0 0 0 0 GPRESSURE: 378800 0 0 0 0 0 0 0 0 0 PRESSAVG: 378800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378800 0 0 0 0 0 0 0 0 0 ENERGY: 378800 1738.0322 3314.9724 3510.4727 717.6594 -37.0790 -1092.5208 0.0000 25194.7377 4883.7173 38229.9920 298.3246 33346.2748 38270.9001 298.1372 PRESSURE: 378900 0 0 0 0 0 0 0 0 0 GPRESSURE: 378900 0 0 0 0 0 0 0 0 0 PRESSAVG: 378900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 378900 0 0 0 0 0 0 0 0 0 ENERGY: 378900 1706.4496 3366.4409 3456.7656 699.0976 -37.8974 -1086.8736 0.0000 25197.9430 4860.7197 38162.6454 296.9198 33301.9258 38204.3889 297.9472 PRESSURE: 379000 0 0 0 0 0 0 0 0 0 GPRESSURE: 379000 0 0 0 0 0 0 0 0 0 PRESSAVG: 379000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379000 0 0 0 0 0 0 0 0 0 TIMING: 379000 CPU: 4885.06, 0.0128891/step Wall: 4920.72, 0.0129868/step, 0.443716 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 379000 1764.2163 3316.9882 3459.5268 713.3278 -38.7260 -1085.6713 0.0000 25217.4253 4801.3385 38148.4255 293.2925 33347.0871 38185.0121 296.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 379000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 379000 WRITING COORDINATES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 379100 0 0 0 0 0 0 0 0 0 GPRESSURE: 379100 0 0 0 0 0 0 0 0 0 PRESSAVG: 379100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379100 0 0 0 0 0 0 0 0 0 ENERGY: 379100 1748.5945 3283.0145 3483.9178 750.5777 -38.2730 -1149.2796 0.0000 25210.7576 4892.6772 38181.9866 298.8720 33289.3094 38218.8588 296.2724 PRESSURE: 379200 0 0 0 0 0 0 0 0 0 GPRESSURE: 379200 0 0 0 0 0 0 0 0 0 PRESSAVG: 379200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379200 0 0 0 0 0 0 0 0 0 ENERGY: 379200 1704.3497 3338.6829 3484.1941 706.3286 -38.2602 -1105.5579 0.0000 25190.6174 4893.5324 38173.8869 298.9242 33280.3544 38213.7567 299.3458 PRESSURE: 379300 0 0 0 0 0 0 0 0 0 GPRESSURE: 379300 0 0 0 0 0 0 0 0 0 PRESSAVG: 379300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379300 0 0 0 0 0 0 0 0 0 ENERGY: 379300 1777.7004 3342.6600 3482.2372 682.0804 -38.0804 -1109.1861 0.0000 25208.9260 4850.0126 38196.3501 296.2658 33346.3375 38236.6892 297.6079 PRESSURE: 379400 0 0 0 0 0 0 0 0 0 GPRESSURE: 379400 0 0 0 0 0 0 0 0 0 PRESSAVG: 379400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379400 0 0 0 0 0 0 0 0 0 ENERGY: 379400 1708.4530 3300.4188 3497.4497 691.2717 -38.1288 -1107.2590 0.0000 25211.0209 4922.5599 38185.7862 300.6974 33263.2263 38223.6994 298.1583 PRESSURE: 379500 0 0 0 0 0 0 0 0 0 GPRESSURE: 379500 0 0 0 0 0 0 0 0 0 PRESSAVG: 379500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379500 0 0 0 0 0 0 0 0 0 ENERGY: 379500 1760.6256 3265.0700 3503.9620 726.3288 -38.1762 -1117.3752 0.0000 25228.9177 4897.6735 38227.0261 299.1772 33329.3526 38263.3976 298.0480 PRESSURE: 379600 0 0 0 0 0 0 0 0 0 GPRESSURE: 379600 0 0 0 0 0 0 0 0 0 PRESSAVG: 379600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379600 0 0 0 0 0 0 0 0 0 ENERGY: 379600 1755.8447 3332.1121 3466.3074 703.9703 -37.7390 -1135.6626 0.0000 25231.1232 4853.7934 38169.7494 296.4967 33315.9560 38211.6449 297.1413 PRESSURE: 379700 0 0 0 0 0 0 0 0 0 GPRESSURE: 379700 0 0 0 0 0 0 0 0 0 PRESSAVG: 379700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379700 0 0 0 0 0 0 0 0 0 ENERGY: 379700 1736.3106 3360.5559 3453.9877 689.2640 -37.6765 -1100.0407 0.0000 25204.6184 4945.0192 38252.0385 302.0693 33307.0194 38293.4709 299.2197 PRESSURE: 379800 0 0 0 0 0 0 0 0 0 GPRESSURE: 379800 0 0 0 0 0 0 0 0 0 PRESSAVG: 379800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379800 0 0 0 0 0 0 0 0 0 ENERGY: 379800 1749.1238 3314.7108 3470.4217 745.3613 -36.0997 -1109.2476 0.0000 25196.7511 4931.9410 38262.9624 301.2704 33331.0214 38302.9860 300.7751 PRESSURE: 379900 0 0 0 0 0 0 0 0 0 GPRESSURE: 379900 0 0 0 0 0 0 0 0 0 PRESSAVG: 379900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 379900 0 0 0 0 0 0 0 0 0 ENERGY: 379900 1759.4260 3341.0693 3481.1372 692.7661 -38.3956 -1076.8331 0.0000 25194.3836 4881.0934 38234.6470 298.1644 33353.5535 38271.1505 299.5558 PRESSURE: 380000 0 0 0 0 0 0 0 0 0 GPRESSURE: 380000 0 0 0 0 0 0 0 0 0 PRESSAVG: 380000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380000 0 0 0 0 0 0 0 0 0 TIMING: 380000 CPU: 4897.93, 0.0128776/step Wall: 4933.69, 0.0129727/step, 0.43963 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380000 1711.3522 3341.2387 3486.1987 700.7678 -38.0144 -1113.7474 0.0000 25193.2779 4843.9946 38125.0682 295.8982 33281.0736 38161.5024 299.0260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 380100 0 0 0 0 0 0 0 0 0 GPRESSURE: 380100 0 0 0 0 0 0 0 0 0 PRESSAVG: 380100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380100 0 0 0 0 0 0 0 0 0 ENERGY: 380100 1725.8925 3278.8660 3507.4593 706.3030 -37.9001 -1117.3757 0.0000 25204.2120 4843.3531 38110.8101 295.8590 33267.4571 38152.9744 295.2942 PRESSURE: 380200 0 0 0 0 0 0 0 0 0 GPRESSURE: 380200 0 0 0 0 0 0 0 0 0 PRESSAVG: 380200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380200 0 0 0 0 0 0 0 0 0 ENERGY: 380200 1759.3409 3302.8510 3492.9891 717.0864 -36.4407 -1068.2136 0.0000 25199.0526 4782.9450 38149.6106 292.1689 33366.6656 38190.1757 294.7396 LDB: ============= START OF LOAD BALANCING ============== 4937.66 LDB: ============== END OF LOAD BALANCING =============== 4937.66 LDB: =============== DONE WITH MIGRATION ================ 4937.66 PRESSURE: 380300 0 0 0 0 0 0 0 0 0 GPRESSURE: 380300 0 0 0 0 0 0 0 0 0 PRESSAVG: 380300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380300 0 0 0 0 0 0 0 0 0 ENERGY: 380300 1758.7032 3308.1446 3465.8671 718.5140 -36.6290 -1108.5900 0.0000 25194.5744 4873.5274 38174.1117 297.7022 33300.5843 38214.9116 296.2195 LDB: ============= START OF LOAD BALANCING ============== 4938.98 LDB: ============== END OF LOAD BALANCING =============== 4938.98 LDB: =============== DONE WITH MIGRATION ================ 4938.98 PRESSURE: 380400 0 0 0 0 0 0 0 0 0 GPRESSURE: 380400 0 0 0 0 0 0 0 0 0 PRESSAVG: 380400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380400 0 0 0 0 0 0 0 0 0 ENERGY: 380400 1771.6664 3285.9620 3531.2295 721.8370 -36.6055 -1121.8867 0.0000 25209.3394 4890.9317 38252.4737 298.7653 33361.5421 38292.3233 298.2405 PRESSURE: 380500 0 0 0 0 0 0 0 0 0 GPRESSURE: 380500 0 0 0 0 0 0 0 0 0 PRESSAVG: 380500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380500 0 0 0 0 0 0 0 0 0 ENERGY: 380500 1756.5782 3364.6134 3462.3205 712.4103 -36.6943 -1105.3480 0.0000 25187.5420 4946.4039 38287.8259 302.1539 33341.4220 38324.1627 299.2062 PRESSURE: 380600 0 0 0 0 0 0 0 0 0 GPRESSURE: 380600 0 0 0 0 0 0 0 0 0 PRESSAVG: 380600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380600 0 0 0 0 0 0 0 0 0 ENERGY: 380600 1763.1223 3332.8327 3470.0613 705.0816 -36.6228 -1117.7588 0.0000 25201.2199 4943.3813 38261.3175 301.9692 33317.9362 38303.8448 300.1965 PRESSURE: 380700 0 0 0 0 0 0 0 0 0 GPRESSURE: 380700 0 0 0 0 0 0 0 0 0 PRESSAVG: 380700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380700 0 0 0 0 0 0 0 0 0 ENERGY: 380700 1774.7088 3354.3663 3500.9048 721.7083 -36.9324 -1103.7229 0.0000 25180.2448 4897.6381 38288.9158 299.1750 33391.2776 38333.0417 299.9218 PRESSURE: 380800 0 0 0 0 0 0 0 0 0 GPRESSURE: 380800 0 0 0 0 0 0 0 0 0 PRESSAVG: 380800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380800 0 0 0 0 0 0 0 0 0 ENERGY: 380800 1726.6494 3388.9246 3519.6458 700.3191 -36.4948 -1096.1683 0.0000 25175.9863 4869.5584 38248.4204 297.4597 33378.8621 38290.5933 299.9488 PRESSURE: 380900 0 0 0 0 0 0 0 0 0 GPRESSURE: 380900 0 0 0 0 0 0 0 0 0 PRESSAVG: 380900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 380900 0 0 0 0 0 0 0 0 0 ENERGY: 380900 1734.0633 3336.1869 3442.7509 715.9124 -36.4768 -1119.1110 0.0000 25194.0863 4926.9800 38194.3921 300.9674 33267.4121 38229.4162 298.1879 PRESSURE: 381000 0 0 0 0 0 0 0 0 0 GPRESSURE: 381000 0 0 0 0 0 0 0 0 0 PRESSAVG: 381000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381000 0 0 0 0 0 0 0 0 0 TIMING: 381000 CPU: 4910.84, 0.0129043/step Wall: 4946.69, 0.013002/step, 0.437012 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 381000 1733.6238 3309.3656 3506.6689 703.8599 -35.8486 -1101.5417 0.0000 25197.3552 4901.7937 38215.2767 299.4288 33313.4830 38257.7139 297.0423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 381000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 381000 WRITING COORDINATES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 381100 0 0 0 0 0 0 0 0 0 GPRESSURE: 381100 0 0 0 0 0 0 0 0 0 PRESSAVG: 381100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381100 0 0 0 0 0 0 0 0 0 ENERGY: 381100 1787.2086 3413.3878 3472.4233 712.3909 -36.3145 -1165.6933 0.0000 25212.9046 4861.1797 38257.4871 296.9479 33396.3074 38295.4733 299.5072 PRESSURE: 381200 0 0 0 0 0 0 0 0 0 GPRESSURE: 381200 0 0 0 0 0 0 0 0 0 PRESSAVG: 381200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381200 0 0 0 0 0 0 0 0 0 ENERGY: 381200 1750.0864 3359.7424 3477.5713 697.1863 -36.6997 -1085.7651 0.0000 25185.9902 4845.0161 38193.1278 295.9606 33348.1116 38233.3997 298.1294 PRESSURE: 381300 0 0 0 0 0 0 0 0 0 GPRESSURE: 381300 0 0 0 0 0 0 0 0 0 PRESSAVG: 381300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381300 0 0 0 0 0 0 0 0 0 ENERGY: 381300 1751.9231 3288.2415 3455.8387 724.2408 -38.3128 -1111.6267 0.0000 25202.5517 4960.3480 38233.2044 303.0057 33272.8564 38277.2783 297.2414 PRESSURE: 381400 0 0 0 0 0 0 0 0 0 GPRESSURE: 381400 0 0 0 0 0 0 0 0 0 PRESSAVG: 381400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381400 0 0 0 0 0 0 0 0 0 ENERGY: 381400 1788.7990 3336.4267 3462.1366 685.2439 -37.2089 -1106.3529 0.0000 25208.1512 4829.6184 38166.8138 295.0200 33337.1954 38206.2886 295.9382 PRESSURE: 381500 0 0 0 0 0 0 0 0 0 GPRESSURE: 381500 0 0 0 0 0 0 0 0 0 PRESSAVG: 381500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381500 0 0 0 0 0 0 0 0 0 ENERGY: 381500 1766.6058 3310.6937 3469.1805 729.3378 -37.3762 -1115.8397 0.0000 25201.0445 4899.6514 38223.2979 299.2980 33323.6464 38267.0212 298.1218 PRESSURE: 381600 0 0 0 0 0 0 0 0 0 GPRESSURE: 381600 0 0 0 0 0 0 0 0 0 PRESSAVG: 381600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381600 0 0 0 0 0 0 0 0 0 ENERGY: 381600 1803.8592 3323.9043 3484.9862 730.2670 -37.7199 -1078.5161 0.0000 25178.2836 4920.6489 38325.7133 300.5806 33405.0643 38360.2062 299.2502 PRESSURE: 381700 0 0 0 0 0 0 0 0 0 GPRESSURE: 381700 0 0 0 0 0 0 0 0 0 PRESSAVG: 381700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381700 0 0 0 0 0 0 0 0 0 ENERGY: 381700 1784.5895 3357.6252 3454.2778 727.6588 -37.2202 -1107.6660 0.0000 25196.5742 4932.5982 38308.4375 301.3106 33375.8393 38349.5603 302.1402 PRESSURE: 381800 0 0 0 0 0 0 0 0 0 GPRESSURE: 381800 0 0 0 0 0 0 0 0 0 PRESSAVG: 381800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381800 0 0 0 0 0 0 0 0 0 ENERGY: 381800 1766.9391 3419.2043 3492.3637 715.2316 -37.8697 -1105.0569 0.0000 25196.4815 4895.6374 38342.9310 299.0528 33447.2937 38379.1633 301.1457 PRESSURE: 381900 0 0 0 0 0 0 0 0 0 GPRESSURE: 381900 0 0 0 0 0 0 0 0 0 PRESSAVG: 381900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 381900 0 0 0 0 0 0 0 0 0 ENERGY: 381900 1816.3727 3363.4884 3492.6392 712.3785 -37.1946 -1081.1542 0.0000 25208.4560 4896.9764 38371.9625 299.1346 33474.9860 38410.1861 302.0341 PRESSURE: 382000 0 0 0 0 0 0 0 0 0 GPRESSURE: 382000 0 0 0 0 0 0 0 0 0 PRESSAVG: 382000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382000 0 0 0 0 0 0 0 0 0 TIMING: 382000 CPU: 4923.7, 0.0128627/step Wall: 4959.65, 0.0129595/step, 0.431983 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 382000 1762.8166 3321.9311 3470.9613 757.2680 -36.2976 -1071.8103 0.0000 25209.4722 4905.6974 38320.0388 299.6673 33414.3413 38356.9377 300.1929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 382000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 382000 WRITING COORDINATES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 382100 0 0 0 0 0 0 0 0 0 GPRESSURE: 382100 0 0 0 0 0 0 0 0 0 PRESSAVG: 382100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382100 0 0 0 0 0 0 0 0 0 ENERGY: 382100 1795.5871 3335.5210 3491.0453 730.4715 -36.5452 -1096.8766 0.0000 25214.5981 4868.1061 38301.9074 297.3710 33433.8013 38340.7824 300.8796 PRESSURE: 382200 0 0 0 0 0 0 0 0 0 GPRESSURE: 382200 0 0 0 0 0 0 0 0 0 PRESSAVG: 382200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382200 0 0 0 0 0 0 0 0 0 ENERGY: 382200 1779.5502 3317.4591 3486.4680 722.7973 -36.6992 -1122.5233 0.0000 25209.6342 4920.5509 38277.2372 300.5746 33356.6863 38313.7982 298.4607 PRESSURE: 382300 0 0 0 0 0 0 0 0 0 GPRESSURE: 382300 0 0 0 0 0 0 0 0 0 PRESSAVG: 382300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382300 0 0 0 0 0 0 0 0 0 ENERGY: 382300 1765.9470 3356.6316 3506.8610 688.4245 -36.0186 -1078.3358 0.0000 25199.1775 4831.4534 38234.1406 295.1321 33402.6872 38271.3373 299.2820 PRESSURE: 382400 0 0 0 0 0 0 0 0 0 GPRESSURE: 382400 0 0 0 0 0 0 0 0 0 PRESSAVG: 382400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382400 0 0 0 0 0 0 0 0 0 ENERGY: 382400 1776.0168 3306.4759 3519.1905 735.4932 -36.0144 -1147.2782 0.0000 25217.2631 4859.6605 38230.8074 296.8551 33371.1469 38270.9297 297.9152 PRESSURE: 382500 0 0 0 0 0 0 0 0 0 GPRESSURE: 382500 0 0 0 0 0 0 0 0 0 PRESSAVG: 382500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382500 0 0 0 0 0 0 0 0 0 ENERGY: 382500 1813.2330 3314.9961 3503.0772 714.3448 -36.2784 -1064.9940 0.0000 25157.7313 4850.9101 38253.0201 296.3206 33402.1099 38290.8776 298.7468 PRESSURE: 382600 0 0 0 0 0 0 0 0 0 GPRESSURE: 382600 0 0 0 0 0 0 0 0 0 PRESSAVG: 382600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382600 0 0 0 0 0 0 0 0 0 ENERGY: 382600 1733.7389 3286.0138 3514.1517 714.7506 -35.8163 -1105.3000 0.0000 25196.8821 4909.5320 38213.9527 299.9015 33304.4207 38251.8672 299.1937 PRESSURE: 382700 0 0 0 0 0 0 0 0 0 GPRESSURE: 382700 0 0 0 0 0 0 0 0 0 PRESSAVG: 382700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382700 0 0 0 0 0 0 0 0 0 ENERGY: 382700 1705.4023 3315.0720 3461.3706 701.4098 -36.2672 -1088.3605 0.0000 25195.6861 4970.1297 38224.4428 303.6032 33254.3130 38265.2019 299.1400 PRESSURE: 382800 0 0 0 0 0 0 0 0 0 GPRESSURE: 382800 0 0 0 0 0 0 0 0 0 PRESSAVG: 382800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382800 0 0 0 0 0 0 0 0 0 ENERGY: 382800 1776.4815 3308.9354 3485.0927 684.5667 -36.5610 -1079.7726 0.0000 25190.9537 4858.2241 38187.9207 296.7674 33329.6966 38227.6068 297.9883 PRESSURE: 382900 0 0 0 0 0 0 0 0 0 GPRESSURE: 382900 0 0 0 0 0 0 0 0 0 PRESSAVG: 382900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 382900 0 0 0 0 0 0 0 0 0 ENERGY: 382900 1735.5308 3347.8000 3489.7882 707.3905 -37.4455 -1114.5798 0.0000 25209.0448 4877.4553 38214.9844 297.9421 33337.5291 38259.6204 296.8635 PRESSURE: 383000 0 0 0 0 0 0 0 0 0 GPRESSURE: 383000 0 0 0 0 0 0 0 0 0 PRESSAVG: 383000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383000 0 0 0 0 0 0 0 0 0 TIMING: 383000 CPU: 4936.57, 0.0128725/step Wall: 4972.62, 0.0129696/step, 0.428718 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 383000 1796.7694 3357.2253 3476.4379 712.8908 -36.8924 -1119.7570 0.0000 25211.9765 4854.4748 38253.1253 296.5383 33398.6506 38294.4979 298.7243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 383000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 383000 WRITING COORDINATES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 383100 0 0 0 0 0 0 0 0 0 GPRESSURE: 383100 0 0 0 0 0 0 0 0 0 PRESSAVG: 383100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383100 0 0 0 0 0 0 0 0 0 ENERGY: 383100 1739.1839 3366.4057 3464.4833 715.6601 -36.9548 -1120.3845 0.0000 25225.3442 4975.8657 38329.6036 303.9536 33353.7379 38367.6672 299.9442 PRESSURE: 383200 0 0 0 0 0 0 0 0 0 GPRESSURE: 383200 0 0 0 0 0 0 0 0 0 PRESSAVG: 383200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383200 0 0 0 0 0 0 0 0 0 ENERGY: 383200 1783.3373 3389.9646 3489.9328 711.6829 -36.7040 -1107.6761 0.0000 25225.8298 4890.2232 38346.5906 298.7221 33456.3674 38387.2993 301.1446 PRESSURE: 383300 0 0 0 0 0 0 0 0 0 GPRESSURE: 383300 0 0 0 0 0 0 0 0 0 PRESSAVG: 383300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383300 0 0 0 0 0 0 0 0 0 ENERGY: 383300 1772.0247 3385.0197 3510.7353 717.7166 -35.9657 -1126.0419 0.0000 25195.7733 4925.8424 38345.1045 300.8979 33419.2620 38382.6253 303.7773 PRESSURE: 383400 0 0 0 0 0 0 0 0 0 GPRESSURE: 383400 0 0 0 0 0 0 0 0 0 PRESSAVG: 383400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383400 0 0 0 0 0 0 0 0 0 ENERGY: 383400 1802.0743 3388.6961 3502.0065 722.8197 -37.1755 -1095.7185 0.0000 25189.0860 4880.5139 38352.3024 298.1290 33471.7885 38391.3129 301.0593 PRESSURE: 383500 0 0 0 0 0 0 0 0 0 GPRESSURE: 383500 0 0 0 0 0 0 0 0 0 PRESSAVG: 383500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383500 0 0 0 0 0 0 0 0 0 ENERGY: 383500 1781.6961 3321.8668 3516.9618 727.5352 -36.5138 -1079.7892 0.0000 25185.7899 4894.5919 38312.1388 298.9889 33417.5468 38350.2603 301.1854 PRESSURE: 383600 0 0 0 0 0 0 0 0 0 GPRESSURE: 383600 0 0 0 0 0 0 0 0 0 PRESSAVG: 383600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383600 0 0 0 0 0 0 0 0 0 ENERGY: 383600 1699.6580 3333.6700 3487.7952 721.1050 -36.7498 -1130.2635 0.0000 25204.0435 4998.4637 38277.7221 305.3340 33279.2584 38321.2255 299.7039 PRESSURE: 383700 0 0 0 0 0 0 0 0 0 GPRESSURE: 383700 0 0 0 0 0 0 0 0 0 PRESSAVG: 383700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383700 0 0 0 0 0 0 0 0 0 ENERGY: 383700 1744.8698 3335.0937 3503.3810 705.3270 -36.1860 -1100.6689 0.0000 25179.9957 4891.3097 38223.1219 298.7884 33331.8122 38264.8032 298.0982 PRESSURE: 383800 0 0 0 0 0 0 0 0 0 GPRESSURE: 383800 0 0 0 0 0 0 0 0 0 PRESSAVG: 383800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383800 0 0 0 0 0 0 0 0 0 ENERGY: 383800 1708.9365 3316.8470 3490.1967 719.6323 -36.4169 -1053.1059 0.0000 25191.3243 4876.0452 38213.4593 297.8560 33337.4141 38249.9132 298.1342 PRESSURE: 383900 0 0 0 0 0 0 0 0 0 GPRESSURE: 383900 0 0 0 0 0 0 0 0 0 PRESSAVG: 383900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 383900 0 0 0 0 0 0 0 0 0 ENERGY: 383900 1794.5642 3277.4469 3471.6809 733.2613 -36.5560 -1084.9519 0.0000 25177.5059 4887.2261 38220.1774 298.5390 33332.9514 38259.6015 298.6433 PRESSURE: 384000 0 0 0 0 0 0 0 0 0 GPRESSURE: 384000 0 0 0 0 0 0 0 0 0 PRESSAVG: 384000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384000 0 0 0 0 0 0 0 0 0 TIMING: 384000 CPU: 4949.43, 0.0128552/step Wall: 4985.58, 0.0129557/step, 0.42466 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 384000 1748.6172 3305.7608 3477.9141 711.0101 -38.2227 -1116.0437 0.0000 25190.6711 4970.3231 38250.0301 303.6150 33279.7070 38290.6609 299.6256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 384000 WRITING COORDINATES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 384100 0 0 0 0 0 0 0 0 0 GPRESSURE: 384100 0 0 0 0 0 0 0 0 0 PRESSAVG: 384100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384100 0 0 0 0 0 0 0 0 0 ENERGY: 384100 1731.5247 3356.6053 3467.5420 712.4664 -38.9189 -1119.4383 0.0000 25195.3161 4942.3359 38247.4333 301.9054 33305.0974 38286.3410 300.0998 PRESSURE: 384200 0 0 0 0 0 0 0 0 0 GPRESSURE: 384200 0 0 0 0 0 0 0 0 0 PRESSAVG: 384200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384200 0 0 0 0 0 0 0 0 0 ENERGY: 384200 1759.6374 3389.0797 3476.7991 714.7129 -38.5282 -1109.1181 0.0000 25212.6283 4855.7184 38260.9294 296.6143 33405.2111 38298.9879 299.3367 LDB: ============= START OF LOAD BALANCING ============== 4989.54 LDB: ============== END OF LOAD BALANCING =============== 4989.54 LDB: =============== DONE WITH MIGRATION ================ 4989.54 PRESSURE: 384300 0 0 0 0 0 0 0 0 0 GPRESSURE: 384300 0 0 0 0 0 0 0 0 0 PRESSAVG: 384300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384300 0 0 0 0 0 0 0 0 0 ENERGY: 384300 1787.5697 3357.0404 3480.3936 715.8649 -36.7602 -1074.2158 0.0000 25198.3025 4877.1968 38305.3919 297.9263 33428.1951 38343.6447 300.1643 LDB: ============= START OF LOAD BALANCING ============== 4990.86 LDB: ============== END OF LOAD BALANCING =============== 4990.86 LDB: =============== DONE WITH MIGRATION ================ 4990.86 PRESSURE: 384400 0 0 0 0 0 0 0 0 0 GPRESSURE: 384400 0 0 0 0 0 0 0 0 0 PRESSAVG: 384400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384400 0 0 0 0 0 0 0 0 0 ENERGY: 384400 1723.1521 3348.0142 3502.7746 727.3162 -36.8576 -1114.5061 0.0000 25182.5242 4953.7938 38286.2115 302.6053 33332.4177 38329.2327 299.3693 PRESSURE: 384500 0 0 0 0 0 0 0 0 0 GPRESSURE: 384500 0 0 0 0 0 0 0 0 0 PRESSAVG: 384500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384500 0 0 0 0 0 0 0 0 0 ENERGY: 384500 1723.4529 3418.5278 3496.2570 732.7314 -36.9899 -1046.4220 0.0000 25175.0060 4825.4385 38288.0017 294.7646 33462.5632 38325.6169 299.5235 PRESSURE: 384600 0 0 0 0 0 0 0 0 0 GPRESSURE: 384600 0 0 0 0 0 0 0 0 0 PRESSAVG: 384600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384600 0 0 0 0 0 0 0 0 0 ENERGY: 384600 1776.6616 3377.8310 3483.2270 705.6169 -38.3714 -1065.9554 0.0000 25198.0353 4861.0104 38298.0554 296.9376 33437.0450 38333.0519 299.1095 PRESSURE: 384700 0 0 0 0 0 0 0 0 0 GPRESSURE: 384700 0 0 0 0 0 0 0 0 0 PRESSAVG: 384700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384700 0 0 0 0 0 0 0 0 0 ENERGY: 384700 1735.2385 3389.5737 3480.0787 708.4427 -38.2967 -1047.3004 0.0000 25207.0773 4867.2341 38302.0480 297.3178 33434.8138 38337.3605 300.9162 PRESSURE: 384800 0 0 0 0 0 0 0 0 0 GPRESSURE: 384800 0 0 0 0 0 0 0 0 0 PRESSAVG: 384800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384800 0 0 0 0 0 0 0 0 0 ENERGY: 384800 1727.4863 3335.6004 3492.3722 727.1267 -38.1144 -1101.9181 0.0000 25217.9242 4905.9286 38266.4060 299.6814 33360.4774 38304.5002 300.4484 PRESSURE: 384900 0 0 0 0 0 0 0 0 0 GPRESSURE: 384900 0 0 0 0 0 0 0 0 0 PRESSAVG: 384900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 384900 0 0 0 0 0 0 0 0 0 ENERGY: 384900 1725.9157 3310.7280 3501.8692 712.4754 -38.3616 -1078.0054 0.0000 25232.6849 4842.0141 38209.3203 295.7772 33367.3062 38245.2861 298.4499 PRESSURE: 385000 0 0 0 0 0 0 0 0 0 GPRESSURE: 385000 0 0 0 0 0 0 0 0 0 PRESSAVG: 385000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385000 0 0 0 0 0 0 0 0 0 TIMING: 385000 CPU: 4962.32, 0.0128969/step Wall: 4998.58, 0.0129993/step, 0.422476 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 385000 1756.4366 3311.6727 3466.3071 745.8705 -38.6966 -1099.7294 0.0000 25211.5612 4851.1659 38204.5879 296.3362 33353.4220 38237.5840 298.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 385100 0 0 0 0 0 0 0 0 0 GPRESSURE: 385100 0 0 0 0 0 0 0 0 0 PRESSAVG: 385100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385100 0 0 0 0 0 0 0 0 0 ENERGY: 385100 1678.7303 3359.7130 3453.1596 698.5362 -37.5584 -1092.5480 0.0000 25198.6325 4946.5955 38205.2607 302.1656 33258.6652 38244.5630 299.8220 PRESSURE: 385200 0 0 0 0 0 0 0 0 0 GPRESSURE: 385200 0 0 0 0 0 0 0 0 0 PRESSAVG: 385200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385200 0 0 0 0 0 0 0 0 0 ENERGY: 385200 1740.4890 3312.7642 3448.0178 707.9529 -36.6063 -1102.9505 0.0000 25202.2387 4997.5846 38269.4906 305.2803 33271.9059 38313.2773 297.5547 PRESSURE: 385300 0 0 0 0 0 0 0 0 0 GPRESSURE: 385300 0 0 0 0 0 0 0 0 0 PRESSAVG: 385300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385300 0 0 0 0 0 0 0 0 0 ENERGY: 385300 1704.1184 3359.6463 3485.5279 730.1317 -36.3388 -1120.9925 0.0000 25195.8045 4891.9074 38209.8048 298.8249 33317.8975 38245.8222 298.8063 PRESSURE: 385400 0 0 0 0 0 0 0 0 0 GPRESSURE: 385400 0 0 0 0 0 0 0 0 0 PRESSAVG: 385400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385400 0 0 0 0 0 0 0 0 0 ENERGY: 385400 1762.1236 3326.5813 3482.9966 711.8463 -37.1814 -1107.8479 0.0000 25191.7994 4881.8202 38212.1381 298.2088 33330.3179 38253.2139 297.8883 PRESSURE: 385500 0 0 0 0 0 0 0 0 0 GPRESSURE: 385500 0 0 0 0 0 0 0 0 0 PRESSAVG: 385500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385500 0 0 0 0 0 0 0 0 0 ENERGY: 385500 1731.9807 3370.2013 3464.5417 714.9357 -36.7199 -1093.2040 0.0000 25191.3486 4807.1409 38150.2249 293.6469 33343.0841 38188.9621 298.7443 PRESSURE: 385600 0 0 0 0 0 0 0 0 0 GPRESSURE: 385600 0 0 0 0 0 0 0 0 0 PRESSAVG: 385600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385600 0 0 0 0 0 0 0 0 0 ENERGY: 385600 1732.4024 3396.8749 3474.5356 681.8068 -37.1198 -1103.0375 0.0000 25184.4404 4818.8344 38148.7372 294.3612 33329.9028 38188.0848 296.1597 PRESSURE: 385700 0 0 0 0 0 0 0 0 0 GPRESSURE: 385700 0 0 0 0 0 0 0 0 0 PRESSAVG: 385700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385700 0 0 0 0 0 0 0 0 0 ENERGY: 385700 1684.5643 3344.8987 3484.1034 688.8269 -37.7886 -1092.1842 0.0000 25179.4272 4886.9005 38138.7483 298.5191 33251.8478 38178.9422 295.8982 PRESSURE: 385800 0 0 0 0 0 0 0 0 0 GPRESSURE: 385800 0 0 0 0 0 0 0 0 0 PRESSAVG: 385800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385800 0 0 0 0 0 0 0 0 0 ENERGY: 385800 1686.3042 3284.8424 3493.6913 725.3812 -37.6697 -1053.1287 0.0000 25172.3962 4840.7032 38112.5202 295.6971 33271.8169 38152.6347 296.4468 PRESSURE: 385900 0 0 0 0 0 0 0 0 0 GPRESSURE: 385900 0 0 0 0 0 0 0 0 0 PRESSAVG: 385900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 385900 0 0 0 0 0 0 0 0 0 ENERGY: 385900 1699.4941 3286.6387 3500.7300 700.2507 -36.8014 -1076.2100 0.0000 25199.5370 4815.9259 38089.5650 294.1836 33273.6391 38130.8854 296.2489 PRESSURE: 386000 0 0 0 0 0 0 0 0 0 GPRESSURE: 386000 0 0 0 0 0 0 0 0 0 PRESSAVG: 386000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386000 0 0 0 0 0 0 0 0 0 TIMING: 386000 CPU: 4975.24, 0.0129129/step Wall: 5011.59, 0.0130082/step, 0.419152 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 386000 1714.6308 3347.8629 3529.0084 698.2824 -37.3709 -1102.1760 0.0000 25206.1582 4826.5561 38182.9518 294.8329 33356.3958 38220.4345 295.3299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 386000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 386000 WRITING COORDINATES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386100 0 0 0 0 0 0 0 0 0 GPRESSURE: 386100 0 0 0 0 0 0 0 0 0 PRESSAVG: 386100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386100 0 0 0 0 0 0 0 0 0 ENERGY: 386100 1748.5835 3400.5090 3521.0504 679.6274 -36.4303 -1058.2891 0.0000 25182.9788 4875.2782 38313.3079 297.8091 33438.0297 38350.4485 298.0785 PRESSURE: 386200 0 0 0 0 0 0 0 0 0 GPRESSURE: 386200 0 0 0 0 0 0 0 0 0 PRESSAVG: 386200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386200 0 0 0 0 0 0 0 0 0 ENERGY: 386200 1734.0572 3463.1293 3470.1355 707.4970 -38.0345 -1093.9743 0.0000 25197.0665 4840.9327 38280.8096 295.7111 33439.8769 38318.3121 299.9731 PRESSURE: 386300 0 0 0 0 0 0 0 0 0 GPRESSURE: 386300 0 0 0 0 0 0 0 0 0 PRESSAVG: 386300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386300 0 0 0 0 0 0 0 0 0 ENERGY: 386300 1665.2916 3362.1095 3521.6292 717.6983 -38.1249 -1072.5852 0.0000 25180.8779 4860.2559 38197.1523 296.8915 33336.8964 38242.5477 299.4328 PRESSURE: 386400 0 0 0 0 0 0 0 0 0 GPRESSURE: 386400 0 0 0 0 0 0 0 0 0 PRESSAVG: 386400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386400 0 0 0 0 0 0 0 0 0 ENERGY: 386400 1710.6424 3335.4352 3491.0566 717.7500 -37.6373 -1106.7917 0.0000 25196.6437 4868.8998 38175.9988 297.4195 33307.0990 38214.8461 297.9192 PRESSURE: 386500 0 0 0 0 0 0 0 0 0 GPRESSURE: 386500 0 0 0 0 0 0 0 0 0 PRESSAVG: 386500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386500 0 0 0 0 0 0 0 0 0 ENERGY: 386500 1700.8203 3382.7802 3497.4805 692.8987 -36.4137 -1072.5639 0.0000 25188.2794 4872.4361 38225.7175 297.6355 33353.2814 38263.6186 298.7124 PRESSURE: 386600 0 0 0 0 0 0 0 0 0 GPRESSURE: 386600 0 0 0 0 0 0 0 0 0 PRESSAVG: 386600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386600 0 0 0 0 0 0 0 0 0 ENERGY: 386600 1752.3244 3328.8929 3467.4773 695.2277 -37.8618 -1083.6915 0.0000 25210.2920 4864.4812 38197.1424 297.1496 33332.6612 38238.9198 297.6303 PRESSURE: 386700 0 0 0 0 0 0 0 0 0 GPRESSURE: 386700 0 0 0 0 0 0 0 0 0 PRESSAVG: 386700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386700 0 0 0 0 0 0 0 0 0 ENERGY: 386700 1743.4185 3398.6634 3488.2944 726.5796 -38.1272 -1115.1704 0.0000 25209.3460 4783.4230 38196.4272 292.1981 33413.0042 38230.4173 298.7694 PRESSURE: 386800 0 0 0 0 0 0 0 0 0 GPRESSURE: 386800 0 0 0 0 0 0 0 0 0 PRESSAVG: 386800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386800 0 0 0 0 0 0 0 0 0 ENERGY: 386800 1736.8142 3337.4771 3496.6055 724.6514 -37.4205 -1112.5415 0.0000 25227.7340 4878.2628 38251.5831 297.9914 33373.3204 38285.2168 296.7588 PRESSURE: 386900 0 0 0 0 0 0 0 0 0 GPRESSURE: 386900 0 0 0 0 0 0 0 0 0 PRESSAVG: 386900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 386900 0 0 0 0 0 0 0 0 0 ENERGY: 386900 1748.9979 3397.8523 3496.6378 747.6689 -38.0142 -1151.3737 0.0000 25228.4975 4877.1836 38307.4502 297.9255 33430.2665 38339.0824 300.2327 PRESSURE: 387000 0 0 0 0 0 0 0 0 0 GPRESSURE: 387000 0 0 0 0 0 0 0 0 0 PRESSAVG: 387000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387000 0 0 0 0 0 0 0 0 0 TIMING: 387000 CPU: 4988.11, 0.0128741/step Wall: 5024.56, 0.0129708/step, 0.414345 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 387000 1732.9612 3265.1362 3460.0620 750.1643 -36.5877 -1082.1280 0.0000 25194.2047 4990.5951 38274.4077 304.8533 33283.8125 38317.3867 300.7319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 387000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 387000 WRITING COORDINATES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 387100 0 0 0 0 0 0 0 0 0 GPRESSURE: 387100 0 0 0 0 0 0 0 0 0 PRESSAVG: 387100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387100 0 0 0 0 0 0 0 0 0 ENERGY: 387100 1727.4790 3303.3588 3468.8133 728.5354 -36.8919 -1050.9353 0.0000 25188.7012 4853.0588 38182.1193 296.4518 33329.0605 38219.6317 299.3217 PRESSURE: 387200 0 0 0 0 0 0 0 0 0 GPRESSURE: 387200 0 0 0 0 0 0 0 0 0 PRESSAVG: 387200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387200 0 0 0 0 0 0 0 0 0 ENERGY: 387200 1730.0747 3302.9453 3509.2482 725.8453 -37.7010 -1093.5236 0.0000 25177.2966 4892.7538 38206.9395 298.8766 33314.1857 38248.4701 297.4485 PRESSURE: 387300 0 0 0 0 0 0 0 0 0 GPRESSURE: 387300 0 0 0 0 0 0 0 0 0 PRESSAVG: 387300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387300 0 0 0 0 0 0 0 0 0 ENERGY: 387300 1807.7669 3351.9044 3488.6448 679.8255 -37.7497 -1114.5875 0.0000 25193.9370 4872.7036 38242.4450 297.6519 33369.7414 38283.0084 297.5759 PRESSURE: 387400 0 0 0 0 0 0 0 0 0 GPRESSURE: 387400 0 0 0 0 0 0 0 0 0 PRESSAVG: 387400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387400 0 0 0 0 0 0 0 0 0 ENERGY: 387400 1790.0063 3379.3608 3487.0275 703.5119 -37.7821 -1135.1284 0.0000 25200.9685 4907.6054 38295.5699 299.7839 33387.9645 38333.3909 301.2587 PRESSURE: 387500 0 0 0 0 0 0 0 0 0 GPRESSURE: 387500 0 0 0 0 0 0 0 0 0 PRESSAVG: 387500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387500 0 0 0 0 0 0 0 0 0 ENERGY: 387500 1780.0412 3322.4101 3497.8082 709.0544 -37.0040 -1120.7124 0.0000 25218.4049 4856.5417 38226.5442 296.6646 33370.0025 38269.0010 298.8605 PRESSURE: 387600 0 0 0 0 0 0 0 0 0 GPRESSURE: 387600 0 0 0 0 0 0 0 0 0 PRESSAVG: 387600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387600 0 0 0 0 0 0 0 0 0 ENERGY: 387600 1765.2812 3362.5706 3511.3973 693.8260 -38.2075 -1101.2130 0.0000 25197.1709 4906.6441 38297.4697 299.7251 33390.8256 38338.5211 298.9843 PRESSURE: 387700 0 0 0 0 0 0 0 0 0 GPRESSURE: 387700 0 0 0 0 0 0 0 0 0 PRESSAVG: 387700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387700 0 0 0 0 0 0 0 0 0 ENERGY: 387700 1791.5048 3417.2960 3512.5617 702.2924 -37.6964 -1076.9873 0.0000 25184.7336 4864.5207 38358.2255 297.1520 33493.7048 38398.8356 301.4419 PRESSURE: 387800 0 0 0 0 0 0 0 0 0 GPRESSURE: 387800 0 0 0 0 0 0 0 0 0 PRESSAVG: 387800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387800 0 0 0 0 0 0 0 0 0 ENERGY: 387800 1750.9056 3291.3656 3521.3933 736.6901 -37.4001 -1117.6340 0.0000 25207.2925 4927.4589 38280.0719 300.9966 33352.6130 38320.3790 300.9191 PRESSURE: 387900 0 0 0 0 0 0 0 0 0 GPRESSURE: 387900 0 0 0 0 0 0 0 0 0 PRESSAVG: 387900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 387900 0 0 0 0 0 0 0 0 0 ENERGY: 387900 1795.3174 3286.2413 3508.8043 728.3734 -38.0056 -1082.1529 0.0000 25199.2842 4818.3507 38216.2129 294.3317 33397.8622 38257.3241 299.3382 PRESSURE: 388000 0 0 0 0 0 0 0 0 0 GPRESSURE: 388000 0 0 0 0 0 0 0 0 0 PRESSAVG: 388000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388000 0 0 0 0 0 0 0 0 0 TIMING: 388000 CPU: 5001.01, 0.0128989/step Wall: 5037.55, 0.0129932/step, 0.411451 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 388000 1758.9662 3263.9985 3482.5953 734.7978 -37.4605 -1117.7128 0.0000 25182.2540 4919.0964 38186.5349 300.4858 33267.4385 38224.5755 297.9920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 388000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 388000 WRITING COORDINATES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 388100 0 0 0 0 0 0 0 0 0 GPRESSURE: 388100 0 0 0 0 0 0 0 0 0 PRESSAVG: 388100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388100 0 0 0 0 0 0 0 0 0 ENERGY: 388100 1760.0474 3335.5830 3478.4314 740.0522 -36.9072 -1105.2264 0.0000 25199.2357 4801.5967 38172.8129 293.3083 33371.2162 38214.9191 297.9113 PRESSURE: 388200 0 0 0 0 0 0 0 0 0 GPRESSURE: 388200 0 0 0 0 0 0 0 0 0 PRESSAVG: 388200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388200 0 0 0 0 0 0 0 0 0 ENERGY: 388200 1732.9589 3304.7951 3511.1807 690.1940 -37.5847 -1101.9781 0.0000 25199.3057 4940.7701 38239.6416 301.8097 33298.8715 38280.3377 297.8780 LDB: ============= START OF LOAD BALANCING ============== 5041.52 LDB: ============== END OF LOAD BALANCING =============== 5041.52 LDB: =============== DONE WITH MIGRATION ================ 5041.52 PRESSURE: 388300 0 0 0 0 0 0 0 0 0 GPRESSURE: 388300 0 0 0 0 0 0 0 0 0 PRESSAVG: 388300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388300 0 0 0 0 0 0 0 0 0 ENERGY: 388300 1734.3371 3325.9128 3490.8168 691.8915 -36.4684 -1147.4254 0.0000 25208.8334 4924.8806 38192.7784 300.8391 33267.8977 38233.0372 297.1322 LDB: ============= START OF LOAD BALANCING ============== 5042.84 LDB: ============== END OF LOAD BALANCING =============== 5042.84 LDB: =============== DONE WITH MIGRATION ================ 5042.84 PRESSURE: 388400 0 0 0 0 0 0 0 0 0 GPRESSURE: 388400 0 0 0 0 0 0 0 0 0 PRESSAVG: 388400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388400 0 0 0 0 0 0 0 0 0 ENERGY: 388400 1744.3937 3286.6708 3499.9118 738.1377 -36.2913 -1131.5442 0.0000 25214.3864 4810.8764 38126.5413 293.8751 33315.6648 38166.1391 297.8784 PRESSURE: 388500 0 0 0 0 0 0 0 0 0 GPRESSURE: 388500 0 0 0 0 0 0 0 0 0 PRESSAVG: 388500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388500 0 0 0 0 0 0 0 0 0 ENERGY: 388500 1747.4167 3290.1502 3499.0128 686.4722 -36.4427 -1108.0962 0.0000 25202.8548 4813.0166 38094.3845 294.0058 33281.3678 38134.7017 294.2817 PRESSURE: 388600 0 0 0 0 0 0 0 0 0 GPRESSURE: 388600 0 0 0 0 0 0 0 0 0 PRESSAVG: 388600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388600 0 0 0 0 0 0 0 0 0 ENERGY: 388600 1713.6776 3263.0610 3445.0216 729.4258 -36.7384 -1106.8788 0.0000 25208.9542 4876.7253 38093.2482 297.8975 33216.5229 38135.0544 293.4838 PRESSURE: 388700 0 0 0 0 0 0 0 0 0 GPRESSURE: 388700 0 0 0 0 0 0 0 0 0 PRESSAVG: 388700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388700 0 0 0 0 0 0 0 0 0 ENERGY: 388700 1741.8134 3314.0586 3472.5898 727.1019 -36.1957 -1087.1323 0.0000 25184.5672 4798.2803 38115.0833 293.1057 33316.8030 38150.3100 295.7570 PRESSURE: 388800 0 0 0 0 0 0 0 0 0 GPRESSURE: 388800 0 0 0 0 0 0 0 0 0 PRESSAVG: 388800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388800 0 0 0 0 0 0 0 0 0 ENERGY: 388800 1752.5499 3313.3399 3475.2510 693.9186 -35.9495 -1111.7934 0.0000 25217.8977 4878.8894 38184.1036 298.0297 33305.2143 38223.1655 295.3012 PRESSURE: 388900 0 0 0 0 0 0 0 0 0 GPRESSURE: 388900 0 0 0 0 0 0 0 0 0 PRESSAVG: 388900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 388900 0 0 0 0 0 0 0 0 0 ENERGY: 388900 1811.9327 3338.3719 3467.9812 698.8663 -36.4090 -1111.0772 0.0000 25213.0510 4831.5382 38214.2551 295.1372 33382.7169 38250.1314 297.3754 PRESSURE: 389000 0 0 0 0 0 0 0 0 0 GPRESSURE: 389000 0 0 0 0 0 0 0 0 0 PRESSAVG: 389000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389000 0 0 0 0 0 0 0 0 0 TIMING: 389000 CPU: 5013.92, 0.0129053/step Wall: 5050.55, 0.0130025/step, 0.408133 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 389000 1737.4899 3273.0834 3510.6256 723.3705 -34.7402 -1112.7061 0.0000 25216.6218 4916.8702 38230.6150 300.3498 33313.7448 38270.5017 298.6317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 389000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 389000 WRITING COORDINATES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 389100 0 0 0 0 0 0 0 0 0 GPRESSURE: 389100 0 0 0 0 0 0 0 0 0 PRESSAVG: 389100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389100 0 0 0 0 0 0 0 0 0 ENERGY: 389100 1758.9836 3324.5006 3517.3645 695.0465 -34.4012 -1070.0993 0.0000 25196.6922 4924.6266 38312.7134 300.8236 33388.0869 38349.8343 300.1216 PRESSURE: 389200 0 0 0 0 0 0 0 0 0 GPRESSURE: 389200 0 0 0 0 0 0 0 0 0 PRESSAVG: 389200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389200 0 0 0 0 0 0 0 0 0 ENERGY: 389200 1721.7834 3367.7647 3526.5249 706.2739 -35.4005 -1118.8143 0.0000 25212.1471 4946.2033 38326.4826 302.1416 33380.2793 38369.1942 301.8456 PRESSURE: 389300 0 0 0 0 0 0 0 0 0 GPRESSURE: 389300 0 0 0 0 0 0 0 0 0 PRESSAVG: 389300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389300 0 0 0 0 0 0 0 0 0 ENERGY: 389300 1773.2480 3372.2992 3507.8479 698.4189 -36.3610 -1118.2918 0.0000 25218.8669 4889.1308 38305.1587 298.6553 33416.0279 38345.4187 301.1902 PRESSURE: 389400 0 0 0 0 0 0 0 0 0 GPRESSURE: 389400 0 0 0 0 0 0 0 0 0 PRESSAVG: 389400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389400 0 0 0 0 0 0 0 0 0 ENERGY: 389400 1767.0852 3325.7518 3501.3540 739.6089 -36.2648 -1151.4927 0.0000 25210.0364 4820.3178 38176.3966 294.4518 33356.0788 38211.9630 299.1138 PRESSURE: 389500 0 0 0 0 0 0 0 0 0 GPRESSURE: 389500 0 0 0 0 0 0 0 0 0 PRESSAVG: 389500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389500 0 0 0 0 0 0 0 0 0 ENERGY: 389500 1769.7808 3315.8826 3495.2784 687.4400 -36.3633 -1107.3269 0.0000 25186.0285 4910.3172 38221.0374 299.9495 33310.7202 38259.0224 298.0643 PRESSURE: 389600 0 0 0 0 0 0 0 0 0 GPRESSURE: 389600 0 0 0 0 0 0 0 0 0 PRESSAVG: 389600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389600 0 0 0 0 0 0 0 0 0 ENERGY: 389600 1801.3337 3339.1984 3490.4109 722.5950 -37.1327 -1126.6921 0.0000 25188.9260 4832.4988 38211.1379 295.1959 33378.6391 38246.1703 298.8588 PRESSURE: 389700 0 0 0 0 0 0 0 0 0 GPRESSURE: 389700 0 0 0 0 0 0 0 0 0 PRESSAVG: 389700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389700 0 0 0 0 0 0 0 0 0 ENERGY: 389700 1771.1308 3296.4063 3486.4428 727.4527 -36.6778 -1104.2670 0.0000 25202.7999 4883.9141 38227.2018 298.3367 33343.2877 38260.8968 298.2854 PRESSURE: 389800 0 0 0 0 0 0 0 0 0 GPRESSURE: 389800 0 0 0 0 0 0 0 0 0 PRESSAVG: 389800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389800 0 0 0 0 0 0 0 0 0 ENERGY: 389800 1789.3637 3300.6856 3446.0446 749.5010 -35.7515 -1057.6168 0.0000 25154.4545 4879.9164 38226.5977 298.0925 33346.6812 38263.5604 298.5319 PRESSURE: 389900 0 0 0 0 0 0 0 0 0 GPRESSURE: 389900 0 0 0 0 0 0 0 0 0 PRESSAVG: 389900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 389900 0 0 0 0 0 0 0 0 0 ENERGY: 389900 1736.8942 3315.9159 3476.9465 737.7284 -36.8078 -1097.8132 0.0000 25178.5418 4867.1170 38178.5227 297.3106 33311.4057 38221.8051 297.8171 PRESSURE: 390000 0 0 0 0 0 0 0 0 0 GPRESSURE: 390000 0 0 0 0 0 0 0 0 0 PRESSAVG: 390000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390000 0 0 0 0 0 0 0 0 0 TIMING: 390000 CPU: 5026.81, 0.0128924/step Wall: 5063.54, 0.0129872/step, 0.404046 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390000 1768.7812 3303.8856 3463.9042 726.8204 -35.5825 -1087.8830 0.0000 25194.5870 4877.9134 38212.4262 297.9701 33334.5129 38250.7821 297.3538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 390100 0 0 0 0 0 0 0 0 0 GPRESSURE: 390100 0 0 0 0 0 0 0 0 0 PRESSAVG: 390100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390100 0 0 0 0 0 0 0 0 0 ENERGY: 390100 1721.3152 3320.9393 3475.0837 696.4340 -36.7393 -1071.0287 0.0000 25183.5429 4886.2945 38175.8417 298.4821 33289.5472 38210.2120 297.2980 PRESSURE: 390200 0 0 0 0 0 0 0 0 0 GPRESSURE: 390200 0 0 0 0 0 0 0 0 0 PRESSAVG: 390200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390200 0 0 0 0 0 0 0 0 0 ENERGY: 390200 1722.2213 3339.5801 3441.1318 727.6564 -36.7214 -1108.3516 0.0000 25203.8403 4838.1900 38127.5470 295.5436 33289.3569 38165.3274 296.2107 PRESSURE: 390300 0 0 0 0 0 0 0 0 0 GPRESSURE: 390300 0 0 0 0 0 0 0 0 0 PRESSAVG: 390300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390300 0 0 0 0 0 0 0 0 0 ENERGY: 390300 1720.3517 3306.3675 3468.1563 710.4979 -37.5949 -1090.9110 0.0000 25205.3386 4879.4299 38161.6360 298.0627 33282.2061 38198.3023 296.7809 PRESSURE: 390400 0 0 0 0 0 0 0 0 0 GPRESSURE: 390400 0 0 0 0 0 0 0 0 0 PRESSAVG: 390400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390400 0 0 0 0 0 0 0 0 0 ENERGY: 390400 1765.1016 3311.9194 3441.2407 727.4145 -37.1344 -1112.7701 0.0000 25191.0071 4889.8046 38176.5835 298.6965 33286.7789 38213.0458 298.5345 PRESSURE: 390500 0 0 0 0 0 0 0 0 0 GPRESSURE: 390500 0 0 0 0 0 0 0 0 0 PRESSAVG: 390500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390500 0 0 0 0 0 0 0 0 0 ENERGY: 390500 1784.8908 3334.4317 3453.9823 698.9342 -37.0141 -1110.7000 0.0000 25197.8966 4890.6747 38213.0962 298.7496 33322.4215 38254.3196 297.7484 PRESSURE: 390600 0 0 0 0 0 0 0 0 0 GPRESSURE: 390600 0 0 0 0 0 0 0 0 0 PRESSAVG: 390600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390600 0 0 0 0 0 0 0 0 0 ENERGY: 390600 1731.0757 3341.3028 3488.6028 698.5285 -36.5784 -1061.6373 0.0000 25193.6531 4822.8560 38177.8031 294.6069 33354.9471 38215.4213 298.1240 PRESSURE: 390700 0 0 0 0 0 0 0 0 0 GPRESSURE: 390700 0 0 0 0 0 0 0 0 0 PRESSAVG: 390700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390700 0 0 0 0 0 0 0 0 0 ENERGY: 390700 1773.2818 3313.9667 3485.8189 714.3846 -37.1860 -1108.3235 0.0000 25222.3974 4829.6921 38194.0321 295.0245 33364.3399 38232.0215 297.9279 PRESSURE: 390800 0 0 0 0 0 0 0 0 0 GPRESSURE: 390800 0 0 0 0 0 0 0 0 0 PRESSAVG: 390800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390800 0 0 0 0 0 0 0 0 0 ENERGY: 390800 1761.8916 3290.2409 3476.4617 684.9458 -36.5660 -1075.9798 0.0000 25227.8032 4851.8181 38180.6155 296.3761 33328.7974 38217.0355 296.2506 PRESSURE: 390900 0 0 0 0 0 0 0 0 0 GPRESSURE: 390900 0 0 0 0 0 0 0 0 0 PRESSAVG: 390900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 390900 0 0 0 0 0 0 0 0 0 ENERGY: 390900 1714.7818 3321.8996 3505.2537 736.9190 -36.5953 -1053.8828 0.0000 25188.1353 4819.0531 38195.5643 294.3746 33376.5112 38232.0020 297.2374 PRESSURE: 391000 0 0 0 0 0 0 0 0 0 GPRESSURE: 391000 0 0 0 0 0 0 0 0 0 PRESSAVG: 391000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391000 0 0 0 0 0 0 0 0 0 TIMING: 391000 CPU: 5039.68, 0.0128709/step Wall: 5076.51, 0.0129678/step, 0.399842 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 391000 1716.8797 3325.0815 3476.3753 725.9343 -36.2645 -1074.8347 0.0000 25177.1261 4877.4233 38187.7208 297.9402 33310.2975 38227.9273 298.8321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 391000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 391000 WRITING COORDINATES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391100 0 0 0 0 0 0 0 0 0 GPRESSURE: 391100 0 0 0 0 0 0 0 0 0 PRESSAVG: 391100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391100 0 0 0 0 0 0 0 0 0 ENERGY: 391100 1716.2248 3409.5188 3433.8820 713.7984 -36.6088 -1067.0580 0.0000 25174.9999 4914.5317 38259.2889 300.2070 33344.7572 38305.2007 298.4986 PRESSURE: 391200 0 0 0 0 0 0 0 0 0 GPRESSURE: 391200 0 0 0 0 0 0 0 0 0 PRESSAVG: 391200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391200 0 0 0 0 0 0 0 0 0 ENERGY: 391200 1740.1099 3300.6608 3487.0519 707.9402 -35.5837 -1087.0962 0.0000 25195.8344 4929.7115 38238.6288 301.1342 33308.9172 38275.2623 298.5342 PRESSURE: 391300 0 0 0 0 0 0 0 0 0 GPRESSURE: 391300 0 0 0 0 0 0 0 0 0 PRESSAVG: 391300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391300 0 0 0 0 0 0 0 0 0 ENERGY: 391300 1737.4122 3364.4963 3507.0133 700.3543 -36.0264 -1029.8334 0.0000 25182.1477 4890.3639 38315.9278 298.7306 33425.5639 38356.3169 299.0172 PRESSURE: 391400 0 0 0 0 0 0 0 0 0 GPRESSURE: 391400 0 0 0 0 0 0 0 0 0 PRESSAVG: 391400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391400 0 0 0 0 0 0 0 0 0 ENERGY: 391400 1728.1626 3328.3392 3505.8774 710.9823 -35.7460 -1073.1963 0.0000 25209.6821 4899.8056 38273.9070 299.3074 33374.1013 38313.5538 299.6239 PRESSURE: 391500 0 0 0 0 0 0 0 0 0 GPRESSURE: 391500 0 0 0 0 0 0 0 0 0 PRESSAVG: 391500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391500 0 0 0 0 0 0 0 0 0 ENERGY: 391500 1808.1712 3329.5851 3519.5540 751.9542 -35.1954 -1110.4951 0.0000 25210.5005 4787.6216 38261.6961 292.4546 33474.0745 38298.9971 297.9832 PRESSURE: 391600 0 0 0 0 0 0 0 0 0 GPRESSURE: 391600 0 0 0 0 0 0 0 0 0 PRESSAVG: 391600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391600 0 0 0 0 0 0 0 0 0 ENERGY: 391600 1801.3671 3299.5145 3507.4229 720.9419 -34.9736 -1082.3829 0.0000 25197.9381 4843.8698 38253.6978 295.8905 33409.8281 38293.6386 299.1234 PRESSURE: 391700 0 0 0 0 0 0 0 0 0 GPRESSURE: 391700 0 0 0 0 0 0 0 0 0 PRESSAVG: 391700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391700 0 0 0 0 0 0 0 0 0 ENERGY: 391700 1762.7514 3314.4971 3474.8790 726.4950 -36.1771 -1091.5143 0.0000 25183.9430 4852.4395 38187.3136 296.4140 33334.8741 38229.1477 298.6512 PRESSURE: 391800 0 0 0 0 0 0 0 0 0 GPRESSURE: 391800 0 0 0 0 0 0 0 0 0 PRESSAVG: 391800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391800 0 0 0 0 0 0 0 0 0 ENERGY: 391800 1719.9112 3365.3113 3459.4936 692.3534 -35.6137 -1057.6026 0.0000 25192.9357 4833.7356 38170.5246 295.2715 33336.7889 38211.8877 296.9025 PRESSURE: 391900 0 0 0 0 0 0 0 0 0 GPRESSURE: 391900 0 0 0 0 0 0 0 0 0 PRESSAVG: 391900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 391900 0 0 0 0 0 0 0 0 0 ENERGY: 391900 1736.2670 3322.6305 3489.6062 698.6362 -35.4044 -1072.0893 0.0000 25182.9704 4891.5038 38214.1204 298.8003 33322.6166 38250.2811 298.7906 PRESSURE: 392000 0 0 0 0 0 0 0 0 0 GPRESSURE: 392000 0 0 0 0 0 0 0 0 0 PRESSAVG: 392000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392000 0 0 0 0 0 0 0 0 0 TIMING: 392000 CPU: 5052.52, 0.0128458/step Wall: 5089.45, 0.0129423/step, 0.395458 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 392000 1770.0265 3312.1619 3497.0718 717.9242 -35.2880 -1123.5315 0.0000 25193.6263 4910.1286 38242.1197 299.9380 33331.9912 38282.9909 297.7524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 392000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 392000 WRITING COORDINATES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 392100 0 0 0 0 0 0 0 0 0 GPRESSURE: 392100 0 0 0 0 0 0 0 0 0 PRESSAVG: 392100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392100 0 0 0 0 0 0 0 0 0 ENERGY: 392100 1760.8525 3294.9363 3518.4298 740.3810 -35.3899 -1076.4594 0.0000 25181.6991 4847.3088 38231.7581 296.1006 33384.4494 38270.7097 298.5668 PRESSURE: 392200 0 0 0 0 0 0 0 0 0 GPRESSURE: 392200 0 0 0 0 0 0 0 0 0 PRESSAVG: 392200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392200 0 0 0 0 0 0 0 0 0 ENERGY: 392200 1760.3252 3387.6095 3497.3987 729.1822 -35.8109 -1115.2924 0.0000 25184.0879 4889.6586 38297.1588 298.6876 33407.5002 38338.2668 300.7806 LDB: ============= START OF LOAD BALANCING ============== 5093.42 LDB: ============== END OF LOAD BALANCING =============== 5093.42 LDB: =============== DONE WITH MIGRATION ================ 5093.42 PRESSURE: 392300 0 0 0 0 0 0 0 0 0 GPRESSURE: 392300 0 0 0 0 0 0 0 0 0 PRESSAVG: 392300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392300 0 0 0 0 0 0 0 0 0 ENERGY: 392300 1762.3254 3359.0935 3492.1243 714.0807 -35.1949 -1101.8862 0.0000 25192.9106 4988.3347 38371.7881 304.7152 33383.4534 38412.0204 302.4448 LDB: ============= START OF LOAD BALANCING ============== 5094.73 LDB: ============== END OF LOAD BALANCING =============== 5094.73 LDB: =============== DONE WITH MIGRATION ================ 5094.73 PRESSURE: 392400 0 0 0 0 0 0 0 0 0 GPRESSURE: 392400 0 0 0 0 0 0 0 0 0 PRESSAVG: 392400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392400 0 0 0 0 0 0 0 0 0 ENERGY: 392400 1737.1958 3376.4227 3472.1673 746.2444 -34.7152 -1045.0474 0.0000 25184.2455 4942.1070 38378.6201 301.8914 33436.5131 38426.1086 304.0727 PRESSURE: 392500 0 0 0 0 0 0 0 0 0 GPRESSURE: 392500 0 0 0 0 0 0 0 0 0 PRESSAVG: 392500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392500 0 0 0 0 0 0 0 0 0 ENERGY: 392500 1774.8158 3369.7796 3482.1204 710.0701 -34.9624 -1104.7555 0.0000 25211.0722 4903.0707 38311.2109 299.5068 33408.1402 38347.9920 301.9058 PRESSURE: 392600 0 0 0 0 0 0 0 0 0 GPRESSURE: 392600 0 0 0 0 0 0 0 0 0 PRESSAVG: 392600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392600 0 0 0 0 0 0 0 0 0 ENERGY: 392600 1808.8650 3307.1792 3483.7145 738.2524 -35.2556 -1074.5934 0.0000 25210.1788 4897.9309 38336.2719 299.1929 33438.3410 38379.1629 300.1309 PRESSURE: 392700 0 0 0 0 0 0 0 0 0 GPRESSURE: 392700 0 0 0 0 0 0 0 0 0 PRESSAVG: 392700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392700 0 0 0 0 0 0 0 0 0 ENERGY: 392700 1741.1491 3311.7250 3504.9187 736.4986 -35.1234 -1086.0946 0.0000 25192.3017 4988.0163 38353.3915 304.6958 33365.3752 38399.3927 302.0753 PRESSURE: 392800 0 0 0 0 0 0 0 0 0 GPRESSURE: 392800 0 0 0 0 0 0 0 0 0 PRESSAVG: 392800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392800 0 0 0 0 0 0 0 0 0 ENERGY: 392800 1755.8142 3323.2538 3485.7973 719.9445 -34.9993 -1099.3689 0.0000 25196.4259 5004.3138 38351.1815 305.6913 33346.8677 38398.5152 303.1512 PRESSURE: 392900 0 0 0 0 0 0 0 0 0 GPRESSURE: 392900 0 0 0 0 0 0 0 0 0 PRESSAVG: 392900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 392900 0 0 0 0 0 0 0 0 0 ENERGY: 392900 1752.2040 3341.6136 3449.6245 705.4906 -34.9859 -1064.6748 0.0000 25196.9528 4894.7552 38240.9800 298.9989 33346.2248 38282.0854 301.5158 PRESSURE: 393000 0 0 0 0 0 0 0 0 0 GPRESSURE: 393000 0 0 0 0 0 0 0 0 0 PRESSAVG: 393000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393000 0 0 0 0 0 0 0 0 0 TIMING: 393000 CPU: 5065.42, 0.0128967/step Wall: 5102.44, 0.0129934/step, 0.39341 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 393000 1772.1480 3302.3133 3481.2817 714.2944 -35.6984 -1118.6544 0.0000 25203.8241 4959.1344 38278.6431 302.9315 33319.5087 38319.8369 301.3275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 393000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 393000 WRITING COORDINATES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 393100 0 0 0 0 0 0 0 0 0 GPRESSURE: 393100 0 0 0 0 0 0 0 0 0 PRESSAVG: 393100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393100 0 0 0 0 0 0 0 0 0 ENERGY: 393100 1749.2989 3374.0623 3505.4992 724.4356 -36.6212 -1146.3747 0.0000 25227.6532 4916.3236 38314.2770 300.3164 33397.9534 38357.2107 298.8650 PRESSURE: 393200 0 0 0 0 0 0 0 0 0 GPRESSURE: 393200 0 0 0 0 0 0 0 0 0 PRESSAVG: 393200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393200 0 0 0 0 0 0 0 0 0 ENERGY: 393200 1797.3392 3335.4324 3492.7716 695.6793 -36.0291 -1083.1988 0.0000 25218.6731 4875.3173 38295.9850 297.8115 33420.6678 38338.4023 300.7999 PRESSURE: 393300 0 0 0 0 0 0 0 0 0 GPRESSURE: 393300 0 0 0 0 0 0 0 0 0 PRESSAVG: 393300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393300 0 0 0 0 0 0 0 0 0 ENERGY: 393300 1808.7243 3228.4045 3479.1985 721.8258 -36.6499 -1074.4870 0.0000 25224.8410 4948.5974 38300.4545 302.2879 33351.8571 38342.4256 302.3668 PRESSURE: 393400 0 0 0 0 0 0 0 0 0 GPRESSURE: 393400 0 0 0 0 0 0 0 0 0 PRESSAVG: 393400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393400 0 0 0 0 0 0 0 0 0 ENERGY: 393400 1825.4918 3286.5100 3501.8837 730.0159 -37.5493 -1075.0178 0.0000 25217.6162 4911.3552 38360.3056 300.0129 33448.9505 38406.4446 301.6105 PRESSURE: 393500 0 0 0 0 0 0 0 0 0 GPRESSURE: 393500 0 0 0 0 0 0 0 0 0 PRESSAVG: 393500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393500 0 0 0 0 0 0 0 0 0 ENERGY: 393500 1781.4237 3253.2108 3465.1166 710.7571 -37.0923 -1080.3226 0.0000 25218.0357 4944.2989 38255.4279 302.0253 33311.1289 38301.6785 300.5469 PRESSURE: 393600 0 0 0 0 0 0 0 0 0 GPRESSURE: 393600 0 0 0 0 0 0 0 0 0 PRESSAVG: 393600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393600 0 0 0 0 0 0 0 0 0 ENERGY: 393600 1761.0490 3271.3772 3492.8320 707.2779 -36.6463 -1109.6102 0.0000 25226.2671 4912.0155 38224.5622 300.0532 33312.5467 38266.2851 298.9771 PRESSURE: 393700 0 0 0 0 0 0 0 0 0 GPRESSURE: 393700 0 0 0 0 0 0 0 0 0 PRESSAVG: 393700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393700 0 0 0 0 0 0 0 0 0 ENERGY: 393700 1763.0656 3330.8003 3481.8971 720.0423 -36.1381 -1122.1944 0.0000 25212.6767 4854.2761 38204.4255 296.5262 33350.1494 38242.6614 298.7647 PRESSURE: 393800 0 0 0 0 0 0 0 0 0 GPRESSURE: 393800 0 0 0 0 0 0 0 0 0 PRESSAVG: 393800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393800 0 0 0 0 0 0 0 0 0 ENERGY: 393800 1717.1332 3228.7775 3479.9395 750.6780 -36.1460 -1082.6297 0.0000 25198.6842 4953.7452 38210.1818 302.6023 33256.4366 38248.0104 298.7192 PRESSURE: 393900 0 0 0 0 0 0 0 0 0 GPRESSURE: 393900 0 0 0 0 0 0 0 0 0 PRESSAVG: 393900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 393900 0 0 0 0 0 0 0 0 0 ENERGY: 393900 1744.3821 3296.5802 3512.7838 704.7507 -35.7775 -1126.8817 0.0000 25215.4487 4961.4135 38272.6998 303.0708 33311.2863 38312.2683 300.2886 PRESSURE: 394000 0 0 0 0 0 0 0 0 0 GPRESSURE: 394000 0 0 0 0 0 0 0 0 0 PRESSAVG: 394000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394000 0 0 0 0 0 0 0 0 0 TIMING: 394000 CPU: 5078.3, 0.012877/step Wall: 5115.42, 0.0129734/step, 0.389202 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 394000 1795.5755 3337.5413 3507.9029 701.4195 -36.8897 -1173.1520 0.0000 25212.9727 4914.3620 38259.7322 300.1966 33345.3702 38297.2367 299.0150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 394000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 394000 WRITING COORDINATES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 394100 0 0 0 0 0 0 0 0 0 GPRESSURE: 394100 0 0 0 0 0 0 0 0 0 PRESSAVG: 394100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394100 0 0 0 0 0 0 0 0 0 ENERGY: 394100 1756.1375 3313.4622 3456.3702 718.3109 -36.3187 -1062.2987 0.0000 25179.4061 4954.6450 38279.7144 302.6573 33325.0694 38323.8476 298.7154 PRESSURE: 394200 0 0 0 0 0 0 0 0 0 GPRESSURE: 394200 0 0 0 0 0 0 0 0 0 PRESSAVG: 394200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394200 0 0 0 0 0 0 0 0 0 ENERGY: 394200 1772.2701 3308.4579 3466.0489 720.9379 -35.8223 -1094.6996 0.0000 25184.7382 4921.0999 38243.0309 300.6082 33321.9311 38280.9657 300.4266 PRESSURE: 394300 0 0 0 0 0 0 0 0 0 GPRESSURE: 394300 0 0 0 0 0 0 0 0 0 PRESSAVG: 394300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394300 0 0 0 0 0 0 0 0 0 ENERGY: 394300 1757.7156 3332.4659 3475.3826 718.4752 -36.1316 -1180.6471 0.0000 25217.4004 5008.2135 38292.8745 305.9296 33284.6610 38335.7051 300.4208 PRESSURE: 394400 0 0 0 0 0 0 0 0 0 GPRESSURE: 394400 0 0 0 0 0 0 0 0 0 PRESSAVG: 394400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394400 0 0 0 0 0 0 0 0 0 ENERGY: 394400 1772.5998 3419.6567 3495.4950 699.6629 -35.4439 -1049.6886 0.0000 25181.1222 4967.5391 38450.9431 303.4449 33483.4040 38489.2070 303.8089 PRESSURE: 394500 0 0 0 0 0 0 0 0 0 GPRESSURE: 394500 0 0 0 0 0 0 0 0 0 PRESSAVG: 394500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394500 0 0 0 0 0 0 0 0 0 ENERGY: 394500 1814.9669 3408.7191 3465.6001 737.9094 -35.4272 -1117.3873 0.0000 25194.7533 4890.0670 38359.2013 298.7125 33469.1343 38400.7979 304.6064 PRESSURE: 394600 0 0 0 0 0 0 0 0 0 GPRESSURE: 394600 0 0 0 0 0 0 0 0 0 PRESSAVG: 394600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394600 0 0 0 0 0 0 0 0 0 ENERGY: 394600 1778.5159 3313.9606 3471.6277 738.0170 -35.7000 -1093.8127 0.0000 25215.6053 4872.0705 38260.2843 297.6132 33388.2139 38303.2253 300.6744 PRESSURE: 394700 0 0 0 0 0 0 0 0 0 GPRESSURE: 394700 0 0 0 0 0 0 0 0 0 PRESSAVG: 394700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394700 0 0 0 0 0 0 0 0 0 ENERGY: 394700 1749.1740 3397.0660 3502.7629 704.6650 -35.0282 -1151.8776 0.0000 25226.7784 4874.6914 38268.2320 297.7733 33393.5405 38312.8301 299.2219 PRESSURE: 394800 0 0 0 0 0 0 0 0 0 GPRESSURE: 394800 0 0 0 0 0 0 0 0 0 PRESSAVG: 394800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394800 0 0 0 0 0 0 0 0 0 ENERGY: 394800 1729.8719 3346.8403 3468.8862 740.8379 -35.5954 -1076.5358 0.0000 25189.3457 4941.2360 38304.8868 301.8382 33363.6508 38345.8127 300.9568 PRESSURE: 394900 0 0 0 0 0 0 0 0 0 GPRESSURE: 394900 0 0 0 0 0 0 0 0 0 PRESSAVG: 394900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 394900 0 0 0 0 0 0 0 0 0 ENERGY: 394900 1759.1065 3390.5703 3466.2937 714.4878 -35.6529 -1097.3565 0.0000 25194.2991 4878.8663 38270.6144 298.0283 33391.7480 38310.2050 301.0437 PRESSURE: 395000 0 0 0 0 0 0 0 0 0 GPRESSURE: 395000 0 0 0 0 0 0 0 0 0 PRESSAVG: 395000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395000 0 0 0 0 0 0 0 0 0 TIMING: 395000 CPU: 5091.2, 0.0128971/step Wall: 5128.41, 0.0129938/step, 0.386205 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 395000 1778.8480 3410.1724 3494.1075 729.4745 -36.3886 -1113.1494 0.0000 25213.3802 4861.2928 38337.7374 296.9548 33476.4446 38373.0421 299.3489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 395100 0 0 0 0 0 0 0 0 0 GPRESSURE: 395100 0 0 0 0 0 0 0 0 0 PRESSAVG: 395100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395100 0 0 0 0 0 0 0 0 0 ENERGY: 395100 1706.8837 3347.3455 3442.8197 742.1812 -34.6872 -1080.9221 0.0000 25207.4245 4958.2641 38289.3094 302.8784 33331.0453 38330.8723 300.1427 PRESSURE: 395200 0 0 0 0 0 0 0 0 0 GPRESSURE: 395200 0 0 0 0 0 0 0 0 0 PRESSAVG: 395200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395200 0 0 0 0 0 0 0 0 0 ENERGY: 395200 1729.6099 3349.2084 3488.0095 728.4759 -35.4264 -1121.3134 0.0000 25205.0779 4905.3253 38248.9670 299.6446 33343.6417 38290.2936 300.6384 PRESSURE: 395300 0 0 0 0 0 0 0 0 0 GPRESSURE: 395300 0 0 0 0 0 0 0 0 0 PRESSAVG: 395300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395300 0 0 0 0 0 0 0 0 0 ENERGY: 395300 1758.5452 3380.7676 3485.0520 718.7912 -36.2333 -1108.9694 0.0000 25206.4746 4802.6695 38207.0975 293.3738 33404.4280 38245.6709 297.4621 PRESSURE: 395400 0 0 0 0 0 0 0 0 0 GPRESSURE: 395400 0 0 0 0 0 0 0 0 0 PRESSAVG: 395400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395400 0 0 0 0 0 0 0 0 0 ENERGY: 395400 1752.3988 3310.2123 3491.8759 691.5366 -35.3023 -1082.3508 0.0000 25215.6350 4828.5128 38172.5183 294.9524 33344.0055 38211.9209 298.3107 PRESSURE: 395500 0 0 0 0 0 0 0 0 0 GPRESSURE: 395500 0 0 0 0 0 0 0 0 0 PRESSAVG: 395500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395500 0 0 0 0 0 0 0 0 0 ENERGY: 395500 1731.6363 3257.9885 3433.3897 759.2306 -34.5702 -1072.0126 0.0000 25214.9734 4864.6939 38155.3295 297.1626 33290.6356 38195.2563 297.2949 PRESSURE: 395600 0 0 0 0 0 0 0 0 0 GPRESSURE: 395600 0 0 0 0 0 0 0 0 0 PRESSAVG: 395600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395600 0 0 0 0 0 0 0 0 0 ENERGY: 395600 1733.1923 3324.8082 3433.6055 727.6213 -35.9159 -1088.5198 0.0000 25227.8178 4868.1342 38190.7435 297.3727 33322.6093 38234.7356 295.8085 PRESSURE: 395700 0 0 0 0 0 0 0 0 0 GPRESSURE: 395700 0 0 0 0 0 0 0 0 0 PRESSAVG: 395700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395700 0 0 0 0 0 0 0 0 0 ENERGY: 395700 1789.6523 3295.5488 3478.1014 721.5543 -37.4834 -1106.9514 0.0000 25226.2742 4850.2078 38216.9040 296.2777 33366.6962 38255.7530 297.7977 PRESSURE: 395800 0 0 0 0 0 0 0 0 0 GPRESSURE: 395800 0 0 0 0 0 0 0 0 0 PRESSAVG: 395800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395800 0 0 0 0 0 0 0 0 0 ENERGY: 395800 1743.8583 3258.1951 3475.0309 721.4899 -36.9097 -1086.2068 0.0000 25205.5754 4893.5343 38174.5674 298.9243 33281.0331 38217.6324 297.1615 PRESSURE: 395900 0 0 0 0 0 0 0 0 0 GPRESSURE: 395900 0 0 0 0 0 0 0 0 0 PRESSAVG: 395900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 395900 0 0 0 0 0 0 0 0 0 ENERGY: 395900 1790.5605 3236.9492 3490.1403 719.2926 -37.0640 -1124.9765 0.0000 25211.1265 4915.5980 38201.6266 300.2721 33286.0285 38245.0039 297.3730 PRESSURE: 396000 0 0 0 0 0 0 0 0 0 GPRESSURE: 396000 0 0 0 0 0 0 0 0 0 PRESSAVG: 396000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396000 0 0 0 0 0 0 0 0 0 TIMING: 396000 CPU: 5104.09, 0.0128953/step Wall: 5141.4, 0.0129919/step, 0.382539 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 396000 1771.0314 3256.6467 3486.6757 712.4338 -37.4824 -1119.3091 0.0000 25217.8202 4844.8508 38132.6671 295.9505 33287.8163 38170.7466 296.0727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 396000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 396000 WRITING COORDINATES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 396100 0 0 0 0 0 0 0 0 0 GPRESSURE: 396100 0 0 0 0 0 0 0 0 0 PRESSAVG: 396100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396100 0 0 0 0 0 0 0 0 0 ENERGY: 396100 1731.6272 3235.5921 3488.2063 725.7804 -36.9682 -1067.0134 0.0000 25215.6973 4862.0521 38154.9739 297.0012 33292.9217 38193.7998 295.7655 PRESSURE: 396200 0 0 0 0 0 0 0 0 0 GPRESSURE: 396200 0 0 0 0 0 0 0 0 0 PRESSAVG: 396200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396200 0 0 0 0 0 0 0 0 0 ENERGY: 396200 1781.4587 3242.1079 3489.7397 702.2762 -36.6459 -1112.5098 0.0000 25216.7916 4839.5563 38122.7747 295.6270 33283.2184 38162.3337 296.0305 LDB: ============= START OF LOAD BALANCING ============== 5145.37 LDB: ============== END OF LOAD BALANCING =============== 5145.37 LDB: =============== DONE WITH MIGRATION ================ 5145.37 PRESSURE: 396300 0 0 0 0 0 0 0 0 0 GPRESSURE: 396300 0 0 0 0 0 0 0 0 0 PRESSAVG: 396300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396300 0 0 0 0 0 0 0 0 0 ENERGY: 396300 1751.3321 3285.3225 3465.9433 717.1749 -35.5445 -1106.0392 0.0000 25200.3977 4896.4939 38175.0806 299.1051 33278.5868 38214.9608 296.4047 LDB: ============= START OF LOAD BALANCING ============== 5146.69 LDB: ============== END OF LOAD BALANCING =============== 5146.69 LDB: =============== DONE WITH MIGRATION ================ 5146.69 PRESSURE: 396400 0 0 0 0 0 0 0 0 0 GPRESSURE: 396400 0 0 0 0 0 0 0 0 0 PRESSAVG: 396400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396400 0 0 0 0 0 0 0 0 0 ENERGY: 396400 1776.0580 3286.2185 3493.7435 726.7724 -36.9513 -1084.1221 0.0000 25204.6783 4837.5957 38203.9929 295.5073 33366.3973 38246.4973 296.6699 PRESSURE: 396500 0 0 0 0 0 0 0 0 0 GPRESSURE: 396500 0 0 0 0 0 0 0 0 0 PRESSAVG: 396500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396500 0 0 0 0 0 0 0 0 0 ENERGY: 396500 1767.1029 3322.7309 3461.6199 747.7650 -37.0123 -1099.8339 0.0000 25207.7050 4886.3325 38256.4100 298.4844 33370.0775 38293.7318 299.0701 PRESSURE: 396600 0 0 0 0 0 0 0 0 0 GPRESSURE: 396600 0 0 0 0 0 0 0 0 0 PRESSAVG: 396600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396600 0 0 0 0 0 0 0 0 0 ENERGY: 396600 1773.8152 3342.0687 3455.1843 692.3078 -37.6136 -1056.1641 0.0000 25175.5979 4852.8601 38198.0564 296.4397 33345.1963 38241.7999 299.1357 PRESSURE: 396700 0 0 0 0 0 0 0 0 0 GPRESSURE: 396700 0 0 0 0 0 0 0 0 0 PRESSAVG: 396700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396700 0 0 0 0 0 0 0 0 0 ENERGY: 396700 1738.7336 3178.5650 3464.6609 771.7324 -36.9208 -1072.0291 0.0000 25186.0306 4908.4161 38139.1888 299.8334 33230.7727 38183.2431 297.5376 PRESSURE: 396800 0 0 0 0 0 0 0 0 0 GPRESSURE: 396800 0 0 0 0 0 0 0 0 0 PRESSAVG: 396800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396800 0 0 0 0 0 0 0 0 0 ENERGY: 396800 1770.7469 3330.6890 3485.6970 704.7479 -36.2571 -1117.1869 0.0000 25211.5825 4841.2869 38191.3060 295.7327 33350.0192 38233.9347 296.9221 PRESSURE: 396900 0 0 0 0 0 0 0 0 0 GPRESSURE: 396900 0 0 0 0 0 0 0 0 0 PRESSAVG: 396900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 396900 0 0 0 0 0 0 0 0 0 ENERGY: 396900 1750.9923 3237.1440 3482.7958 755.3724 -37.7771 -1106.3629 0.0000 25209.1733 4927.2015 38218.5393 300.9809 33291.3378 38256.3635 298.4397 PRESSURE: 397000 0 0 0 0 0 0 0 0 0 GPRESSURE: 397000 0 0 0 0 0 0 0 0 0 PRESSAVG: 397000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397000 0 0 0 0 0 0 0 0 0 TIMING: 397000 CPU: 5117, 0.0129126/step Wall: 5154.41, 0.0130076/step, 0.379388 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 397000 1789.0256 3305.4119 3484.9403 715.3872 -37.4348 -1082.7557 0.0000 25210.3357 4897.8230 38282.7333 299.1863 33384.9103 38321.9309 299.1208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 397000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 397000 WRITING COORDINATES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 397100 0 0 0 0 0 0 0 0 0 GPRESSURE: 397100 0 0 0 0 0 0 0 0 0 PRESSAVG: 397100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397100 0 0 0 0 0 0 0 0 0 ENERGY: 397100 1786.9118 3279.7026 3479.1084 706.5566 -37.7776 -1114.1197 0.0000 25220.1088 4918.5696 38239.0605 300.4536 33320.4909 38278.7064 299.8468 PRESSURE: 397200 0 0 0 0 0 0 0 0 0 GPRESSURE: 397200 0 0 0 0 0 0 0 0 0 PRESSAVG: 397200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397200 0 0 0 0 0 0 0 0 0 ENERGY: 397200 1811.9445 3239.4625 3465.1063 739.4912 -36.6016 -1048.2767 0.0000 25199.7156 4859.5674 38230.4092 296.8494 33370.8418 38265.2781 298.7526 PRESSURE: 397300 0 0 0 0 0 0 0 0 0 GPRESSURE: 397300 0 0 0 0 0 0 0 0 0 PRESSAVG: 397300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397300 0 0 0 0 0 0 0 0 0 ENERGY: 397300 1786.5543 3272.9858 3493.9253 732.6523 -36.1482 -1106.2302 0.0000 25198.1907 4909.8132 38251.7433 299.9187 33341.9301 38291.1876 298.4471 PRESSURE: 397400 0 0 0 0 0 0 0 0 0 GPRESSURE: 397400 0 0 0 0 0 0 0 0 0 PRESSAVG: 397400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397400 0 0 0 0 0 0 0 0 0 ENERGY: 397400 1825.4564 3297.7324 3500.8812 718.1947 -35.8170 -1095.6015 0.0000 25184.1000 4909.9678 38304.9140 299.9282 33394.9462 38343.3581 300.9246 PRESSURE: 397500 0 0 0 0 0 0 0 0 0 GPRESSURE: 397500 0 0 0 0 0 0 0 0 0 PRESSAVG: 397500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397500 0 0 0 0 0 0 0 0 0 ENERGY: 397500 1774.2754 3363.5061 3473.9674 728.9633 -36.2563 -1112.2469 0.0000 25183.2511 4910.6868 38286.1471 299.9721 33375.4602 38328.5893 299.8864 PRESSURE: 397600 0 0 0 0 0 0 0 0 0 GPRESSURE: 397600 0 0 0 0 0 0 0 0 0 PRESSAVG: 397600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397600 0 0 0 0 0 0 0 0 0 ENERGY: 397600 1790.4161 3361.7237 3464.3684 719.0162 -35.9829 -1093.7623 0.0000 25181.7781 4912.9508 38300.5081 300.1104 33387.5573 38340.2436 300.8435 PRESSURE: 397700 0 0 0 0 0 0 0 0 0 GPRESSURE: 397700 0 0 0 0 0 0 0 0 0 PRESSAVG: 397700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397700 0 0 0 0 0 0 0 0 0 ENERGY: 397700 1796.1969 3315.5818 3483.0963 758.8301 -36.8599 -1094.0196 0.0000 25190.0262 4891.8095 38304.6613 298.8190 33412.8518 38342.0027 302.1113 PRESSURE: 397800 0 0 0 0 0 0 0 0 0 GPRESSURE: 397800 0 0 0 0 0 0 0 0 0 PRESSAVG: 397800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397800 0 0 0 0 0 0 0 0 0 ENERGY: 397800 1751.2622 3326.8403 3493.6548 730.6996 -37.5757 -1076.1725 0.0000 25192.4311 4895.6805 38276.8203 299.0554 33381.1398 38318.4246 300.1113 PRESSURE: 397900 0 0 0 0 0 0 0 0 0 GPRESSURE: 397900 0 0 0 0 0 0 0 0 0 PRESSAVG: 397900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 397900 0 0 0 0 0 0 0 0 0 ENERGY: 397900 1811.7737 3280.4542 3495.3923 738.5084 -37.4171 -1049.3588 0.0000 25185.7872 4896.1634 38321.3034 299.0849 33425.1400 38361.9264 302.0629 PRESSURE: 398000 0 0 0 0 0 0 0 0 0 GPRESSURE: 398000 0 0 0 0 0 0 0 0 0 PRESSAVG: 398000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398000 0 0 0 0 0 0 0 0 0 TIMING: 398000 CPU: 5129.88, 0.0128763/step Wall: 5167.38, 0.0129733/step, 0.374784 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 398000 1744.1959 3402.6324 3494.7822 695.8515 -36.9637 -1143.5847 0.0000 25211.3779 4919.8621 38288.1537 300.5326 33368.2917 38332.0455 302.5727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 398000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 398000 WRITING COORDINATES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 398100 0 0 0 0 0 0 0 0 0 GPRESSURE: 398100 0 0 0 0 0 0 0 0 0 PRESSAVG: 398100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398100 0 0 0 0 0 0 0 0 0 ENERGY: 398100 1730.6505 3346.1788 3524.4649 728.1143 -38.7737 -1105.8082 0.0000 25195.2053 4893.0182 38273.0500 298.8928 33380.0318 38312.2505 299.8608 PRESSURE: 398200 0 0 0 0 0 0 0 0 0 GPRESSURE: 398200 0 0 0 0 0 0 0 0 0 PRESSAVG: 398200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398200 0 0 0 0 0 0 0 0 0 ENERGY: 398200 1728.2639 3356.7214 3473.9369 748.5048 -37.9028 -1110.9130 0.0000 25188.6301 4945.5797 38292.8210 302.1035 33347.2413 38329.5386 300.0635 PRESSURE: 398300 0 0 0 0 0 0 0 0 0 GPRESSURE: 398300 0 0 0 0 0 0 0 0 0 PRESSAVG: 398300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398300 0 0 0 0 0 0 0 0 0 ENERGY: 398300 1775.1176 3292.6611 3488.3803 709.3438 -36.5566 -1077.9137 0.0000 25188.2490 4983.2356 38322.5171 304.4038 33339.2815 38357.1141 300.4788 PRESSURE: 398400 0 0 0 0 0 0 0 0 0 GPRESSURE: 398400 0 0 0 0 0 0 0 0 0 PRESSAVG: 398400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398400 0 0 0 0 0 0 0 0 0 ENERGY: 398400 1767.5550 3320.8993 3525.7909 728.2094 -36.3770 -1102.2071 0.0000 25177.1702 4964.3196 38345.3603 303.2483 33381.0407 38385.3355 302.2595 PRESSURE: 398500 0 0 0 0 0 0 0 0 0 GPRESSURE: 398500 0 0 0 0 0 0 0 0 0 PRESSAVG: 398500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398500 0 0 0 0 0 0 0 0 0 ENERGY: 398500 1732.2929 3392.5027 3469.0336 700.8304 -36.1284 -1094.5811 0.0000 25178.6307 4945.1877 38287.7686 302.0796 33342.5808 38329.7770 301.6890 PRESSURE: 398600 0 0 0 0 0 0 0 0 0 GPRESSURE: 398600 0 0 0 0 0 0 0 0 0 PRESSAVG: 398600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398600 0 0 0 0 0 0 0 0 0 ENERGY: 398600 1785.7725 3279.4118 3500.5305 729.1701 -35.9062 -1109.6171 0.0000 25214.7812 4880.6651 38244.8079 298.1382 33364.1428 38288.2069 299.6816 PRESSURE: 398700 0 0 0 0 0 0 0 0 0 GPRESSURE: 398700 0 0 0 0 0 0 0 0 0 PRESSAVG: 398700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398700 0 0 0 0 0 0 0 0 0 ENERGY: 398700 1764.5910 3262.0155 3490.2259 731.0044 -36.8380 -1125.0798 0.0000 25236.0402 4882.6099 38204.5690 298.2570 33321.9591 38241.1998 297.6287 PRESSURE: 398800 0 0 0 0 0 0 0 0 0 GPRESSURE: 398800 0 0 0 0 0 0 0 0 0 PRESSAVG: 398800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398800 0 0 0 0 0 0 0 0 0 ENERGY: 398800 1723.8591 3296.5383 3490.2344 729.0933 -35.5077 -1124.9817 0.0000 25211.0731 4865.7145 38156.0234 297.2249 33290.3089 38198.9217 297.4917 PRESSURE: 398900 0 0 0 0 0 0 0 0 0 GPRESSURE: 398900 0 0 0 0 0 0 0 0 0 PRESSAVG: 398900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 398900 0 0 0 0 0 0 0 0 0 ENERGY: 398900 1792.6577 3329.2655 3495.6691 691.7667 -36.5966 -1076.2579 0.0000 25192.0971 4840.3727 38228.9742 295.6769 33388.6015 38262.8811 297.9821 PRESSURE: 399000 0 0 0 0 0 0 0 0 0 GPRESSURE: 399000 0 0 0 0 0 0 0 0 0 PRESSAVG: 399000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399000 0 0 0 0 0 0 0 0 0 TIMING: 399000 CPU: 5142.75, 0.0128737/step Wall: 5180.35, 0.0129703/step, 0.371094 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 399000 1782.5753 3259.8117 3476.1744 704.2599 -36.2739 -1086.5653 0.0000 25223.4350 4895.5772 38218.9942 299.0491 33323.4171 38257.0846 297.3988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 399000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 399000 WRITING COORDINATES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 399100 0 0 0 0 0 0 0 0 0 GPRESSURE: 399100 0 0 0 0 0 0 0 0 0 PRESSAVG: 399100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399100 0 0 0 0 0 0 0 0 0 ENERGY: 399100 1762.6648 3339.6710 3507.6275 711.3771 -35.4759 -1096.8188 0.0000 25205.9938 4826.7985 38221.8379 294.8477 33395.0394 38261.0298 297.0140 PRESSURE: 399200 0 0 0 0 0 0 0 0 0 GPRESSURE: 399200 0 0 0 0 0 0 0 0 0 PRESSAVG: 399200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399200 0 0 0 0 0 0 0 0 0 ENERGY: 399200 1744.8557 3282.7488 3495.8206 702.1545 -35.5631 -1052.4463 0.0000 25184.7239 4909.6619 38231.9560 299.9095 33322.2941 38274.3555 297.1237 PRESSURE: 399300 0 0 0 0 0 0 0 0 0 GPRESSURE: 399300 0 0 0 0 0 0 0 0 0 PRESSAVG: 399300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399300 0 0 0 0 0 0 0 0 0 ENERGY: 399300 1781.4018 3259.5344 3477.1562 712.6452 -35.3766 -1073.6523 0.0000 25203.7198 4867.0633 38192.4918 297.3073 33325.4285 38234.4203 297.1489 PRESSURE: 399400 0 0 0 0 0 0 0 0 0 GPRESSURE: 399400 0 0 0 0 0 0 0 0 0 PRESSAVG: 399400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399400 0 0 0 0 0 0 0 0 0 ENERGY: 399400 1785.6111 3298.6286 3497.7051 701.3719 -35.6978 -1088.9425 0.0000 25203.6061 4876.3978 38238.6803 297.8775 33362.2825 38276.2136 297.2633 PRESSURE: 399500 0 0 0 0 0 0 0 0 0 GPRESSURE: 399500 0 0 0 0 0 0 0 0 0 PRESSAVG: 399500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399500 0 0 0 0 0 0 0 0 0 ENERGY: 399500 1739.0672 3298.0178 3516.8970 728.3151 -35.2947 -1084.4833 0.0000 25175.7708 4860.3956 38198.6854 296.9000 33338.2898 38237.8194 298.4299 PRESSURE: 399600 0 0 0 0 0 0 0 0 0 GPRESSURE: 399600 0 0 0 0 0 0 0 0 0 PRESSAVG: 399600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399600 0 0 0 0 0 0 0 0 0 ENERGY: 399600 1807.9041 3264.5964 3487.4488 684.8249 -35.9298 -1084.7915 0.0000 25188.5325 4858.6284 38171.2138 296.7921 33312.5854 38205.3845 295.8938 PRESSURE: 399700 0 0 0 0 0 0 0 0 0 GPRESSURE: 399700 0 0 0 0 0 0 0 0 0 PRESSAVG: 399700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399700 0 0 0 0 0 0 0 0 0 ENERGY: 399700 1772.6624 3332.2274 3494.3704 727.2578 -36.2003 -1052.1147 0.0000 25164.7137 4849.4154 38252.3322 296.2293 33402.9168 38291.8245 298.4886 PRESSURE: 399800 0 0 0 0 0 0 0 0 0 GPRESSURE: 399800 0 0 0 0 0 0 0 0 0 PRESSAVG: 399800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399800 0 0 0 0 0 0 0 0 0 ENERGY: 399800 1763.9657 3276.2815 3514.6186 700.8654 -36.9771 -1041.1422 0.0000 25171.4605 4872.1578 38221.2302 297.6185 33349.0723 38256.3966 299.3060 PRESSURE: 399900 0 0 0 0 0 0 0 0 0 GPRESSURE: 399900 0 0 0 0 0 0 0 0 0 PRESSAVG: 399900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 399900 0 0 0 0 0 0 0 0 0 ENERGY: 399900 1795.0613 3302.9782 3494.1206 698.3498 -36.7035 -1057.5535 0.0000 25182.6865 4811.0866 38190.0260 293.8879 33378.9394 38224.9505 298.1570 PRESSURE: 400000 0 0 0 0 0 0 0 0 0 GPRESSURE: 400000 0 0 0 0 0 0 0 0 0 PRESSAVG: 400000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400000 0 0 0 0 0 0 0 0 0 TIMING: 400000 CPU: 5155.63, 0.0128745/step Wall: 5193.32, 0.0129695/step, 0.367468 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400000 1722.2872 3314.1612 3457.9453 699.5637 -36.5605 -1088.3965 0.0000 25182.6855 4882.7987 38134.4845 298.2685 33251.6858 38180.3121 296.9263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 400100 0 0 0 0 0 0 0 0 0 GPRESSURE: 400100 0 0 0 0 0 0 0 0 0 PRESSAVG: 400100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400100 0 0 0 0 0 0 0 0 0 ENERGY: 400100 1728.1497 3281.0269 3508.6100 701.4562 -36.3254 -1081.6659 0.0000 25192.6353 4835.7547 38129.6415 295.3948 33293.8868 38162.7511 295.4659 PRESSURE: 400200 0 0 0 0 0 0 0 0 0 GPRESSURE: 400200 0 0 0 0 0 0 0 0 0 PRESSAVG: 400200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400200 0 0 0 0 0 0 0 0 0 ENERGY: 400200 1755.4458 3339.6333 3491.5297 690.9680 -36.7853 -1064.2311 0.0000 25192.5089 4850.1522 38219.2217 296.2743 33369.0695 38258.4701 295.5245 LDB: ============= START OF LOAD BALANCING ============== 5197.28 LDB: ============== END OF LOAD BALANCING =============== 5197.28 LDB: =============== DONE WITH MIGRATION ================ 5197.28 PRESSURE: 400300 0 0 0 0 0 0 0 0 0 GPRESSURE: 400300 0 0 0 0 0 0 0 0 0 PRESSAVG: 400300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400300 0 0 0 0 0 0 0 0 0 ENERGY: 400300 1714.9724 3342.1471 3466.8486 744.3354 -35.8293 -1079.9352 0.0000 25207.4139 4877.7670 38237.7198 297.9612 33359.9528 38275.1682 297.1781 LDB: ============= START OF LOAD BALANCING ============== 5198.6 LDB: ============== END OF LOAD BALANCING =============== 5198.6 LDB: =============== DONE WITH MIGRATION ================ 5198.6 PRESSURE: 400400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400400 0 0 0 0 0 0 0 0 0 ENERGY: 400400 1714.3429 3343.4365 3498.7204 706.5634 -36.2498 -1072.2128 0.0000 25204.7693 4901.0181 38260.3880 299.3815 33359.3698 38296.2734 298.6205 PRESSURE: 400500 0 0 0 0 0 0 0 0 0 GPRESSURE: 400500 0 0 0 0 0 0 0 0 0 PRESSAVG: 400500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400500 0 0 0 0 0 0 0 0 0 ENERGY: 400500 1740.2389 3352.6381 3490.5941 719.7038 -35.9057 -1096.6397 0.0000 25197.3568 4854.3327 38222.3189 296.5297 33367.9863 38262.1585 298.4527 PRESSURE: 400600 0 0 0 0 0 0 0 0 0 GPRESSURE: 400600 0 0 0 0 0 0 0 0 0 PRESSAVG: 400600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400600 0 0 0 0 0 0 0 0 0 ENERGY: 400600 1791.6122 3284.4366 3507.1016 691.1709 -35.5947 -1102.0944 0.0000 25190.0502 4873.4868 38200.1693 297.6997 33326.6825 38240.5045 297.7290 PRESSURE: 400700 0 0 0 0 0 0 0 0 0 GPRESSURE: 400700 0 0 0 0 0 0 0 0 0 PRESSAVG: 400700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400700 0 0 0 0 0 0 0 0 0 ENERGY: 400700 1751.7059 3315.9249 3470.2583 731.4790 -34.6905 -1105.3263 0.0000 25187.1695 4939.2280 38255.7488 301.7155 33316.5208 38299.4797 299.6718 PRESSURE: 400800 0 0 0 0 0 0 0 0 0 GPRESSURE: 400800 0 0 0 0 0 0 0 0 0 PRESSAVG: 400800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400800 0 0 0 0 0 0 0 0 0 ENERGY: 400800 1799.2880 3236.4396 3464.5586 740.9843 -34.8016 -1051.9217 0.0000 25187.3300 4820.5192 38162.3965 294.4641 33341.8773 38200.8121 296.7058 PRESSURE: 400900 0 0 0 0 0 0 0 0 0 GPRESSURE: 400900 0 0 0 0 0 0 0 0 0 PRESSAVG: 400900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400900 0 0 0 0 0 0 0 0 0 ENERGY: 400900 1726.0916 3259.3220 3512.6030 692.6461 -33.7501 -1080.9983 0.0000 25186.7121 4936.4957 38199.1221 301.5486 33262.6263 38244.1612 297.5212 PRESSURE: 401000 0 0 0 0 0 0 0 0 0 GPRESSURE: 401000 0 0 0 0 0 0 0 0 0 PRESSAVG: 401000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401000 0 0 0 0 0 0 0 0 0 TIMING: 401000 CPU: 5168.5, 0.0128757/step Wall: 5206.3, 0.0129729/step, 0.363961 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 401000 1778.3907 3299.4417 3519.8471 704.2915 -33.6260 -1088.2343 0.0000 25191.1540 4831.5673 38202.8319 295.1390 33371.2646 38242.1358 296.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 401000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 401000 WRITING COORDINATES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401100 0 0 0 0 0 0 0 0 0 GPRESSURE: 401100 0 0 0 0 0 0 0 0 0 PRESSAVG: 401100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401100 0 0 0 0 0 0 0 0 0 ENERGY: 401100 1683.7251 3367.9879 3515.2643 722.1676 -35.8658 -1123.4948 0.0000 25222.8711 4874.7214 38227.3768 297.7751 33352.6554 38267.4660 297.9107 PRESSURE: 401200 0 0 0 0 0 0 0 0 0 GPRESSURE: 401200 0 0 0 0 0 0 0 0 0 PRESSAVG: 401200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401200 0 0 0 0 0 0 0 0 0 ENERGY: 401200 1754.8367 3325.5784 3493.6460 735.0882 -35.9908 -1111.3233 0.0000 25190.4217 4831.8542 38184.1111 295.1565 33352.2569 38222.3052 298.1603 PRESSURE: 401300 0 0 0 0 0 0 0 0 0 GPRESSURE: 401300 0 0 0 0 0 0 0 0 0 PRESSAVG: 401300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401300 0 0 0 0 0 0 0 0 0 ENERGY: 401300 1762.8746 3275.4107 3490.7278 690.4646 -35.6370 -1057.2387 0.0000 25190.1899 4880.6833 38197.4752 298.1393 33316.7919 38231.9560 298.5475 PRESSURE: 401400 0 0 0 0 0 0 0 0 0 GPRESSURE: 401400 0 0 0 0 0 0 0 0 0 PRESSAVG: 401400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401400 0 0 0 0 0 0 0 0 0 ENERGY: 401400 1747.5218 3348.7243 3443.7702 687.9066 -34.9330 -1066.9156 0.0000 25197.2551 4828.0387 38151.3682 294.9235 33323.3294 38192.8732 297.3849 PRESSURE: 401500 0 0 0 0 0 0 0 0 0 GPRESSURE: 401500 0 0 0 0 0 0 0 0 0 PRESSAVG: 401500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401500 0 0 0 0 0 0 0 0 0 ENERGY: 401500 1726.4764 3311.7759 3461.4567 700.3771 -35.8958 -1047.9232 0.0000 25183.6873 4858.8355 38158.7898 296.8047 33299.9544 38197.7556 295.5092 PRESSURE: 401600 0 0 0 0 0 0 0 0 0 GPRESSURE: 401600 0 0 0 0 0 0 0 0 0 PRESSAVG: 401600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401600 0 0 0 0 0 0 0 0 0 ENERGY: 401600 1750.3760 3288.0726 3506.0529 712.1851 -36.3616 -1110.1237 0.0000 25192.4964 4897.5890 38200.2867 299.1720 33302.6977 38244.5167 297.3321 PRESSURE: 401700 0 0 0 0 0 0 0 0 0 GPRESSURE: 401700 0 0 0 0 0 0 0 0 0 PRESSAVG: 401700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401700 0 0 0 0 0 0 0 0 0 ENERGY: 401700 1751.2841 3326.3853 3459.3174 666.9989 -35.2177 -1046.0687 0.0000 25187.0761 4851.0213 38160.7966 296.3274 33309.7753 38199.8363 297.3415 PRESSURE: 401800 0 0 0 0 0 0 0 0 0 GPRESSURE: 401800 0 0 0 0 0 0 0 0 0 PRESSAVG: 401800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401800 0 0 0 0 0 0 0 0 0 ENERGY: 401800 1784.8174 3233.1596 3500.8930 732.1457 -36.5457 -1065.1942 0.0000 25168.1722 4903.5107 38220.9587 299.5337 33317.4480 38257.2359 297.4469 PRESSURE: 401900 0 0 0 0 0 0 0 0 0 GPRESSURE: 401900 0 0 0 0 0 0 0 0 0 PRESSAVG: 401900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 401900 0 0 0 0 0 0 0 0 0 ENERGY: 401900 1760.4236 3351.1380 3484.1760 713.6505 -36.5675 -1114.3070 0.0000 25209.0335 4847.1495 38214.6966 296.0909 33367.5471 38253.5678 298.7914 PRESSURE: 402000 0 0 0 0 0 0 0 0 0 GPRESSURE: 402000 0 0 0 0 0 0 0 0 0 PRESSAVG: 402000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402000 0 0 0 0 0 0 0 0 0 TIMING: 402000 CPU: 5181.38, 0.0128752/step Wall: 5219.27, 0.0129709/step, 0.360302 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 402000 1742.7286 3343.5085 3491.6389 726.2799 -37.0321 -1134.8604 0.0000 25208.5379 4936.9278 38277.7291 301.5750 33340.8013 38318.6427 299.5106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 402000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 402000 WRITING COORDINATES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 402100 0 0 0 0 0 0 0 0 0 GPRESSURE: 402100 0 0 0 0 0 0 0 0 0 PRESSAVG: 402100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402100 0 0 0 0 0 0 0 0 0 ENERGY: 402100 1790.2557 3356.4059 3459.2662 725.3226 -36.1970 -1057.5336 0.0000 25184.9593 4925.5894 38348.0684 300.8824 33422.4790 38387.2889 299.6933 PRESSURE: 402200 0 0 0 0 0 0 0 0 0 GPRESSURE: 402200 0 0 0 0 0 0 0 0 0 PRESSAVG: 402200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402200 0 0 0 0 0 0 0 0 0 ENERGY: 402200 1786.2844 3336.1332 3456.7832 701.4114 -37.4925 -1105.8444 0.0000 25205.8825 4963.1824 38306.3402 303.1788 33343.1578 38347.4609 302.5320 PRESSURE: 402300 0 0 0 0 0 0 0 0 0 GPRESSURE: 402300 0 0 0 0 0 0 0 0 0 PRESSAVG: 402300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402300 0 0 0 0 0 0 0 0 0 ENERGY: 402300 1732.7365 3331.2863 3483.4767 721.9990 -36.3013 -1134.2608 0.0000 25239.5125 4962.5849 38301.0339 303.1423 33338.4490 38339.4476 299.6992 PRESSURE: 402400 0 0 0 0 0 0 0 0 0 GPRESSURE: 402400 0 0 0 0 0 0 0 0 0 PRESSAVG: 402400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402400 0 0 0 0 0 0 0 0 0 ENERGY: 402400 1771.2253 3360.7135 3511.5124 713.3152 -36.7287 -1130.4605 0.0000 25217.8320 4823.1202 38230.5295 294.6230 33407.4092 38269.5771 297.6019 PRESSURE: 402500 0 0 0 0 0 0 0 0 0 GPRESSURE: 402500 0 0 0 0 0 0 0 0 0 PRESSAVG: 402500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402500 0 0 0 0 0 0 0 0 0 ENERGY: 402500 1769.8295 3313.2710 3468.8709 723.1792 -36.9777 -1084.3484 0.0000 25198.5629 4916.4429 38268.8302 300.3237 33352.3874 38312.8279 301.1904 PRESSURE: 402600 0 0 0 0 0 0 0 0 0 GPRESSURE: 402600 0 0 0 0 0 0 0 0 0 PRESSAVG: 402600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402600 0 0 0 0 0 0 0 0 0 ENERGY: 402600 1782.1430 3336.6673 3430.3855 746.9504 -36.0753 -1078.0346 0.0000 25214.0650 4840.6468 38236.7481 295.6936 33396.1013 38270.8504 299.2791 PRESSURE: 402700 0 0 0 0 0 0 0 0 0 GPRESSURE: 402700 0 0 0 0 0 0 0 0 0 PRESSAVG: 402700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402700 0 0 0 0 0 0 0 0 0 ENERGY: 402700 1777.2634 3315.0436 3484.4002 694.2889 -35.6086 -1082.7760 0.0000 25204.7094 4868.1630 38225.4838 297.3745 33357.3208 38265.6505 297.8064 PRESSURE: 402800 0 0 0 0 0 0 0 0 0 GPRESSURE: 402800 0 0 0 0 0 0 0 0 0 PRESSAVG: 402800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402800 0 0 0 0 0 0 0 0 0 ENERGY: 402800 1812.2476 3224.7621 3486.1435 746.2663 -35.4012 -1152.7723 0.0000 25219.8306 4854.0342 38155.1108 296.5114 33301.0766 38192.0034 298.0404 PRESSURE: 402900 0 0 0 0 0 0 0 0 0 GPRESSURE: 402900 0 0 0 0 0 0 0 0 0 PRESSAVG: 402900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 402900 0 0 0 0 0 0 0 0 0 ENERGY: 402900 1741.1887 3245.2223 3501.2345 725.0141 -35.7851 -1084.1699 0.0000 25210.5863 4896.0968 38199.3878 299.0808 33303.2910 38235.9309 296.9799 PRESSURE: 403000 0 0 0 0 0 0 0 0 0 GPRESSURE: 403000 0 0 0 0 0 0 0 0 0 PRESSAVG: 403000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403000 0 0 0 0 0 0 0 0 0 TIMING: 403000 CPU: 5194.26, 0.0128804/step Wall: 5232.25, 0.0129814/step, 0.356988 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 403000 1683.8301 3392.2509 3502.8438 693.6573 -36.7350 -1095.1840 0.0000 25205.9267 4833.6831 38180.2729 295.2683 33346.5898 38219.9317 297.7335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 403000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 403000 WRITING COORDINATES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 403100 0 0 0 0 0 0 0 0 0 GPRESSURE: 403100 0 0 0 0 0 0 0 0 0 PRESSAVG: 403100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403100 0 0 0 0 0 0 0 0 0 ENERGY: 403100 1774.2722 3307.0373 3502.4002 697.9801 -36.9112 -1051.0882 0.0000 25213.8832 4866.9065 38274.4801 297.2977 33407.5736 38310.5652 296.5630 PRESSURE: 403200 0 0 0 0 0 0 0 0 0 GPRESSURE: 403200 0 0 0 0 0 0 0 0 0 PRESSAVG: 403200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403200 0 0 0 0 0 0 0 0 0 ENERGY: 403200 1689.6821 3351.8548 3473.0652 720.2677 -36.7657 -1104.4942 0.0000 25218.2776 4882.5996 38194.4869 298.2564 33311.8873 38238.8666 299.2597 PRESSURE: 403300 0 0 0 0 0 0 0 0 0 GPRESSURE: 403300 0 0 0 0 0 0 0 0 0 PRESSAVG: 403300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403300 0 0 0 0 0 0 0 0 0 ENERGY: 403300 1788.4129 3306.6454 3501.2254 750.4221 -36.9594 -1099.8930 0.0000 25221.9987 4752.1002 38183.9521 290.2847 33431.8519 38220.0348 296.7176 PRESSURE: 403400 0 0 0 0 0 0 0 0 0 GPRESSURE: 403400 0 0 0 0 0 0 0 0 0 PRESSAVG: 403400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403400 0 0 0 0 0 0 0 0 0 ENERGY: 403400 1680.5039 3376.1877 3461.6774 693.7144 -37.2989 -1070.9335 0.0000 25201.1061 4890.0183 38194.9753 298.7095 33304.9570 38242.1659 297.9853 PRESSURE: 403500 0 0 0 0 0 0 0 0 0 GPRESSURE: 403500 0 0 0 0 0 0 0 0 0 PRESSAVG: 403500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403500 0 0 0 0 0 0 0 0 0 ENERGY: 403500 1753.4014 3336.4442 3460.1479 709.8387 -36.4755 -1098.1708 0.0000 25196.0224 4805.9564 38127.1646 293.5746 33321.2083 38168.7385 296.8632 PRESSURE: 403600 0 0 0 0 0 0 0 0 0 GPRESSURE: 403600 0 0 0 0 0 0 0 0 0 PRESSAVG: 403600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403600 0 0 0 0 0 0 0 0 0 ENERGY: 403600 1714.3669 3304.7503 3458.9173 710.0174 -36.0482 -1101.1315 0.0000 25200.1924 4848.3289 38099.3935 296.1629 33251.0646 38137.2744 295.0214 PRESSURE: 403700 0 0 0 0 0 0 0 0 0 GPRESSURE: 403700 0 0 0 0 0 0 0 0 0 PRESSAVG: 403700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403700 0 0 0 0 0 0 0 0 0 ENERGY: 403700 1732.5950 3337.6740 3474.3226 701.0015 -37.9874 -1120.9623 0.0000 25216.4976 4828.7104 38131.8515 294.9645 33303.1411 38173.5148 296.6183 PRESSURE: 403800 0 0 0 0 0 0 0 0 0 GPRESSURE: 403800 0 0 0 0 0 0 0 0 0 PRESSAVG: 403800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403800 0 0 0 0 0 0 0 0 0 ENERGY: 403800 1760.6725 3300.1165 3474.3668 738.6816 -37.5858 -1067.4721 0.0000 25202.9798 4868.8501 38240.6095 297.4165 33371.7593 38279.2386 298.5297 PRESSURE: 403900 0 0 0 0 0 0 0 0 0 GPRESSURE: 403900 0 0 0 0 0 0 0 0 0 PRESSAVG: 403900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 403900 0 0 0 0 0 0 0 0 0 ENERGY: 403900 1735.2795 3411.6397 3477.2902 715.0785 -37.4854 -1156.6000 0.0000 25219.9785 4893.5077 38258.6888 298.9227 33365.1810 38297.8009 297.8820 PRESSURE: 404000 0 0 0 0 0 0 0 0 0 GPRESSURE: 404000 0 0 0 0 0 0 0 0 0 PRESSAVG: 404000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404000 0 0 0 0 0 0 0 0 0 TIMING: 404000 CPU: 5207.16, 0.0128974/step Wall: 5245.25, 0.0129992/step, 0.353867 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 404000 1742.6571 3369.4662 3474.6265 714.7006 -38.7711 -1130.1954 0.0000 25211.1468 4874.5808 38218.2115 297.7665 33343.6307 38260.8819 300.3307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 404000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 404000 WRITING COORDINATES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 404100 0 0 0 0 0 0 0 0 0 GPRESSURE: 404100 0 0 0 0 0 0 0 0 0 PRESSAVG: 404100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404100 0 0 0 0 0 0 0 0 0 ENERGY: 404100 1763.2993 3328.8111 3497.7605 724.7812 -37.9542 -1068.5865 0.0000 25184.4921 4843.9570 38236.5605 295.8959 33392.6035 38274.8425 298.8103 PRESSURE: 404200 0 0 0 0 0 0 0 0 0 GPRESSURE: 404200 0 0 0 0 0 0 0 0 0 PRESSAVG: 404200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404200 0 0 0 0 0 0 0 0 0 ENERGY: 404200 1771.1761 3337.6805 3527.4644 692.4638 -37.0317 -1103.1736 0.0000 25198.6024 4910.6089 38297.7907 299.9673 33387.1819 38337.7659 300.6656 LDB: ============= START OF LOAD BALANCING ============== 5249.23 LDB: ============== END OF LOAD BALANCING =============== 5249.23 LDB: =============== DONE WITH MIGRATION ================ 5249.23 PRESSURE: 404300 0 0 0 0 0 0 0 0 0 GPRESSURE: 404300 0 0 0 0 0 0 0 0 0 PRESSAVG: 404300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404300 0 0 0 0 0 0 0 0 0 ENERGY: 404300 1791.7012 3295.3547 3512.0159 732.3506 -37.5379 -1098.1620 0.0000 25195.5070 4897.1230 38288.3525 299.1435 33391.2295 38331.4815 301.6705 LDB: ============= START OF LOAD BALANCING ============== 5250.55 LDB: ============== END OF LOAD BALANCING =============== 5250.55 LDB: =============== DONE WITH MIGRATION ================ 5250.55 PRESSURE: 404400 0 0 0 0 0 0 0 0 0 GPRESSURE: 404400 0 0 0 0 0 0 0 0 0 PRESSAVG: 404400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404400 0 0 0 0 0 0 0 0 0 ENERGY: 404400 1779.0459 3323.5223 3507.4489 730.1954 -37.4917 -1113.1954 0.0000 25198.3710 4897.8775 38285.7739 299.1896 33387.8964 38326.0003 300.7521 PRESSURE: 404500 0 0 0 0 0 0 0 0 0 GPRESSURE: 404500 0 0 0 0 0 0 0 0 0 PRESSAVG: 404500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404500 0 0 0 0 0 0 0 0 0 ENERGY: 404500 1780.6459 3300.5104 3497.3139 705.2031 -36.4474 -1106.3266 0.0000 25200.9883 4826.6355 38168.5231 294.8378 33341.8876 38209.6883 297.4541 PRESSURE: 404600 0 0 0 0 0 0 0 0 0 GPRESSURE: 404600 0 0 0 0 0 0 0 0 0 PRESSAVG: 404600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404600 0 0 0 0 0 0 0 0 0 ENERGY: 404600 1754.6308 3364.6168 3499.0861 674.2554 -35.6494 -1133.7027 0.0000 25210.2656 4943.4255 38276.9282 301.9719 33333.5027 38315.7937 299.7808 PRESSURE: 404700 0 0 0 0 0 0 0 0 0 GPRESSURE: 404700 0 0 0 0 0 0 0 0 0 PRESSAVG: 404700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404700 0 0 0 0 0 0 0 0 0 ENERGY: 404700 1738.3031 3352.7644 3509.7089 712.1864 -36.7179 -1116.1349 0.0000 25231.2448 4859.7346 38251.0895 296.8596 33391.3549 38290.8342 299.4033 PRESSURE: 404800 0 0 0 0 0 0 0 0 0 GPRESSURE: 404800 0 0 0 0 0 0 0 0 0 PRESSAVG: 404800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404800 0 0 0 0 0 0 0 0 0 ENERGY: 404800 1756.4668 3242.5672 3497.4085 720.7138 -35.6468 -1053.6020 0.0000 25188.9209 4901.1975 38218.0260 299.3924 33316.8284 38254.7023 299.0146 PRESSURE: 404900 0 0 0 0 0 0 0 0 0 GPRESSURE: 404900 0 0 0 0 0 0 0 0 0 PRESSAVG: 404900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 404900 0 0 0 0 0 0 0 0 0 ENERGY: 404900 1704.2075 3374.3470 3462.6058 703.5746 -36.0223 -1159.7941 0.0000 25213.8485 4906.6245 38169.3915 299.7239 33262.7670 38213.3013 297.4561 PRESSURE: 405000 0 0 0 0 0 0 0 0 0 GPRESSURE: 405000 0 0 0 0 0 0 0 0 0 PRESSAVG: 405000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405000 0 0 0 0 0 0 0 0 0 TIMING: 405000 CPU: 5220.07, 0.0129164/step Wall: 5258.26, 0.0130124/step, 0.350611 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 405000 1748.1848 3324.6258 3489.7827 684.6800 -35.2078 -1106.2195 0.0000 25203.0483 4895.3819 38204.2762 299.0372 33308.8943 38246.2554 297.4358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 405100 0 0 0 0 0 0 0 0 0 GPRESSURE: 405100 0 0 0 0 0 0 0 0 0 PRESSAVG: 405100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405100 0 0 0 0 0 0 0 0 0 ENERGY: 405100 1736.9143 3346.5228 3484.7577 715.4461 -36.5540 -1095.2191 0.0000 25194.3059 4847.6112 38193.7849 296.1191 33346.1737 38232.0901 298.0187 PRESSURE: 405200 0 0 0 0 0 0 0 0 0 GPRESSURE: 405200 0 0 0 0 0 0 0 0 0 PRESSAVG: 405200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405200 0 0 0 0 0 0 0 0 0 ENERGY: 405200 1698.3052 3362.9265 3497.0505 710.6007 -35.8050 -1120.8720 0.0000 25211.7742 4911.4199 38235.4001 300.0169 33323.9802 38280.7365 295.8709 PRESSURE: 405300 0 0 0 0 0 0 0 0 0 GPRESSURE: 405300 0 0 0 0 0 0 0 0 0 PRESSAVG: 405300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405300 0 0 0 0 0 0 0 0 0 ENERGY: 405300 1809.8927 3343.5196 3468.2571 749.7758 -36.5025 -1079.3098 0.0000 25223.1862 4840.4641 38319.2831 295.6825 33478.8190 38355.3500 301.0310 PRESSURE: 405400 0 0 0 0 0 0 0 0 0 GPRESSURE: 405400 0 0 0 0 0 0 0 0 0 PRESSAVG: 405400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405400 0 0 0 0 0 0 0 0 0 ENERGY: 405400 1773.8554 3317.3134 3480.4984 734.7109 -36.6762 -1135.6313 0.0000 25226.3682 4955.0451 38315.4839 302.6817 33360.4389 38354.8082 301.9883 PRESSURE: 405500 0 0 0 0 0 0 0 0 0 GPRESSURE: 405500 0 0 0 0 0 0 0 0 0 PRESSAVG: 405500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405500 0 0 0 0 0 0 0 0 0 ENERGY: 405500 1783.7502 3393.6258 3512.9603 711.2783 -36.2779 -1075.1675 0.0000 25194.3546 4886.4123 38370.9360 298.4893 33484.5237 38407.1907 301.7578 PRESSURE: 405600 0 0 0 0 0 0 0 0 0 GPRESSURE: 405600 0 0 0 0 0 0 0 0 0 PRESSAVG: 405600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405600 0 0 0 0 0 0 0 0 0 ENERGY: 405600 1774.9656 3354.5320 3448.9148 728.8306 -37.0447 -1106.1098 0.0000 25190.2812 5012.7449 38367.1147 306.2064 33354.3697 38408.6719 302.7349 PRESSURE: 405700 0 0 0 0 0 0 0 0 0 GPRESSURE: 405700 0 0 0 0 0 0 0 0 0 PRESSAVG: 405700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405700 0 0 0 0 0 0 0 0 0 ENERGY: 405700 1781.1456 3352.5976 3468.0572 727.3450 -35.5808 -1133.9943 0.0000 25210.1101 4875.5589 38245.2394 297.8263 33369.6805 38285.5251 301.1112 PRESSURE: 405800 0 0 0 0 0 0 0 0 0 GPRESSURE: 405800 0 0 0 0 0 0 0 0 0 PRESSAVG: 405800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405800 0 0 0 0 0 0 0 0 0 ENERGY: 405800 1790.5831 3342.8420 3466.6467 691.3778 -34.7086 -1107.5125 0.0000 25207.3473 4887.7682 38244.3441 298.5721 33356.5759 38280.5820 299.8323 PRESSURE: 405900 0 0 0 0 0 0 0 0 0 GPRESSURE: 405900 0 0 0 0 0 0 0 0 0 PRESSAVG: 405900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 405900 0 0 0 0 0 0 0 0 0 ENERGY: 405900 1715.6764 3341.6703 3469.4168 725.7103 -35.5520 -1073.8964 0.0000 25176.9650 4854.8301 38174.8205 296.5600 33319.9905 38218.4262 298.7923 PRESSURE: 406000 0 0 0 0 0 0 0 0 0 GPRESSURE: 406000 0 0 0 0 0 0 0 0 0 PRESSAVG: 406000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406000 0 0 0 0 0 0 0 0 0 TIMING: 406000 CPU: 5232.97, 0.0128993/step Wall: 5271.26, 0.012996/step, 0.346561 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 406000 1723.3158 3354.1911 3500.6887 693.3318 -36.1662 -1116.9151 0.0000 25204.3740 4896.3722 38219.1923 299.0977 33322.8201 38261.0919 296.7415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 406000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 406000 WRITING COORDINATES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406100 0 0 0 0 0 0 0 0 0 GPRESSURE: 406100 0 0 0 0 0 0 0 0 0 PRESSAVG: 406100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406100 0 0 0 0 0 0 0 0 0 ENERGY: 406100 1776.6680 3327.0410 3450.5787 692.8412 -36.1920 -1053.8451 0.0000 25201.6092 4918.0356 38276.7366 300.4210 33358.7010 38317.9689 299.0025 PRESSURE: 406200 0 0 0 0 0 0 0 0 0 GPRESSURE: 406200 0 0 0 0 0 0 0 0 0 PRESSAVG: 406200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406200 0 0 0 0 0 0 0 0 0 ENERGY: 406200 1775.9798 3327.0569 3458.6802 741.5793 -36.2709 -1090.3438 0.0000 25235.1379 4863.7058 38275.5251 297.1022 33411.8194 38315.4171 299.1862 PRESSURE: 406300 0 0 0 0 0 0 0 0 0 GPRESSURE: 406300 0 0 0 0 0 0 0 0 0 PRESSAVG: 406300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406300 0 0 0 0 0 0 0 0 0 ENERGY: 406300 1739.8182 3337.2397 3491.6967 737.8660 -36.0007 -1092.7744 0.0000 25234.7220 4810.8031 38223.3706 293.8706 33412.5675 38265.7636 298.1412 PRESSURE: 406400 0 0 0 0 0 0 0 0 0 GPRESSURE: 406400 0 0 0 0 0 0 0 0 0 PRESSAVG: 406400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406400 0 0 0 0 0 0 0 0 0 ENERGY: 406400 1720.2496 3286.4561 3484.0826 719.5076 -35.4752 -1099.5678 0.0000 25216.3115 4997.1544 38288.7188 305.2540 33291.5645 38330.6005 299.6772 PRESSURE: 406500 0 0 0 0 0 0 0 0 0 GPRESSURE: 406500 0 0 0 0 0 0 0 0 0 PRESSAVG: 406500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406500 0 0 0 0 0 0 0 0 0 ENERGY: 406500 1778.8424 3325.9935 3456.7340 728.7435 -34.9582 -1094.7125 0.0000 25209.3343 4888.1815 38258.1583 298.5973 33369.9769 38295.2638 300.6351 PRESSURE: 406600 0 0 0 0 0 0 0 0 0 GPRESSURE: 406600 0 0 0 0 0 0 0 0 0 PRESSAVG: 406600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406600 0 0 0 0 0 0 0 0 0 ENERGY: 406600 1774.4026 3369.6281 3465.3679 727.9374 -35.4136 -1063.5547 0.0000 25195.7221 4866.9480 38301.0377 297.3003 33434.0897 38334.2566 300.9652 PRESSURE: 406700 0 0 0 0 0 0 0 0 0 GPRESSURE: 406700 0 0 0 0 0 0 0 0 0 PRESSAVG: 406700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406700 0 0 0 0 0 0 0 0 0 ENERGY: 406700 1762.3268 3366.5509 3460.3190 757.8391 -35.2254 -1097.7986 0.0000 25215.7947 4856.8007 38286.6072 296.6804 33429.8065 38329.7479 300.9185 PRESSURE: 406800 0 0 0 0 0 0 0 0 0 GPRESSURE: 406800 0 0 0 0 0 0 0 0 0 PRESSAVG: 406800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406800 0 0 0 0 0 0 0 0 0 ENERGY: 406800 1752.7001 3254.0317 3479.5992 742.5222 -36.0908 -1095.9818 0.0000 25216.9670 4976.0113 38289.7587 303.9625 33313.7474 38334.6554 300.7358 PRESSURE: 406900 0 0 0 0 0 0 0 0 0 GPRESSURE: 406900 0 0 0 0 0 0 0 0 0 PRESSAVG: 406900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 406900 0 0 0 0 0 0 0 0 0 ENERGY: 406900 1706.4848 3359.1928 3458.3176 701.0831 -36.8504 -1102.9430 0.0000 25231.1430 4935.3259 38251.7537 301.4772 33316.4278 38292.7621 299.9104 PRESSURE: 407000 0 0 0 0 0 0 0 0 0 GPRESSURE: 407000 0 0 0 0 0 0 0 0 0 PRESSAVG: 407000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407000 0 0 0 0 0 0 0 0 0 TIMING: 407000 CPU: 5245.87, 0.0128935/step Wall: 5284.24, 0.0129891/step, 0.342769 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 407000 1753.4786 3373.0542 3474.2475 727.0821 -36.2901 -1105.4050 0.0000 25221.2214 4857.1094 38264.4982 296.6993 33407.3888 38302.4380 299.5348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 407000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 407000 WRITING COORDINATES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 407100 0 0 0 0 0 0 0 0 0 GPRESSURE: 407100 0 0 0 0 0 0 0 0 0 PRESSAVG: 407100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407100 0 0 0 0 0 0 0 0 0 ENERGY: 407100 1724.3743 3315.4677 3462.9743 716.1067 -37.0019 -1028.6244 0.0000 25224.7859 4903.4767 38281.5593 299.5316 33378.0826 38322.6733 298.7002 PRESSURE: 407200 0 0 0 0 0 0 0 0 0 GPRESSURE: 407200 0 0 0 0 0 0 0 0 0 PRESSAVG: 407200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407200 0 0 0 0 0 0 0 0 0 ENERGY: 407200 1750.9949 3400.2932 3473.1972 714.5632 -36.4708 -1102.4685 0.0000 25210.1173 4886.3365 38296.5629 298.4846 33410.2264 38342.6520 299.9626 PRESSURE: 407300 0 0 0 0 0 0 0 0 0 GPRESSURE: 407300 0 0 0 0 0 0 0 0 0 PRESSAVG: 407300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407300 0 0 0 0 0 0 0 0 0 ENERGY: 407300 1728.8549 3377.0518 3463.3046 716.2317 -35.1643 -1104.4951 0.0000 25226.0831 4909.5743 38281.4410 299.9041 33371.8666 38320.9200 301.1432 PRESSURE: 407400 0 0 0 0 0 0 0 0 0 GPRESSURE: 407400 0 0 0 0 0 0 0 0 0 PRESSAVG: 407400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407400 0 0 0 0 0 0 0 0 0 ENERGY: 407400 1757.9340 3349.7752 3457.2310 706.9188 -36.4631 -1132.1711 0.0000 25231.2680 4911.4665 38245.9593 300.0197 33334.4928 38289.9426 299.0358 PRESSURE: 407500 0 0 0 0 0 0 0 0 0 GPRESSURE: 407500 0 0 0 0 0 0 0 0 0 PRESSAVG: 407500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407500 0 0 0 0 0 0 0 0 0 ENERGY: 407500 1769.2615 3321.4616 3448.3468 708.0185 -37.3545 -1081.7301 0.0000 25210.0360 4859.4647 38197.5046 296.8432 33338.0398 38240.1991 298.2654 PRESSURE: 407600 0 0 0 0 0 0 0 0 0 GPRESSURE: 407600 0 0 0 0 0 0 0 0 0 PRESSAVG: 407600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407600 0 0 0 0 0 0 0 0 0 ENERGY: 407600 1704.1923 3251.4952 3462.2282 712.6601 -37.0049 -1059.4236 0.0000 25184.8820 4916.9453 38135.9746 300.3544 33219.0293 38178.0815 296.9064 PRESSURE: 407700 0 0 0 0 0 0 0 0 0 GPRESSURE: 407700 0 0 0 0 0 0 0 0 0 PRESSAVG: 407700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407700 0 0 0 0 0 0 0 0 0 ENERGY: 407700 1762.4134 3293.3730 3446.9887 728.6063 -38.0454 -1056.2704 0.0000 25202.8275 4906.0219 38245.9150 299.6871 33339.8931 38287.7377 296.9016 PRESSURE: 407800 0 0 0 0 0 0 0 0 0 GPRESSURE: 407800 0 0 0 0 0 0 0 0 0 PRESSAVG: 407800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407800 0 0 0 0 0 0 0 0 0 ENERGY: 407800 1788.2779 3338.3447 3474.1472 722.4612 -37.3653 -1133.0767 0.0000 25233.8855 4807.6587 38194.3333 293.6786 33386.6746 38231.5943 297.2270 PRESSURE: 407900 0 0 0 0 0 0 0 0 0 GPRESSURE: 407900 0 0 0 0 0 0 0 0 0 PRESSAVG: 407900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 407900 0 0 0 0 0 0 0 0 0 ENERGY: 407900 1756.0968 3354.5014 3455.6488 710.2207 -37.1201 -1089.6874 0.0000 25210.2974 4839.2075 38199.1651 295.6057 33359.9576 38235.1772 297.6557 PRESSURE: 408000 0 0 0 0 0 0 0 0 0 GPRESSURE: 408000 0 0 0 0 0 0 0 0 0 PRESSAVG: 408000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408000 0 0 0 0 0 0 0 0 0 TIMING: 408000 CPU: 5258.75, 0.0128863/step Wall: 5297.23, 0.0129816/step, 0.338965 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 408000 1803.2677 3339.2715 3467.4592 697.0063 -36.1760 -1151.6732 0.0000 25228.7898 4853.1143 38201.0594 296.4552 33347.9452 38242.4499 298.3164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 408000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 408000 WRITING COORDINATES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 408100 0 0 0 0 0 0 0 0 0 GPRESSURE: 408100 0 0 0 0 0 0 0 0 0 PRESSAVG: 408100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408100 0 0 0 0 0 0 0 0 0 ENERGY: 408100 1753.1577 3268.9546 3448.1691 738.7591 -36.0024 -1009.1015 0.0000 25182.3193 4864.7501 38211.0061 297.1660 33346.2560 38251.5661 299.0320 PRESSURE: 408200 0 0 0 0 0 0 0 0 0 GPRESSURE: 408200 0 0 0 0 0 0 0 0 0 PRESSAVG: 408200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408200 0 0 0 0 0 0 0 0 0 ENERGY: 408200 1756.7780 3324.7036 3444.3585 706.5942 -34.4827 -1107.5803 0.0000 25204.1907 4908.9124 38203.4744 299.8637 33294.5620 38244.3218 298.2197 LDB: ============= START OF LOAD BALANCING ============== 5301.2 LDB: ============== END OF LOAD BALANCING =============== 5301.2 LDB: =============== DONE WITH MIGRATION ================ 5301.2 PRESSURE: 408300 0 0 0 0 0 0 0 0 0 GPRESSURE: 408300 0 0 0 0 0 0 0 0 0 PRESSAVG: 408300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408300 0 0 0 0 0 0 0 0 0 ENERGY: 408300 1727.8635 3320.4376 3465.7886 705.6762 -35.4491 -1120.9039 0.0000 25202.9189 4964.4922 38230.8239 303.2588 33266.3318 38275.0717 298.3526 LDB: ============= START OF LOAD BALANCING ============== 5302.51 LDB: ============== END OF LOAD BALANCING =============== 5302.51 LDB: =============== DONE WITH MIGRATION ================ 5302.51 PRESSURE: 408400 0 0 0 0 0 0 0 0 0 GPRESSURE: 408400 0 0 0 0 0 0 0 0 0 PRESSAVG: 408400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408400 0 0 0 0 0 0 0 0 0 ENERGY: 408400 1760.8206 3362.6439 3459.9907 647.8982 -34.8643 -1066.8849 0.0000 25199.0823 4978.2314 38306.9178 304.0981 33328.6865 38347.9860 300.9706 PRESSURE: 408500 0 0 0 0 0 0 0 0 0 GPRESSURE: 408500 0 0 0 0 0 0 0 0 0 PRESSAVG: 408500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408500 0 0 0 0 0 0 0 0 0 ENERGY: 408500 1768.5650 3351.2668 3443.2245 707.8616 -35.4604 -1094.6766 0.0000 25211.9555 4937.2157 38289.9522 301.5926 33352.7364 38328.3095 301.7322 PRESSURE: 408600 0 0 0 0 0 0 0 0 0 GPRESSURE: 408600 0 0 0 0 0 0 0 0 0 PRESSAVG: 408600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408600 0 0 0 0 0 0 0 0 0 ENERGY: 408600 1805.8335 3335.1796 3458.0957 730.8760 -36.1290 -1135.5795 0.0000 25229.3819 4937.8188 38325.4771 301.6295 33387.6583 38362.0547 302.3392 PRESSURE: 408700 0 0 0 0 0 0 0 0 0 GPRESSURE: 408700 0 0 0 0 0 0 0 0 0 PRESSAVG: 408700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408700 0 0 0 0 0 0 0 0 0 ENERGY: 408700 1754.3902 3339.2631 3471.2386 732.6772 -35.9610 -1103.7320 0.0000 25229.6622 4946.8181 38334.3564 302.1792 33387.5383 38375.4443 301.2721 PRESSURE: 408800 0 0 0 0 0 0 0 0 0 GPRESSURE: 408800 0 0 0 0 0 0 0 0 0 PRESSAVG: 408800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408800 0 0 0 0 0 0 0 0 0 ENERGY: 408800 1782.1534 3320.5821 3492.6991 706.4194 -35.2638 -1113.2746 0.0000 25220.9262 4909.0824 38283.3242 299.8741 33374.2418 38322.4461 300.5665 PRESSURE: 408900 0 0 0 0 0 0 0 0 0 GPRESSURE: 408900 0 0 0 0 0 0 0 0 0 PRESSAVG: 408900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 408900 0 0 0 0 0 0 0 0 0 ENERGY: 408900 1775.4623 3253.0674 3510.5956 722.3071 -35.7385 -1129.2237 0.0000 25228.6861 4906.7849 38231.9411 299.7337 33325.1562 38276.4885 298.6762 PRESSURE: 409000 0 0 0 0 0 0 0 0 0 GPRESSURE: 409000 0 0 0 0 0 0 0 0 0 PRESSAVG: 409000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409000 0 0 0 0 0 0 0 0 0 TIMING: 409000 CPU: 5271.64, 0.0128848/step Wall: 5310.21, 0.0129794/step, 0.335302 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 409000 1739.9009 3334.8692 3473.5378 702.7779 -36.4526 -1052.3640 0.0000 25200.2916 4913.7639 38276.3246 300.1600 33362.5608 38316.2272 299.0537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 409000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 409000 WRITING COORDINATES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 409100 0 0 0 0 0 0 0 0 0 GPRESSURE: 409100 0 0 0 0 0 0 0 0 0 PRESSAVG: 409100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409100 0 0 0 0 0 0 0 0 0 ENERGY: 409100 1732.0734 3296.7849 3502.6668 718.3351 -35.3544 -1029.3447 0.0000 25200.9924 4910.3611 38296.5146 299.9522 33386.1536 38340.1761 299.8569 PRESSURE: 409200 0 0 0 0 0 0 0 0 0 GPRESSURE: 409200 0 0 0 0 0 0 0 0 0 PRESSAVG: 409200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409200 0 0 0 0 0 0 0 0 0 ENERGY: 409200 1755.1740 3330.0978 3465.6660 724.9558 -34.6851 -1094.4702 0.0000 25199.9036 4902.8807 38249.5227 299.4952 33346.6420 38290.2289 299.5658 PRESSURE: 409300 0 0 0 0 0 0 0 0 0 GPRESSURE: 409300 0 0 0 0 0 0 0 0 0 PRESSAVG: 409300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409300 0 0 0 0 0 0 0 0 0 ENERGY: 409300 1754.2094 3324.3591 3487.3289 726.7647 -34.2055 -1048.4104 0.0000 25177.0742 4903.9297 38291.0500 299.5593 33387.1203 38330.0453 300.2483 PRESSURE: 409400 0 0 0 0 0 0 0 0 0 GPRESSURE: 409400 0 0 0 0 0 0 0 0 0 PRESSAVG: 409400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409400 0 0 0 0 0 0 0 0 0 ENERGY: 409400 1838.1432 3334.1184 3498.6750 712.9413 -35.4926 -1077.3257 0.0000 25192.8608 4872.8444 38336.7648 297.6605 33463.9204 38377.7646 300.9902 PRESSURE: 409500 0 0 0 0 0 0 0 0 0 GPRESSURE: 409500 0 0 0 0 0 0 0 0 0 PRESSAVG: 409500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409500 0 0 0 0 0 0 0 0 0 ENERGY: 409500 1842.4721 3315.7401 3498.5708 692.2139 -35.9175 -1117.0013 0.0000 25209.3614 4873.1932 38278.6326 297.6818 33405.4394 38315.9317 299.6077 PRESSURE: 409600 0 0 0 0 0 0 0 0 0 GPRESSURE: 409600 0 0 0 0 0 0 0 0 0 PRESSAVG: 409600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409600 0 0 0 0 0 0 0 0 0 ENERGY: 409600 1775.0459 3280.4198 3489.3731 741.0181 -35.2685 -1018.6936 0.0000 25188.2918 4972.3100 38392.4966 303.7364 33420.1867 38433.5146 302.3103 PRESSURE: 409700 0 0 0 0 0 0 0 0 0 GPRESSURE: 409700 0 0 0 0 0 0 0 0 0 PRESSAVG: 409700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409700 0 0 0 0 0 0 0 0 0 ENERGY: 409700 1723.6629 3311.2885 3513.5075 710.4253 -35.6939 -1079.6443 0.0000 25230.5606 5030.5429 38404.6495 307.2936 33374.1067 38445.2473 303.1919 PRESSURE: 409800 0 0 0 0 0 0 0 0 0 GPRESSURE: 409800 0 0 0 0 0 0 0 0 0 PRESSAVG: 409800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409800 0 0 0 0 0 0 0 0 0 ENERGY: 409800 1855.8196 3361.9107 3471.1576 695.5567 -35.5900 -1094.5213 0.0000 25224.9525 4877.8577 38357.1437 297.9667 33479.2860 38390.5694 303.8437 PRESSURE: 409900 0 0 0 0 0 0 0 0 0 GPRESSURE: 409900 0 0 0 0 0 0 0 0 0 PRESSAVG: 409900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 409900 0 0 0 0 0 0 0 0 0 ENERGY: 409900 1802.1463 3337.6764 3452.5413 710.0197 -35.7305 -1080.2741 0.0000 25195.9107 4974.8540 38357.1437 303.8918 33382.2897 38398.8616 304.3486 PRESSURE: 410000 0 0 0 0 0 0 0 0 0 GPRESSURE: 410000 0 0 0 0 0 0 0 0 0 PRESSAVG: 410000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410000 0 0 0 0 0 0 0 0 0 TIMING: 410000 CPU: 5284.51, 0.0128714/step Wall: 5323.17, 0.0129683/step, 0.331413 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 410000 1793.8631 3287.6255 3450.2114 739.3691 -36.2830 -1087.5849 0.0000 25180.8263 5029.1845 38357.2121 307.2106 33328.0276 38399.7625 303.2217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410100 0 0 0 0 0 0 0 0 0 GPRESSURE: 410100 0 0 0 0 0 0 0 0 0 PRESSAVG: 410100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410100 0 0 0 0 0 0 0 0 0 ENERGY: 410100 1778.7772 3323.7130 3496.3824 725.0095 -35.4720 -1110.2498 0.0000 25196.3859 4931.1271 38305.6733 301.2207 33374.5462 38345.5371 302.2468 PRESSURE: 410200 0 0 0 0 0 0 0 0 0 GPRESSURE: 410200 0 0 0 0 0 0 0 0 0 PRESSAVG: 410200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410200 0 0 0 0 0 0 0 0 0 ENERGY: 410200 1737.2918 3345.2064 3514.8503 718.3895 -35.8423 -1056.8365 0.0000 25186.8378 4950.3828 38360.2796 302.3969 33409.8968 38400.2049 301.3791 PRESSURE: 410300 0 0 0 0 0 0 0 0 0 GPRESSURE: 410300 0 0 0 0 0 0 0 0 0 PRESSAVG: 410300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410300 0 0 0 0 0 0 0 0 0 ENERGY: 410300 1733.6582 3333.7584 3485.9249 716.8489 -36.4956 -1045.7359 0.0000 25181.3101 4913.8749 38283.1438 300.1668 33369.2689 38322.4806 302.2058 PRESSURE: 410400 0 0 0 0 0 0 0 0 0 GPRESSURE: 410400 0 0 0 0 0 0 0 0 0 PRESSAVG: 410400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410400 0 0 0 0 0 0 0 0 0 ENERGY: 410400 1807.5662 3342.8152 3490.2265 716.1760 -36.3711 -1124.8936 0.0000 25184.0419 4868.5566 38248.1177 297.3985 33379.5611 38287.0740 300.3531 PRESSURE: 410500 0 0 0 0 0 0 0 0 0 GPRESSURE: 410500 0 0 0 0 0 0 0 0 0 PRESSAVG: 410500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410500 0 0 0 0 0 0 0 0 0 ENERGY: 410500 1771.1718 3326.4871 3507.1149 713.5117 -35.5563 -1074.5185 0.0000 25188.0469 4888.5815 38284.8391 298.6218 33396.2576 38323.3124 300.5928 PRESSURE: 410600 0 0 0 0 0 0 0 0 0 GPRESSURE: 410600 0 0 0 0 0 0 0 0 0 PRESSAVG: 410600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410600 0 0 0 0 0 0 0 0 0 ENERGY: 410600 1747.3375 3367.5117 3500.7726 745.0127 -36.9170 -1077.6374 0.0000 25188.5906 4826.3801 38261.0508 294.8222 33434.6707 38295.1385 298.8851 PRESSURE: 410700 0 0 0 0 0 0 0 0 0 GPRESSURE: 410700 0 0 0 0 0 0 0 0 0 PRESSAVG: 410700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410700 0 0 0 0 0 0 0 0 0 ENERGY: 410700 1775.1993 3268.1586 3505.6518 765.1610 -36.7194 -1079.6636 0.0000 25210.2877 4902.6984 38310.7738 299.4841 33408.0754 38346.1501 299.5120 PRESSURE: 410800 0 0 0 0 0 0 0 0 0 GPRESSURE: 410800 0 0 0 0 0 0 0 0 0 PRESSAVG: 410800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410800 0 0 0 0 0 0 0 0 0 ENERGY: 410800 1746.5764 3384.1165 3482.9047 698.0361 -36.0172 -1078.0766 0.0000 25210.1107 4919.9521 38327.6028 300.5381 33407.6507 38364.3926 300.0154 PRESSURE: 410900 0 0 0 0 0 0 0 0 0 GPRESSURE: 410900 0 0 0 0 0 0 0 0 0 PRESSAVG: 410900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 410900 0 0 0 0 0 0 0 0 0 ENERGY: 410900 1749.2215 3290.9124 3498.3598 723.4154 -36.5514 -1062.5830 0.0000 25202.8560 4926.0630 38291.6937 300.9113 33365.6307 38329.8109 301.0403 PRESSURE: 411000 0 0 0 0 0 0 0 0 0 GPRESSURE: 411000 0 0 0 0 0 0 0 0 0 PRESSAVG: 411000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411000 0 0 0 0 0 0 0 0 0 TIMING: 411000 CPU: 5297.38, 0.0128671/step Wall: 5336.14, 0.0129617/step, 0.327643 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 411000 1756.8388 3409.9981 3497.2528 701.9034 -36.7585 -1113.4924 0.0000 25224.0256 4896.2242 38335.9919 299.0886 33439.7678 38375.6018 301.9784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 411000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 411000 WRITING COORDINATES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411100 0 0 0 0 0 0 0 0 0 GPRESSURE: 411100 0 0 0 0 0 0 0 0 0 PRESSAVG: 411100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411100 0 0 0 0 0 0 0 0 0 ENERGY: 411100 1843.9780 3325.0365 3479.0429 701.6923 -36.2115 -1104.0989 0.0000 25221.9219 4837.6853 38269.0465 295.5127 33431.3612 38305.0310 300.9231 PRESSURE: 411200 0 0 0 0 0 0 0 0 0 GPRESSURE: 411200 0 0 0 0 0 0 0 0 0 PRESSAVG: 411200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411200 0 0 0 0 0 0 0 0 0 ENERGY: 411200 1788.5248 3250.0841 3489.8599 741.8086 -35.5305 -1083.5952 0.0000 25219.1649 4890.8809 38261.1977 298.7622 33370.3167 38299.6153 298.8707 PRESSURE: 411300 0 0 0 0 0 0 0 0 0 GPRESSURE: 411300 0 0 0 0 0 0 0 0 0 PRESSAVG: 411300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411300 0 0 0 0 0 0 0 0 0 ENERGY: 411300 1768.6131 3297.1488 3478.8351 705.5486 -36.3983 -1121.1471 0.0000 25218.7184 4894.6113 38205.9301 298.9901 33311.3188 38250.1450 298.7106 PRESSURE: 411400 0 0 0 0 0 0 0 0 0 GPRESSURE: 411400 0 0 0 0 0 0 0 0 0 PRESSAVG: 411400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411400 0 0 0 0 0 0 0 0 0 ENERGY: 411400 1804.8283 3327.0395 3506.8729 690.1615 -36.3169 -1129.6325 0.0000 25239.5193 4803.2366 38205.7088 293.4084 33402.4721 38242.7363 298.3163 PRESSURE: 411500 0 0 0 0 0 0 0 0 0 GPRESSURE: 411500 0 0 0 0 0 0 0 0 0 PRESSAVG: 411500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411500 0 0 0 0 0 0 0 0 0 ENERGY: 411500 1722.2246 3315.4003 3520.8195 725.4744 -36.3661 -1087.6011 0.0000 25194.8937 4901.8635 38256.7088 299.4331 33354.8454 38294.4348 298.6299 PRESSURE: 411600 0 0 0 0 0 0 0 0 0 GPRESSURE: 411600 0 0 0 0 0 0 0 0 0 PRESSAVG: 411600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411600 0 0 0 0 0 0 0 0 0 ENERGY: 411600 1709.7024 3386.0987 3494.4344 688.5162 -37.1958 -1080.1630 0.0000 25192.7010 4920.5578 38274.6518 300.5751 33354.0940 38320.3029 298.6551 PRESSURE: 411700 0 0 0 0 0 0 0 0 0 GPRESSURE: 411700 0 0 0 0 0 0 0 0 0 PRESSAVG: 411700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411700 0 0 0 0 0 0 0 0 0 ENERGY: 411700 1757.8978 3347.7894 3493.9607 709.7388 -37.3659 -1066.5807 0.0000 25177.7759 4871.1265 38254.3423 297.5555 33383.2158 38291.1568 299.8839 PRESSURE: 411800 0 0 0 0 0 0 0 0 0 GPRESSURE: 411800 0 0 0 0 0 0 0 0 0 PRESSAVG: 411800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411800 0 0 0 0 0 0 0 0 0 ENERGY: 411800 1751.9770 3331.0418 3489.1116 723.6860 -37.5314 -1114.9126 0.0000 25181.0433 4977.0720 38301.4877 304.0273 33324.4157 38342.3880 299.8044 PRESSURE: 411900 0 0 0 0 0 0 0 0 0 GPRESSURE: 411900 0 0 0 0 0 0 0 0 0 PRESSAVG: 411900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 411900 0 0 0 0 0 0 0 0 0 ENERGY: 411900 1766.0161 3407.2427 3494.0817 708.6582 -38.1287 -1088.4163 0.0000 25194.0444 4903.5255 38347.0237 299.5346 33443.4982 38387.5204 301.8900 PRESSURE: 412000 0 0 0 0 0 0 0 0 0 GPRESSURE: 412000 0 0 0 0 0 0 0 0 0 PRESSAVG: 412000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412000 0 0 0 0 0 0 0 0 0 TIMING: 412000 CPU: 5310.25, 0.0128794/step Wall: 5349.11, 0.0129746/step, 0.324365 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 412000 1786.4705 3334.8606 3452.5932 725.6971 -37.9403 -1102.8597 0.0000 25195.4980 4973.8737 38328.1932 303.8319 33354.3194 38368.3995 301.6291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 412000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 412000 WRITING COORDINATES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 412100 0 0 0 0 0 0 0 0 0 GPRESSURE: 412100 0 0 0 0 0 0 0 0 0 PRESSAVG: 412100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412100 0 0 0 0 0 0 0 0 0 ENERGY: 412100 1727.1705 3327.1507 3502.3067 696.6035 -37.7273 -1065.6308 0.0000 25197.8492 4962.3056 38310.0281 303.1252 33347.7225 38346.1028 302.2096 PRESSURE: 412200 0 0 0 0 0 0 0 0 0 GPRESSURE: 412200 0 0 0 0 0 0 0 0 0 PRESSAVG: 412200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412200 0 0 0 0 0 0 0 0 0 ENERGY: 412200 1739.8512 3398.0226 3483.2917 721.2149 -37.7984 -1110.0695 0.0000 25234.7308 4845.4615 38274.7049 295.9878 33429.2434 38313.6951 299.7106 LDB: ============= START OF LOAD BALANCING ============== 5353.09 LDB: ============== END OF LOAD BALANCING =============== 5353.09 LDB: =============== DONE WITH MIGRATION ================ 5353.09 PRESSURE: 412300 0 0 0 0 0 0 0 0 0 GPRESSURE: 412300 0 0 0 0 0 0 0 0 0 PRESSAVG: 412300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412300 0 0 0 0 0 0 0 0 0 ENERGY: 412300 1747.1439 3329.8813 3474.2191 687.0728 -37.7531 -1061.2768 0.0000 25214.0280 4911.3574 38264.6727 300.0130 33353.3153 38302.4690 300.5496 LDB: ============= START OF LOAD BALANCING ============== 5354.41 LDB: ============== END OF LOAD BALANCING =============== 5354.41 LDB: =============== DONE WITH MIGRATION ================ 5354.41 PRESSURE: 412400 0 0 0 0 0 0 0 0 0 GPRESSURE: 412400 0 0 0 0 0 0 0 0 0 PRESSAVG: 412400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412400 0 0 0 0 0 0 0 0 0 ENERGY: 412400 1776.7842 3385.9995 3499.7653 704.1930 -37.0291 -1143.6316 0.0000 25243.6222 4855.8280 38285.5314 296.6210 33429.7034 38326.4494 301.0205 PRESSURE: 412500 0 0 0 0 0 0 0 0 0 GPRESSURE: 412500 0 0 0 0 0 0 0 0 0 PRESSAVG: 412500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412500 0 0 0 0 0 0 0 0 0 ENERGY: 412500 1773.3105 3314.9161 3471.5154 727.7035 -38.0402 -1099.4117 0.0000 25213.4005 4925.9101 38289.3041 300.9020 33363.3940 38331.1458 301.8557 PRESSURE: 412600 0 0 0 0 0 0 0 0 0 GPRESSURE: 412600 0 0 0 0 0 0 0 0 0 PRESSAVG: 412600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412600 0 0 0 0 0 0 0 0 0 ENERGY: 412600 1734.7658 3399.7010 3465.4558 700.4129 -37.3489 -1108.0789 0.0000 25219.2052 4884.1186 38258.2315 298.3491 33374.1129 38304.6879 299.1294 PRESSURE: 412700 0 0 0 0 0 0 0 0 0 GPRESSURE: 412700 0 0 0 0 0 0 0 0 0 PRESSAVG: 412700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412700 0 0 0 0 0 0 0 0 0 ENERGY: 412700 1728.1052 3282.3520 3487.1068 729.8255 -35.7126 -1105.3948 0.0000 25212.9558 4930.6667 38229.9046 301.1926 33299.2379 38269.1661 298.8414 PRESSURE: 412800 0 0 0 0 0 0 0 0 0 GPRESSURE: 412800 0 0 0 0 0 0 0 0 0 PRESSAVG: 412800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412800 0 0 0 0 0 0 0 0 0 ENERGY: 412800 1758.9091 3332.9600 3513.1986 695.8133 -35.8616 -1104.9210 0.0000 25214.4510 4820.4219 38194.9714 294.4582 33374.5495 38234.1094 297.1498 PRESSURE: 412900 0 0 0 0 0 0 0 0 0 GPRESSURE: 412900 0 0 0 0 0 0 0 0 0 PRESSAVG: 412900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 412900 0 0 0 0 0 0 0 0 0 ENERGY: 412900 1762.1258 3329.2508 3492.2914 690.4903 -37.3476 -1127.7655 0.0000 25240.1026 4881.0438 38230.1915 298.1613 33349.1478 38261.6254 298.5486 PRESSURE: 413000 0 0 0 0 0 0 0 0 0 GPRESSURE: 413000 0 0 0 0 0 0 0 0 0 PRESSAVG: 413000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413000 0 0 0 0 0 0 0 0 0 TIMING: 413000 CPU: 5323.17, 0.0129118/step Wall: 5362.12, 0.0130063/step, 0.321544 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 413000 1779.4707 3327.3676 3495.8593 718.3046 -37.0216 -1091.7142 0.0000 25195.9680 4850.6871 38238.9215 296.3070 33388.2343 38277.9134 298.2401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 413000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 413000 WRITING COORDINATES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 413100 0 0 0 0 0 0 0 0 0 GPRESSURE: 413100 0 0 0 0 0 0 0 0 0 PRESSAVG: 413100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413100 0 0 0 0 0 0 0 0 0 ENERGY: 413100 1739.8103 3337.7124 3463.9478 687.5671 -36.0300 -1082.1497 0.0000 25185.1103 4913.0993 38209.0675 300.1194 33295.9682 38257.7164 300.0428 PRESSURE: 413200 0 0 0 0 0 0 0 0 0 GPRESSURE: 413200 0 0 0 0 0 0 0 0 0 PRESSAVG: 413200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413200 0 0 0 0 0 0 0 0 0 ENERGY: 413200 1721.2363 3321.2696 3474.7136 672.7706 -36.3935 -1105.1532 0.0000 25193.8856 4934.3108 38176.6398 301.4152 33242.3289 38220.8973 298.5716 PRESSURE: 413300 0 0 0 0 0 0 0 0 0 GPRESSURE: 413300 0 0 0 0 0 0 0 0 0 PRESSAVG: 413300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413300 0 0 0 0 0 0 0 0 0 ENERGY: 413300 1753.0792 3284.0969 3447.5429 744.9320 -35.2274 -1065.6029 0.0000 25186.3870 4826.8144 38142.0222 294.8487 33315.2078 38178.8991 297.1792 PRESSURE: 413400 0 0 0 0 0 0 0 0 0 GPRESSURE: 413400 0 0 0 0 0 0 0 0 0 PRESSAVG: 413400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413400 0 0 0 0 0 0 0 0 0 ENERGY: 413400 1728.6721 3337.4733 3483.8739 702.7460 -36.5818 -1100.5985 0.0000 25188.3935 4949.1607 38253.1393 302.3223 33303.9786 38298.3407 298.8535 PRESSURE: 413500 0 0 0 0 0 0 0 0 0 GPRESSURE: 413500 0 0 0 0 0 0 0 0 0 PRESSAVG: 413500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413500 0 0 0 0 0 0 0 0 0 ENERGY: 413500 1741.6741 3331.8469 3509.6463 686.7695 -36.4662 -1096.2097 0.0000 25203.1884 4880.1165 38220.5659 298.1047 33340.4494 38260.7192 299.2650 PRESSURE: 413600 0 0 0 0 0 0 0 0 0 GPRESSURE: 413600 0 0 0 0 0 0 0 0 0 PRESSAVG: 413600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413600 0 0 0 0 0 0 0 0 0 ENERGY: 413600 1712.2678 3348.7855 3470.8859 703.6705 -37.5687 -1104.0183 0.0000 25201.1977 4913.9938 38209.2142 300.1741 33295.2205 38247.5545 297.9808 PRESSURE: 413700 0 0 0 0 0 0 0 0 0 GPRESSURE: 413700 0 0 0 0 0 0 0 0 0 PRESSAVG: 413700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413700 0 0 0 0 0 0 0 0 0 ENERGY: 413700 1721.9127 3300.3523 3475.1724 708.2289 -36.2967 -1087.4590 0.0000 25200.3460 4868.9972 38151.2537 297.4254 33282.2565 38189.2751 297.7532 PRESSURE: 413800 0 0 0 0 0 0 0 0 0 GPRESSURE: 413800 0 0 0 0 0 0 0 0 0 PRESSAVG: 413800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413800 0 0 0 0 0 0 0 0 0 ENERGY: 413800 1722.4039 3393.8675 3475.5503 691.8299 -35.9178 -1099.7664 0.0000 25173.5590 4840.8229 38162.3492 295.7044 33321.5264 38199.1264 296.1343 PRESSURE: 413900 0 0 0 0 0 0 0 0 0 GPRESSURE: 413900 0 0 0 0 0 0 0 0 0 PRESSAVG: 413900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 413900 0 0 0 0 0 0 0 0 0 ENERGY: 413900 1740.7961 3278.3391 3504.0175 704.8760 -36.0294 -1066.1018 0.0000 25178.8082 4851.3540 38156.0597 296.3477 33304.7057 38195.4852 297.5834 PRESSURE: 414000 0 0 0 0 0 0 0 0 0 GPRESSURE: 414000 0 0 0 0 0 0 0 0 0 PRESSAVG: 414000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414000 0 0 0 0 0 0 0 0 0 TIMING: 414000 CPU: 5336.06, 0.0128896/step Wall: 5375.1, 0.0129859/step, 0.317434 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 414000 1755.4494 3331.2321 3495.4726 691.7616 -35.9810 -1121.6627 0.0000 25200.0490 4919.1994 38235.5204 300.4921 33316.3211 38273.3529 298.5053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 414000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 414000 WRITING COORDINATES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 414100 0 0 0 0 0 0 0 0 0 GPRESSURE: 414100 0 0 0 0 0 0 0 0 0 PRESSAVG: 414100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414100 0 0 0 0 0 0 0 0 0 ENERGY: 414100 1709.1486 3326.4358 3525.1386 705.3980 -36.3182 -1100.4235 0.0000 25192.6914 4928.8776 38250.9481 301.0833 33322.0705 38289.0851 299.1677 PRESSURE: 414200 0 0 0 0 0 0 0 0 0 GPRESSURE: 414200 0 0 0 0 0 0 0 0 0 PRESSAVG: 414200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414200 0 0 0 0 0 0 0 0 0 ENERGY: 414200 1768.9717 3345.4307 3471.6754 700.2217 -37.6772 -1151.4830 0.0000 25181.5054 4899.0211 38177.6658 299.2595 33278.6447 38221.1260 298.3055 PRESSURE: 414300 0 0 0 0 0 0 0 0 0 GPRESSURE: 414300 0 0 0 0 0 0 0 0 0 PRESSAVG: 414300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414300 0 0 0 0 0 0 0 0 0 ENERGY: 414300 1718.5647 3394.8933 3469.9864 712.6995 -36.6934 -1074.6425 0.0000 25194.3659 4839.0318 38218.2056 295.5950 33379.1739 38259.0002 298.4397 PRESSURE: 414400 0 0 0 0 0 0 0 0 0 GPRESSURE: 414400 0 0 0 0 0 0 0 0 0 PRESSAVG: 414400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414400 0 0 0 0 0 0 0 0 0 ENERGY: 414400 1755.5982 3324.1453 3482.0338 716.1782 -36.8596 -1081.6483 0.0000 25210.7741 4901.7355 38271.9571 299.4253 33370.2216 38311.9306 299.9803 PRESSURE: 414500 0 0 0 0 0 0 0 0 0 GPRESSURE: 414500 0 0 0 0 0 0 0 0 0 PRESSAVG: 414500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414500 0 0 0 0 0 0 0 0 0 ENERGY: 414500 1733.1788 3357.2665 3500.5890 751.8024 -36.4800 -1138.1644 0.0000 25211.6857 4892.1175 38271.9954 298.8378 33379.8779 38313.7760 300.2419 PRESSURE: 414600 0 0 0 0 0 0 0 0 0 GPRESSURE: 414600 0 0 0 0 0 0 0 0 0 PRESSAVG: 414600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414600 0 0 0 0 0 0 0 0 0 ENERGY: 414600 1704.1098 3337.3312 3474.2019 697.1429 -36.7297 -1094.8334 0.0000 25218.3984 4881.4292 38181.0504 298.1849 33299.6212 38221.4930 299.2047 PRESSURE: 414700 0 0 0 0 0 0 0 0 0 GPRESSURE: 414700 0 0 0 0 0 0 0 0 0 PRESSAVG: 414700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414700 0 0 0 0 0 0 0 0 0 ENERGY: 414700 1754.4021 3287.9460 3460.6989 702.1868 -37.5536 -1104.2592 0.0000 25215.3414 4824.1084 38102.8710 294.6834 33278.7625 38140.4425 295.5425 PRESSURE: 414800 0 0 0 0 0 0 0 0 0 GPRESSURE: 414800 0 0 0 0 0 0 0 0 0 PRESSAVG: 414800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414800 0 0 0 0 0 0 0 0 0 ENERGY: 414800 1757.3928 3246.1548 3478.4763 709.5269 -36.4226 -1103.3501 0.0000 25232.0914 4913.7431 38197.6125 300.1588 33283.8694 38235.9144 296.3237 PRESSURE: 414900 0 0 0 0 0 0 0 0 0 GPRESSURE: 414900 0 0 0 0 0 0 0 0 0 PRESSAVG: 414900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 414900 0 0 0 0 0 0 0 0 0 ENERGY: 414900 1745.2664 3312.5339 3489.9111 699.5931 -37.0155 -1101.2485 0.0000 25215.1224 4864.7450 38188.9079 297.1657 33324.1629 38228.0214 298.1028 PRESSURE: 415000 0 0 0 0 0 0 0 0 0 GPRESSURE: 415000 0 0 0 0 0 0 0 0 0 PRESSAVG: 415000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415000 0 0 0 0 0 0 0 0 0 TIMING: 415000 CPU: 5348.95, 0.0128891/step Wall: 5388.09, 0.0129845/step, 0.313792 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 415000 1815.4534 3315.1558 3448.4201 718.1217 -36.5983 -1112.9038 0.0000 25198.5417 4863.1336 38209.3243 297.0673 33346.1906 38247.7253 297.5035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 415100 0 0 0 0 0 0 0 0 0 GPRESSURE: 415100 0 0 0 0 0 0 0 0 0 PRESSAVG: 415100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415100 0 0 0 0 0 0 0 0 0 ENERGY: 415100 1830.0955 3392.4872 3484.5510 660.6488 -37.3860 -1110.3677 0.0000 25201.9828 4846.3489 38268.3604 296.0420 33422.0115 38306.7341 298.4634 PRESSURE: 415200 0 0 0 0 0 0 0 0 0 GPRESSURE: 415200 0 0 0 0 0 0 0 0 0 PRESSAVG: 415200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415200 0 0 0 0 0 0 0 0 0 ENERGY: 415200 1787.5201 3343.1620 3485.2915 711.2934 -36.9579 -1083.4764 0.0000 25199.9757 4807.9828 38214.7913 293.6984 33406.8085 38253.0217 299.2236 PRESSURE: 415300 0 0 0 0 0 0 0 0 0 GPRESSURE: 415300 0 0 0 0 0 0 0 0 0 PRESSAVG: 415300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415300 0 0 0 0 0 0 0 0 0 ENERGY: 415300 1791.9263 3324.9109 3474.7323 692.6857 -37.2217 -1121.9984 0.0000 25223.2125 4856.4066 38204.6542 296.6563 33348.2476 38238.6018 297.6945 PRESSURE: 415400 0 0 0 0 0 0 0 0 0 GPRESSURE: 415400 0 0 0 0 0 0 0 0 0 PRESSAVG: 415400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415400 0 0 0 0 0 0 0 0 0 ENERGY: 415400 1776.3537 3335.9114 3501.0560 708.1513 -36.4537 -1083.2404 0.0000 25204.6542 4863.0926 38269.5251 297.0648 33406.4325 38307.0047 297.9400 PRESSURE: 415500 0 0 0 0 0 0 0 0 0 GPRESSURE: 415500 0 0 0 0 0 0 0 0 0 PRESSAVG: 415500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415500 0 0 0 0 0 0 0 0 0 ENERGY: 415500 1817.1216 3358.6402 3478.9576 706.1075 -36.1533 -1118.1971 0.0000 25192.7912 4862.7691 38262.0368 297.0450 33399.2677 38299.9785 299.6983 PRESSURE: 415600 0 0 0 0 0 0 0 0 0 GPRESSURE: 415600 0 0 0 0 0 0 0 0 0 PRESSAVG: 415600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415600 0 0 0 0 0 0 0 0 0 ENERGY: 415600 1818.8416 3283.5833 3451.3005 713.2968 -35.5711 -1078.9149 0.0000 25179.5826 4892.7117 38224.8306 298.8741 33332.1189 38264.5582 299.4271 PRESSURE: 415700 0 0 0 0 0 0 0 0 0 GPRESSURE: 415700 0 0 0 0 0 0 0 0 0 PRESSAVG: 415700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415700 0 0 0 0 0 0 0 0 0 ENERGY: 415700 1769.8290 3257.9983 3483.3974 727.3380 -35.2507 -1103.4695 0.0000 25195.2277 4958.0140 38253.0842 302.8631 33295.0702 38294.5197 298.2620 PRESSURE: 415800 0 0 0 0 0 0 0 0 0 GPRESSURE: 415800 0 0 0 0 0 0 0 0 0 PRESSAVG: 415800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415800 0 0 0 0 0 0 0 0 0 ENERGY: 415800 1796.4494 3350.0333 3506.2740 692.9184 -35.1742 -1126.7567 0.0000 25209.5160 4879.2782 38272.5384 298.0535 33393.2603 38313.3006 299.1495 PRESSURE: 415900 0 0 0 0 0 0 0 0 0 GPRESSURE: 415900 0 0 0 0 0 0 0 0 0 PRESSAVG: 415900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 415900 0 0 0 0 0 0 0 0 0 ENERGY: 415900 1760.5985 3379.9384 3450.5084 688.4548 -35.6751 -1078.7739 0.0000 25217.1181 4870.4908 38252.6601 297.5167 33382.1693 38291.9478 298.3724 PRESSURE: 416000 0 0 0 0 0 0 0 0 0 GPRESSURE: 416000 0 0 0 0 0 0 0 0 0 PRESSAVG: 416000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416000 0 0 0 0 0 0 0 0 0 TIMING: 416000 CPU: 5361.83, 0.0128814/step Wall: 5401.06, 0.0129765/step, 0.309993 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 416000 1722.8851 3325.3214 3518.7640 714.3832 -35.2158 -1071.1242 0.0000 25205.3625 4934.2480 38314.6241 301.4113 33380.3761 38358.2576 300.4252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 416000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 416000 WRITING COORDINATES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416100 0 0 0 0 0 0 0 0 0 GPRESSURE: 416100 0 0 0 0 0 0 0 0 0 PRESSAVG: 416100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416100 0 0 0 0 0 0 0 0 0 ENERGY: 416100 1770.9051 3289.9599 3500.9939 739.7227 -36.8134 -1150.4214 0.0000 25233.5552 4892.3222 38240.2243 298.8503 33347.9020 38277.6990 299.9880 PRESSURE: 416200 0 0 0 0 0 0 0 0 0 GPRESSURE: 416200 0 0 0 0 0 0 0 0 0 PRESSAVG: 416200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416200 0 0 0 0 0 0 0 0 0 ENERGY: 416200 1802.3688 3283.6210 3499.3753 693.6470 -36.3737 -1087.2229 0.0000 25215.8358 4836.1202 38207.3715 295.4171 33371.2513 38248.3297 298.2395 LDB: ============= START OF LOAD BALANCING ============== 5405.04 LDB: ============== END OF LOAD BALANCING =============== 5405.04 LDB: =============== DONE WITH MIGRATION ================ 5405.04 PRESSURE: 416300 0 0 0 0 0 0 0 0 0 GPRESSURE: 416300 0 0 0 0 0 0 0 0 0 PRESSAVG: 416300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416300 0 0 0 0 0 0 0 0 0 ENERGY: 416300 1750.7454 3298.1044 3517.6570 700.2240 -34.8880 -1060.6738 0.0000 25186.7138 4851.9114 38209.7942 296.3818 33357.8828 38248.6718 297.1424 LDB: ============= START OF LOAD BALANCING ============== 5406.36 LDB: ============== END OF LOAD BALANCING =============== 5406.36 LDB: =============== DONE WITH MIGRATION ================ 5406.36 PRESSURE: 416400 0 0 0 0 0 0 0 0 0 GPRESSURE: 416400 0 0 0 0 0 0 0 0 0 PRESSAVG: 416400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416400 0 0 0 0 0 0 0 0 0 ENERGY: 416400 1732.5823 3386.2591 3485.2924 696.2748 -35.4136 -1119.9940 0.0000 25176.4129 4910.5958 38232.0097 299.9665 33321.4139 38276.8549 298.8785 PRESSURE: 416500 0 0 0 0 0 0 0 0 0 GPRESSURE: 416500 0 0 0 0 0 0 0 0 0 PRESSAVG: 416500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416500 0 0 0 0 0 0 0 0 0 ENERGY: 416500 1697.8031 3290.1889 3490.6561 714.4950 -34.0924 -1034.0574 0.0000 25182.9439 4884.6384 38192.5755 298.3809 33307.9372 38231.3086 299.1709 PRESSURE: 416600 0 0 0 0 0 0 0 0 0 GPRESSURE: 416600 0 0 0 0 0 0 0 0 0 PRESSAVG: 416600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416600 0 0 0 0 0 0 0 0 0 ENERGY: 416600 1752.6599 3366.8446 3493.7391 710.9669 -33.9211 -1138.4961 0.0000 25214.1831 4875.7792 38241.7555 297.8397 33365.9762 38280.7136 299.4799 PRESSURE: 416700 0 0 0 0 0 0 0 0 0 GPRESSURE: 416700 0 0 0 0 0 0 0 0 0 PRESSAVG: 416700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416700 0 0 0 0 0 0 0 0 0 ENERGY: 416700 1741.7384 3308.8297 3505.4340 682.1641 -35.6919 -1132.1783 0.0000 25223.7440 4969.2730 38263.3132 303.5509 33294.0401 38301.0028 299.1532 PRESSURE: 416800 0 0 0 0 0 0 0 0 0 GPRESSURE: 416800 0 0 0 0 0 0 0 0 0 PRESSAVG: 416800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416800 0 0 0 0 0 0 0 0 0 ENERGY: 416800 1724.5059 3364.6934 3504.2988 731.3924 -34.9454 -1102.7455 0.0000 25198.1397 4909.4790 38294.8183 299.8983 33385.3393 38336.8067 300.1161 PRESSURE: 416900 0 0 0 0 0 0 0 0 0 GPRESSURE: 416900 0 0 0 0 0 0 0 0 0 PRESSAVG: 416900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 416900 0 0 0 0 0 0 0 0 0 ENERGY: 416900 1754.1128 3431.9263 3533.9220 704.4582 -34.7128 -1126.1479 0.0000 25200.7431 4829.5804 38293.8821 295.0177 33464.3017 38339.1048 299.5250 PRESSURE: 417000 0 0 0 0 0 0 0 0 0 GPRESSURE: 417000 0 0 0 0 0 0 0 0 0 PRESSAVG: 417000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417000 0 0 0 0 0 0 0 0 0 TIMING: 417000 CPU: 5374.73, 0.0129062/step Wall: 5414.07, 0.0130033/step, 0.307023 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 417000 1679.3041 3383.0761 3469.6872 668.4659 -34.9025 -1132.2562 0.0000 25212.4486 4969.3576 38215.1809 303.5560 33245.8233 38257.7375 300.2416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 417000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 417000 WRITING COORDINATES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 417100 0 0 0 0 0 0 0 0 0 GPRESSURE: 417100 0 0 0 0 0 0 0 0 0 PRESSAVG: 417100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417100 0 0 0 0 0 0 0 0 0 ENERGY: 417100 1661.5682 3307.8638 3502.2779 739.4319 -36.1057 -1050.0548 0.0000 25186.1375 4869.8683 38180.9870 297.4787 33311.1188 38222.8755 299.5306 PRESSURE: 417200 0 0 0 0 0 0 0 0 0 GPRESSURE: 417200 0 0 0 0 0 0 0 0 0 PRESSAVG: 417200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417200 0 0 0 0 0 0 0 0 0 ENERGY: 417200 1718.5740 3336.1368 3503.8692 713.0866 -35.2092 -1097.9880 0.0000 25174.4863 4822.8299 38135.7857 294.6053 33312.9557 38173.8511 296.9002 PRESSURE: 417300 0 0 0 0 0 0 0 0 0 GPRESSURE: 417300 0 0 0 0 0 0 0 0 0 PRESSAVG: 417300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417300 0 0 0 0 0 0 0 0 0 ENERGY: 417300 1694.2810 3346.4920 3467.6278 714.2676 -34.8089 -1093.4388 0.0000 25185.9845 4894.6091 38175.0142 298.9900 33280.4052 38213.7520 296.8046 PRESSURE: 417400 0 0 0 0 0 0 0 0 0 GPRESSURE: 417400 0 0 0 0 0 0 0 0 0 PRESSAVG: 417400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417400 0 0 0 0 0 0 0 0 0 ENERGY: 417400 1737.1111 3342.5481 3473.2595 727.0465 -34.6059 -1080.0040 0.0000 25193.6875 4835.2230 38194.2658 295.3623 33359.0429 38236.2333 297.4427 PRESSURE: 417500 0 0 0 0 0 0 0 0 0 GPRESSURE: 417500 0 0 0 0 0 0 0 0 0 PRESSAVG: 417500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417500 0 0 0 0 0 0 0 0 0 ENERGY: 417500 1708.4569 3256.0634 3512.2916 725.7451 -36.1613 -1064.7363 0.0000 25207.1636 4905.0219 38213.8450 299.6260 33308.8231 38258.7778 297.4154 PRESSURE: 417600 0 0 0 0 0 0 0 0 0 GPRESSURE: 417600 0 0 0 0 0 0 0 0 0 PRESSAVG: 417600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417600 0 0 0 0 0 0 0 0 0 ENERGY: 417600 1725.5790 3369.7995 3471.2729 704.7266 -36.7813 -1098.0541 0.0000 25211.4819 4877.5175 38225.5420 297.9459 33348.0245 38264.4455 298.0637 PRESSURE: 417700 0 0 0 0 0 0 0 0 0 GPRESSURE: 417700 0 0 0 0 0 0 0 0 0 PRESSAVG: 417700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417700 0 0 0 0 0 0 0 0 0 ENERGY: 417700 1773.5192 3199.7387 3495.0137 726.9047 -34.8051 -1034.4075 0.0000 25218.3086 4900.3930 38244.6654 299.3433 33344.2724 38283.3934 299.0844 PRESSURE: 417800 0 0 0 0 0 0 0 0 0 GPRESSURE: 417800 0 0 0 0 0 0 0 0 0 PRESSAVG: 417800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417800 0 0 0 0 0 0 0 0 0 ENERGY: 417800 1774.1956 3333.3833 3483.0591 713.4708 -34.9169 -1108.2275 0.0000 25222.0210 4909.3796 38292.3650 299.8922 33382.9854 38334.0387 299.5421 PRESSURE: 417900 0 0 0 0 0 0 0 0 0 GPRESSURE: 417900 0 0 0 0 0 0 0 0 0 PRESSAVG: 417900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 417900 0 0 0 0 0 0 0 0 0 ENERGY: 417900 1752.3655 3322.1658 3475.4332 715.4388 -34.8206 -1043.8421 0.0000 25200.8276 4877.5208 38265.0890 297.9461 33387.5682 38305.4324 299.5743 PRESSURE: 418000 0 0 0 0 0 0 0 0 0 GPRESSURE: 418000 0 0 0 0 0 0 0 0 0 PRESSAVG: 418000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418000 0 0 0 0 0 0 0 0 0 TIMING: 418000 CPU: 5387.6, 0.0128635/step Wall: 5427.02, 0.0129559/step, 0.302305 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 418000 1779.3656 3296.6668 3528.1298 714.4663 -36.3086 -1126.3189 0.0000 25235.9904 4834.1110 38226.1024 295.2944 33391.9914 38263.8233 298.6719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 418000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 418000 WRITING COORDINATES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 418100 0 0 0 0 0 0 0 0 0 GPRESSURE: 418100 0 0 0 0 0 0 0 0 0 PRESSAVG: 418100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418100 0 0 0 0 0 0 0 0 0 ENERGY: 418100 1723.1945 3198.8660 3491.2084 732.6586 -36.9094 -1046.5091 0.0000 25223.1672 4945.9182 38231.5944 302.1242 33285.6762 38275.3433 298.3480 PRESSURE: 418200 0 0 0 0 0 0 0 0 0 GPRESSURE: 418200 0 0 0 0 0 0 0 0 0 PRESSAVG: 418200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418200 0 0 0 0 0 0 0 0 0 ENERGY: 418200 1753.5860 3310.6339 3473.4445 719.4692 -35.8227 -1110.8579 0.0000 25225.9450 4909.9873 38246.3852 299.9294 33336.3980 38282.1585 297.8724 PRESSURE: 418300 0 0 0 0 0 0 0 0 0 GPRESSURE: 418300 0 0 0 0 0 0 0 0 0 PRESSAVG: 418300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418300 0 0 0 0 0 0 0 0 0 ENERGY: 418300 1735.8145 3278.4156 3499.1002 708.3518 -35.6291 -1028.9137 0.0000 25201.7493 4881.4312 38240.3198 298.1850 33358.8886 38276.8941 298.9201 PRESSURE: 418400 0 0 0 0 0 0 0 0 0 GPRESSURE: 418400 0 0 0 0 0 0 0 0 0 PRESSAVG: 418400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418400 0 0 0 0 0 0 0 0 0 ENERGY: 418400 1742.7980 3317.6709 3480.8268 727.4199 -36.7400 -1094.5024 0.0000 25209.8961 4857.0442 38204.4136 296.6953 33347.3694 38241.0993 298.0282 PRESSURE: 418500 0 0 0 0 0 0 0 0 0 GPRESSURE: 418500 0 0 0 0 0 0 0 0 0 PRESSAVG: 418500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418500 0 0 0 0 0 0 0 0 0 ENERGY: 418500 1771.0595 3403.5998 3503.7345 676.1919 -36.5665 -1149.8317 0.0000 25227.9734 4856.1296 38252.2904 296.6394 33396.1608 38290.1208 298.2239 PRESSURE: 418600 0 0 0 0 0 0 0 0 0 GPRESSURE: 418600 0 0 0 0 0 0 0 0 0 PRESSAVG: 418600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418600 0 0 0 0 0 0 0 0 0 ENERGY: 418600 1760.0773 3330.7512 3487.8173 699.1586 -36.7490 -1128.8386 0.0000 25218.8217 4902.8957 38233.9341 299.4962 33331.0384 38274.3255 299.0941 PRESSURE: 418700 0 0 0 0 0 0 0 0 0 GPRESSURE: 418700 0 0 0 0 0 0 0 0 0 PRESSAVG: 418700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418700 0 0 0 0 0 0 0 0 0 ENERGY: 418700 1750.0733 3288.0343 3464.9754 718.6835 -37.4833 -1086.9743 0.0000 25177.4294 4961.0725 38235.8108 303.0499 33274.7383 38278.6943 299.4272 PRESSURE: 418800 0 0 0 0 0 0 0 0 0 GPRESSURE: 418800 0 0 0 0 0 0 0 0 0 PRESSAVG: 418800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418800 0 0 0 0 0 0 0 0 0 ENERGY: 418800 1757.0320 3432.2617 3469.0930 672.9412 -37.6144 -1086.6278 0.0000 25184.9003 4873.0144 38265.0004 297.6708 33391.9860 38304.3684 301.4496 PRESSURE: 418900 0 0 0 0 0 0 0 0 0 GPRESSURE: 418900 0 0 0 0 0 0 0 0 0 PRESSAVG: 418900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 418900 0 0 0 0 0 0 0 0 0 ENERGY: 418900 1742.6234 3289.9347 3515.9513 723.2926 -37.0347 -1086.1557 0.0000 25197.5681 4912.8631 38259.0427 300.1050 33346.1797 38303.7250 299.0836 PRESSURE: 419000 0 0 0 0 0 0 0 0 0 GPRESSURE: 419000 0 0 0 0 0 0 0 0 0 PRESSAVG: 419000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419000 0 0 0 0 0 0 0 0 0 TIMING: 419000 CPU: 5400.49, 0.0128932/step Wall: 5440.01, 0.0129877/step, 0.299439 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 419000 1765.0116 3330.5567 3515.7171 691.9254 -38.0455 -1077.9564 0.0000 25206.8073 4910.1716 38304.1879 299.9406 33394.0163 38343.3384 300.4088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 419000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 419000 WRITING COORDINATES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 419100 0 0 0 0 0 0 0 0 0 GPRESSURE: 419100 0 0 0 0 0 0 0 0 0 PRESSAVG: 419100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419100 0 0 0 0 0 0 0 0 0 ENERGY: 419100 1764.0080 3375.8637 3477.6441 714.0135 -36.4399 -1129.7922 0.0000 25231.1795 4879.3734 38275.8500 298.0593 33396.4766 38313.5443 299.7194 PRESSURE: 419200 0 0 0 0 0 0 0 0 0 GPRESSURE: 419200 0 0 0 0 0 0 0 0 0 PRESSAVG: 419200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419200 0 0 0 0 0 0 0 0 0 ENERGY: 419200 1794.6038 3343.2669 3495.6208 719.8624 -37.6081 -1097.6075 0.0000 25214.1389 4834.6295 38266.9067 295.3261 33432.2772 38310.8574 299.9102 PRESSURE: 419300 0 0 0 0 0 0 0 0 0 GPRESSURE: 419300 0 0 0 0 0 0 0 0 0 PRESSAVG: 419300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419300 0 0 0 0 0 0 0 0 0 ENERGY: 419300 1824.0370 3345.0902 3475.9188 740.6553 -37.1876 -1092.6057 0.0000 25224.1928 4824.5880 38304.6889 294.7127 33480.1009 38344.6685 299.7886 PRESSURE: 419400 0 0 0 0 0 0 0 0 0 GPRESSURE: 419400 0 0 0 0 0 0 0 0 0 PRESSAVG: 419400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419400 0 0 0 0 0 0 0 0 0 ENERGY: 419400 1804.0773 3307.1009 3486.5517 683.3824 -35.7843 -1072.0660 0.0000 25237.1970 4821.4898 38231.9489 294.5234 33410.4591 38268.9008 299.1471 PRESSURE: 419500 0 0 0 0 0 0 0 0 0 GPRESSURE: 419500 0 0 0 0 0 0 0 0 0 PRESSAVG: 419500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419500 0 0 0 0 0 0 0 0 0 ENERGY: 419500 1793.4870 3249.2187 3476.3519 726.5629 -36.1400 -1114.8589 0.0000 25222.5548 4928.3934 38245.5698 301.0537 33317.1764 38288.2085 297.9129 PRESSURE: 419600 0 0 0 0 0 0 0 0 0 GPRESSURE: 419600 0 0 0 0 0 0 0 0 0 PRESSAVG: 419600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419600 0 0 0 0 0 0 0 0 0 ENERGY: 419600 1767.5603 3292.8722 3493.7932 738.4369 -35.0432 -1107.7061 0.0000 25203.4350 4890.6981 38244.0465 298.7511 33353.3483 38279.7739 299.2590 PRESSURE: 419700 0 0 0 0 0 0 0 0 0 GPRESSURE: 419700 0 0 0 0 0 0 0 0 0 PRESSAVG: 419700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419700 0 0 0 0 0 0 0 0 0 ENERGY: 419700 1758.5803 3269.3410 3526.3204 716.1049 -34.6705 -1115.2482 0.0000 25229.7499 4850.7374 38200.9151 296.3100 33350.1778 38240.3202 297.8947 PRESSURE: 419800 0 0 0 0 0 0 0 0 0 GPRESSURE: 419800 0 0 0 0 0 0 0 0 0 PRESSAVG: 419800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419800 0 0 0 0 0 0 0 0 0 ENERGY: 419800 1766.3194 3305.3006 3496.8762 729.4011 -35.9701 -1097.9158 0.0000 25236.8200 4844.3067 38245.1379 295.9172 33400.8313 38282.9842 296.9561 PRESSURE: 419900 0 0 0 0 0 0 0 0 0 GPRESSURE: 419900 0 0 0 0 0 0 0 0 0 PRESSAVG: 419900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 419900 0 0 0 0 0 0 0 0 0 ENERGY: 419900 1749.0005 3288.5499 3520.4305 716.1265 -37.4033 -1107.2334 0.0000 25227.6228 4894.8187 38251.9121 299.0028 33357.0935 38296.2229 301.0377 PRESSURE: 420000 0 0 0 0 0 0 0 0 0 GPRESSURE: 420000 0 0 0 0 0 0 0 0 0 PRESSAVG: 420000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420000 0 0 0 0 0 0 0 0 0 TIMING: 420000 CPU: 5413.38, 0.0128864/step Wall: 5452.99, 0.0129826/step, 0.295716 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 420000 1732.2038 3341.2291 3482.1931 717.6491 -36.7682 -1096.4405 0.0000 25210.9130 4873.9309 38224.9103 297.7268 33350.9793 38264.9678 298.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 420100 0 0 0 0 0 0 0 0 0 GPRESSURE: 420100 0 0 0 0 0 0 0 0 0 PRESSAVG: 420100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420100 0 0 0 0 0 0 0 0 0 ENERGY: 420100 1746.8588 3301.8785 3470.7004 698.0779 -35.5624 -1111.5858 0.0000 25214.5999 4913.6561 38198.6234 300.1535 33284.9674 38240.8451 298.4273 PRESSURE: 420200 0 0 0 0 0 0 0 0 0 GPRESSURE: 420200 0 0 0 0 0 0 0 0 0 PRESSAVG: 420200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420200 0 0 0 0 0 0 0 0 0 ENERGY: 420200 1727.3026 3320.5271 3488.7198 699.8979 -35.8349 -1105.3904 0.0000 25200.4374 4933.4591 38229.1186 301.3631 33295.6595 38275.2765 297.2240 LDB: ============= START OF LOAD BALANCING ============== 5456.97 LDB: ============== END OF LOAD BALANCING =============== 5456.97 LDB: =============== DONE WITH MIGRATION ================ 5456.97 PRESSURE: 420300 0 0 0 0 0 0 0 0 0 GPRESSURE: 420300 0 0 0 0 0 0 0 0 0 PRESSAVG: 420300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420300 0 0 0 0 0 0 0 0 0 ENERGY: 420300 1737.4493 3324.8681 3488.9163 721.5419 -36.6274 -1110.9390 0.0000 25230.2402 4902.1387 38257.5880 299.4499 33355.4494 38297.9768 299.1435 LDB: ============= START OF LOAD BALANCING ============== 5458.29 LDB: ============== END OF LOAD BALANCING =============== 5458.29 LDB: =============== DONE WITH MIGRATION ================ 5458.29 PRESSURE: 420400 0 0 0 0 0 0 0 0 0 GPRESSURE: 420400 0 0 0 0 0 0 0 0 0 PRESSAVG: 420400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420400 0 0 0 0 0 0 0 0 0 ENERGY: 420400 1736.1344 3246.6235 3485.1634 729.1901 -38.3462 -1113.1605 0.0000 25230.7576 4962.7288 38239.0909 303.1511 33276.3622 38283.9848 299.2854 PRESSURE: 420500 0 0 0 0 0 0 0 0 0 GPRESSURE: 420500 0 0 0 0 0 0 0 0 0 PRESSAVG: 420500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420500 0 0 0 0 0 0 0 0 0 ENERGY: 420500 1756.2933 3291.2678 3486.0614 720.9622 -38.0360 -1079.4452 0.0000 25198.6383 4906.1652 38241.9069 299.6959 33335.7417 38277.3331 300.1120 PRESSURE: 420600 0 0 0 0 0 0 0 0 0 GPRESSURE: 420600 0 0 0 0 0 0 0 0 0 PRESSAVG: 420600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420600 0 0 0 0 0 0 0 0 0 ENERGY: 420600 1772.9030 3324.4154 3501.8676 682.8748 -37.7942 -1127.1530 0.0000 25204.5125 4891.9071 38213.5333 298.8249 33321.6262 38253.2367 299.9124 PRESSURE: 420700 0 0 0 0 0 0 0 0 0 GPRESSURE: 420700 0 0 0 0 0 0 0 0 0 PRESSAVG: 420700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420700 0 0 0 0 0 0 0 0 0 ENERGY: 420700 1751.4480 3317.1598 3481.2108 717.0924 -37.9986 -1107.6252 0.0000 25182.4363 4848.2610 38151.9844 296.1588 33303.7234 38194.0576 298.3042 PRESSURE: 420800 0 0 0 0 0 0 0 0 0 GPRESSURE: 420800 0 0 0 0 0 0 0 0 0 PRESSAVG: 420800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420800 0 0 0 0 0 0 0 0 0 ENERGY: 420800 1761.8535 3391.1344 3493.2951 707.8879 -39.3467 -1076.0758 0.0000 25177.5150 4841.1266 38257.3901 295.7230 33416.2635 38294.3262 298.9887 PRESSURE: 420900 0 0 0 0 0 0 0 0 0 GPRESSURE: 420900 0 0 0 0 0 0 0 0 0 PRESSAVG: 420900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 420900 0 0 0 0 0 0 0 0 0 ENERGY: 420900 1760.3435 3395.3790 3485.0854 675.4884 -39.3896 -1071.7098 0.0000 25179.5107 4904.9291 38289.6368 299.6204 33384.7076 38324.8181 300.3663 PRESSURE: 421000 0 0 0 0 0 0 0 0 0 GPRESSURE: 421000 0 0 0 0 0 0 0 0 0 PRESSAVG: 421000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421000 0 0 0 0 0 0 0 0 0 TIMING: 421000 CPU: 5426.3, 0.0129254/step Wall: 5466.01, 0.0130192/step, 0.292931 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 421000 1775.0930 3318.2420 3514.5044 699.7533 -37.8018 -1095.1607 0.0000 25193.2920 4874.7905 38242.7127 297.7793 33367.9222 38280.5588 299.1345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 421000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 421000 WRITING COORDINATES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 421100 0 0 0 0 0 0 0 0 0 GPRESSURE: 421100 0 0 0 0 0 0 0 0 0 PRESSAVG: 421100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421100 0 0 0 0 0 0 0 0 0 ENERGY: 421100 1711.9217 3334.7542 3492.2627 693.9651 -37.2252 -1108.3396 0.0000 25182.4076 4917.0535 38186.8000 300.3610 33269.7466 38226.0627 299.4708 PRESSURE: 421200 0 0 0 0 0 0 0 0 0 GPRESSURE: 421200 0 0 0 0 0 0 0 0 0 PRESSAVG: 421200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421200 0 0 0 0 0 0 0 0 0 ENERGY: 421200 1767.9892 3276.8591 3531.1525 716.9717 -37.4407 -1100.3414 0.0000 25176.4302 4861.9176 38193.5382 296.9930 33331.6206 38230.8350 298.1063 PRESSURE: 421300 0 0 0 0 0 0 0 0 0 GPRESSURE: 421300 0 0 0 0 0 0 0 0 0 PRESSAVG: 421300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421300 0 0 0 0 0 0 0 0 0 ENERGY: 421300 1775.3012 3352.6119 3529.6550 705.2600 -37.8183 -1121.1993 0.0000 25181.6913 4898.2672 38283.7690 299.2134 33385.5018 38324.4547 300.0242 PRESSURE: 421400 0 0 0 0 0 0 0 0 0 GPRESSURE: 421400 0 0 0 0 0 0 0 0 0 PRESSAVG: 421400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421400 0 0 0 0 0 0 0 0 0 ENERGY: 421400 1764.2876 3284.5502 3496.6747 728.2637 -38.3930 -1115.3391 0.0000 25191.6950 4983.4982 38295.2373 304.4198 33311.7392 38333.1381 300.4156 PRESSURE: 421500 0 0 0 0 0 0 0 0 0 GPRESSURE: 421500 0 0 0 0 0 0 0 0 0 PRESSAVG: 421500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421500 0 0 0 0 0 0 0 0 0 ENERGY: 421500 1762.0109 3369.5947 3493.5174 725.7376 -37.5796 -1110.4744 0.0000 25205.9411 4901.2144 38309.9622 299.3935 33408.7478 38349.4882 300.0276 PRESSURE: 421600 0 0 0 0 0 0 0 0 0 GPRESSURE: 421600 0 0 0 0 0 0 0 0 0 PRESSAVG: 421600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421600 0 0 0 0 0 0 0 0 0 ENERGY: 421600 1782.7696 3292.3933 3489.4297 720.8299 -37.4946 -1117.6156 0.0000 25198.8608 4902.1121 38231.2851 299.4483 33329.1730 38267.8229 300.0221 PRESSURE: 421700 0 0 0 0 0 0 0 0 0 GPRESSURE: 421700 0 0 0 0 0 0 0 0 0 PRESSAVG: 421700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421700 0 0 0 0 0 0 0 0 0 ENERGY: 421700 1807.7193 3335.0896 3443.0996 723.5345 -36.4250 -1115.2791 0.0000 25188.8325 4868.1688 38214.7402 297.3748 33346.5714 38251.8348 298.7165 PRESSURE: 421800 0 0 0 0 0 0 0 0 0 GPRESSURE: 421800 0 0 0 0 0 0 0 0 0 PRESSAVG: 421800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421800 0 0 0 0 0 0 0 0 0 ENERGY: 421800 1820.9359 3241.2149 3507.4105 733.5599 -36.6071 -1090.7582 0.0000 25210.7736 4854.5864 38241.1159 296.5452 33386.5295 38278.0604 299.4204 PRESSURE: 421900 0 0 0 0 0 0 0 0 0 GPRESSURE: 421900 0 0 0 0 0 0 0 0 0 PRESSAVG: 421900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 421900 0 0 0 0 0 0 0 0 0 ENERGY: 421900 1760.7001 3346.1660 3503.1789 698.9861 -36.8123 -1123.6317 0.0000 25211.8854 4906.5665 38267.0389 299.7204 33360.4725 38307.6110 299.2376 PRESSURE: 422000 0 0 0 0 0 0 0 0 0 GPRESSURE: 422000 0 0 0 0 0 0 0 0 0 PRESSAVG: 422000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422000 0 0 0 0 0 0 0 0 0 TIMING: 422000 CPU: 5439.2, 0.0128993/step Wall: 5479.01, 0.0129979/step, 0.288843 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 422000 1769.0205 3232.0050 3489.2078 730.6432 -37.3645 -1022.5963 0.0000 25208.7858 4906.9557 38276.6572 299.7442 33369.7014 38316.0926 299.4298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 422000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 422000 WRITING COORDINATES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 422100 0 0 0 0 0 0 0 0 0 GPRESSURE: 422100 0 0 0 0 0 0 0 0 0 PRESSAVG: 422100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422100 0 0 0 0 0 0 0 0 0 ENERGY: 422100 1769.7236 3321.8157 3439.0129 698.1007 -37.7245 -1110.4990 0.0000 25250.1879 4923.8425 38254.4597 300.7757 33330.6173 38296.4836 298.5343 PRESSURE: 422200 0 0 0 0 0 0 0 0 0 GPRESSURE: 422200 0 0 0 0 0 0 0 0 0 PRESSAVG: 422200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422200 0 0 0 0 0 0 0 0 0 ENERGY: 422200 1783.0550 3283.9616 3480.9241 687.1604 -37.5685 -1099.5280 0.0000 25239.3819 4867.5318 38204.9183 297.3359 33337.3866 38246.1039 298.8773 PRESSURE: 422300 0 0 0 0 0 0 0 0 0 GPRESSURE: 422300 0 0 0 0 0 0 0 0 0 PRESSAVG: 422300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422300 0 0 0 0 0 0 0 0 0 ENERGY: 422300 1750.1918 3278.0416 3491.3084 719.9250 -38.1368 -1055.7501 0.0000 25200.7346 4855.3414 38201.6559 296.5913 33346.3145 38240.4827 298.2328 PRESSURE: 422400 0 0 0 0 0 0 0 0 0 GPRESSURE: 422400 0 0 0 0 0 0 0 0 0 PRESSAVG: 422400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422400 0 0 0 0 0 0 0 0 0 ENERGY: 422400 1704.1929 3351.3224 3438.4066 696.1830 -36.9185 -1118.9856 0.0000 25217.6301 4859.9957 38111.8267 296.8756 33251.8311 38151.2986 296.5372 PRESSURE: 422500 0 0 0 0 0 0 0 0 0 GPRESSURE: 422500 0 0 0 0 0 0 0 0 0 PRESSAVG: 422500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422500 0 0 0 0 0 0 0 0 0 ENERGY: 422500 1760.6616 3279.9198 3467.1074 707.5235 -37.0903 -1096.5489 0.0000 25180.0767 4865.9914 38127.6412 297.2418 33261.6498 38170.3843 295.0398 PRESSURE: 422600 0 0 0 0 0 0 0 0 0 GPRESSURE: 422600 0 0 0 0 0 0 0 0 0 PRESSAVG: 422600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422600 0 0 0 0 0 0 0 0 0 ENERGY: 422600 1733.2720 3356.8211 3486.6276 722.3458 -38.0173 -1106.0344 0.0000 25188.4772 4913.7173 38257.2094 300.1572 33343.4921 38297.7906 298.9434 PRESSURE: 422700 0 0 0 0 0 0 0 0 0 GPRESSURE: 422700 0 0 0 0 0 0 0 0 0 PRESSAVG: 422700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422700 0 0 0 0 0 0 0 0 0 ENERGY: 422700 1744.1152 3318.8600 3492.4564 725.3957 -38.6131 -1110.9446 0.0000 25200.1152 4952.6388 38284.0238 302.5347 33331.3849 38327.9880 300.0133 PRESSURE: 422800 0 0 0 0 0 0 0 0 0 GPRESSURE: 422800 0 0 0 0 0 0 0 0 0 PRESSAVG: 422800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422800 0 0 0 0 0 0 0 0 0 ENERGY: 422800 1771.0597 3337.9407 3487.5295 716.2963 -37.9963 -1102.9550 0.0000 25178.2593 4891.2507 38241.3848 298.7848 33350.1341 38284.7041 301.8021 PRESSURE: 422900 0 0 0 0 0 0 0 0 0 GPRESSURE: 422900 0 0 0 0 0 0 0 0 0 PRESSAVG: 422900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 422900 0 0 0 0 0 0 0 0 0 ENERGY: 422900 1788.4398 3257.0322 3473.7624 705.3958 -37.5326 -1020.4442 0.0000 25203.4282 4870.5202 38240.6018 297.5185 33370.0816 38277.6335 298.5519 PRESSURE: 423000 0 0 0 0 0 0 0 0 0 GPRESSURE: 423000 0 0 0 0 0 0 0 0 0 PRESSAVG: 423000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423000 0 0 0 0 0 0 0 0 0 TIMING: 423000 CPU: 5452.09, 0.0128865/step Wall: 5492, 0.0129847/step, 0.284942 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 423000 1753.5924 3325.4725 3462.3999 694.9256 -36.4495 -1097.7806 0.0000 25194.4203 4906.0045 38202.5851 299.6861 33296.5806 38245.3459 299.0600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 423000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 423000 WRITING COORDINATES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 423100 0 0 0 0 0 0 0 0 0 GPRESSURE: 423100 0 0 0 0 0 0 0 0 0 PRESSAVG: 423100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423100 0 0 0 0 0 0 0 0 0 ENERGY: 423100 1760.8223 3301.5365 3470.5473 706.9451 -36.0374 -1149.7144 0.0000 25223.6744 4987.9721 38265.7460 304.6931 33277.7740 38309.3731 301.3427 PRESSURE: 423200 0 0 0 0 0 0 0 0 0 GPRESSURE: 423200 0 0 0 0 0 0 0 0 0 PRESSAVG: 423200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423200 0 0 0 0 0 0 0 0 0 ENERGY: 423200 1735.9805 3378.5554 3484.6302 705.2074 -35.5891 -1118.7918 0.0000 25242.2308 4851.7011 38243.9246 296.3689 33392.2235 38285.3896 298.0199 PRESSURE: 423300 0 0 0 0 0 0 0 0 0 GPRESSURE: 423300 0 0 0 0 0 0 0 0 0 PRESSAVG: 423300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423300 0 0 0 0 0 0 0 0 0 ENERGY: 423300 1791.6940 3287.0032 3481.2551 733.3084 -35.6012 -1115.4014 0.0000 25208.5816 4869.7617 38220.6015 297.4721 33350.8398 38265.7235 298.7776 PRESSURE: 423400 0 0 0 0 0 0 0 0 0 GPRESSURE: 423400 0 0 0 0 0 0 0 0 0 PRESSAVG: 423400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423400 0 0 0 0 0 0 0 0 0 ENERGY: 423400 1793.7249 3293.7094 3462.9108 720.7341 -34.9624 -1100.3332 0.0000 25206.9387 4857.5211 38200.2434 296.7244 33342.7223 38242.9766 298.4197 PRESSURE: 423500 0 0 0 0 0 0 0 0 0 GPRESSURE: 423500 0 0 0 0 0 0 0 0 0 PRESSAVG: 423500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423500 0 0 0 0 0 0 0 0 0 ENERGY: 423500 1674.2462 3350.2395 3499.2186 719.2846 -33.8571 -1073.1183 0.0000 25184.9829 4907.8221 38228.8183 299.7971 33320.9963 38267.0637 298.7691 PRESSURE: 423600 0 0 0 0 0 0 0 0 0 GPRESSURE: 423600 0 0 0 0 0 0 0 0 0 PRESSAVG: 423600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423600 0 0 0 0 0 0 0 0 0 ENERGY: 423600 1766.1608 3354.3700 3480.2045 671.2105 -34.4890 -1118.6269 0.0000 25202.3986 4913.6093 38234.8379 300.1506 33321.2286 38273.9878 299.6400 PRESSURE: 423700 0 0 0 0 0 0 0 0 0 GPRESSURE: 423700 0 0 0 0 0 0 0 0 0 PRESSAVG: 423700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423700 0 0 0 0 0 0 0 0 0 ENERGY: 423700 1760.1438 3376.2908 3495.9130 728.6040 -34.5993 -1102.0085 0.0000 25210.2130 4850.7696 38285.3263 296.3120 33434.5566 38326.3989 300.5082 PRESSURE: 423800 0 0 0 0 0 0 0 0 0 GPRESSURE: 423800 0 0 0 0 0 0 0 0 0 PRESSAVG: 423800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423800 0 0 0 0 0 0 0 0 0 ENERGY: 423800 1790.5098 3368.2611 3496.8032 695.1917 -34.7590 -1058.6731 0.0000 25172.7095 4923.0037 38353.0469 300.7245 33430.0432 38398.0530 301.2045 PRESSURE: 423900 0 0 0 0 0 0 0 0 0 GPRESSURE: 423900 0 0 0 0 0 0 0 0 0 PRESSAVG: 423900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 423900 0 0 0 0 0 0 0 0 0 ENERGY: 423900 1771.2777 3268.8001 3531.9656 722.4505 -34.1041 -1068.9009 0.0000 25192.7072 4971.4890 38355.6851 303.6862 33384.1960 38397.0786 302.1157 PRESSURE: 424000 0 0 0 0 0 0 0 0 0 GPRESSURE: 424000 0 0 0 0 0 0 0 0 0 PRESSAVG: 424000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424000 0 0 0 0 0 0 0 0 0 TIMING: 424000 CPU: 5464.97, 0.0128868/step Wall: 5504.98, 0.0129802/step, 0.281237 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 424000 1816.2549 3301.2808 3458.7030 710.2805 -35.9960 -1119.0985 0.0000 25220.0211 4985.0819 38336.5276 304.5165 33351.4457 38374.0390 302.4425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 424000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 424000 WRITING COORDINATES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 424100 0 0 0 0 0 0 0 0 0 GPRESSURE: 424100 0 0 0 0 0 0 0 0 0 PRESSAVG: 424100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424100 0 0 0 0 0 0 0 0 0 ENERGY: 424100 1806.7859 3379.3719 3500.6139 710.5108 -35.3193 -1094.6085 0.0000 25205.9711 4828.9832 38302.3090 294.9812 33473.3258 38336.8143 300.9696 PRESSURE: 424200 0 0 0 0 0 0 0 0 0 GPRESSURE: 424200 0 0 0 0 0 0 0 0 0 PRESSAVG: 424200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424200 0 0 0 0 0 0 0 0 0 ENERGY: 424200 1809.5664 3399.1243 3470.7524 721.3897 -35.4324 -1141.2743 0.0000 25183.3375 4944.1414 38351.6049 302.0157 33407.4636 38392.0973 304.3182 LDB: ============= START OF LOAD BALANCING ============== 5508.95 LDB: ============== END OF LOAD BALANCING =============== 5508.95 LDB: =============== DONE WITH MIGRATION ================ 5508.95 PRESSURE: 424300 0 0 0 0 0 0 0 0 0 GPRESSURE: 424300 0 0 0 0 0 0 0 0 0 PRESSAVG: 424300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424300 0 0 0 0 0 0 0 0 0 ENERGY: 424300 1796.4075 3406.5684 3491.3722 679.5297 -35.5880 -1138.3731 0.0000 25225.2598 4921.5424 38346.7190 300.6352 33425.1766 38389.8844 302.1935 LDB: ============= START OF LOAD BALANCING ============== 5510.27 LDB: ============== END OF LOAD BALANCING =============== 5510.27 LDB: =============== DONE WITH MIGRATION ================ 5510.27 PRESSURE: 424400 0 0 0 0 0 0 0 0 0 GPRESSURE: 424400 0 0 0 0 0 0 0 0 0 PRESSAVG: 424400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424400 0 0 0 0 0 0 0 0 0 ENERGY: 424400 1787.4644 3282.7215 3491.1055 712.7609 -36.1680 -1069.7596 0.0000 25211.7386 4891.6544 38271.5176 298.8095 33379.8633 38309.4928 301.3228 PRESSURE: 424500 0 0 0 0 0 0 0 0 0 GPRESSURE: 424500 0 0 0 0 0 0 0 0 0 PRESSAVG: 424500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424500 0 0 0 0 0 0 0 0 0 ENERGY: 424500 1772.8226 3270.3550 3475.6077 727.2758 -36.2494 -1113.7702 0.0000 25209.1773 4913.5736 38218.7924 300.1484 33305.2188 38259.6807 298.5945 PRESSURE: 424600 0 0 0 0 0 0 0 0 0 GPRESSURE: 424600 0 0 0 0 0 0 0 0 0 PRESSAVG: 424600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424600 0 0 0 0 0 0 0 0 0 ENERGY: 424600 1747.9506 3341.3756 3440.0406 688.6017 -37.2203 -1150.1555 0.0000 25215.6468 4908.2966 38154.5361 299.8261 33246.2395 38200.0368 299.3896 PRESSURE: 424700 0 0 0 0 0 0 0 0 0 GPRESSURE: 424700 0 0 0 0 0 0 0 0 0 PRESSAVG: 424700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424700 0 0 0 0 0 0 0 0 0 ENERGY: 424700 1741.8736 3324.5716 3494.7207 687.9812 -36.2701 -1182.9029 0.0000 25215.2829 4886.6391 38131.8959 298.5031 33245.2568 38173.0439 296.9953 PRESSURE: 424800 0 0 0 0 0 0 0 0 0 GPRESSURE: 424800 0 0 0 0 0 0 0 0 0 PRESSAVG: 424800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424800 0 0 0 0 0 0 0 0 0 ENERGY: 424800 1814.6651 3289.9473 3440.0127 718.5895 -36.8701 -1164.4068 0.0000 25247.6326 4877.1989 38186.7692 297.9265 33309.5703 38225.5802 297.4531 PRESSURE: 424900 0 0 0 0 0 0 0 0 0 GPRESSURE: 424900 0 0 0 0 0 0 0 0 0 PRESSAVG: 424900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 424900 0 0 0 0 0 0 0 0 0 ENERGY: 424900 1777.7021 3273.8950 3436.8088 735.3387 -35.6464 -1120.6471 0.0000 25218.7298 4860.3211 38146.5021 296.8955 33286.1810 38190.8053 295.2533 PRESSURE: 425000 0 0 0 0 0 0 0 0 0 GPRESSURE: 425000 0 0 0 0 0 0 0 0 0 PRESSAVG: 425000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425000 0 0 0 0 0 0 0 0 0 TIMING: 425000 CPU: 5477.9, 0.0129216/step Wall: 5517.99, 0.0130161/step, 0.278399 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 425000 1738.7196 3323.4876 3480.8068 727.7908 -34.5268 -1153.9515 0.0000 25206.3045 4849.4503 38138.0813 296.2314 33288.6311 38178.6666 296.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425100 0 0 0 0 0 0 0 0 0 GPRESSURE: 425100 0 0 0 0 0 0 0 0 0 PRESSAVG: 425100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425100 0 0 0 0 0 0 0 0 0 ENERGY: 425100 1772.3076 3243.3072 3465.4651 698.9848 -35.9273 -1122.7206 0.0000 25225.6068 4948.5944 38195.6180 302.2877 33247.0236 38233.6798 297.9669 PRESSURE: 425200 0 0 0 0 0 0 0 0 0 GPRESSURE: 425200 0 0 0 0 0 0 0 0 0 PRESSAVG: 425200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425200 0 0 0 0 0 0 0 0 0 ENERGY: 425200 1770.5337 3278.1422 3487.8568 702.5576 -35.6341 -1093.5711 0.0000 25215.3019 4970.0148 38295.2019 303.5962 33325.1870 38336.8128 299.0657 PRESSURE: 425300 0 0 0 0 0 0 0 0 0 GPRESSURE: 425300 0 0 0 0 0 0 0 0 0 PRESSAVG: 425300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425300 0 0 0 0 0 0 0 0 0 ENERGY: 425300 1869.5654 3325.3574 3469.9331 714.1851 -36.2915 -1143.2413 0.0000 25247.9620 4874.9855 38322.4559 297.7913 33447.4704 38360.4472 301.1265 PRESSURE: 425400 0 0 0 0 0 0 0 0 0 GPRESSURE: 425400 0 0 0 0 0 0 0 0 0 PRESSAVG: 425400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425400 0 0 0 0 0 0 0 0 0 ENERGY: 425400 1758.0391 3314.6618 3486.7195 714.8935 -37.2613 -1114.9514 0.0000 25236.1702 4924.7375 38283.0088 300.8304 33358.2713 38327.2932 300.2227 PRESSURE: 425500 0 0 0 0 0 0 0 0 0 GPRESSURE: 425500 0 0 0 0 0 0 0 0 0 PRESSAVG: 425500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425500 0 0 0 0 0 0 0 0 0 ENERGY: 425500 1790.4467 3357.7602 3453.4674 722.4817 -37.5455 -1137.8136 0.0000 25227.4845 4968.1860 38344.4674 303.4844 33376.2815 38384.8946 300.8387 PRESSURE: 425600 0 0 0 0 0 0 0 0 0 GPRESSURE: 425600 0 0 0 0 0 0 0 0 0 PRESSAVG: 425600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425600 0 0 0 0 0 0 0 0 0 ENERGY: 425600 1756.0213 3355.3073 3464.7728 698.5461 -37.2553 -1113.7984 0.0000 25199.2848 4931.0081 38253.8867 301.2134 33322.8787 38301.7796 300.4424 PRESSURE: 425700 0 0 0 0 0 0 0 0 0 GPRESSURE: 425700 0 0 0 0 0 0 0 0 0 PRESSAVG: 425700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425700 0 0 0 0 0 0 0 0 0 ENERGY: 425700 1749.7337 3324.7822 3462.1917 718.5410 -36.1863 -1092.7724 0.0000 25197.5230 4953.9447 38277.7578 302.6145 33323.8130 38318.4332 299.9756 PRESSURE: 425800 0 0 0 0 0 0 0 0 0 GPRESSURE: 425800 0 0 0 0 0 0 0 0 0 PRESSAVG: 425800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425800 0 0 0 0 0 0 0 0 0 ENERGY: 425800 1809.7227 3346.1386 3498.5500 693.1588 -36.1721 -1155.2341 0.0000 25205.7699 4911.6694 38273.6032 300.0321 33361.9338 38314.3323 301.7090 PRESSURE: 425900 0 0 0 0 0 0 0 0 0 GPRESSURE: 425900 0 0 0 0 0 0 0 0 0 PRESSAVG: 425900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 425900 0 0 0 0 0 0 0 0 0 ENERGY: 425900 1772.4158 3288.7700 3507.2761 726.3465 -35.4135 -1121.4519 0.0000 25204.7077 4951.0956 38293.7463 302.4405 33342.6506 38326.6699 300.6969 PRESSURE: 426000 0 0 0 0 0 0 0 0 0 GPRESSURE: 426000 0 0 0 0 0 0 0 0 0 PRESSAVG: 426000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426000 0 0 0 0 0 0 0 0 0 TIMING: 426000 CPU: 5490.79, 0.0128964/step Wall: 5530.98, 0.0129904/step, 0.274242 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 426000 1751.7686 3354.6016 3492.1087 723.5108 -35.0762 -1105.4824 0.0000 25209.8150 4936.1862 38327.4324 301.5297 33391.2462 38368.9173 301.0673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 426000 WRITING COORDINATES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426100 0 0 0 0 0 0 0 0 0 GPRESSURE: 426100 0 0 0 0 0 0 0 0 0 PRESSAVG: 426100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426100 0 0 0 0 0 0 0 0 0 ENERGY: 426100 1759.3991 3344.3241 3502.4044 703.6661 -35.9537 -1142.4302 0.0000 25228.8156 4934.5338 38294.7592 301.4288 33360.2254 38334.7097 300.1702 PRESSURE: 426200 0 0 0 0 0 0 0 0 0 GPRESSURE: 426200 0 0 0 0 0 0 0 0 0 PRESSAVG: 426200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426200 0 0 0 0 0 0 0 0 0 ENERGY: 426200 1754.5396 3403.7053 3460.1334 709.7824 -35.4866 -1068.4153 0.0000 25193.8860 4920.9095 38339.0543 300.5965 33418.1448 38378.7040 302.1065 PRESSURE: 426300 0 0 0 0 0 0 0 0 0 GPRESSURE: 426300 0 0 0 0 0 0 0 0 0 PRESSAVG: 426300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426300 0 0 0 0 0 0 0 0 0 ENERGY: 426300 1737.3958 3356.1527 3498.3130 706.8064 -35.7044 -1053.6772 0.0000 25193.1659 4911.4676 38313.9198 300.0198 33402.4522 38352.4055 301.3439 PRESSURE: 426400 0 0 0 0 0 0 0 0 0 GPRESSURE: 426400 0 0 0 0 0 0 0 0 0 PRESSAVG: 426400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426400 0 0 0 0 0 0 0 0 0 ENERGY: 426400 1760.9688 3313.3614 3499.9524 727.7219 -35.2282 -1079.0463 0.0000 25196.2903 4939.7417 38323.7620 301.7469 33384.0203 38362.5708 301.8328 PRESSURE: 426500 0 0 0 0 0 0 0 0 0 GPRESSURE: 426500 0 0 0 0 0 0 0 0 0 PRESSAVG: 426500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426500 0 0 0 0 0 0 0 0 0 ENERGY: 426500 1745.5853 3305.1809 3501.9075 725.6877 -35.5279 -1149.0629 0.0000 25219.9437 4971.8181 38285.5324 303.7063 33313.7144 38326.2790 300.3000 PRESSURE: 426600 0 0 0 0 0 0 0 0 0 GPRESSURE: 426600 0 0 0 0 0 0 0 0 0 PRESSAVG: 426600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426600 0 0 0 0 0 0 0 0 0 ENERGY: 426600 1778.8514 3324.1477 3514.2154 703.4805 -34.5701 -1064.5067 0.0000 25189.5584 4922.5687 38333.7455 300.6979 33411.1767 38368.6599 301.0482 PRESSURE: 426700 0 0 0 0 0 0 0 0 0 GPRESSURE: 426700 0 0 0 0 0 0 0 0 0 PRESSAVG: 426700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426700 0 0 0 0 0 0 0 0 0 ENERGY: 426700 1818.4330 3357.2733 3465.4816 720.5800 -35.2586 -1127.4285 0.0000 25217.9924 4954.5986 38371.6718 302.6545 33417.0732 38411.9256 301.5065 PRESSURE: 426800 0 0 0 0 0 0 0 0 0 GPRESSURE: 426800 0 0 0 0 0 0 0 0 0 PRESSAVG: 426800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426800 0 0 0 0 0 0 0 0 0 ENERGY: 426800 1779.3422 3387.9907 3458.8895 687.0244 -35.6358 -1094.7401 0.0000 25232.8386 4902.5049 38318.2144 299.4723 33415.7095 38355.4635 301.3157 PRESSURE: 426900 0 0 0 0 0 0 0 0 0 GPRESSURE: 426900 0 0 0 0 0 0 0 0 0 PRESSAVG: 426900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 426900 0 0 0 0 0 0 0 0 0 ENERGY: 426900 1793.5903 3433.6685 3466.5774 708.0932 -35.9355 -1166.2361 0.0000 25247.2521 4940.3283 38387.3382 301.7828 33447.0098 38427.8837 302.0014 PRESSURE: 427000 0 0 0 0 0 0 0 0 0 GPRESSURE: 427000 0 0 0 0 0 0 0 0 0 PRESSAVG: 427000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427000 0 0 0 0 0 0 0 0 0 TIMING: 427000 CPU: 5503.68, 0.0128876/step Wall: 5543.96, 0.0129814/step, 0.270447 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 427000 1782.1804 3353.0185 3523.8173 731.9107 -35.5744 -1070.2706 0.0000 25212.7065 4904.4509 38402.2394 299.5912 33497.7885 38438.2634 303.5047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 427000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 427000 WRITING COORDINATES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 427100 0 0 0 0 0 0 0 0 0 GPRESSURE: 427100 0 0 0 0 0 0 0 0 0 PRESSAVG: 427100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427100 0 0 0 0 0 0 0 0 0 ENERGY: 427100 1792.8483 3377.3264 3491.7708 728.2403 -35.7325 -1089.1547 0.0000 25238.0566 4852.3821 38355.7374 296.4105 33503.3553 38398.2628 302.4104 PRESSURE: 427200 0 0 0 0 0 0 0 0 0 GPRESSURE: 427200 0 0 0 0 0 0 0 0 0 PRESSAVG: 427200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427200 0 0 0 0 0 0 0 0 0 ENERGY: 427200 1733.3538 3348.3453 3497.3173 717.4077 -35.3084 -1102.4964 0.0000 25229.4203 4982.9113 38370.9510 304.3840 33388.0396 38411.5679 302.7018 PRESSURE: 427300 0 0 0 0 0 0 0 0 0 GPRESSURE: 427300 0 0 0 0 0 0 0 0 0 PRESSAVG: 427300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427300 0 0 0 0 0 0 0 0 0 ENERGY: 427300 1734.2792 3333.2430 3508.4789 705.2730 -35.2187 -1112.1324 0.0000 25237.1822 4978.5613 38349.6666 304.1182 33371.1053 38391.4415 301.9565 PRESSURE: 427400 0 0 0 0 0 0 0 0 0 GPRESSURE: 427400 0 0 0 0 0 0 0 0 0 PRESSAVG: 427400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427400 0 0 0 0 0 0 0 0 0 ENERGY: 427400 1791.9633 3295.0702 3478.4674 731.4758 -35.2846 -1064.2536 0.0000 25224.0101 4936.5624 38358.0110 301.5527 33421.4486 38396.2092 301.1738 PRESSURE: 427500 0 0 0 0 0 0 0 0 0 GPRESSURE: 427500 0 0 0 0 0 0 0 0 0 PRESSAVG: 427500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427500 0 0 0 0 0 0 0 0 0 ENERGY: 427500 1772.4932 3370.6103 3481.8373 690.4575 -34.1423 -1094.6608 0.0000 25249.4363 4885.0160 38321.0476 298.4040 33436.0315 38362.4771 299.9601 PRESSURE: 427600 0 0 0 0 0 0 0 0 0 GPRESSURE: 427600 0 0 0 0 0 0 0 0 0 PRESSAVG: 427600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427600 0 0 0 0 0 0 0 0 0 ENERGY: 427600 1770.4172 3290.6297 3493.0562 708.5203 -34.6308 -1135.4701 0.0000 25253.3893 4973.3643 38319.2763 303.8008 33345.9119 38362.7905 299.4536 PRESSURE: 427700 0 0 0 0 0 0 0 0 0 GPRESSURE: 427700 0 0 0 0 0 0 0 0 0 PRESSAVG: 427700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427700 0 0 0 0 0 0 0 0 0 ENERGY: 427700 1823.3675 3325.4823 3437.3449 719.5637 -35.5709 -1067.6741 0.0000 25225.4126 4952.1372 38380.0633 302.5041 33427.9260 38416.8930 302.2194 PRESSURE: 427800 0 0 0 0 0 0 0 0 0 GPRESSURE: 427800 0 0 0 0 0 0 0 0 0 PRESSAVG: 427800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427800 0 0 0 0 0 0 0 0 0 ENERGY: 427800 1767.5490 3294.5397 3481.0774 725.6308 -35.3291 -1109.4864 0.0000 25238.3416 4978.4681 38340.7911 304.1125 33362.3230 38385.5140 302.2693 PRESSURE: 427900 0 0 0 0 0 0 0 0 0 GPRESSURE: 427900 0 0 0 0 0 0 0 0 0 PRESSAVG: 427900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 427900 0 0 0 0 0 0 0 0 0 ENERGY: 427900 1768.3781 3408.1268 3442.1410 688.5257 -35.0086 -1113.6765 0.0000 25230.8707 4954.1259 38343.4831 302.6256 33389.3572 38387.4716 303.0488 PRESSURE: 428000 0 0 0 0 0 0 0 0 0 GPRESSURE: 428000 0 0 0 0 0 0 0 0 0 PRESSAVG: 428000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428000 0 0 0 0 0 0 0 0 0 TIMING: 428000 CPU: 5516.55, 0.01287/step Wall: 5556.93, 0.0129628/step, 0.266458 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 428000 1797.2952 3369.2077 3483.7412 731.1114 -34.8074 -1080.1738 0.0000 25200.4045 4980.3729 38447.1515 304.2289 33466.7786 38485.4191 303.8085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 428000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 428000 WRITING COORDINATES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 428100 0 0 0 0 0 0 0 0 0 GPRESSURE: 428100 0 0 0 0 0 0 0 0 0 PRESSAVG: 428100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428100 0 0 0 0 0 0 0 0 0 ENERGY: 428100 1767.3170 3369.0061 3469.2880 732.5873 -35.9305 -1134.2974 0.0000 25197.2094 4975.1095 38340.2893 303.9074 33365.1798 38384.7796 304.8891 PRESSURE: 428200 0 0 0 0 0 0 0 0 0 GPRESSURE: 428200 0 0 0 0 0 0 0 0 0 PRESSAVG: 428200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428200 0 0 0 0 0 0 0 0 0 ENERGY: 428200 1769.7111 3348.7143 3450.3937 729.2093 -36.3501 -1083.1621 0.0000 25203.7922 4963.5240 38345.8323 303.1997 33382.3083 38387.5715 302.5646 LDB: ============= START OF LOAD BALANCING ============== 5560.89 LDB: ============== END OF LOAD BALANCING =============== 5560.89 LDB: =============== DONE WITH MIGRATION ================ 5560.89 PRESSURE: 428300 0 0 0 0 0 0 0 0 0 GPRESSURE: 428300 0 0 0 0 0 0 0 0 0 PRESSAVG: 428300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428300 0 0 0 0 0 0 0 0 0 ENERGY: 428300 1799.6669 3349.6507 3455.4300 732.0888 -35.6193 -1110.7580 0.0000 25229.3239 4900.5168 38320.2999 299.3508 33419.7830 38359.4756 300.3497 LDB: ============= START OF LOAD BALANCING ============== 5562.21 LDB: ============== END OF LOAD BALANCING =============== 5562.21 LDB: =============== DONE WITH MIGRATION ================ 5562.21 PRESSURE: 428400 0 0 0 0 0 0 0 0 0 GPRESSURE: 428400 0 0 0 0 0 0 0 0 0 PRESSAVG: 428400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428400 0 0 0 0 0 0 0 0 0 ENERGY: 428400 1757.7407 3335.1130 3469.7500 706.2613 -36.6862 -1077.4937 0.0000 25205.7003 4944.2384 38304.6237 302.0216 33360.3853 38347.4647 299.7714 PRESSURE: 428500 0 0 0 0 0 0 0 0 0 GPRESSURE: 428500 0 0 0 0 0 0 0 0 0 PRESSAVG: 428500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428500 0 0 0 0 0 0 0 0 0 ENERGY: 428500 1717.4440 3269.9822 3471.8855 713.7022 -36.7577 -1066.8485 0.0000 25239.4387 4955.4894 38264.3357 302.7089 33308.8464 38302.3884 299.9760 PRESSURE: 428600 0 0 0 0 0 0 0 0 0 GPRESSURE: 428600 0 0 0 0 0 0 0 0 0 PRESSAVG: 428600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428600 0 0 0 0 0 0 0 0 0 ENERGY: 428600 1734.7666 3378.5718 3492.2261 707.6565 -37.0616 -1077.8990 0.0000 25226.5860 4871.3589 38296.2054 297.5697 33424.8464 38337.6525 299.3059 PRESSURE: 428700 0 0 0 0 0 0 0 0 0 GPRESSURE: 428700 0 0 0 0 0 0 0 0 0 PRESSAVG: 428700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428700 0 0 0 0 0 0 0 0 0 ENERGY: 428700 1786.0436 3355.7293 3468.1304 704.3255 -37.1948 -1077.0282 0.0000 25234.6795 4920.4329 38355.1182 300.5674 33434.6854 38390.2534 301.1692 PRESSURE: 428800 0 0 0 0 0 0 0 0 0 GPRESSURE: 428800 0 0 0 0 0 0 0 0 0 PRESSAVG: 428800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428800 0 0 0 0 0 0 0 0 0 ENERGY: 428800 1789.0705 3383.6538 3473.4024 711.8889 -37.9707 -1111.4289 0.0000 25242.0646 4838.1746 38288.8553 295.5426 33450.6807 38326.5967 300.3424 PRESSURE: 428900 0 0 0 0 0 0 0 0 0 GPRESSURE: 428900 0 0 0 0 0 0 0 0 0 PRESSAVG: 428900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 428900 0 0 0 0 0 0 0 0 0 ENERGY: 428900 1760.6613 3353.1445 3462.7624 713.4667 -37.2667 -1099.9836 0.0000 25212.9926 4939.1853 38304.9625 301.7129 33365.7772 38344.9539 300.3377 PRESSURE: 429000 0 0 0 0 0 0 0 0 0 GPRESSURE: 429000 0 0 0 0 0 0 0 0 0 PRESSAVG: 429000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429000 0 0 0 0 0 0 0 0 0 TIMING: 429000 CPU: 5529.43, 0.0128819/step Wall: 5569.9, 0.0129757/step, 0.263119 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 429000 1747.7802 3388.5728 3488.1005 703.8372 -35.6017 -1110.5020 0.0000 25222.4308 4951.5156 38356.1334 302.4661 33404.6177 38396.2592 301.8015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 429000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 429000 WRITING COORDINATES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 429100 0 0 0 0 0 0 0 0 0 GPRESSURE: 429100 0 0 0 0 0 0 0 0 0 PRESSAVG: 429100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429100 0 0 0 0 0 0 0 0 0 ENERGY: 429100 1803.6731 3314.6762 3496.5570 739.9209 -35.9474 -1096.9142 0.0000 25222.4218 4850.3035 38294.6910 296.2835 33444.3874 38329.5244 302.5273 PRESSURE: 429200 0 0 0 0 0 0 0 0 0 GPRESSURE: 429200 0 0 0 0 0 0 0 0 0 PRESSAVG: 429200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429200 0 0 0 0 0 0 0 0 0 ENERGY: 429200 1765.0094 3300.0130 3478.2808 695.0236 -35.4076 -1137.7439 0.0000 25230.8349 4892.2566 38188.2669 298.8463 33296.0103 38230.9175 299.5021 PRESSURE: 429300 0 0 0 0 0 0 0 0 0 GPRESSURE: 429300 0 0 0 0 0 0 0 0 0 PRESSAVG: 429300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429300 0 0 0 0 0 0 0 0 0 ENERGY: 429300 1781.2862 3386.3128 3491.4068 706.7706 -35.8178 -1145.6989 0.0000 25245.3903 4888.4338 38318.0838 298.6127 33429.6500 38357.3528 300.3332 PRESSURE: 429400 0 0 0 0 0 0 0 0 0 GPRESSURE: 429400 0 0 0 0 0 0 0 0 0 PRESSAVG: 429400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429400 0 0 0 0 0 0 0 0 0 ENERGY: 429400 1765.8683 3390.9283 3490.2703 715.0062 -35.1821 -1068.6624 0.0000 25209.1359 4907.1646 38374.5291 299.7569 33467.3645 38410.3382 302.4309 PRESSURE: 429500 0 0 0 0 0 0 0 0 0 GPRESSURE: 429500 0 0 0 0 0 0 0 0 0 PRESSAVG: 429500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429500 0 0 0 0 0 0 0 0 0 ENERGY: 429500 1804.0140 3335.1582 3482.9771 704.5876 -36.4557 -1095.1887 0.0000 25218.5281 5002.1516 38415.7722 305.5593 33413.6206 38458.0720 302.6482 PRESSURE: 429600 0 0 0 0 0 0 0 0 0 GPRESSURE: 429600 0 0 0 0 0 0 0 0 0 PRESSAVG: 429600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429600 0 0 0 0 0 0 0 0 0 ENERGY: 429600 1803.9578 3387.4984 3505.2486 736.9094 -38.7523 -1138.3299 0.0000 25222.5666 4826.3204 38305.4190 294.8185 33479.0986 38340.9482 302.6506 PRESSURE: 429700 0 0 0 0 0 0 0 0 0 GPRESSURE: 429700 0 0 0 0 0 0 0 0 0 PRESSAVG: 429700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429700 0 0 0 0 0 0 0 0 0 ENERGY: 429700 1788.4981 3375.3850 3491.3923 703.2663 -37.6749 -1076.0223 0.0000 25184.5015 4879.5848 38308.9307 298.0722 33429.3459 38350.3977 301.2146 PRESSURE: 429800 0 0 0 0 0 0 0 0 0 GPRESSURE: 429800 0 0 0 0 0 0 0 0 0 PRESSAVG: 429800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429800 0 0 0 0 0 0 0 0 0 ENERGY: 429800 1770.0928 3273.1537 3508.4272 730.2500 -36.8249 -1061.3631 0.0000 25190.7154 4907.7667 38282.2176 299.7937 33374.4510 38321.9142 301.7023 PRESSURE: 429900 0 0 0 0 0 0 0 0 0 GPRESSURE: 429900 0 0 0 0 0 0 0 0 0 PRESSAVG: 429900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 429900 0 0 0 0 0 0 0 0 0 ENERGY: 429900 1781.3782 3387.1359 3479.5010 724.2904 -37.1418 -1166.1782 0.0000 25239.2074 4878.4566 38286.6496 298.0033 33408.1929 38326.6960 299.7114 PRESSURE: 430000 0 0 0 0 0 0 0 0 0 GPRESSURE: 430000 0 0 0 0 0 0 0 0 0 PRESSAVG: 430000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430000 0 0 0 0 0 0 0 0 0 TIMING: 430000 CPU: 5542.31, 0.0128755/step Wall: 5582.87, 0.0129675/step, 0.259349 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 430000 1756.6673 3390.3180 3468.4576 696.8721 -36.8628 -1116.6911 0.0000 25217.9788 4860.7492 38237.4892 296.9216 33376.7399 38268.6062 299.8834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 430100 0 0 0 0 0 0 0 0 0 GPRESSURE: 430100 0 0 0 0 0 0 0 0 0 PRESSAVG: 430100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430100 0 0 0 0 0 0 0 0 0 ENERGY: 430100 1764.1773 3421.6914 3473.1960 702.6034 -36.6833 -1071.1210 0.0000 25217.0540 4839.9496 38310.8673 295.6511 33470.9177 38350.2769 300.3970 PRESSURE: 430200 0 0 0 0 0 0 0 0 0 GPRESSURE: 430200 0 0 0 0 0 0 0 0 0 PRESSAVG: 430200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430200 0 0 0 0 0 0 0 0 0 ENERGY: 430200 1788.9165 3310.4562 3458.0407 712.2120 -36.9050 -1130.3604 0.0000 25220.1934 4951.7636 38274.3171 302.4813 33322.5535 38319.1809 301.3614 PRESSURE: 430300 0 0 0 0 0 0 0 0 0 GPRESSURE: 430300 0 0 0 0 0 0 0 0 0 PRESSAVG: 430300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430300 0 0 0 0 0 0 0 0 0 ENERGY: 430300 1760.6868 3323.8519 3478.3773 706.6171 -37.5982 -1139.5132 0.0000 25244.9965 4912.8540 38250.2723 300.1045 33337.4182 38290.1133 299.0301 PRESSURE: 430400 0 0 0 0 0 0 0 0 0 GPRESSURE: 430400 0 0 0 0 0 0 0 0 0 PRESSAVG: 430400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430400 0 0 0 0 0 0 0 0 0 ENERGY: 430400 1685.0642 3330.2249 3473.9591 726.4329 -36.2676 -1143.8971 0.0000 25244.3357 4937.9054 38217.7575 301.6347 33279.8521 38262.6641 299.9185 PRESSURE: 430500 0 0 0 0 0 0 0 0 0 GPRESSURE: 430500 0 0 0 0 0 0 0 0 0 PRESSAVG: 430500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430500 0 0 0 0 0 0 0 0 0 ENERGY: 430500 1759.9914 3296.9501 3485.9757 712.0366 -35.4661 -1080.1945 0.0000 25234.4515 4853.9524 38227.6971 296.5064 33373.7447 38267.8274 298.1778 PRESSURE: 430600 0 0 0 0 0 0 0 0 0 GPRESSURE: 430600 0 0 0 0 0 0 0 0 0 PRESSAVG: 430600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430600 0 0 0 0 0 0 0 0 0 ENERGY: 430600 1739.7904 3388.9395 3497.1106 688.6398 -34.6910 -1120.3785 0.0000 25247.3255 4856.5530 38263.2893 296.6653 33406.7363 38303.6458 297.8264 PRESSURE: 430700 0 0 0 0 0 0 0 0 0 GPRESSURE: 430700 0 0 0 0 0 0 0 0 0 PRESSAVG: 430700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430700 0 0 0 0 0 0 0 0 0 ENERGY: 430700 1775.9613 3266.9287 3504.4688 705.2455 -34.5281 -1095.8198 0.0000 25204.3229 4893.3231 38219.9023 298.9114 33326.5792 38260.8062 299.6261 PRESSURE: 430800 0 0 0 0 0 0 0 0 0 GPRESSURE: 430800 0 0 0 0 0 0 0 0 0 PRESSAVG: 430800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430800 0 0 0 0 0 0 0 0 0 ENERGY: 430800 1730.3688 3281.4990 3471.5490 742.5053 -36.3028 -1071.6487 0.0000 25203.6342 4943.8930 38265.4977 302.0005 33321.6047 38300.0844 299.7247 PRESSURE: 430900 0 0 0 0 0 0 0 0 0 GPRESSURE: 430900 0 0 0 0 0 0 0 0 0 PRESSAVG: 430900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 430900 0 0 0 0 0 0 0 0 0 ENERGY: 430900 1801.8593 3367.8829 3487.7135 705.3540 -36.4803 -1154.1289 0.0000 25220.8045 4918.5864 38311.5915 300.4546 33393.0051 38349.3290 300.0984 PRESSURE: 431000 0 0 0 0 0 0 0 0 0 GPRESSURE: 431000 0 0 0 0 0 0 0 0 0 PRESSAVG: 431000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431000 0 0 0 0 0 0 0 0 0 TIMING: 431000 CPU: 5555.17, 0.0128661/step Wall: 5595.83, 0.0129597/step, 0.255593 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 431000 1764.7325 3360.3586 3461.6051 703.6781 -36.7597 -1069.4904 0.0000 25185.0420 4919.9395 38289.1056 300.5373 33369.1661 38331.0178 300.8846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 431000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 431000 WRITING COORDINATES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431100 0 0 0 0 0 0 0 0 0 GPRESSURE: 431100 0 0 0 0 0 0 0 0 0 PRESSAVG: 431100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431100 0 0 0 0 0 0 0 0 0 ENERGY: 431100 1727.4659 3401.5619 3485.9234 727.2461 -36.2316 -1124.9198 0.0000 25194.8930 4851.7932 38227.7322 296.3745 33375.9389 38261.4272 299.5934 PRESSURE: 431200 0 0 0 0 0 0 0 0 0 GPRESSURE: 431200 0 0 0 0 0 0 0 0 0 PRESSAVG: 431200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431200 0 0 0 0 0 0 0 0 0 ENERGY: 431200 1822.8467 3302.0637 3502.2625 708.0718 -36.0902 -1145.4169 0.0000 25207.7156 4845.4162 38206.8693 295.9850 33361.4531 38249.2173 299.2914 PRESSURE: 431300 0 0 0 0 0 0 0 0 0 GPRESSURE: 431300 0 0 0 0 0 0 0 0 0 PRESSAVG: 431300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431300 0 0 0 0 0 0 0 0 0 ENERGY: 431300 1764.9817 3333.9633 3485.0929 706.6592 -35.5984 -1091.2089 0.0000 25207.7615 4841.4450 38213.0962 295.7424 33371.6512 38252.1725 297.6772 PRESSURE: 431400 0 0 0 0 0 0 0 0 0 GPRESSURE: 431400 0 0 0 0 0 0 0 0 0 PRESSAVG: 431400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431400 0 0 0 0 0 0 0 0 0 ENERGY: 431400 1699.1319 3364.5877 3447.8765 732.2518 -36.8253 -1125.3666 0.0000 25198.8883 4871.2404 38151.7847 297.5625 33280.5443 38195.6406 297.2104 PRESSURE: 431500 0 0 0 0 0 0 0 0 0 GPRESSURE: 431500 0 0 0 0 0 0 0 0 0 PRESSAVG: 431500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431500 0 0 0 0 0 0 0 0 0 ENERGY: 431500 1766.2780 3364.0263 3482.1031 721.8216 -37.6496 -1151.1100 0.0000 25222.8480 4816.6049 38184.9223 294.2250 33368.3174 38223.8274 298.1643 PRESSURE: 431600 0 0 0 0 0 0 0 0 0 GPRESSURE: 431600 0 0 0 0 0 0 0 0 0 PRESSAVG: 431600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431600 0 0 0 0 0 0 0 0 0 ENERGY: 431600 1763.7293 3292.4877 3453.1466 705.2777 -36.6840 -1127.1686 0.0000 25199.7025 4950.3309 38200.8220 302.3938 33250.4911 38239.8578 298.6200 PRESSURE: 431700 0 0 0 0 0 0 0 0 0 GPRESSURE: 431700 0 0 0 0 0 0 0 0 0 PRESSAVG: 431700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431700 0 0 0 0 0 0 0 0 0 ENERGY: 431700 1763.4725 3360.0513 3486.3294 715.1971 -37.1419 -1042.5630 0.0000 25180.8618 4788.0234 38214.2306 292.4791 33426.2072 38251.8537 297.8283 PRESSURE: 431800 0 0 0 0 0 0 0 0 0 GPRESSURE: 431800 0 0 0 0 0 0 0 0 0 PRESSAVG: 431800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431800 0 0 0 0 0 0 0 0 0 ENERGY: 431800 1746.4692 3391.9716 3447.5681 686.0342 -37.2922 -1112.1839 0.0000 25228.9952 4838.4359 38189.9982 295.5586 33351.5624 38226.3180 297.4857 PRESSURE: 431900 0 0 0 0 0 0 0 0 0 GPRESSURE: 431900 0 0 0 0 0 0 0 0 0 PRESSAVG: 431900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 431900 0 0 0 0 0 0 0 0 0 ENERGY: 431900 1791.6615 3303.4271 3491.6858 726.2006 -37.5116 -1139.1047 0.0000 25234.4443 4876.9533 38247.7563 297.9115 33370.8030 38290.5251 297.4540 PRESSURE: 432000 0 0 0 0 0 0 0 0 0 GPRESSURE: 432000 0 0 0 0 0 0 0 0 0 PRESSAVG: 432000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432000 0 0 0 0 0 0 0 0 0 TIMING: 432000 CPU: 5568.06, 0.0128823/step Wall: 5608.8, 0.0129757/step, 0.252305 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 432000 1801.0481 3299.9111 3472.1551 715.6091 -36.6280 -1063.2219 0.0000 25210.1642 4852.7371 38251.7747 296.4322 33399.0376 38295.9915 299.9446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 432000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 432000 WRITING COORDINATES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 432100 0 0 0 0 0 0 0 0 0 GPRESSURE: 432100 0 0 0 0 0 0 0 0 0 PRESSAVG: 432100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432100 0 0 0 0 0 0 0 0 0 ENERGY: 432100 1760.0977 3289.6151 3450.0679 718.1305 -37.4076 -1093.9472 0.0000 25215.0371 4923.8265 38225.4199 300.7747 33301.5934 38264.9246 298.5379 PRESSURE: 432200 0 0 0 0 0 0 0 0 0 GPRESSURE: 432200 0 0 0 0 0 0 0 0 0 PRESSAVG: 432200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432200 0 0 0 0 0 0 0 0 0 ENERGY: 432200 1762.7486 3326.0761 3461.2505 698.4736 -38.9973 -1101.8488 0.0000 25205.7287 4905.9205 38219.3519 299.6809 33313.4314 38258.0759 297.5259 LDB: ============= START OF LOAD BALANCING ============== 5612.77 LDB: ============== END OF LOAD BALANCING =============== 5612.77 LDB: =============== DONE WITH MIGRATION ================ 5612.77 PRESSURE: 432300 0 0 0 0 0 0 0 0 0 GPRESSURE: 432300 0 0 0 0 0 0 0 0 0 PRESSAVG: 432300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432300 0 0 0 0 0 0 0 0 0 ENERGY: 432300 1753.9078 3361.2040 3431.0446 718.4164 -37.1487 -1060.2495 0.0000 25175.9100 4888.3219 38231.4065 298.6059 33343.0846 38277.0225 298.7704 LDB: ============= START OF LOAD BALANCING ============== 5614.09 LDB: ============== END OF LOAD BALANCING =============== 5614.09 LDB: =============== DONE WITH MIGRATION ================ 5614.09 PRESSURE: 432400 0 0 0 0 0 0 0 0 0 GPRESSURE: 432400 0 0 0 0 0 0 0 0 0 PRESSAVG: 432400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432400 0 0 0 0 0 0 0 0 0 ENERGY: 432400 1740.8465 3338.2093 3463.8688 698.8441 -36.5438 -1101.9642 0.0000 25186.1873 4932.3023 38221.7503 301.2925 33289.4480 38260.5844 297.9110 PRESSURE: 432500 0 0 0 0 0 0 0 0 0 GPRESSURE: 432500 0 0 0 0 0 0 0 0 0 PRESSAVG: 432500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432500 0 0 0 0 0 0 0 0 0 ENERGY: 432500 1735.1317 3339.1784 3466.1459 691.8451 -35.2504 -1067.3068 0.0000 25195.5812 4877.7223 38203.0474 297.9584 33325.3250 38246.9492 297.5152 PRESSURE: 432600 0 0 0 0 0 0 0 0 0 GPRESSURE: 432600 0 0 0 0 0 0 0 0 0 PRESSAVG: 432600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432600 0 0 0 0 0 0 0 0 0 ENERGY: 432600 1759.1632 3274.7290 3461.5314 704.6620 -36.1641 -1088.5270 0.0000 25193.3373 4926.4231 38195.1549 300.9333 33268.7319 38238.6315 297.7446 PRESSURE: 432700 0 0 0 0 0 0 0 0 0 GPRESSURE: 432700 0 0 0 0 0 0 0 0 0 PRESSAVG: 432700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432700 0 0 0 0 0 0 0 0 0 ENERGY: 432700 1753.3874 3327.1006 3487.2735 703.5846 -35.9895 -1051.0611 0.0000 25183.7416 4893.4797 38261.5168 298.9210 33368.0371 38302.7039 297.6365 PRESSURE: 432800 0 0 0 0 0 0 0 0 0 GPRESSURE: 432800 0 0 0 0 0 0 0 0 0 PRESSAVG: 432800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432800 0 0 0 0 0 0 0 0 0 ENERGY: 432800 1756.5399 3369.6723 3493.6629 733.8084 -35.3203 -1166.4571 0.0000 25200.7672 4879.9713 38232.6445 298.0958 33352.6732 38274.8968 299.5696 PRESSURE: 432900 0 0 0 0 0 0 0 0 0 GPRESSURE: 432900 0 0 0 0 0 0 0 0 0 PRESSAVG: 432900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 432900 0 0 0 0 0 0 0 0 0 ENERGY: 432900 1771.9837 3348.1712 3489.7860 725.8211 -35.3394 -1112.6113 0.0000 25203.5947 4810.1460 38201.5521 293.8305 33391.4061 38241.2509 299.7921 PRESSURE: 433000 0 0 0 0 0 0 0 0 0 GPRESSURE: 433000 0 0 0 0 0 0 0 0 0 PRESSAVG: 433000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433000 0 0 0 0 0 0 0 0 0 TIMING: 433000 CPU: 5580.95, 0.0128898/step Wall: 5621.79, 0.0129818/step, 0.248817 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 433000 1761.3752 3285.0262 3492.9306 723.4054 -36.0215 -1120.4193 0.0000 25192.8407 4858.0596 38157.1969 296.7573 33299.1374 38193.7916 296.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 433000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 433000 WRITING COORDINATES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 433100 0 0 0 0 0 0 0 0 0 GPRESSURE: 433100 0 0 0 0 0 0 0 0 0 PRESSAVG: 433100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433100 0 0 0 0 0 0 0 0 0 ENERGY: 433100 1763.5590 3312.4540 3460.1231 696.7430 -36.9066 -1131.4260 0.0000 25191.1552 4882.9132 38138.6150 298.2755 33255.7017 38175.7667 296.4882 PRESSURE: 433200 0 0 0 0 0 0 0 0 0 GPRESSURE: 433200 0 0 0 0 0 0 0 0 0 PRESSAVG: 433200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433200 0 0 0 0 0 0 0 0 0 ENERGY: 433200 1766.4089 3248.9068 3478.8163 742.0441 -36.3180 -1076.7463 0.0000 25175.8226 4903.7655 38202.6999 299.5493 33298.9344 38243.3299 297.2730 PRESSURE: 433300 0 0 0 0 0 0 0 0 0 GPRESSURE: 433300 0 0 0 0 0 0 0 0 0 PRESSAVG: 433300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433300 0 0 0 0 0 0 0 0 0 ENERGY: 433300 1827.0403 3305.2960 3470.0412 723.3072 -36.7126 -1082.2164 0.0000 25195.5342 4832.7514 38235.0412 295.2114 33402.2898 38274.3228 297.9833 PRESSURE: 433400 0 0 0 0 0 0 0 0 0 GPRESSURE: 433400 0 0 0 0 0 0 0 0 0 PRESSAVG: 433400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433400 0 0 0 0 0 0 0 0 0 ENERGY: 433400 1746.2660 3327.5479 3462.3125 737.4203 -37.5803 -1112.9247 0.0000 25186.6962 4874.5152 38184.2529 297.7625 33309.7378 38224.8238 297.7980 PRESSURE: 433500 0 0 0 0 0 0 0 0 0 GPRESSURE: 433500 0 0 0 0 0 0 0 0 0 PRESSAVG: 433500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433500 0 0 0 0 0 0 0 0 0 ENERGY: 433500 1701.2258 3348.7075 3471.1405 712.9489 -37.2004 -1090.1897 0.0000 25173.9370 4928.3965 38208.9660 301.0539 33280.5694 38248.5220 297.9292 PRESSURE: 433600 0 0 0 0 0 0 0 0 0 GPRESSURE: 433600 0 0 0 0 0 0 0 0 0 PRESSAVG: 433600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433600 0 0 0 0 0 0 0 0 0 ENERGY: 433600 1737.6545 3353.7545 3490.1017 719.9588 -36.6053 -1123.3022 0.0000 25195.2452 4888.7347 38225.5420 298.6311 33336.8073 38262.2455 300.1429 PRESSURE: 433700 0 0 0 0 0 0 0 0 0 GPRESSURE: 433700 0 0 0 0 0 0 0 0 0 PRESSAVG: 433700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433700 0 0 0 0 0 0 0 0 0 ENERGY: 433700 1735.7880 3337.9719 3501.5385 680.2910 -35.7800 -1099.6545 0.0000 25195.7018 4937.7226 38253.5794 301.6236 33315.8567 38298.7561 299.6136 PRESSURE: 433800 0 0 0 0 0 0 0 0 0 GPRESSURE: 433800 0 0 0 0 0 0 0 0 0 PRESSAVG: 433800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433800 0 0 0 0 0 0 0 0 0 ENERGY: 433800 1720.5192 3382.8562 3475.4211 720.0673 -36.9397 -1101.7147 0.0000 25177.8549 4907.8684 38245.9326 299.7999 33338.0642 38288.9452 300.1084 PRESSURE: 433900 0 0 0 0 0 0 0 0 0 GPRESSURE: 433900 0 0 0 0 0 0 0 0 0 PRESSAVG: 433900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 433900 0 0 0 0 0 0 0 0 0 ENERGY: 433900 1728.5797 3332.2220 3498.7079 712.4202 -36.1862 -1117.3641 0.0000 25203.1579 4965.3598 38286.8973 303.3118 33321.5374 38322.7979 301.3723 PRESSURE: 434000 0 0 0 0 0 0 0 0 0 GPRESSURE: 434000 0 0 0 0 0 0 0 0 0 PRESSAVG: 434000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434000 0 0 0 0 0 0 0 0 0 TIMING: 434000 CPU: 5593.81, 0.0128634/step Wall: 5634.74, 0.012954/step, 0.244686 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 434000 1760.3620 3387.6080 3493.4634 711.2810 -37.1595 -1114.2984 0.0000 25187.2206 4794.0002 38182.4773 292.8442 33388.4771 38216.5252 298.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 434000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 434000 WRITING COORDINATES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 434100 0 0 0 0 0 0 0 0 0 GPRESSURE: 434100 0 0 0 0 0 0 0 0 0 PRESSAVG: 434100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434100 0 0 0 0 0 0 0 0 0 ENERGY: 434100 1738.7134 3273.6962 3486.1298 713.7539 -36.8608 -1062.6909 0.0000 25191.8614 4860.5141 38165.1171 296.9073 33304.6030 38199.5020 297.4195 PRESSURE: 434200 0 0 0 0 0 0 0 0 0 GPRESSURE: 434200 0 0 0 0 0 0 0 0 0 PRESSAVG: 434200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434200 0 0 0 0 0 0 0 0 0 ENERGY: 434200 1717.3877 3353.0293 3459.6395 728.2746 -37.4776 -1128.7833 0.0000 25203.4647 4836.9117 38132.4467 295.4655 33295.5349 38170.2174 297.4437 PRESSURE: 434300 0 0 0 0 0 0 0 0 0 GPRESSURE: 434300 0 0 0 0 0 0 0 0 0 PRESSAVG: 434300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434300 0 0 0 0 0 0 0 0 0 ENERGY: 434300 1756.7395 3370.5647 3468.9457 730.9331 -36.6564 -1140.2109 0.0000 25209.1824 4800.2742 38159.7722 293.2275 33359.4979 38197.3634 296.7341 PRESSURE: 434400 0 0 0 0 0 0 0 0 0 GPRESSURE: 434400 0 0 0 0 0 0 0 0 0 PRESSAVG: 434400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434400 0 0 0 0 0 0 0 0 0 ENERGY: 434400 1772.0386 3299.3953 3507.1882 752.9451 -36.7479 -1090.1412 0.0000 25181.4713 4807.2021 38193.3514 293.6507 33386.1493 38230.0851 298.0168 PRESSURE: 434500 0 0 0 0 0 0 0 0 0 GPRESSURE: 434500 0 0 0 0 0 0 0 0 0 PRESSAVG: 434500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434500 0 0 0 0 0 0 0 0 0 ENERGY: 434500 1729.4844 3332.8271 3510.4362 726.3688 -36.9138 -1090.3169 0.0000 25182.9988 4800.9103 38155.7950 293.2663 33354.8847 38192.0235 296.4021 PRESSURE: 434600 0 0 0 0 0 0 0 0 0 GPRESSURE: 434600 0 0 0 0 0 0 0 0 0 PRESSAVG: 434600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434600 0 0 0 0 0 0 0 0 0 ENERGY: 434600 1735.9401 3285.3596 3496.8291 772.9732 -37.0584 -1066.3233 0.0000 25165.6941 4812.8901 38166.3045 293.9981 33353.4144 38204.9263 297.2426 PRESSURE: 434700 0 0 0 0 0 0 0 0 0 GPRESSURE: 434700 0 0 0 0 0 0 0 0 0 PRESSAVG: 434700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434700 0 0 0 0 0 0 0 0 0 ENERGY: 434700 1637.6871 3392.9847 3496.4517 726.7881 -37.6673 -1113.1408 0.0000 25184.3685 4954.0938 38241.5657 302.6236 33287.4719 38276.8883 298.0251 PRESSURE: 434800 0 0 0 0 0 0 0 0 0 GPRESSURE: 434800 0 0 0 0 0 0 0 0 0 PRESSAVG: 434800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434800 0 0 0 0 0 0 0 0 0 ENERGY: 434800 1702.0830 3420.0143 3499.4722 691.9727 -37.7462 -1079.4749 0.0000 25172.0928 4851.4140 38219.8279 296.3514 33368.4138 38261.1901 298.8000 PRESSURE: 434900 0 0 0 0 0 0 0 0 0 GPRESSURE: 434900 0 0 0 0 0 0 0 0 0 PRESSAVG: 434900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 434900 0 0 0 0 0 0 0 0 0 ENERGY: 434900 1725.2119 3353.0333 3485.3804 730.3840 -36.2049 -1067.2539 0.0000 25180.3716 4929.1232 38300.0457 301.0983 33370.9225 38340.7034 298.5625 PRESSURE: 435000 0 0 0 0 0 0 0 0 0 GPRESSURE: 435000 0 0 0 0 0 0 0 0 0 PRESSAVG: 435000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435000 0 0 0 0 0 0 0 0 0 TIMING: 435000 CPU: 5606.66, 0.012854/step Wall: 5647.69, 0.0129464/step, 0.240947 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 435000 1780.2955 3330.3801 3500.2434 741.0422 -36.3685 -1097.2513 0.0000 25191.8326 4875.2750 38285.4490 297.8089 33410.1740 38319.3689 300.4695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 435100 0 0 0 0 0 0 0 0 0 GPRESSURE: 435100 0 0 0 0 0 0 0 0 0 PRESSAVG: 435100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435100 0 0 0 0 0 0 0 0 0 ENERGY: 435100 1732.6850 3321.3210 3474.0916 738.2223 -35.9819 -1064.1036 0.0000 25194.9017 4922.0995 38283.2356 300.6692 33361.1361 38324.4725 299.2443 PRESSURE: 435200 0 0 0 0 0 0 0 0 0 GPRESSURE: 435200 0 0 0 0 0 0 0 0 0 PRESSAVG: 435200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435200 0 0 0 0 0 0 0 0 0 ENERGY: 435200 1754.7807 3249.9467 3482.8189 721.7241 -35.9274 -1046.3140 0.0000 25236.6283 4906.3491 38270.0064 299.7071 33363.6572 38314.3735 300.1760 PRESSURE: 435300 0 0 0 0 0 0 0 0 0 GPRESSURE: 435300 0 0 0 0 0 0 0 0 0 PRESSAVG: 435300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435300 0 0 0 0 0 0 0 0 0 ENERGY: 435300 1781.7501 3316.9129 3447.0077 732.5007 -36.8550 -1085.6810 0.0000 25241.0806 4905.1542 38301.8702 299.6341 33396.7160 38342.8576 299.1494 PRESSURE: 435400 0 0 0 0 0 0 0 0 0 GPRESSURE: 435400 0 0 0 0 0 0 0 0 0 PRESSAVG: 435400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435400 0 0 0 0 0 0 0 0 0 ENERGY: 435400 1767.7761 3287.9634 3450.9913 752.2579 -35.8910 -1109.9172 0.0000 25217.9574 4919.9197 38251.0576 300.5361 33331.1379 38298.1495 299.5981 PRESSURE: 435500 0 0 0 0 0 0 0 0 0 GPRESSURE: 435500 0 0 0 0 0 0 0 0 0 PRESSAVG: 435500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435500 0 0 0 0 0 0 0 0 0 ENERGY: 435500 1723.8728 3332.3988 3482.8521 721.5475 -36.8126 -1111.1335 0.0000 25223.6134 4899.5420 38235.8806 299.2913 33336.3385 38271.1411 300.0336 PRESSURE: 435600 0 0 0 0 0 0 0 0 0 GPRESSURE: 435600 0 0 0 0 0 0 0 0 0 PRESSAVG: 435600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435600 0 0 0 0 0 0 0 0 0 ENERGY: 435600 1777.2984 3349.7114 3493.8029 680.2018 -37.0178 -1098.6478 0.0000 25219.1456 4836.8530 38221.3476 295.4619 33384.4946 38262.4174 298.2342 PRESSURE: 435700 0 0 0 0 0 0 0 0 0 GPRESSURE: 435700 0 0 0 0 0 0 0 0 0 PRESSAVG: 435700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435700 0 0 0 0 0 0 0 0 0 ENERGY: 435700 1749.5849 3325.3203 3527.5119 720.5586 -36.2715 -1094.8604 0.0000 25209.9647 4812.9246 38214.7332 294.0002 33401.8085 38254.0923 297.7537 PRESSURE: 435800 0 0 0 0 0 0 0 0 0 GPRESSURE: 435800 0 0 0 0 0 0 0 0 0 PRESSAVG: 435800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435800 0 0 0 0 0 0 0 0 0 ENERGY: 435800 1733.9456 3309.3455 3511.5812 736.1656 -37.5311 -1112.7041 0.0000 25214.1868 4901.1388 38256.1284 299.3888 33354.9895 38297.5962 299.0366 PRESSURE: 435900 0 0 0 0 0 0 0 0 0 GPRESSURE: 435900 0 0 0 0 0 0 0 0 0 PRESSAVG: 435900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 435900 0 0 0 0 0 0 0 0 0 ENERGY: 435900 1773.7924 3359.9723 3511.1492 717.4937 -37.1962 -1131.5070 0.0000 25207.2083 4871.1354 38272.0481 297.5561 33400.9127 38312.7795 300.5617 PRESSURE: 436000 0 0 0 0 0 0 0 0 0 GPRESSURE: 436000 0 0 0 0 0 0 0 0 0 PRESSAVG: 436000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436000 0 0 0 0 0 0 0 0 0 TIMING: 436000 CPU: 5619.53, 0.0128717/step Wall: 5660.65, 0.0129623/step, 0.237642 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 436000 1761.2887 3336.1758 3459.2320 694.8094 -36.4956 -1099.3104 0.0000 25218.0468 4974.7180 38308.4648 303.8835 33333.7468 38347.8111 300.1837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 436000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 436000 WRITING COORDINATES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 436100 0 0 0 0 0 0 0 0 0 GPRESSURE: 436100 0 0 0 0 0 0 0 0 0 PRESSAVG: 436100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436100 0 0 0 0 0 0 0 0 0 ENERGY: 436100 1760.4866 3286.7187 3494.7564 746.7389 -37.0118 -1065.6579 0.0000 25186.2014 4898.6795 38270.9119 299.2386 33372.2324 38309.5816 301.6610 PRESSURE: 436200 0 0 0 0 0 0 0 0 0 GPRESSURE: 436200 0 0 0 0 0 0 0 0 0 PRESSAVG: 436200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436200 0 0 0 0 0 0 0 0 0 ENERGY: 436200 1741.2509 3308.5882 3467.0200 729.5173 -37.0833 -1117.8628 0.0000 25209.8780 4892.3599 38193.6682 298.8526 33301.3083 38227.6555 298.2523 LDB: ============= START OF LOAD BALANCING ============== 5664.62 LDB: ============== END OF LOAD BALANCING =============== 5664.62 LDB: =============== DONE WITH MIGRATION ================ 5664.62 PRESSURE: 436300 0 0 0 0 0 0 0 0 0 GPRESSURE: 436300 0 0 0 0 0 0 0 0 0 PRESSAVG: 436300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436300 0 0 0 0 0 0 0 0 0 ENERGY: 436300 1776.9146 3270.2485 3486.4469 704.3850 -37.3030 -1104.6023 0.0000 25249.1938 4834.6611 38179.9446 295.3280 33345.2835 38218.8103 297.8290 LDB: ============= START OF LOAD BALANCING ============== 5665.94 LDB: ============== END OF LOAD BALANCING =============== 5665.94 LDB: =============== DONE WITH MIGRATION ================ 5665.94 PRESSURE: 436400 0 0 0 0 0 0 0 0 0 GPRESSURE: 436400 0 0 0 0 0 0 0 0 0 PRESSAVG: 436400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436400 0 0 0 0 0 0 0 0 0 ENERGY: 436400 1767.9357 3301.5727 3449.5131 739.1896 -36.8776 -1092.6610 0.0000 25210.1909 4852.7797 38191.6431 296.4348 33338.8634 38231.1575 296.4582 PRESSURE: 436500 0 0 0 0 0 0 0 0 0 GPRESSURE: 436500 0 0 0 0 0 0 0 0 0 PRESSAVG: 436500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436500 0 0 0 0 0 0 0 0 0 ENERGY: 436500 1725.3307 3382.8261 3467.7051 700.8537 -36.9360 -1159.7970 0.0000 25216.9482 4882.6275 38179.5583 298.2581 33296.9308 38220.9739 296.9316 PRESSURE: 436600 0 0 0 0 0 0 0 0 0 GPRESSURE: 436600 0 0 0 0 0 0 0 0 0 PRESSAVG: 436600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436600 0 0 0 0 0 0 0 0 0 ENERGY: 436600 1715.2884 3273.7082 3434.4221 750.4094 -37.1497 -1074.3750 0.0000 25204.5672 4942.6867 38209.5572 301.9268 33266.8705 38250.8667 298.5582 PRESSURE: 436700 0 0 0 0 0 0 0 0 0 GPRESSURE: 436700 0 0 0 0 0 0 0 0 0 PRESSAVG: 436700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436700 0 0 0 0 0 0 0 0 0 ENERGY: 436700 1734.9468 3310.2334 3501.0108 687.7164 -36.8731 -1147.2592 0.0000 25229.0100 4922.1770 38200.9620 300.6740 33278.7850 38239.4662 297.5207 PRESSURE: 436800 0 0 0 0 0 0 0 0 0 GPRESSURE: 436800 0 0 0 0 0 0 0 0 0 PRESSAVG: 436800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436800 0 0 0 0 0 0 0 0 0 ENERGY: 436800 1728.9010 3321.1022 3455.1521 711.9883 -36.2874 -1087.8608 0.0000 25215.2527 4791.6128 38099.8609 292.6984 33308.2481 38139.4441 297.2126 PRESSURE: 436900 0 0 0 0 0 0 0 0 0 GPRESSURE: 436900 0 0 0 0 0 0 0 0 0 PRESSAVG: 436900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 436900 0 0 0 0 0 0 0 0 0 ENERGY: 436900 1736.9475 3319.5955 3485.3817 697.5880 -35.6208 -1138.2044 0.0000 25221.3270 4832.3532 38119.3677 295.1870 33287.0145 38157.2824 294.3037 PRESSURE: 437000 0 0 0 0 0 0 0 0 0 GPRESSURE: 437000 0 0 0 0 0 0 0 0 0 PRESSAVG: 437000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437000 0 0 0 0 0 0 0 0 0 TIMING: 437000 CPU: 5632.44, 0.0129028/step Wall: 5673.64, 0.0129915/step, 0.234569 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 437000 1727.0555 3349.2732 3457.2298 669.2301 -35.4748 -1098.0088 0.0000 25192.7311 4802.3722 38064.4083 293.3556 33262.0361 38104.2155 293.7598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 437000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 437000 WRITING COORDINATES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 437100 0 0 0 0 0 0 0 0 0 GPRESSURE: 437100 0 0 0 0 0 0 0 0 0 PRESSAVG: 437100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437100 0 0 0 0 0 0 0 0 0 ENERGY: 437100 1735.4416 3340.5408 3479.1777 701.2199 -36.6929 -1109.0770 0.0000 25209.4530 4775.0833 38095.1463 291.6887 33320.0630 38129.3073 294.3481 PRESSURE: 437200 0 0 0 0 0 0 0 0 0 GPRESSURE: 437200 0 0 0 0 0 0 0 0 0 PRESSAVG: 437200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437200 0 0 0 0 0 0 0 0 0 ENERGY: 437200 1725.3709 3347.7421 3512.8381 689.5990 -35.6846 -1090.7349 0.0000 25203.6173 4857.0719 38209.8199 296.6970 33352.7480 38245.7893 296.3666 PRESSURE: 437300 0 0 0 0 0 0 0 0 0 GPRESSURE: 437300 0 0 0 0 0 0 0 0 0 PRESSAVG: 437300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437300 0 0 0 0 0 0 0 0 0 ENERGY: 437300 1719.8451 3359.1027 3470.0252 721.7955 -35.7778 -1075.4467 0.0000 25206.5118 4830.1786 38196.2343 295.0542 33366.0557 38226.3240 296.8942 PRESSURE: 437400 0 0 0 0 0 0 0 0 0 GPRESSURE: 437400 0 0 0 0 0 0 0 0 0 PRESSAVG: 437400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437400 0 0 0 0 0 0 0 0 0 ENERGY: 437400 1804.1314 3305.4344 3463.9786 713.2826 -35.7118 -1134.1415 0.0000 25215.1365 4875.8932 38208.0033 297.8467 33332.1101 38244.3029 298.2110 PRESSURE: 437500 0 0 0 0 0 0 0 0 0 GPRESSURE: 437500 0 0 0 0 0 0 0 0 0 PRESSAVG: 437500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437500 0 0 0 0 0 0 0 0 0 ENERGY: 437500 1769.1549 3297.7540 3482.1746 697.4942 -35.4590 -1121.5088 0.0000 25199.2986 4933.3123 38222.2206 301.3542 33288.9084 38262.3281 297.7769 PRESSURE: 437600 0 0 0 0 0 0 0 0 0 GPRESSURE: 437600 0 0 0 0 0 0 0 0 0 PRESSAVG: 437600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437600 0 0 0 0 0 0 0 0 0 ENERGY: 437600 1744.7709 3349.6734 3507.6700 721.2498 -34.9935 -1109.5619 0.0000 25187.9041 4798.9262 38165.6391 293.1451 33366.7129 38204.0114 298.0379 PRESSURE: 437700 0 0 0 0 0 0 0 0 0 GPRESSURE: 437700 0 0 0 0 0 0 0 0 0 PRESSAVG: 437700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437700 0 0 0 0 0 0 0 0 0 ENERGY: 437700 1742.9190 3279.7383 3453.9545 722.8134 -35.1582 -1087.3915 0.0000 25192.5222 4963.8213 38233.2190 303.2178 33269.3976 38272.8788 297.3070 PRESSURE: 437800 0 0 0 0 0 0 0 0 0 GPRESSURE: 437800 0 0 0 0 0 0 0 0 0 PRESSAVG: 437800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437800 0 0 0 0 0 0 0 0 0 ENERGY: 437800 1719.1261 3369.1103 3482.7872 717.0816 -35.7727 -1081.5884 0.0000 25186.5578 4847.7367 38205.0385 296.1267 33357.3018 38242.4598 299.1132 PRESSURE: 437900 0 0 0 0 0 0 0 0 0 GPRESSURE: 437900 0 0 0 0 0 0 0 0 0 PRESSAVG: 437900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 437900 0 0 0 0 0 0 0 0 0 ENERGY: 437900 1762.8208 3303.3291 3487.2411 734.0600 -36.9588 -1117.4237 0.0000 25186.2110 4855.9302 38175.2098 296.6272 33319.2796 38218.3636 297.0273 PRESSURE: 438000 0 0 0 0 0 0 0 0 0 GPRESSURE: 438000 0 0 0 0 0 0 0 0 0 PRESSAVG: 438000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438000 0 0 0 0 0 0 0 0 0 TIMING: 438000 CPU: 5645.33, 0.0128942/step Wall: 5686.62, 0.0129803/step, 0.230761 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 438000 1759.7880 3403.6011 3469.6162 723.5031 -35.6505 -1127.9554 0.0000 25181.9647 4827.2377 38202.1048 294.8745 33374.8671 38241.8737 297.6335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 438000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 438000 WRITING COORDINATES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 438100 0 0 0 0 0 0 0 0 0 GPRESSURE: 438100 0 0 0 0 0 0 0 0 0 PRESSAVG: 438100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438100 0 0 0 0 0 0 0 0 0 ENERGY: 438100 1769.8904 3340.2046 3484.6022 699.9580 -36.6723 -1058.4197 0.0000 25186.1909 4851.5492 38237.3033 296.3596 33385.7541 38278.8587 298.9120 PRESSURE: 438200 0 0 0 0 0 0 0 0 0 GPRESSURE: 438200 0 0 0 0 0 0 0 0 0 PRESSAVG: 438200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438200 0 0 0 0 0 0 0 0 0 ENERGY: 438200 1736.8618 3338.5455 3518.0635 705.1453 -36.9062 -1106.7062 0.0000 25185.2496 4909.6063 38249.8596 299.9061 33340.2532 38288.9340 299.2673 PRESSURE: 438300 0 0 0 0 0 0 0 0 0 GPRESSURE: 438300 0 0 0 0 0 0 0 0 0 PRESSAVG: 438300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438300 0 0 0 0 0 0 0 0 0 ENERGY: 438300 1725.8609 3323.4341 3494.5074 738.3188 -38.7460 -1070.1758 0.0000 25195.4865 4885.7327 38254.4186 298.4477 33368.6859 38298.1492 300.3865 PRESSURE: 438400 0 0 0 0 0 0 0 0 0 GPRESSURE: 438400 0 0 0 0 0 0 0 0 0 PRESSAVG: 438400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438400 0 0 0 0 0 0 0 0 0 ENERGY: 438400 1739.0059 3242.7060 3507.8572 718.4706 -37.1752 -1116.0992 0.0000 25197.0853 4936.2276 38188.0782 301.5323 33251.8506 38224.3783 298.2592 PRESSURE: 438500 0 0 0 0 0 0 0 0 0 GPRESSURE: 438500 0 0 0 0 0 0 0 0 0 PRESSAVG: 438500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438500 0 0 0 0 0 0 0 0 0 ENERGY: 438500 1713.8224 3323.9063 3487.0499 705.0789 -36.7291 -1115.0514 0.0000 25175.8135 4896.7731 38150.6636 299.1222 33253.8906 38188.2372 297.4344 PRESSURE: 438600 0 0 0 0 0 0 0 0 0 GPRESSURE: 438600 0 0 0 0 0 0 0 0 0 PRESSAVG: 438600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438600 0 0 0 0 0 0 0 0 0 ENERGY: 438600 1739.8848 3313.4391 3502.3528 689.6676 -36.5268 -1110.8039 0.0000 25179.1523 4854.0239 38131.1898 296.5108 33277.1659 38168.5752 297.1012 PRESSURE: 438700 0 0 0 0 0 0 0 0 0 GPRESSURE: 438700 0 0 0 0 0 0 0 0 0 PRESSAVG: 438700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438700 0 0 0 0 0 0 0 0 0 ENERGY: 438700 1749.3427 3291.0465 3524.7569 717.3300 -36.3773 -1073.0406 0.0000 25169.6231 4792.2499 38134.9312 292.7373 33342.6813 38173.3119 295.8090 PRESSURE: 438800 0 0 0 0 0 0 0 0 0 GPRESSURE: 438800 0 0 0 0 0 0 0 0 0 PRESSAVG: 438800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438800 0 0 0 0 0 0 0 0 0 ENERGY: 438800 1730.4258 3309.7254 3472.4672 692.3340 -36.2902 -1079.4227 0.0000 25181.6682 4901.2288 38172.1364 299.3943 33270.9076 38216.5774 296.0947 PRESSURE: 438900 0 0 0 0 0 0 0 0 0 GPRESSURE: 438900 0 0 0 0 0 0 0 0 0 PRESSAVG: 438900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 438900 0 0 0 0 0 0 0 0 0 ENERGY: 438900 1761.7533 3300.4568 3485.1602 710.8453 -36.8699 -1119.3454 0.0000 25207.1433 4862.0351 38171.1788 297.0002 33309.1436 38209.9358 296.7449 PRESSURE: 439000 0 0 0 0 0 0 0 0 0 GPRESSURE: 439000 0 0 0 0 0 0 0 0 0 PRESSAVG: 439000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439000 0 0 0 0 0 0 0 0 0 TIMING: 439000 CPU: 5658.25, 0.0129174/step Wall: 5699.62, 0.013002/step, 0.227535 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 439000 1785.3026 3270.3612 3464.7307 724.0076 -36.5245 -1121.3531 0.0000 25197.2206 4860.8240 38144.5691 296.9262 33283.7451 38186.8225 297.9795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 439000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 439000 WRITING COORDINATES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 439100 0 0 0 0 0 0 0 0 0 GPRESSURE: 439100 0 0 0 0 0 0 0 0 0 PRESSAVG: 439100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439100 0 0 0 0 0 0 0 0 0 ENERGY: 439100 1760.0099 3296.1012 3476.1145 746.6282 -36.8926 -1055.7861 0.0000 25187.8241 4873.5720 38247.5712 297.7049 33373.9992 38286.7814 297.0550 PRESSURE: 439200 0 0 0 0 0 0 0 0 0 GPRESSURE: 439200 0 0 0 0 0 0 0 0 0 PRESSAVG: 439200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439200 0 0 0 0 0 0 0 0 0 ENERGY: 439200 1772.4124 3254.6181 3474.4534 716.8031 -35.9578 -1107.6501 0.0000 25204.9354 4981.7148 38261.3294 304.3109 33279.6146 38300.9409 300.2949 PRESSURE: 439300 0 0 0 0 0 0 0 0 0 GPRESSURE: 439300 0 0 0 0 0 0 0 0 0 PRESSAVG: 439300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439300 0 0 0 0 0 0 0 0 0 ENERGY: 439300 1768.7257 3255.6835 3466.8604 696.8303 -36.6997 -1062.1059 0.0000 25193.4555 4926.7301 38209.4798 300.9521 33282.7497 38249.0526 298.8206 PRESSURE: 439400 0 0 0 0 0 0 0 0 0 GPRESSURE: 439400 0 0 0 0 0 0 0 0 0 PRESSAVG: 439400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439400 0 0 0 0 0 0 0 0 0 ENERGY: 439400 1766.5473 3352.6822 3470.5978 720.9072 -36.4344 -1086.2524 0.0000 25204.0072 4866.7323 38258.7874 297.2871 33392.0551 38297.9668 297.9550 PRESSURE: 439500 0 0 0 0 0 0 0 0 0 GPRESSURE: 439500 0 0 0 0 0 0 0 0 0 PRESSAVG: 439500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439500 0 0 0 0 0 0 0 0 0 ENERGY: 439500 1790.8188 3309.4135 3512.4936 725.7936 -36.1225 -1090.1130 0.0000 25198.7120 4783.4041 38194.4001 292.1969 33410.9960 38234.8115 298.6408 PRESSURE: 439600 0 0 0 0 0 0 0 0 0 GPRESSURE: 439600 0 0 0 0 0 0 0 0 0 PRESSAVG: 439600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439600 0 0 0 0 0 0 0 0 0 ENERGY: 439600 1757.0954 3290.6100 3461.6766 719.4173 -35.1289 -1081.0855 0.0000 25201.2458 4932.5018 38246.3325 301.3047 33313.8307 38288.0485 297.5811 PRESSURE: 439700 0 0 0 0 0 0 0 0 0 GPRESSURE: 439700 0 0 0 0 0 0 0 0 0 PRESSAVG: 439700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439700 0 0 0 0 0 0 0 0 0 ENERGY: 439700 1825.9427 3295.6869 3507.8605 702.7384 -34.7608 -1119.7423 0.0000 25226.1757 4884.5955 38288.4966 298.3783 33403.9011 38329.0869 300.3919 PRESSURE: 439800 0 0 0 0 0 0 0 0 0 GPRESSURE: 439800 0 0 0 0 0 0 0 0 0 PRESSAVG: 439800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439800 0 0 0 0 0 0 0 0 0 ENERGY: 439800 1814.5224 3321.8943 3473.3680 720.7947 -35.7094 -1118.1677 0.0000 25213.3040 4930.9570 38320.9634 301.2103 33390.0064 38360.7694 299.6490 PRESSURE: 439900 0 0 0 0 0 0 0 0 0 GPRESSURE: 439900 0 0 0 0 0 0 0 0 0 PRESSAVG: 439900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 439900 0 0 0 0 0 0 0 0 0 ENERGY: 439900 1849.0090 3312.2610 3483.6880 720.0110 -36.1452 -1087.5881 0.0000 25204.9475 4855.1938 38301.3770 296.5823 33446.1832 38334.8988 299.3743 PRESSURE: 440000 0 0 0 0 0 0 0 0 0 GPRESSURE: 440000 0 0 0 0 0 0 0 0 0 PRESSAVG: 440000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440000 0 0 0 0 0 0 0 0 0 TIMING: 440000 CPU: 5671.13, 0.0128848/step Wall: 5712.6, 0.0129771/step, 0.223494 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 440000 1776.9007 3328.7596 3489.9347 706.5385 -35.6125 -1097.4390 0.0000 25206.9992 4947.5006 38323.5818 302.2209 33376.0812 38369.8089 301.5209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 440100 0 0 0 0 0 0 0 0 0 GPRESSURE: 440100 0 0 0 0 0 0 0 0 0 PRESSAVG: 440100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440100 0 0 0 0 0 0 0 0 0 ENERGY: 440100 1830.8395 3335.0089 3486.4671 689.7620 -37.4210 -1126.1464 0.0000 25212.9978 4848.0738 38239.5818 296.1473 33391.5080 38276.6138 300.9827 PRESSURE: 440200 0 0 0 0 0 0 0 0 0 GPRESSURE: 440200 0 0 0 0 0 0 0 0 0 PRESSAVG: 440200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440200 0 0 0 0 0 0 0 0 0 ENERGY: 440200 1807.6641 3283.5329 3469.4539 715.3105 -34.7141 -1088.0917 0.0000 25200.9150 4920.3373 38274.4079 300.5616 33354.0705 38318.6273 298.0723 LDB: ============= START OF LOAD BALANCING ============== 5716.57 LDB: ============== END OF LOAD BALANCING =============== 5716.57 LDB: =============== DONE WITH MIGRATION ================ 5716.57 PRESSURE: 440300 0 0 0 0 0 0 0 0 0 GPRESSURE: 440300 0 0 0 0 0 0 0 0 0 PRESSAVG: 440300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440300 0 0 0 0 0 0 0 0 0 ENERGY: 440300 1742.9048 3327.3283 3484.7280 711.2622 -35.3556 -1067.5693 0.0000 25186.5310 5013.3535 38363.1829 306.2435 33349.8294 38406.6390 301.2281 LDB: ============= START OF LOAD BALANCING ============== 5717.89 LDB: ============== END OF LOAD BALANCING =============== 5717.89 LDB: =============== DONE WITH MIGRATION ================ 5717.89 PRESSURE: 440400 0 0 0 0 0 0 0 0 0 GPRESSURE: 440400 0 0 0 0 0 0 0 0 0 PRESSAVG: 440400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440400 0 0 0 0 0 0 0 0 0 ENERGY: 440400 1777.7452 3429.9099 3506.1299 690.4546 -35.2993 -1134.6804 0.0000 25200.5976 4915.2959 38350.1534 300.2536 33434.8575 38389.2389 302.1410 PRESSURE: 440500 0 0 0 0 0 0 0 0 0 GPRESSURE: 440500 0 0 0 0 0 0 0 0 0 PRESSAVG: 440500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440500 0 0 0 0 0 0 0 0 0 ENERGY: 440500 1786.9492 3362.0717 3476.6295 708.1202 -36.8821 -1091.8178 0.0000 25210.0622 4920.5158 38335.6488 300.5725 33415.1329 38374.6506 301.1545 PRESSURE: 440600 0 0 0 0 0 0 0 0 0 GPRESSURE: 440600 0 0 0 0 0 0 0 0 0 PRESSAVG: 440600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440600 0 0 0 0 0 0 0 0 0 ENERGY: 440600 1784.6120 3317.6163 3484.7559 737.1794 -36.5696 -1148.2568 0.0000 25211.0084 4914.4888 38264.8344 300.2043 33350.3457 38308.5008 300.5304 PRESSURE: 440700 0 0 0 0 0 0 0 0 0 GPRESSURE: 440700 0 0 0 0 0 0 0 0 0 PRESSAVG: 440700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440700 0 0 0 0 0 0 0 0 0 ENERGY: 440700 1739.2328 3372.9946 3501.0906 682.7390 -37.9480 -1116.2481 0.0000 25183.1637 4895.4682 38220.4929 299.0424 33325.0246 38259.5640 298.6877 PRESSURE: 440800 0 0 0 0 0 0 0 0 0 GPRESSURE: 440800 0 0 0 0 0 0 0 0 0 PRESSAVG: 440800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440800 0 0 0 0 0 0 0 0 0 ENERGY: 440800 1776.8075 3292.2725 3520.4153 727.9627 -35.1998 -1132.6352 0.0000 25193.5876 4941.9462 38285.1568 301.8816 33343.2106 38329.2563 299.1449 PRESSURE: 440900 0 0 0 0 0 0 0 0 0 GPRESSURE: 440900 0 0 0 0 0 0 0 0 0 PRESSAVG: 440900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440900 0 0 0 0 0 0 0 0 0 ENERGY: 440900 1788.0239 3297.4807 3494.0287 706.1977 -35.6556 -1109.0294 0.0000 25199.0320 4871.1188 38211.1968 297.5550 33340.0779 38246.6814 300.2954 PRESSURE: 441000 0 0 0 0 0 0 0 0 0 GPRESSURE: 441000 0 0 0 0 0 0 0 0 0 PRESSAVG: 441000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441000 0 0 0 0 0 0 0 0 0 TIMING: 441000 CPU: 5684.06, 0.012923/step Wall: 5725.6, 0.013005/step, 0.220363 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 441000 1763.1574 3316.4940 3526.7595 714.6421 -35.0950 -1125.9771 0.0000 25204.1424 4861.3580 38225.4812 296.9588 33364.1232 38262.1719 297.5665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 441000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 441000 WRITING COORDINATES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 441100 0 0 0 0 0 0 0 0 0 GPRESSURE: 441100 0 0 0 0 0 0 0 0 0 PRESSAVG: 441100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441100 0 0 0 0 0 0 0 0 0 ENERGY: 441100 1837.4265 3300.5761 3474.3421 708.2126 -34.7044 -1124.1598 0.0000 25189.1257 4856.0631 38206.8820 296.6354 33350.8189 38240.7764 297.9528 PRESSURE: 441200 0 0 0 0 0 0 0 0 0 GPRESSURE: 441200 0 0 0 0 0 0 0 0 0 PRESSAVG: 441200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441200 0 0 0 0 0 0 0 0 0 ENERGY: 441200 1820.8529 3286.3598 3440.6773 707.9343 -33.6944 -1096.9813 0.0000 25195.6995 4874.8758 38195.7238 297.7845 33320.8480 38234.9329 299.3724 PRESSURE: 441300 0 0 0 0 0 0 0 0 0 GPRESSURE: 441300 0 0 0 0 0 0 0 0 0 PRESSAVG: 441300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441300 0 0 0 0 0 0 0 0 0 ENERGY: 441300 1776.0775 3274.8665 3488.6914 707.4741 -33.7453 -1093.6405 0.0000 25202.7595 4934.9612 38257.4443 301.4549 33322.4831 38296.9314 298.1044 PRESSURE: 441400 0 0 0 0 0 0 0 0 0 GPRESSURE: 441400 0 0 0 0 0 0 0 0 0 PRESSAVG: 441400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441400 0 0 0 0 0 0 0 0 0 ENERGY: 441400 1762.3564 3336.9368 3503.1687 713.5513 -33.4283 -1091.2599 0.0000 25212.6559 4937.0280 38341.0091 301.5811 33403.9811 38384.6704 300.5117 PRESSURE: 441500 0 0 0 0 0 0 0 0 0 GPRESSURE: 441500 0 0 0 0 0 0 0 0 0 PRESSAVG: 441500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441500 0 0 0 0 0 0 0 0 0 ENERGY: 441500 1814.3242 3314.6204 3479.4689 720.9056 -34.5085 -1055.9675 0.0000 25195.9632 4896.2945 38331.1007 299.0929 33434.8062 38371.2493 302.9818 PRESSURE: 441600 0 0 0 0 0 0 0 0 0 GPRESSURE: 441600 0 0 0 0 0 0 0 0 0 PRESSAVG: 441600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441600 0 0 0 0 0 0 0 0 0 ENERGY: 441600 1765.3370 3327.1371 3489.3594 715.5974 -34.8151 -1072.6457 0.0000 25190.4208 4978.0839 38358.4748 304.0891 33380.3910 38400.1373 301.8839 PRESSURE: 441700 0 0 0 0 0 0 0 0 0 GPRESSURE: 441700 0 0 0 0 0 0 0 0 0 PRESSAVG: 441700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441700 0 0 0 0 0 0 0 0 0 ENERGY: 441700 1729.6721 3436.3839 3491.8575 692.7770 -35.1510 -1094.4094 0.0000 25213.6088 4938.1923 38372.9313 301.6523 33434.7390 38411.4816 301.7023 PRESSURE: 441800 0 0 0 0 0 0 0 0 0 GPRESSURE: 441800 0 0 0 0 0 0 0 0 0 PRESSAVG: 441800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441800 0 0 0 0 0 0 0 0 0 ENERGY: 441800 1802.0986 3255.0241 3489.5226 727.6425 -35.2446 -1107.7205 0.0000 25216.3927 5021.2077 38368.9231 306.7233 33347.7154 38413.2088 302.8582 PRESSURE: 441900 0 0 0 0 0 0 0 0 0 GPRESSURE: 441900 0 0 0 0 0 0 0 0 0 PRESSAVG: 441900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 441900 0 0 0 0 0 0 0 0 0 ENERGY: 441900 1788.1906 3363.2220 3471.2773 696.5164 -35.6995 -1141.0905 0.0000 25217.2981 4972.3808 38332.0951 303.7407 33359.7144 38379.0021 301.9854 PRESSURE: 442000 0 0 0 0 0 0 0 0 0 GPRESSURE: 442000 0 0 0 0 0 0 0 0 0 PRESSAVG: 442000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442000 0 0 0 0 0 0 0 0 0 TIMING: 442000 CPU: 5696.92, 0.0128639/step Wall: 5738.55, 0.0129457/step, 0.215762 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 442000 1796.1938 3255.3627 3474.2602 707.4183 -36.0321 -1053.4809 0.0000 25205.7828 4952.5679 38302.0728 302.5304 33349.5049 38340.3124 300.3944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 442000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 442000 WRITING COORDINATES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 442100 0 0 0 0 0 0 0 0 0 GPRESSURE: 442100 0 0 0 0 0 0 0 0 0 PRESSAVG: 442100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442100 0 0 0 0 0 0 0 0 0 ENERGY: 442100 1756.1313 3315.6994 3479.4558 711.2242 -35.2756 -1090.1492 0.0000 25208.1353 4912.5740 38257.7952 300.0874 33345.2212 38300.8833 299.0054 PRESSURE: 442200 0 0 0 0 0 0 0 0 0 GPRESSURE: 442200 0 0 0 0 0 0 0 0 0 PRESSAVG: 442200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442200 0 0 0 0 0 0 0 0 0 ENERGY: 442200 1781.5584 3351.2381 3483.9153 734.0674 -35.4717 -1128.2084 0.0000 25209.6170 4937.5909 38334.3071 301.6155 33396.7162 38371.7083 299.9401 PRESSURE: 442300 0 0 0 0 0 0 0 0 0 GPRESSURE: 442300 0 0 0 0 0 0 0 0 0 PRESSAVG: 442300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442300 0 0 0 0 0 0 0 0 0 ENERGY: 442300 1830.2051 3310.2832 3447.4460 703.8210 -34.9778 -1142.2261 0.0000 25220.3205 4988.7885 38323.6603 304.7430 33334.8718 38360.9163 301.9641 PRESSURE: 442400 0 0 0 0 0 0 0 0 0 GPRESSURE: 442400 0 0 0 0 0 0 0 0 0 PRESSAVG: 442400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442400 0 0 0 0 0 0 0 0 0 ENERGY: 442400 1796.1167 3363.6972 3445.2507 752.2491 -35.9801 -1115.7610 0.0000 25200.0748 4917.4079 38323.0554 300.3826 33405.6474 38364.6429 300.8060 PRESSURE: 442500 0 0 0 0 0 0 0 0 0 GPRESSURE: 442500 0 0 0 0 0 0 0 0 0 PRESSAVG: 442500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442500 0 0 0 0 0 0 0 0 0 ENERGY: 442500 1820.0352 3373.0732 3475.3278 685.4717 -35.8433 -1093.1395 0.0000 25200.0225 4952.6739 38377.6214 302.5369 33424.9475 38418.5273 300.5733 PRESSURE: 442600 0 0 0 0 0 0 0 0 0 GPRESSURE: 442600 0 0 0 0 0 0 0 0 0 PRESSAVG: 442600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442600 0 0 0 0 0 0 0 0 0 ENERGY: 442600 1726.7779 3362.5732 3492.7563 693.3325 -34.6031 -1079.0870 0.0000 25213.4517 4977.9999 38353.2013 304.0839 33375.2015 38394.0739 304.2711 PRESSURE: 442700 0 0 0 0 0 0 0 0 0 GPRESSURE: 442700 0 0 0 0 0 0 0 0 0 PRESSAVG: 442700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442700 0 0 0 0 0 0 0 0 0 ENERGY: 442700 1762.6296 3308.8633 3497.6103 744.0942 -34.1713 -1100.1184 0.0000 25221.3681 5002.9408 38403.2167 305.6075 33400.2759 38444.2745 302.7053 PRESSURE: 442800 0 0 0 0 0 0 0 0 0 GPRESSURE: 442800 0 0 0 0 0 0 0 0 0 PRESSAVG: 442800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442800 0 0 0 0 0 0 0 0 0 ENERGY: 442800 1752.1248 3421.7876 3485.0199 686.6362 -34.9083 -1149.3100 0.0000 25236.8919 4936.2533 38334.4954 301.5338 33398.2421 38374.7270 302.4074 PRESSURE: 442900 0 0 0 0 0 0 0 0 0 GPRESSURE: 442900 0 0 0 0 0 0 0 0 0 PRESSAVG: 442900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 442900 0 0 0 0 0 0 0 0 0 ENERGY: 442900 1776.3791 3304.3112 3508.9224 735.7115 -34.7177 -1095.8695 0.0000 25223.1108 4900.1730 38318.0210 299.3298 33417.8479 38357.7520 302.3141 PRESSURE: 443000 0 0 0 0 0 0 0 0 0 GPRESSURE: 443000 0 0 0 0 0 0 0 0 0 PRESSAVG: 443000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443000 0 0 0 0 0 0 0 0 0 TIMING: 443000 CPU: 5709.78, 0.0128619/step Wall: 5751.49, 0.0129411/step, 0.21209 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 443000 1741.6643 3306.6422 3487.2076 727.0828 -34.6281 -1110.5387 0.0000 25227.6776 4994.0180 38339.1258 305.0624 33345.1077 38380.4685 303.0915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 443000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 443000 WRITING COORDINATES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 443100 0 0 0 0 0 0 0 0 0 GPRESSURE: 443100 0 0 0 0 0 0 0 0 0 PRESSAVG: 443100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443100 0 0 0 0 0 0 0 0 0 ENERGY: 443100 1745.4838 3319.0098 3480.2314 749.2655 -34.8825 -1052.8644 0.0000 25194.8426 4927.1671 38328.2533 300.9788 33401.0861 38368.1686 302.2486 PRESSURE: 443200 0 0 0 0 0 0 0 0 0 GPRESSURE: 443200 0 0 0 0 0 0 0 0 0 PRESSAVG: 443200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443200 0 0 0 0 0 0 0 0 0 ENERGY: 443200 1769.4177 3416.9365 3447.8253 703.9368 -34.6823 -1078.5542 0.0000 25187.9085 4881.2316 38294.0199 298.1728 33412.7883 38336.5259 301.4038 PRESSURE: 443300 0 0 0 0 0 0 0 0 0 GPRESSURE: 443300 0 0 0 0 0 0 0 0 0 PRESSAVG: 443300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443300 0 0 0 0 0 0 0 0 0 ENERGY: 443300 1741.0658 3322.4945 3439.0632 727.9634 -34.5558 -1112.7012 0.0000 25223.6203 4940.1910 38247.1413 301.7744 33306.9503 38289.7246 300.9030 PRESSURE: 443400 0 0 0 0 0 0 0 0 0 GPRESSURE: 443400 0 0 0 0 0 0 0 0 0 PRESSAVG: 443400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443400 0 0 0 0 0 0 0 0 0 ENERGY: 443400 1790.8358 3345.9136 3499.6123 693.2413 -34.3895 -1100.1869 0.0000 25203.5111 4855.1803 38253.7180 296.5814 33398.5377 38291.0023 299.6976 PRESSURE: 443500 0 0 0 0 0 0 0 0 0 GPRESSURE: 443500 0 0 0 0 0 0 0 0 0 PRESSAVG: 443500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443500 0 0 0 0 0 0 0 0 0 ENERGY: 443500 1821.1499 3289.5838 3471.3479 716.5968 -33.8934 -1070.1537 0.0000 25205.9510 4908.9979 38309.5801 299.8689 33400.5822 38346.7410 299.5154 PRESSURE: 443600 0 0 0 0 0 0 0 0 0 GPRESSURE: 443600 0 0 0 0 0 0 0 0 0 PRESSAVG: 443600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443600 0 0 0 0 0 0 0 0 0 ENERGY: 443600 1772.6240 3378.1401 3484.8780 728.1416 -34.6432 -1088.1258 0.0000 25203.5778 4873.9181 38318.5106 297.7260 33444.5926 38357.4935 301.9530 PRESSURE: 443700 0 0 0 0 0 0 0 0 0 GPRESSURE: 443700 0 0 0 0 0 0 0 0 0 PRESSAVG: 443700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443700 0 0 0 0 0 0 0 0 0 ENERGY: 443700 1776.5936 3332.3915 3482.0998 703.2696 -35.7950 -1085.6668 0.0000 25211.2973 4909.9027 38294.0925 299.9242 33384.1898 38331.0452 301.3504 PRESSURE: 443800 0 0 0 0 0 0 0 0 0 GPRESSURE: 443800 0 0 0 0 0 0 0 0 0 PRESSAVG: 443800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443800 0 0 0 0 0 0 0 0 0 ENERGY: 443800 1769.3966 3350.4221 3470.5972 720.4223 -35.9715 -1107.6904 0.0000 25216.2224 4926.0622 38309.4609 300.9113 33383.3987 38349.6148 301.7098 PRESSURE: 443900 0 0 0 0 0 0 0 0 0 GPRESSURE: 443900 0 0 0 0 0 0 0 0 0 PRESSAVG: 443900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 443900 0 0 0 0 0 0 0 0 0 ENERGY: 443900 1760.8438 3359.3329 3492.9532 710.4084 -35.3512 -1109.7486 0.0000 25227.5144 4941.0123 38346.9651 301.8245 33405.9528 38388.3910 302.1592 PRESSURE: 444000 0 0 0 0 0 0 0 0 0 GPRESSURE: 444000 0 0 0 0 0 0 0 0 0 PRESSAVG: 444000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444000 0 0 0 0 0 0 0 0 0 TIMING: 444000 CPU: 5722.65, 0.0128649/step Wall: 5764.44, 0.0129455/step, 0.208566 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 444000 1723.2098 3361.7003 3460.2589 746.5450 -35.0812 -1112.8707 0.0000 25228.6806 5005.7501 38378.1928 305.7791 33372.4427 38417.8950 302.7547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 444000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 444000 WRITING COORDINATES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 444100 0 0 0 0 0 0 0 0 0 GPRESSURE: 444100 0 0 0 0 0 0 0 0 0 PRESSAVG: 444100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444100 0 0 0 0 0 0 0 0 0 ENERGY: 444100 1770.9283 3409.2233 3453.7997 716.2975 -34.1280 -1072.5919 0.0000 25204.9760 4969.1766 38417.6816 303.5450 33448.5050 38464.6719 303.8828 PRESSURE: 444200 0 0 0 0 0 0 0 0 0 GPRESSURE: 444200 0 0 0 0 0 0 0 0 0 PRESSAVG: 444200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444200 0 0 0 0 0 0 0 0 0 ENERGY: 444200 1733.2426 3383.1725 3470.3650 694.2780 -33.9937 -1110.0530 0.0000 25204.3801 5029.7886 38371.1800 307.2475 33341.3914 38413.0052 304.5601 LDB: ============= START OF LOAD BALANCING ============== 5768.4 LDB: ============== END OF LOAD BALANCING =============== 5768.4 LDB: =============== DONE WITH MIGRATION ================ 5768.4 PRESSURE: 444300 0 0 0 0 0 0 0 0 0 GPRESSURE: 444300 0 0 0 0 0 0 0 0 0 PRESSAVG: 444300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444300 0 0 0 0 0 0 0 0 0 ENERGY: 444300 1771.5992 3345.1146 3448.4493 735.4628 -33.1915 -1134.2578 0.0000 25192.2412 4948.5703 38273.9881 302.2862 33325.4178 38314.2529 301.4440 LDB: ============= START OF LOAD BALANCING ============== 5769.72 LDB: ============== END OF LOAD BALANCING =============== 5769.72 LDB: =============== DONE WITH MIGRATION ================ 5769.72 PRESSURE: 444400 0 0 0 0 0 0 0 0 0 GPRESSURE: 444400 0 0 0 0 0 0 0 0 0 PRESSAVG: 444400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444400 0 0 0 0 0 0 0 0 0 ENERGY: 444400 1804.1542 3379.3944 3510.2473 739.3976 -34.3369 -1132.9554 0.0000 25192.0182 4835.7128 38293.6322 295.3923 33457.9194 38335.8168 298.7379 PRESSURE: 444500 0 0 0 0 0 0 0 0 0 GPRESSURE: 444500 0 0 0 0 0 0 0 0 0 PRESSAVG: 444500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444500 0 0 0 0 0 0 0 0 0 ENERGY: 444500 1758.6253 3324.9513 3475.9119 743.1705 -34.5954 -1057.8902 0.0000 25191.3532 4951.0474 38352.5740 302.4375 33401.5266 38392.7576 301.4573 PRESSURE: 444600 0 0 0 0 0 0 0 0 0 GPRESSURE: 444600 0 0 0 0 0 0 0 0 0 PRESSAVG: 444600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444600 0 0 0 0 0 0 0 0 0 ENERGY: 444600 1741.4520 3330.6447 3465.5231 730.0332 -33.6030 -1091.0094 0.0000 25220.3221 4966.2331 38329.5957 303.3652 33363.3626 38371.1018 301.4288 PRESSURE: 444700 0 0 0 0 0 0 0 0 0 GPRESSURE: 444700 0 0 0 0 0 0 0 0 0 PRESSAVG: 444700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444700 0 0 0 0 0 0 0 0 0 ENERGY: 444700 1745.6248 3318.4005 3450.6583 691.0365 -34.6925 -1112.8444 0.0000 25239.0176 4985.6145 38282.8153 304.5491 33297.2008 38323.6086 300.6174 PRESSURE: 444800 0 0 0 0 0 0 0 0 0 GPRESSURE: 444800 0 0 0 0 0 0 0 0 0 PRESSAVG: 444800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444800 0 0 0 0 0 0 0 0 0 ENERGY: 444800 1727.2401 3332.9744 3455.8765 723.2005 -34.0363 -1096.6830 0.0000 25226.5599 4954.8633 38289.9954 302.6706 33335.1321 38329.7437 299.3571 PRESSURE: 444900 0 0 0 0 0 0 0 0 0 GPRESSURE: 444900 0 0 0 0 0 0 0 0 0 PRESSAVG: 444900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 444900 0 0 0 0 0 0 0 0 0 ENERGY: 444900 1804.4111 3310.0316 3489.9758 720.7096 -33.9143 -1114.5847 0.0000 25223.6662 4876.9672 38277.2625 297.9123 33400.2954 38314.0117 299.6353 PRESSURE: 445000 0 0 0 0 0 0 0 0 0 GPRESSURE: 445000 0 0 0 0 0 0 0 0 0 PRESSAVG: 445000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445000 0 0 0 0 0 0 0 0 0 TIMING: 445000 CPU: 5735.54, 0.0128882/step Wall: 5777.4, 0.0129669/step, 0.205309 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 445000 1768.8563 3362.0464 3483.2834 698.3268 -35.7218 -1116.3640 0.0000 25217.6097 4904.1152 38282.1520 299.5707 33378.0367 38324.4908 299.8748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 445100 0 0 0 0 0 0 0 0 0 GPRESSURE: 445100 0 0 0 0 0 0 0 0 0 PRESSAVG: 445100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445100 0 0 0 0 0 0 0 0 0 ENERGY: 445100 1768.7185 3291.9775 3499.5183 703.1529 -35.2178 -1087.0975 0.0000 25199.1129 4913.7073 38253.8722 300.1566 33340.1649 38295.5722 298.6486 PRESSURE: 445200 0 0 0 0 0 0 0 0 0 GPRESSURE: 445200 0 0 0 0 0 0 0 0 0 PRESSAVG: 445200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445200 0 0 0 0 0 0 0 0 0 ENERGY: 445200 1791.7397 3408.4213 3461.9855 692.0845 -34.4747 -1124.2801 0.0000 25209.9507 4859.7821 38265.2091 296.8625 33405.4270 38304.1695 300.4188 PRESSURE: 445300 0 0 0 0 0 0 0 0 0 GPRESSURE: 445300 0 0 0 0 0 0 0 0 0 PRESSAVG: 445300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445300 0 0 0 0 0 0 0 0 0 ENERGY: 445300 1750.0216 3386.8886 3488.1760 723.5191 -33.9572 -1114.8556 0.0000 25212.1872 4890.4747 38302.4546 298.7374 33411.9799 38344.0530 300.7227 PRESSURE: 445400 0 0 0 0 0 0 0 0 0 GPRESSURE: 445400 0 0 0 0 0 0 0 0 0 PRESSAVG: 445400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445400 0 0 0 0 0 0 0 0 0 ENERGY: 445400 1766.3496 3302.9182 3476.3062 714.8341 -34.9023 -1068.2415 0.0000 25209.7989 4967.1013 38334.1644 303.4182 33367.0630 38377.2905 301.7072 PRESSURE: 445500 0 0 0 0 0 0 0 0 0 GPRESSURE: 445500 0 0 0 0 0 0 0 0 0 PRESSAVG: 445500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445500 0 0 0 0 0 0 0 0 0 ENERGY: 445500 1749.8327 3382.6732 3501.3751 742.5160 -35.2412 -1110.0896 0.0000 25206.8318 4920.6346 38358.5325 300.5798 33437.8979 38396.0577 301.2582 PRESSURE: 445600 0 0 0 0 0 0 0 0 0 GPRESSURE: 445600 0 0 0 0 0 0 0 0 0 PRESSAVG: 445600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445600 0 0 0 0 0 0 0 0 0 ENERGY: 445600 1798.4343 3273.1804 3523.3970 742.4552 -36.0255 -1117.5127 0.0000 25205.0942 4912.9333 38301.9563 300.1093 33389.0230 38338.0364 302.0532 PRESSURE: 445700 0 0 0 0 0 0 0 0 0 GPRESSURE: 445700 0 0 0 0 0 0 0 0 0 PRESSAVG: 445700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445700 0 0 0 0 0 0 0 0 0 ENERGY: 445700 1785.3599 3301.0805 3516.9879 743.1516 -34.9121 -1107.7193 0.0000 25206.4274 4907.2394 38317.6154 299.7615 33410.3760 38357.0817 300.7079 PRESSURE: 445800 0 0 0 0 0 0 0 0 0 GPRESSURE: 445800 0 0 0 0 0 0 0 0 0 PRESSAVG: 445800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445800 0 0 0 0 0 0 0 0 0 ENERGY: 445800 1810.5224 3315.8983 3522.3026 736.6290 -33.8591 -1058.3030 0.0000 25198.2824 4856.8210 38348.2936 296.6817 33491.4726 38384.9273 301.1327 PRESSURE: 445900 0 0 0 0 0 0 0 0 0 GPRESSURE: 445900 0 0 0 0 0 0 0 0 0 PRESSAVG: 445900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 445900 0 0 0 0 0 0 0 0 0 ENERGY: 445900 1820.2626 3293.3397 3518.2186 710.3142 -34.3224 -1081.5047 0.0000 25204.4412 4805.9501 38236.6994 293.5742 33430.7493 38276.7723 300.2251 PRESSURE: 446000 0 0 0 0 0 0 0 0 0 GPRESSURE: 446000 0 0 0 0 0 0 0 0 0 PRESSAVG: 446000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446000 0 0 0 0 0 0 0 0 0 TIMING: 446000 CPU: 5748.4, 0.0128656/step Wall: 5790.35, 0.0129455/step, 0.201374 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 446000 1731.6180 3340.7271 3476.6080 731.2700 -34.5028 -1114.7026 0.0000 25212.7856 4879.8255 38223.6288 298.0869 33343.8033 38263.1256 297.7644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 446000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 446000 WRITING COORDINATES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446100 0 0 0 0 0 0 0 0 0 GPRESSURE: 446100 0 0 0 0 0 0 0 0 0 PRESSAVG: 446100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446100 0 0 0 0 0 0 0 0 0 ENERGY: 446100 1738.2683 3248.3440 3462.8724 698.2586 -35.8234 -1059.2980 0.0000 25191.9573 4919.2330 38163.8123 300.4941 33244.5793 38206.1615 297.8835 PRESSURE: 446200 0 0 0 0 0 0 0 0 0 GPRESSURE: 446200 0 0 0 0 0 0 0 0 0 PRESSAVG: 446200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446200 0 0 0 0 0 0 0 0 0 ENERGY: 446200 1730.3939 3355.9512 3445.6676 700.7139 -34.2477 -1069.9912 0.0000 25196.8799 4815.6557 38141.0233 294.1671 33325.3676 38179.8608 296.5654 PRESSURE: 446300 0 0 0 0 0 0 0 0 0 GPRESSURE: 446300 0 0 0 0 0 0 0 0 0 PRESSAVG: 446300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446300 0 0 0 0 0 0 0 0 0 ENERGY: 446300 1789.5861 3274.7559 3448.9131 722.7425 -35.8215 -1139.4146 0.0000 25223.9773 4896.8980 38181.6367 299.1298 33284.7388 38218.3174 297.3388 PRESSURE: 446400 0 0 0 0 0 0 0 0 0 GPRESSURE: 446400 0 0 0 0 0 0 0 0 0 PRESSAVG: 446400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446400 0 0 0 0 0 0 0 0 0 ENERGY: 446400 1759.5884 3314.4318 3488.3075 696.5372 -37.6501 -1100.9751 0.0000 25199.2336 4827.9861 38147.4594 294.9203 33319.4733 38187.6077 297.7540 PRESSURE: 446500 0 0 0 0 0 0 0 0 0 GPRESSURE: 446500 0 0 0 0 0 0 0 0 0 PRESSAVG: 446500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446500 0 0 0 0 0 0 0 0 0 ENERGY: 446500 1742.7962 3327.6626 3448.9446 725.5159 -37.0903 -1129.2163 0.0000 25205.2147 4875.6671 38159.4946 297.8329 33283.8275 38197.4264 297.5127 PRESSURE: 446600 0 0 0 0 0 0 0 0 0 GPRESSURE: 446600 0 0 0 0 0 0 0 0 0 PRESSAVG: 446600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446600 0 0 0 0 0 0 0 0 0 ENERGY: 446600 1767.9425 3289.5022 3480.0900 723.8735 -37.0483 -1112.6124 0.0000 25217.5993 4903.0301 38232.3768 299.5044 33329.3467 38274.1129 298.7343 PRESSURE: 446700 0 0 0 0 0 0 0 0 0 GPRESSURE: 446700 0 0 0 0 0 0 0 0 0 PRESSAVG: 446700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446700 0 0 0 0 0 0 0 0 0 ENERGY: 446700 1782.0135 3313.2762 3472.4902 743.1147 -37.4984 -1094.4749 0.0000 25198.6889 4911.9765 38289.5867 300.0509 33377.6102 38330.9905 300.0004 PRESSURE: 446800 0 0 0 0 0 0 0 0 0 GPRESSURE: 446800 0 0 0 0 0 0 0 0 0 PRESSAVG: 446800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446800 0 0 0 0 0 0 0 0 0 ENERGY: 446800 1768.5025 3324.9348 3477.6741 742.0360 -36.4981 -1086.5907 0.0000 25177.8342 4850.4477 38218.3405 296.2923 33367.8928 38253.9037 300.6694 PRESSURE: 446900 0 0 0 0 0 0 0 0 0 GPRESSURE: 446900 0 0 0 0 0 0 0 0 0 PRESSAVG: 446900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 446900 0 0 0 0 0 0 0 0 0 ENERGY: 446900 1763.1023 3258.4847 3477.1855 743.2107 -35.7900 -1114.4849 0.0000 25214.7693 4932.5484 38239.0259 301.3075 33306.4775 38282.2820 299.3839 PRESSURE: 447000 0 0 0 0 0 0 0 0 0 GPRESSURE: 447000 0 0 0 0 0 0 0 0 0 PRESSAVG: 447000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447000 0 0 0 0 0 0 0 0 0 TIMING: 447000 CPU: 5761.29, 0.0128875/step Wall: 5803.32, 0.0129664/step, 0.198098 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 447000 1744.9133 3276.4053 3496.0280 713.1506 -35.8713 -1084.7346 0.0000 25217.6399 4905.5515 38233.0827 299.6584 33327.5312 38273.3706 298.1902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 447000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 447000 WRITING COORDINATES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 447100 0 0 0 0 0 0 0 0 0 GPRESSURE: 447100 0 0 0 0 0 0 0 0 0 PRESSAVG: 447100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447100 0 0 0 0 0 0 0 0 0 ENERGY: 447100 1758.1590 3338.8347 3459.7654 731.4017 -37.3599 -1113.9163 0.0000 25219.6568 4972.3411 38328.8824 303.7383 33356.5413 38372.0606 301.4288 PRESSURE: 447200 0 0 0 0 0 0 0 0 0 GPRESSURE: 447200 0 0 0 0 0 0 0 0 0 PRESSAVG: 447200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447200 0 0 0 0 0 0 0 0 0 ENERGY: 447200 1715.8929 3373.3516 3482.6956 702.6334 -36.7749 -1140.7999 0.0000 25209.5171 4958.7750 38265.2907 302.9096 33306.5157 38312.1727 299.9676 PRESSURE: 447300 0 0 0 0 0 0 0 0 0 GPRESSURE: 447300 0 0 0 0 0 0 0 0 0 PRESSAVG: 447300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447300 0 0 0 0 0 0 0 0 0 ENERGY: 447300 1715.0645 3366.0046 3491.1886 729.1261 -35.6041 -1075.5685 0.0000 25198.1569 4891.7623 38280.1304 298.8161 33388.3680 38321.7109 300.2977 PRESSURE: 447400 0 0 0 0 0 0 0 0 0 GPRESSURE: 447400 0 0 0 0 0 0 0 0 0 PRESSAVG: 447400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447400 0 0 0 0 0 0 0 0 0 ENERGY: 447400 1754.4666 3348.6381 3457.6764 711.4770 -35.6685 -1086.3689 0.0000 25186.2742 4921.7518 38258.2468 300.6480 33336.4950 38302.2854 300.3483 PRESSURE: 447500 0 0 0 0 0 0 0 0 0 GPRESSURE: 447500 0 0 0 0 0 0 0 0 0 PRESSAVG: 447500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447500 0 0 0 0 0 0 0 0 0 ENERGY: 447500 1784.3864 3323.5397 3475.9388 708.5648 -36.2694 -1095.4295 0.0000 25213.3687 4902.7530 38276.8525 299.4874 33374.0995 38320.3668 300.4135 PRESSURE: 447600 0 0 0 0 0 0 0 0 0 GPRESSURE: 447600 0 0 0 0 0 0 0 0 0 PRESSAVG: 447600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447600 0 0 0 0 0 0 0 0 0 ENERGY: 447600 1788.1391 3337.9628 3467.7418 724.3523 -35.6714 -1092.9790 0.0000 25220.7932 4930.0155 38340.3543 301.1528 33410.3388 38379.0362 300.4952 PRESSURE: 447700 0 0 0 0 0 0 0 0 0 GPRESSURE: 447700 0 0 0 0 0 0 0 0 0 PRESSAVG: 447700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447700 0 0 0 0 0 0 0 0 0 ENERGY: 447700 1832.7000 3352.5755 3452.3211 732.3002 -35.3817 -1080.7845 0.0000 25215.2024 4895.5215 38364.4544 299.0457 33468.9330 38402.4676 303.0142 PRESSURE: 447800 0 0 0 0 0 0 0 0 0 GPRESSURE: 447800 0 0 0 0 0 0 0 0 0 PRESSAVG: 447800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447800 0 0 0 0 0 0 0 0 0 ENERGY: 447800 1809.7448 3353.7537 3486.3131 706.1958 -34.7380 -1059.7651 0.0000 25210.3739 4881.7179 38353.5961 298.2025 33471.8782 38391.0990 301.0117 PRESSURE: 447900 0 0 0 0 0 0 0 0 0 GPRESSURE: 447900 0 0 0 0 0 0 0 0 0 PRESSAVG: 447900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 447900 0 0 0 0 0 0 0 0 0 ENERGY: 447900 1781.8103 3398.0010 3497.6823 705.3764 -34.9646 -1166.0086 0.0000 25236.1815 4954.3204 38372.3988 302.6375 33418.0784 38411.8535 302.4044 PRESSURE: 448000 0 0 0 0 0 0 0 0 0 GPRESSURE: 448000 0 0 0 0 0 0 0 0 0 PRESSAVG: 448000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448000 0 0 0 0 0 0 0 0 0 TIMING: 448000 CPU: 5774.18, 0.0128886/step Wall: 5816.28, 0.0129682/step, 0.194523 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 448000 1770.4760 3420.5642 3426.2121 696.5971 -35.1655 -1129.3603 0.0000 25230.6905 4889.9031 38269.9172 298.7025 33380.0141 38310.1834 301.4548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 448000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 448000 WRITING COORDINATES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 448100 0 0 0 0 0 0 0 0 0 GPRESSURE: 448100 0 0 0 0 0 0 0 0 0 PRESSAVG: 448100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448100 0 0 0 0 0 0 0 0 0 ENERGY: 448100 1756.3026 3333.1155 3463.7819 732.7917 -34.5788 -1111.3834 0.0000 25206.3330 4907.5704 38253.9329 299.7817 33346.3625 38294.3704 299.0909 PRESSURE: 448200 0 0 0 0 0 0 0 0 0 GPRESSURE: 448200 0 0 0 0 0 0 0 0 0 PRESSAVG: 448200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448200 0 0 0 0 0 0 0 0 0 ENERGY: 448200 1777.4044 3318.1779 3454.3085 711.1507 -35.2530 -1066.5670 0.0000 25204.3061 4822.5155 38186.0431 294.5861 33363.5275 38223.8983 298.2001 LDB: ============= START OF LOAD BALANCING ============== 5820.25 LDB: ============== END OF LOAD BALANCING =============== 5820.25 LDB: =============== DONE WITH MIGRATION ================ 5820.25 PRESSURE: 448300 0 0 0 0 0 0 0 0 0 GPRESSURE: 448300 0 0 0 0 0 0 0 0 0 PRESSAVG: 448300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448300 0 0 0 0 0 0 0 0 0 ENERGY: 448300 1692.2065 3318.6756 3468.2538 739.7862 -35.2201 -1113.6176 0.0000 25202.9073 4881.6788 38154.6706 298.2001 33272.9917 38192.7275 297.5441 LDB: ============= START OF LOAD BALANCING ============== 5821.57 LDB: ============== END OF LOAD BALANCING =============== 5821.57 LDB: =============== DONE WITH MIGRATION ================ 5821.57 PRESSURE: 448400 0 0 0 0 0 0 0 0 0 GPRESSURE: 448400 0 0 0 0 0 0 0 0 0 PRESSAVG: 448400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448400 0 0 0 0 0 0 0 0 0 ENERGY: 448400 1767.3429 3286.9066 3462.7450 728.4358 -34.4999 -1086.5010 0.0000 25213.2666 4859.5324 38197.2285 296.8473 33337.6961 38232.9755 297.5308 PRESSURE: 448500 0 0 0 0 0 0 0 0 0 GPRESSURE: 448500 0 0 0 0 0 0 0 0 0 PRESSAVG: 448500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448500 0 0 0 0 0 0 0 0 0 ENERGY: 448500 1783.7853 3275.9454 3483.1528 707.3778 -35.3703 -1101.5602 0.0000 25220.2116 4889.0887 38222.6311 298.6527 33333.5425 38265.3578 298.1847 PRESSURE: 448600 0 0 0 0 0 0 0 0 0 GPRESSURE: 448600 0 0 0 0 0 0 0 0 0 PRESSAVG: 448600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448600 0 0 0 0 0 0 0 0 0 ENERGY: 448600 1769.1565 3319.8667 3494.4318 710.0244 -35.3781 -1067.9028 0.0000 25213.6278 4859.6015 38263.4279 296.8515 33403.8263 38303.5495 298.4259 PRESSURE: 448700 0 0 0 0 0 0 0 0 0 GPRESSURE: 448700 0 0 0 0 0 0 0 0 0 PRESSAVG: 448700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448700 0 0 0 0 0 0 0 0 0 ENERGY: 448700 1743.5011 3370.0467 3477.4141 714.6937 -34.6198 -1130.9370 0.0000 25220.3747 4980.5289 38341.0024 304.2384 33360.4734 38380.6929 302.0771 PRESSURE: 448800 0 0 0 0 0 0 0 0 0 GPRESSURE: 448800 0 0 0 0 0 0 0 0 0 PRESSAVG: 448800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448800 0 0 0 0 0 0 0 0 0 ENERGY: 448800 1765.8297 3383.1464 3472.4788 697.6362 -35.3441 -1129.0163 0.0000 25225.7764 4908.7051 38289.2122 299.8510 33380.5071 38327.0576 301.3042 PRESSURE: 448900 0 0 0 0 0 0 0 0 0 GPRESSURE: 448900 0 0 0 0 0 0 0 0 0 PRESSAVG: 448900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 448900 0 0 0 0 0 0 0 0 0 ENERGY: 448900 1735.0144 3308.7379 3476.6539 725.7815 -36.6654 -1143.4804 0.0000 25198.8640 4951.3302 38216.2360 302.4548 33264.9058 38257.1117 298.7216 PRESSURE: 449000 0 0 0 0 0 0 0 0 0 GPRESSURE: 449000 0 0 0 0 0 0 0 0 0 PRESSAVG: 449000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449000 0 0 0 0 0 0 0 0 0 TIMING: 449000 CPU: 5787.09, 0.012914/step Wall: 5829.28, 0.0129927/step, 0.191281 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 449000 1750.0996 3310.6825 3474.9826 721.1094 -35.7619 -1144.3267 0.0000 25209.3334 4938.5485 38224.6673 301.6740 33286.1188 38264.6648 298.3589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 449000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 449000 WRITING COORDINATES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 449100 0 0 0 0 0 0 0 0 0 GPRESSURE: 449100 0 0 0 0 0 0 0 0 0 PRESSAVG: 449100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449100 0 0 0 0 0 0 0 0 0 ENERGY: 449100 1741.5001 3340.3353 3510.1541 699.5411 -35.5267 -1148.5281 0.0000 25210.7536 4939.7515 38257.9807 301.7475 33318.2293 38299.6449 299.4693 PRESSURE: 449200 0 0 0 0 0 0 0 0 0 GPRESSURE: 449200 0 0 0 0 0 0 0 0 0 PRESSAVG: 449200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449200 0 0 0 0 0 0 0 0 0 ENERGY: 449200 1760.5026 3340.0370 3469.3021 718.6576 -34.7976 -1117.9839 0.0000 25187.2074 4881.7850 38204.7103 298.2066 33322.9252 38246.5164 297.9718 PRESSURE: 449300 0 0 0 0 0 0 0 0 0 GPRESSURE: 449300 0 0 0 0 0 0 0 0 0 PRESSAVG: 449300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449300 0 0 0 0 0 0 0 0 0 ENERGY: 449300 1749.5175 3352.3988 3457.7101 715.4217 -36.8257 -1092.0283 0.0000 25218.7369 4902.6434 38267.5743 299.4807 33364.9309 38309.4480 300.6208 PRESSURE: 449400 0 0 0 0 0 0 0 0 0 GPRESSURE: 449400 0 0 0 0 0 0 0 0 0 PRESSAVG: 449400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449400 0 0 0 0 0 0 0 0 0 ENERGY: 449400 1779.0279 3298.3888 3482.0475 726.0228 -36.7064 -1102.4436 0.0000 25231.4587 4889.2337 38267.0293 298.6616 33377.7956 38312.0536 300.2903 PRESSURE: 449500 0 0 0 0 0 0 0 0 0 GPRESSURE: 449500 0 0 0 0 0 0 0 0 0 PRESSAVG: 449500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449500 0 0 0 0 0 0 0 0 0 ENERGY: 449500 1796.4839 3312.1867 3457.4846 720.7246 -36.2836 -1103.0032 0.0000 25199.7543 4920.8222 38268.1695 300.5912 33347.3473 38314.8430 298.3529 PRESSURE: 449600 0 0 0 0 0 0 0 0 0 GPRESSURE: 449600 0 0 0 0 0 0 0 0 0 PRESSAVG: 449600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449600 0 0 0 0 0 0 0 0 0 ENERGY: 449600 1774.0411 3337.5911 3508.9637 706.4370 -35.7211 -1099.5335 0.0000 25214.5723 4829.0207 38235.3714 294.9835 33406.3507 38276.4646 298.6326 PRESSURE: 449700 0 0 0 0 0 0 0 0 0 GPRESSURE: 449700 0 0 0 0 0 0 0 0 0 PRESSAVG: 449700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449700 0 0 0 0 0 0 0 0 0 ENERGY: 449700 1804.7263 3328.5249 3502.9000 710.4683 -36.5428 -1172.6900 0.0000 25222.6187 4815.1752 38175.1806 294.1377 33360.0054 38215.4648 298.3777 PRESSURE: 449800 0 0 0 0 0 0 0 0 0 GPRESSURE: 449800 0 0 0 0 0 0 0 0 0 PRESSAVG: 449800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449800 0 0 0 0 0 0 0 0 0 ENERGY: 449800 1781.4102 3253.1291 3479.4103 713.4577 -36.6571 -1045.5916 0.0000 25204.1864 4846.5173 38195.8622 296.0522 33349.3449 38232.6248 298.0887 PRESSURE: 449900 0 0 0 0 0 0 0 0 0 GPRESSURE: 449900 0 0 0 0 0 0 0 0 0 PRESSAVG: 449900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 449900 0 0 0 0 0 0 0 0 0 ENERGY: 449900 1760.2044 3300.6161 3468.9066 740.2037 -35.5019 -1125.9613 0.0000 25196.7591 4896.7188 38201.9456 299.1188 33305.2268 38244.1267 298.7320 PRESSURE: 450000 0 0 0 0 0 0 0 0 0 GPRESSURE: 450000 0 0 0 0 0 0 0 0 0 PRESSAVG: 450000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450000 0 0 0 0 0 0 0 0 0 TIMING: 450000 CPU: 5799.99, 0.0128964/step Wall: 5842.26, 0.0129839/step, 0.187545 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 450000 1690.1012 3350.1246 3485.0162 692.6822 -35.7990 -1120.7213 0.0000 25203.4772 4959.3342 38224.2153 302.9437 33264.8812 38273.0761 299.0001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450100 0 0 0 0 0 0 0 0 0 GPRESSURE: 450100 0 0 0 0 0 0 0 0 0 PRESSAVG: 450100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450100 0 0 0 0 0 0 0 0 0 ENERGY: 450100 1735.0262 3280.4996 3542.6099 688.9835 -36.0752 -1105.0084 0.0000 25186.2091 4992.1707 38284.4154 304.9496 33292.2447 38323.8999 299.5058 PRESSURE: 450200 0 0 0 0 0 0 0 0 0 GPRESSURE: 450200 0 0 0 0 0 0 0 0 0 PRESSAVG: 450200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450200 0 0 0 0 0 0 0 0 0 ENERGY: 450200 1769.0545 3318.5045 3503.9173 705.2829 -35.9402 -1127.2470 0.0000 25187.6911 4920.6253 38241.8885 300.5792 33321.2632 38281.3414 299.9942 PRESSURE: 450300 0 0 0 0 0 0 0 0 0 GPRESSURE: 450300 0 0 0 0 0 0 0 0 0 PRESSAVG: 450300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450300 0 0 0 0 0 0 0 0 0 ENERGY: 450300 1783.1432 3281.9586 3500.4995 734.9408 -35.8630 -1119.1244 0.0000 25200.6392 4908.3442 38254.5380 299.8290 33346.1939 38294.7655 298.7480 PRESSURE: 450400 0 0 0 0 0 0 0 0 0 GPRESSURE: 450400 0 0 0 0 0 0 0 0 0 PRESSAVG: 450400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450400 0 0 0 0 0 0 0 0 0 ENERGY: 450400 1741.1403 3296.2354 3480.2935 683.1375 -35.3398 -1106.1596 0.0000 25195.0899 4876.1000 38130.4974 297.8593 33254.3974 38171.5417 297.0516 PRESSURE: 450500 0 0 0 0 0 0 0 0 0 GPRESSURE: 450500 0 0 0 0 0 0 0 0 0 PRESSAVG: 450500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450500 0 0 0 0 0 0 0 0 0 ENERGY: 450500 1788.3262 3246.1856 3485.1611 709.5663 -34.8337 -1115.7525 0.0000 25222.4572 4866.9078 38168.0180 297.2978 33301.1102 38209.5711 296.4370 PRESSURE: 450600 0 0 0 0 0 0 0 0 0 GPRESSURE: 450600 0 0 0 0 0 0 0 0 0 PRESSAVG: 450600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450600 0 0 0 0 0 0 0 0 0 ENERGY: 450600 1741.7345 3283.1215 3489.0203 713.1027 -35.3050 -1106.5657 0.0000 25210.3540 4907.3106 38202.7730 299.7658 33295.4623 38247.1343 297.2856 PRESSURE: 450700 0 0 0 0 0 0 0 0 0 GPRESSURE: 450700 0 0 0 0 0 0 0 0 0 PRESSAVG: 450700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450700 0 0 0 0 0 0 0 0 0 ENERGY: 450700 1769.6507 3218.0690 3488.5869 723.5119 -35.3483 -1062.5008 0.0000 25214.1225 4876.4882 38192.5801 297.8830 33316.0919 38230.5220 297.5228 PRESSURE: 450800 0 0 0 0 0 0 0 0 0 GPRESSURE: 450800 0 0 0 0 0 0 0 0 0 PRESSAVG: 450800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450800 0 0 0 0 0 0 0 0 0 ENERGY: 450800 1760.0045 3325.7072 3499.0907 706.1743 -36.4969 -1119.9665 0.0000 25241.7006 4870.4297 38246.6436 297.5130 33376.2140 38290.1222 297.4558 PRESSURE: 450900 0 0 0 0 0 0 0 0 0 GPRESSURE: 450900 0 0 0 0 0 0 0 0 0 PRESSAVG: 450900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 450900 0 0 0 0 0 0 0 0 0 ENERGY: 450900 1779.4168 3240.1902 3516.0556 730.2669 -36.0172 -1103.7292 0.0000 25231.4027 4900.7279 38258.3137 299.3637 33357.5858 38301.9762 298.7003 PRESSURE: 451000 0 0 0 0 0 0 0 0 0 GPRESSURE: 451000 0 0 0 0 0 0 0 0 0 PRESSAVG: 451000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451000 0 0 0 0 0 0 0 0 0 TIMING: 451000 CPU: 5812.85, 0.0128642/step Wall: 5855.22, 0.0129638/step, 0.183654 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 451000 1797.6157 3341.7107 3512.9406 726.3948 -36.0553 -1109.3071 0.0000 25236.6388 4856.3678 38326.3061 296.6540 33469.9382 38367.3354 300.5849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 451000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 451000 WRITING COORDINATES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451100 0 0 0 0 0 0 0 0 0 GPRESSURE: 451100 0 0 0 0 0 0 0 0 0 PRESSAVG: 451100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451100 0 0 0 0 0 0 0 0 0 ENERGY: 451100 1755.7845 3244.2339 3487.0850 738.8600 -36.5264 -1088.2831 0.0000 25229.5808 4994.3950 38325.1297 305.0854 33330.7347 38365.6865 301.5032 PRESSURE: 451200 0 0 0 0 0 0 0 0 0 GPRESSURE: 451200 0 0 0 0 0 0 0 0 0 PRESSAVG: 451200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451200 0 0 0 0 0 0 0 0 0 ENERGY: 451200 1743.3063 3274.2882 3506.0119 735.0623 -35.6100 -1066.4481 0.0000 25218.9610 4844.8472 38220.4188 295.9502 33375.5716 38258.2782 300.7510 PRESSURE: 451300 0 0 0 0 0 0 0 0 0 GPRESSURE: 451300 0 0 0 0 0 0 0 0 0 PRESSAVG: 451300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451300 0 0 0 0 0 0 0 0 0 ENERGY: 451300 1780.6681 3236.0442 3476.3018 742.7091 -36.2823 -1113.5527 0.0000 25231.9870 4891.7808 38209.6560 298.8172 33317.8752 38247.0782 298.1908 PRESSURE: 451400 0 0 0 0 0 0 0 0 0 GPRESSURE: 451400 0 0 0 0 0 0 0 0 0 PRESSAVG: 451400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451400 0 0 0 0 0 0 0 0 0 ENERGY: 451400 1767.7157 3276.5966 3441.9997 714.6614 -36.4668 -1090.2286 0.0000 25237.3801 4833.0870 38144.7451 295.2319 33311.6581 38191.9504 296.6667 PRESSURE: 451500 0 0 0 0 0 0 0 0 0 GPRESSURE: 451500 0 0 0 0 0 0 0 0 0 PRESSAVG: 451500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451500 0 0 0 0 0 0 0 0 0 ENERGY: 451500 1750.2823 3292.4331 3470.0948 721.9654 -35.4761 -1042.7795 0.0000 25209.2996 4815.0881 38180.9075 294.1324 33365.8194 38215.3992 297.1165 PRESSURE: 451600 0 0 0 0 0 0 0 0 0 GPRESSURE: 451600 0 0 0 0 0 0 0 0 0 PRESSAVG: 451600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451600 0 0 0 0 0 0 0 0 0 ENERGY: 451600 1715.7093 3272.0397 3500.1067 713.1055 -35.8641 -1087.1306 0.0000 25212.5106 4867.5256 38158.0028 297.3356 33290.4772 38204.4475 296.1175 PRESSURE: 451700 0 0 0 0 0 0 0 0 0 GPRESSURE: 451700 0 0 0 0 0 0 0 0 0 PRESSAVG: 451700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451700 0 0 0 0 0 0 0 0 0 ENERGY: 451700 1752.8232 3299.0638 3470.1381 681.8797 -35.3860 -1074.3504 0.0000 25207.4968 4842.7373 38144.4024 295.8213 33301.6651 38185.2219 296.4080 PRESSURE: 451800 0 0 0 0 0 0 0 0 0 GPRESSURE: 451800 0 0 0 0 0 0 0 0 0 PRESSAVG: 451800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451800 0 0 0 0 0 0 0 0 0 ENERGY: 451800 1764.7242 3297.7039 3468.2009 715.6235 -35.0086 -1127.6597 0.0000 25225.6096 4888.2627 38197.4565 298.6023 33309.1938 38236.2133 296.1150 PRESSURE: 451900 0 0 0 0 0 0 0 0 0 GPRESSURE: 451900 0 0 0 0 0 0 0 0 0 PRESSAVG: 451900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 451900 0 0 0 0 0 0 0 0 0 ENERGY: 451900 1722.6349 3312.9853 3493.8349 747.2267 -35.5224 -1049.1629 0.0000 25202.9096 4833.7717 38228.6778 295.2737 33394.9061 38267.4183 299.5254 PRESSURE: 452000 0 0 0 0 0 0 0 0 0 GPRESSURE: 452000 0 0 0 0 0 0 0 0 0 PRESSAVG: 452000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452000 0 0 0 0 0 0 0 0 0 TIMING: 452000 CPU: 5825.7, 0.0128515/step Wall: 5868.17, 0.01295/step, 0.179861 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 452000 1779.2333 3306.6848 3460.5272 700.5345 -35.6807 -1107.2937 0.0000 25228.5110 4847.2067 38179.7231 296.0944 33332.5163 38221.0958 297.8497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 452000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 452000 WRITING COORDINATES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 452100 0 0 0 0 0 0 0 0 0 GPRESSURE: 452100 0 0 0 0 0 0 0 0 0 PRESSAVG: 452100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452100 0 0 0 0 0 0 0 0 0 ENERGY: 452100 1795.1802 3293.2164 3476.0737 719.7212 -35.3939 -1110.8448 0.0000 25218.7774 4861.2227 38217.9529 296.9505 33356.7302 38261.5265 296.8887 PRESSURE: 452200 0 0 0 0 0 0 0 0 0 GPRESSURE: 452200 0 0 0 0 0 0 0 0 0 PRESSAVG: 452200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452200 0 0 0 0 0 0 0 0 0 ENERGY: 452200 1805.1393 3352.2065 3496.1494 699.9675 -34.8722 -1101.7495 0.0000 25225.9070 4797.3996 38240.1477 293.0519 33442.7481 38278.3884 299.2603 LDB: ============= START OF LOAD BALANCING ============== 5872.13 LDB: ============== END OF LOAD BALANCING =============== 5872.13 LDB: =============== DONE WITH MIGRATION ================ 5872.13 PRESSURE: 452300 0 0 0 0 0 0 0 0 0 GPRESSURE: 452300 0 0 0 0 0 0 0 0 0 PRESSAVG: 452300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452300 0 0 0 0 0 0 0 0 0 ENERGY: 452300 1838.9994 3278.6233 3471.5911 687.1754 -35.8885 -1084.5382 0.0000 25231.4954 4803.1716 38190.6294 293.4045 33387.4578 38227.3877 296.8275 LDB: ============= START OF LOAD BALANCING ============== 5873.45 LDB: ============== END OF LOAD BALANCING =============== 5873.45 LDB: =============== DONE WITH MIGRATION ================ 5873.45 PRESSURE: 452400 0 0 0 0 0 0 0 0 0 GPRESSURE: 452400 0 0 0 0 0 0 0 0 0 PRESSAVG: 452400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452400 0 0 0 0 0 0 0 0 0 ENERGY: 452400 1721.3570 3234.7458 3478.3574 743.9603 -34.7200 -1081.4859 0.0000 25203.8790 5003.2393 38269.3330 305.6257 33266.0937 38315.6656 299.0693 PRESSURE: 452500 0 0 0 0 0 0 0 0 0 GPRESSURE: 452500 0 0 0 0 0 0 0 0 0 PRESSAVG: 452500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452500 0 0 0 0 0 0 0 0 0 ENERGY: 452500 1809.9704 3283.8356 3475.0858 717.9534 -37.0418 -1096.9567 0.0000 25211.3137 4872.6491 38236.8096 297.6485 33364.1605 38277.5197 299.0896 PRESSURE: 452600 0 0 0 0 0 0 0 0 0 GPRESSURE: 452600 0 0 0 0 0 0 0 0 0 PRESSAVG: 452600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452600 0 0 0 0 0 0 0 0 0 ENERGY: 452600 1782.8076 3293.1754 3476.3278 702.5743 -37.0423 -1112.7462 0.0000 25207.5965 4847.9771 38160.6702 296.1414 33312.6931 38197.7273 298.5474 PRESSURE: 452700 0 0 0 0 0 0 0 0 0 GPRESSURE: 452700 0 0 0 0 0 0 0 0 0 PRESSAVG: 452700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452700 0 0 0 0 0 0 0 0 0 ENERGY: 452700 1780.2871 3301.4467 3433.5376 759.2068 -36.8889 -1103.3468 0.0000 25201.1758 4889.4839 38224.9022 298.6769 33335.4182 38263.8945 297.8942 PRESSURE: 452800 0 0 0 0 0 0 0 0 0 GPRESSURE: 452800 0 0 0 0 0 0 0 0 0 PRESSAVG: 452800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452800 0 0 0 0 0 0 0 0 0 ENERGY: 452800 1751.5954 3282.8809 3491.6049 707.8488 -35.8435 -1084.6501 0.0000 25205.5876 5015.4554 38334.4793 306.3719 33319.0239 38373.9723 301.0265 PRESSURE: 452900 0 0 0 0 0 0 0 0 0 GPRESSURE: 452900 0 0 0 0 0 0 0 0 0 PRESSAVG: 452900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 452900 0 0 0 0 0 0 0 0 0 ENERGY: 452900 1815.4599 3333.3727 3518.7242 682.6980 -36.2157 -1136.2651 0.0000 25220.7703 4894.3166 38292.8609 298.9721 33398.5443 38331.7584 301.2535 PRESSURE: 453000 0 0 0 0 0 0 0 0 0 GPRESSURE: 453000 0 0 0 0 0 0 0 0 0 PRESSAVG: 453000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453000 0 0 0 0 0 0 0 0 0 TIMING: 453000 CPU: 5838.57, 0.012869/step Wall: 5881.14, 0.0129678/step, 0.176506 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 453000 1795.3668 3311.8461 3475.8497 710.9981 -36.5240 -1106.3403 0.0000 25210.4639 4976.4354 38338.0956 303.9884 33361.6603 38380.3295 301.2097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 453000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 453000 WRITING COORDINATES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 453100 0 0 0 0 0 0 0 0 0 GPRESSURE: 453100 0 0 0 0 0 0 0 0 0 PRESSAVG: 453100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453100 0 0 0 0 0 0 0 0 0 ENERGY: 453100 1782.9664 3324.7166 3509.8991 728.2366 -37.4545 -1125.6720 0.0000 25193.2834 4857.3393 38233.3149 296.7133 33375.9756 38277.3014 300.0622 PRESSURE: 453200 0 0 0 0 0 0 0 0 0 GPRESSURE: 453200 0 0 0 0 0 0 0 0 0 PRESSAVG: 453200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453200 0 0 0 0 0 0 0 0 0 ENERGY: 453200 1745.3279 3299.6212 3502.7464 743.8146 -34.6484 -1091.6589 0.0000 25195.2499 4831.4193 38191.8721 295.1300 33360.4528 38229.7826 298.8336 PRESSURE: 453300 0 0 0 0 0 0 0 0 0 GPRESSURE: 453300 0 0 0 0 0 0 0 0 0 PRESSAVG: 453300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453300 0 0 0 0 0 0 0 0 0 ENERGY: 453300 1744.6674 3281.4006 3467.9926 718.5976 -35.1293 -1117.8523 0.0000 25209.1781 4869.6143 38138.4691 297.4631 33268.8548 38177.5136 297.3151 PRESSURE: 453400 0 0 0 0 0 0 0 0 0 GPRESSURE: 453400 0 0 0 0 0 0 0 0 0 PRESSAVG: 453400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453400 0 0 0 0 0 0 0 0 0 ENERGY: 453400 1761.1574 3242.1911 3527.1088 713.1177 -35.5580 -1107.6484 0.0000 25215.2893 4844.6291 38160.2869 295.9369 33315.6578 38196.8335 295.5637 PRESSURE: 453500 0 0 0 0 0 0 0 0 0 GPRESSURE: 453500 0 0 0 0 0 0 0 0 0 PRESSAVG: 453500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453500 0 0 0 0 0 0 0 0 0 ENERGY: 453500 1727.0575 3297.5869 3480.4536 712.2044 -35.7537 -1087.1554 0.0000 25214.1244 4889.0587 38197.5763 298.6509 33308.5176 38236.5610 298.2962 PRESSURE: 453600 0 0 0 0 0 0 0 0 0 GPRESSURE: 453600 0 0 0 0 0 0 0 0 0 PRESSAVG: 453600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453600 0 0 0 0 0 0 0 0 0 ENERGY: 453600 1740.5059 3318.8175 3518.3292 689.8218 -35.9656 -1059.4541 0.0000 25210.4956 4825.2460 38207.7962 294.7529 33382.5503 38242.5857 297.5711 PRESSURE: 453700 0 0 0 0 0 0 0 0 0 GPRESSURE: 453700 0 0 0 0 0 0 0 0 0 PRESSAVG: 453700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453700 0 0 0 0 0 0 0 0 0 ENERGY: 453700 1712.6846 3264.1334 3485.3407 728.2243 -36.7194 -1079.2841 0.0000 25212.4055 4883.3144 38170.0993 298.3000 33286.7849 38205.5554 297.0584 PRESSURE: 453800 0 0 0 0 0 0 0 0 0 GPRESSURE: 453800 0 0 0 0 0 0 0 0 0 PRESSAVG: 453800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453800 0 0 0 0 0 0 0 0 0 ENERGY: 453800 1691.8190 3325.3380 3464.8238 730.4345 -37.2384 -1102.2324 0.0000 25214.9429 4902.5861 38190.4735 299.4772 33287.8874 38236.3599 297.7748 PRESSURE: 453900 0 0 0 0 0 0 0 0 0 GPRESSURE: 453900 0 0 0 0 0 0 0 0 0 PRESSAVG: 453900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 453900 0 0 0 0 0 0 0 0 0 ENERGY: 453900 1697.2635 3375.1877 3492.9565 711.2122 -36.1778 -1133.3915 0.0000 25232.2329 4860.8281 38200.1116 296.9264 33339.2835 38244.1983 296.8200 PRESSURE: 454000 0 0 0 0 0 0 0 0 0 GPRESSURE: 454000 0 0 0 0 0 0 0 0 0 PRESSAVG: 454000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454000 0 0 0 0 0 0 0 0 0 TIMING: 454000 CPU: 5851.46, 0.0128832/step Wall: 5894.12, 0.0129775/step, 0.173033 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 454000 1681.8612 3336.6862 3485.6302 690.9398 -37.5121 -1079.7119 0.0000 25189.6197 4903.3779 38170.8911 299.5256 33267.5132 38212.5675 297.1783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 454000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 454000 WRITING COORDINATES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 454100 0 0 0 0 0 0 0 0 0 GPRESSURE: 454100 0 0 0 0 0 0 0 0 0 PRESSAVG: 454100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454100 0 0 0 0 0 0 0 0 0 ENERGY: 454100 1724.8585 3311.4843 3464.5936 705.8419 -36.9778 -1101.0618 0.0000 25191.0783 4850.1335 38109.9504 296.2731 33259.8169 38148.2199 295.2394 PRESSURE: 454200 0 0 0 0 0 0 0 0 0 GPRESSURE: 454200 0 0 0 0 0 0 0 0 0 PRESSAVG: 454200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454200 0 0 0 0 0 0 0 0 0 ENERGY: 454200 1700.6402 3289.9276 3484.1297 700.5357 -36.7063 -1057.9773 0.0000 25177.5560 4810.9169 38069.0224 293.8776 33258.1055 38106.1982 294.3830 PRESSURE: 454300 0 0 0 0 0 0 0 0 0 GPRESSURE: 454300 0 0 0 0 0 0 0 0 0 PRESSAVG: 454300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454300 0 0 0 0 0 0 0 0 0 ENERGY: 454300 1706.0096 3296.9188 3499.7924 720.4453 -36.9191 -1089.4188 0.0000 25204.6998 4854.6915 38156.2196 296.5516 33301.5281 38194.9692 294.3193 PRESSURE: 454400 0 0 0 0 0 0 0 0 0 GPRESSURE: 454400 0 0 0 0 0 0 0 0 0 PRESSAVG: 454400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454400 0 0 0 0 0 0 0 0 0 ENERGY: 454400 1754.4794 3310.1353 3489.1987 713.3852 -35.9129 -1086.5777 0.0000 25204.5003 4868.8508 38218.0590 297.4165 33349.2082 38256.4278 296.4214 PRESSURE: 454500 0 0 0 0 0 0 0 0 0 GPRESSURE: 454500 0 0 0 0 0 0 0 0 0 PRESSAVG: 454500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454500 0 0 0 0 0 0 0 0 0 ENERGY: 454500 1718.0903 3309.3787 3485.8546 727.3541 -36.8943 -1078.8031 0.0000 25185.1773 4800.2058 38110.3634 293.2233 33310.1576 38148.6003 296.4503 PRESSURE: 454600 0 0 0 0 0 0 0 0 0 GPRESSURE: 454600 0 0 0 0 0 0 0 0 0 PRESSAVG: 454600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454600 0 0 0 0 0 0 0 0 0 ENERGY: 454600 1734.2138 3258.0862 3460.7394 761.8565 -35.8102 -1072.5720 0.0000 25196.5828 4808.7929 38111.8895 293.7478 33303.0965 38147.7880 295.4628 PRESSURE: 454700 0 0 0 0 0 0 0 0 0 GPRESSURE: 454700 0 0 0 0 0 0 0 0 0 PRESSAVG: 454700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454700 0 0 0 0 0 0 0 0 0 ENERGY: 454700 1724.6732 3296.4181 3460.7623 725.2965 -35.5012 -1114.2956 0.0000 25216.7384 4781.2041 38055.2958 292.0626 33274.0917 38090.9324 292.7238 PRESSURE: 454800 0 0 0 0 0 0 0 0 0 GPRESSURE: 454800 0 0 0 0 0 0 0 0 0 PRESSAVG: 454800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454800 0 0 0 0 0 0 0 0 0 ENERGY: 454800 1701.0891 3281.0201 3443.0822 729.9918 -35.5351 -1110.2123 0.0000 25219.4927 4818.4276 38047.3560 294.3364 33228.9284 38086.1282 293.4203 PRESSURE: 454900 0 0 0 0 0 0 0 0 0 GPRESSURE: 454900 0 0 0 0 0 0 0 0 0 PRESSAVG: 454900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 454900 0 0 0 0 0 0 0 0 0 ENERGY: 454900 1682.0941 3183.1779 3461.5135 736.5980 -34.8137 -1095.5902 0.0000 25193.1479 4891.2004 38017.3279 298.7817 33126.1275 38062.9490 292.9960 PRESSURE: 455000 0 0 0 0 0 0 0 0 0 GPRESSURE: 455000 0 0 0 0 0 0 0 0 0 PRESSAVG: 455000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455000 0 0 0 0 0 0 0 0 0 TIMING: 455000 CPU: 5864.34, 0.0128808/step Wall: 5907.1, 0.0129789/step, 0.169447 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 455000 1703.9344 3313.8099 3487.0542 704.5026 -34.9172 -1137.8202 0.0000 25202.5911 4763.4052 38002.5600 290.9753 33239.1548 38039.9122 291.9037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 455100 0 0 0 0 0 0 0 0 0 GPRESSURE: 455100 0 0 0 0 0 0 0 0 0 PRESSAVG: 455100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455100 0 0 0 0 0 0 0 0 0 ENERGY: 455100 1740.8735 3280.6546 3467.2705 690.5072 -34.4142 -1099.7473 0.0000 25200.2154 4891.8742 38137.2339 298.8229 33245.3597 38176.2002 293.2204 PRESSURE: 455200 0 0 0 0 0 0 0 0 0 GPRESSURE: 455200 0 0 0 0 0 0 0 0 0 PRESSAVG: 455200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455200 0 0 0 0 0 0 0 0 0 ENERGY: 455200 1743.1467 3312.0515 3471.8202 711.0345 -35.6742 -1110.4654 0.0000 25189.6515 4835.2524 38116.8172 295.3641 33281.5648 38153.7454 295.7634 PRESSURE: 455300 0 0 0 0 0 0 0 0 0 GPRESSURE: 455300 0 0 0 0 0 0 0 0 0 PRESSAVG: 455300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455300 0 0 0 0 0 0 0 0 0 ENERGY: 455300 1726.9401 3317.4939 3475.0564 722.4266 -34.2866 -1139.0355 0.0000 25201.8655 4890.0842 38160.5446 298.7136 33270.4605 38200.0100 296.8232 PRESSURE: 455400 0 0 0 0 0 0 0 0 0 GPRESSURE: 455400 0 0 0 0 0 0 0 0 0 PRESSAVG: 455400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455400 0 0 0 0 0 0 0 0 0 ENERGY: 455400 1772.3327 3302.8821 3456.3077 715.3213 -33.9768 -1067.8474 0.0000 25186.8020 4818.3645 38150.1862 294.3325 33331.8217 38185.4363 297.1173 PRESSURE: 455500 0 0 0 0 0 0 0 0 0 GPRESSURE: 455500 0 0 0 0 0 0 0 0 0 PRESSAVG: 455500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455500 0 0 0 0 0 0 0 0 0 ENERGY: 455500 1773.3506 3309.2587 3474.2676 716.7130 -35.8443 -1146.4353 0.0000 25197.4966 4862.4829 38151.2898 297.0275 33288.8069 38191.8850 296.7907 PRESSURE: 455600 0 0 0 0 0 0 0 0 0 GPRESSURE: 455600 0 0 0 0 0 0 0 0 0 PRESSAVG: 455600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455600 0 0 0 0 0 0 0 0 0 ENERGY: 455600 1734.7166 3343.9268 3455.4409 708.5899 -36.2055 -1088.8824 0.0000 25176.7287 4793.8297 38088.1447 292.8338 33294.3150 38124.7503 296.3847 PRESSURE: 455700 0 0 0 0 0 0 0 0 0 GPRESSURE: 455700 0 0 0 0 0 0 0 0 0 PRESSAVG: 455700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455700 0 0 0 0 0 0 0 0 0 ENERGY: 455700 1732.0663 3303.7163 3482.4407 712.6448 -35.6739 -1149.3312 0.0000 25214.2830 4847.8333 38107.9793 296.1326 33260.1460 38152.3439 294.3220 PRESSURE: 455800 0 0 0 0 0 0 0 0 0 GPRESSURE: 455800 0 0 0 0 0 0 0 0 0 PRESSAVG: 455800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455800 0 0 0 0 0 0 0 0 0 ENERGY: 455800 1766.6950 3241.0786 3497.5103 740.6630 -34.9164 -1100.8785 0.0000 25215.0800 4822.3727 38147.6047 294.5774 33325.2320 38187.1356 295.5207 PRESSURE: 455900 0 0 0 0 0 0 0 0 0 GPRESSURE: 455900 0 0 0 0 0 0 0 0 0 PRESSAVG: 455900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 455900 0 0 0 0 0 0 0 0 0 ENERGY: 455900 1751.1516 3284.7182 3467.2137 727.3932 -34.3517 -1116.5066 0.0000 25213.8079 4878.1221 38171.5483 297.9828 33293.4263 38211.3079 297.5360 PRESSURE: 456000 0 0 0 0 0 0 0 0 0 GPRESSURE: 456000 0 0 0 0 0 0 0 0 0 PRESSAVG: 456000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456000 0 0 0 0 0 0 0 0 0 TIMING: 456000 CPU: 5877.22, 0.0128873/step Wall: 5920.08, 0.0129861/step, 0.165933 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 456000 1714.4769 3292.7696 3463.4384 695.5214 -36.3752 -1048.4662 0.0000 25210.4065 4910.9878 38202.7591 299.9905 33291.7713 38244.4350 298.8994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 456000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 456000 WRITING COORDINATES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456100 0 0 0 0 0 0 0 0 0 GPRESSURE: 456100 0 0 0 0 0 0 0 0 0 PRESSAVG: 456100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456100 0 0 0 0 0 0 0 0 0 ENERGY: 456100 1780.3031 3302.7686 3507.2178 722.5568 -36.3110 -1084.5854 0.0000 25207.9222 4904.4358 38304.3079 299.5902 33399.8721 38344.2906 300.2207 PRESSURE: 456200 0 0 0 0 0 0 0 0 0 GPRESSURE: 456200 0 0 0 0 0 0 0 0 0 PRESSAVG: 456200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456200 0 0 0 0 0 0 0 0 0 ENERGY: 456200 1764.7935 3275.4933 3462.1374 745.2243 -36.6460 -1069.1096 0.0000 25215.9655 4961.9917 38319.8501 303.1061 33357.8584 38357.8239 300.7667 LDB: ============= START OF LOAD BALANCING ============== 5924.06 LDB: ============== END OF LOAD BALANCING =============== 5924.06 LDB: =============== DONE WITH MIGRATION ================ 5924.06 PRESSURE: 456300 0 0 0 0 0 0 0 0 0 GPRESSURE: 456300 0 0 0 0 0 0 0 0 0 PRESSAVG: 456300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456300 0 0 0 0 0 0 0 0 0 ENERGY: 456300 1760.6207 3277.9917 3466.5519 730.9555 -37.4705 -1086.5361 0.0000 25233.0753 4899.8617 38245.0503 299.3108 33345.1886 38286.4271 300.6710 LDB: ============= START OF LOAD BALANCING ============== 5925.37 LDB: ============== END OF LOAD BALANCING =============== 5925.37 LDB: =============== DONE WITH MIGRATION ================ 5925.37 PRESSURE: 456400 0 0 0 0 0 0 0 0 0 GPRESSURE: 456400 0 0 0 0 0 0 0 0 0 PRESSAVG: 456400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456400 0 0 0 0 0 0 0 0 0 ENERGY: 456400 1728.2737 3289.4424 3487.2455 742.8003 -36.4162 -1078.1899 0.0000 25225.7163 4923.3235 38282.1956 300.7440 33358.8721 38325.3519 299.4775 PRESSURE: 456500 0 0 0 0 0 0 0 0 0 GPRESSURE: 456500 0 0 0 0 0 0 0 0 0 PRESSAVG: 456500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456500 0 0 0 0 0 0 0 0 0 ENERGY: 456500 1779.4751 3344.1555 3455.9730 714.0166 -36.2056 -1044.1615 0.0000 25221.3984 4892.2981 38326.9496 298.8488 33434.6515 38366.1655 301.8777 PRESSURE: 456600 0 0 0 0 0 0 0 0 0 GPRESSURE: 456600 0 0 0 0 0 0 0 0 0 PRESSAVG: 456600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456600 0 0 0 0 0 0 0 0 0 ENERGY: 456600 1774.4000 3292.0791 3460.1888 757.5222 -36.7389 -1097.5071 0.0000 25229.8792 4914.5058 38294.3291 300.2054 33379.8233 38330.8158 300.5613 PRESSURE: 456700 0 0 0 0 0 0 0 0 0 GPRESSURE: 456700 0 0 0 0 0 0 0 0 0 PRESSAVG: 456700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456700 0 0 0 0 0 0 0 0 0 ENERGY: 456700 1765.2893 3367.6783 3499.2060 722.6781 -36.5743 -1122.1896 0.0000 25221.1574 4882.5106 38299.7559 298.2509 33417.2453 38337.9213 300.1143 PRESSURE: 456800 0 0 0 0 0 0 0 0 0 GPRESSURE: 456800 0 0 0 0 0 0 0 0 0 PRESSAVG: 456800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456800 0 0 0 0 0 0 0 0 0 ENERGY: 456800 1725.7917 3304.8523 3440.7034 711.2222 -35.8112 -1070.7489 0.0000 25225.1154 4966.1377 38267.2627 303.3593 33301.1250 38306.1860 300.6891 PRESSURE: 456900 0 0 0 0 0 0 0 0 0 GPRESSURE: 456900 0 0 0 0 0 0 0 0 0 PRESSAVG: 456900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 456900 0 0 0 0 0 0 0 0 0 ENERGY: 456900 1722.4198 3269.3859 3477.4106 712.8565 -35.5811 -1079.4243 0.0000 25196.1372 4962.1450 38225.3496 303.1154 33263.2046 38264.3568 299.8175 PRESSURE: 457000 0 0 0 0 0 0 0 0 0 GPRESSURE: 457000 0 0 0 0 0 0 0 0 0 PRESSAVG: 457000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457000 0 0 0 0 0 0 0 0 0 TIMING: 457000 CPU: 5890.13, 0.0129095/step Wall: 5933.09, 0.0130049/step, 0.162561 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 457000 1669.5473 3409.5356 3461.2815 682.7749 -35.5658 -1060.5004 0.0000 25200.6691 4896.4163 38224.1584 299.1004 33327.7422 38261.1196 298.2982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 457000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 457000 WRITING COORDINATES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 457100 0 0 0 0 0 0 0 0 0 GPRESSURE: 457100 0 0 0 0 0 0 0 0 0 PRESSAVG: 457100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457100 0 0 0 0 0 0 0 0 0 ENERGY: 457100 1765.8783 3316.1840 3486.5606 712.8904 -35.4592 -1106.7862 0.0000 25221.1184 4892.3228 38252.7091 298.8503 33360.3864 38292.5030 297.9974 PRESSURE: 457200 0 0 0 0 0 0 0 0 0 GPRESSURE: 457200 0 0 0 0 0 0 0 0 0 PRESSAVG: 457200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457200 0 0 0 0 0 0 0 0 0 ENERGY: 457200 1791.2599 3309.9396 3485.5068 731.4740 -35.6469 -1122.7690 0.0000 25227.4714 4917.5340 38304.7698 300.3903 33387.2358 38341.3622 299.0027 PRESSURE: 457300 0 0 0 0 0 0 0 0 0 GPRESSURE: 457300 0 0 0 0 0 0 0 0 0 PRESSAVG: 457300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457300 0 0 0 0 0 0 0 0 0 ENERGY: 457300 1759.4830 3383.0026 3458.4635 720.2680 -34.9230 -1064.1375 0.0000 25222.7226 4867.7960 38312.6752 297.3521 33444.8791 38353.1323 299.9961 PRESSURE: 457400 0 0 0 0 0 0 0 0 0 GPRESSURE: 457400 0 0 0 0 0 0 0 0 0 PRESSAVG: 457400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457400 0 0 0 0 0 0 0 0 0 ENERGY: 457400 1775.9372 3380.5467 3483.3848 703.8231 -34.7203 -1104.2039 0.0000 25230.1729 4918.4814 38353.4219 300.4482 33434.9404 38396.4558 300.9251 PRESSURE: 457500 0 0 0 0 0 0 0 0 0 GPRESSURE: 457500 0 0 0 0 0 0 0 0 0 PRESSAVG: 457500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457500 0 0 0 0 0 0 0 0 0 ENERGY: 457500 1758.7991 3378.8166 3507.6061 733.5619 -34.5959 -1110.2885 0.0000 25227.4243 4842.2084 38303.5321 295.7890 33461.3237 38346.0604 301.4125 PRESSURE: 457600 0 0 0 0 0 0 0 0 0 GPRESSURE: 457600 0 0 0 0 0 0 0 0 0 PRESSAVG: 457600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457600 0 0 0 0 0 0 0 0 0 ENERGY: 457600 1745.4806 3332.9376 3497.3015 680.5554 -35.4263 -1052.4531 0.0000 25198.1480 4971.1901 38337.7338 303.6680 33366.5436 38379.4988 301.0498 PRESSURE: 457700 0 0 0 0 0 0 0 0 0 GPRESSURE: 457700 0 0 0 0 0 0 0 0 0 PRESSAVG: 457700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457700 0 0 0 0 0 0 0 0 0 ENERGY: 457700 1803.0129 3363.4176 3495.8642 691.7565 -35.9394 -1088.0918 0.0000 25209.4021 4841.2541 38280.6761 295.7307 33439.4220 38318.7129 301.1997 PRESSURE: 457800 0 0 0 0 0 0 0 0 0 GPRESSURE: 457800 0 0 0 0 0 0 0 0 0 PRESSAVG: 457800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457800 0 0 0 0 0 0 0 0 0 ENERGY: 457800 1780.9940 3352.8465 3492.6874 726.9660 -35.3367 -1105.8222 0.0000 25187.9922 4986.5132 38386.8405 304.6040 33400.3272 38427.4863 303.8252 PRESSURE: 457900 0 0 0 0 0 0 0 0 0 GPRESSURE: 457900 0 0 0 0 0 0 0 0 0 PRESSAVG: 457900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 457900 0 0 0 0 0 0 0 0 0 ENERGY: 457900 1765.9730 3276.5089 3520.9320 721.4846 -36.1912 -1000.7246 0.0000 25183.7923 4977.8136 38409.5884 304.0726 33431.7748 38449.6342 303.3866 PRESSURE: 458000 0 0 0 0 0 0 0 0 0 GPRESSURE: 458000 0 0 0 0 0 0 0 0 0 PRESSAVG: 458000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458000 0 0 0 0 0 0 0 0 0 TIMING: 458000 CPU: 5903.01, 0.012872/step Wall: 5946.06, 0.0129696/step, 0.158517 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 458000 1791.8140 3323.3982 3465.6061 714.2046 -35.7544 -1051.3741 0.0000 25221.8451 4961.8950 38391.6346 303.1002 33429.7396 38431.8699 303.0020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 458000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 458000 WRITING COORDINATES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 458100 0 0 0 0 0 0 0 0 0 GPRESSURE: 458100 0 0 0 0 0 0 0 0 0 PRESSAVG: 458100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458100 0 0 0 0 0 0 0 0 0 ENERGY: 458100 1750.2234 3389.7399 3477.0028 734.9475 -35.4123 -1117.2299 0.0000 25222.2469 4981.3544 38402.8728 304.2889 33421.5183 38443.7125 303.2462 PRESSURE: 458200 0 0 0 0 0 0 0 0 0 GPRESSURE: 458200 0 0 0 0 0 0 0 0 0 PRESSAVG: 458200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458200 0 0 0 0 0 0 0 0 0 ENERGY: 458200 1764.3975 3315.4861 3491.9512 692.0924 -35.7173 -1056.9254 0.0000 25208.8902 5022.6898 38402.8645 306.8138 33380.1747 38445.6109 303.6628 PRESSURE: 458300 0 0 0 0 0 0 0 0 0 GPRESSURE: 458300 0 0 0 0 0 0 0 0 0 PRESSAVG: 458300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458300 0 0 0 0 0 0 0 0 0 ENERGY: 458300 1750.4056 3368.9902 3502.6374 761.9468 -36.7019 -1154.6506 0.0000 25237.5258 4931.9572 38362.1107 301.2714 33430.1535 38403.2073 302.2477 PRESSURE: 458400 0 0 0 0 0 0 0 0 0 GPRESSURE: 458400 0 0 0 0 0 0 0 0 0 PRESSAVG: 458400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458400 0 0 0 0 0 0 0 0 0 ENERGY: 458400 1797.4927 3370.9254 3471.7476 717.5093 -36.0774 -1062.2352 0.0000 25228.4912 4894.1211 38381.9748 298.9602 33487.8536 38425.1712 302.1552 PRESSURE: 458500 0 0 0 0 0 0 0 0 0 GPRESSURE: 458500 0 0 0 0 0 0 0 0 0 PRESSAVG: 458500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458500 0 0 0 0 0 0 0 0 0 ENERGY: 458500 1758.8299 3269.7349 3485.1034 724.5881 -35.3719 -1064.2087 0.0000 25220.2776 4928.7345 38287.6878 301.0745 33358.9534 38333.4744 302.2851 PRESSURE: 458600 0 0 0 0 0 0 0 0 0 GPRESSURE: 458600 0 0 0 0 0 0 0 0 0 PRESSAVG: 458600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458600 0 0 0 0 0 0 0 0 0 ENERGY: 458600 1741.3699 3352.5234 3469.8679 722.4351 -34.5849 -1117.8680 0.0000 25201.3868 4896.2866 38231.4169 299.0924 33335.1303 38272.1436 299.2119 PRESSURE: 458700 0 0 0 0 0 0 0 0 0 GPRESSURE: 458700 0 0 0 0 0 0 0 0 0 PRESSAVG: 458700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458700 0 0 0 0 0 0 0 0 0 ENERGY: 458700 1735.7995 3292.1347 3491.7360 723.4132 -35.7075 -1121.4375 0.0000 25184.6009 4911.9246 38182.4639 300.0477 33270.5393 38224.3916 298.9332 PRESSURE: 458800 0 0 0 0 0 0 0 0 0 GPRESSURE: 458800 0 0 0 0 0 0 0 0 0 PRESSAVG: 458800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458800 0 0 0 0 0 0 0 0 0 ENERGY: 458800 1717.3543 3280.4313 3518.0978 719.4842 -36.6373 -1100.4081 0.0000 25193.1301 4905.4278 38196.8800 299.6508 33291.4522 38242.0620 298.0222 PRESSURE: 458900 0 0 0 0 0 0 0 0 0 GPRESSURE: 458900 0 0 0 0 0 0 0 0 0 PRESSAVG: 458900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 458900 0 0 0 0 0 0 0 0 0 ENERGY: 458900 1760.5187 3294.6138 3497.8039 715.0761 -36.7501 -1106.8761 0.0000 25206.0790 4927.5429 38258.0080 301.0017 33330.4652 38302.0073 297.7462 PRESSURE: 459000 0 0 0 0 0 0 0 0 0 GPRESSURE: 459000 0 0 0 0 0 0 0 0 0 PRESSAVG: 459000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459000 0 0 0 0 0 0 0 0 0 TIMING: 459000 CPU: 5915.85, 0.0128479/step Wall: 5959.01, 0.0129472/step, 0.154647 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 459000 1714.7318 3371.2352 3463.1318 707.6504 -36.5559 -1121.1804 0.0000 25212.2318 4969.8437 38281.0885 303.5857 33311.2448 38323.7188 299.8042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 459000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 459000 WRITING COORDINATES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 459100 0 0 0 0 0 0 0 0 0 GPRESSURE: 459100 0 0 0 0 0 0 0 0 0 PRESSAVG: 459100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459100 0 0 0 0 0 0 0 0 0 ENERGY: 459100 1723.2349 3332.3850 3468.7758 740.7756 -36.8130 -1068.1037 0.0000 25203.7547 4929.7502 38293.7594 301.1366 33364.0092 38333.7368 301.1506 PRESSURE: 459200 0 0 0 0 0 0 0 0 0 GPRESSURE: 459200 0 0 0 0 0 0 0 0 0 PRESSAVG: 459200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459200 0 0 0 0 0 0 0 0 0 ENERGY: 459200 1774.6187 3362.4436 3484.1853 724.6929 -36.1626 -1096.0314 0.0000 25206.2960 4867.7305 38287.7729 297.3481 33420.0424 38328.2344 300.4309 PRESSURE: 459300 0 0 0 0 0 0 0 0 0 GPRESSURE: 459300 0 0 0 0 0 0 0 0 0 PRESSAVG: 459300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459300 0 0 0 0 0 0 0 0 0 ENERGY: 459300 1822.8141 3315.3771 3482.9166 732.6603 -34.8867 -1130.9163 0.0000 25216.2726 4920.0767 38324.3143 300.5457 33404.2376 38365.4229 301.4704 PRESSURE: 459400 0 0 0 0 0 0 0 0 0 GPRESSURE: 459400 0 0 0 0 0 0 0 0 0 PRESSAVG: 459400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459400 0 0 0 0 0 0 0 0 0 ENERGY: 459400 1817.4994 3383.2209 3488.2740 701.8626 -35.0954 -1126.7338 0.0000 25215.0532 4912.7502 38356.8311 300.0981 33444.0809 38393.9269 303.6377 PRESSURE: 459500 0 0 0 0 0 0 0 0 0 GPRESSURE: 459500 0 0 0 0 0 0 0 0 0 PRESSAVG: 459500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459500 0 0 0 0 0 0 0 0 0 ENERGY: 459500 1769.7306 3435.8663 3474.5793 731.3764 -34.5287 -1103.3120 0.0000 25213.9014 4923.2092 38410.8224 300.7370 33487.6133 38448.6979 303.4155 PRESSURE: 459600 0 0 0 0 0 0 0 0 0 GPRESSURE: 459600 0 0 0 0 0 0 0 0 0 PRESSAVG: 459600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459600 0 0 0 0 0 0 0 0 0 ENERGY: 459600 1756.2732 3418.4403 3516.2945 687.0186 -35.5506 -1164.2406 0.0000 25230.0856 4914.7554 38323.0765 300.2206 33408.3211 38363.4920 303.7925 PRESSURE: 459700 0 0 0 0 0 0 0 0 0 GPRESSURE: 459700 0 0 0 0 0 0 0 0 0 PRESSAVG: 459700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459700 0 0 0 0 0 0 0 0 0 ENERGY: 459700 1802.9778 3289.0558 3503.4844 707.4427 -35.9444 -1060.3090 0.0000 25207.9267 4905.2716 38319.9057 299.6413 33414.6341 38355.3690 301.0570 PRESSURE: 459800 0 0 0 0 0 0 0 0 0 GPRESSURE: 459800 0 0 0 0 0 0 0 0 0 PRESSAVG: 459800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459800 0 0 0 0 0 0 0 0 0 ENERGY: 459800 1789.2883 3322.1466 3448.0185 736.0844 -36.7326 -1124.1969 0.0000 25235.2969 4893.6803 38263.5855 298.9332 33369.9052 38304.4886 300.8219 PRESSURE: 459900 0 0 0 0 0 0 0 0 0 GPRESSURE: 459900 0 0 0 0 0 0 0 0 0 PRESSAVG: 459900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 459900 0 0 0 0 0 0 0 0 0 ENERGY: 459900 1768.1901 3320.6180 3519.6194 724.5925 -34.5474 -1145.2379 0.0000 25252.9082 4937.8696 38344.0125 301.6326 33406.1429 38385.3792 300.5630 PRESSURE: 460000 0 0 0 0 0 0 0 0 0 GPRESSURE: 460000 0 0 0 0 0 0 0 0 0 PRESSAVG: 460000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460000 0 0 0 0 0 0 0 0 0 TIMING: 460000 CPU: 5928.73, 0.0128771/step Wall: 5971.99, 0.0129843/step, 0.151484 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 460000 1804.7253 3367.0178 3484.6696 687.4817 -34.9966 -1130.5117 0.0000 25215.7232 4921.5725 38315.6819 300.6370 33394.1094 38358.2725 301.8948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 460100 0 0 0 0 0 0 0 0 0 GPRESSURE: 460100 0 0 0 0 0 0 0 0 0 PRESSAVG: 460100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460100 0 0 0 0 0 0 0 0 0 ENERGY: 460100 1770.6746 3359.5982 3506.3276 713.8833 -35.9399 -1109.7352 0.0000 25209.6034 4870.8423 38285.2544 297.5382 33414.4121 38325.4556 301.5547 PRESSURE: 460200 0 0 0 0 0 0 0 0 0 GPRESSURE: 460200 0 0 0 0 0 0 0 0 0 PRESSAVG: 460200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460200 0 0 0 0 0 0 0 0 0 ENERGY: 460200 1755.8717 3285.0202 3535.4260 747.8830 -34.8133 -1117.4883 0.0000 25196.5837 4940.4942 38308.9774 301.7929 33368.4832 38352.0871 301.1982 LDB: ============= START OF LOAD BALANCING ============== 5975.96 LDB: ============== END OF LOAD BALANCING =============== 5975.96 LDB: =============== DONE WITH MIGRATION ================ 5975.96 PRESSURE: 460300 0 0 0 0 0 0 0 0 0 GPRESSURE: 460300 0 0 0 0 0 0 0 0 0 PRESSAVG: 460300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460300 0 0 0 0 0 0 0 0 0 ENERGY: 460300 1761.7752 3310.6977 3535.4620 753.7990 -35.1642 -1060.1870 0.0000 25195.4794 4927.6244 38389.4865 301.0067 33461.8621 38433.1583 301.4425 LDB: ============= START OF LOAD BALANCING ============== 5977.28 LDB: ============== END OF LOAD BALANCING =============== 5977.28 LDB: =============== DONE WITH MIGRATION ================ 5977.28 PRESSURE: 460400 0 0 0 0 0 0 0 0 0 GPRESSURE: 460400 0 0 0 0 0 0 0 0 0 PRESSAVG: 460400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460400 0 0 0 0 0 0 0 0 0 ENERGY: 460400 1780.9684 3341.5035 3515.8933 689.4686 -36.1417 -1141.3623 0.0000 25207.4414 5006.9726 38364.7438 305.8538 33357.7712 38398.2149 302.8421 PRESSURE: 460500 0 0 0 0 0 0 0 0 0 GPRESSURE: 460500 0 0 0 0 0 0 0 0 0 PRESSAVG: 460500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460500 0 0 0 0 0 0 0 0 0 ENERGY: 460500 1748.0068 3284.9522 3526.6918 746.4301 -36.1346 -1105.4263 0.0000 25212.4595 4901.7368 38278.7164 299.4254 33376.9796 38319.5628 302.5251 PRESSURE: 460600 0 0 0 0 0 0 0 0 0 GPRESSURE: 460600 0 0 0 0 0 0 0 0 0 PRESSAVG: 460600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460600 0 0 0 0 0 0 0 0 0 ENERGY: 460600 1718.9792 3347.3415 3509.5825 720.9488 -36.1299 -1120.7036 0.0000 25193.3860 4950.7836 38284.1881 302.4214 33333.4045 38328.6793 301.3343 PRESSURE: 460700 0 0 0 0 0 0 0 0 0 GPRESSURE: 460700 0 0 0 0 0 0 0 0 0 PRESSAVG: 460700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460700 0 0 0 0 0 0 0 0 0 ENERGY: 460700 1767.3509 3295.8435 3499.1698 725.8888 -35.6615 -1042.0746 0.0000 25193.1410 4902.2284 38305.8863 299.4554 33403.6580 38347.3170 300.1026 PRESSURE: 460800 0 0 0 0 0 0 0 0 0 GPRESSURE: 460800 0 0 0 0 0 0 0 0 0 PRESSAVG: 460800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460800 0 0 0 0 0 0 0 0 0 ENERGY: 460800 1743.9170 3307.6996 3508.8344 734.5652 -34.5357 -1072.9291 0.0000 25199.9585 4877.5829 38265.0926 297.9499 33387.5097 38308.0743 300.5140 PRESSURE: 460900 0 0 0 0 0 0 0 0 0 GPRESSURE: 460900 0 0 0 0 0 0 0 0 0 PRESSAVG: 460900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 460900 0 0 0 0 0 0 0 0 0 ENERGY: 460900 1779.2884 3309.3782 3484.8603 691.2152 -35.6673 -1157.3285 0.0000 25229.5348 4907.4722 38208.7534 299.7757 33301.2812 38249.7484 299.0096 PRESSURE: 461000 0 0 0 0 0 0 0 0 0 GPRESSURE: 461000 0 0 0 0 0 0 0 0 0 PRESSAVG: 461000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461000 0 0 0 0 0 0 0 0 0 TIMING: 461000 CPU: 5941.61, 0.0128772/step Wall: 5984.96, 0.0129738/step, 0.147758 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 461000 1736.9697 3317.1545 3443.1697 742.1637 -36.6729 -1099.1596 0.0000 25209.9603 4846.4742 38160.0596 296.0496 33313.5854 38201.4458 297.8454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 461000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 461000 WRITING COORDINATES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 461100 0 0 0 0 0 0 0 0 0 GPRESSURE: 461100 0 0 0 0 0 0 0 0 0 PRESSAVG: 461100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461100 0 0 0 0 0 0 0 0 0 ENERGY: 461100 1730.5907 3357.3254 3499.3851 722.0154 -36.4003 -1092.1725 0.0000 25201.9370 4914.5359 38297.2167 300.2072 33382.6808 38341.5476 298.7840 PRESSURE: 461200 0 0 0 0 0 0 0 0 0 GPRESSURE: 461200 0 0 0 0 0 0 0 0 0 PRESSAVG: 461200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461200 0 0 0 0 0 0 0 0 0 ENERGY: 461200 1762.2797 3353.8374 3466.9239 725.1019 -36.2488 -1099.7129 0.0000 25202.4475 4966.0700 38340.6987 303.3552 33374.6287 38380.8118 301.5638 PRESSURE: 461300 0 0 0 0 0 0 0 0 0 GPRESSURE: 461300 0 0 0 0 0 0 0 0 0 PRESSAVG: 461300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461300 0 0 0 0 0 0 0 0 0 ENERGY: 461300 1767.5958 3269.9915 3524.7161 750.3815 -37.3892 -1128.3279 0.0000 25220.9875 4977.9046 38345.8598 304.0781 33367.9552 38385.5539 301.5918 PRESSURE: 461400 0 0 0 0 0 0 0 0 0 GPRESSURE: 461400 0 0 0 0 0 0 0 0 0 PRESSAVG: 461400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461400 0 0 0 0 0 0 0 0 0 ENERGY: 461400 1775.0950 3362.1610 3510.0193 701.3852 -36.8253 -1092.9207 0.0000 25218.8902 4940.7539 38378.5588 301.8087 33437.8048 38418.3123 302.8328 PRESSURE: 461500 0 0 0 0 0 0 0 0 0 GPRESSURE: 461500 0 0 0 0 0 0 0 0 0 PRESSAVG: 461500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461500 0 0 0 0 0 0 0 0 0 ENERGY: 461500 1761.3863 3365.5069 3502.9915 705.7625 -36.3272 -1097.8633 0.0000 25238.7885 4953.6733 38393.9185 302.5979 33440.2452 38434.8422 301.9005 PRESSURE: 461600 0 0 0 0 0 0 0 0 0 GPRESSURE: 461600 0 0 0 0 0 0 0 0 0 PRESSAVG: 461600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461600 0 0 0 0 0 0 0 0 0 ENERGY: 461600 1782.8725 3367.0902 3487.9172 697.3691 -36.3374 -1063.6289 0.0000 25205.1313 4989.8847 38430.2987 304.8099 33440.4140 38468.9162 303.7110 PRESSURE: 461700 0 0 0 0 0 0 0 0 0 GPRESSURE: 461700 0 0 0 0 0 0 0 0 0 PRESSAVG: 461700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461700 0 0 0 0 0 0 0 0 0 ENERGY: 461700 1740.1330 3319.9293 3508.2613 725.5808 -37.3576 -1098.4963 0.0000 25207.9298 4955.1856 38321.1660 302.6903 33365.9804 38362.8299 304.8286 PRESSURE: 461800 0 0 0 0 0 0 0 0 0 GPRESSURE: 461800 0 0 0 0 0 0 0 0 0 PRESSAVG: 461800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461800 0 0 0 0 0 0 0 0 0 ENERGY: 461800 1769.6938 3339.7287 3518.0049 715.9081 -36.6588 -1139.2936 0.0000 25217.5960 5021.9110 38406.8902 306.7663 33384.9792 38448.9085 303.5799 PRESSURE: 461900 0 0 0 0 0 0 0 0 0 GPRESSURE: 461900 0 0 0 0 0 0 0 0 0 PRESSAVG: 461900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 461900 0 0 0 0 0 0 0 0 0 ENERGY: 461900 1770.2993 3353.9318 3501.2352 745.7634 -35.1699 -1107.7690 0.0000 25210.4163 4957.2967 38396.0039 302.8193 33438.7072 38432.6113 302.4177 PRESSURE: 462000 0 0 0 0 0 0 0 0 0 GPRESSURE: 462000 0 0 0 0 0 0 0 0 0 PRESSAVG: 462000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462000 0 0 0 0 0 0 0 0 0 TIMING: 462000 CPU: 5954.49, 0.0128845/step Wall: 5997.94, 0.0129798/step, 0.14422 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 462000 1770.7943 3257.3595 3485.6962 763.3877 -34.7742 -1078.9696 0.0000 25225.0153 5005.2243 38393.7336 305.7470 33388.5093 38437.4281 304.7717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 462000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 462000 WRITING COORDINATES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 462100 0 0 0 0 0 0 0 0 0 GPRESSURE: 462100 0 0 0 0 0 0 0 0 0 PRESSAVG: 462100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462100 0 0 0 0 0 0 0 0 0 ENERGY: 462100 1778.4362 3397.2109 3455.1074 702.4802 -35.3406 -1148.0885 0.0000 25241.2084 4950.0618 38341.0759 302.3773 33391.0141 38381.7921 302.0261 PRESSURE: 462200 0 0 0 0 0 0 0 0 0 GPRESSURE: 462200 0 0 0 0 0 0 0 0 0 PRESSAVG: 462200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462200 0 0 0 0 0 0 0 0 0 ENERGY: 462200 1811.6969 3268.9514 3489.8928 714.9436 -35.7543 -1062.9171 0.0000 25227.8083 4930.5253 38345.1470 301.1839 33414.6217 38381.8834 303.0645 PRESSURE: 462300 0 0 0 0 0 0 0 0 0 GPRESSURE: 462300 0 0 0 0 0 0 0 0 0 PRESSAVG: 462300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462300 0 0 0 0 0 0 0 0 0 ENERGY: 462300 1783.6115 3325.8811 3458.8459 718.0596 -35.8415 -1135.7848 0.0000 25234.2539 5009.4900 38358.5158 306.0075 33349.0258 38398.3654 301.8120 PRESSURE: 462400 0 0 0 0 0 0 0 0 0 GPRESSURE: 462400 0 0 0 0 0 0 0 0 0 PRESSAVG: 462400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462400 0 0 0 0 0 0 0 0 0 ENERGY: 462400 1777.7205 3405.1417 3530.5825 703.6311 -38.1528 -1110.1486 0.0000 25188.1691 4963.6654 38420.6090 303.2083 33456.9435 38456.3410 303.9583 PRESSURE: 462500 0 0 0 0 0 0 0 0 0 GPRESSURE: 462500 0 0 0 0 0 0 0 0 0 PRESSAVG: 462500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462500 0 0 0 0 0 0 0 0 0 ENERGY: 462500 1782.6557 3323.2346 3531.6019 737.3564 -37.7206 -1087.2227 0.0000 25192.1108 4927.5434 38369.5594 301.0018 33442.0161 38408.5252 305.0090 PRESSURE: 462600 0 0 0 0 0 0 0 0 0 GPRESSURE: 462600 0 0 0 0 0 0 0 0 0 PRESSAVG: 462600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462600 0 0 0 0 0 0 0 0 0 ENERGY: 462600 1773.9060 3369.8625 3474.0589 722.7764 -37.0898 -1124.4869 0.0000 25232.9909 4927.0184 38339.0364 300.9697 33412.0180 38383.7871 302.3255 PRESSURE: 462700 0 0 0 0 0 0 0 0 0 GPRESSURE: 462700 0 0 0 0 0 0 0 0 0 PRESSAVG: 462700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462700 0 0 0 0 0 0 0 0 0 ENERGY: 462700 1745.5693 3314.0335 3491.3419 708.2819 -37.9486 -1131.2611 0.0000 25242.4046 4894.1159 38226.5374 298.9598 33332.4215 38265.4561 298.1864 PRESSURE: 462800 0 0 0 0 0 0 0 0 0 GPRESSURE: 462800 0 0 0 0 0 0 0 0 0 PRESSAVG: 462800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462800 0 0 0 0 0 0 0 0 0 ENERGY: 462800 1731.9895 3327.6288 3492.8544 747.2100 -37.0493 -1081.4116 0.0000 25210.3699 4892.8961 38284.4878 298.8853 33391.5917 38323.8211 299.1929 PRESSURE: 462900 0 0 0 0 0 0 0 0 0 GPRESSURE: 462900 0 0 0 0 0 0 0 0 0 PRESSAVG: 462900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 462900 0 0 0 0 0 0 0 0 0 ENERGY: 462900 1806.6832 3356.8371 3502.2325 723.2148 -38.5964 -1111.3367 0.0000 25202.9068 4895.2441 38337.1854 299.0288 33441.9413 38371.7449 301.4868 PRESSURE: 463000 0 0 0 0 0 0 0 0 0 GPRESSURE: 463000 0 0 0 0 0 0 0 0 0 PRESSAVG: 463000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463000 0 0 0 0 0 0 0 0 0 TIMING: 463000 CPU: 5967.38, 0.0128867/step Wall: 6010.92, 0.0129797/step, 0.140614 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 463000 1742.4724 3395.8034 3506.9543 679.2811 -38.1261 -1122.7638 0.0000 25201.6188 4923.8688 38289.1089 300.7773 33365.2401 38331.0863 302.0543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 463000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 463000 WRITING COORDINATES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 463100 0 0 0 0 0 0 0 0 0 GPRESSURE: 463100 0 0 0 0 0 0 0 0 0 PRESSAVG: 463100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463100 0 0 0 0 0 0 0 0 0 ENERGY: 463100 1785.6326 3312.3767 3472.5169 741.9849 -38.2887 -1076.5759 0.0000 25211.2158 4911.5064 38320.3688 300.0221 33408.8624 38363.0229 301.8972 PRESSURE: 463200 0 0 0 0 0 0 0 0 0 GPRESSURE: 463200 0 0 0 0 0 0 0 0 0 PRESSAVG: 463200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463200 0 0 0 0 0 0 0 0 0 ENERGY: 463200 1820.1765 3354.6540 3499.8012 733.4163 -37.5880 -1069.2721 0.0000 25205.5102 4882.3139 38389.0121 298.2389 33506.6982 38423.6891 301.3110 PRESSURE: 463300 0 0 0 0 0 0 0 0 0 GPRESSURE: 463300 0 0 0 0 0 0 0 0 0 PRESSAVG: 463300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463300 0 0 0 0 0 0 0 0 0 ENERGY: 463300 1755.0750 3350.8419 3484.4295 702.9868 -36.8940 -1127.0025 0.0000 25210.5932 5007.6725 38347.7023 305.8965 33340.0298 38391.8347 303.3888 PRESSURE: 463400 0 0 0 0 0 0 0 0 0 GPRESSURE: 463400 0 0 0 0 0 0 0 0 0 PRESSAVG: 463400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463400 0 0 0 0 0 0 0 0 0 ENERGY: 463400 1831.0041 3275.1862 3457.2960 706.3040 -37.2116 -1085.1976 0.0000 25187.0910 4908.2450 38242.7171 299.8229 33334.4721 38276.1261 300.7257 PRESSURE: 463500 0 0 0 0 0 0 0 0 0 GPRESSURE: 463500 0 0 0 0 0 0 0 0 0 PRESSAVG: 463500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463500 0 0 0 0 0 0 0 0 0 ENERGY: 463500 1755.1482 3319.2797 3496.3815 732.7338 -35.5276 -1115.2240 0.0000 25183.4037 4915.5872 38251.7825 300.2714 33336.1953 38291.2743 299.7253 PRESSURE: 463600 0 0 0 0 0 0 0 0 0 GPRESSURE: 463600 0 0 0 0 0 0 0 0 0 PRESSAVG: 463600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463600 0 0 0 0 0 0 0 0 0 ENERGY: 463600 1819.9935 3338.0999 3493.0737 702.4940 -35.8561 -1125.4694 0.0000 25207.3996 4917.2839 38317.0191 300.3751 33399.7352 38358.7541 300.1066 PRESSURE: 463700 0 0 0 0 0 0 0 0 0 GPRESSURE: 463700 0 0 0 0 0 0 0 0 0 PRESSAVG: 463700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463700 0 0 0 0 0 0 0 0 0 ENERGY: 463700 1805.6685 3365.0568 3477.7581 690.6906 -35.8982 -1076.6501 0.0000 25186.2734 4897.8748 38310.7739 299.1895 33412.8991 38350.9961 301.9166 PRESSURE: 463800 0 0 0 0 0 0 0 0 0 GPRESSURE: 463800 0 0 0 0 0 0 0 0 0 PRESSAVG: 463800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463800 0 0 0 0 0 0 0 0 0 ENERGY: 463800 1773.2444 3274.0832 3488.3244 766.1593 -36.4348 -1095.6979 0.0000 25186.6835 4908.5212 38264.8834 299.8398 33356.3622 38307.8641 300.0567 PRESSURE: 463900 0 0 0 0 0 0 0 0 0 GPRESSURE: 463900 0 0 0 0 0 0 0 0 0 PRESSAVG: 463900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 463900 0 0 0 0 0 0 0 0 0 ENERGY: 463900 1795.4445 3325.5645 3488.3516 702.7669 -36.6044 -1151.7232 0.0000 25206.1015 4922.3417 38252.2431 300.6840 33329.9014 38294.8673 297.9437 PRESSURE: 464000 0 0 0 0 0 0 0 0 0 GPRESSURE: 464000 0 0 0 0 0 0 0 0 0 PRESSAVG: 464000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464000 0 0 0 0 0 0 0 0 0 TIMING: 464000 CPU: 5980.26, 0.0128773/step Wall: 6023.89, 0.0129685/step, 0.13689 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 464000 1785.2601 3291.0121 3502.0589 745.6230 -37.0589 -1115.0248 0.0000 25207.3479 4891.1638 38270.3820 298.7795 33379.2182 38305.1331 299.4698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 464000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 464000 WRITING COORDINATES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 464100 0 0 0 0 0 0 0 0 0 GPRESSURE: 464100 0 0 0 0 0 0 0 0 0 PRESSAVG: 464100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464100 0 0 0 0 0 0 0 0 0 ENERGY: 464100 1803.3194 3295.1133 3496.0229 738.7186 -36.3349 -1102.5457 0.0000 25215.4469 4900.1998 38309.9402 299.3315 33409.7404 38346.1764 300.8994 PRESSURE: 464200 0 0 0 0 0 0 0 0 0 GPRESSURE: 464200 0 0 0 0 0 0 0 0 0 PRESSAVG: 464200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464200 0 0 0 0 0 0 0 0 0 ENERGY: 464200 1771.9853 3353.3077 3460.2510 694.7000 -36.0667 -1119.5247 0.0000 25236.0541 4931.0012 38291.7078 301.2130 33360.7066 38333.6146 300.1915 LDB: ============= START OF LOAD BALANCING ============== 6027.86 LDB: ============== END OF LOAD BALANCING =============== 6027.86 LDB: =============== DONE WITH MIGRATION ================ 6027.86 PRESSURE: 464300 0 0 0 0 0 0 0 0 0 GPRESSURE: 464300 0 0 0 0 0 0 0 0 0 PRESSAVG: 464300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464300 0 0 0 0 0 0 0 0 0 ENERGY: 464300 1786.7592 3301.8990 3479.9413 722.7210 -37.3518 -1122.0438 0.0000 25236.6252 4913.5489 38282.0990 300.1469 33368.5501 38324.1070 300.9331 LDB: ============= START OF LOAD BALANCING ============== 6029.18 LDB: ============== END OF LOAD BALANCING =============== 6029.18 LDB: =============== DONE WITH MIGRATION ================ 6029.18 PRESSURE: 464400 0 0 0 0 0 0 0 0 0 GPRESSURE: 464400 0 0 0 0 0 0 0 0 0 PRESSAVG: 464400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464400 0 0 0 0 0 0 0 0 0 ENERGY: 464400 1744.0261 3284.2163 3473.9706 725.2678 -36.9286 -1092.9191 0.0000 25206.9564 4975.7694 38280.3590 303.9477 33304.5895 38323.0714 300.0027 PRESSURE: 464500 0 0 0 0 0 0 0 0 0 GPRESSURE: 464500 0 0 0 0 0 0 0 0 0 PRESSAVG: 464500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464500 0 0 0 0 0 0 0 0 0 ENERGY: 464500 1792.5199 3294.6531 3549.0268 724.9204 -36.7918 -1109.8192 0.0000 25193.6316 4965.9137 38374.0544 303.3456 33408.1407 38415.3571 303.2026 PRESSURE: 464600 0 0 0 0 0 0 0 0 0 GPRESSURE: 464600 0 0 0 0 0 0 0 0 0 PRESSAVG: 464600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464600 0 0 0 0 0 0 0 0 0 ENERGY: 464600 1784.0231 3333.3226 3520.8632 726.2951 -37.2732 -1129.1732 0.0000 25214.8047 4910.3147 38323.1769 299.9493 33412.8622 38364.2091 302.7557 PRESSURE: 464700 0 0 0 0 0 0 0 0 0 GPRESSURE: 464700 0 0 0 0 0 0 0 0 0 PRESSAVG: 464700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464700 0 0 0 0 0 0 0 0 0 ENERGY: 464700 1793.0510 3287.2357 3519.1590 710.9029 -38.4414 -1086.5497 0.0000 25224.5371 4939.8873 38349.7820 301.7558 33409.8946 38393.2773 302.5298 PRESSURE: 464800 0 0 0 0 0 0 0 0 0 GPRESSURE: 464800 0 0 0 0 0 0 0 0 0 PRESSAVG: 464800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464800 0 0 0 0 0 0 0 0 0 ENERGY: 464800 1731.7750 3322.3050 3496.7849 711.7446 -37.1728 -1081.4414 0.0000 25198.5055 4956.2968 38298.7975 302.7582 33342.5007 38342.4290 301.5051 PRESSURE: 464900 0 0 0 0 0 0 0 0 0 GPRESSURE: 464900 0 0 0 0 0 0 0 0 0 PRESSAVG: 464900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 464900 0 0 0 0 0 0 0 0 0 ENERGY: 464900 1779.5355 3355.7794 3510.9989 726.5429 -36.7205 -1119.9924 0.0000 25206.2518 4850.2034 38272.5991 296.2774 33422.3956 38307.1442 300.1837 PRESSURE: 465000 0 0 0 0 0 0 0 0 0 GPRESSURE: 465000 0 0 0 0 0 0 0 0 0 PRESSAVG: 465000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465000 0 0 0 0 0 0 0 0 0 TIMING: 465000 CPU: 5993.14, 0.012887/step Wall: 6036.87, 0.0129798/step, 0.133403 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 465000 1739.6274 3300.0544 3471.0636 717.2727 -37.0678 -1092.4511 0.0000 25204.2657 5008.1047 38310.8694 305.9229 33302.7648 38355.1794 299.6284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 465100 0 0 0 0 0 0 0 0 0 GPRESSURE: 465100 0 0 0 0 0 0 0 0 0 PRESSAVG: 465100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465100 0 0 0 0 0 0 0 0 0 ENERGY: 465100 1787.5154 3372.6311 3466.9973 721.3025 -36.8305 -1078.6595 0.0000 25187.7079 4952.3192 38372.9834 302.5152 33420.6642 38415.8119 302.1740 PRESSURE: 465200 0 0 0 0 0 0 0 0 0 GPRESSURE: 465200 0 0 0 0 0 0 0 0 0 PRESSAVG: 465200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465200 0 0 0 0 0 0 0 0 0 ENERGY: 465200 1784.4057 3305.9005 3465.7911 707.6788 -37.6470 -1092.9531 0.0000 25195.2640 5007.1698 38335.6097 305.8658 33328.4399 38376.2819 303.8387 PRESSURE: 465300 0 0 0 0 0 0 0 0 0 GPRESSURE: 465300 0 0 0 0 0 0 0 0 0 PRESSAVG: 465300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465300 0 0 0 0 0 0 0 0 0 ENERGY: 465300 1809.2553 3383.2028 3480.7530 712.3185 -35.9106 -1099.2432 0.0000 25180.9899 4866.1242 38297.4898 297.2499 33431.3656 38331.5930 301.7875 PRESSURE: 465400 0 0 0 0 0 0 0 0 0 GPRESSURE: 465400 0 0 0 0 0 0 0 0 0 PRESSAVG: 465400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465400 0 0 0 0 0 0 0 0 0 ENERGY: 465400 1768.7053 3361.5084 3454.0843 691.5201 -36.5803 -1083.9836 0.0000 25188.2554 4922.5000 38266.0095 300.6937 33343.5095 38304.3955 301.1875 PRESSURE: 465500 0 0 0 0 0 0 0 0 0 GPRESSURE: 465500 0 0 0 0 0 0 0 0 0 PRESSAVG: 465500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465500 0 0 0 0 0 0 0 0 0 ENERGY: 465500 1763.8287 3330.5869 3479.1716 711.2432 -36.5408 -1106.6516 0.0000 25214.4593 4856.6426 38212.7399 296.6708 33356.0973 38253.1170 299.7458 PRESSURE: 465600 0 0 0 0 0 0 0 0 0 GPRESSURE: 465600 0 0 0 0 0 0 0 0 0 PRESSAVG: 465600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465600 0 0 0 0 0 0 0 0 0 ENERGY: 465600 1715.3962 3314.8215 3472.7262 726.2308 -35.8294 -1028.4724 0.0000 25196.7955 4875.2821 38236.9507 297.8094 33361.6685 38276.3816 298.7383 PRESSURE: 465700 0 0 0 0 0 0 0 0 0 GPRESSURE: 465700 0 0 0 0 0 0 0 0 0 PRESSAVG: 465700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465700 0 0 0 0 0 0 0 0 0 ENERGY: 465700 1770.6530 3322.5239 3463.4708 692.5553 -36.9036 -1078.5898 0.0000 25203.3124 4903.3695 38240.3915 299.5251 33337.0220 38278.1230 299.0169 PRESSURE: 465800 0 0 0 0 0 0 0 0 0 GPRESSURE: 465800 0 0 0 0 0 0 0 0 0 PRESSAVG: 465800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465800 0 0 0 0 0 0 0 0 0 ENERGY: 465800 1770.3684 3321.3239 3438.1595 737.6795 -36.7005 -1103.6497 0.0000 25189.4255 4874.8938 38191.5004 297.7856 33316.6066 38232.4526 298.3548 PRESSURE: 465900 0 0 0 0 0 0 0 0 0 GPRESSURE: 465900 0 0 0 0 0 0 0 0 0 PRESSAVG: 465900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 465900 0 0 0 0 0 0 0 0 0 ENERGY: 465900 1750.6162 3402.8943 3478.4879 719.5073 -36.8468 -1165.6177 0.0000 25224.8872 4832.9139 38206.8423 295.2213 33373.9284 38245.4086 298.0822 PRESSURE: 466000 0 0 0 0 0 0 0 0 0 GPRESSURE: 466000 0 0 0 0 0 0 0 0 0 PRESSAVG: 466000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466000 0 0 0 0 0 0 0 0 0 TIMING: 466000 CPU: 6006.03, 0.0128831/step Wall: 6049.85, 0.0129764/step, 0.129764 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 466000 1728.3362 3337.0811 3461.9497 718.2773 -37.6830 -1084.8809 0.0000 25205.4757 4929.8925 38258.4485 301.1453 33328.5561 38302.4674 299.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 466000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 466000 WRITING COORDINATES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466100 0 0 0 0 0 0 0 0 0 GPRESSURE: 466100 0 0 0 0 0 0 0 0 0 PRESSAVG: 466100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466100 0 0 0 0 0 0 0 0 0 ENERGY: 466100 1756.8408 3326.7157 3484.5445 694.7509 -38.1039 -1075.2976 0.0000 25190.6118 4982.8885 38322.9507 304.3826 33340.0621 38364.8399 301.2053 PRESSURE: 466200 0 0 0 0 0 0 0 0 0 GPRESSURE: 466200 0 0 0 0 0 0 0 0 0 PRESSAVG: 466200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466200 0 0 0 0 0 0 0 0 0 ENERGY: 466200 1752.7254 3331.0164 3481.9291 735.4087 -36.8811 -1113.3411 0.0000 25196.0643 5016.3224 38363.2441 306.4249 33346.9217 38405.6110 302.9291 PRESSURE: 466300 0 0 0 0 0 0 0 0 0 GPRESSURE: 466300 0 0 0 0 0 0 0 0 0 PRESSAVG: 466300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466300 0 0 0 0 0 0 0 0 0 ENERGY: 466300 1784.7132 3363.7433 3460.7625 708.9048 -36.1979 -1123.5372 0.0000 25215.6880 4970.2098 38344.2865 303.6081 33374.0767 38388.6214 301.7803 PRESSURE: 466400 0 0 0 0 0 0 0 0 0 GPRESSURE: 466400 0 0 0 0 0 0 0 0 0 PRESSAVG: 466400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466400 0 0 0 0 0 0 0 0 0 ENERGY: 466400 1823.5498 3329.7696 3490.6907 734.2966 -36.5438 -1123.0564 0.0000 25227.3967 4927.1383 38373.2413 300.9770 33446.1030 38408.6763 303.4857 PRESSURE: 466500 0 0 0 0 0 0 0 0 0 GPRESSURE: 466500 0 0 0 0 0 0 0 0 0 PRESSAVG: 466500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466500 0 0 0 0 0 0 0 0 0 ENERGY: 466500 1774.9797 3359.7357 3512.5656 684.4650 -37.1491 -1115.2163 0.0000 25213.4737 4993.1996 38386.0539 305.0124 33392.8544 38430.1690 304.6156 PRESSURE: 466600 0 0 0 0 0 0 0 0 0 GPRESSURE: 466600 0 0 0 0 0 0 0 0 0 PRESSAVG: 466600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466600 0 0 0 0 0 0 0 0 0 ENERGY: 466600 1789.8917 3310.9374 3511.7970 749.8481 -35.9852 -1139.3313 0.0000 25217.2017 4953.7338 38358.0932 302.6016 33404.3594 38400.6774 302.7436 PRESSURE: 466700 0 0 0 0 0 0 0 0 0 GPRESSURE: 466700 0 0 0 0 0 0 0 0 0 PRESSAVG: 466700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466700 0 0 0 0 0 0 0 0 0 ENERGY: 466700 1846.4260 3384.5205 3493.6432 699.4744 -35.4105 -1110.4508 0.0000 25225.6678 4903.3023 38407.1729 299.5210 33503.8706 38443.5716 302.3243 PRESSURE: 466800 0 0 0 0 0 0 0 0 0 GPRESSURE: 466800 0 0 0 0 0 0 0 0 0 PRESSAVG: 466800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466800 0 0 0 0 0 0 0 0 0 ENERGY: 466800 1788.3146 3345.2350 3517.1514 712.7453 -35.9019 -1157.4126 0.0000 25225.6297 4979.2128 38374.9744 304.1580 33395.7616 38418.6096 304.2742 PRESSURE: 466900 0 0 0 0 0 0 0 0 0 GPRESSURE: 466900 0 0 0 0 0 0 0 0 0 PRESSAVG: 466900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 466900 0 0 0 0 0 0 0 0 0 ENERGY: 466900 1807.3042 3335.3407 3499.3501 712.2294 -35.8502 -1105.9890 0.0000 25214.4476 4903.6914 38330.5242 299.5448 33426.8328 38368.1172 302.0348 PRESSURE: 467000 0 0 0 0 0 0 0 0 0 GPRESSURE: 467000 0 0 0 0 0 0 0 0 0 PRESSAVG: 467000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467000 0 0 0 0 0 0 0 0 0 TIMING: 467000 CPU: 6018.93, 0.0129051/step Wall: 6062.85, 0.0129994/step, 0.126383 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 467000 1757.9745 3359.9104 3514.8958 704.7857 -35.7356 -1113.9431 0.0000 25197.1765 4915.3718 38300.4360 300.2583 33385.0642 38337.7525 300.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 467000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 467000 WRITING COORDINATES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 467100 0 0 0 0 0 0 0 0 0 GPRESSURE: 467100 0 0 0 0 0 0 0 0 0 PRESSAVG: 467100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467100 0 0 0 0 0 0 0 0 0 ENERGY: 467100 1793.0234 3288.2105 3493.8819 711.8250 -36.7495 -1056.4937 0.0000 25204.0393 4899.7004 38297.4374 299.3010 33397.7370 38338.6258 300.5376 PRESSURE: 467200 0 0 0 0 0 0 0 0 0 GPRESSURE: 467200 0 0 0 0 0 0 0 0 0 PRESSAVG: 467200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467200 0 0 0 0 0 0 0 0 0 ENERGY: 467200 1749.2282 3320.3220 3512.7250 697.4971 -36.2942 -1116.9249 0.0000 25220.8093 4912.0053 38259.3679 300.0526 33347.3626 38300.9469 300.1015 PRESSURE: 467300 0 0 0 0 0 0 0 0 0 GPRESSURE: 467300 0 0 0 0 0 0 0 0 0 PRESSAVG: 467300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467300 0 0 0 0 0 0 0 0 0 ENERGY: 467300 1755.2207 3272.9425 3477.2572 736.3608 -37.2987 -1066.1545 0.0000 25212.4697 4865.7925 38216.5902 297.2297 33350.7977 38253.2138 298.7729 PRESSURE: 467400 0 0 0 0 0 0 0 0 0 GPRESSURE: 467400 0 0 0 0 0 0 0 0 0 PRESSAVG: 467400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467400 0 0 0 0 0 0 0 0 0 ENERGY: 467400 1789.1920 3316.5919 3522.1807 684.4302 -37.0275 -1131.8557 0.0000 25226.0264 4921.2258 38290.7639 300.6159 33369.5381 38333.3882 298.7962 PRESSURE: 467500 0 0 0 0 0 0 0 0 0 GPRESSURE: 467500 0 0 0 0 0 0 0 0 0 PRESSAVG: 467500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467500 0 0 0 0 0 0 0 0 0 ENERGY: 467500 1734.3133 3373.6629 3512.0830 698.8798 -37.2422 -1116.8715 0.0000 25214.4070 4881.7787 38261.0110 298.2062 33379.2323 38301.3927 299.2056 PRESSURE: 467600 0 0 0 0 0 0 0 0 0 GPRESSURE: 467600 0 0 0 0 0 0 0 0 0 PRESSAVG: 467600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467600 0 0 0 0 0 0 0 0 0 ENERGY: 467600 1772.5097 3369.2288 3534.0904 688.6480 -37.0900 -1133.3489 0.0000 25210.9553 4923.3606 38328.3538 300.7463 33404.9932 38365.1682 300.8833 PRESSURE: 467700 0 0 0 0 0 0 0 0 0 GPRESSURE: 467700 0 0 0 0 0 0 0 0 0 PRESSAVG: 467700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467700 0 0 0 0 0 0 0 0 0 ENERGY: 467700 1839.7855 3251.7522 3482.0915 754.3326 -36.1586 -1088.7629 0.0000 25219.3391 4841.3928 38263.7722 295.7392 33422.3794 38302.4587 299.5424 PRESSURE: 467800 0 0 0 0 0 0 0 0 0 GPRESSURE: 467800 0 0 0 0 0 0 0 0 0 PRESSAVG: 467800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467800 0 0 0 0 0 0 0 0 0 ENERGY: 467800 1700.3958 3325.9325 3472.4916 714.4284 -35.7222 -1064.7109 0.0000 25194.4187 4892.6715 38199.9053 298.8716 33307.2338 38247.8403 297.9858 PRESSURE: 467900 0 0 0 0 0 0 0 0 0 GPRESSURE: 467900 0 0 0 0 0 0 0 0 0 PRESSAVG: 467900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 467900 0 0 0 0 0 0 0 0 0 ENERGY: 467900 1753.6812 3336.7453 3473.8450 723.5490 -35.7616 -1088.0340 0.0000 25203.2574 4899.8368 38267.1192 299.3093 33367.2824 38305.4242 297.8611 PRESSURE: 468000 0 0 0 0 0 0 0 0 0 GPRESSURE: 468000 0 0 0 0 0 0 0 0 0 PRESSAVG: 468000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468000 0 0 0 0 0 0 0 0 0 TIMING: 468000 CPU: 6031.83, 0.0129027/step Wall: 6075.84, 0.0129933/step, 0.122714 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 468000 1730.4385 3349.3757 3503.2700 728.0172 -37.4551 -1087.9282 0.0000 25221.7632 4886.3102 38293.7914 298.4830 33407.4813 38334.1493 301.2728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 468000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 468000 WRITING COORDINATES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 468100 0 0 0 0 0 0 0 0 0 GPRESSURE: 468100 0 0 0 0 0 0 0 0 0 PRESSAVG: 468100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468100 0 0 0 0 0 0 0 0 0 ENERGY: 468100 1707.9159 3325.5070 3486.4871 705.0868 -36.8561 -1086.0461 0.0000 25204.0891 4961.0239 38267.2076 303.0470 33306.1837 38309.4233 300.2851 PRESSURE: 468200 0 0 0 0 0 0 0 0 0 GPRESSURE: 468200 0 0 0 0 0 0 0 0 0 PRESSAVG: 468200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468200 0 0 0 0 0 0 0 0 0 ENERGY: 468200 1764.5601 3326.7688 3471.7647 731.8237 -36.5106 -1116.5771 0.0000 25195.7342 4885.1401 38222.7039 298.4115 33337.5638 38264.2456 298.7217 LDB: ============= START OF LOAD BALANCING ============== 6079.82 LDB: ============== END OF LOAD BALANCING =============== 6079.82 LDB: =============== DONE WITH MIGRATION ================ 6079.82 PRESSURE: 468300 0 0 0 0 0 0 0 0 0 GPRESSURE: 468300 0 0 0 0 0 0 0 0 0 PRESSAVG: 468300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468300 0 0 0 0 0 0 0 0 0 ENERGY: 468300 1702.9228 3379.2387 3486.4328 723.8529 -37.0068 -1092.9868 0.0000 25191.1661 4863.9852 38217.6050 297.1193 33353.6198 38256.7967 298.6160 LDB: ============= START OF LOAD BALANCING ============== 6081.14 LDB: ============== END OF LOAD BALANCING =============== 6081.14 LDB: =============== DONE WITH MIGRATION ================ 6081.14 PRESSURE: 468400 0 0 0 0 0 0 0 0 0 GPRESSURE: 468400 0 0 0 0 0 0 0 0 0 PRESSAVG: 468400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468400 0 0 0 0 0 0 0 0 0 ENERGY: 468400 1753.0905 3338.3924 3513.7493 741.3335 -36.7216 -1112.7202 0.0000 25229.9309 4887.7489 38314.8037 298.5709 33427.0548 38347.7061 299.0125 PRESSURE: 468500 0 0 0 0 0 0 0 0 0 GPRESSURE: 468500 0 0 0 0 0 0 0 0 0 PRESSAVG: 468500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468500 0 0 0 0 0 0 0 0 0 ENERGY: 468500 1810.5094 3337.6370 3491.1114 745.5282 -36.7532 -1121.3653 0.0000 25240.9092 4820.2113 38287.7881 294.4453 33467.5768 38328.7515 299.9740 PRESSURE: 468600 0 0 0 0 0 0 0 0 0 GPRESSURE: 468600 0 0 0 0 0 0 0 0 0 PRESSAVG: 468600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468600 0 0 0 0 0 0 0 0 0 ENERGY: 468600 1734.2317 3316.3613 3502.0611 723.8022 -36.6995 -1117.3966 0.0000 25261.6308 4909.8940 38293.8851 299.9237 33383.9911 38335.8884 299.2371 PRESSURE: 468700 0 0 0 0 0 0 0 0 0 GPRESSURE: 468700 0 0 0 0 0 0 0 0 0 PRESSAVG: 468700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468700 0 0 0 0 0 0 0 0 0 ENERGY: 468700 1783.7971 3357.7334 3489.1326 700.8507 -37.4054 -1127.7220 0.0000 25239.2867 4908.9181 38314.5914 299.8640 33405.6732 38356.5383 301.6746 PRESSURE: 468800 0 0 0 0 0 0 0 0 0 GPRESSURE: 468800 0 0 0 0 0 0 0 0 0 PRESSAVG: 468800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468800 0 0 0 0 0 0 0 0 0 ENERGY: 468800 1730.6434 3363.5467 3499.7657 735.0827 -35.4334 -1144.8170 0.0000 25226.8716 4929.9115 38305.5713 301.1464 33375.6597 38345.5241 300.3781 PRESSURE: 468900 0 0 0 0 0 0 0 0 0 GPRESSURE: 468900 0 0 0 0 0 0 0 0 0 PRESSAVG: 468900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 468900 0 0 0 0 0 0 0 0 0 ENERGY: 468900 1770.1038 3283.8970 3480.6718 728.2973 -36.2837 -1131.5213 0.0000 25226.4191 5036.4349 38358.0189 307.6535 33321.5840 38398.1357 301.9746 PRESSURE: 469000 0 0 0 0 0 0 0 0 0 GPRESSURE: 469000 0 0 0 0 0 0 0 0 0 PRESSAVG: 469000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469000 0 0 0 0 0 0 0 0 0 TIMING: 469000 CPU: 6044.74, 0.0129089/step Wall: 6088.84, 0.0130017/step, 0.119182 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 469000 1733.4338 3364.1854 3491.8973 724.7288 -35.8268 -1099.6427 0.0000 25231.9904 5000.8130 38411.5792 305.4775 33410.7662 38457.1803 302.4686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 469000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 469000 WRITING COORDINATES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 469100 0 0 0 0 0 0 0 0 0 GPRESSURE: 469100 0 0 0 0 0 0 0 0 0 PRESSAVG: 469100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469100 0 0 0 0 0 0 0 0 0 ENERGY: 469100 1776.5169 3348.1056 3442.7104 725.0034 -36.0805 -1078.7804 0.0000 25223.5607 4929.7604 38330.7966 301.1372 33401.0361 38372.8552 302.2848 PRESSURE: 469200 0 0 0 0 0 0 0 0 0 GPRESSURE: 469200 0 0 0 0 0 0 0 0 0 PRESSAVG: 469200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469200 0 0 0 0 0 0 0 0 0 ENERGY: 469200 1816.6004 3367.4350 3530.0186 700.2266 -35.5804 -1108.7389 0.0000 25235.3894 4911.5677 38416.9185 300.0259 33505.3509 38456.0186 303.0890 PRESSURE: 469300 0 0 0 0 0 0 0 0 0 GPRESSURE: 469300 0 0 0 0 0 0 0 0 0 PRESSAVG: 469300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469300 0 0 0 0 0 0 0 0 0 ENERGY: 469300 1793.9256 3373.7782 3468.7255 717.7949 -34.9414 -1097.3880 0.0000 25235.2537 4973.4315 38430.5801 303.8049 33457.1486 38471.7484 303.2867 PRESSURE: 469400 0 0 0 0 0 0 0 0 0 GPRESSURE: 469400 0 0 0 0 0 0 0 0 0 PRESSAVG: 469400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469400 0 0 0 0 0 0 0 0 0 ENERGY: 469400 1741.8325 3365.2565 3515.0388 733.9064 -37.1978 -1068.9004 0.0000 25231.9996 5012.2445 38494.1803 306.1758 33481.9358 38530.8112 305.2554 PRESSURE: 469500 0 0 0 0 0 0 0 0 0 GPRESSURE: 469500 0 0 0 0 0 0 0 0 0 PRESSAVG: 469500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469500 0 0 0 0 0 0 0 0 0 ENERGY: 469500 1755.7320 3339.9693 3501.9097 718.6017 -37.3170 -1086.3123 0.0000 25216.9102 5003.2860 38412.7794 305.6286 33409.4935 38458.7856 303.6852 PRESSURE: 469600 0 0 0 0 0 0 0 0 0 GPRESSURE: 469600 0 0 0 0 0 0 0 0 0 PRESSAVG: 469600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469600 0 0 0 0 0 0 0 0 0 ENERGY: 469600 1782.7718 3327.9232 3490.9327 699.1541 -37.0556 -1097.7568 0.0000 25186.7023 4923.7266 38276.3982 300.7686 33352.6716 38314.5038 302.2014 PRESSURE: 469700 0 0 0 0 0 0 0 0 0 GPRESSURE: 469700 0 0 0 0 0 0 0 0 0 PRESSAVG: 469700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469700 0 0 0 0 0 0 0 0 0 ENERGY: 469700 1740.2150 3405.2742 3461.0342 670.9419 -36.4703 -1096.8979 0.0000 25196.7186 4966.2428 38307.0587 303.3658 33340.8159 38351.3657 300.5742 PRESSURE: 469800 0 0 0 0 0 0 0 0 0 GPRESSURE: 469800 0 0 0 0 0 0 0 0 0 PRESSAVG: 469800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469800 0 0 0 0 0 0 0 0 0 ENERGY: 469800 1768.1715 3360.9278 3494.6899 699.0920 -36.6576 -1151.0001 0.0000 25190.2288 4960.7572 38286.2096 303.0307 33325.4524 38330.2396 300.9997 PRESSURE: 469900 0 0 0 0 0 0 0 0 0 GPRESSURE: 469900 0 0 0 0 0 0 0 0 0 PRESSAVG: 469900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 469900 0 0 0 0 0 0 0 0 0 ENERGY: 469900 1757.8714 3330.3230 3512.1336 717.4930 -35.5988 -1100.3314 0.0000 25177.7987 4941.0774 38300.7670 301.8285 33359.6896 38342.8105 300.9794 PRESSURE: 470000 0 0 0 0 0 0 0 0 0 GPRESSURE: 470000 0 0 0 0 0 0 0 0 0 PRESSAVG: 470000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470000 0 0 0 0 0 0 0 0 0 TIMING: 470000 CPU: 6057.63, 0.0128845/step Wall: 6101.82, 0.0129784/step, 0.115363 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 470000 1766.7842 3377.7902 3492.3249 688.5530 -35.1152 -1126.2080 0.0000 25178.8780 4945.9686 38288.9756 302.1273 33343.0071 38332.2917 300.1899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 470100 0 0 0 0 0 0 0 0 0 GPRESSURE: 470100 0 0 0 0 0 0 0 0 0 PRESSAVG: 470100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470100 0 0 0 0 0 0 0 0 0 ENERGY: 470100 1789.8355 3309.3603 3497.1044 696.1207 -35.4053 -1132.0855 0.0000 25202.3041 4929.9969 38257.2312 301.1516 33327.2343 38298.5863 300.1345 PRESSURE: 470200 0 0 0 0 0 0 0 0 0 GPRESSURE: 470200 0 0 0 0 0 0 0 0 0 PRESSAVG: 470200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470200 0 0 0 0 0 0 0 0 0 ENERGY: 470200 1740.2763 3316.6044 3518.4616 703.9174 -34.5181 -1066.3198 0.0000 25203.0773 4851.4289 38232.9280 296.3523 33381.4991 38270.3274 299.1984 PRESSURE: 470300 0 0 0 0 0 0 0 0 0 GPRESSURE: 470300 0 0 0 0 0 0 0 0 0 PRESSAVG: 470300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470300 0 0 0 0 0 0 0 0 0 ENERGY: 470300 1769.1616 3325.8108 3498.9418 703.9876 -34.2596 -1114.0150 0.0000 25221.8475 4918.7545 38290.2292 300.4649 33371.4747 38329.6478 299.5279 PRESSURE: 470400 0 0 0 0 0 0 0 0 0 GPRESSURE: 470400 0 0 0 0 0 0 0 0 0 PRESSAVG: 470400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470400 0 0 0 0 0 0 0 0 0 ENERGY: 470400 1747.8424 3372.9983 3488.9274 701.3035 -35.4962 -1127.4254 0.0000 25217.2582 4882.7706 38248.1788 298.2668 33365.4082 38290.5429 299.5334 PRESSURE: 470500 0 0 0 0 0 0 0 0 0 GPRESSURE: 470500 0 0 0 0 0 0 0 0 0 PRESSAVG: 470500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470500 0 0 0 0 0 0 0 0 0 ENERGY: 470500 1777.1503 3337.9462 3497.6887 734.7479 -35.8222 -1096.1533 0.0000 25214.3622 4894.3623 38324.2821 298.9749 33429.9198 38360.9062 299.2310 PRESSURE: 470600 0 0 0 0 0 0 0 0 0 GPRESSURE: 470600 0 0 0 0 0 0 0 0 0 PRESSAVG: 470600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470600 0 0 0 0 0 0 0 0 0 ENERGY: 470600 1739.9950 3359.2444 3492.2489 707.2081 -34.3565 -1093.6278 0.0000 25199.4114 4982.0545 38352.1779 304.3316 33370.1235 38394.7269 302.7273 PRESSURE: 470700 0 0 0 0 0 0 0 0 0 GPRESSURE: 470700 0 0 0 0 0 0 0 0 0 PRESSAVG: 470700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470700 0 0 0 0 0 0 0 0 0 ENERGY: 470700 1783.9783 3370.8352 3501.5268 704.9286 -35.1466 -1086.8006 0.0000 25194.8964 4988.2006 38422.4187 304.7071 33434.2181 38461.5295 303.2138 PRESSURE: 470800 0 0 0 0 0 0 0 0 0 GPRESSURE: 470800 0 0 0 0 0 0 0 0 0 PRESSAVG: 470800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470800 0 0 0 0 0 0 0 0 0 ENERGY: 470800 1758.3095 3348.5480 3477.5317 672.6672 -35.2475 -1100.4242 0.0000 25224.8096 4986.4417 38332.6361 304.5996 33346.1943 38375.5554 303.2977 PRESSURE: 470900 0 0 0 0 0 0 0 0 0 GPRESSURE: 470900 0 0 0 0 0 0 0 0 0 PRESSAVG: 470900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 470900 0 0 0 0 0 0 0 0 0 ENERGY: 470900 1798.0610 3406.5468 3459.6246 699.7422 -36.1409 -1088.1833 0.0000 25189.8571 4910.8489 38340.3565 299.9820 33429.5075 38378.9271 302.4936 PRESSURE: 471000 0 0 0 0 0 0 0 0 0 GPRESSURE: 471000 0 0 0 0 0 0 0 0 0 PRESSAVG: 471000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471000 0 0 0 0 0 0 0 0 0 TIMING: 471000 CPU: 6070.52, 0.0128883/step Wall: 6114.8, 0.0129787/step, 0.111761 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 471000 1725.8360 3285.3999 3464.7466 754.2225 -36.9229 -1043.7691 0.0000 25194.7429 4951.3112 38295.5670 302.4536 33344.2559 38333.9995 301.7560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 471000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 471000 WRITING COORDINATES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471100 0 0 0 0 0 0 0 0 0 GPRESSURE: 471100 0 0 0 0 0 0 0 0 0 PRESSAVG: 471100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471100 0 0 0 0 0 0 0 0 0 ENERGY: 471100 1731.1352 3331.9005 3492.3531 719.3500 -36.7779 -1155.1198 0.0000 25237.4768 4979.8197 38300.1375 304.1951 33320.3178 38337.3364 300.8371 PRESSURE: 471200 0 0 0 0 0 0 0 0 0 GPRESSURE: 471200 0 0 0 0 0 0 0 0 0 PRESSAVG: 471200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471200 0 0 0 0 0 0 0 0 0 ENERGY: 471200 1736.7151 3384.6714 3476.3008 718.1657 -36.5659 -1036.4824 0.0000 25205.7537 4927.9214 38376.4798 301.0249 33448.5584 38411.5353 303.1599 PRESSURE: 471300 0 0 0 0 0 0 0 0 0 GPRESSURE: 471300 0 0 0 0 0 0 0 0 0 PRESSAVG: 471300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471300 0 0 0 0 0 0 0 0 0 ENERGY: 471300 1800.8949 3332.6676 3457.4540 737.6360 -36.0400 -1119.0620 0.0000 25218.7369 4962.3297 38354.6172 303.1267 33392.2875 38396.4615 300.1745 PRESSURE: 471400 0 0 0 0 0 0 0 0 0 GPRESSURE: 471400 0 0 0 0 0 0 0 0 0 PRESSAVG: 471400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471400 0 0 0 0 0 0 0 0 0 ENERGY: 471400 1795.8263 3391.6741 3477.4513 703.0747 -36.7977 -1060.4484 0.0000 25189.3323 4930.8930 38391.0056 301.2064 33460.1126 38428.9758 303.7144 PRESSURE: 471500 0 0 0 0 0 0 0 0 0 GPRESSURE: 471500 0 0 0 0 0 0 0 0 0 PRESSAVG: 471500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471500 0 0 0 0 0 0 0 0 0 ENERGY: 471500 1787.5361 3343.0934 3487.4246 675.9834 -35.4887 -1136.9862 0.0000 25203.8854 4984.4475 38309.8955 304.4778 33325.4481 38346.7599 303.0484 PRESSURE: 471600 0 0 0 0 0 0 0 0 0 GPRESSURE: 471600 0 0 0 0 0 0 0 0 0 PRESSAVG: 471600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471600 0 0 0 0 0 0 0 0 0 ENERGY: 471600 1741.4235 3291.8948 3541.5339 706.9459 -36.1242 -1112.7365 0.0000 25207.5471 4895.0708 38235.5552 299.0182 33340.4844 38278.0010 299.9676 PRESSURE: 471700 0 0 0 0 0 0 0 0 0 GPRESSURE: 471700 0 0 0 0 0 0 0 0 0 PRESSAVG: 471700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471700 0 0 0 0 0 0 0 0 0 ENERGY: 471700 1747.9140 3354.1657 3515.1390 697.8787 -36.0640 -1125.1779 0.0000 25213.2589 4909.0620 38276.1765 299.8728 33367.1144 38312.9986 300.0677 PRESSURE: 471800 0 0 0 0 0 0 0 0 0 GPRESSURE: 471800 0 0 0 0 0 0 0 0 0 PRESSAVG: 471800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471800 0 0 0 0 0 0 0 0 0 ENERGY: 471800 1712.8016 3291.5170 3509.2335 720.8397 -36.5805 -1057.5476 0.0000 25209.2162 4944.3373 38293.8172 302.0276 33349.4799 38337.6921 299.7668 PRESSURE: 471900 0 0 0 0 0 0 0 0 0 GPRESSURE: 471900 0 0 0 0 0 0 0 0 0 PRESSAVG: 471900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 471900 0 0 0 0 0 0 0 0 0 ENERGY: 471900 1743.8152 3327.9465 3466.1212 731.6111 -36.7801 -1093.6111 0.0000 25231.0995 4946.8367 38317.0390 302.1803 33370.2023 38358.7729 300.7319 PRESSURE: 472000 0 0 0 0 0 0 0 0 0 GPRESSURE: 472000 0 0 0 0 0 0 0 0 0 PRESSAVG: 472000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472000 0 0 0 0 0 0 0 0 0 TIMING: 472000 CPU: 6083.41, 0.0128959/step Wall: 6127.79, 0.0129884/step, 0.108237 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 472000 1730.8943 3327.1368 3497.6607 730.7544 -36.4328 -1132.4831 0.0000 25208.6461 5049.2607 38375.4370 308.4369 33326.1763 38419.1304 302.8311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 472000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 472000 WRITING COORDINATES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 472100 0 0 0 0 0 0 0 0 0 GPRESSURE: 472100 0 0 0 0 0 0 0 0 0 PRESSAVG: 472100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472100 0 0 0 0 0 0 0 0 0 ENERGY: 472100 1807.9285 3316.8699 3515.5949 714.5995 -37.1235 -1185.5935 0.0000 25226.5424 4954.1523 38312.9704 302.6272 33358.8181 38359.0009 303.0567 PRESSURE: 472200 0 0 0 0 0 0 0 0 0 GPRESSURE: 472200 0 0 0 0 0 0 0 0 0 PRESSAVG: 472200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472200 0 0 0 0 0 0 0 0 0 ENERGY: 472200 1770.6880 3416.2056 3471.4770 683.9347 -37.4163 -1127.1850 0.0000 25234.7691 4929.2957 38341.7688 301.1088 33412.4731 38377.9943 301.6042 LDB: ============= START OF LOAD BALANCING ============== 6131.76 LDB: ============== END OF LOAD BALANCING =============== 6131.76 LDB: =============== DONE WITH MIGRATION ================ 6131.76 PRESSURE: 472300 0 0 0 0 0 0 0 0 0 GPRESSURE: 472300 0 0 0 0 0 0 0 0 0 PRESSAVG: 472300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472300 0 0 0 0 0 0 0 0 0 ENERGY: 472300 1805.0746 3374.9270 3487.6864 717.7106 -38.1818 -1099.8381 0.0000 25201.4009 4896.1205 38344.9000 299.0823 33448.7795 38386.9509 303.0492 LDB: ============= START OF LOAD BALANCING ============== 6133.08 LDB: ============== END OF LOAD BALANCING =============== 6133.08 LDB: =============== DONE WITH MIGRATION ================ 6133.08 PRESSURE: 472400 0 0 0 0 0 0 0 0 0 GPRESSURE: 472400 0 0 0 0 0 0 0 0 0 PRESSAVG: 472400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472400 0 0 0 0 0 0 0 0 0 ENERGY: 472400 1735.4466 3342.1267 3492.0786 726.4039 -38.9323 -1073.1441 0.0000 25196.0306 4905.0250 38285.0349 299.6262 33380.0099 38324.3846 300.3510 PRESSURE: 472500 0 0 0 0 0 0 0 0 0 GPRESSURE: 472500 0 0 0 0 0 0 0 0 0 PRESSAVG: 472500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472500 0 0 0 0 0 0 0 0 0 ENERGY: 472500 1770.4828 3353.9007 3485.7817 714.6970 -38.6371 -1090.9034 0.0000 25204.7244 4941.2848 38341.3309 301.8412 33400.0461 38386.4930 300.8584 PRESSURE: 472600 0 0 0 0 0 0 0 0 0 GPRESSURE: 472600 0 0 0 0 0 0 0 0 0 PRESSAVG: 472600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472600 0 0 0 0 0 0 0 0 0 ENERGY: 472600 1772.3487 3267.4725 3489.4066 757.6025 -36.7279 -1120.0736 0.0000 25214.5621 4979.9350 38324.5259 304.2021 33344.5910 38374.0594 302.1568 PRESSURE: 472700 0 0 0 0 0 0 0 0 0 GPRESSURE: 472700 0 0 0 0 0 0 0 0 0 PRESSAVG: 472700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472700 0 0 0 0 0 0 0 0 0 ENERGY: 472700 1702.6026 3336.5168 3500.7604 703.3303 -36.6101 -1117.5798 0.0000 25209.8605 5062.0302 38360.9108 309.2170 33298.8806 38404.8248 303.0652 PRESSURE: 472800 0 0 0 0 0 0 0 0 0 GPRESSURE: 472800 0 0 0 0 0 0 0 0 0 PRESSAVG: 472800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472800 0 0 0 0 0 0 0 0 0 ENERGY: 472800 1774.1542 3323.3645 3476.0888 744.2389 -37.8105 -1106.9291 0.0000 25203.7089 4844.2747 38221.0904 295.9153 33376.8158 38261.3292 302.3124 PRESSURE: 472900 0 0 0 0 0 0 0 0 0 GPRESSURE: 472900 0 0 0 0 0 0 0 0 0 PRESSAVG: 472900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 472900 0 0 0 0 0 0 0 0 0 ENERGY: 472900 1783.4878 3316.5068 3482.7143 695.6815 -37.0350 -1145.4716 0.0000 25203.7969 4891.0965 38190.7772 298.7754 33299.6808 38229.5473 299.1518 PRESSURE: 473000 0 0 0 0 0 0 0 0 0 GPRESSURE: 473000 0 0 0 0 0 0 0 0 0 PRESSAVG: 473000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473000 0 0 0 0 0 0 0 0 0 TIMING: 473000 CPU: 6096.32, 0.0129092/step Wall: 6140.79, 0.0130021/step, 0.104739 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 473000 1780.4982 3306.3483 3474.4206 722.0051 -36.6531 -1076.3674 0.0000 25191.1571 4909.1453 38270.5540 299.8779 33361.4087 38313.9457 300.2046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 473000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 473000 WRITING COORDINATES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 473100 0 0 0 0 0 0 0 0 0 GPRESSURE: 473100 0 0 0 0 0 0 0 0 0 PRESSAVG: 473100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473100 0 0 0 0 0 0 0 0 0 ENERGY: 473100 1729.5809 3334.3714 3482.8244 717.7375 -36.9547 -1139.5236 0.0000 25204.9712 4916.7927 38209.7999 300.3451 33293.0071 38249.3340 299.9624 PRESSURE: 473200 0 0 0 0 0 0 0 0 0 GPRESSURE: 473200 0 0 0 0 0 0 0 0 0 PRESSAVG: 473200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473200 0 0 0 0 0 0 0 0 0 ENERGY: 473200 1739.8595 3327.6922 3498.8137 727.6441 -37.1018 -1122.5518 0.0000 25218.7117 4940.0551 38293.1226 301.7661 33353.0675 38336.3292 299.1874 PRESSURE: 473300 0 0 0 0 0 0 0 0 0 GPRESSURE: 473300 0 0 0 0 0 0 0 0 0 PRESSAVG: 473300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473300 0 0 0 0 0 0 0 0 0 ENERGY: 473300 1784.3459 3264.7910 3523.0294 710.2289 -37.1656 -1065.0701 0.0000 25199.9381 4892.4872 38272.5849 298.8604 33380.0976 38306.2751 301.0684 PRESSURE: 473400 0 0 0 0 0 0 0 0 0 GPRESSURE: 473400 0 0 0 0 0 0 0 0 0 PRESSAVG: 473400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473400 0 0 0 0 0 0 0 0 0 ENERGY: 473400 1758.3385 3297.0809 3488.3107 715.9807 -36.0838 -1098.2380 0.0000 25193.8101 4910.6033 38229.8023 299.9670 33319.1990 38271.3595 299.0487 PRESSURE: 473500 0 0 0 0 0 0 0 0 0 GPRESSURE: 473500 0 0 0 0 0 0 0 0 0 PRESSAVG: 473500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473500 0 0 0 0 0 0 0 0 0 ENERGY: 473500 1713.7293 3334.3765 3525.0947 689.6430 -35.7875 -1101.3034 0.0000 25205.4490 4914.8489 38246.0506 300.2263 33331.2017 38286.5389 300.0716 PRESSURE: 473600 0 0 0 0 0 0 0 0 0 GPRESSURE: 473600 0 0 0 0 0 0 0 0 0 PRESSAVG: 473600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473600 0 0 0 0 0 0 0 0 0 ENERGY: 473600 1750.1794 3240.4310 3511.5630 734.9542 -37.1410 -1080.4636 0.0000 25197.9253 4915.6334 38233.0817 300.2742 33317.4483 38267.6284 300.0557 PRESSURE: 473700 0 0 0 0 0 0 0 0 0 GPRESSURE: 473700 0 0 0 0 0 0 0 0 0 PRESSAVG: 473700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473700 0 0 0 0 0 0 0 0 0 ENERGY: 473700 1783.2686 3326.9271 3475.5462 701.8820 -36.8981 -1094.6304 0.0000 25209.1530 4831.3446 38196.5930 295.1254 33365.2484 38238.4349 299.4065 PRESSURE: 473800 0 0 0 0 0 0 0 0 0 GPRESSURE: 473800 0 0 0 0 0 0 0 0 0 PRESSAVG: 473800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473800 0 0 0 0 0 0 0 0 0 ENERGY: 473800 1765.7038 3275.4397 3517.5245 723.0407 -35.6594 -1115.6176 0.0000 25208.6420 4858.5093 38197.5831 296.7848 33339.0738 38236.3409 298.3725 PRESSURE: 473900 0 0 0 0 0 0 0 0 0 GPRESSURE: 473900 0 0 0 0 0 0 0 0 0 PRESSAVG: 473900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 473900 0 0 0 0 0 0 0 0 0 ENERGY: 473900 1636.9202 3319.9725 3523.1642 743.4521 -37.0679 -1080.9890 0.0000 25191.3478 4880.8152 38177.6152 298.1474 33296.8000 38217.8184 297.7387 PRESSURE: 474000 0 0 0 0 0 0 0 0 0 GPRESSURE: 474000 0 0 0 0 0 0 0 0 0 PRESSAVG: 474000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474000 0 0 0 0 0 0 0 0 0 TIMING: 474000 CPU: 6109.21, 0.0128899/step Wall: 6153.77, 0.0129812/step, 0.100965 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 474000 1716.2693 3318.1789 3506.0537 711.8405 -38.4506 -1132.4438 0.0000 25217.1914 4836.9160 38135.5554 295.4658 33298.6393 38179.7286 297.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 474000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 474000 WRITING COORDINATES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 474100 0 0 0 0 0 0 0 0 0 GPRESSURE: 474100 0 0 0 0 0 0 0 0 0 PRESSAVG: 474100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474100 0 0 0 0 0 0 0 0 0 ENERGY: 474100 1723.1521 3252.8174 3496.4278 747.3936 -38.9929 -1100.0835 0.0000 25188.3339 4815.9422 38084.9907 294.1846 33269.0485 38120.2664 296.3589 PRESSURE: 474200 0 0 0 0 0 0 0 0 0 GPRESSURE: 474200 0 0 0 0 0 0 0 0 0 PRESSAVG: 474200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474200 0 0 0 0 0 0 0 0 0 ENERGY: 474200 1759.9332 3300.3236 3460.6267 707.3208 -39.3974 -1131.2903 0.0000 25209.5963 4887.8699 38154.9828 298.5783 33267.1129 38198.6711 296.3527 PRESSURE: 474300 0 0 0 0 0 0 0 0 0 GPRESSURE: 474300 0 0 0 0 0 0 0 0 0 PRESSAVG: 474300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474300 0 0 0 0 0 0 0 0 0 ENERGY: 474300 1716.1212 3331.8811 3473.8209 704.1802 -38.0865 -1073.4754 0.0000 25191.0178 4868.3204 38173.7797 297.3841 33305.4592 38210.0245 296.0361 PRESSURE: 474400 0 0 0 0 0 0 0 0 0 GPRESSURE: 474400 0 0 0 0 0 0 0 0 0 PRESSAVG: 474400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474400 0 0 0 0 0 0 0 0 0 ENERGY: 474400 1741.7609 3305.2190 3476.4604 718.5857 -36.9874 -1123.8578 0.0000 25211.3524 4832.2787 38124.8118 295.1825 33292.5332 38164.1307 297.2059 PRESSURE: 474500 0 0 0 0 0 0 0 0 0 GPRESSURE: 474500 0 0 0 0 0 0 0 0 0 PRESSAVG: 474500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474500 0 0 0 0 0 0 0 0 0 ENERGY: 474500 1729.9005 3307.3084 3512.2819 700.9398 -36.3971 -1095.3017 0.0000 25194.2377 4877.9504 38190.9198 297.9724 33312.9694 38233.2321 296.2958 PRESSURE: 474600 0 0 0 0 0 0 0 0 0 GPRESSURE: 474600 0 0 0 0 0 0 0 0 0 PRESSAVG: 474600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474600 0 0 0 0 0 0 0 0 0 ENERGY: 474600 1713.1473 3320.1312 3488.9212 723.5164 -38.0087 -1110.4850 0.0000 25211.3699 4884.1472 38192.7397 298.3509 33308.5924 38231.2511 296.2453 PRESSURE: 474700 0 0 0 0 0 0 0 0 0 GPRESSURE: 474700 0 0 0 0 0 0 0 0 0 PRESSAVG: 474700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474700 0 0 0 0 0 0 0 0 0 ENERGY: 474700 1685.7482 3323.0944 3463.9463 745.1734 -37.9096 -1097.1687 0.0000 25232.7104 4916.6113 38232.2057 300.3340 33315.5944 38277.9923 297.7126 PRESSURE: 474800 0 0 0 0 0 0 0 0 0 GPRESSURE: 474800 0 0 0 0 0 0 0 0 0 PRESSAVG: 474800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474800 0 0 0 0 0 0 0 0 0 ENERGY: 474800 1765.9894 3290.9581 3490.0516 720.8175 -38.9421 -1132.8247 0.0000 25233.6551 4943.2880 38272.9928 301.9635 33329.7048 38311.3742 299.8547 PRESSURE: 474900 0 0 0 0 0 0 0 0 0 GPRESSURE: 474900 0 0 0 0 0 0 0 0 0 PRESSAVG: 474900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 474900 0 0 0 0 0 0 0 0 0 ENERGY: 474900 1736.1056 3286.7869 3512.4305 731.1132 -37.1597 -1103.8515 0.0000 25233.9333 4919.6304 38278.9887 300.5184 33359.3583 38315.2966 301.2731 PRESSURE: 475000 0 0 0 0 0 0 0 0 0 GPRESSURE: 475000 0 0 0 0 0 0 0 0 0 PRESSAVG: 475000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475000 0 0 0 0 0 0 0 0 0 TIMING: 475000 CPU: 6122.13, 0.0129168/step Wall: 6166.78, 0.01301/step, 0.0975752 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 475000 1751.2671 3305.4032 3510.4256 768.2683 -37.9855 -1085.5031 0.0000 25236.3909 4864.2698 38312.5363 297.1367 33448.2665 38346.4674 300.0891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 475100 0 0 0 0 0 0 0 0 0 GPRESSURE: 475100 0 0 0 0 0 0 0 0 0 PRESSAVG: 475100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475100 0 0 0 0 0 0 0 0 0 ENERGY: 475100 1800.6941 3344.5758 3470.5286 708.7718 -38.5009 -1130.3119 0.0000 25232.7777 4838.5942 38227.1294 295.5683 33388.5352 38268.7250 299.3635 PRESSURE: 475200 0 0 0 0 0 0 0 0 0 GPRESSURE: 475200 0 0 0 0 0 0 0 0 0 PRESSAVG: 475200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475200 0 0 0 0 0 0 0 0 0 ENERGY: 475200 1791.1056 3302.7187 3477.7979 668.2277 -37.6574 -1071.4482 0.0000 25202.6993 4813.8154 38147.2591 294.0546 33333.4437 38189.3381 297.4367 PRESSURE: 475300 0 0 0 0 0 0 0 0 0 GPRESSURE: 475300 0 0 0 0 0 0 0 0 0 PRESSAVG: 475300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475300 0 0 0 0 0 0 0 0 0 ENERGY: 475300 1776.4825 3274.8156 3475.9740 674.6205 -37.4844 -1064.8440 0.0000 25180.5911 4868.7959 38148.9513 297.4132 33280.1554 38184.7417 296.8269 PRESSURE: 475400 0 0 0 0 0 0 0 0 0 GPRESSURE: 475400 0 0 0 0 0 0 0 0 0 PRESSAVG: 475400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475400 0 0 0 0 0 0 0 0 0 ENERGY: 475400 1766.0513 3232.4842 3491.6553 726.5464 -39.4174 -1095.3244 0.0000 25224.1690 4835.6496 38141.8141 295.3884 33306.1645 38181.7404 295.9161 PRESSURE: 475500 0 0 0 0 0 0 0 0 0 GPRESSURE: 475500 0 0 0 0 0 0 0 0 0 PRESSAVG: 475500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475500 0 0 0 0 0 0 0 0 0 ENERGY: 475500 1741.6291 3341.5691 3487.0177 716.3392 -38.7944 -1136.0829 0.0000 25217.6457 4812.3775 38141.7010 293.9668 33329.3235 38180.5632 296.1035 PRESSURE: 475600 0 0 0 0 0 0 0 0 0 GPRESSURE: 475600 0 0 0 0 0 0 0 0 0 PRESSAVG: 475600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475600 0 0 0 0 0 0 0 0 0 ENERGY: 475600 1723.9999 3302.3908 3489.3722 717.7543 -38.2897 -1124.5274 0.0000 25231.3694 4921.9578 38224.0272 300.6606 33302.0694 38269.0803 298.2453 PRESSURE: 475700 0 0 0 0 0 0 0 0 0 GPRESSURE: 475700 0 0 0 0 0 0 0 0 0 PRESSAVG: 475700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475700 0 0 0 0 0 0 0 0 0 ENERGY: 475700 1789.3742 3294.9507 3464.1044 706.1587 -37.2539 -1079.3534 0.0000 25219.4604 4829.0127 38186.4538 294.9830 33357.4411 38226.4172 297.2642 PRESSURE: 475800 0 0 0 0 0 0 0 0 0 GPRESSURE: 475800 0 0 0 0 0 0 0 0 0 PRESSAVG: 475800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475800 0 0 0 0 0 0 0 0 0 ENERGY: 475800 1754.1832 3344.7641 3496.3368 685.4159 -38.4177 -1120.7078 0.0000 25209.8178 4843.1719 38174.5642 295.8479 33331.3923 38213.7630 297.6935 PRESSURE: 475900 0 0 0 0 0 0 0 0 0 GPRESSURE: 475900 0 0 0 0 0 0 0 0 0 PRESSAVG: 475900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 475900 0 0 0 0 0 0 0 0 0 ENERGY: 475900 1693.0425 3281.6731 3502.3044 705.4408 -37.8275 -1043.5602 0.0000 25194.8697 4877.9847 38173.9274 297.9745 33295.9427 38216.2745 296.4544 PRESSURE: 476000 0 0 0 0 0 0 0 0 0 GPRESSURE: 476000 0 0 0 0 0 0 0 0 0 PRESSAVG: 476000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476000 0 0 0 0 0 0 0 0 0 TIMING: 476000 CPU: 6135.01, 0.0128825/step Wall: 6179.76, 0.0129744/step, 0.0937041 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 476000 1790.7865 3312.3063 3462.0452 725.6230 -38.0329 -1127.4921 0.0000 25216.5031 4890.0709 38231.8099 298.7127 33341.7390 38273.3706 298.3085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 476000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 476000 WRITING COORDINATES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 476100 0 0 0 0 0 0 0 0 0 GPRESSURE: 476100 0 0 0 0 0 0 0 0 0 PRESSAVG: 476100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476100 0 0 0 0 0 0 0 0 0 ENERGY: 476100 1745.5741 3310.9943 3461.0066 702.6001 -37.4949 -1065.5977 0.0000 25219.0167 4912.8261 38248.9253 300.1028 33336.0992 38293.5455 300.4700 PRESSURE: 476200 0 0 0 0 0 0 0 0 0 GPRESSURE: 476200 0 0 0 0 0 0 0 0 0 PRESSAVG: 476200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476200 0 0 0 0 0 0 0 0 0 ENERGY: 476200 1734.7165 3310.4052 3412.4477 697.0520 -37.7195 -1102.0348 0.0000 25212.3321 4893.3782 38120.5773 298.9148 33227.1991 38160.6657 298.5518 LDB: ============= START OF LOAD BALANCING ============== 6183.73 LDB: ============== END OF LOAD BALANCING =============== 6183.73 LDB: =============== DONE WITH MIGRATION ================ 6183.73 PRESSURE: 476300 0 0 0 0 0 0 0 0 0 GPRESSURE: 476300 0 0 0 0 0 0 0 0 0 PRESSAVG: 476300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476300 0 0 0 0 0 0 0 0 0 ENERGY: 476300 1768.3759 3360.2794 3497.8943 690.6099 -37.3089 -1124.4853 0.0000 25198.8688 4806.8635 38161.0975 293.6300 33354.2341 38198.8974 295.1071 LDB: ============= START OF LOAD BALANCING ============== 6185.04 LDB: ============== END OF LOAD BALANCING =============== 6185.04 LDB: =============== DONE WITH MIGRATION ================ 6185.04 PRESSURE: 476400 0 0 0 0 0 0 0 0 0 GPRESSURE: 476400 0 0 0 0 0 0 0 0 0 PRESSAVG: 476400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476400 0 0 0 0 0 0 0 0 0 ENERGY: 476400 1737.2358 3295.2870 3486.7488 693.5479 -36.7532 -1105.9846 0.0000 25189.6779 4934.6289 38194.3885 301.4346 33259.7596 38231.1941 297.1176 PRESSURE: 476500 0 0 0 0 0 0 0 0 0 GPRESSURE: 476500 0 0 0 0 0 0 0 0 0 PRESSAVG: 476500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476500 0 0 0 0 0 0 0 0 0 ENERGY: 476500 1779.5393 3380.2444 3505.2167 668.2893 -37.9815 -1108.7969 0.0000 25199.6578 4822.1435 38208.3127 294.5634 33386.1692 38247.5368 299.2649 PRESSURE: 476600 0 0 0 0 0 0 0 0 0 GPRESSURE: 476600 0 0 0 0 0 0 0 0 0 PRESSAVG: 476600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476600 0 0 0 0 0 0 0 0 0 ENERGY: 476600 1735.5040 3317.4699 3468.0058 695.9211 -38.5727 -1075.0322 0.0000 25223.0440 4876.0439 38202.3839 297.8559 33326.3399 38244.8025 298.0489 PRESSURE: 476700 0 0 0 0 0 0 0 0 0 GPRESSURE: 476700 0 0 0 0 0 0 0 0 0 PRESSAVG: 476700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476700 0 0 0 0 0 0 0 0 0 ENERGY: 476700 1705.5893 3246.2574 3503.4634 760.0725 -38.0263 -1070.8132 0.0000 25202.7096 4952.6262 38261.8789 302.5340 33309.2527 38301.6880 299.5109 PRESSURE: 476800 0 0 0 0 0 0 0 0 0 GPRESSURE: 476800 0 0 0 0 0 0 0 0 0 PRESSAVG: 476800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476800 0 0 0 0 0 0 0 0 0 ENERGY: 476800 1767.6952 3345.3375 3502.7128 725.6373 -37.0883 -1086.3877 0.0000 25193.6372 4842.7689 38254.3130 295.8233 33411.5441 38293.1380 300.1032 PRESSURE: 476900 0 0 0 0 0 0 0 0 0 GPRESSURE: 476900 0 0 0 0 0 0 0 0 0 PRESSAVG: 476900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 476900 0 0 0 0 0 0 0 0 0 ENERGY: 476900 1752.5709 3342.0059 3467.6335 740.2931 -36.4701 -1133.4624 0.0000 25195.2243 4947.2404 38275.0355 302.2050 33327.7952 38316.5224 302.0126 PRESSURE: 477000 0 0 0 0 0 0 0 0 0 GPRESSURE: 477000 0 0 0 0 0 0 0 0 0 PRESSAVG: 477000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477000 0 0 0 0 0 0 0 0 0 TIMING: 477000 CPU: 6147.91, 0.0129014/step Wall: 6192.75, 0.0129948/step, 0.0902417 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 477000 1705.7104 3391.7787 3474.5741 711.3963 -38.1499 -1133.8073 0.0000 25212.9603 4918.8629 38243.3255 300.4715 33324.4626 38282.4377 300.4741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 477000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 477000 WRITING COORDINATES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 477100 0 0 0 0 0 0 0 0 0 GPRESSURE: 477100 0 0 0 0 0 0 0 0 0 PRESSAVG: 477100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477100 0 0 0 0 0 0 0 0 0 ENERGY: 477100 1769.1172 3287.1593 3471.3841 723.4087 -37.5265 -1084.8973 0.0000 25192.1025 4889.7070 38210.4551 298.6905 33320.7480 38250.5618 299.8517 PRESSURE: 477200 0 0 0 0 0 0 0 0 0 GPRESSURE: 477200 0 0 0 0 0 0 0 0 0 PRESSAVG: 477200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477200 0 0 0 0 0 0 0 0 0 ENERGY: 477200 1798.3854 3275.9907 3495.2608 727.4554 -39.1666 -1074.4544 0.0000 25190.6830 4928.0921 38302.2464 301.0353 33374.1543 38337.1770 300.5283 PRESSURE: 477300 0 0 0 0 0 0 0 0 0 GPRESSURE: 477300 0 0 0 0 0 0 0 0 0 PRESSAVG: 477300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477300 0 0 0 0 0 0 0 0 0 ENERGY: 477300 1769.9164 3345.7376 3481.2567 704.2605 -39.0264 -1125.4130 0.0000 25216.3097 4909.7297 38262.7711 299.9136 33353.0414 38303.6479 301.1540 PRESSURE: 477400 0 0 0 0 0 0 0 0 0 GPRESSURE: 477400 0 0 0 0 0 0 0 0 0 PRESSAVG: 477400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477400 0 0 0 0 0 0 0 0 0 ENERGY: 477400 1792.2609 3344.3011 3471.3450 703.1966 -37.7421 -1090.1626 0.0000 25203.5687 4862.9811 38249.7486 297.0579 33386.7675 38291.1585 299.7658 PRESSURE: 477500 0 0 0 0 0 0 0 0 0 GPRESSURE: 477500 0 0 0 0 0 0 0 0 0 PRESSAVG: 477500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477500 0 0 0 0 0 0 0 0 0 ENERGY: 477500 1771.1639 3300.9605 3508.3744 693.4513 -35.8465 -1075.4463 0.0000 25203.4955 4892.4723 38258.6251 298.8594 33366.1529 38296.9017 300.4269 PRESSURE: 477600 0 0 0 0 0 0 0 0 0 GPRESSURE: 477600 0 0 0 0 0 0 0 0 0 PRESSAVG: 477600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477600 0 0 0 0 0 0 0 0 0 ENERGY: 477600 1775.5630 3387.2484 3486.7593 711.8576 -36.4692 -1168.5191 0.0000 25225.3667 4920.7848 38302.5914 300.5889 33381.8066 38342.6198 300.2811 PRESSURE: 477700 0 0 0 0 0 0 0 0 0 GPRESSURE: 477700 0 0 0 0 0 0 0 0 0 PRESSAVG: 477700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477700 0 0 0 0 0 0 0 0 0 ENERGY: 477700 1785.0063 3340.1844 3487.4755 721.5924 -36.3808 -1107.7878 0.0000 25242.2112 4922.7282 38355.0294 300.7076 33432.3012 38391.9674 302.4983 PRESSURE: 477800 0 0 0 0 0 0 0 0 0 GPRESSURE: 477800 0 0 0 0 0 0 0 0 0 PRESSAVG: 477800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477800 0 0 0 0 0 0 0 0 0 ENERGY: 477800 1764.8045 3326.0109 3480.0780 719.2877 -36.7451 -1121.9011 0.0000 25241.2201 4995.4918 38368.2468 305.1524 33372.7550 38409.8764 302.0858 PRESSURE: 477900 0 0 0 0 0 0 0 0 0 GPRESSURE: 477900 0 0 0 0 0 0 0 0 0 PRESSAVG: 477900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 477900 0 0 0 0 0 0 0 0 0 ENERGY: 477900 1812.3583 3335.9511 3466.9731 687.3140 -36.7803 -1102.0587 0.0000 25227.9729 4942.5415 38334.2719 301.9179 33391.7304 38378.2895 302.0160 PRESSURE: 478000 0 0 0 0 0 0 0 0 0 GPRESSURE: 478000 0 0 0 0 0 0 0 0 0 PRESSAVG: 478000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478000 0 0 0 0 0 0 0 0 0 TIMING: 478000 CPU: 6160.79, 0.0128802/step Wall: 6205.73, 0.01298/step, 0.0865333 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 478000 1816.5092 3351.2475 3482.2421 708.1529 -37.2638 -1103.8243 0.0000 25205.2308 4911.0273 38333.3218 299.9929 33422.2945 38375.5123 302.3808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 478000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 478000 WRITING COORDINATES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 478100 0 0 0 0 0 0 0 0 0 GPRESSURE: 478100 0 0 0 0 0 0 0 0 0 PRESSAVG: 478100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478100 0 0 0 0 0 0 0 0 0 ENERGY: 478100 1758.0385 3367.9418 3516.0329 715.3442 -36.5870 -1078.3598 0.0000 25217.9679 4893.2253 38353.6037 298.9054 33460.3784 38391.8387 302.5140 PRESSURE: 478200 0 0 0 0 0 0 0 0 0 GPRESSURE: 478200 0 0 0 0 0 0 0 0 0 PRESSAVG: 478200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478200 0 0 0 0 0 0 0 0 0 ENERGY: 478200 1778.7891 3368.9114 3476.6252 715.6442 -37.8722 -1143.7152 0.0000 25235.3374 4975.3928 38369.1128 303.9247 33393.7200 38414.2803 302.4524 PRESSURE: 478300 0 0 0 0 0 0 0 0 0 GPRESSURE: 478300 0 0 0 0 0 0 0 0 0 PRESSAVG: 478300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478300 0 0 0 0 0 0 0 0 0 ENERGY: 478300 1748.5313 3347.9816 3462.9993 753.4996 -38.5839 -1099.1026 0.0000 25214.6077 4905.8198 38295.7528 299.6748 33389.9330 38333.9547 301.0891 PRESSURE: 478400 0 0 0 0 0 0 0 0 0 GPRESSURE: 478400 0 0 0 0 0 0 0 0 0 PRESSAVG: 478400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478400 0 0 0 0 0 0 0 0 0 ENERGY: 478400 1739.2137 3388.4205 3493.9977 731.6655 -39.0475 -1111.7885 0.0000 25213.8757 4928.2171 38344.5542 301.0429 33416.3371 38388.6049 301.8609 PRESSURE: 478500 0 0 0 0 0 0 0 0 0 GPRESSURE: 478500 0 0 0 0 0 0 0 0 0 PRESSAVG: 478500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478500 0 0 0 0 0 0 0 0 0 ENERGY: 478500 1807.3108 3271.4306 3485.1550 735.6771 -40.1917 -1107.7235 0.0000 25213.7940 4962.7765 38328.2288 303.1540 33365.4524 38368.3319 303.1245 PRESSURE: 478600 0 0 0 0 0 0 0 0 0 GPRESSURE: 478600 0 0 0 0 0 0 0 0 0 PRESSAVG: 478600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478600 0 0 0 0 0 0 0 0 0 ENERGY: 478600 1815.4096 3325.5310 3484.6394 726.0274 -40.2457 -1118.3080 0.0000 25223.7005 4943.9768 38360.7312 302.0056 33416.7544 38398.2055 301.3593 PRESSURE: 478700 0 0 0 0 0 0 0 0 0 GPRESSURE: 478700 0 0 0 0 0 0 0 0 0 PRESSAVG: 478700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478700 0 0 0 0 0 0 0 0 0 ENERGY: 478700 1753.9892 3310.4526 3470.0682 716.3382 -39.3500 -1034.4576 0.0000 25214.2627 4972.6781 38363.9813 303.7589 33391.3032 38402.7552 303.0318 PRESSURE: 478800 0 0 0 0 0 0 0 0 0 GPRESSURE: 478800 0 0 0 0 0 0 0 0 0 PRESSAVG: 478800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478800 0 0 0 0 0 0 0 0 0 ENERGY: 478800 1746.8993 3370.5292 3463.7608 713.1515 -40.0910 -1071.5977 0.0000 25213.0818 4966.1907 38361.9246 303.3626 33395.7339 38406.2209 304.2473 PRESSURE: 478900 0 0 0 0 0 0 0 0 0 GPRESSURE: 478900 0 0 0 0 0 0 0 0 0 PRESSAVG: 478900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 478900 0 0 0 0 0 0 0 0 0 ENERGY: 478900 1705.4754 3372.3485 3463.4233 731.4412 -38.6077 -1158.7784 0.0000 25235.9645 4965.6163 38276.8831 303.3275 33311.2668 38318.1111 300.2981 PRESSURE: 479000 0 0 0 0 0 0 0 0 0 GPRESSURE: 479000 0 0 0 0 0 0 0 0 0 PRESSAVG: 479000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479000 0 0 0 0 0 0 0 0 0 TIMING: 479000 CPU: 6173.67, 0.0128777/step Wall: 6218.7, 0.0129686/step, 0.0828546 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 479000 1743.3580 3351.3213 3508.7758 693.9709 -37.9290 -1089.6171 0.0000 25216.1096 4864.4426 38250.4321 297.1472 33385.9895 38289.5703 298.4186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 479000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 479000 WRITING COORDINATES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 479100 0 0 0 0 0 0 0 0 0 GPRESSURE: 479100 0 0 0 0 0 0 0 0 0 PRESSAVG: 479100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479100 0 0 0 0 0 0 0 0 0 ENERGY: 479100 1755.6270 3336.5338 3490.3239 733.9482 -37.2477 -1122.3688 0.0000 25222.7244 4896.2129 38275.7537 299.0879 33379.5408 38317.3454 300.6124 PRESSURE: 479200 0 0 0 0 0 0 0 0 0 GPRESSURE: 479200 0 0 0 0 0 0 0 0 0 PRESSAVG: 479200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479200 0 0 0 0 0 0 0 0 0 ENERGY: 479200 1779.5948 3320.1615 3520.8469 736.4224 -37.9931 -1133.2594 0.0000 25219.1553 4881.8067 38286.7353 298.2079 33404.9286 38327.8141 301.1097 PRESSURE: 479300 0 0 0 0 0 0 0 0 0 GPRESSURE: 479300 0 0 0 0 0 0 0 0 0 PRESSAVG: 479300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479300 0 0 0 0 0 0 0 0 0 ENERGY: 479300 1757.2650 3311.1595 3486.0417 725.2664 -37.0710 -1040.8786 0.0000 25159.8452 4905.8418 38267.4700 299.6761 33361.6281 38301.8114 299.7047 PRESSURE: 479400 0 0 0 0 0 0 0 0 0 GPRESSURE: 479400 0 0 0 0 0 0 0 0 0 PRESSAVG: 479400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479400 0 0 0 0 0 0 0 0 0 ENERGY: 479400 1753.6485 3369.5458 3503.2377 701.6005 -37.9337 -1068.2359 0.0000 25189.3343 4852.6089 38263.8062 296.4244 33411.1972 38301.1612 298.1153 PRESSURE: 479500 0 0 0 0 0 0 0 0 0 GPRESSURE: 479500 0 0 0 0 0 0 0 0 0 PRESSAVG: 479500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479500 0 0 0 0 0 0 0 0 0 ENERGY: 479500 1710.0018 3318.9493 3496.5825 753.0092 -38.7146 -1076.5283 0.0000 25192.1197 4836.7754 38192.1948 295.4572 33355.4194 38235.5838 298.8682 PRESSURE: 479600 0 0 0 0 0 0 0 0 0 GPRESSURE: 479600 0 0 0 0 0 0 0 0 0 PRESSAVG: 479600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479600 0 0 0 0 0 0 0 0 0 ENERGY: 479600 1767.7958 3333.1851 3534.2728 705.6752 -37.5508 -1092.6767 0.0000 25202.1666 4792.5824 38205.4505 292.7576 33412.8680 38239.9175 297.9332 PRESSURE: 479700 0 0 0 0 0 0 0 0 0 GPRESSURE: 479700 0 0 0 0 0 0 0 0 0 PRESSAVG: 479700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479700 0 0 0 0 0 0 0 0 0 ENERGY: 479700 1772.8138 3303.7852 3484.7947 753.0733 -38.1479 -1152.5771 0.0000 25195.0770 4866.7859 38185.6049 297.2904 33318.8190 38221.6841 297.8737 PRESSURE: 479800 0 0 0 0 0 0 0 0 0 GPRESSURE: 479800 0 0 0 0 0 0 0 0 0 PRESSAVG: 479800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479800 0 0 0 0 0 0 0 0 0 ENERGY: 479800 1716.9196 3301.2081 3489.4892 751.6828 -38.1255 -1076.7739 0.0000 25175.7519 4854.5974 38174.7497 296.5458 33320.1523 38216.5060 296.4920 PRESSURE: 479900 0 0 0 0 0 0 0 0 0 GPRESSURE: 479900 0 0 0 0 0 0 0 0 0 PRESSAVG: 479900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 479900 0 0 0 0 0 0 0 0 0 ENERGY: 479900 1769.7757 3322.4258 3503.8533 717.4723 -38.2176 -1139.2434 0.0000 25193.9907 4851.9218 38181.9786 296.3824 33330.0568 38218.9960 297.5326 PRESSURE: 480000 0 0 0 0 0 0 0 0 0 GPRESSURE: 480000 0 0 0 0 0 0 0 0 0 PRESSAVG: 480000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480000 0 0 0 0 0 0 0 0 0 TIMING: 480000 CPU: 6186.56, 0.0128918/step Wall: 6231.69, 0.0129857/step, 0.0793572 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 480000 1726.2774 3276.9450 3519.3344 740.6864 -37.8535 -1111.4970 0.0000 25200.5565 4899.3777 38213.8268 299.2813 33314.4491 38252.2535 298.0083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 480100 0 0 0 0 0 0 0 0 0 GPRESSURE: 480100 0 0 0 0 0 0 0 0 0 PRESSAVG: 480100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480100 0 0 0 0 0 0 0 0 0 ENERGY: 480100 1732.2277 3320.0116 3506.5882 714.6061 -36.8474 -1079.4957 0.0000 25211.4447 4857.3098 38225.8450 296.7115 33368.5352 38261.7181 297.0331 PRESSURE: 480200 0 0 0 0 0 0 0 0 0 GPRESSURE: 480200 0 0 0 0 0 0 0 0 0 PRESSAVG: 480200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480200 0 0 0 0 0 0 0 0 0 ENERGY: 480200 1790.8594 3335.2496 3474.5093 719.1560 -37.6262 -1106.9354 0.0000 25209.7504 4861.2344 38246.1976 296.9513 33384.9631 38278.6741 298.8968 LDB: ============= START OF LOAD BALANCING ============== 6235.66 LDB: ============== END OF LOAD BALANCING =============== 6235.66 LDB: =============== DONE WITH MIGRATION ================ 6235.66 PRESSURE: 480300 0 0 0 0 0 0 0 0 0 GPRESSURE: 480300 0 0 0 0 0 0 0 0 0 PRESSAVG: 480300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480300 0 0 0 0 0 0 0 0 0 ENERGY: 480300 1771.4527 3266.7610 3472.1167 717.9780 -38.3080 -1053.8595 0.0000 25182.4119 4891.6123 38210.1651 298.8069 33318.5528 38248.2567 299.2024 LDB: ============= START OF LOAD BALANCING ============== 6236.98 LDB: ============== END OF LOAD BALANCING =============== 6236.98 LDB: =============== DONE WITH MIGRATION ================ 6236.98 PRESSURE: 480400 0 0 0 0 0 0 0 0 0 GPRESSURE: 480400 0 0 0 0 0 0 0 0 0 PRESSAVG: 480400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480400 0 0 0 0 0 0 0 0 0 ENERGY: 480400 1719.0605 3289.1832 3508.8356 732.5564 -38.9307 -1080.8308 0.0000 25212.7744 4894.3457 38236.9942 298.9739 33342.6486 38274.4001 297.3637 PRESSURE: 480500 0 0 0 0 0 0 0 0 0 GPRESSURE: 480500 0 0 0 0 0 0 0 0 0 PRESSAVG: 480500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480500 0 0 0 0 0 0 0 0 0 ENERGY: 480500 1750.1597 3334.1033 3510.8917 714.5381 -37.3928 -1136.5939 0.0000 25206.2860 4913.9821 38255.9743 300.1734 33341.9922 38295.4779 299.5064 PRESSURE: 480600 0 0 0 0 0 0 0 0 0 GPRESSURE: 480600 0 0 0 0 0 0 0 0 0 PRESSAVG: 480600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480600 0 0 0 0 0 0 0 0 0 ENERGY: 480600 1726.2475 3355.7969 3485.6093 710.5782 -37.2980 -1086.7632 0.0000 25192.7883 4877.9515 38224.9105 297.9724 33346.9589 38266.1209 299.4927 PRESSURE: 480700 0 0 0 0 0 0 0 0 0 GPRESSURE: 480700 0 0 0 0 0 0 0 0 0 PRESSAVG: 480700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480700 0 0 0 0 0 0 0 0 0 ENERGY: 480700 1760.4035 3364.8233 3476.0265 754.4870 -36.5396 -1108.2616 0.0000 25207.4977 4825.3332 38243.7701 294.7582 33418.4369 38284.9519 298.4905 PRESSURE: 480800 0 0 0 0 0 0 0 0 0 GPRESSURE: 480800 0 0 0 0 0 0 0 0 0 PRESSAVG: 480800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480800 0 0 0 0 0 0 0 0 0 ENERGY: 480800 1682.4887 3402.6317 3476.4540 700.5793 -36.5983 -1054.6074 0.0000 25200.9525 4946.0469 38317.9474 302.1321 33371.9005 38359.1609 300.1375 PRESSURE: 480900 0 0 0 0 0 0 0 0 0 GPRESSURE: 480900 0 0 0 0 0 0 0 0 0 PRESSAVG: 480900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480900 0 0 0 0 0 0 0 0 0 ENERGY: 480900 1782.4152 3346.5918 3516.8496 700.8106 -37.2608 -1094.7637 0.0000 25200.0058 4878.5632 38293.2116 298.0098 33414.6484 38331.5380 301.5035 PRESSURE: 481000 0 0 0 0 0 0 0 0 0 GPRESSURE: 481000 0 0 0 0 0 0 0 0 0 PRESSAVG: 481000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481000 0 0 0 0 0 0 0 0 0 TIMING: 481000 CPU: 6199.47, 0.0129095/step Wall: 6244.69, 0.0130024/step, 0.0758472 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 481000 1796.7349 3277.0307 3503.8380 756.0212 -37.1795 -1073.2275 0.0000 25221.5286 4814.9607 38259.7071 294.1246 33444.7464 38298.3032 298.9516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 481000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 481000 WRITING COORDINATES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 481100 0 0 0 0 0 0 0 0 0 GPRESSURE: 481100 0 0 0 0 0 0 0 0 0 PRESSAVG: 481100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481100 0 0 0 0 0 0 0 0 0 ENERGY: 481100 1776.0967 3374.3842 3478.6126 723.7557 -38.4987 -1151.0278 0.0000 25235.8743 4961.2817 38360.4787 303.0627 33399.1970 38395.5382 302.0365 PRESSURE: 481200 0 0 0 0 0 0 0 0 0 GPRESSURE: 481200 0 0 0 0 0 0 0 0 0 PRESSAVG: 481200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481200 0 0 0 0 0 0 0 0 0 ENERGY: 481200 1766.1055 3364.5814 3470.6131 704.9747 -38.5889 -1077.2642 0.0000 25225.1784 4940.0240 38355.6240 301.7642 33415.6000 38394.8278 302.5914 PRESSURE: 481300 0 0 0 0 0 0 0 0 0 GPRESSURE: 481300 0 0 0 0 0 0 0 0 0 PRESSAVG: 481300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481300 0 0 0 0 0 0 0 0 0 ENERGY: 481300 1768.9824 3338.3985 3480.5865 723.3586 -38.6853 -1131.2822 0.0000 25236.5996 4922.8552 38300.8133 300.7154 33377.9581 38339.8783 301.4653 PRESSURE: 481400 0 0 0 0 0 0 0 0 0 GPRESSURE: 481400 0 0 0 0 0 0 0 0 0 PRESSAVG: 481400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481400 0 0 0 0 0 0 0 0 0 ENERGY: 481400 1744.0778 3279.5826 3485.2852 697.4056 -37.6738 -1104.3271 0.0000 25210.7352 5001.3656 38276.4510 305.5112 33275.0854 38318.7499 301.7440 PRESSURE: 481500 0 0 0 0 0 0 0 0 0 GPRESSURE: 481500 0 0 0 0 0 0 0 0 0 PRESSAVG: 481500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481500 0 0 0 0 0 0 0 0 0 ENERGY: 481500 1722.8489 3258.2625 3465.4495 732.2112 -37.4594 -1038.0693 0.0000 25200.1551 4953.9947 38257.3934 302.6176 33303.3987 38300.9577 300.3588 PRESSURE: 481600 0 0 0 0 0 0 0 0 0 GPRESSURE: 481600 0 0 0 0 0 0 0 0 0 PRESSAVG: 481600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481600 0 0 0 0 0 0 0 0 0 ENERGY: 481600 1807.9133 3392.0776 3459.8491 726.4960 -37.9230 -1138.8865 0.0000 25201.5950 4832.6877 38243.8093 295.2075 33411.1215 38283.3882 299.1843 PRESSURE: 481700 0 0 0 0 0 0 0 0 0 GPRESSURE: 481700 0 0 0 0 0 0 0 0 0 PRESSAVG: 481700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481700 0 0 0 0 0 0 0 0 0 ENERGY: 481700 1785.5734 3272.7278 3515.8311 719.7648 -38.0979 -1082.9081 0.0000 25187.5551 4814.0141 38174.4605 294.0668 33360.4463 38210.4268 297.9966 PRESSURE: 481800 0 0 0 0 0 0 0 0 0 GPRESSURE: 481800 0 0 0 0 0 0 0 0 0 PRESSAVG: 481800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481800 0 0 0 0 0 0 0 0 0 ENERGY: 481800 1769.7762 3353.2169 3485.4222 711.5969 -38.0692 -1106.2155 0.0000 25203.3512 4821.7149 38200.7937 294.5372 33379.0788 38237.6533 297.0291 PRESSURE: 481900 0 0 0 0 0 0 0 0 0 GPRESSURE: 481900 0 0 0 0 0 0 0 0 0 PRESSAVG: 481900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 481900 0 0 0 0 0 0 0 0 0 ENERGY: 481900 1712.2227 3296.1267 3494.6897 709.0344 -37.6778 -1073.2589 0.0000 25198.5724 4910.6374 38210.3466 299.9691 33299.7092 38250.9659 296.5362 PRESSURE: 482000 0 0 0 0 0 0 0 0 0 GPRESSURE: 482000 0 0 0 0 0 0 0 0 0 PRESSAVG: 482000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482000 0 0 0 0 0 0 0 0 0 TIMING: 482000 CPU: 6212.36, 0.0128938/step Wall: 6257.67, 0.0129838/step, 0.0721322 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 482000 1763.1917 3305.8361 3529.6558 750.2707 -36.4643 -1087.0949 0.0000 25181.6629 4928.3578 38335.4158 301.0515 33407.0580 38379.0695 300.6292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 482000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 482000 WRITING COORDINATES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 482100 0 0 0 0 0 0 0 0 0 GPRESSURE: 482100 0 0 0 0 0 0 0 0 0 PRESSAVG: 482100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482100 0 0 0 0 0 0 0 0 0 ENERGY: 482100 1837.3811 3329.5574 3524.7059 710.7294 -36.3013 -1109.2358 0.0000 25224.8981 4881.3925 38363.1272 298.1826 33481.7347 38398.1538 302.5901 PRESSURE: 482200 0 0 0 0 0 0 0 0 0 GPRESSURE: 482200 0 0 0 0 0 0 0 0 0 PRESSAVG: 482200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482200 0 0 0 0 0 0 0 0 0 ENERGY: 482200 1736.0961 3332.0124 3490.7142 727.3717 -35.9421 -1105.3826 0.0000 25210.8168 4899.2401 38254.9266 299.2729 33355.6865 38293.8516 300.4241 PRESSURE: 482300 0 0 0 0 0 0 0 0 0 GPRESSURE: 482300 0 0 0 0 0 0 0 0 0 PRESSAVG: 482300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482300 0 0 0 0 0 0 0 0 0 ENERGY: 482300 1788.5527 3379.4473 3453.7580 704.0741 -36.8975 -1116.9417 0.0000 25224.4497 4904.3936 38300.8361 299.5877 33396.4426 38334.9004 300.4799 PRESSURE: 482400 0 0 0 0 0 0 0 0 0 GPRESSURE: 482400 0 0 0 0 0 0 0 0 0 PRESSAVG: 482400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482400 0 0 0 0 0 0 0 0 0 ENERGY: 482400 1769.9189 3312.8292 3508.7696 670.9740 -37.0525 -1101.9698 0.0000 25221.7579 4965.8299 38311.0570 303.3405 33345.2272 38344.9348 300.0042 PRESSURE: 482500 0 0 0 0 0 0 0 0 0 GPRESSURE: 482500 0 0 0 0 0 0 0 0 0 PRESSAVG: 482500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482500 0 0 0 0 0 0 0 0 0 ENERGY: 482500 1770.5636 3350.9412 3482.6176 722.4475 -37.5689 -1097.1290 0.0000 25214.0701 4906.3848 38312.3268 299.7093 33405.9421 38351.3659 301.1785 PRESSURE: 482600 0 0 0 0 0 0 0 0 0 GPRESSURE: 482600 0 0 0 0 0 0 0 0 0 PRESSAVG: 482600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482600 0 0 0 0 0 0 0 0 0 ENERGY: 482600 1760.0283 3350.6618 3493.1795 753.6176 -38.0585 -1092.5153 0.0000 25189.5654 4944.2015 38360.6803 302.0193 33416.4788 38401.2559 301.5987 PRESSURE: 482700 0 0 0 0 0 0 0 0 0 GPRESSURE: 482700 0 0 0 0 0 0 0 0 0 PRESSAVG: 482700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482700 0 0 0 0 0 0 0 0 0 ENERGY: 482700 1771.2703 3349.8860 3486.9640 737.5920 -38.9451 -1090.5013 0.0000 25172.6909 4927.5911 38316.5480 301.0047 33388.9569 38361.4153 302.9003 PRESSURE: 482800 0 0 0 0 0 0 0 0 0 GPRESSURE: 482800 0 0 0 0 0 0 0 0 0 PRESSAVG: 482800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482800 0 0 0 0 0 0 0 0 0 ENERGY: 482800 1798.3852 3342.4079 3456.5715 719.2553 -38.8689 -1128.9621 0.0000 25209.9718 4945.8631 38304.6238 302.1208 33358.7606 38341.5236 301.0709 PRESSURE: 482900 0 0 0 0 0 0 0 0 0 GPRESSURE: 482900 0 0 0 0 0 0 0 0 0 PRESSAVG: 482900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 482900 0 0 0 0 0 0 0 0 0 ENERGY: 482900 1826.2220 3289.6712 3463.7114 723.6253 -37.5479 -1087.6155 0.0000 25201.5460 4839.9771 38219.5897 295.6527 33379.6126 38257.9496 299.8396 PRESSURE: 483000 0 0 0 0 0 0 0 0 0 GPRESSURE: 483000 0 0 0 0 0 0 0 0 0 PRESSAVG: 483000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483000 0 0 0 0 0 0 0 0 0 TIMING: 483000 CPU: 6225.25, 0.0128848/step Wall: 6270.65, 0.0129763/step, 0.0684862 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 483000 1775.9658 3374.3956 3497.4811 691.9237 -37.8803 -1119.5393 0.0000 25217.5403 4870.6238 38270.5105 297.5248 33399.8867 38313.5953 300.2695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 483000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 483000 WRITING COORDINATES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 483100 0 0 0 0 0 0 0 0 0 GPRESSURE: 483100 0 0 0 0 0 0 0 0 0 PRESSAVG: 483100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483100 0 0 0 0 0 0 0 0 0 ENERGY: 483100 1745.0545 3325.3163 3498.3276 684.2459 -37.5590 -1084.0427 0.0000 25212.0594 4835.2837 38178.6856 295.3660 33343.4019 38220.1796 298.1421 PRESSURE: 483200 0 0 0 0 0 0 0 0 0 GPRESSURE: 483200 0 0 0 0 0 0 0 0 0 PRESSAVG: 483200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483200 0 0 0 0 0 0 0 0 0 ENERGY: 483200 1717.0444 3271.6288 3468.7823 704.2398 -37.2653 -1101.7327 0.0000 25203.2326 4943.5445 38169.4743 301.9792 33225.9299 38209.3169 297.3696 PRESSURE: 483300 0 0 0 0 0 0 0 0 0 GPRESSURE: 483300 0 0 0 0 0 0 0 0 0 PRESSAVG: 483300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483300 0 0 0 0 0 0 0 0 0 ENERGY: 483300 1799.8683 3324.3461 3486.0573 697.8153 -37.6561 -1130.3691 0.0000 25213.9560 4824.5967 38178.6146 294.7132 33354.0178 38219.6606 298.6641 PRESSURE: 483400 0 0 0 0 0 0 0 0 0 GPRESSURE: 483400 0 0 0 0 0 0 0 0 0 PRESSAVG: 483400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483400 0 0 0 0 0 0 0 0 0 ENERGY: 483400 1715.3507 3292.8449 3490.0438 712.7652 -38.0490 -1158.3785 0.0000 25231.4283 4888.4612 38134.4666 298.6144 33246.0054 38177.5393 297.7295 PRESSURE: 483500 0 0 0 0 0 0 0 0 0 GPRESSURE: 483500 0 0 0 0 0 0 0 0 0 PRESSAVG: 483500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483500 0 0 0 0 0 0 0 0 0 ENERGY: 483500 1727.0975 3278.5038 3481.8850 711.5296 -38.8889 -1095.3139 0.0000 25212.2067 4957.3233 38234.3431 302.8209 33277.0198 38275.9834 296.5142 PRESSURE: 483600 0 0 0 0 0 0 0 0 0 GPRESSURE: 483600 0 0 0 0 0 0 0 0 0 PRESSAVG: 483600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483600 0 0 0 0 0 0 0 0 0 ENERGY: 483600 1748.5755 3243.7536 3508.5830 740.0649 -37.5067 -1090.6611 0.0000 25203.5307 4829.6003 38145.9402 295.0189 33316.3399 38185.3318 298.2788 PRESSURE: 483700 0 0 0 0 0 0 0 0 0 GPRESSURE: 483700 0 0 0 0 0 0 0 0 0 PRESSAVG: 483700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483700 0 0 0 0 0 0 0 0 0 ENERGY: 483700 1738.3808 3305.8675 3475.9408 715.6973 -37.1881 -1066.6007 0.0000 25191.9502 4865.3960 38189.4436 297.2055 33324.0477 38228.5469 296.8630 PRESSURE: 483800 0 0 0 0 0 0 0 0 0 GPRESSURE: 483800 0 0 0 0 0 0 0 0 0 PRESSAVG: 483800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483800 0 0 0 0 0 0 0 0 0 ENERGY: 483800 1729.1665 3352.5336 3496.7047 697.9279 -37.6311 -1134.9834 0.0000 25202.5622 4835.3379 38141.6182 295.3694 33306.2803 38179.3214 296.9629 PRESSURE: 483900 0 0 0 0 0 0 0 0 0 GPRESSURE: 483900 0 0 0 0 0 0 0 0 0 PRESSAVG: 483900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 483900 0 0 0 0 0 0 0 0 0 ENERGY: 483900 1727.5348 3313.2049 3493.5468 708.5272 -36.9041 -1071.5316 0.0000 25201.0599 4847.0760 38182.5138 296.0864 33335.4378 38221.9273 297.5603 PRESSURE: 484000 0 0 0 0 0 0 0 0 0 GPRESSURE: 484000 0 0 0 0 0 0 0 0 0 PRESSAVG: 484000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484000 0 0 0 0 0 0 0 0 0 TIMING: 484000 CPU: 6238.11, 0.0128569/step Wall: 6283.59, 0.0129467/step, 0.0647334 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 484000 1736.5063 3348.0516 3463.3705 697.6292 -38.0823 -1133.9883 0.0000 25218.6196 4943.7736 38235.8802 301.9932 33292.1066 38277.1793 297.7099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 484000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 484000 WRITING COORDINATES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 484100 0 0 0 0 0 0 0 0 0 GPRESSURE: 484100 0 0 0 0 0 0 0 0 0 PRESSAVG: 484100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484100 0 0 0 0 0 0 0 0 0 ENERGY: 484100 1706.2816 3309.1577 3488.2684 705.0269 -38.8269 -1054.9153 0.0000 25181.0206 4986.6075 38282.6206 304.6097 33296.0131 38324.0367 300.1437 PRESSURE: 484200 0 0 0 0 0 0 0 0 0 GPRESSURE: 484200 0 0 0 0 0 0 0 0 0 PRESSAVG: 484200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484200 0 0 0 0 0 0 0 0 0 ENERGY: 484200 1754.0495 3242.2538 3501.4973 707.4816 -40.1966 -1080.5561 0.0000 25197.9684 4945.3659 38227.8638 302.0905 33282.4979 38267.4629 299.9569 LDB: ============= START OF LOAD BALANCING ============== 6287.55 LDB: ============== END OF LOAD BALANCING =============== 6287.55 LDB: =============== DONE WITH MIGRATION ================ 6287.55 PRESSURE: 484300 0 0 0 0 0 0 0 0 0 GPRESSURE: 484300 0 0 0 0 0 0 0 0 0 PRESSAVG: 484300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484300 0 0 0 0 0 0 0 0 0 ENERGY: 484300 1703.5303 3300.9632 3479.0043 699.2700 -39.8104 -1103.7936 0.0000 25224.0505 4891.7188 38154.9331 298.8134 33263.2142 38200.5424 297.2854 LDB: ============= START OF LOAD BALANCING ============== 6288.86 LDB: ============== END OF LOAD BALANCING =============== 6288.86 LDB: =============== DONE WITH MIGRATION ================ 6288.86 PRESSURE: 484400 0 0 0 0 0 0 0 0 0 GPRESSURE: 484400 0 0 0 0 0 0 0 0 0 PRESSAVG: 484400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484400 0 0 0 0 0 0 0 0 0 ENERGY: 484400 1670.4016 3297.3702 3488.2188 707.4470 -38.2294 -1085.5679 0.0000 25212.9302 4786.2079 38038.7785 292.3682 33252.5706 38080.5255 295.0395 PRESSURE: 484500 0 0 0 0 0 0 0 0 0 GPRESSURE: 484500 0 0 0 0 0 0 0 0 0 PRESSAVG: 484500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484500 0 0 0 0 0 0 0 0 0 ENERGY: 484500 1733.6985 3295.2803 3494.8311 711.8046 -38.2071 -1128.9421 0.0000 25219.5865 4846.9023 38134.9541 296.0758 33288.0518 38172.1071 293.7310 PRESSURE: 484600 0 0 0 0 0 0 0 0 0 GPRESSURE: 484600 0 0 0 0 0 0 0 0 0 PRESSAVG: 484600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484600 0 0 0 0 0 0 0 0 0 ENERGY: 484600 1741.6763 3298.2167 3527.1972 701.8308 -38.3652 -1124.0192 0.0000 25215.2216 4905.6099 38227.3681 299.6620 33321.7582 38266.0290 297.4347 PRESSURE: 484700 0 0 0 0 0 0 0 0 0 GPRESSURE: 484700 0 0 0 0 0 0 0 0 0 PRESSAVG: 484700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484700 0 0 0 0 0 0 0 0 0 ENERGY: 484700 1707.6887 3322.1895 3508.3062 707.5488 -37.9862 -1048.4356 0.0000 25183.3874 4925.6433 38268.3420 300.8857 33342.6987 38304.4681 300.0986 PRESSURE: 484800 0 0 0 0 0 0 0 0 0 GPRESSURE: 484800 0 0 0 0 0 0 0 0 0 PRESSAVG: 484800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484800 0 0 0 0 0 0 0 0 0 ENERGY: 484800 1729.6880 3258.9849 3477.9216 707.3588 -38.2033 -1133.7315 0.0000 25211.8268 4919.7496 38133.5951 300.5257 33213.8454 38174.3637 297.6974 PRESSURE: 484900 0 0 0 0 0 0 0 0 0 GPRESSURE: 484900 0 0 0 0 0 0 0 0 0 PRESSAVG: 484900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 484900 0 0 0 0 0 0 0 0 0 ENERGY: 484900 1720.8622 3296.0731 3485.8151 711.3840 -37.4256 -1088.5413 0.0000 25184.6052 4886.0013 38158.7740 298.4642 33272.7727 38199.7492 297.4270 PRESSURE: 485000 0 0 0 0 0 0 0 0 0 GPRESSURE: 485000 0 0 0 0 0 0 0 0 0 PRESSAVG: 485000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485000 0 0 0 0 0 0 0 0 0 TIMING: 485000 CPU: 6250.96, 0.0128511/step Wall: 6296.54, 0.0129439/step, 0.061124 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 485000 1747.1076 3337.9480 3506.6723 692.5933 -37.7716 -1121.6805 0.0000 25182.0765 4802.4399 38109.3855 293.3598 33306.9456 38148.9968 295.8101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 485100 0 0 0 0 0 0 0 0 0 GPRESSURE: 485100 0 0 0 0 0 0 0 0 0 PRESSAVG: 485100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485100 0 0 0 0 0 0 0 0 0 ENERGY: 485100 1692.5123 3284.4571 3497.1801 736.8720 -38.1954 -1092.9807 0.0000 25195.8467 4871.4650 38147.1571 297.5762 33275.6921 38186.2734 296.0777 PRESSURE: 485200 0 0 0 0 0 0 0 0 0 GPRESSURE: 485200 0 0 0 0 0 0 0 0 0 PRESSAVG: 485200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485200 0 0 0 0 0 0 0 0 0 ENERGY: 485200 1746.8984 3274.1845 3502.9570 707.5892 -37.1724 -1128.0714 0.0000 25199.1365 4867.9172 38133.4392 297.3595 33265.5220 38171.9750 296.5710 PRESSURE: 485300 0 0 0 0 0 0 0 0 0 GPRESSURE: 485300 0 0 0 0 0 0 0 0 0 PRESSAVG: 485300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485300 0 0 0 0 0 0 0 0 0 ENERGY: 485300 1730.5787 3332.0931 3485.9253 698.6029 -36.8488 -1126.3545 0.0000 25218.3913 4829.9994 38132.3874 295.0432 33302.3880 38170.5723 295.8131 PRESSURE: 485400 0 0 0 0 0 0 0 0 0 GPRESSURE: 485400 0 0 0 0 0 0 0 0 0 PRESSAVG: 485400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485400 0 0 0 0 0 0 0 0 0 ENERGY: 485400 1711.0879 3227.3738 3448.4252 737.7758 -37.2906 -1093.6011 0.0000 25204.7480 4905.2024 38103.7214 299.6371 33198.5190 38144.4239 294.7548 PRESSURE: 485500 0 0 0 0 0 0 0 0 0 GPRESSURE: 485500 0 0 0 0 0 0 0 0 0 PRESSAVG: 485500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485500 0 0 0 0 0 0 0 0 0 ENERGY: 485500 1740.6482 3373.4188 3490.6042 684.3506 -38.2711 -1124.3260 0.0000 25209.7319 4848.4465 38184.6032 296.1701 33336.1566 38222.1289 297.2397 PRESSURE: 485600 0 0 0 0 0 0 0 0 0 GPRESSURE: 485600 0 0 0 0 0 0 0 0 0 PRESSAVG: 485600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485600 0 0 0 0 0 0 0 0 0 ENERGY: 485600 1673.2599 3282.6595 3494.1999 731.6497 -36.9751 -1058.0157 0.0000 25166.2085 4971.8381 38224.8248 303.7075 33252.9867 38266.6762 298.1933 PRESSURE: 485700 0 0 0 0 0 0 0 0 0 GPRESSURE: 485700 0 0 0 0 0 0 0 0 0 PRESSAVG: 485700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485700 0 0 0 0 0 0 0 0 0 ENERGY: 485700 1733.2383 3320.1322 3537.2551 715.2433 -37.0825 -1099.8841 0.0000 25180.5066 4887.0182 38236.4270 298.5263 33349.4089 38275.2904 299.1479 PRESSURE: 485800 0 0 0 0 0 0 0 0 0 GPRESSURE: 485800 0 0 0 0 0 0 0 0 0 PRESSAVG: 485800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485800 0 0 0 0 0 0 0 0 0 ENERGY: 485800 1793.0511 3315.2666 3513.5471 730.8632 -37.9708 -1069.4958 0.0000 25175.5647 4776.1977 38197.0239 291.7567 33420.8262 38233.1103 297.1900 PRESSURE: 485900 0 0 0 0 0 0 0 0 0 GPRESSURE: 485900 0 0 0 0 0 0 0 0 0 PRESSAVG: 485900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 485900 0 0 0 0 0 0 0 0 0 ENERGY: 485900 1672.9441 3320.3595 3493.9870 692.8741 -38.4614 -1111.9343 0.0000 25201.8343 4916.1009 38147.7043 300.3028 33231.6034 38193.4352 295.7017 PRESSURE: 486000 0 0 0 0 0 0 0 0 0 GPRESSURE: 486000 0 0 0 0 0 0 0 0 0 PRESSAVG: 486000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486000 0 0 0 0 0 0 0 0 0 TIMING: 486000 CPU: 6263.81, 0.0128527/step Wall: 6309.48, 0.0129411/step, 0.0575159 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 486000 1753.9573 3256.5400 3499.4039 722.1263 -37.9883 -1095.8043 0.0000 25195.3234 4859.4886 38153.0469 296.8446 33293.5583 38191.8993 296.9089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 486000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 486000 WRITING COORDINATES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 486100 0 0 0 0 0 0 0 0 0 GPRESSURE: 486100 0 0 0 0 0 0 0 0 0 PRESSAVG: 486100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486100 0 0 0 0 0 0 0 0 0 ENERGY: 486100 1755.5950 3279.7839 3532.7168 702.0249 -38.2797 -1092.9644 0.0000 25195.7336 4796.9543 38131.5644 293.0247 33334.6100 38169.9337 295.3686 PRESSURE: 486200 0 0 0 0 0 0 0 0 0 GPRESSURE: 486200 0 0 0 0 0 0 0 0 0 PRESSAVG: 486200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486200 0 0 0 0 0 0 0 0 0 ENERGY: 486200 1775.2832 3301.9117 3493.9552 710.1884 -38.2370 -1113.4744 0.0000 25176.9436 4749.0290 38055.5997 290.0971 33306.5707 38092.0402 294.5468 PRESSURE: 486300 0 0 0 0 0 0 0 0 0 GPRESSURE: 486300 0 0 0 0 0 0 0 0 0 PRESSAVG: 486300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486300 0 0 0 0 0 0 0 0 0 ENERGY: 486300 1774.8639 3297.3128 3469.5727 711.8871 -37.4125 -1185.8219 0.0000 25204.5179 4838.0358 38072.9557 295.5342 33234.9200 38113.7606 293.6272 PRESSURE: 486400 0 0 0 0 0 0 0 0 0 GPRESSURE: 486400 0 0 0 0 0 0 0 0 0 PRESSAVG: 486400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486400 0 0 0 0 0 0 0 0 0 ENERGY: 486400 1717.8068 3250.2549 3492.6646 747.9630 -36.8516 -1103.5393 0.0000 25197.4821 4826.2362 38092.0167 294.8134 33265.7806 38131.3739 294.6524 PRESSURE: 486500 0 0 0 0 0 0 0 0 0 GPRESSURE: 486500 0 0 0 0 0 0 0 0 0 PRESSAVG: 486500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486500 0 0 0 0 0 0 0 0 0 ENERGY: 486500 1733.5266 3302.3486 3448.0309 739.6343 -37.4391 -1046.2850 0.0000 25175.3874 4820.8997 38136.1034 294.4874 33315.2037 38173.0912 295.0814 PRESSURE: 486600 0 0 0 0 0 0 0 0 0 GPRESSURE: 486600 0 0 0 0 0 0 0 0 0 PRESSAVG: 486600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486600 0 0 0 0 0 0 0 0 0 ENERGY: 486600 1724.4377 3345.3384 3476.4837 719.2853 -37.8486 -1117.0706 0.0000 25206.6766 4887.3321 38204.6345 298.5454 33317.3024 38244.7260 297.6919 PRESSURE: 486700 0 0 0 0 0 0 0 0 0 GPRESSURE: 486700 0 0 0 0 0 0 0 0 0 PRESSAVG: 486700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486700 0 0 0 0 0 0 0 0 0 ENERGY: 486700 1724.2581 3223.0620 3437.5558 731.8996 -37.1858 -1065.4305 0.0000 25173.6116 4823.1629 38010.9338 294.6256 33187.7708 38055.3813 295.9615 PRESSURE: 486800 0 0 0 0 0 0 0 0 0 GPRESSURE: 486800 0 0 0 0 0 0 0 0 0 PRESSAVG: 486800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486800 0 0 0 0 0 0 0 0 0 ENERGY: 486800 1721.9256 3307.3229 3439.8530 687.4499 -37.7991 -1088.5366 0.0000 25195.8433 4779.9852 38006.0443 291.9881 33226.0591 38045.0998 291.9659 PRESSURE: 486900 0 0 0 0 0 0 0 0 0 GPRESSURE: 486900 0 0 0 0 0 0 0 0 0 PRESSAVG: 486900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 486900 0 0 0 0 0 0 0 0 0 ENERGY: 486900 1674.7645 3350.1596 3499.4795 692.6056 -37.5984 -1171.7121 0.0000 25203.1290 4820.6845 38031.5122 294.4742 33210.8277 38070.6159 292.7008 PRESSURE: 487000 0 0 0 0 0 0 0 0 0 GPRESSURE: 487000 0 0 0 0 0 0 0 0 0 PRESSAVG: 487000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487000 0 0 0 0 0 0 0 0 0 TIMING: 487000 CPU: 6276.66, 0.0128493/step Wall: 6322.42, 0.0129405/step, 0.0539189 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 487000 1776.0285 3185.5053 3480.1206 750.3688 -37.8907 -1110.7365 0.0000 25187.6558 4882.6904 38113.7423 298.2619 33231.0519 38152.9324 294.3015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 487000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 487000 WRITING COORDINATES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 487100 0 0 0 0 0 0 0 0 0 GPRESSURE: 487100 0 0 0 0 0 0 0 0 0 PRESSAVG: 487100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487100 0 0 0 0 0 0 0 0 0 ENERGY: 487100 1735.6974 3269.5571 3445.3897 745.6705 -38.4700 -1116.2694 0.0000 25190.9389 4876.9519 38109.4659 297.9114 33232.5141 38152.2182 295.7637 PRESSURE: 487200 0 0 0 0 0 0 0 0 0 GPRESSURE: 487200 0 0 0 0 0 0 0 0 0 PRESSAVG: 487200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487200 0 0 0 0 0 0 0 0 0 ENERGY: 487200 1690.5135 3305.1488 3447.6280 744.6854 -38.1653 -1109.4852 0.0000 25193.4169 4806.0353 38039.7772 293.5794 33233.7419 38076.9628 295.3495 PRESSURE: 487300 0 0 0 0 0 0 0 0 0 GPRESSURE: 487300 0 0 0 0 0 0 0 0 0 PRESSAVG: 487300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487300 0 0 0 0 0 0 0 0 0 ENERGY: 487300 1683.6286 3308.9382 3439.4280 705.0495 -38.0208 -1057.0530 0.0000 25184.6465 4872.7607 38099.3776 297.6553 33226.6169 38138.8843 293.5679 PRESSURE: 487400 0 0 0 0 0 0 0 0 0 GPRESSURE: 487400 0 0 0 0 0 0 0 0 0 PRESSAVG: 487400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487400 0 0 0 0 0 0 0 0 0 ENERGY: 487400 1752.8437 3314.7625 3496.6866 722.5875 -39.3860 -1125.8792 0.0000 25214.8999 4852.2287 38188.7436 296.4011 33336.5149 38225.3506 295.3109 PRESSURE: 487500 0 0 0 0 0 0 0 0 0 GPRESSURE: 487500 0 0 0 0 0 0 0 0 0 PRESSAVG: 487500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487500 0 0 0 0 0 0 0 0 0 ENERGY: 487500 1701.7769 3344.2315 3500.2838 699.1101 -38.5127 -1097.8069 0.0000 25186.5670 4900.6598 38196.3094 299.3596 33295.6496 38238.7045 297.3314 PRESSURE: 487600 0 0 0 0 0 0 0 0 0 GPRESSURE: 487600 0 0 0 0 0 0 0 0 0 PRESSAVG: 487600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487600 0 0 0 0 0 0 0 0 0 ENERGY: 487600 1667.4710 3349.2107 3510.6007 682.1124 -38.9142 -1120.9558 0.0000 25198.0103 4931.5479 38179.0830 301.2464 33247.5352 38226.4149 298.8325 PRESSURE: 487700 0 0 0 0 0 0 0 0 0 GPRESSURE: 487700 0 0 0 0 0 0 0 0 0 PRESSAVG: 487700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487700 0 0 0 0 0 0 0 0 0 ENERGY: 487700 1788.3306 3320.6536 3485.8413 698.3839 -37.9981 -1115.9337 0.0000 25202.8561 4800.2465 38142.3802 293.2258 33342.1337 38181.0529 296.6650 PRESSURE: 487800 0 0 0 0 0 0 0 0 0 GPRESSURE: 487800 0 0 0 0 0 0 0 0 0 PRESSAVG: 487800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487800 0 0 0 0 0 0 0 0 0 ENERGY: 487800 1704.7145 3278.9761 3509.3877 727.0537 -38.4292 -1068.4915 0.0000 25184.2217 4814.7208 38112.1537 294.1099 33297.4329 38152.5324 296.0153 PRESSURE: 487900 0 0 0 0 0 0 0 0 0 GPRESSURE: 487900 0 0 0 0 0 0 0 0 0 PRESSAVG: 487900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 487900 0 0 0 0 0 0 0 0 0 ENERGY: 487900 1715.5888 3275.7058 3472.9048 737.1840 -37.5409 -1113.8236 0.0000 25203.0235 4837.1294 38090.1719 295.4788 33253.0425 38131.8266 296.0966 PRESSURE: 488000 0 0 0 0 0 0 0 0 0 GPRESSURE: 488000 0 0 0 0 0 0 0 0 0 PRESSAVG: 488000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488000 0 0 0 0 0 0 0 0 0 TIMING: 488000 CPU: 6289.5, 0.0128449/step Wall: 6335.36, 0.012937/step, 0.0503106 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 488000 1690.3222 3286.1295 3513.9108 709.9077 -38.1715 -1109.2647 0.0000 25198.6467 4748.7768 38000.2575 290.0817 33251.4808 38038.5427 293.9742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 488100 0 0 0 0 0 0 0 0 0 GPRESSURE: 488100 0 0 0 0 0 0 0 0 0 PRESSAVG: 488100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488100 0 0 0 0 0 0 0 0 0 ENERGY: 488100 1732.3006 3332.7056 3494.4664 713.9993 -37.1306 -1100.3526 0.0000 25195.9572 4833.0379 38164.9839 295.2289 33331.9460 38201.4483 294.6482 PRESSURE: 488200 0 0 0 0 0 0 0 0 0 GPRESSURE: 488200 0 0 0 0 0 0 0 0 0 PRESSAVG: 488200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488200 0 0 0 0 0 0 0 0 0 ENERGY: 488200 1744.1300 3314.3507 3518.2055 695.9896 -37.4286 -1105.6997 0.0000 25209.3740 4848.4331 38187.3545 296.1693 33338.9214 38220.1369 298.0230 LDB: ============= START OF LOAD BALANCING ============== 6339.32 LDB: ============== END OF LOAD BALANCING =============== 6339.32 LDB: =============== DONE WITH MIGRATION ================ 6339.32 PRESSURE: 488300 0 0 0 0 0 0 0 0 0 GPRESSURE: 488300 0 0 0 0 0 0 0 0 0 PRESSAVG: 488300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488300 0 0 0 0 0 0 0 0 0 ENERGY: 488300 1734.3095 3386.8935 3520.9171 691.9825 -36.8854 -1142.1735 0.0000 25207.1412 4850.2887 38212.4735 296.2826 33362.1848 38255.7568 297.6558 LDB: ============= START OF LOAD BALANCING ============== 6340.63 LDB: ============== END OF LOAD BALANCING =============== 6340.63 LDB: =============== DONE WITH MIGRATION ================ 6340.63 PRESSURE: 488400 0 0 0 0 0 0 0 0 0 GPRESSURE: 488400 0 0 0 0 0 0 0 0 0 PRESSAVG: 488400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488400 0 0 0 0 0 0 0 0 0 ENERGY: 488400 1747.3226 3285.6417 3476.5734 736.1752 -36.6675 -1111.5806 0.0000 25195.6399 4894.3395 38187.4442 298.9735 33293.1047 38225.6329 297.7859 PRESSURE: 488500 0 0 0 0 0 0 0 0 0 GPRESSURE: 488500 0 0 0 0 0 0 0 0 0 PRESSAVG: 488500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488500 0 0 0 0 0 0 0 0 0 ENERGY: 488500 1709.2401 3307.2895 3475.3169 711.4701 -37.7486 -1103.4069 0.0000 25204.1190 4894.6157 38160.8957 298.9904 33266.2800 38201.1408 297.5316 PRESSURE: 488600 0 0 0 0 0 0 0 0 0 GPRESSURE: 488600 0 0 0 0 0 0 0 0 0 PRESSAVG: 488600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488600 0 0 0 0 0 0 0 0 0 ENERGY: 488600 1761.5530 3244.1481 3531.7036 732.2941 -37.7669 -1080.8473 0.0000 25178.6878 4922.8880 38252.6604 300.7174 33329.7724 38295.5387 298.3097 PRESSURE: 488700 0 0 0 0 0 0 0 0 0 GPRESSURE: 488700 0 0 0 0 0 0 0 0 0 PRESSAVG: 488700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488700 0 0 0 0 0 0 0 0 0 ENERGY: 488700 1760.2438 3343.9944 3488.4271 691.7906 -37.4224 -1083.2052 0.0000 25192.4944 4863.7536 38220.0761 297.1051 33356.3226 38257.7444 297.8408 PRESSURE: 488800 0 0 0 0 0 0 0 0 0 GPRESSURE: 488800 0 0 0 0 0 0 0 0 0 PRESSAVG: 488800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488800 0 0 0 0 0 0 0 0 0 ENERGY: 488800 1757.5483 3304.3420 3550.8852 723.4234 -37.8075 -1110.7797 0.0000 25205.1161 4872.9978 38265.7257 297.6698 33392.7278 38303.0497 298.8923 PRESSURE: 488900 0 0 0 0 0 0 0 0 0 GPRESSURE: 488900 0 0 0 0 0 0 0 0 0 PRESSAVG: 488900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 488900 0 0 0 0 0 0 0 0 0 ENERGY: 488900 1723.1101 3340.4885 3482.6901 711.9967 -39.5566 -1092.9194 0.0000 25185.9560 4837.1509 38148.9161 295.4801 33311.7653 38187.2141 297.1680 PRESSURE: 489000 0 0 0 0 0 0 0 0 0 GPRESSURE: 489000 0 0 0 0 0 0 0 0 0 PRESSAVG: 489000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489000 0 0 0 0 0 0 0 0 0 TIMING: 489000 CPU: 6302.38, 0.0128782/step Wall: 6348.32, 0.012967/step, 0.0468253 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 489000 1744.7674 3311.2171 3514.6183 728.4245 -39.9432 -1148.6765 0.0000 25219.2114 4829.7760 38159.3949 295.0296 33329.6189 38195.4378 297.1700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 489000 WRITING COORDINATES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 489100 0 0 0 0 0 0 0 0 0 GPRESSURE: 489100 0 0 0 0 0 0 0 0 0 PRESSAVG: 489100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489100 0 0 0 0 0 0 0 0 0 ENERGY: 489100 1725.8300 3224.3919 3494.5785 762.1263 -38.0693 -1096.9743 0.0000 25223.4585 4898.1247 38193.4663 299.2047 33295.3416 38237.5267 296.9010 PRESSURE: 489200 0 0 0 0 0 0 0 0 0 GPRESSURE: 489200 0 0 0 0 0 0 0 0 0 PRESSAVG: 489200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489200 0 0 0 0 0 0 0 0 0 ENERGY: 489200 1736.6217 3353.2070 3530.0216 690.9417 -38.3833 -1128.7295 0.0000 25240.3037 4896.6151 38280.5981 299.1125 33383.9829 38323.2573 297.2802 PRESSURE: 489300 0 0 0 0 0 0 0 0 0 GPRESSURE: 489300 0 0 0 0 0 0 0 0 0 PRESSAVG: 489300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489300 0 0 0 0 0 0 0 0 0 ENERGY: 489300 1717.3268 3332.0760 3480.0819 721.4884 -39.3584 -1101.6905 0.0000 25199.6662 4880.7726 38190.3632 298.1448 33309.5905 38231.4763 299.3001 PRESSURE: 489400 0 0 0 0 0 0 0 0 0 GPRESSURE: 489400 0 0 0 0 0 0 0 0 0 PRESSAVG: 489400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489400 0 0 0 0 0 0 0 0 0 ENERGY: 489400 1689.7918 3294.7190 3493.8372 708.6431 -39.1390 -1095.3265 0.0000 25207.8895 4963.6887 38224.1039 303.2097 33260.4152 38264.2805 299.4855 PRESSURE: 489500 0 0 0 0 0 0 0 0 0 GPRESSURE: 489500 0 0 0 0 0 0 0 0 0 PRESSAVG: 489500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489500 0 0 0 0 0 0 0 0 0 ENERGY: 489500 1733.9610 3298.6203 3498.4813 697.6919 -38.0241 -1121.0321 0.0000 25219.1675 4875.2806 38164.1463 297.8093 33288.8658 38198.3648 298.5394 PRESSURE: 489600 0 0 0 0 0 0 0 0 0 GPRESSURE: 489600 0 0 0 0 0 0 0 0 0 PRESSAVG: 489600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489600 0 0 0 0 0 0 0 0 0 ENERGY: 489600 1717.5319 3284.8388 3509.1725 719.8551 -37.9665 -1121.9912 0.0000 25187.1556 4941.2089 38199.8051 301.8365 33258.5961 38240.4823 298.5271 PRESSURE: 489700 0 0 0 0 0 0 0 0 0 GPRESSURE: 489700 0 0 0 0 0 0 0 0 0 PRESSAVG: 489700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489700 0 0 0 0 0 0 0 0 0 ENERGY: 489700 1718.3511 3340.8347 3504.2505 692.9706 -38.7023 -1092.4633 0.0000 25192.8281 4932.1654 38250.2348 301.2841 33318.0695 38289.1140 297.6267 PRESSURE: 489800 0 0 0 0 0 0 0 0 0 GPRESSURE: 489800 0 0 0 0 0 0 0 0 0 PRESSAVG: 489800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489800 0 0 0 0 0 0 0 0 0 ENERGY: 489800 1746.0815 3358.2286 3495.3192 684.4014 -36.8719 -1087.7305 0.0000 25193.8876 4941.0255 38294.3413 301.8253 33353.3157 38336.8673 300.8943 PRESSURE: 489900 0 0 0 0 0 0 0 0 0 GPRESSURE: 489900 0 0 0 0 0 0 0 0 0 PRESSAVG: 489900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 489900 0 0 0 0 0 0 0 0 0 ENERGY: 489900 1727.0680 3384.8699 3514.6017 744.2690 -37.3297 -1119.9651 0.0000 25178.0755 4872.5197 38264.1089 297.6406 33391.5892 38301.0530 300.9470 PRESSURE: 490000 0 0 0 0 0 0 0 0 0 GPRESSURE: 490000 0 0 0 0 0 0 0 0 0 PRESSAVG: 490000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490000 0 0 0 0 0 0 0 0 0 TIMING: 490000 CPU: 6315.24, 0.0128565/step Wall: 6361.27, 0.0129482/step, 0.0431608 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 490000 1761.8738 3382.2141 3487.7995 695.3337 -38.1214 -1083.4611 0.0000 25196.9221 4854.0165 38256.5772 296.5103 33402.5607 38289.0669 300.2875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490100 0 0 0 0 0 0 0 0 0 GPRESSURE: 490100 0 0 0 0 0 0 0 0 0 PRESSAVG: 490100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490100 0 0 0 0 0 0 0 0 0 ENERGY: 490100 1741.4593 3295.7262 3511.5637 698.3761 -38.8147 -1093.4752 0.0000 25212.1904 4859.8245 38186.8503 296.8651 33327.0258 38226.4709 297.7126 PRESSURE: 490200 0 0 0 0 0 0 0 0 0 GPRESSURE: 490200 0 0 0 0 0 0 0 0 0 PRESSAVG: 490200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490200 0 0 0 0 0 0 0 0 0 ENERGY: 490200 1702.9264 3397.5344 3498.1191 708.7877 -37.8332 -1126.1971 0.0000 25193.2306 4919.3524 38255.9205 300.5014 33336.5680 38292.0361 298.1574 PRESSURE: 490300 0 0 0 0 0 0 0 0 0 GPRESSURE: 490300 0 0 0 0 0 0 0 0 0 PRESSAVG: 490300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490300 0 0 0 0 0 0 0 0 0 ENERGY: 490300 1747.8459 3347.2447 3486.8357 709.1173 -38.4845 -1116.9933 0.0000 25171.9864 4953.8147 38261.3669 302.6066 33307.5522 38302.8848 299.7889 PRESSURE: 490400 0 0 0 0 0 0 0 0 0 GPRESSURE: 490400 0 0 0 0 0 0 0 0 0 PRESSAVG: 490400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490400 0 0 0 0 0 0 0 0 0 ENERGY: 490400 1741.0852 3336.2840 3466.7672 691.2094 -38.9011 -1112.1106 0.0000 25200.5864 4974.7189 38259.6395 303.8835 33284.9205 38300.9680 299.5555 PRESSURE: 490500 0 0 0 0 0 0 0 0 0 GPRESSURE: 490500 0 0 0 0 0 0 0 0 0 PRESSAVG: 490500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490500 0 0 0 0 0 0 0 0 0 ENERGY: 490500 1781.6219 3400.7000 3463.2206 689.9025 -40.2170 -1081.3828 0.0000 25199.7821 4856.7437 38270.3710 296.6769 33413.6273 38312.8711 300.6485 PRESSURE: 490600 0 0 0 0 0 0 0 0 0 GPRESSURE: 490600 0 0 0 0 0 0 0 0 0 PRESSAVG: 490600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490600 0 0 0 0 0 0 0 0 0 ENERGY: 490600 1729.3841 3353.4847 3449.4794 724.0590 -38.3398 -1118.0843 0.0000 25179.2327 4981.5820 38260.7977 304.3028 33279.2157 38302.2207 300.0040 PRESSURE: 490700 0 0 0 0 0 0 0 0 0 GPRESSURE: 490700 0 0 0 0 0 0 0 0 0 PRESSAVG: 490700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490700 0 0 0 0 0 0 0 0 0 ENERGY: 490700 1772.7046 3299.9369 3483.8633 723.6948 -36.5494 -1090.0476 0.0000 25185.4646 4928.8415 38267.9086 301.0811 33339.0671 38306.9670 300.7800 PRESSURE: 490800 0 0 0 0 0 0 0 0 0 GPRESSURE: 490800 0 0 0 0 0 0 0 0 0 PRESSAVG: 490800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490800 0 0 0 0 0 0 0 0 0 ENERGY: 490800 1765.0673 3381.3007 3481.0505 701.0034 -36.8086 -1136.5440 0.0000 25192.4987 4969.6926 38317.2606 303.5765 33347.5681 38355.5982 301.6923 PRESSURE: 490900 0 0 0 0 0 0 0 0 0 GPRESSURE: 490900 0 0 0 0 0 0 0 0 0 PRESSAVG: 490900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 490900 0 0 0 0 0 0 0 0 0 ENERGY: 490900 1761.3753 3353.3072 3467.4888 729.0672 -38.7039 -1081.2318 0.0000 25200.4395 4916.1933 38307.9357 300.3085 33391.7424 38347.1879 300.9684 PRESSURE: 491000 0 0 0 0 0 0 0 0 0 GPRESSURE: 491000 0 0 0 0 0 0 0 0 0 PRESSAVG: 491000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491000 0 0 0 0 0 0 0 0 0 TIMING: 491000 CPU: 6328.1, 0.0128648/step Wall: 6374.23, 0.0129541/step, 0.039582 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 491000 1801.5403 3366.8000 3494.9582 698.4884 -38.0377 -1101.8993 0.0000 25184.3164 4939.0055 38345.1719 301.7019 33406.1663 38386.4858 302.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 491000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 491000 WRITING COORDINATES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491100 0 0 0 0 0 0 0 0 0 GPRESSURE: 491100 0 0 0 0 0 0 0 0 0 PRESSAVG: 491100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491100 0 0 0 0 0 0 0 0 0 ENERGY: 491100 1722.5388 3314.4608 3505.5422 711.9993 -37.9528 -1078.0836 0.0000 25176.0739 5032.5348 38347.1135 307.4152 33314.5787 38393.8197 301.9145 PRESSURE: 491200 0 0 0 0 0 0 0 0 0 GPRESSURE: 491200 0 0 0 0 0 0 0 0 0 PRESSAVG: 491200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491200 0 0 0 0 0 0 0 0 0 ENERGY: 491200 1741.1953 3352.0003 3465.3040 681.3651 -39.0578 -1073.9325 0.0000 25187.9571 5005.2571 38320.0885 305.7490 33314.8314 38361.6561 301.4953 PRESSURE: 491300 0 0 0 0 0 0 0 0 0 GPRESSURE: 491300 0 0 0 0 0 0 0 0 0 PRESSAVG: 491300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491300 0 0 0 0 0 0 0 0 0 ENERGY: 491300 1731.8866 3355.0200 3454.3815 721.3850 -38.5285 -1062.5892 0.0000 25195.9462 4968.3389 38325.8404 303.4938 33357.5015 38371.5601 303.0806 PRESSURE: 491400 0 0 0 0 0 0 0 0 0 GPRESSURE: 491400 0 0 0 0 0 0 0 0 0 PRESSAVG: 491400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491400 0 0 0 0 0 0 0 0 0 ENERGY: 491400 1746.0693 3325.3139 3516.3190 722.6685 -37.6603 -1084.5743 0.0000 25165.3352 4953.3873 38306.8585 302.5805 33353.4713 38349.4248 301.3056 PRESSURE: 491500 0 0 0 0 0 0 0 0 0 GPRESSURE: 491500 0 0 0 0 0 0 0 0 0 PRESSAVG: 491500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491500 0 0 0 0 0 0 0 0 0 ENERGY: 491500 1789.0141 3341.1770 3534.0256 700.0517 -36.0383 -1102.7014 0.0000 25184.7132 4915.9114 38326.1532 300.2912 33410.2419 38363.5798 302.8384 PRESSURE: 491600 0 0 0 0 0 0 0 0 0 GPRESSURE: 491600 0 0 0 0 0 0 0 0 0 PRESSAVG: 491600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491600 0 0 0 0 0 0 0 0 0 ENERGY: 491600 1731.3806 3347.1753 3501.0208 734.6641 -37.9434 -1126.7397 0.0000 25198.7927 4893.7344 38242.0846 298.9365 33348.3503 38282.4005 301.1885 PRESSURE: 491700 0 0 0 0 0 0 0 0 0 GPRESSURE: 491700 0 0 0 0 0 0 0 0 0 PRESSAVG: 491700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491700 0 0 0 0 0 0 0 0 0 ENERGY: 491700 1753.8669 3314.0649 3489.5641 719.1968 -37.9512 -1165.0063 0.0000 25222.4403 4936.1956 38232.3710 301.5303 33296.1754 38274.6492 299.5408 PRESSURE: 491800 0 0 0 0 0 0 0 0 0 GPRESSURE: 491800 0 0 0 0 0 0 0 0 0 PRESSAVG: 491800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491800 0 0 0 0 0 0 0 0 0 ENERGY: 491800 1726.1340 3272.3955 3487.9775 696.8135 -37.7638 -1038.3634 0.0000 25175.4826 4958.4387 38241.1147 302.8890 33282.6759 38280.3913 298.2299 PRESSURE: 491900 0 0 0 0 0 0 0 0 0 GPRESSURE: 491900 0 0 0 0 0 0 0 0 0 PRESSAVG: 491900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 491900 0 0 0 0 0 0 0 0 0 ENERGY: 491900 1743.6712 3355.3598 3496.5156 680.9421 -37.4560 -1065.5444 0.0000 25189.5475 4917.3712 38280.4071 300.3804 33363.0359 38321.5301 299.9019 PRESSURE: 492000 0 0 0 0 0 0 0 0 0 GPRESSURE: 492000 0 0 0 0 0 0 0 0 0 PRESSAVG: 492000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492000 0 0 0 0 0 0 0 0 0 TIMING: 492000 CPU: 6340.98, 0.0128724/step Wall: 6387.19, 0.0129639/step, 0.0360107 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 492000 1772.4769 3367.3918 3494.0872 743.7462 -37.5829 -1106.3077 0.0000 25200.2507 4908.7071 38342.7693 299.8512 33434.0621 38384.6182 301.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 492000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 492000 WRITING COORDINATES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 492100 0 0 0 0 0 0 0 0 0 GPRESSURE: 492100 0 0 0 0 0 0 0 0 0 PRESSAVG: 492100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492100 0 0 0 0 0 0 0 0 0 ENERGY: 492100 1740.8840 3313.1024 3485.9487 711.7203 -37.7773 -1072.2251 0.0000 25174.7567 4938.6260 38255.0356 301.6788 33316.4096 38297.2578 302.0896 PRESSURE: 492200 0 0 0 0 0 0 0 0 0 GPRESSURE: 492200 0 0 0 0 0 0 0 0 0 PRESSAVG: 492200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492200 0 0 0 0 0 0 0 0 0 ENERGY: 492200 1724.4012 3364.3029 3488.3021 724.4978 -37.4953 -1093.4647 0.0000 25179.9338 4928.6691 38279.1469 301.0705 33350.4778 38317.7030 299.8951 LDB: ============= START OF LOAD BALANCING ============== 6391.16 LDB: ============== END OF LOAD BALANCING =============== 6391.16 LDB: =============== DONE WITH MIGRATION ================ 6391.16 PRESSURE: 492300 0 0 0 0 0 0 0 0 0 GPRESSURE: 492300 0 0 0 0 0 0 0 0 0 PRESSAVG: 492300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492300 0 0 0 0 0 0 0 0 0 ENERGY: 492300 1740.3663 3343.0787 3453.9213 733.1365 -36.6767 -1131.9969 0.0000 25200.5069 4924.0102 38226.3464 300.7859 33302.3362 38269.5659 300.4594 LDB: ============= START OF LOAD BALANCING ============== 6392.47 LDB: ============== END OF LOAD BALANCING =============== 6392.48 LDB: =============== DONE WITH MIGRATION ================ 6392.48 PRESSURE: 492400 0 0 0 0 0 0 0 0 0 GPRESSURE: 492400 0 0 0 0 0 0 0 0 0 PRESSAVG: 492400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492400 0 0 0 0 0 0 0 0 0 ENERGY: 492400 1774.5267 3411.7855 3499.9725 698.5321 -37.4585 -1167.0909 0.0000 25209.7828 4890.5319 38280.5822 298.7409 33390.0503 38317.4876 299.3108 PRESSURE: 492500 0 0 0 0 0 0 0 0 0 GPRESSURE: 492500 0 0 0 0 0 0 0 0 0 PRESSAVG: 492500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492500 0 0 0 0 0 0 0 0 0 ENERGY: 492500 1712.9172 3387.8324 3480.9254 690.1135 -37.9651 -1089.6197 0.0000 25208.4685 4912.8838 38265.5558 300.1063 33352.6721 38306.8543 300.4380 PRESSURE: 492600 0 0 0 0 0 0 0 0 0 GPRESSURE: 492600 0 0 0 0 0 0 0 0 0 PRESSAVG: 492600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492600 0 0 0 0 0 0 0 0 0 ENERGY: 492600 1710.8974 3300.3453 3497.3695 695.9279 -35.7280 -1082.3088 0.0000 25195.9096 4942.3958 38224.8089 301.9090 33282.4130 38265.5433 299.0407 PRESSURE: 492700 0 0 0 0 0 0 0 0 0 GPRESSURE: 492700 0 0 0 0 0 0 0 0 0 PRESSAVG: 492700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492700 0 0 0 0 0 0 0 0 0 ENERGY: 492700 1729.2803 3388.2606 3489.1254 699.5079 -35.1214 -1075.3329 0.0000 25198.4917 4881.6222 38275.8338 298.1967 33394.2116 38314.7295 299.0083 PRESSURE: 492800 0 0 0 0 0 0 0 0 0 GPRESSURE: 492800 0 0 0 0 0 0 0 0 0 PRESSAVG: 492800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492800 0 0 0 0 0 0 0 0 0 ENERGY: 492800 1722.9421 3383.2234 3474.7468 719.3703 -35.8023 -1104.5515 0.0000 25194.3442 4852.8043 38207.0774 296.4363 33354.2730 38247.1770 298.7832 PRESSURE: 492900 0 0 0 0 0 0 0 0 0 GPRESSURE: 492900 0 0 0 0 0 0 0 0 0 PRESSAVG: 492900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 492900 0 0 0 0 0 0 0 0 0 ENERGY: 492900 1742.3848 3313.3190 3472.3503 690.5174 -37.0834 -1105.0953 0.0000 25215.7364 4939.4310 38231.5602 301.7279 33292.1292 38276.4375 298.1500 PRESSURE: 493000 0 0 0 0 0 0 0 0 0 GPRESSURE: 493000 0 0 0 0 0 0 0 0 0 PRESSAVG: 493000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493000 0 0 0 0 0 0 0 0 0 TIMING: 493000 CPU: 6353.87, 0.0128907/step Wall: 6400.17, 0.0129819/step, 0.0324548 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 493000 1795.7690 3312.3996 3510.1950 712.6302 -39.1004 -1131.2003 0.0000 25212.6218 4891.1127 38264.4276 298.7764 33373.3149 38305.3243 300.5453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 493000 WRITING COORDINATES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 493100 0 0 0 0 0 0 0 0 0 GPRESSURE: 493100 0 0 0 0 0 0 0 0 0 PRESSAVG: 493100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493100 0 0 0 0 0 0 0 0 0 ENERGY: 493100 1760.0431 3350.9301 3484.1793 721.7766 -38.3557 -1101.6287 0.0000 25179.4127 4831.7560 38188.1134 295.1505 33356.3574 38225.8534 298.6826 PRESSURE: 493200 0 0 0 0 0 0 0 0 0 GPRESSURE: 493200 0 0 0 0 0 0 0 0 0 PRESSAVG: 493200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493200 0 0 0 0 0 0 0 0 0 ENERGY: 493200 1750.0997 3331.0002 3465.2866 714.6452 -38.0255 -1080.1471 0.0000 25164.0073 4907.1404 38214.0067 299.7554 33306.8663 38251.1928 298.8933 PRESSURE: 493300 0 0 0 0 0 0 0 0 0 GPRESSURE: 493300 0 0 0 0 0 0 0 0 0 PRESSAVG: 493300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493300 0 0 0 0 0 0 0 0 0 ENERGY: 493300 1779.6148 3326.7050 3517.3787 715.8679 -37.7352 -1140.9250 0.0000 25182.7527 4849.5263 38193.1851 296.2361 33343.6588 38236.8011 300.3815 PRESSURE: 493400 0 0 0 0 0 0 0 0 0 GPRESSURE: 493400 0 0 0 0 0 0 0 0 0 PRESSAVG: 493400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493400 0 0 0 0 0 0 0 0 0 ENERGY: 493400 1769.2797 3296.2794 3475.4141 741.6721 -38.1539 -1098.9449 0.0000 25179.2394 4902.6872 38227.4732 299.4834 33324.7859 38267.7735 298.8818 PRESSURE: 493500 0 0 0 0 0 0 0 0 0 GPRESSURE: 493500 0 0 0 0 0 0 0 0 0 PRESSAVG: 493500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493500 0 0 0 0 0 0 0 0 0 ENERGY: 493500 1776.5731 3369.2577 3497.2777 697.6290 -38.4245 -1165.9522 0.0000 25221.6271 4920.6858 38278.6738 300.5829 33357.9880 38315.7124 299.3382 PRESSURE: 493600 0 0 0 0 0 0 0 0 0 GPRESSURE: 493600 0 0 0 0 0 0 0 0 0 PRESSAVG: 493600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493600 0 0 0 0 0 0 0 0 0 ENERGY: 493600 1748.5783 3329.3147 3463.3081 698.0389 -38.2583 -1122.9818 0.0000 25205.7040 4902.8924 38186.5964 299.4960 33283.7040 38229.6466 299.6448 PRESSURE: 493700 0 0 0 0 0 0 0 0 0 GPRESSURE: 493700 0 0 0 0 0 0 0 0 0 PRESSAVG: 493700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493700 0 0 0 0 0 0 0 0 0 ENERGY: 493700 1737.4401 3268.9594 3474.8747 716.4896 -36.9503 -1113.3700 0.0000 25213.4399 4913.7887 38174.6720 300.1616 33260.8833 38212.4368 297.0659 PRESSURE: 493800 0 0 0 0 0 0 0 0 0 GPRESSURE: 493800 0 0 0 0 0 0 0 0 0 PRESSAVG: 493800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493800 0 0 0 0 0 0 0 0 0 ENERGY: 493800 1744.4381 3270.5455 3452.4413 722.8648 -37.6416 -1128.2016 0.0000 25211.5289 4910.4480 38146.4234 299.9575 33235.9754 38183.8413 296.1864 PRESSURE: 493900 0 0 0 0 0 0 0 0 0 GPRESSURE: 493900 0 0 0 0 0 0 0 0 0 PRESSAVG: 493900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 493900 0 0 0 0 0 0 0 0 0 ENERGY: 493900 1744.4274 3229.1289 3486.4239 727.6310 -36.8480 -1113.3987 0.0000 25216.2591 4966.4577 38220.0812 303.3789 33253.6236 38260.3505 297.4622 PRESSURE: 494000 0 0 0 0 0 0 0 0 0 GPRESSURE: 494000 0 0 0 0 0 0 0 0 0 PRESSAVG: 494000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494000 0 0 0 0 0 0 0 0 0 TIMING: 494000 CPU: 6366.75, 0.0128877/step Wall: 6413.16, 0.0129831/step, 0.0288512 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 494000 1774.2973 3369.8046 3462.6641 718.1093 -36.8461 -1148.5012 0.0000 25203.0387 4912.8535 38255.4201 300.1044 33342.5666 38292.5512 299.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 494000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 494000 WRITING COORDINATES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 494100 0 0 0 0 0 0 0 0 0 GPRESSURE: 494100 0 0 0 0 0 0 0 0 0 PRESSAVG: 494100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494100 0 0 0 0 0 0 0 0 0 ENERGY: 494100 1812.7369 3346.9277 3480.5959 716.9368 -38.3734 -1161.7006 0.0000 25225.0558 4901.8345 38284.0138 299.4313 33382.1792 38320.2176 301.8386 PRESSURE: 494200 0 0 0 0 0 0 0 0 0 GPRESSURE: 494200 0 0 0 0 0 0 0 0 0 PRESSAVG: 494200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494200 0 0 0 0 0 0 0 0 0 ENERGY: 494200 1736.1586 3321.6229 3448.8037 721.3786 -37.3012 -1097.1635 0.0000 25204.3351 4937.7828 38235.6170 301.6273 33297.8342 38278.6381 300.3958 PRESSURE: 494300 0 0 0 0 0 0 0 0 0 GPRESSURE: 494300 0 0 0 0 0 0 0 0 0 PRESSAVG: 494300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494300 0 0 0 0 0 0 0 0 0 ENERGY: 494300 1787.2702 3315.2920 3469.4485 713.4092 -37.1265 -1107.0127 0.0000 25196.1475 4907.7962 38245.2243 299.7955 33337.4281 38285.0591 298.8422 PRESSURE: 494400 0 0 0 0 0 0 0 0 0 GPRESSURE: 494400 0 0 0 0 0 0 0 0 0 PRESSAVG: 494400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494400 0 0 0 0 0 0 0 0 0 ENERGY: 494400 1749.4483 3352.5270 3464.2604 704.3701 -36.7315 -1103.7073 0.0000 25179.4290 4931.5275 38241.1235 301.2451 33309.5960 38279.1849 299.7543 PRESSURE: 494500 0 0 0 0 0 0 0 0 0 GPRESSURE: 494500 0 0 0 0 0 0 0 0 0 PRESSAVG: 494500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494500 0 0 0 0 0 0 0 0 0 ENERGY: 494500 1724.5616 3369.2859 3504.2581 681.7446 -37.1391 -1105.4107 0.0000 25191.4062 4890.4249 38219.1315 298.7344 33328.7066 38264.3153 299.4224 PRESSURE: 494600 0 0 0 0 0 0 0 0 0 GPRESSURE: 494600 0 0 0 0 0 0 0 0 0 PRESSAVG: 494600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494600 0 0 0 0 0 0 0 0 0 ENERGY: 494600 1784.3870 3329.7575 3479.6856 718.4717 -37.2596 -1117.7896 0.0000 25212.7960 4907.0225 38277.0710 299.7482 33370.0485 38316.9617 299.8117 PRESSURE: 494700 0 0 0 0 0 0 0 0 0 GPRESSURE: 494700 0 0 0 0 0 0 0 0 0 PRESSAVG: 494700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494700 0 0 0 0 0 0 0 0 0 ENERGY: 494700 1812.6858 3373.2157 3445.3001 713.0675 -38.0159 -1091.4884 0.0000 25208.6014 4890.0108 38313.3770 298.7091 33423.3661 38345.2948 299.8517 PRESSURE: 494800 0 0 0 0 0 0 0 0 0 GPRESSURE: 494800 0 0 0 0 0 0 0 0 0 PRESSAVG: 494800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494800 0 0 0 0 0 0 0 0 0 ENERGY: 494800 1783.7317 3304.5332 3499.8560 723.6961 -36.9551 -1129.9653 0.0000 25212.9110 4967.8059 38325.6134 303.4612 33357.8075 38368.1964 302.8469 PRESSURE: 494900 0 0 0 0 0 0 0 0 0 GPRESSURE: 494900 0 0 0 0 0 0 0 0 0 PRESSAVG: 494900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 494900 0 0 0 0 0 0 0 0 0 ENERGY: 494900 1816.3023 3401.9262 3478.6382 706.3373 -36.6845 -1163.3963 0.0000 25220.2495 4893.2990 38316.6717 298.9099 33423.3728 38353.0469 300.8100 PRESSURE: 495000 0 0 0 0 0 0 0 0 0 GPRESSURE: 495000 0 0 0 0 0 0 0 0 0 PRESSAVG: 495000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495000 0 0 0 0 0 0 0 0 0 TIMING: 495000 CPU: 6379.63, 0.012876/step Wall: 6426.12, 0.012969/step, 0.0252174 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 495000 1755.5359 3318.9014 3478.8472 723.8044 -36.1399 -1074.3333 0.0000 25203.7832 4907.1464 38277.5451 299.7558 33370.3988 38316.9515 301.0841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 495100 0 0 0 0 0 0 0 0 0 GPRESSURE: 495100 0 0 0 0 0 0 0 0 0 PRESSAVG: 495100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495100 0 0 0 0 0 0 0 0 0 ENERGY: 495100 1753.0733 3370.9569 3463.9572 699.9110 -36.4585 -1072.1601 0.0000 25206.8418 4869.8042 38255.9259 297.4747 33386.1217 38294.6148 301.6562 PRESSURE: 495200 0 0 0 0 0 0 0 0 0 GPRESSURE: 495200 0 0 0 0 0 0 0 0 0 PRESSAVG: 495200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495200 0 0 0 0 0 0 0 0 0 ENERGY: 495200 1758.9068 3359.9234 3473.6968 666.0664 -36.9082 -1058.6835 0.0000 25191.0161 4841.9342 38195.9520 295.7723 33354.0178 38233.3413 299.7642 PRESSURE: 495300 0 0 0 0 0 0 0 0 0 GPRESSURE: 495300 0 0 0 0 0 0 0 0 0 PRESSAVG: 495300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495300 0 0 0 0 0 0 0 0 0 ENERGY: 495300 1759.2578 3387.8414 3467.6052 695.7014 -36.3710 -1151.7411 0.0000 25215.4432 4925.7811 38263.5180 300.8941 33337.7368 38303.8516 299.9042 PRESSURE: 495400 0 0 0 0 0 0 0 0 0 GPRESSURE: 495400 0 0 0 0 0 0 0 0 0 PRESSAVG: 495400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495400 0 0 0 0 0 0 0 0 0 ENERGY: 495400 1713.7335 3329.6241 3478.4262 695.6879 -35.0706 -1079.9713 0.0000 25198.2325 4940.8095 38241.4719 301.8121 33300.6624 38281.0856 300.8434 PRESSURE: 495500 0 0 0 0 0 0 0 0 0 GPRESSURE: 495500 0 0 0 0 0 0 0 0 0 PRESSAVG: 495500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495500 0 0 0 0 0 0 0 0 0 ENERGY: 495500 1781.6986 3385.5711 3441.3588 690.4914 -36.2448 -1115.2604 0.0000 25222.8672 4823.8662 38194.3480 294.6686 33370.4818 38234.3545 299.9829 PRESSURE: 495600 0 0 0 0 0 0 0 0 0 GPRESSURE: 495600 0 0 0 0 0 0 0 0 0 PRESSAVG: 495600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495600 0 0 0 0 0 0 0 0 0 ENERGY: 495600 1799.6393 3351.7922 3476.5002 771.3370 -36.6401 -1142.1550 0.0000 25222.7120 4892.7686 38335.9542 298.8775 33443.1857 38375.8152 300.8158 PRESSURE: 495700 0 0 0 0 0 0 0 0 0 GPRESSURE: 495700 0 0 0 0 0 0 0 0 0 PRESSAVG: 495700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495700 0 0 0 0 0 0 0 0 0 ENERGY: 495700 1773.7638 3359.4477 3459.7739 711.1740 -36.0016 -1102.9179 0.0000 25216.8420 4914.6718 38296.7537 300.2155 33382.0820 38334.0865 301.2388 PRESSURE: 495800 0 0 0 0 0 0 0 0 0 GPRESSURE: 495800 0 0 0 0 0 0 0 0 0 PRESSAVG: 495800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495800 0 0 0 0 0 0 0 0 0 ENERGY: 495800 1779.1329 3370.1694 3469.1303 701.0331 -36.2134 -1088.3631 0.0000 25195.4863 4920.3239 38310.6994 300.5608 33390.3754 38351.3109 301.9547 PRESSURE: 495900 0 0 0 0 0 0 0 0 0 GPRESSURE: 495900 0 0 0 0 0 0 0 0 0 PRESSAVG: 495900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 495900 0 0 0 0 0 0 0 0 0 ENERGY: 495900 1751.4408 3294.1920 3514.8639 699.3462 -36.8951 -1101.0186 0.0000 25182.3169 4912.0490 38216.2951 300.0553 33304.2461 38260.1577 299.8888 PRESSURE: 496000 0 0 0 0 0 0 0 0 0 GPRESSURE: 496000 0 0 0 0 0 0 0 0 0 PRESSAVG: 496000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496000 0 0 0 0 0 0 0 0 0 TIMING: 496000 CPU: 6392.48, 0.0128545/step Wall: 6439.07, 0.0129467/step, 0.0215779 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 496000 1742.9301 3327.3067 3497.7177 703.5355 -37.4443 -1086.2861 0.0000 25182.8169 4954.3973 38284.9738 302.6422 33330.5766 38322.0575 299.4389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 496000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 496000 WRITING COORDINATES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496100 0 0 0 0 0 0 0 0 0 GPRESSURE: 496100 0 0 0 0 0 0 0 0 0 PRESSAVG: 496100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496100 0 0 0 0 0 0 0 0 0 ENERGY: 496100 1794.1486 3350.5443 3500.4671 707.2728 -36.7637 -1139.1719 0.0000 25203.4886 4922.8341 38302.8200 300.7141 33379.9859 38342.6139 300.3544 PRESSURE: 496200 0 0 0 0 0 0 0 0 0 GPRESSURE: 496200 0 0 0 0 0 0 0 0 0 PRESSAVG: 496200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496200 0 0 0 0 0 0 0 0 0 ENERGY: 496200 1751.8937 3327.1624 3455.2751 715.9320 -36.5441 -1094.9958 0.0000 25181.8718 4921.3512 38221.9465 300.6235 33300.5952 38263.2701 300.9396 LDB: ============= START OF LOAD BALANCING ============== 6443.04 LDB: ============== END OF LOAD BALANCING =============== 6443.04 LDB: =============== DONE WITH MIGRATION ================ 6443.04 PRESSURE: 496300 0 0 0 0 0 0 0 0 0 GPRESSURE: 496300 0 0 0 0 0 0 0 0 0 PRESSAVG: 496300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496300 0 0 0 0 0 0 0 0 0 ENERGY: 496300 1767.7439 3344.0356 3478.4773 724.0390 -35.7880 -1094.8447 0.0000 25202.9167 4835.3989 38221.9788 295.3731 33386.5799 38259.8080 300.4225 LDB: ============= START OF LOAD BALANCING ============== 6444.36 LDB: ============== END OF LOAD BALANCING =============== 6444.36 LDB: =============== DONE WITH MIGRATION ================ 6444.36 PRESSURE: 496400 0 0 0 0 0 0 0 0 0 GPRESSURE: 496400 0 0 0 0 0 0 0 0 0 PRESSAVG: 496400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496400 0 0 0 0 0 0 0 0 0 ENERGY: 496400 1767.1043 3338.4962 3478.1731 697.6664 -35.8776 -1111.4177 0.0000 25189.7757 4871.5996 38195.5200 297.5844 33323.9204 38235.0025 298.4609 PRESSURE: 496500 0 0 0 0 0 0 0 0 0 GPRESSURE: 496500 0 0 0 0 0 0 0 0 0 PRESSAVG: 496500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496500 0 0 0 0 0 0 0 0 0 ENERGY: 496500 1760.5193 3328.9437 3496.8554 750.7831 -36.1111 -1169.0099 0.0000 25185.3474 4885.7195 38203.0474 298.4469 33317.3279 38239.6649 299.2539 PRESSURE: 496600 0 0 0 0 0 0 0 0 0 GPRESSURE: 496600 0 0 0 0 0 0 0 0 0 PRESSAVG: 496600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496600 0 0 0 0 0 0 0 0 0 ENERGY: 496600 1766.4759 3324.6720 3466.4603 721.3413 -36.9926 -1089.3765 0.0000 25184.3285 4936.4721 38273.3810 301.5472 33336.9089 38314.7617 299.2223 PRESSURE: 496700 0 0 0 0 0 0 0 0 0 GPRESSURE: 496700 0 0 0 0 0 0 0 0 0 PRESSAVG: 496700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496700 0 0 0 0 0 0 0 0 0 ENERGY: 496700 1776.4223 3377.0099 3463.5966 693.1843 -37.8505 -1125.0909 0.0000 25186.1859 4875.9523 38209.4100 297.8503 33333.4577 38248.0768 300.9891 PRESSURE: 496800 0 0 0 0 0 0 0 0 0 GPRESSURE: 496800 0 0 0 0 0 0 0 0 0 PRESSAVG: 496800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496800 0 0 0 0 0 0 0 0 0 ENERGY: 496800 1747.8431 3315.2038 3482.3058 717.7714 -37.0419 -1144.3863 0.0000 25216.9090 4927.1000 38225.7051 300.9747 33298.6050 38262.8426 297.9538 PRESSURE: 496900 0 0 0 0 0 0 0 0 0 GPRESSURE: 496900 0 0 0 0 0 0 0 0 0 PRESSAVG: 496900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 496900 0 0 0 0 0 0 0 0 0 ENERGY: 496900 1750.3371 3297.4561 3484.8251 710.3904 -37.0950 -1141.5386 0.0000 25218.0670 4870.3411 38152.7832 297.5075 33282.4421 38191.2412 298.7154 PRESSURE: 497000 0 0 0 0 0 0 0 0 0 GPRESSURE: 497000 0 0 0 0 0 0 0 0 0 PRESSAVG: 497000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497000 0 0 0 0 0 0 0 0 0 TIMING: 497000 CPU: 6405.39, 0.0129022/step Wall: 6452.07, 0.0129971/step, 0.0180515 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 497000 1748.5336 3305.3256 3505.4994 701.7156 -36.4723 -1096.0647 0.0000 25203.0792 4885.8660 38217.4824 298.4559 33331.6164 38256.1118 298.4908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 497000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 497000 WRITING COORDINATES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 497100 0 0 0 0 0 0 0 0 0 GPRESSURE: 497100 0 0 0 0 0 0 0 0 0 PRESSAVG: 497100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497100 0 0 0 0 0 0 0 0 0 ENERGY: 497100 1752.1539 3317.6606 3475.9559 685.7066 -37.2301 -1136.6057 0.0000 25219.1873 4945.4165 38222.2449 302.0936 33276.8285 38264.8274 298.5583 PRESSURE: 497200 0 0 0 0 0 0 0 0 0 GPRESSURE: 497200 0 0 0 0 0 0 0 0 0 PRESSAVG: 497200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497200 0 0 0 0 0 0 0 0 0 ENERGY: 497200 1784.4545 3274.7848 3471.2398 707.7649 -36.8564 -1127.5173 0.0000 25234.4068 4823.6182 38131.8953 294.6534 33308.2771 38171.7894 297.6063 PRESSURE: 497300 0 0 0 0 0 0 0 0 0 GPRESSURE: 497300 0 0 0 0 0 0 0 0 0 PRESSAVG: 497300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497300 0 0 0 0 0 0 0 0 0 ENERGY: 497300 1737.5553 3285.1426 3513.8236 707.0877 -36.8092 -1110.6403 0.0000 25206.3454 4812.7122 38115.2173 293.9872 33302.5051 38154.2752 295.6891 PRESSURE: 497400 0 0 0 0 0 0 0 0 0 GPRESSURE: 497400 0 0 0 0 0 0 0 0 0 PRESSAVG: 497400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497400 0 0 0 0 0 0 0 0 0 ENERGY: 497400 1751.7686 3329.7753 3460.7261 692.4675 -36.4732 -1079.1604 0.0000 25206.1649 4816.0618 38141.3306 294.1919 33325.2687 38178.3407 296.3596 PRESSURE: 497500 0 0 0 0 0 0 0 0 0 GPRESSURE: 497500 0 0 0 0 0 0 0 0 0 PRESSAVG: 497500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497500 0 0 0 0 0 0 0 0 0 ENERGY: 497500 1732.4646 3351.6212 3521.0324 697.8426 -36.6847 -1128.1510 0.0000 25227.6644 4838.1573 38203.9468 295.5416 33365.7895 38244.9620 297.2203 PRESSURE: 497600 0 0 0 0 0 0 0 0 0 GPRESSURE: 497600 0 0 0 0 0 0 0 0 0 PRESSAVG: 497600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497600 0 0 0 0 0 0 0 0 0 ENERGY: 497600 1720.1690 3314.7872 3486.7826 696.8558 -36.3616 -1075.1233 0.0000 25181.2198 4927.6614 38215.9909 301.0090 33288.3295 38259.0801 299.7168 PRESSURE: 497700 0 0 0 0 0 0 0 0 0 GPRESSURE: 497700 0 0 0 0 0 0 0 0 0 PRESSAVG: 497700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497700 0 0 0 0 0 0 0 0 0 ENERGY: 497700 1790.7958 3359.5168 3504.2246 699.9739 -35.5664 -1097.2720 0.0000 25176.8518 4824.2821 38222.8066 294.6940 33398.5245 38257.1720 299.8697 PRESSURE: 497800 0 0 0 0 0 0 0 0 0 GPRESSURE: 497800 0 0 0 0 0 0 0 0 0 PRESSAVG: 497800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497800 0 0 0 0 0 0 0 0 0 ENERGY: 497800 1773.0744 3351.4152 3439.1087 702.5260 -36.5343 -1080.2744 0.0000 25184.3332 4897.5283 38231.1771 299.1683 33333.6488 38273.0802 298.5757 PRESSURE: 497900 0 0 0 0 0 0 0 0 0 GPRESSURE: 497900 0 0 0 0 0 0 0 0 0 PRESSAVG: 497900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 497900 0 0 0 0 0 0 0 0 0 ENERGY: 497900 1830.0598 3308.9862 3453.0757 699.1415 -36.3677 -1069.0951 0.0000 25179.6004 4791.1294 38156.5303 292.6689 33365.4008 38192.2001 298.5397 PRESSURE: 498000 0 0 0 0 0 0 0 0 0 GPRESSURE: 498000 0 0 0 0 0 0 0 0 0 PRESSAVG: 498000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498000 0 0 0 0 0 0 0 0 0 TIMING: 498000 CPU: 6418.25, 0.0128625/step Wall: 6465.02, 0.0129565/step, 0.0143961 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 498000 1713.6647 3377.7052 3464.1969 690.8402 -36.6316 -1125.5405 0.0000 25186.2687 4897.7188 38168.2222 299.1799 33270.5034 38210.1380 296.7708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 498000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 498000 WRITING COORDINATES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 498100 0 0 0 0 0 0 0 0 0 GPRESSURE: 498100 0 0 0 0 0 0 0 0 0 PRESSAVG: 498100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498100 0 0 0 0 0 0 0 0 0 ENERGY: 498100 1787.2096 3258.9485 3514.4931 694.5323 -37.3341 -1088.2367 0.0000 25180.1658 4841.3749 38151.1536 295.7381 33309.7787 38191.9378 297.2620 PRESSURE: 498200 0 0 0 0 0 0 0 0 0 GPRESSURE: 498200 0 0 0 0 0 0 0 0 0 PRESSAVG: 498200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498200 0 0 0 0 0 0 0 0 0 ENERGY: 498200 1788.5590 3270.0678 3463.0374 714.8966 -36.8201 -1125.4510 0.0000 25184.5129 4892.4132 38151.2158 298.8558 33258.8026 38190.4384 296.2664 PRESSURE: 498300 0 0 0 0 0 0 0 0 0 GPRESSURE: 498300 0 0 0 0 0 0 0 0 0 PRESSAVG: 498300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498300 0 0 0 0 0 0 0 0 0 ENERGY: 498300 1780.2384 3275.1645 3490.5293 741.6554 -37.1226 -1136.1811 0.0000 25196.7546 4869.2908 38180.3293 297.4434 33311.0384 38221.6652 298.2208 PRESSURE: 498400 0 0 0 0 0 0 0 0 0 GPRESSURE: 498400 0 0 0 0 0 0 0 0 0 PRESSAVG: 498400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498400 0 0 0 0 0 0 0 0 0 ENERGY: 498400 1767.5964 3301.2351 3497.5578 722.2204 -37.5424 -1060.7108 0.0000 25169.2228 4842.6698 38202.2491 295.8172 33359.5793 38241.0836 296.9323 PRESSURE: 498500 0 0 0 0 0 0 0 0 0 GPRESSURE: 498500 0 0 0 0 0 0 0 0 0 PRESSAVG: 498500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498500 0 0 0 0 0 0 0 0 0 ENERGY: 498500 1762.3059 3291.4087 3465.0053 725.7495 -36.3071 -1071.3933 0.0000 25184.4623 4949.5870 38270.8183 302.3483 33321.2313 38310.2357 299.6030 PRESSURE: 498600 0 0 0 0 0 0 0 0 0 GPRESSURE: 498600 0 0 0 0 0 0 0 0 0 PRESSAVG: 498600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498600 0 0 0 0 0 0 0 0 0 ENERGY: 498600 1787.5859 3339.3922 3496.7107 689.6022 -35.9627 -1105.1572 0.0000 25214.5283 4894.7949 38281.4942 299.0013 33386.6994 38318.1370 299.9098 PRESSURE: 498700 0 0 0 0 0 0 0 0 0 GPRESSURE: 498700 0 0 0 0 0 0 0 0 0 PRESSAVG: 498700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498700 0 0 0 0 0 0 0 0 0 ENERGY: 498700 1740.5947 3318.8984 3493.2821 721.5362 -35.2842 -1087.1588 0.0000 25215.6113 4938.1012 38305.5810 301.6467 33367.4797 38343.8041 300.3631 PRESSURE: 498800 0 0 0 0 0 0 0 0 0 GPRESSURE: 498800 0 0 0 0 0 0 0 0 0 PRESSAVG: 498800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498800 0 0 0 0 0 0 0 0 0 ENERGY: 498800 1722.5569 3310.3076 3469.2049 725.0505 -35.7708 -1088.1572 0.0000 25221.4455 4978.7815 38303.4190 304.1317 33324.6375 38350.5087 300.9623 PRESSURE: 498900 0 0 0 0 0 0 0 0 0 GPRESSURE: 498900 0 0 0 0 0 0 0 0 0 PRESSAVG: 498900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 498900 0 0 0 0 0 0 0 0 0 ENERGY: 498900 1705.3890 3361.1215 3453.6821 699.1951 -37.4701 -1128.0285 0.0000 25205.0911 4979.3671 38238.3473 304.1675 33258.9802 38276.7984 300.9940 PRESSURE: 499000 0 0 0 0 0 0 0 0 0 GPRESSURE: 499000 0 0 0 0 0 0 0 0 0 PRESSAVG: 499000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499000 0 0 0 0 0 0 0 0 0 TIMING: 499000 CPU: 6431.09, 0.0128417/step Wall: 6477.97, 0.0129446/step, 0.0107872 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 499000 1807.1903 3336.4833 3485.8341 711.8146 -37.5573 -1171.2152 0.0000 25234.4665 4869.3761 38236.3925 297.4486 33367.0164 38272.9775 299.9806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 499000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 499000 WRITING COORDINATES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 499100 0 0 0 0 0 0 0 0 0 GPRESSURE: 499100 0 0 0 0 0 0 0 0 0 PRESSAVG: 499100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499100 0 0 0 0 0 0 0 0 0 ENERGY: 499100 1750.9079 3241.5509 3446.6973 724.2902 -37.6376 -1116.3616 0.0000 25232.0496 4934.9295 38176.4261 301.4530 33241.4967 38215.9859 298.1572 PRESSURE: 499200 0 0 0 0 0 0 0 0 0 GPRESSURE: 499200 0 0 0 0 0 0 0 0 0 PRESSAVG: 499200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499200 0 0 0 0 0 0 0 0 0 ENERGY: 499200 1680.6961 3370.9422 3438.1066 695.7907 -37.1236 -1100.1209 0.0000 25219.7394 4864.5966 38132.6270 297.1566 33268.0304 38174.8373 297.1168 PRESSURE: 499300 0 0 0 0 0 0 0 0 0 GPRESSURE: 499300 0 0 0 0 0 0 0 0 0 PRESSAVG: 499300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499300 0 0 0 0 0 0 0 0 0 ENERGY: 499300 1718.9969 3265.4690 3428.4504 747.5705 -37.0276 -1082.3230 0.0000 25201.5849 4895.5884 38138.3095 299.0498 33242.7211 38177.4488 296.7468 PRESSURE: 499400 0 0 0 0 0 0 0 0 0 GPRESSURE: 499400 0 0 0 0 0 0 0 0 0 PRESSAVG: 499400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499400 0 0 0 0 0 0 0 0 0 ENERGY: 499400 1736.2238 3326.0644 3482.3573 719.7960 -36.9371 -1144.6235 0.0000 25213.4896 4818.0823 38114.4528 294.3153 33296.3705 38155.9646 297.6252 PRESSURE: 499500 0 0 0 0 0 0 0 0 0 GPRESSURE: 499500 0 0 0 0 0 0 0 0 0 PRESSAVG: 499500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499500 0 0 0 0 0 0 0 0 0 ENERGY: 499500 1774.6949 3353.8574 3446.0020 698.8720 -36.8229 -1128.0299 0.0000 25193.6418 4825.6771 38127.8925 294.7792 33302.2153 38167.7472 295.3887 PRESSURE: 499600 0 0 0 0 0 0 0 0 0 GPRESSURE: 499600 0 0 0 0 0 0 0 0 0 PRESSAVG: 499600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499600 0 0 0 0 0 0 0 0 0 ENERGY: 499600 1724.5988 3271.8695 3481.8745 722.1817 -37.2892 -1046.3284 0.0000 25173.1154 4873.2825 38163.3049 297.6872 33290.0223 38200.4941 296.3399 PRESSURE: 499700 0 0 0 0 0 0 0 0 0 GPRESSURE: 499700 0 0 0 0 0 0 0 0 0 PRESSAVG: 499700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499700 0 0 0 0 0 0 0 0 0 ENERGY: 499700 1777.8109 3314.4617 3497.1882 721.4315 -36.7297 -1123.5837 0.0000 25211.3819 4882.0622 38244.0231 298.2235 33361.9610 38284.9675 299.0604 PRESSURE: 499800 0 0 0 0 0 0 0 0 0 GPRESSURE: 499800 0 0 0 0 0 0 0 0 0 PRESSAVG: 499800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499800 0 0 0 0 0 0 0 0 0 ENERGY: 499800 1764.5721 3370.7674 3456.7721 689.9768 -36.8108 -1121.0370 0.0000 25189.1357 4892.4190 38205.7954 298.8562 33313.3764 38243.1801 298.6984 PRESSURE: 499900 0 0 0 0 0 0 0 0 0 GPRESSURE: 499900 0 0 0 0 0 0 0 0 0 PRESSAVG: 499900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 499900 0 0 0 0 0 0 0 0 0 ENERGY: 499900 1695.9676 3322.3889 3485.9379 733.5972 -36.6158 -1095.4193 0.0000 25212.0982 4878.7816 38196.7363 298.0231 33317.9547 38237.4600 299.2530 PRESSURE: 500000 0 0 0 0 0 0 0 0 0 GPRESSURE: 500000 0 0 0 0 0 0 0 0 0 PRESSAVG: 500000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500000 0 0 0 0 0 0 0 0 0 TIMING: 500000 CPU: 6443.94, 0.0128456/step Wall: 6490.91, 0.0129369/step, 0.00718718 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 500000 1774.2948 3372.0013 3456.2704 687.1937 -38.2150 -1180.3922 0.0000 25239.1099 4846.3216 38156.5845 296.0403 33310.2629 38194.0278 296.1933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 500100 0 0 0 0 0 0 0 0 0 GPRESSURE: 500100 0 0 0 0 0 0 0 0 0 PRESSAVG: 500100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500100 0 0 0 0 0 0 0 0 0 ENERGY: 500100 1804.1528 3308.1861 3452.7338 728.9741 -37.8795 -1101.2539 0.0000 25201.6668 4808.8990 38165.4792 293.7543 33356.5802 38199.2739 296.7215 PRESSURE: 500200 0 0 0 0 0 0 0 0 0 GPRESSURE: 500200 0 0 0 0 0 0 0 0 0 PRESSAVG: 500200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500200 0 0 0 0 0 0 0 0 0 ENERGY: 500200 1759.0893 3308.1974 3429.5826 707.8403 -38.5008 -1104.0984 0.0000 25230.2122 4861.6774 38154.0000 296.9783 33292.3226 38194.2149 296.5254 LDB: ============= START OF LOAD BALANCING ============== 6494.86 LDB: ============== END OF LOAD BALANCING =============== 6494.86 LDB: =============== DONE WITH MIGRATION ================ 6494.86 PRESSURE: 500300 0 0 0 0 0 0 0 0 0 GPRESSURE: 500300 0 0 0 0 0 0 0 0 0 PRESSAVG: 500300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500300 0 0 0 0 0 0 0 0 0 ENERGY: 500300 1732.1101 3335.9496 3449.3254 683.5381 -38.1175 -1094.4797 0.0000 25211.8055 4894.2018 38174.3334 298.9651 33280.1315 38212.1477 298.7552 LDB: ============= START OF LOAD BALANCING ============== 6496.18 LDB: ============== END OF LOAD BALANCING =============== 6496.18 LDB: =============== DONE WITH MIGRATION ================ 6496.18 PRESSURE: 500400 0 0 0 0 0 0 0 0 0 GPRESSURE: 500400 0 0 0 0 0 0 0 0 0 PRESSAVG: 500400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500400 0 0 0 0 0 0 0 0 0 ENERGY: 500400 1749.9377 3285.9756 3460.2023 717.4612 -36.9571 -1059.6490 0.0000 25192.7629 4882.7813 38192.5149 298.2675 33309.7336 38232.0544 298.6198 PRESSURE: 500500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500500 0 0 0 0 0 0 0 0 0 ENERGY: 500500 1698.0703 3307.3111 3457.4443 695.7126 -35.8920 -1084.9953 0.0000 25200.1543 4928.8956 38166.7008 301.0844 33237.8052 38206.6071 297.7620 PRESSURE: 500600 0 0 0 0 0 0 0 0 0 GPRESSURE: 500600 0 0 0 0 0 0 0 0 0 PRESSAVG: 500600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500600 0 0 0 0 0 0 0 0 0 ENERGY: 500600 1724.5182 3349.5620 3461.7565 734.7680 -37.0544 -1129.3227 0.0000 25218.8612 4880.3135 38203.4022 298.1167 33323.0888 38242.7251 298.2938 PRESSURE: 500700 0 0 0 0 0 0 0 0 0 GPRESSURE: 500700 0 0 0 0 0 0 0 0 0 PRESSAVG: 500700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500700 0 0 0 0 0 0 0 0 0 ENERGY: 500700 1715.9427 3323.7704 3458.5307 717.5002 -35.3257 -1093.8152 0.0000 25227.1128 4866.7152 38180.4312 297.2861 33313.7159 38221.1908 298.0124 PRESSURE: 500800 0 0 0 0 0 0 0 0 0 GPRESSURE: 500800 0 0 0 0 0 0 0 0 0 PRESSAVG: 500800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500800 0 0 0 0 0 0 0 0 0 ENERGY: 500800 1725.2275 3315.8402 3468.8459 718.1775 -35.3432 -1131.4293 0.0000 25230.8297 4969.8594 38262.0076 303.5867 33292.1482 38302.1939 298.8972 PRESSURE: 500900 0 0 0 0 0 0 0 0 0 GPRESSURE: 500900 0 0 0 0 0 0 0 0 0 PRESSAVG: 500900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500900 0 0 0 0 0 0 0 0 0 ENERGY: 500900 1704.1482 3370.0882 3478.7496 721.5476 -34.5622 -1144.2500 0.0000 25216.7914 4975.3113 38287.8241 303.9197 33312.5128 38330.8600 300.9027 PRESSURE: 501000 0 0 0 0 0 0 0 0 0 GPRESSURE: 501000 0 0 0 0 0 0 0 0 0 PRESSAVG: 501000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501000 0 0 0 0 0 0 0 0 0 TIMING: 501000 CPU: 6456.81, 0.012873/step Wall: 6503.87, 0.0129672/step, 0.00360199 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 501000 1753.7857 3368.6363 3483.0381 702.3274 -35.2846 -1106.8394 0.0000 25212.6166 4870.3583 38248.6383 297.5086 33378.2800 38283.6894 300.3022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 501000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 501000 WRITING COORDINATES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501100 0 0 0 0 0 0 0 0 0 GPRESSURE: 501100 0 0 0 0 0 0 0 0 0 PRESSAVG: 501100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501100 0 0 0 0 0 0 0 0 0 ENERGY: 501100 1743.1177 3361.1109 3483.8878 715.6994 -36.3392 -1122.4427 0.0000 25210.7184 4889.0437 38244.7960 298.6500 33355.7524 38281.3265 299.1537 PRESSURE: 501200 0 0 0 0 0 0 0 0 0 GPRESSURE: 501200 0 0 0 0 0 0 0 0 0 PRESSAVG: 501200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501200 0 0 0 0 0 0 0 0 0 ENERGY: 501200 1788.3886 3338.4212 3479.4792 721.6665 -35.8447 -1168.7511 0.0000 25244.9050 4886.9343 38255.1990 298.5211 33368.2648 38291.8208 299.5807 PRESSURE: 501300 0 0 0 0 0 0 0 0 0 GPRESSURE: 501300 0 0 0 0 0 0 0 0 0 PRESSAVG: 501300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501300 0 0 0 0 0 0 0 0 0 ENERGY: 501300 1731.2152 3318.2916 3474.3533 735.3376 -34.9418 -1067.5996 0.0000 25205.8061 4935.3372 38297.7996 301.4779 33362.4624 38335.1264 300.1628 PRESSURE: 501400 0 0 0 0 0 0 0 0 0 GPRESSURE: 501400 0 0 0 0 0 0 0 0 0 PRESSAVG: 501400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501400 0 0 0 0 0 0 0 0 0 ENERGY: 501400 1772.0099 3313.6483 3470.2391 677.5472 -34.6338 -1072.0106 0.0000 25196.1222 4956.4812 38279.4036 302.7695 33322.9224 38317.9975 300.0085 PRESSURE: 501500 0 0 0 0 0 0 0 0 0 GPRESSURE: 501500 0 0 0 0 0 0 0 0 0 PRESSAVG: 501500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501500 0 0 0 0 0 0 0 0 0 ENERGY: 501500 1738.8025 3366.9329 3496.7289 726.6711 -34.1887 -1141.2165 0.0000 25225.6782 4923.0837 38302.4921 300.7294 33379.4084 38338.7427 301.9941 PRESSURE: 501600 0 0 0 0 0 0 0 0 0 GPRESSURE: 501600 0 0 0 0 0 0 0 0 0 PRESSAVG: 501600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501600 0 0 0 0 0 0 0 0 0 ENERGY: 501600 1666.2698 3379.7655 3459.8288 745.3079 -35.2608 -1105.0419 0.0000 25208.9549 4914.3405 38234.1646 300.1953 33319.8241 38277.7463 301.4078 PRESSURE: 501700 0 0 0 0 0 0 0 0 0 GPRESSURE: 501700 0 0 0 0 0 0 0 0 0 PRESSAVG: 501700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501700 0 0 0 0 0 0 0 0 0 ENERGY: 501700 1747.7603 3316.0095 3504.1207 706.4567 -35.3859 -1105.7511 0.0000 25211.6028 4907.1753 38251.9882 299.7576 33344.8129 38289.3764 299.8954 PRESSURE: 501800 0 0 0 0 0 0 0 0 0 GPRESSURE: 501800 0 0 0 0 0 0 0 0 0 PRESSAVG: 501800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501800 0 0 0 0 0 0 0 0 0 ENERGY: 501800 1786.6043 3289.8672 3481.6312 717.3730 -35.0022 -1113.1786 0.0000 25223.4309 4945.0875 38295.8133 302.0735 33350.7258 38333.8593 299.3406 PRESSURE: 501900 0 0 0 0 0 0 0 0 0 GPRESSURE: 501900 0 0 0 0 0 0 0 0 0 PRESSAVG: 501900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 501900 0 0 0 0 0 0 0 0 0 ENERGY: 501900 1728.0495 3322.2739 3464.1571 720.6503 -36.1459 -1132.8677 0.0000 25240.4504 4945.7705 38252.3381 302.1152 33306.5676 38287.5144 300.1354 PRESSURE: 502000 0 0 0 0 0 0 0 0 0 GPRESSURE: 502000 0 0 0 0 0 0 0 0 0 PRESSAVG: 502000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 502000 0 0 0 0 0 0 0 0 0 TIMING: 502000 CPU: 6469.69, 0.0128842/step Wall: 6516.85, 0.0129775/step, 0 hours remaining, 93.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 502000 1742.1287 3337.2939 3508.9006 712.9964 -36.2682 -1067.9525 0.0000 25204.9878 4893.9086 38295.9954 298.9472 33402.0868 38335.1438 299.8764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 502000 WRITING COORDINATES TO DCD FILE adk-step1.dcd AT STEP 502000 WRITING COORDINATES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 502000 WRITING COORDINATES TO OUTPUT FILE AT STEP 502000 CLOSING COORDINATE DCD FILE adk-step1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 502000 ==================================================== WallClock: 6516.968262 CPUTime: 6469.809082 Memory: 93.097656 MB [Partition 0][Node 0] End of program