Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.0-0-g46f867c-namd-charm-6.7.0-build-2015-Dec-21-45876 Warning> Randomization of stack pointer is turned on in kernel, thread migration may not work! Run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it, or try run with '+isomalloc_sync'. CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (48-way SMP). Charm++> cpu topology info is gathered in 0.003 seconds. Info: Built with CUDA version 6000 Did not find +devices i,j,k,... argument, using all Pe 0 physical rank 0 binding to CUDA device 0 on saotome.ks.uiuc.edu: 'GeForce GTX 980' Mem: 4095MB Rev: 5.2 Info: NAMD 2.11 for Linux-x86_64-multicore-CUDA 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 60700 for multicore-linux64-iccstatic Info: Built Mon Dec 21 10:47:12 CST 2015 by jim on despina.ks.uiuc.edu Info: 1 NAMD 2.11 Linux-x86_64-multicore-CUDA 1 saotome.ks.uiuc.edu jribeiro Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.21269 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 8.80859 MB of memory in use based on /proc/self/stat Info: Configuration file is qwikmd_equilibration_0.conf Info: Working in the current directory /Scr/scr-test-jribeiro/qwimd_tutorial_simulaitons/Ubiquitin/Ubiquitin/run TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 75.59 0 0 Info: PERIODIC CELL BASIS 2 0 75.59 0 Info: PERIODIC CELL BASIS 3 0 0 75.59 Info: PERIODIC CELL CENTER 0.38 1.37 2.06 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 0 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME qwikmd_equilibration_0.dcd Info: DCD FREQUENCY 10000 Info: DCD FIRST STEP 10000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME qwikmd_equilibration_0.xst Info: XST FREQUENCY 10000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME qwikmd_equilibration_0 Info: RESTART FILENAME qwikmd_equilibration_0.restart Info: RESTART FREQUENCY 10000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 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 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 Info: ENERGY OUTPUT STEPS 400 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 400 Info: PRESSURE OUTPUT STEPS 400 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: HARMONIC CONS SCALING 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 60 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 60 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 80 80 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.11_Linux-x86_64-multicore-CUDA.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.11_Linux-x86_64-multicore-CUDA.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 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 : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1475344169 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB Ubiquitin_QwikMD.pdb Info: STRUCTURE FILE Ubiquitin_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS toppar_water_ions_namd.str Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 917 BONDS Info: 2684 ANGLES Info: 6576 DIHEDRAL Info: 193 IMPROPER Info: 6 CROSSTERM Info: 350 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.222149 Info: TIME FOR READING PDB FILE: 0.0840211 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 40551 ATOMS Info: 27401 BONDS Info: 15339 ANGLES Info: 3293 DIHEDRALS Info: 212 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 305 CONSTRAINTS Info: 39875 RIGID BONDS Info: 81778 DEGREES OF FREEDOM Info: 13758 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13758 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 246405 amu Info: TOTAL CHARGE = 1.0021e-06 e Info: MASS DENSITY = 0.94736 g/cm^3 Info: ATOM DENSITY = 0.0938877 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 22.6424 s, 27.6289 MB of memory in use Info: Startup phase 0 took 6.79493e-05 s, 27.6484 MB of memory in use Info: ADDED 46004 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00808811 s, 30.3086 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 4.59334e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 7.4108e-17 AT 11.9974 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 1.53481e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.96691e-18 AT 11.9974 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Updated CUDA LJ table with 350 x 350 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.299556 s, 112.559 MB of memory in use Info: Startup phase 3 took 0.000140905 s, 112.559 MB of memory in use Info: Startup phase 4 took 0.000139952 s, 112.59 MB of memory in use Info: Startup phase 5 took 5.6982e-05 s, 112.59 MB of memory in use Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (5) HAS 684 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 0.0127211 s, 119.828 MB of memory in use Info: PME using 1 and 1 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 Info: PME TRANS LOCATIONS: 0 Info: PME USING 1 GRID NODES AND 1 TRANS NODES Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 7 took 0.00167489 s, 121.875 MB of memory in use Info: Startup phase 8 took 5.50747e-05 s, 121.879 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 8.10623e-05 s, 121.906 MB of memory in use Info: CREATING 1415 COMPUTE OBJECTS CUDA device 0 supports concurrent kernels. Info: Found 214 unique exclusion lists needing 616 bytes Pe 0 hosts 0 local and 64 remote patches for pe 0 Info: Startup phase 10 took 0.0120931 s, 122.074 MB of memory in use Info: Startup phase 11 took 6.29425e-05 s, 122.074 MB of memory in use Info: Startup phase 12 took 0.000282049 s, 122.34 MB of memory in use Info: Finished startup at 22.9774 s, 122.34 MB of memory in use TCL: Minimizing for 1000 steps Pe 0 has 0 local and 64 remote patches and 0 local and 896 remote computes. PRESSURE: 0 479605 129434 -211827 129436 1.21512e+06 -310132 -211828 -310131 581110 GPRESSURE: 0 432444 117838 -216185 146687 1.23516e+06 -317437 -244385 -313895 538432 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 263.6662 351.8868 706.5744 10.7699 -129628.1006 1310318.2463 0.0000 0.0000 0.0000 1182023.0430 0.0000 1182023.0430 1182023.0430 0.0000 758611.4650 735345.5770 431909.7779 758611.4650 735345.5770 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 67 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 236270 185661 -133316 185662 376978 -163977 -133315 -163978 181934 GPRESSURE: 1 197203 185841 -134793 181983 352664 -165813 -134821 -165483 147992 ENERGY: 1 263.3507 351.2768 706.6846 11.0264 -129693.5736 397350.9037 0.0200 0.0000 0.0000 268989.6886 0.0000 268989.6886 268989.6886 0.0000 265061.0240 232619.6264 431909.7779 265061.0240 232619.6264 MINIMIZER SLOWLY MOVING 32 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 53675.9 21480.5 -17125.8 21480.3 75592.1 -23226.9 -17125.3 -23226.4 50408.4 GPRESSURE: 2 19667.2 20948.4 -18107.8 21400.3 43974.5 -23433.7 -18478.4 -23165.2 17254.6 ENERGY: 2 263.3507 351.2768 706.6846 11.0264 -129803.0256 78645.9990 0.0200 0.0000 0.0000 -49824.6681 0.0000 -49824.6681 -49824.6681 0.0000 59892.1102 26965.4155 431909.7779 59892.1102 26965.4155 MINIMIZER SLOWLY MOVING 26 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 30205.6 3307.79 -2994.08 3307.63 35206.2 -6054.1 -2993.53 -6053.64 31404.8 GPRESSURE: 3 -3252.83 2971.11 -3379.68 3766.64 2336.53 -6005.07 -4057.11 -6075.63 -2062.46 ENERGY: 3 263.3507 351.2768 706.6846 11.0264 -129861.4963 35717.2223 0.0200 0.0000 0.0000 -92811.9155 0.0000 -92811.9155 -92811.9155 0.0000 32272.2276 -992.9214 431909.7779 32272.2276 -992.9214 MINIMIZER SLOWLY MOVING 9 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 26555 285.163 -448.961 285.003 28391.1 -3622.57 -448.408 -3622.11 28534.3 GPRESSURE: 4 -6645.5 129.39 -603.081 689.241 -4824.11 -3792.62 -1520.65 -3782.36 -5049.89 ENERGY: 4 263.3507 351.2768 706.6846 11.0264 -129877.2186 28753.6245 0.0200 0.0000 0.0000 -99791.2355 0.0000 -99791.2355 -99791.2355 0.0000 27826.7922 -5506.5004 431909.7779 27826.7922 -5506.5004 MINIMIZER SLOWLY MOVING 3 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 25914.9 -500.421 38.6985 -500.578 27269.5 -2868.09 39.25 -2867.62 28028.1 GPRESSURE: 5 -7338.33 -694.675 -110.422 -661.251 -6149.45 -2990.69 -598.289 -2862.27 -5595.96 ENERGY: 5 263.3507 351.2768 706.6846 11.0264 -129873.9214 27587.7021 0.0200 0.0000 0.0000 -100953.8608 0.0000 -100953.8608 -100953.8608 0.0000 27070.8468 -6361.2489 431909.7779 27070.8468 -6361.2489 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.5099e+08 TO 250990 PRESSURE: 6 23064.6 -209.211 105.529 -209.366 23896 -1966.93 106.383 -1966.22 24456.7 GPRESSURE: 6 5817.66 -299.228 145.414 -325.809 6690.24 -1792.38 -224.349 -1832.74 6905.98 ENERGY: 6 227.6989 337.8357 706.1384 10.6959 -129946.0362 22587.6927 0.0445 0.0000 0.0000 -106075.9299 0.0000 -106075.9299 -106075.9299 0.0000 23805.7618 6471.2951 431909.7779 23805.7618 6471.2951 PRESSURE: 7 21454.2 -56.879 163.728 -57.029 22030.3 -1512.1 164.878 -1511.15 22470.9 GPRESSURE: 7 4242.46 -119.352 164.168 -163.832 4767.29 -1335.89 -141.533 -1422.74 4960.61 ENERGY: 7 195.7096 326.0958 705.6252 10.4620 -130022.0339 19810.5546 0.0845 0.0000 0.0000 -108973.5021 0.0000 -108973.5021 -108973.5021 0.0000 21985.1294 4656.7838 431909.7779 21985.1294 4656.7838 PRESSURE: 8 20451.7 35.5854 200.803 35.4438 20894.8 -1253.03 202.249 -1251.83 21245 GPRESSURE: 8 3249.26 -23.5987 188.018 -71.2963 3608.57 -1094.13 -81.6993 -1202.75 3770.4 ENERGY: 8 167.4211 316.0161 705.1441 10.3251 -130101.1119 18106.1280 0.1398 0.0000 0.0000 -110795.9376 0.0000 -110795.9376 -110795.9376 0.0000 20863.8501 3542.7417 431909.7779 20863.8501 3542.7417 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.45297e+07 TO 14529.7 PRESSURE: 9 19175.9 155.089 194.798 155.156 19442.6 -967.021 196.719 -965.552 19719.1 GPRESSURE: 9 1943.71 103.598 176.543 36.8921 2059.21 -823.752 -62.6714 -899.403 2298.93 ENERGY: 9 94.0901 285.3120 702.9354 8.7235 -130538.5394 15974.5583 0.3174 0.0000 0.0000 -113472.6026 0.0000 -113472.6026 -113472.6026 0.0000 19445.8887 2100.6186 431909.7779 19445.8887 2100.6186 LDB: ============= START OF LOAD BALANCING ============== 23.4428 LDB: ============== END OF LOAD BALANCING =============== 23.4428 LDB: =============== DONE WITH MIGRATION ================ 23.443 PRESSURE: 10 18343.6 227.304 200.55 227.58 18501.9 -808.581 202.95 -806.837 18738 GPRESSURE: 10 1075.42 176.871 185.679 106.517 1061.29 -678.442 -39.2944 -741.856 1323.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 65.3462 271.3200 701.0871 7.8717 -130961.9307 14613.6219 0.6082 0.0000 0.0000 -115302.0755 0.0000 -115302.0755 -115302.0755 0.0000 18527.8040 1153.2777 431909.7779 18527.8040 1153.2777 PRESSURE: 11 17787.4 275.326 213.643 275.811 17855 -716.282 216.517 -714.263 18087.1 GPRESSURE: 11 479.87 227.37 205.624 155.747 365.639 -596.235 -12.2139 -650.707 654.544 ENERGY: 11 82.6413 273.0333 699.6045 7.7617 -131370.6760 13716.7311 1.0121 0.0000 0.0000 -116589.8920 0.0000 -116589.8920 -116589.8920 0.0000 17909.8026 500.0177 431909.7779 17909.8026 500.0177 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.46237e+06 TO 3462.37 PRESSURE: 12 17119.9 185.598 277.713 186.108 17164.6 -643.41 280.813 -641.157 17417.2 GPRESSURE: 12 -333.028 139.329 253.955 50.665 -446.883 -531.929 66.8196 -569.07 -133.611 ENERGY: 12 64.9819 254.2082 697.8892 6.5118 -132443.6867 12864.7071 0.7815 0.0000 0.0000 -118554.6070 0.0000 -118554.6070 -118554.6070 0.0000 17233.9025 -304.5076 431909.7779 17233.9025 -304.5076 PRESSURE: 13 16561.5 113.173 325.877 113.704 16583.4 -589.834 329.198 -587.344 16860.6 GPRESSURE: 13 -1027.62 64.9879 290.787 -36.7945 -1150.65 -482.333 128.715 -505.573 -806.917 ENERGY: 13 214.2640 273.4848 696.7943 6.5440 -133454.7443 12207.8592 0.8545 0.0000 0.0000 -120054.9434 0.0000 -120054.9434 -120054.9434 0.0000 16668.4679 -995.0620 431909.7779 16668.4679 -995.0620 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.12198e+06 TO 3121.98 PRESSURE: 14 16512.5 192.784 250.522 193.143 16558.9 -584.047 253.854 -581.57 16707.4 GPRESSURE: 14 -1111.1 162.763 199.998 72.0356 -1197.72 -492.552 46.6481 -496.034 -1015.9 ENERGY: 14 66.7403 244.3322 695.0252 6.9821 -134058.8135 11922.9218 1.2420 0.0000 0.0000 -121121.5700 0.0000 -121121.5700 -121121.5700 0.0000 16592.9280 -1108.2429 431909.7779 16592.9280 -1108.2429 PRESSURE: 15 16414.6 271.755 183.929 271.937 16467.2 -567.456 187.271 -564.989 16517.5 GPRESSURE: 15 -1247.66 258.351 119.796 178.224 -1314.54 -489.575 -25.4022 -473.619 -1262.58 ENERGY: 15 479.4313 303.8150 693.4471 8.0579 -134642.9360 11665.6911 2.4097 0.0000 0.0000 -121490.0838 0.0000 -121490.0838 -121490.0838 0.0000 16466.4610 -1274.9266 431909.7779 16466.4610 -1274.9266 PRESSURE: 16 16265 350.125 126.83 350.132 16306.2 -539.963 130.188 -537.509 16288.7 GPRESSURE: 16 -1439.92 352.642 51.8232 282.448 -1504.84 -473.864 -86.9421 -437.494 -1548.67 ENERGY: 16 1459.5077 445.8172 692.0918 9.7538 -135209.0740 11433.6433 4.3577 0.0000 0.0000 -121163.9025 0.0000 -121163.9025 -121163.9025 0.0000 16286.6551 -1497.8105 431909.7779 16286.6551 -1497.8105 LINE MINIMIZER BRACKET: DX 0.0004556 0.0004556 DU -368.514 326.181 DUDX -1.58866e+06 -57260.5 1.4724e+06 PRESSURE: 17 16402 279.603 177.788 279.767 16454.4 -565.203 181.134 -562.739 16496.5 GPRESSURE: 17 -1264.3 267.759 112.397 188.676 -1330.09 -488.54 -32.0335 -470.678 -1289.35 ENERGY: 17 551.8066 314.3668 693.3013 8.1993 -134699.9427 11641.4051 2.5694 0.0000 0.0000 -121488.2942 0.0000 -121488.2942 -121488.2942 0.0000 16450.9520 -1294.5787 431909.7779 16450.9520 -1294.5787 LINE MINIMIZER BRACKET: DX 0.0004556 4.556e-05 DU -368.514 1.78963 DUDX -1.58866e+06 -57260.5 95689.2 PRESSURE: 18 16410.9 274.088 182.091 274.265 16463.5 -566.799 185.437 -564.334 16511.3 GPRESSURE: 18 -1252.53 261.143 117.589 181.329 -1319.05 -489.27 -27.3992 -472.766 -1270.45 ENERGY: 18 500.2973 306.8494 693.4037 8.0991 -134659.6520 11658.4685 2.4562 0.0000 0.0000 -121490.0777 0.0000 -121490.0777 -121490.0777 0.0000 16461.9276 -1280.6736 431909.7779 16461.9276 -1280.6736 LINE MINIMIZER BRACKET: DX 0.0004556 1.35113e-05 DU -368.514 0.00610087 DUDX -1.58866e+06 -57260.5 -11958.2 PRESSURE: 19 16414.6 271.761 183.923 271.944 16467.3 -567.462 187.264 -564.995 16517.6 GPRESSURE: 19 -1247.62 258.355 119.796 178.226 -1314.49 -489.569 -25.4328 -473.633 -1262.53 ENERGY: 19 479.4238 303.8020 693.4472 8.0578 -134642.6217 11665.7090 2.4097 0.0000 0.0000 -121489.7722 0.0000 -121489.7722 -121489.7722 0.0000 16466.4914 -1274.8784 431909.7779 16466.4914 -1274.8784 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.58615e+06 TO 4586.15 PRESSURE: 20 16205.5 203.131 249.496 203.366 16236.9 -544.049 252.812 -541.55 16388.8 GPRESSURE: 20 -1521.2 180.223 189.168 91.2069 -1617.61 -461.526 56.2541 -446.171 -1436.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 67.4732 246.0078 693.7855 7.6541 -134952.8384 11559.6585 1.5162 0.0000 0.0000 -122376.7430 0.0000 -122376.7430 -122376.7430 0.0000 16277.0621 -1525.2121 431909.7779 16277.0621 -1525.2121 PRESSURE: 21 15936.2 132.047 326.352 132.337 15931.5 -506.409 329.638 -503.883 16221.7 GPRESSURE: 21 -1857.48 99.7027 271.768 1.84511 -1999.04 -418.3 149.695 -402.871 -1650.35 ENERGY: 21 165.1804 256.8409 694.1099 7.5367 -135259.9904 11460.3096 1.2762 0.0000 0.0000 -122674.7366 0.0000 -122674.7366 -122674.7366 0.0000 16029.8210 -1835.6254 431909.7779 16029.8210 -1835.6254 PRESSURE: 22 15607.4 58.2788 414.542 58.6206 15552.4 -454.596 417.797 -452.036 16016.7 GPRESSURE: 22 -2255.96 15.939 367.056 -90.9161 -2456.56 -359.768 255.208 -344.252 -1902.74 ENERGY: 22 766.1778 342.7178 694.3788 7.7565 -135562.1353 11367.7862 1.6896 0.0000 0.0000 -122381.6287 0.0000 -122381.6287 -122381.6287 0.0000 15725.4874 -2205.0881 431909.7779 15725.4874 -2205.0881 LINE MINIMIZER BRACKET: DX 0.000258529 0.000258529 DU -297.994 293.108 DUDX -2.30077e+06 -15123.8 2.27097e+06 PRESSURE: 23 15906 124.777 334.676 125.07 15896.9 -501.869 337.958 -499.338 16202.9 GPRESSURE: 23 -1894.53 91.4641 280.746 -7.28913 -2041.38 -413.144 159.715 -397.703 -1673.84 ENERGY: 23 202.7449 261.9364 694.1399 7.5424 -135290.4004 11450.7503 1.2882 0.0000 0.0000 -122671.9983 0.0000 -122671.9983 -122671.9983 0.0000 16001.9495 -1869.9167 431909.7779 16001.9495 -1869.9167 LINE MINIMIZER BRACKET: DX 0.000258529 2.58529e-05 DU -297.994 2.73829 DUDX -2.30077e+06 -15123.8 213435 PRESSURE: 24 15933.2 131.313 327.184 131.601 15928.1 -505.958 330.467 -503.43 16219.8 GPRESSURE: 24 -1861.16 98.8751 272.669 0.923797 -2003.24 -417.786 150.691 -402.362 -1652.67 ENERGY: 24 168.7093 257.3171 694.1130 7.5372 -135263.0096 11459.3516 1.2771 0.0000 0.0000 -122674.7044 0.0000 -122674.7044 -122674.7044 0.0000 16027.0585 -1839.0251 431909.7779 16027.0585 -1839.0251 LINE MINIMIZER BRACKET: DX 0.000258529 2.58529e-06 DU -297.994 0.0321736 DUDX -2.30077e+06 -15123.8 7713.72 PRESSURE: 25 15935.4 131.843 326.583 132.134 15930.6 -506.283 329.867 -503.755 16221.2 GPRESSURE: 25 -1858.47 99.4764 272.019 1.58987 -2000.18 -418.154 149.966 -402.73 -1650.96 ENERGY: 25 166.1425 256.9711 694.1108 7.5369 -135260.7507 11460.0486 1.2765 0.0000 0.0000 -122674.6644 0.0000 -122674.6644 -122674.6644 0.0000 16029.0790 -1836.5394 431909.7779 16029.0790 -1836.5394 LINE MINIMIZER BRACKET: DX 0.000258529 7.09128e-07 DU -297.994 0.0721788 DUDX -2.30077e+06 -15123.8 -8874.3 PRESSURE: 26 15936.2 132.045 326.35 132.335 15931.5 -506.409 329.636 -503.883 16221.7 GPRESSURE: 26 -1857.48 99.7024 271.766 1.84598 -1999.03 -418.301 149.689 -402.872 -1650.34 ENERGY: 26 165.1792 256.8414 694.1099 7.5367 -135259.9468 11460.3089 1.2762 0.0000 0.0000 -122674.6944 0.0000 -122674.6944 -122674.6944 0.0000 16029.8234 -1835.6197 431909.7779 16029.8234 -1835.6197 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.40759e+06 TO 2407.59 PRESSURE: 27 15987.4 181.145 248.802 181.228 16030 -527.541 252.013 -525.098 16163.7 GPRESSURE: 27 -1827.81 162.446 183.647 65.9908 -1910.44 -452.526 60.364 -425.444 -1747.23 ENERGY: 27 62.8325 235.4045 693.3549 7.3004 -135747.5902 11286.8980 1.4717 0.0000 0.0000 -123460.3282 0.0000 -123460.3282 -123460.3282 0.0000 16060.3604 -1828.4938 431909.7779 16060.3604 -1828.4938 PRESSURE: 28 15985.8 226.201 184.074 226.081 16065 -534.106 187.213 -531.746 16078 GPRESSURE: 28 -1850.85 220.597 109.011 125.443 -1884.96 -471.723 -15.7222 -433.06 -1870.83 ENERGY: 28 428.5485 273.3104 692.5948 7.2612 -136221.7658 11125.2299 2.2502 0.0000 0.0000 -123692.5708 0.0000 -123692.5708 -123692.5708 0.0000 16042.9099 -1868.8821 431909.7779 16042.9099 -1868.8821 PRESSURE: 29 15930.8 267.214 132.171 266.889 16035.5 -526.066 135.236 -523.79 15964 GPRESSURE: 29 -1927.16 274.12 47.8201 180.191 -1923.35 -475.843 -78.5917 -425.665 -2021.74 ENERGY: 29 1268.4573 364.4869 691.8822 7.3941 -136682.2562 10974.7185 3.6118 0.0000 0.0000 -123371.7055 0.0000 -123371.7055 -123371.7055 0.0000 15976.7767 -1957.4139 431909.7779 15976.7767 -1957.4139 LINE MINIMIZER BRACKET: DX 0.000442242 0.000442242 DU -232.243 320.865 DUDX -1.15571e+06 95421.2 1.34622e+06 PRESSURE: 30 15988.3 221.873 189.974 221.772 16064.4 -534.104 193.122 -531.734 16087.9 GPRESSURE: 30 -1846.13 214.985 115.874 119.702 -1884.64 -470.47 -8.71702 -432.971 -1857.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 370.7318 267.0276 692.6694 7.2571 -136174.7594 11140.8902 2.1461 0.0000 0.0000 -123694.0373 0.0000 -123694.0373 -123694.0373 0.0000 16046.8511 -1862.6598 431909.7779 16046.8511 -1862.6598 LINE MINIMIZER BRACKET: DX 0.000398018 4.42242e-05 DU -233.709 1.46652 DUDX -1.15571e+06 -29694.9 95421.2 PRESSURE: 31 15987.8 222.9 188.571 222.794 16064.6 -534.12 191.716 -531.754 16085.5 GPRESSURE: 31 -1847.19 216.315 114.243 121.065 -1884.64 -470.78 -10.3876 -433.009 -1860.42 ENERGY: 31 383.9611 268.4628 692.6517 7.2579 -136185.8292 11137.1861 2.1702 0.0000 0.0000 -123694.1394 0.0000 -123694.1394 -123694.1394 0.0000 16045.9653 -1864.0833 431909.7779 16045.9653 -1864.0833 LINE MINIMIZER BRACKET: DX 1.04464e-05 3.37779e-05 DU -0.102152 1.56867 DUDX -29694.9 -146.288 95421.2 LINE MINIMIZER REDUCING GRADIENT FROM 3.58411e+06 TO 3584.11 PRESSURE: 32 15452.6 209.181 186.352 208.683 15530.6 -461.963 189.207 -459.742 15550 GPRESSURE: 32 -2601.83 222.419 96.4856 120.504 -2637.52 -418.971 8.54624 -338.29 -2607.5 ENERGY: 32 282.8814 255.3833 691.3690 8.1765 -138111.8759 10574.0391 2.4245 0.0000 0.0000 -126297.6021 0.0000 -126297.6021 -126297.6021 0.0000 15511.0496 -2615.6143 431909.7779 15511.0496 -2615.6143 PRESSURE: 33 15023.4 197.841 181.933 196.949 15109.4 -395.751 184.494 -393.679 15124.3 GPRESSURE: 33 -3217.65 230.619 76.3194 120.26 -3246.8 -372.179 23.7696 -247.643 -3208.53 ENERGY: 33 205.6427 251.8178 690.6474 9.4607 -139782.5311 10158.5510 2.7975 0.0000 0.0000 -128463.6141 0.0000 -128463.6141 -128463.6141 0.0000 15085.6976 -3224.3241 431909.7779 15085.6976 -3224.3241 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.83895e+06 TO 1838.95 PRESSURE: 34 14839.8 134.057 255.142 133.192 14879.3 -372.787 257.641 -370.721 15018.5 GPRESSURE: 34 -3463.31 158.427 157.585 38.0225 -3552.56 -342.224 111.029 -222.359 -3355.97 ENERGY: 34 52.5714 230.0383 690.9284 9.1228 -140044.7489 10115.5832 2.3014 0.0000 0.0000 -128944.2033 0.0000 -128944.2033 -128944.2033 0.0000 14912.5186 -3457.2811 431909.7779 14912.5186 -3457.2811 PRESSURE: 35 14596.5 68.4616 339.3 67.6241 14570.2 -334.931 341.735 -332.866 14874.4 GPRESSURE: 35 -3770.82 83.864 250.951 -46.6834 -3939.16 -296.28 209.904 -181.157 -3542.61 ENERGY: 35 404.7300 278.0032 691.1731 9.0442 -140303.4828 10076.5211 2.4429 0.0000 0.0000 -128841.5683 0.0000 -128841.5683 -128841.5683 0.0000 14680.3724 -3750.8610 431909.7779 14680.3724 -3750.8610 LINE MINIMIZER BRACKET: DX 0.000420585 0.000420585 DU -480.589 102.635 DUDX -1.83895e+06 -452837 934276 PRESSURE: 36 14767.2 112.93 281.288 112.074 14787.5 -362.13 283.765 -360.065 14975.8 GPRESSURE: 36 -3556.47 134.444 186.594 10.7576 -3669.34 -329.06 141.889 -210.732 -3412.33 ENERGY: 36 111.8775 237.6613 691.0142 9.0667 -140129.2042 10102.4545 2.2775 0.0000 0.0000 -128974.8526 0.0000 -128974.8526 -128974.8526 0.0000 14843.5318 -3546.0439 431909.7779 14843.5318 -3546.0439 LINE MINIMIZER BRACKET: DX 0.000136652 0.000283933 DU -30.6492 133.284 DUDX -452837 -2280.77 934276 PRESSURE: 37 14751.4 108.514 286.855 107.661 14767.4 -359.723 289.328 -357.656 14966.4 GPRESSURE: 37 -3576.63 129.427 192.772 5.05581 -3694.66 -326.118 148.438 -208.1 -3424.57 ENERGY: 37 130.8739 240.1883 691.0313 9.0586 -140146.7064 10099.7737 2.2809 0.0000 0.0000 -128973.4996 0.0000 -128973.4996 -128973.4996 0.0000 14828.4199 -3565.2856 431909.7779 14828.4199 -3565.2856 LINE MINIMIZER BRACKET: DX 0.000136652 2.83933e-05 DU -30.6492 1.35294 DUDX -452837 -2280.77 91349.6 PRESSURE: 38 14765.7 112.489 281.836 111.633 14785.5 -361.896 284.314 -359.831 14974.9 GPRESSURE: 38 -3558.49 133.937 187.201 10.1896 -3671.86 -328.778 142.534 -210.475 -3413.56 ENERGY: 38 113.6740 237.8992 691.0159 9.0659 -140131.0016 10102.1831 2.2777 0.0000 0.0000 -128974.8859 0.0000 -128974.8859 -128974.8859 0.0000 14842.0190 -3547.9695 431909.7779 14842.0190 -3547.9695 LINE MINIMIZER BRACKET: DX 2.83933e-06 2.5554e-05 DU -0.0333321 1.38627 DUDX -2280.77 7082.16 91349.6 PRESSURE: 39 14766 112.582 281.731 111.726 14785.9 -361.944 284.21 -359.877 14975.1 GPRESSURE: 39 -3558.1 134.044 187.088 10.3066 -3671.39 -328.835 142.411 -210.522 -3413.33 ENERGY: 39 113.3342 237.8542 691.0156 9.0660 -140130.6567 10102.2319 2.2776 0.0000 0.0000 -128974.8771 0.0000 -128974.8771 -128974.8771 0.0000 14842.3050 -3547.6057 431909.7779 14842.3050 -3547.6057 LINE MINIMIZER BRACKET: DX 5.34189e-07 2.5554e-05 DU -0.0088172 1.38627 DUDX 5320.44 7082.16 91349.6 PRESSURE: 40 14765.7 112.488 281.835 111.634 14785.5 -361.895 284.314 -359.83 14974.9 GPRESSURE: 40 -3558.48 133.936 187.201 10.1909 -3671.86 -328.777 142.534 -210.473 -3413.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 113.6740 237.8992 691.0159 9.0659 -140131.0034 10102.1831 2.2777 0.0000 0.0000 -128974.8876 0.0000 -128974.8876 -128974.8876 0.0000 14842.0187 -3547.9696 431909.7779 14842.0187 -3547.9696 LINE MINIMIZER REDUCING GRADIENT FROM 1.21508e+06 TO 1215.08 PRESSURE: 41 14547.9 83.8762 265.36 82.4798 14617 -354.783 267.382 -353.02 14748.4 GPRESSURE: 41 -3949.94 117.686 169.273 -28.0313 -4011.02 -326.712 125.77 -202.95 -3804.67 ENERGY: 41 128.6473 228.6134 690.9111 7.8309 -141594.7576 9839.7077 2.4604 0.0000 0.0000 -130696.5867 0.0000 -130696.5867 -130696.5867 0.0000 14637.7537 -3921.8780 431909.7779 14637.7537 -3921.8780 PRESSURE: 42 14371 58.5271 247.59 56.5882 14485.4 -351.354 249.153 -349.896 14557.7 GPRESSURE: 42 -4282.42 102.391 150.347 -61.6771 -4299.56 -327.586 104.286 -196.272 -4142.29 ENERGY: 42 200.3451 240.3795 691.3857 7.2377 -142928.7602 9637.1154 2.8205 0.0000 0.0000 -132149.4763 0.0000 -132149.4763 -132149.4763 0.0000 14471.3613 -4241.4238 431909.7779 14471.3613 -4241.4238 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.31722e+06 TO 1317.22 PRESSURE: 43 14343.5 125.564 221.982 123.46 14464.5 -307.002 223.505 -305.519 14517.7 GPRESSURE: 43 -4315.82 187.064 113.743 44.6552 -4328.05 -289.296 85.6097 -140.043 -4207.85 ENERGY: 43 48.8310 219.3576 690.1519 8.2888 -143105.0896 9604.0047 3.1001 0.0000 0.0000 -132531.3555 0.0000 -132531.3555 -132531.3555 0.0000 14441.9273 -4283.9066 431909.7779 14441.9273 -4283.9066 PRESSURE: 44 14279.1 198.493 193.015 196.219 14391.3 -273.152 194.501 -271.642 14437.3 GPRESSURE: 44 -4397.63 274.163 77.3602 153.4 -4416.25 -254.793 66.8173 -87.8844 -4320.29 ENERGY: 44 225.1390 283.2687 689.8683 10.8810 -143279.5055 9575.4896 3.9225 0.0000 0.0000 -132490.9365 0.0000 -132490.9365 -132490.9365 0.0000 14369.2493 -4378.0570 431909.7779 14369.2493 -4378.0570 LINE MINIMIZER BRACKET: DX 0.000449889 0.000449889 DU -381.879 40.4191 DUDX -1.31722e+06 -379993 559803 PRESSURE: 45 14321.9 154.354 210.661 152.181 14441.2 -292.012 212.169 -290.519 14490.2 GPRESSURE: 45 -4343.08 222.072 99.0203 88.3851 -4356.47 -274.816 78.0213 -118.397 -4247.63 ENERGY: 45 80.1901 235.3110 689.9241 9.1514 -143175.8939 9591.9374 3.3673 0.0000 0.0000 -132566.0127 0.0000 -132566.0127 -132566.0127 0.0000 14417.7673 -4315.7270 431909.7779 14417.7673 -4315.7270 LINE MINIMIZER BRACKET: DX 0.00018193 0.000267958 DU -34.6572 75.0762 DUDX -379993 -252.609 559803 LINE MINIMIZER REDUCING GRADIENT FROM 741812 TO 741.812 PRESSURE: 46 14097.3 152.35 251.91 149.503 14156.7 -262.219 253.347 -260.338 14242.1 GPRESSURE: 46 -4683.42 228.388 139.59 93.3727 -4772.17 -239.01 118.498 -87.133 -4603.1 ENERGY: 46 101.5886 263.6325 689.4844 10.9490 -144109.5290 9460.1742 3.9508 0.0000 0.0000 -133579.7494 0.0000 -133579.7494 -133579.7494 0.0000 14165.3884 -4686.2283 431909.7779 14165.3884 -4686.2283 PRESSURE: 47 13873.9 155.465 295.933 151.942 13866.8 -235.787 297.299 -233.523 13988.8 GPRESSURE: 47 -5016.13 238.28 183.65 102.13 -5186.32 -204.928 162.652 -58.8398 -4956.89 ENERGY: 47 286.9241 321.2627 689.5426 14.2574 -144991.3567 9352.4623 4.7751 0.0000 0.0000 -134322.1326 0.0000 -134322.1326 -134322.1326 0.0000 13909.8354 -5053.1138 431909.7779 13909.8354 -5053.1138 PRESSURE: 48 13652.4 163.729 342.934 159.533 13572.5 -212.882 344.227 -210.233 13730 GPRESSURE: 48 -5340.44 251.94 231.492 114.746 -5597.97 -172.814 210.731 -33.5597 -5309.07 ENERGY: 48 640.2393 406.7447 690.0621 19.2187 -145818.9143 9269.6420 5.8403 0.0000 0.0000 -134787.1672 0.0000 -134787.1672 -134787.1672 0.0000 13651.6256 -5415.8271 431909.7779 13651.6256 -5415.8271 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.48367e+06 TO 4483.67 PRESSURE: 49 13747.9 135.689 290.509 131.497 13767 -223.838 291.771 -221.212 13856.4 GPRESSURE: 49 -5237.98 225.505 175.37 80.7079 -5387.11 -191.594 149.188 -52.455 -5181.26 ENERGY: 49 269.1482 313.1573 689.8034 15.6482 -145858.6516 9260.5539 5.0923 0.0000 0.0000 -135305.2483 0.0000 -135305.2483 -135305.2483 0.0000 13790.4125 -5268.7826 431909.7779 13790.4125 -5268.7826 LDB: ============= START OF LOAD BALANCING ============== 25.1219 LDB: ============== END OF LOAD BALANCING =============== 25.1219 LDB: =============== DONE WITH MIGRATION ================ 25.1222 PRESSURE: 50 13825.5 111.639 242.521 107.454 13934.8 -237.872 243.758 -235.273 13958.1 GPRESSURE: 50 -5155.62 202.171 124.287 49.7884 -5204.35 -212.284 92.7732 -73.3512 -5079.62 Info: Initial time: 1 CPUs 0.0422714 s/step 0.244626 days/ns 156.387 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 79.1948 249.6975 689.8121 12.9433 -145898.3254 9252.6232 4.5950 0.0000 0.0000 -135609.4594 0.0000 -135609.4594 -135609.4594 0.0000 13906.1632 -5146.5311 431909.7779 13906.1632 -5146.5311 PRESSURE: 51 13885.3 91.5886 198.869 87.4085 14075.8 -254.849 200.073 -252.275 14036 GPRESSURE: 51 -5093.38 182.027 78.1695 22.0562 -5049.9 -234.702 41.3839 -96.0909 -5003.46 ENERGY: 51 66.9287 217.7843 690.1109 10.9849 -145938.0631 9245.8256 4.3483 0.0000 0.0000 -135702.0802 0.0000 -135702.0802 -135702.0802 0.0000 13999.0163 -5048.9135 431909.7779 13999.0163 -5048.9135 PRESSURE: 52 13927.2 75.5518 159.388 71.3735 14189.7 -274.633 160.565 -272.08 14090.8 GPRESSURE: 52 -5051.17 165.165 36.8649 -2.4169 -4923.93 -258.676 -5.11543 -120.513 -4951.78 ENERGY: 52 227.6867 219.8171 690.7114 9.6776 -145977.8503 9240.1874 4.3524 0.0000 0.0000 -135585.4178 0.0000 -135585.4178 -135585.4178 0.0000 14069.2399 -4975.6304 431909.7779 14069.2399 -4975.6304 LINE MINIMIZER BRACKET: DX 0.000139525 0.000139525 DU -92.6208 116.662 DUDX -1.41956e+06 89721.2 1.58184e+06 PRESSURE: 53 13880.1 93.4096 203.04 89.2251 14062.9 -253.016 204.249 -250.441 14029.2 GPRESSURE: 53 -5098.7 183.888 82.5534 24.6821 -5064.08 -232.379 46.3043 -93.736 -5009.97 ENERGY: 53 60.2818 219.4979 690.0676 11.1501 -145934.1050 9246.4493 4.3617 0.0000 0.0000 -135702.2965 0.0000 -135702.2965 -135702.2965 0.0000 13990.7465 -5057.5811 431909.7779 13990.7465 -5057.5811 LINE MINIMIZER BRACKET: DX 0.000125573 1.39525e-05 DU -92.8371 0.216301 DUDX -1.41956e+06 -60501.5 89721.2 PRESSURE: 54 13882.2 92.6749 201.374 88.4935 14068.1 -253.735 202.581 -251.159 14031.9 GPRESSURE: 54 -5096.56 183.142 80.798 23.6287 -5058.39 -233.291 44.3387 -94.6634 -5007.37 ENERGY: 54 62.7195 218.7759 690.0845 11.0836 -145935.7068 9246.1982 4.3561 0.0000 0.0000 -135702.4891 0.0000 -135702.4891 -135702.4891 0.0000 13994.0591 -5054.1085 431909.7779 13994.0591 -5054.1085 LINE MINIMIZER BRACKET: DX 5.55331e-06 8.39922e-06 DU -0.192589 0.408889 DUDX -60501.5 -709.215 89721.2 LINE MINIMIZER REDUCING GRADIENT FROM 424800 TO 424.8 PRESSURE: 55 13860.4 53.204 235.52 49.064 14024.2 -248.614 236.568 -246.114 14014 GPRESSURE: 55 -5171.79 139.26 121.564 -29.0682 -5171.21 -219.667 93.6899 -90.7421 -5080.97 ENERGY: 55 89.0071 213.4256 690.1702 8.3875 -146212.5182 9214.7909 4.1291 0.0000 0.0000 -135992.6079 0.0000 -135992.6079 -135992.6079 0.0000 13966.2115 -5141.3233 431909.7779 13966.2115 -5141.3233 PRESSURE: 56 13823.1 14.3162 271.367 10.2203 13959.5 -241.417 272.257 -238.993 13975.2 GPRESSURE: 56 -5264.44 95.2862 165.057 -81.8086 -5307.78 -202.537 145.547 -83.4828 -5177.15 ENERGY: 56 258.4646 249.3939 691.1669 8.5945 -146485.8509 9186.7063 4.1894 0.0000 0.0000 -136087.3354 0.0000 -136087.3354 -136087.3354 0.0000 13919.2966 -5249.7877 431909.7779 13919.2966 -5249.7877 PRESSURE: 57 13770.5 -23.9129 308.7 -27.9665 13874.2 -232.006 309.432 -229.662 13916.4 GPRESSURE: 57 -5374.47 51.4018 211.021 -134.475 -5467.95 -181.741 199.63 -72.6941 -5294.81 ENERGY: 57 564.9866 330.5839 693.2160 12.0935 -146755.5070 9162.0098 4.5370 0.0000 0.0000 -135988.0803 0.0000 -135988.0803 -135988.0803 0.0000 13853.7041 -5379.0743 431909.7779 13853.7041 -5379.0743 LINE MINIMIZER BRACKET: DX 0.000914383 0.000914383 DU -94.7275 99.2551 DUDX -210276 2423.64 213225 PRESSURE: 58 13827.6 18.1745 267.705 14.0731 13966.9 -242.242 268.612 -239.813 13980 GPRESSURE: 58 -5254.37 99.6852 160.585 -76.5384 -5293.05 -204.431 140.25 -84.3768 -5166.54 ENERGY: 58 235.2442 243.8214 691.0221 8.4331 -146458.6083 9189.3575 4.1704 0.0000 0.0000 -136086.5596 0.0000 -136086.5596 -136086.5596 0.0000 13924.8380 -5237.9864 431909.7779 13924.8380 -5237.9864 LINE MINIMIZER BRACKET: DX 9.14383e-05 0.000914383 DU -0.775762 99.2551 DUDX -18772 2423.64 213225 PRESSURE: 59 13823.6 14.7451 270.963 10.6472 13960.4 -241.511 271.854 -239.09 13975.7 GPRESSURE: 59 -5263.31 95.785 164.565 -81.2274 -5306.12 -202.757 144.961 -83.5884 -5175.97 ENERGY: 59 255.8128 248.7479 691.1502 8.5749 -146482.7655 9186.9896 4.1871 0.0000 0.0000 -136087.3031 0.0000 -136087.3031 -136087.3031 0.0000 13919.9177 -5248.4629 431909.7779 13919.9177 -5248.4629 LDB: ============= START OF LOAD BALANCING ============== 25.5396 LDB: ============== END OF LOAD BALANCING =============== 25.5396 LDB: =============== DONE WITH MIGRATION ================ 25.5398 LINE MINIMIZER BRACKET: DX 1.01586e-05 0.000914383 DU -0.0322923 99.2551 DUDX 62.0224 2423.64 213225 PRESSURE: 60 13823.1 14.3153 271.364 10.2217 13959.5 -241.419 272.255 -238.997 13975.2 GPRESSURE: 60 -5264.44 95.2901 165.054 -81.8048 -5307.77 -202.544 145.543 -83.4862 -5177.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 258.4598 249.3887 691.1668 8.5944 -146485.8020 9186.7046 4.1894 0.0000 0.0000 -136087.2983 0.0000 -136087.2983 -136087.2983 0.0000 13919.2960 -5249.7820 431909.7779 13919.2960 -5249.7820 LINE MINIMIZER REDUCING GRADIENT FROM 1.42736e+06 TO 1427.36 PRESSURE: 61 13818.3 76.6918 214.743 72.1352 14025.4 -237.028 215.323 -234.506 13963.7 GPRESSURE: 61 -5327.29 167.832 101.963 4.72543 -5278.56 -203.07 74.8961 -80.1755 -5248.29 ENERGY: 61 64.9503 222.2890 690.1713 9.3609 -146943.0667 9129.4860 4.5875 0.0000 0.0000 -136822.2217 0.0000 -136822.2217 -136822.2217 0.0000 13935.8292 -5284.7106 431909.7779 13935.8292 -5284.7106 PRESSURE: 62 13778 143.244 158.319 138.221 14023.5 -226.53 158.589 -223.905 13911 GPRESSURE: 62 -5432.26 242.009 42.0744 92.9841 -5322.99 -193.279 7.15782 -66.7986 -5363.76 ENERGY: 62 287.1964 279.5522 689.9035 11.8046 -147388.1455 9081.4625 5.7185 0.0000 0.0000 -137032.5078 0.0000 -137032.5078 -137032.5078 0.0000 13904.1970 -5373.0028 431909.7779 13904.1970 -5373.0028 PRESSURE: 63 13702.5 213.794 102.261 208.312 13953.8 -210.178 102.223 -207.446 13816.5 GPRESSURE: 63 -5578.9 317.337 -14.4329 182.464 -5441.33 -173.696 -57.4926 -43.7937 -5523.92 ENERGY: 63 929.2686 417.5298 690.2882 15.8190 -147820.4660 9042.7117 7.5820 0.0000 0.0000 -136717.2667 0.0000 -136717.2667 -136717.2667 0.0000 13824.2641 -5514.7197 431909.7779 13824.2641 -5514.7197 LINE MINIMIZER BRACKET: DX 0.000698416 0.000698416 DU -210.286 315.241 DUDX -677277 74525.9 826854 PRESSURE: 64 13783.7 136.42 163.939 131.446 14026.8 -227.842 164.241 -225.226 13918.2 GPRESSURE: 64 -5419.83 234.554 47.9133 84.0948 -5315.15 -194.716 13.7715 -68.591 -5350.17 ENERGY: 64 246.1031 270.1134 689.8996 11.4880 -147343.8630 9085.8485 5.5724 0.0000 0.0000 -137034.8380 0.0000 -137034.8380 -137034.8380 0.0000 13909.5579 -5361.7189 431909.7779 13909.5579 -5361.7189 LINE MINIMIZER BRACKET: DX 0.000628574 6.98416e-05 DU -212.616 2.33021 DUDX -677277 -809.656 74525.9 LINE MINIMIZER REDUCING GRADIENT FROM 1.65754e+06 TO 1657.54 PRESSURE: 65 13623.3 93.1564 215.568 87.6779 13792.2 -194.541 215.722 -191.606 13788.5 GPRESSURE: 65 -5665.55 187.251 106.439 31.2026 -5661.42 -151.378 72.1227 -36.5211 -5557.35 ENERGY: 65 76.7377 252.0213 689.9212 10.5566 -147941.9789 9039.3319 5.3758 0.0000 0.0000 -137868.0345 0.0000 -137868.0345 -137868.0345 0.0000 13734.6841 -5628.1060 431909.7779 13734.6841 -5628.1060 PRESSURE: 66 13445.5 51.452 271.692 45.4708 13503.9 -151.08 271.697 -147.822 13646.5 GPRESSURE: 66 -5926.74 141.028 170.216 -20.3273 -6059.34 -97.2626 135.54 6.38823 -5774.24 ENERGY: 66 211.7368 278.9326 690.3337 10.4419 -148517.8031 9005.3848 5.6559 0.0000 0.0000 -138315.3173 0.0000 -138315.3173 -138315.3173 0.0000 13531.9709 -5920.1050 431909.7779 13531.9709 -5920.1050 PRESSURE: 67 13250.9 11.2473 332.2 4.76184 13163 -97.5986 332.06 -94.0239 13493.2 GPRESSURE: 67 -6202.77 95.8874 239.124 -70.4624 -6507.74 -32.6072 203.865 59.9835 -5999.73 ENERGY: 67 647.2469 355.5528 691.0849 11.3051 -149070.2554 8984.9648 6.4125 0.0000 0.0000 -138373.6885 0.0000 -138373.6885 -138373.6885 0.0000 13302.3635 -6236.7458 431909.7779 13302.3635 -6236.7458 PRESSURE: 68 13040.3 -27.5299 396.899 -34.5219 12770.5 -34.0971 396.613 -30.2047 13330 GPRESSURE: 68 -6492.85 51.8008 312.961 -119.174 -7005.36 42.4171 276.85 124.212 -6232.49 ENERGY: 68 1378.7327 487.1968 692.1081 13.3905 -149598.5725 8979.3795 7.6457 0.0000 0.0000 -138040.1191 0.0000 -138040.1191 -138040.1191 0.0000 13046.9503 -6576.8986 431909.7779 13046.9503 -6576.8986 LINE MINIMIZER BRACKET: DX 0.000618574 0.000618574 DU -58.3712 333.569 DUDX -411289 218714 853911 PRESSURE: 69 13320.8 25.1213 310.558 18.8103 13288 -117.424 310.472 -113.961 13548 GPRESSURE: 69 -6104.66 111.564 214.491 -53.0999 -6345.29 -56.4117 179.421 40.0362 -5919.94 ENERGY: 69 461.2418 322.8189 690.7873 10.8794 -148878.9012 8990.4626 6.0941 0.0000 0.0000 -138396.6171 0.0000 -138396.6171 -138396.6171 0.0000 13385.6080 -6123.2942 431909.7779 13385.6080 -6123.2942 LINE MINIMIZER BRACKET: DX 0.000402509 0.000216066 DU -81.2998 22.9287 DUDX -411289 -2048.28 218714 PRESSURE: 70 13313.9 23.7259 312.701 17.3967 13275.8 -115.495 312.611 -112.019 13542.6 GPRESSURE: 70 -6114.42 109.989 216.931 -54.8432 -6361.26 -54.0893 181.841 41.9756 -5927.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 478.2110 325.7970 690.8154 10.9157 -148898.1121 8989.8240 6.1233 0.0000 0.0000 -138396.4258 0.0000 -138396.4258 -138396.4258 0.0000 13377.4137 -6134.5174 431909.7779 13377.4137 -6134.5174 LINE MINIMIZER BRACKET: DX 0.000402509 2.16066e-05 DU -81.2998 0.191336 DUDX -411289 -2048.28 19986.6 PRESSURE: 71 13320.1 24.9861 310.775 18.672 13286.8 -117.228 310.687 -113.764 13547.5 GPRESSURE: 71 -6105.66 111.411 214.736 -53.2728 -6346.89 -56.1769 179.665 40.2312 -5920.75 ENERGY: 71 462.9224 323.1138 690.7901 10.8830 -148880.8681 8990.3937 6.0970 0.0000 0.0000 -138396.6682 0.0000 -138396.6682 -138396.6682 0.0000 13384.7748 -6124.4319 431909.7779 13384.7748 -6124.4319 LINE MINIMIZER BRACKET: DX 2.16066e-06 1.94459e-05 DU -0.0510564 0.242392 DUDX -2048.28 154.665 19986.6 LINE MINIMIZER REDUCING GRADIENT FROM 3.23147e+06 TO 3231.47 PRESSURE: 72 13393.8 14.4583 238.626 7.67741 13539.4 -163.196 238.431 -159.446 13583.9 GPRESSURE: 72 -6069.29 106.307 130.216 -59.334 -6116.25 -102.729 93.977 -18.1979 -5930.39 ENERGY: 72 132.2946 237.9168 690.9654 8.1495 -149404.6544 8961.4242 5.7850 0.0000 0.0000 -139368.1190 0.0000 -139368.1190 -139368.1190 0.0000 13505.6776 -6038.6423 431909.7779 13505.6776 -6038.6423 PRESSURE: 73 13452.2 1.36547 175.837 -5.88251 13741.8 -198.915 175.538 -194.88 13601.8 GPRESSURE: 73 -6046.28 97.8869 55.6284 -68.5991 -5933.62 -138.21 18.2562 -65.5764 -5956.43 ENERGY: 73 99.4015 209.1803 691.6209 7.0775 -149905.2065 8946.0947 5.9836 0.0000 0.0000 -139945.8480 0.0000 -139945.8480 -139945.8480 0.0000 13598.5900 -5978.7780 431909.7779 13598.5900 -5978.7780 PRESSURE: 74 13496.2 -14.5724 122.049 -22.2881 13894.2 -224.452 121.643 -220.129 13601.8 GPRESSURE: 74 -6035.8 85.9149 -9.36935 -81.2492 -5798.53 -162.751 -47.8748 -101.974 -5998.11 ENERGY: 74 365.6726 233.8735 692.7855 7.2089 -150381.5446 8945.2724 6.6928 0.0000 0.0000 -140130.0389 0.0000 -140130.0389 -140130.0389 0.0000 13664.0998 -5944.1479 431909.7779 13664.0998 -5944.1479 PRESSURE: 75 13526.5 -33.5482 76.7153 -41.7324 13997.2 -239.879 76.2054 -235.269 13585.3 GPRESSURE: 75 -6037 70.2764 -65.3612 -97.3839 -5710.44 -176.526 -104.956 -127.482 -6054.24 ENERGY: 75 931.3123 309.9070 694.5160 8.2689 -150833.0929 8960.1574 7.9125 0.0000 0.0000 -139921.0187 0.0000 -139921.0187 -139921.0187 0.0000 13702.9887 -5933.8947 431909.7779 13702.9887 -5933.8947 LINE MINIMIZER BRACKET: DX 0.000361613 0.000361613 DU -184.191 209.02 DUDX -1.0556e+06 31303.3 1.11781e+06 PRESSURE: 76 13492.5 -12.8376 127.017 -20.5071 13881.3 -222.361 126.622 -218.067 13602.7 GPRESSURE: 76 -6036.28 87.3087 -3.29607 -79.8083 -5809.84 -160.81 -41.7144 -98.8431 -5993.2 ENERGY: 76 325.5635 229.0644 692.6444 7.1504 -150334.4537 8944.6587 6.5989 0.0000 0.0000 -140128.7735 0.0000 -140128.7735 -140128.7735 0.0000 13658.7937 -5946.4389 431909.7779 13658.7937 -5946.4389 LINE MINIMIZER BRACKET: DX 3.61613e-05 0.000361613 DU -1.26543 209.02 DUDX -77562.1 31303.3 1.11781e+06 PRESSURE: 77 13495.3 -14.1536 123.196 -21.8583 13891.2 -223.97 122.794 -219.656 13602.1 GPRESSURE: 77 -6035.9 86.2725 -7.9549 -80.8865 -5801.15 -162.318 -46.4541 -101.257 -5996.9 ENERGY: 77 355.9317 232.6887 692.7515 7.1942 -150370.0912 8945.1028 6.6702 0.0000 0.0000 -140129.7521 0.0000 -140129.7521 -140129.7521 0.0000 13662.8674 -5944.6519 431909.7779 13662.8674 -5944.6519 LINE MINIMIZER BRACKET: DX 8.53705e-06 0.000361613 DU -0.286839 209.02 DUDX 5459.79 31303.3 1.11781e+06 PRESSURE: 78 13496.2 -14.576 122.047 -22.2918 13894.3 -224.457 121.642 -220.134 13601.9 GPRESSURE: 78 -6035.76 85.9335 -9.3622 -81.2378 -5798.47 -162.773 -47.891 -101.985 -5998.05 ENERGY: 78 365.6703 233.8694 692.7853 7.2089 -150380.9842 8945.2588 6.6928 0.0000 0.0000 -140129.4987 0.0000 -140129.4987 -140129.4987 0.0000 13664.1276 -5944.0950 431909.7779 13664.1276 -5944.0950 LINE MINIMIZER REDUCING GRADIENT FROM 2.00309e+06 TO 2003.09 PRESSURE: 79 13339.5 -24.1794 180.299 -32.2949 13657.6 -157.214 179.862 -152.419 13479.8 GPRESSURE: 79 -6274.67 75.3606 55.8423 -72.9431 -6149.69 -85.3208 28.7926 -25.6688 -6201.97 ENERGY: 79 70.9002 210.5924 691.0665 8.0648 -150921.8138 8939.9635 6.7186 0.0000 0.0000 -140994.5079 0.0000 -140994.5079 -140994.5079 0.0000 13492.2791 -6208.7763 431909.7779 13492.2791 -6208.7763 PRESSURE: 80 13149.7 -38.2758 251.87 -46.7941 13346.2 -81.069 251.396 -75.7997 13329.8 GPRESSURE: 80 -6547.37 58.4447 136.201 -70.7301 -6574.37 3.95551 120.716 62.4644 -6433.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 231.8117 277.2964 690.1021 10.4835 -151433.2122 8953.0825 7.5364 0.0000 0.0000 -141262.8996 0.0000 -141262.8996 -141262.8996 0.0000 13275.2186 -6518.2887 431909.7779 13275.2186 -6518.2887 PRESSURE: 81 12927.4 -56.8331 337.118 -65.7514 12961.8 4.12979 336.607 9.87134 13152.5 GPRESSURE: 81 -6853.52 34.9239 231.878 -74.8832 -7071.24 104.97 228.079 162.357 -6690.66 ENERGY: 81 846.6325 437.0361 689.9256 15.0501 -151914.2379 8985.8685 9.1460 0.0000 0.0000 -140930.5791 0.0000 -140930.5791 -140930.5791 0.0000 13013.8736 -6871.8084 431909.7779 13013.8736 -6871.8084 LINE MINIMIZER BRACKET: DX 0.000580091 0.000580091 DU -268.392 332.321 DUDX -978806 51793.5 1.08896e+06 PRESSURE: 82 13170.1 -36.6602 244.098 -45.138 13380.7 -89.0945 243.628 -83.8715 13346 GPRESSURE: 82 -6518.54 60.4582 127.487 -70.6602 -6528.58 -5.52903 110.799 53.0913 -6408.76 ENERGY: 82 195.2506 266.4682 690.1635 10.1566 -151382.9112 8950.9007 7.4190 0.0000 0.0000 -141262.5526 0.0000 -141262.5526 -141262.5526 0.0000 13298.9610 -6485.2930 431909.7779 13298.9610 -6485.2930 LINE MINIMIZER BRACKET: DX 5.80091e-05 0.000580091 DU -0.347046 332.321 DUDX -51725.7 51793.5 1.08896e+06 PRESSURE: 83 13158.9 -37.5486 248.371 -46.0505 13361.8 -84.6739 247.898 -79.4255 13337.1 GPRESSURE: 83 -6534.38 59.3671 132.285 -70.6939 -6553.73 -0.317695 116.24 58.2401 -6422.12 ENERGY: 83 214.8582 272.3120 690.1288 10.3342 -151410.4168 8952.0716 7.4828 0.0000 0.0000 -141263.2291 0.0000 -141263.2291 -141263.2291 0.0000 13285.9364 -6503.4129 431909.7779 13285.9364 -6503.4129 LINE MINIMIZER BRACKET: DX 3.20079e-05 2.60012e-05 DU -0.67655 0.329504 DUDX -51725.7 5292.46 51793.5 PRESSURE: 84 13160 -37.4613 247.934 -45.9602 13363.7 -85.114 247.461 -79.8685 13338 GPRESSURE: 84 -6532.82 59.4762 131.796 -70.6898 -6551.21 -0.837928 115.685 57.7261 -6420.81 ENERGY: 84 212.8327 271.7142 690.1322 10.3162 -151407.7307 8951.9502 7.4763 0.0000 0.0000 -141263.3089 0.0000 -141263.3089 -141263.3089 0.0000 13287.2276 -6501.6128 431909.7779 13287.2276 -6501.6128 LINE MINIMIZER BRACKET: DX 2.88032e-05 3.20477e-06 DU -0.756368 0.0798175 DUDX -51725.7 -416.19 5292.46 LINE MINIMIZER REDUCING GRADIENT FROM 1.38842e+06 TO 1388.42 PRESSURE: 85 13262.2 -20.9726 192.258 -30.1707 13595.6 -130.468 191.656 -124.702 13387.8 GPRESSURE: 85 -6474.98 72.4806 68.1939 -57.2559 -6336.06 -49.2828 38.9681 1.2026 -6410.73 ENERGY: 85 58.9466 228.7882 689.4168 8.8374 -151802.9570 8943.7246 7.7906 0.0000 0.0000 -141865.4529 0.0000 -141865.4529 -141865.4529 0.0000 13415.2011 -6407.2547 431909.7779 13415.2011 -6407.2547 PRESSURE: 86 13337.7 -8.25032 146.27 -18.1413 13771.4 -165.801 145.539 -159.514 13417.4 GPRESSURE: 86 -6443.27 80.8935 14.9834 -47.786 -6175.62 -87.2275 -27.4306 -44.5532 -6419.4 ENERGY: 86 259.8823 240.0944 689.2499 8.3885 -152180.4162 8948.7615 8.6596 0.0000 0.0000 -142025.3800 0.0000 -142025.3800 -142025.3800 0.0000 13508.8342 -6346.0962 431909.7779 13508.8342 -6346.0962 PRESSURE: 87 13386.2 0.734903 110.208 -9.85391 13891.2 -190.627 109.35 -183.821 13425.9 GPRESSURE: 87 -6437.99 84.7671 -27.5692 -42.2638 -6069.53 -114.09 -83.2198 -79.0573 -6447.31 ENERGY: 87 820.3842 300.7850 689.6303 8.6957 -152539.5255 8966.9194 10.0834 0.0000 0.0000 -141743.0274 0.0000 -141743.0274 -141743.0274 0.0000 13567.7533 -6318.2731 431909.7779 13567.7533 -6318.2731 LINE MINIMIZER BRACKET: DX 0.000593054 0.000593054 DU -159.927 282.353 DUDX -642949 102268 847970 PRESSURE: 88 13328.9 -9.77692 152.005 -19.5732 13750.6 -161.551 151.291 -155.337 13414.6 GPRESSURE: 88 -6446.05 80.0293 21.6661 -48.8319 -6194.4 -82.6476 -18.9295 -38.9222 -6417.04 ENERGY: 88 211.0372 235.5089 689.2398 8.4009 -152129.3033 8947.2914 8.5073 0.0000 0.0000 -142029.3178 0.0000 -142029.3178 -142029.3178 0.0000 13498.0319 -6352.4975 431909.7779 13498.0319 -6352.4975 LINE MINIMIZER BRACKET: DX 0.00051152 8.15334e-05 DU -163.865 3.9378 DUDX -642949 -250.956 102268 LINE MINIMIZER REDUCING GRADIENT FROM 1.1708e+06 TO 1170.8 PRESSURE: 89 13245.1 -57.601 189.266 -68.0801 13623.3 -114.996 188.464 -108.22 13382.9 GPRESSURE: 89 -6605.41 21.2053 64.5888 -103.535 -6425.41 -26.9399 36.4281 11.2072 -6528.84 ENERGY: 89 86.6742 213.5009 689.9125 8.5734 -152624.9529 8960.8897 8.3135 0.0000 0.0000 -142657.0885 0.0000 -142657.0885 -142657.0885 0.0000 13417.0965 -6519.8834 431909.7779 13417.0965 -6519.8834 PRESSURE: 90 13127.7 -111.886 234.712 -123.046 13443.1 -58.5185 233.82 -51.1844 13321.4 GPRESSURE: 90 -6799.64 -45.2939 117.569 -165.432 -6710.43 39.6337 101.27 72.5205 -6669.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 382.8653 263.4043 691.1773 10.1110 -153095.7949 8994.3856 8.7929 0.0000 0.0000 -142745.0585 0.0000 -142745.0585 -142745.0585 0.0000 13297.4237 -6726.4130 431909.7779 13297.4237 -6726.4130 PRESSURE: 91 12977 -172.298 288.637 -184.141 13211.4 8.92749 287.654 16.8239 13231.8 GPRESSURE: 91 -7028.81 -119.051 180.819 -234.171 -7047.98 118.16 175.747 146.016 -6836.25 ENERGY: 91 1091.8035 391.9176 693.0756 13.7548 -153540.8372 9048.6747 9.9452 0.0000 0.0000 -142291.6660 0.0000 -142291.6660 -142291.6660 0.0000 13140.0722 -6971.0151 431909.7779 13140.0722 -6971.0151 LINE MINIMIZER BRACKET: DX 0.000766435 0.000766435 DU -87.97 453.392 DUDX -467697 236500 942953 PRESSURE: 92 13171 -92.9005 218.489 -103.831 13509.6 -78.6978 217.627 -71.5514 13345.4 GPRESSURE: 92 -6730.27 -21.9917 98.6328 -143.729 -6608.44 15.9858 78.3767 50.5457 -6618.8 ENERGY: 92 236.6431 238.1818 690.6843 9.4076 -152939.4331 8980.8321 8.5564 0.0000 0.0000 -142775.1277 0.0000 -142775.1277 -142775.1277 0.0000 13342.0062 -6652.5022 431909.7779 13342.0062 -6652.5022 LINE MINIMIZER BRACKET: DX 0.000508432 0.000258003 DU -118.039 30.0693 DUDX -467697 -873.85 236500 LINE MINIMIZER REDUCING GRADIENT FROM 1.17943e+06 TO 1179.43 PRESSURE: 93 13243.8 -34.3679 166.398 -46.1644 13690.8 -88.992 165.162 -81.3393 13367.6 GPRESSURE: 93 -6723.98 36.5668 39.8781 -52.3998 -6481.82 6.55756 15.1132 35.0486 -6667.3 ENERGY: 93 75.4483 230.6611 689.0478 9.5292 -153516.6025 9003.4082 9.1705 0.0000 0.0000 -143499.3373 0.0000 -143499.3373 -143499.3373 0.0000 13434.0601 -6624.3675 431909.7779 13434.0601 -6624.3675 PRESSURE: 94 13280.6 16.5001 118.339 3.83172 13821.9 -94.9479 116.726 -86.7885 13367.2 GPRESSURE: 94 -6756.85 85.2264 -11.9128 29.5893 -6406.52 4.61398 -41.6693 26.8612 -6737.47 ENERGY: 94 372.8510 308.0900 688.2414 11.3529 -154054.5656 9056.9193 10.5584 0.0000 0.0000 -143606.5527 0.0000 -143606.5527 -143606.5527 0.0000 13489.9087 -6633.6140 431909.7779 13489.9087 -6633.6140 PRESSURE: 95 13282.6 59.699 74.482 46.164 13904 -95.3318 72.4926 -86.6668 13346.7 GPRESSURE: 95 -6827.55 123.654 -56.4167 101.764 -6381.01 11.3945 -91.5521 27.0096 -6826.71 ENERGY: 95 1128.2793 468.7878 688.1700 14.7069 -154551.6841 9143.4960 12.7197 0.0000 0.0000 -143095.5243 0.0000 -143095.5243 -143095.5243 0.0000 13511.0847 -6678.4267 431909.7779 13511.0847 -6678.4267 LINE MINIMIZER BRACKET: DX 0.000875282 0.000875282 DU -107.215 511.028 DUDX -475998 228960 935570 PRESSURE: 96 13272.6 0.778531 133.59 -11.6054 13784.6 -93.5733 132.099 -85.5799 13369.8 GPRESSURE: 96 -6741.81 70.6228 4.33655 3.99044 -6425.39 4.51814 -23.8397 28.568 -6712.26 ENERGY: 96 225.5956 273.6153 688.4210 10.5850 -153882.4737 9035.9578 10.0213 0.0000 0.0000 -143638.2777 0.0000 -143638.2777 -143638.2777 0.0000 13475.6601 -6626.4854 431909.7779 13475.6601 -6626.4854 LINE MINIMIZER BRACKET: DX 0.000590173 0.000285109 DU -138.94 31.725 DUDX -475998 -1249.23 228960 PRESSURE: 97 13273.5 2.38638 132.048 -10.0243 13788.6 -93.7296 130.545 -85.718 13369.7 GPRESSURE: 97 -6743.12 72.1404 2.69382 6.60099 -6423.25 4.50761 -25.6477 28.3589 -6714.68 ENERGY: 97 238.1298 276.6581 688.3998 10.6544 -153899.7562 9037.8938 10.0713 0.0000 0.0000 -143637.9490 0.0000 -143637.9490 -143637.9490 0.0000 13477.2529 -6627.0197 431909.7779 13477.2529 -6627.0197 LINE MINIMIZER BRACKET: DX 0.000590173 2.85109e-05 DU -138.94 0.328686 DUDX -475998 -1249.23 21724.7 PRESSURE: 98 13272.7 0.950068 133.438 -11.4369 13785 -93.5909 131.947 -85.5956 13369.8 GPRESSURE: 98 -6741.95 70.786 4.17525 4.26188 -6425.19 4.51164 -24.0206 28.5456 -6712.51 ENERGY: 98 226.8271 273.9156 688.4189 10.5918 -153884.2225 9036.1384 10.0263 0.0000 0.0000 -143638.3044 0.0000 -143638.3044 -143638.3044 0.0000 13475.8062 -6626.5514 431909.7779 13475.8062 -6626.5514 LINE MINIMIZER BRACKET: DX 2.85109e-06 2.56598e-05 DU -0.0267267 0.355412 DUDX -1249.23 1047.63 21724.7 LINE MINIMIZER REDUCING GRADIENT FROM 1.34679e+06 TO 1346.79 PRESSURE: 99 13194.9 -41.8294 162.182 -55.0446 13620.3 -56.4704 160.466 -47.6377 13329.8 GPRESSURE: 99 -6903.1 6.26345 39.1136 -46.6892 -6693.92 42.4608 12.0397 65.1471 -6823.94 ENERGY: 99 59.2911 244.3284 688.3037 9.2918 -154427.9985 9095.7125 10.0858 0.0000 0.0000 -144320.9851 0.0000 -144320.9851 -144320.9851 0.0000 13381.6905 -6806.9888 431909.7779 13381.6905 -6806.9888 LDB: ============= START OF LOAD BALANCING ============== 27.2156 LDB: ============== END OF LOAD BALANCING =============== 27.2157 LDB: =============== DONE WITH MIGRATION ================ 27.2159 PRESSURE: 100 13087 -92.7159 199.68 -106.759 13417 -12.9037 197.74 -3.2351 13272.3 GPRESSURE: 100 -7092.22 -66.8645 83.9227 -105.81 -6998.17 88.093 57.4643 109.558 -6949.95 Info: Initial time: 1 CPUs 0.041861 s/step 0.242251 days/ns 157.543 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 285.9890 282.8935 688.8258 8.8110 -154934.3100 9184.1791 10.7947 0.0000 0.0000 -144472.8168 0.0000 -144472.8168 -144472.8168 0.0000 13258.7976 -7013.4481 431909.7779 13258.7976 -7013.4481 PRESSURE: 101 12950.5 -151.438 246.726 -166.306 13176.7 37.4324 244.563 47.9363 13200.4 GPRESSURE: 101 -7307.81 -148.231 139.316 -172.881 -7336.16 141.839 112.999 162.15 -7087.43 ENERGY: 101 905.0052 393.4797 690.0424 9.2991 -155401.8590 9304.3935 12.1527 0.0000 0.0000 -144087.4863 0.0000 -144087.4863 -144087.4863 0.0000 13109.1932 -7243.7993 431909.7779 13109.1932 -7243.7993 LINE MINIMIZER BRACKET: DX 0.000702434 0.000702434 DU -151.832 385.331 DUDX -596555 162252 930234 PRESSURE: 102 13112.7 -81.139 190.9 -95.0041 13463.7 -22.8585 189.012 -13.369 13286 GPRESSURE: 102 -7049.33 -50.3991 73.5674 -92.4464 -6930.02 77.7418 46.9599 99.207 -6921.8 ENERGY: 102 204.2595 268.7092 688.6623 8.8394 -154828.1901 9162.6036 10.5880 0.0000 0.0000 -144484.5280 0.0000 -144484.5280 -144484.5280 0.0000 13287.4809 -6967.0499 431909.7779 13287.4809 -6967.0499 LINE MINIMIZER BRACKET: DX 0.000551839 0.000150595 DU -163.543 11.7112 DUDX -596555 -1545.11 162252 PRESSURE: 103 13110.2 -82.2923 191.762 -96.1737 13459.1 -21.8806 189.868 -12.3738 13284.7 GPRESSURE: 103 -7053.57 -52.0315 74.5963 -93.7759 -6936.8 78.7726 47.9937 100.209 -6924.59 ENERGY: 103 211.6195 269.9799 688.6777 8.8346 -154838.8787 9164.6903 10.6073 0.0000 0.0000 -144484.4692 0.0000 -144484.4692 -144484.4692 0.0000 13284.6501 -6971.6549 431909.7779 13284.6501 -6971.6549 LINE MINIMIZER BRACKET: DX 0.000551839 1.50595e-05 DU -163.543 0.0587637 DUDX -596555 -1545.11 14780.5 PRESSURE: 104 13112.3 -81.3 191.025 -95.168 13463.1 -22.7188 189.133 -13.2247 13285.8 GPRESSURE: 104 -7049.93 -50.6253 73.7174 -92.6347 -6931 77.8897 47.1044 99.3511 -6922.2 ENERGY: 104 205.2924 268.8875 688.6645 8.8387 -154829.7324 9162.8976 10.5907 0.0000 0.0000 -144484.5611 0.0000 -144484.5611 -144484.5611 0.0000 13287.0724 -6967.7108 431909.7779 13287.0724 -6967.7108 LINE MINIMIZER BRACKET: DX 2.13582e-06 1.29237e-05 DU -0.0330634 0.0918271 DUDX -1545.11 769.343 14780.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.22872e+06 TO 1228.72 PRESSURE: 105 13244.7 -61.6097 150.119 -76.2716 13683.3 -53.421 147.97 -43.6944 13402.9 GPRESSURE: 105 -6957.87 -33.4738 24.57 -66.3963 -6739.46 49.9194 -1.30299 68.848 -6852.67 ENERGY: 105 79.2922 224.8465 688.4047 7.2273 -155241.4667 9214.8312 10.7470 0.0000 0.0000 -145016.1177 0.0000 -145016.1177 -145016.1177 0.0000 13443.6251 -6850.0013 431909.7779 13443.6251 -6850.0013 PRESSURE: 106 13353.5 -52.7234 120.269 -68.1783 13872.2 -73.4914 117.86 -63.5318 13500.1 GPRESSURE: 106 -6887.91 -27.4473 -12.5587 -51.1499 -6576.99 33.2332 -37.7308 49.7203 -6799.98 ENERGY: 106 256.8686 233.5662 688.9291 6.7232 -155628.1700 9285.1792 11.3943 0.0000 0.0000 -145145.5093 0.0000 -145145.5093 -145145.5093 0.0000 13575.2622 -6754.9613 431909.7779 13575.2622 -6754.9613 PRESSURE: 107 13439.4 -54.7953 101.627 -71.0445 14029.7 -82.8329 98.962 -72.6424 13578.3 GPRESSURE: 107 -6839.45 -32.7324 -37.5601 -47.1399 -6443.33 27.8835 -61.9651 41.9387 -6762.97 ENERGY: 107 741.9710 290.4323 690.1206 7.0978 -155988.9850 9374.8745 12.5326 0.0000 0.0000 -144871.9562 0.0000 -144871.9562 -144871.9562 0.0000 13682.4638 -6681.9170 431909.7779 13682.4638 -6681.9170 LINE MINIMIZER BRACKET: DX 0.000596142 0.000596142 DU -129.392 273.553 DUDX -555223 119216 794850 PRESSURE: 108 13336 -53.5042 124.772 -68.8197 13841 -70.7424 122.411 -60.8258 13484.3 GPRESSURE: 108 -6898.69 -27.6674 -6.81407 -53.0492 -6603.66 35.398 -32.1303 52.1862 -6808.15 ENERGY: 108 203.0691 228.3812 688.7868 6.7431 -155561.1747 9271.3021 11.2438 0.0000 0.0000 -145151.6486 0.0000 -145151.6486 -145151.6486 0.0000 13553.7324 -6770.1639 431909.7779 13553.7324 -6770.1639 LINE MINIMIZER BRACKET: DX 0.000490467 0.000105676 DU -135.531 6.13926 DUDX -555223 -575.588 119216 LINE MINIMIZER REDUCING GRADIENT FROM 915567 TO 915.567 PRESSURE: 109 13275 -58.6683 164.162 -74.6225 13757.2 -43.5288 161.729 -33.3175 13432.1 GPRESSURE: 109 -7015.55 -40.8796 38.2881 -38.2845 -6756.65 62.5816 16.3352 86.7528 -6918.07 ENERGY: 109 74.9119 228.5855 687.4273 8.0290 -155968.4262 9332.8011 11.4004 0.0000 0.0000 -145625.2710 0.0000 -145625.2710 -145625.2710 0.0000 13488.0791 -6896.7561 431909.7779 13488.0791 -6896.7561 PRESSURE: 110 13185.5 -72.7912 210.615 -89.3809 13633.3 -9.90197 208.108 0.600943 13361.2 GPRESSURE: 110 -7161.18 -64.1473 91.909 -33.3875 -6949.78 98.2551 73.5668 129.809 -7046.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 287.9886 294.2229 687.2615 10.5455 -156351.0644 9414.5944 12.1348 0.0000 0.0000 -145644.3167 0.0000 -145644.3167 -145644.3167 0.0000 13393.3354 -7052.3664 431909.7779 13393.3354 -7052.3664 PRESSURE: 111 13068.3 -95.4936 264.387 -112.729 13469.4 29.9072 261.805 40.703 13272.8 GPRESSURE: 111 -7334.85 -97.262 154.239 -38.2424 -7182.91 141.945 139.87 180.86 -7191.25 ENERGY: 111 837.3234 430.3677 688.0719 14.7814 -156708.2868 9517.2499 13.4469 0.0000 0.0000 -145207.0456 0.0000 -145207.0456 -145207.0456 0.0000 13270.1702 -7236.3377 431909.7779 13270.1702 -7236.3377 LINE MINIMIZER BRACKET: DX 0.000764889 0.000764889 DU -19.0457 437.271 DUDX -322961 271791 868943 PRESSURE: 112 13230 -65.237 188.454 -81.5373 13695 -26.119 185.981 -15.7497 13395.9 GPRESSURE: 112 -7090.88 -52.2192 66.3152 -34.4415 -6856.32 80.9145 46.2586 108.941 -6985.3 ENERGY: 112 148.3315 255.6905 687.2024 9.2168 -156178.6052 9374.5527 11.7267 0.0000 0.0000 -145691.8846 0.0000 -145691.8846 -145691.8846 0.0000 13440.3026 -6977.4996 431909.7779 13440.3026 -6977.4996 LINE MINIMIZER BRACKET: DX 0.000414541 0.000350347 DU -66.6136 47.5679 DUDX -322961 -1065.63 271791 PRESSURE: 113 13225.8 -65.9079 190.607 -82.2376 13689.2 -24.5471 188.133 -14.1624 13392.6 GPRESSURE: 113 -7097.66 -53.3112 68.7986 -34.2445 -6865.28 82.5826 48.9153 110.955 -6991.23 ENERGY: 113 159.1065 258.8883 687.1986 9.3354 -156196.0863 9378.3580 11.7620 0.0000 0.0000 -145691.4374 0.0000 -145691.4374 -145691.4374 0.0000 13435.8691 -6984.7215 431909.7779 13435.8691 -6984.7215 LINE MINIMIZER BRACKET: DX 0.000414541 3.50347e-05 DU -66.6136 0.447111 DUDX -322961 -1065.63 26184.2 PRESSURE: 114 13229.6 -65.3053 188.672 -81.6089 13694.4 -25.9621 186.198 -15.5907 13395.6 GPRESSURE: 114 -7091.56 -52.3271 66.565 -34.4252 -6857.2 81.079 46.5249 109.144 -6985.89 ENERGY: 114 149.3770 256.0038 687.2019 9.2285 -156180.3385 9374.9289 11.7302 0.0000 0.0000 -145691.8681 0.0000 -145691.8681 -145691.8681 0.0000 13439.8658 -6978.2151 431909.7779 13439.8658 -6978.2151 LINE MINIMIZER BRACKET: DX 0.000414541 3.50347e-06 DU -66.6136 0.0164102 DUDX -322961 -1065.63 1659.24 PRESSURE: 115 13230 -65.2453 188.474 -81.5464 13694.9 -26.1026 186.001 -15.7339 13395.9 GPRESSURE: 115 -7090.96 -52.2316 66.3387 -34.4407 -6856.4 80.9304 46.283 108.964 -6985.36 ENERGY: 115 148.4357 255.7218 687.2023 9.2180 -156178.7885 9374.5875 11.7270 0.0000 0.0000 -145691.8961 0.0000 -145691.8961 -145691.8961 0.0000 13440.2535 -6977.5757 431909.7779 13440.2535 -6977.5757 LINE MINIMIZER BRACKET: DX 3.50347e-07 3.15313e-06 DU -0.0115229 0.0279332 DUDX -1065.63 -792.907 1659.24 LINE MINIMIZER REDUCING GRADIENT FROM 763065 TO 763.065 PRESSURE: 116 13306.4 -56.8081 151.725 -73.8737 13783.7 -46.0741 149.085 -35.2776 13479.1 GPRESSURE: 116 -7075.9 -56.9468 36.1664 -28.8637 -6825.11 58.9702 -3.29195 82.5508 -6955.09 ENERGY: 116 78.7341 236.0004 686.4052 7.9095 -156590.6454 9428.8551 12.1140 0.0000 0.0000 -146140.6271 0.0000 -146140.6271 -146140.6271 0.0000 13523.0708 -6952.0305 431909.7779 13523.0708 -6952.0305 PRESSURE: 117 13357.6 -55.4956 122.225 -73.3269 13833.6 -63.2576 119.412 -52.0337 13549.8 GPRESSURE: 117 -7085.45 -69.4684 14.2792 -30.8868 -6831.28 40.6628 -44.3027 59.7822 -6935.37 ENERGY: 117 337.7267 270.3562 686.8632 8.2974 -156977.9019 9505.4818 13.0238 0.0000 0.0000 -146156.1528 0.0000 -146156.1528 -146156.1528 0.0000 13580.3035 -6950.6988 431909.7779 13580.3035 -6950.6988 PRESSURE: 118 13383.1 -61.4181 99.7673 -80.0162 13844.3 -78.02 96.7852 -66.3695 13607.1 GPRESSURE: 118 -7119.3 -89.5716 0.590818 -40.3279 -6874.59 25.8214 -76.9159 40.4056 -6926.64 ENERGY: 118 929.6533 354.6383 688.2734 9.9954 -157339.8328 9604.1839 14.4562 0.0000 0.0000 -145738.6322 0.0000 -145738.6322 -145738.6322 0.0000 13611.5160 -6973.5131 431909.7779 13611.5160 -6973.5131 LINE MINIMIZER BRACKET: DX 0.000871895 0.000871895 DU -15.5258 417.521 DUDX -266680 229715 726285 PRESSURE: 119 13337 -55.1956 135.054 -72.6714 13815.3 -55.6432 132.32 -44.6157 13518.7 GPRESSURE: 119 -7077.89 -62.6555 23.4173 -29.0194 -6823.77 48.7487 -26.2865 69.8076 -6943.14 ENERGY: 119 176.3705 247.9684 686.5130 7.9371 -156801.0039 9467.1621 12.5366 0.0000 0.0000 -146202.5161 0.0000 -146202.5161 -146202.5161 0.0000 13556.9824 -6948.2671 431909.7779 13556.9824 -6948.2671 LINE MINIMIZER BRACKET: DX 0.00046731 0.000404585 DU -61.8891 46.3633 DUDX -266680 -742.33 229715 LINE MINIMIZER REDUCING GRADIENT FROM 840133 TO 840.133 PRESSURE: 120 13384.4 -56.4607 153.786 -74.7756 13843.5 -65.9429 150.839 -54.3212 13506.3 GPRESSURE: 120 -7086.02 -71.8627 38.511 -18.6059 -6857.53 33.5097 6.65837 63.5859 -7024.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 94.5123 225.7820 686.6601 8.0750 -157246.8223 9549.1719 12.6640 0.0000 0.0000 -146669.9569 0.0000 -146669.9569 -146669.9569 0.0000 13578.0642 -6989.3370 431909.7779 13578.0642 -6989.3370 PRESSURE: 121 13404.1 -63.0117 180.192 -82.1678 13836.9 -74.1465 177.034 -61.9279 13487 GPRESSURE: 121 -7120.91 -86.4505 62.3803 -13.8448 -6924 20.7014 48.5639 59.5588 -7109.47 ENERGY: 121 350.7526 260.3596 687.5283 8.9695 -157663.6799 9657.7615 13.3039 0.0000 0.0000 -146685.0045 0.0000 -146685.0045 -146685.0045 0.0000 13575.9945 -7051.4597 431909.7779 13575.9945 -7051.4597 PRESSURE: 122 13397.5 -74.5529 214.489 -94.5516 13795.9 -80.461 211.116 -67.6461 13461.1 GPRESSURE: 122 -7181.02 -106.081 95.1387 -14.5173 -7022.77 10.1544 99.4787 57.479 -7197.43 ENERGY: 122 942.0459 355.1615 689.1799 10.8154 -158050.3680 9793.7568 14.4560 0.0000 0.0000 -146244.9524 0.0000 -146244.9524 -146244.9524 0.0000 13551.5318 -7133.7379 431909.7779 13551.5318 -7133.7379 LINE MINIMIZER BRACKET: DX 0.000824713 0.000824713 DU -15.0475 440.052 DUDX -293412 256235 809678 PRESSURE: 123 13398.3 -59.2787 166.927 -78.0416 13844.3 -70.6018 163.868 -58.6614 13496.9 GPRESSURE: 123 -7101.29 -78.9268 50.1613 -15.3751 -6888.89 26.4342 27.9196 61.0529 -7069.36 ENERGY: 123 189.2467 236.9489 687.0301 8.4491 -157472.4515 9603.7292 12.9415 0.0000 0.0000 -146734.1061 0.0000 -146734.1061 -146734.1061 0.0000 13579.8169 -7019.8476 431909.7779 13579.8169 -7019.8476 LINE MINIMIZER BRACKET: DX 0.000439767 0.000384946 DU -64.1492 49.1016 DUDX -293412 -887.95 256235 PRESSURE: 124 13399.1 -59.611 168.181 -78.4161 13843.9 -70.9791 165.113 -59.0085 13495.9 GPRESSURE: 124 -7102.99 -79.6339 51.3043 -15.1847 -6892.07 25.8455 29.9017 60.8748 -7073.33 ENERGY: 124 202.1018 238.7102 687.0725 8.4926 -157491.8186 9608.8690 12.9727 0.0000 0.0000 -146733.5998 0.0000 -146733.5998 -146733.5998 0.0000 13579.6636 -7022.7992 431909.7779 13579.6636 -7022.7992 LINE MINIMIZER BRACKET: DX 0.000439767 3.84946e-05 DU -64.1492 0.506355 DUDX -293412 -887.95 24775.3 PRESSURE: 125 13398.4 -59.3135 167.055 -78.082 13844.3 -70.651 163.994 -58.7064 13496.8 GPRESSURE: 125 -7101.46 -78.9951 50.28 -15.3609 -6889.19 26.363 28.12 61.0265 -7069.75 ENERGY: 125 190.4992 237.1193 687.0343 8.4533 -157474.3844 9604.2433 12.9445 0.0000 0.0000 -146734.0904 0.0000 -146734.0904 -146734.0904 0.0000 13579.8090 -7020.1349 431909.7779 13579.8090 -7020.1349 LINE MINIMIZER BRACKET: DX 0.000439767 3.84946e-06 DU -64.1492 0.0157197 DUDX -293412 -887.95 1678.06 PRESSURE: 126 13398.3 -59.2915 166.937 -78.0547 13844.3 -70.605 163.878 -58.665 13496.9 GPRESSURE: 126 -7101.31 -78.9399 50.1708 -15.3853 -6888.92 26.4284 27.937 61.0522 -7069.4 ENERGY: 126 189.3716 236.9659 687.0305 8.4495 -157472.6502 9603.7818 12.9418 0.0000 0.0000 -146734.1091 0.0000 -146734.1091 -146734.1091 0.0000 13579.8144 -7019.8772 431909.7779 13579.8144 -7019.8772 LINE MINIMIZER BRACKET: DX 3.84946e-07 3.46451e-06 DU -0.00298037 0.0187001 DUDX -887.95 -631.304 1678.06 LINE MINIMIZER REDUCING GRADIENT FROM 856280 TO 856.28 PRESSURE: 127 13484.7 -54.2898 148.947 -74.2446 13935.1 -47.6281 145.368 -35.6782 13626.7 GPRESSURE: 127 -7089.02 -78.0173 35.2689 0.0261019 -6873.31 59.3117 3.30283 96.8396 -7009.02 ENERGY: 127 79.3003 236.0830 685.6517 9.0445 -157962.0414 9713.4751 13.0969 0.0000 0.0000 -147225.3900 0.0000 -147225.3900 -147225.3900 0.0000 13682.1708 -6990.4511 431909.7779 13682.1708 -6990.4511 PRESSURE: 128 13549 -48.5666 144.057 -69.7145 13989.6 -24.6458 139.959 -12.6891 13745.2 GPRESSURE: 128 -7097.59 -76.9047 34.2281 15.047 -6891.72 93.4257 -6.92088 133.438 -6957.43 ENERGY: 128 328.9174 308.0907 685.4713 11.5232 -158414.9184 9856.4185 13.8588 0.0000 0.0000 -147210.6386 0.0000 -147210.6386 -147210.6386 0.0000 13761.2434 -6982.2499 431909.7779 13761.2434 -6982.2499 LINE MINIMIZER BRACKET: DX 0.00086857 0.00086857 DU -491.281 14.7514 DUDX -856280 -275071 308465 PRESSURE: 129 13517.5 -51.6968 144.991 -72.2163 13965.2 -36.7919 141.169 -24.8392 13683.9 GPRESSURE: 129 -7090.65 -77.5166 33.0265 7.12656 -6877.79 75.2478 -3.33427 113.972 -6983.71 ENERGY: 129 152.1049 260.9297 685.4372 9.9896 -158179.8971 9776.5069 13.3801 0.0000 0.0000 -147281.5486 0.0000 -147281.5486 -147281.5486 0.0000 13722.2164 -6984.0463 431909.7779 13722.2164 -6984.0463 LINE MINIMIZER BRACKET: DX 0.00040903 0.00045954 DU -56.1586 70.91 DUDX -275071 -668.4 308465 LINE MINIMIZER REDUCING GRADIENT FROM 735109 TO 735.109 PRESSURE: 130 13603.7 -41.2631 151.176 -63.123 14042.6 -76.6996 146.845 -64.2835 13739.9 GPRESSURE: 130 -7083.96 -81.6414 41.0975 16.3271 -6865.22 17.7555 -4.49693 68.2631 -6994.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 109.5065 240.4349 684.4186 8.6020 -158700.5696 9928.5034 13.6692 0.0000 0.0000 -147715.4349 0.0000 -147715.4349 -147715.4349 0.0000 13795.3790 -6981.3187 431909.7779 13795.3790 -6981.3187 PRESSURE: 131 13663.1 -29.6826 168.408 -52.8787 14058.1 -115.844 163.566 -102.969 13779.8 GPRESSURE: 131 -7103.26 -84.6227 61.5292 26.4338 -6910.67 -36.4914 6.66286 25.3375 -7018.6 ENERGY: 131 579.2366 308.7620 684.8418 9.4188 -159177.9816 10122.4450 14.7722 0.0000 0.0000 -147458.5052 0.0000 -147458.5052 -147458.5052 0.0000 13833.6505 -7010.8443 431909.7779 13833.6505 -7010.8443 LINE MINIMIZER BRACKET: DX 0.00105666 0.00105666 DU -433.886 256.93 DUDX -735109 -85225.9 572469 PRESSURE: 132 13612.7 -39.8595 152.762 -61.8901 14048 -81.8284 148.361 -69.3515 13745.9 GPRESSURE: 132 -7085.12 -82.1238 43.0303 17.5477 -6867.9 10.5626 -3.76146 62.4767 -6997.22 ENERGY: 132 141.5642 244.2346 684.3935 8.5789 -158764.9388 9951.1872 13.7664 0.0000 0.0000 -147721.2138 0.0000 -147721.2138 -147721.2138 0.0000 13802.2341 -6983.4143 431909.7779 13802.2341 -6983.4143 LINE MINIMIZER BRACKET: DX 0.000137121 0.000919541 DU -5.77889 262.709 DUDX -85225.9 -445.565 572469 LINE MINIMIZER REDUCING GRADIENT FROM 640834 TO 640.834 PRESSURE: 133 13737.9 -54.1923 165.965 -77.3142 14113.1 -45.1279 160.987 -32.3625 13874.1 GPRESSURE: 133 -7043.53 -101.005 47.4755 -1.7989 -6905.2 53.6203 27.1352 103.319 -6955.74 ENERGY: 133 164.4017 238.1052 684.5676 7.1839 -159334.5159 10118.9191 14.1264 0.0000 0.0000 -148107.2120 0.0000 -148107.2120 -148107.2120 0.0000 13908.3488 -6968.1572 431909.7779 13908.3488 -6968.1572 PRESSURE: 134 13821.8 -70.6594 184.655 -94.8762 14108.7 -5.62438 179.094 7.43579 13980.3 GPRESSURE: 134 -7040.95 -122.468 59.6729 -23.8464 -7007.99 101.019 65.9364 149.197 -6930.02 ENERGY: 134 790.6572 326.3970 686.2434 8.3348 -159856.1907 10329.8884 15.4100 0.0000 0.0000 -147699.2599 0.0000 -147699.2599 -147699.2599 0.0000 13970.2418 -6992.9905 431909.7779 13970.2418 -6992.9905 LINE MINIMIZER BRACKET: DX 0.00121997 0.00121997 DU -385.998 407.952 DUDX -640834 8376.34 660266 PRESSURE: 135 13727.3 -52.6585 164.4 -75.6755 14109.7 -48.927 159.475 -36.189 13862.3 GPRESSURE: 135 -7045.86 -99.0128 46.6923 0.26986 -6898.44 49.1631 23.6692 98.9345 -6959.14 ENERGY: 135 134.9910 234.4240 684.4729 7.2032 -159279.4970 10100.2386 14.0488 0.0000 0.0000 -148104.1185 0.0000 -148104.1185 -148104.1185 0.0000 13899.7612 -6967.8119 431909.7779 13899.7612 -6967.8119 LINE MINIMIZER BRACKET: DX 0.000121997 0.00121997 DU -3.09356 407.952 DUDX -56777.2 8376.34 660266 PRESSURE: 136 13736.6 -53.9949 165.78 -77.1048 14112.7 -45.6087 160.807 -32.8448 13872.6 GPRESSURE: 136 -7043.77 -100.77 47.393 -1.52753 -6904.29 53.094 26.6989 102.705 -6956.14 ENERGY: 136 160.4185 237.5933 684.5561 7.1849 -159327.5429 10116.5732 14.1162 0.0000 0.0000 -148107.1008 0.0000 -148107.1008 -148107.1008 0.0000 13907.3157 -6968.0694 431909.7779 13907.3157 -6968.0694 LINE MINIMIZER BRACKET: DX 1.51464e-05 0.00121997 DU -0.111243 407.952 DUDX 191.034 8376.34 660266 PRESSURE: 137 13737.9 -54.1789 165.969 -77.3013 14113.1 -45.1429 160.99 -32.3769 13874.1 GPRESSURE: 137 -7043.5 -101.009 47.4851 -1.77798 -6905.17 53.6499 27.1232 103.237 -6955.74 ENERGY: 137 164.3976 238.1011 684.5688 7.1839 -159334.3392 10118.9146 14.1263 0.0000 0.0000 -148107.0469 0.0000 -148107.0469 -148107.0469 0.0000 13908.3552 -6968.1370 431909.7779 13908.3552 -6968.1370 LINE MINIMIZER REDUCING GRADIENT FROM 642681 TO 642.681 PRESSURE: 138 13847.8 -5.06969 164.571 -29.1645 14269.3 -59.6762 158.847 -46.7185 13982.5 GPRESSURE: 138 -6996.73 -38.8279 43.3146 65.5093 -6813.95 28.458 19.1829 82.3708 -6918.56 ENERGY: 138 116.8516 242.9488 683.2137 8.7272 -159918.3067 10303.6567 14.3795 0.0000 0.0000 -148548.5293 0.0000 -148548.5293 -148548.5293 0.0000 14033.1999 -6909.7441 431909.7779 14033.1999 -6909.7441 PRESSURE: 139 13930.6 48.703 167.806 23.6426 14380.7 -76.4474 161.332 -63.3035 14081.9 GPRESSURE: 139 -6972.64 27.8957 44.7159 137.11 -6762.73 2.97282 17.3463 61.7728 -6885.03 ENERGY: 139 547.3611 336.0619 683.2703 12.2105 -160450.0206 10536.8239 15.4056 0.0000 0.0000 -148318.8871 0.0000 -148318.8871 -148318.8871 0.0000 14131.0622 -6873.4652 431909.7779 14131.0622 -6873.4652 LINE MINIMIZER BRACKET: DX 0.0012077 0.0012077 DU -441.482 229.642 DUDX -642681 -88126.5 469172 PRESSURE: 140 13862.7 3.14298 164.781 -21.1021 14289.9 -62.1764 158.937 -49.189 13998.7 GPRESSURE: 140 -6991.47 -28.5594 43.1788 76.5975 -6803.21 24.4786 18.4909 79.0638 -6913.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 153.3852 251.6615 683.1318 9.1491 -160005.9154 10337.2581 14.4905 0.0000 0.0000 -148556.8391 0.0000 -148556.8391 -148556.8391 0.0000 14050.4235 -6902.5938 431909.7779 14050.4235 -6902.5938 LINE MINIMIZER BRACKET: DX 0.000191233 0.00101647 DU -8.30982 237.952 DUDX -88126.5 -163.778 469172 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 690733 TO 690.733 PRESSURE: 141 13833.1 -67.0381 167.934 -91.4669 14216.4 -50.7792 162.164 -37.7193 13999.5 GPRESSURE: 141 -7041.87 -115.169 50.0598 -23.7469 -6900.15 39.8749 21.9047 91.7783 -6918.45 ENERGY: 141 119.4272 235.4812 682.9548 7.4784 -160045.9745 10327.1331 14.3316 0.0000 0.0000 -148659.1682 0.0000 -148659.1682 -148659.1682 0.0000 14016.3432 -6953.4917 431909.7779 14016.3432 -6953.4917 PRESSURE: 142 13736.1 -132.567 178.948 -157.179 14057.3 -39.2453 173.251 -26.114 13959.1 GPRESSURE: 142 -7164.37 -198.19 66.5141 -120.12 -7087.33 57.1985 34.5511 106.307 -6968.47 ENERGY: 142 615.8022 308.2926 683.7070 7.0432 -160085.5313 10320.6205 14.9112 0.0000 0.0000 -148135.1546 0.0000 -148135.1546 -148135.1546 0.0000 13917.5006 -7073.3887 431909.7779 13917.5006 -7073.3887 LINE MINIMIZER BRACKET: DX 0.000601282 0.000601282 DU -102.329 524.014 DUDX -690733 350488 1.3922e+06 PRESSURE: 143 13850.6 -43.9436 165.99 -68.3105 14250.7 -54.6236 160.195 -41.5877 14003.8 GPRESSURE: 143 -7016.85 -86.3939 46.6739 9.61405 -6857.47 34.4936 19.7234 87.3108 -6911.69 ENERGY: 143 71.7580 230.9215 682.9078 7.9063 -160032.5745 10330.1277 14.3027 0.0000 0.0000 -148694.6506 0.0000 -148694.6506 -148694.6506 0.0000 14035.0222 -6928.6721 431909.7779 14035.0222 -6928.6721 LINE MINIMIZER BRACKET: DX 0.000398907 0.000202375 DU -137.812 35.4824 DUDX -690733 -73.6541 350488 LINE MINIMIZER REDUCING GRADIENT FROM 108309 TO 108.309 PRESSURE: 144 13825.4 -28.9276 159.03 -53.4795 14221.1 -74.1413 153.319 -61.198 13960.1 GPRESSURE: 144 -7069.62 -69.2487 38.1674 13.215 -6904.46 13.1115 12.5991 70.9155 -6982.22 ENERGY: 144 109.1468 230.0433 682.6496 7.9477 -160173.4863 10296.8381 14.2681 0.0000 0.0000 -148832.5927 0.0000 -148832.5927 -148832.5927 0.0000 14002.1889 -6985.4325 431909.7779 14002.1889 -6985.4325 PRESSURE: 145 13796.5 -11.1871 154.942 -35.9206 14178.4 -95.8634 149.315 -83.0157 13901.2 GPRESSURE: 145 -7128.57 -49.4707 33.2644 19.5287 -6967.48 -9.03868 9.2817 53.7446 -7070.77 ENERGY: 145 261.8541 266.3974 684.1611 11.7591 -160307.6879 10274.1934 14.4843 0.0000 0.0000 -148794.8385 0.0000 -148794.8385 -148794.8385 0.0000 13958.7215 -7055.6058 431909.7779 13958.7215 -7055.6058 LINE MINIMIZER BRACKET: DX 0.00208139 0.00208139 DU -137.942 37.7542 DUDX -108309 -24142 60430.3 PRESSURE: 146 13817.6 -24.1302 157.601 -48.7346 14210.2 -80.1134 151.915 -67.1977 13944.9 GPRESSURE: 146 -7085.73 -63.8592 36.4236 14.7539 -6920.81 6.87768 11.2885 66.0981 -7005.62 ENERGY: 146 140.7847 236.7237 682.9058 8.6471 -160212.4582 10289.3388 14.3043 0.0000 0.0000 -148839.7538 0.0000 -148839.7538 -148839.7538 0.0000 13990.9100 -7004.0565 431909.7779 13990.9100 -7004.0565 LINE MINIMIZER BRACKET: DX 0.000594227 0.00148716 DU -7.16117 44.9154 DUDX -24142 -49.3161 60430.3 LINE MINIMIZER REDUCING GRADIENT FROM 462525 TO 462.525 PRESSURE: 147 13805.5 -36.9712 154.914 -61.1902 14233.2 -56.4972 149.196 -43.8436 13963.1 GPRESSURE: 147 -7109.94 -66.6845 30.253 5.01129 -6917.66 36.4413 8.73073 90.6587 -7004.47 ENERGY: 147 68.6048 229.3095 681.9295 9.1210 -160316.9783 10271.8751 14.0395 0.0000 0.0000 -149042.0989 0.0000 -149042.0989 -149042.0989 0.0000 14000.5808 -7010.6898 431909.7779 14000.5808 -7010.6898 PRESSURE: 148 13779.5 -46.3383 154.807 -70.1716 14233.8 -36.6084 149.053 -24.2191 13958.6 GPRESSURE: 148 -7151.9 -66.9335 28.0514 -2.12124 -6939.98 64.327 10.3175 113.408 -7029.71 ENERGY: 148 155.5102 266.9158 682.1020 10.8590 -160418.1404 10259.4679 14.0862 0.0000 0.0000 -149029.1994 0.0000 -149029.1994 -149029.1994 0.0000 13990.6345 -7040.5291 431909.7779 13990.6345 -7040.5291 LINE MINIMIZER BRACKET: DX 0.00067219 0.00067219 DU -202.345 12.8995 DUDX -462525 -140248 177802 PRESSURE: 149 13795.8 -41.529 154.553 -65.5785 14236.2 -47.3254 148.82 -34.7888 13963.8 GPRESSURE: 149 -7126.2 -67.104 28.7939 1.55829 -6924.34 48.8891 8.91098 100.87 -7012.37 ENERGY: 149 87.6112 240.0789 681.8662 9.7224 -160361.9074 10265.7963 14.0217 0.0000 0.0000 -149062.8107 0.0000 -149062.8107 -149062.8107 0.0000 13998.5920 -7020.9677 431909.7779 13998.5920 -7020.9677 LDB: ============= START OF LOAD BALANCING ============== 29.3142 LDB: ============== END OF LOAD BALANCING =============== 29.3142 LDB: =============== DONE WITH MIGRATION ================ 29.3145 LINE MINIMIZER BRACKET: DX 0.000295642 0.000376548 DU -20.7118 33.6113 DUDX -140248 186.657 177802 LINE MINIMIZER REDUCING GRADIENT FROM 243696 TO 243.696 PRESSURE: 150 13771.9 -25.8976 175.269 -49.3207 14206.3 -72.1733 169.223 -59.8305 13925.2 GPRESSURE: 150 -7182.83 -50.5278 54.6352 1.0573 -6996.14 18.3712 21.989 53.8099 -7077.3 Info: Initial time: 1 CPUs 0.0420383 s/step 0.243277 days/ns 157.973 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 128.8083 232.5438 681.8610 7.6743 -160560.3054 10254.6997 13.8978 0.0000 0.0000 -149240.8206 0.0000 -149240.8206 -149240.8206 0.0000 13967.7938 -7085.4238 431909.7779 13967.7938 -7085.4238 PRESSURE: 151 13705.5 -11.3464 198.038 -34.142 14141.9 -99.9388 191.677 -87.7899 13868.6 GPRESSURE: 151 -7285.85 -36.4271 84.3859 -1.75872 -7106.39 -13.2701 39.5325 5.03389 -7162.89 ENERGY: 151 467.9479 293.6419 684.1296 10.1067 -160747.2020 10256.0175 14.2255 0.0000 0.0000 -149021.1329 0.0000 -149021.1329 -149021.1329 0.0000 13905.3375 -7185.0428 431909.7779 13905.3375 -7185.0428 LINE MINIMIZER BRACKET: DX 0.00154415 0.00154415 DU -178.01 219.688 DUDX -243696 13265.3 271223 PRESSURE: 152 13776.2 -27.4146 173.092 -50.9013 14210.8 -69.5419 167.077 -57.1784 13929.9 GPRESSURE: 152 -7175.09 -52.0604 51.8613 1.22537 -6987.21 21.4881 20.4632 58.6283 -7069.86 ENERGY: 152 111.2666 230.2258 681.7602 7.6912 -160540.9628 10255.2517 13.8898 0.0000 0.0000 -149240.8775 0.0000 -149240.8775 -149240.8775 0.0000 13972.2986 -7077.3849 431909.7779 13972.2986 -7077.3849 LINE MINIMIZER BRACKET: DX 0.00138973 0.000154415 DU -178.067 0.0568831 DUDX -243696 -12498 13265.3 PRESSURE: 153 13774.1 -26.6862 174.141 -50.1403 14208.7 -70.8097 168.111 -58.4563 13927.7 GPRESSURE: 153 -7178.78 -51.3156 53.1951 1.14272 -6991.49 19.9814 21.1928 56.3066 -7073.45 ENERGY: 153 119.4125 231.2636 681.8063 7.6774 -160550.3664 10254.9688 13.8931 0.0000 0.0000 -149241.3446 0.0000 -149241.3446 -149241.3446 0.0000 13970.1489 -7081.2420 431909.7779 13970.1489 -7081.2420 LINE MINIMIZER BRACKET: DX 7.49969e-05 7.9418e-05 DU -0.467138 0.524021 DUDX -12498 4.37167 13265.3 LINE MINIMIZER REDUCING GRADIENT FROM 404110 TO 404.11 PRESSURE: 154 13752.7 -63.6354 158.216 -86.9312 14177.9 -55.2236 151.833 -43.2247 13930.8 GPRESSURE: 154 -7232.77 -89.7106 31.2255 -55.0249 -7059 35.0019 2.87146 62.2101 -7100.38 ENERGY: 154 102.1674 224.8112 681.9928 7.6786 -160766.0949 10251.8949 13.7954 0.0000 0.0000 -149483.7546 0.0000 -149483.7546 -149483.7546 0.0000 13953.7759 -7130.7166 431909.7779 13953.7759 -7130.7166 PRESSURE: 155 13707.8 -101.915 142.505 -125.06 14122.9 -40.7528 135.77 -29.109 13926.6 GPRESSURE: 155 -7309.42 -129.519 9.7091 -112.492 -7149.86 48.8264 -14.7552 66.8919 -7133.26 ENERGY: 155 296.9084 253.2689 682.9020 8.9954 -160968.7143 10260.9979 13.9711 0.0000 0.0000 -149451.6707 0.0000 -149451.6707 -149451.6707 0.0000 13919.0921 -7197.5127 431909.7779 13919.0921 -7197.5127 LINE MINIMIZER BRACKET: DX 0.000939301 0.000939301 DU -242.41 32.0839 DUDX -404110 -112041 180146 PRESSURE: 156 13738.3 -78.1582 152.155 -101.396 14159.7 -49.5556 145.64 -37.6911 13930.1 GPRESSURE: 156 -7259.45 -104.815 22.9058 -76.9038 -7091.05 40.4301 -3.98026 64.145 -7112.27 ENERGY: 156 151.6761 231.6531 682.2575 8.0297 -160845.2498 10253.9325 13.8304 0.0000 0.0000 -149503.8704 0.0000 -149503.8704 -149503.8704 0.0000 13942.6591 -7154.2553 431909.7779 13942.6591 -7154.2553 LINE MINIMIZER BRACKET: DX 0.000359923 0.000579378 DU -20.1159 52.1998 DUDX -112041 -105.756 180146 LINE MINIMIZER REDUCING GRADIENT FROM 531740 TO 531.74 PRESSURE: 157 13745.3 -20.6203 181.959 -43.9404 14174.9 -28.2105 174.829 -17.2882 13920.3 GPRESSURE: 157 -7291.18 -12.8104 44.2472 -3.15979 -7122.85 67.2879 33.226 87.4509 -7179.91 ENERGY: 157 92.6293 232.1837 680.1982 8.9732 -161214.2564 10285.7034 13.3827 0.0000 0.0000 -149901.1859 0.0000 -149901.1859 -149901.1859 0.0000 13946.8203 -7197.9778 431909.7779 13946.8203 -7197.9778 PRESSURE: 158 13732.2 42.4549 206.169 19.0527 14165.3 -10.1671 198.426 -0.186594 13908.6 GPRESSURE: 158 -7345.05 82.4388 62.0962 73.8196 -7182.03 92.8785 68.1281 109.47 -7248.78 ENERGY: 158 347.4757 309.8677 680.1045 12.2502 -161541.7476 10355.7113 13.4800 0.0000 0.0000 -149822.8582 0.0000 -149822.8582 -149822.8582 0.0000 13935.3433 -7258.6177 431909.7779 13935.3433 -7258.6177 LINE MINIMIZER BRACKET: DX 0.00119253 0.00119253 DU -397.315 78.3277 DUDX -531740 -134290 265596 PRESSURE: 159 13743.1 -0.0413208 190.681 -23.3911 14174.4 -21.8723 183.348 -11.2659 13916.4 GPRESSURE: 159 -7306.81 18.8593 50.6165 22.3766 -7139.71 75.9374 45.1809 94.9471 -7203.06 ENERGY: 159 143.2940 249.5721 679.9569 9.7953 -161328.8266 10304.7873 13.3546 0.0000 0.0000 -149928.0663 0.0000 -149928.0663 -149928.0663 0.0000 13944.6039 -7216.5263 431909.7779 13944.6039 -7216.5263 LINE MINIMIZER BRACKET: DX 0.000400417 0.000792111 DU -26.8804 105.208 DUDX -134290 -373.059 265596 LINE MINIMIZER REDUCING GRADIENT FROM 570983 TO 570.983 PRESSURE: 160 13788.6 -85.6705 162.387 -108.672 14267.6 -51.2104 154.775 -40.8696 14002.4 GPRESSURE: 160 -7321.06 -77.6844 21.2302 -105.124 -7096.97 46.006 -0.0790626 53.1629 -7153.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 87.1072 216.4608 679.0674 7.0307 -161636.4999 10366.0946 12.8533 0.0000 0.0000 -150267.8859 0.0000 -150267.8859 -150267.8859 0.0000 14019.5266 -7190.5613 431909.7779 14019.5266 -7190.5613 PRESSURE: 161 13811.4 -169.047 125.79 -191.699 14335.8 -87.999 117.898 -77.9215 14080.4 GPRESSURE: 161 -7362.52 -173.953 -13.9221 -232.137 -7081.69 12.2611 -50.1693 7.48359 -7113.35 ENERGY: 161 313.0865 259.5781 680.4079 7.6147 -161912.2716 10457.2187 12.8666 0.0000 0.0000 -150181.4992 0.0000 -150181.4992 -150181.4992 0.0000 14075.8567 -7185.8507 431909.7779 14075.8567 -7185.8507 LINE MINIMIZER BRACKET: DX 0.000967272 0.000967272 DU -339.82 86.3867 DUDX -570983 -131469 309565 PRESSURE: 162 13797.7 -110.71 152.358 -133.606 14290.5 -61.4012 144.664 -51.1385 14026.3 GPRESSURE: 162 -7330.64 -106.4 11.3508 -143.008 -7089.63 36.3276 -14.4832 39.962 -7140.79 ENERGY: 162 124.9737 221.2648 679.2398 6.8563 -161721.9236 10389.9993 12.8035 0.0000 0.0000 -150286.7861 0.0000 -150286.7861 -150286.7861 0.0000 14038.1683 -7187.0197 431909.7779 14038.1683 -7187.0197 LINE MINIMIZER BRACKET: DX 0.000287995 0.000679277 DU -18.9003 105.287 DUDX -131469 -360.814 309565 LINE MINIMIZER REDUCING GRADIENT FROM 404815 TO 404.815 PRESSURE: 163 13830.1 -48.8139 184.496 -71.3495 14256.5 -49.1839 176.664 -39.1171 14036.1 GPRESSURE: 163 -7326.32 -30.3816 42.4241 -70.2141 -7169.1 49.9532 32.4762 50.9613 -7172.73 ENERGY: 163 75.8646 216.6442 678.5135 7.3126 -161909.3830 10432.2425 12.8018 0.0000 0.0000 -150486.0039 0.0000 -150486.0039 -150486.0039 0.0000 14040.8925 -7222.7137 431909.7779 14040.8925 -7222.7137 PRESSURE: 164 13841.3 11.2655 212.658 -10.9093 14205.1 -41.6597 204.685 -31.788 14035.7 GPRESSURE: 164 -7344.6 43.2253 70.3414 0.240812 -7266.61 59.7826 76.4965 58.0851 -7214.47 ENERGY: 164 192.7212 245.8584 678.3690 8.8621 -162087.6055 10482.8381 13.0103 0.0000 0.0000 -150465.9464 0.0000 -150465.9464 -150465.9464 0.0000 14027.3776 -7275.2267 431909.7779 14027.3776 -7275.2267 LINE MINIMIZER BRACKET: DX 0.000761701 0.000761701 DU -199.218 20.0575 DUDX -404815 -118016 170754 PRESSURE: 165 13837.3 -24.0402 196.493 -46.4275 14237.6 -45.5271 188.602 -35.5392 14037.1 GPRESSURE: 165 -7331.05 -0.00411715 54.2215 -41.1316 -7206.79 54.4508 50.8314 54.3568 -7188.61 ENERGY: 165 103.4592 224.5502 678.3839 7.8110 -161983.3799 10451.9056 12.8616 0.0000 0.0000 -150504.4083 0.0000 -150504.4083 -150504.4083 0.0000 14037.3249 -7242.1524 431909.7779 14037.3249 -7242.1524 LINE MINIMIZER BRACKET: DX 0.000311375 0.000450326 DU -18.4044 38.4619 DUDX -118016 -209.779 170754 LINE MINIMIZER REDUCING GRADIENT FROM 335132 TO 335.132 PRESSURE: 166 13881.5 -48.254 168.603 -70.4195 14318.5 -45.4474 160.498 -35.9706 14080 GPRESSURE: 166 -7317.25 -24.0196 21.4189 -70.3332 -7151.06 55.6908 15.3307 48.433 -7174.59 ENERGY: 166 69.2916 221.9024 677.8066 8.1844 -162150.1662 10484.2478 12.8335 0.0000 0.0000 -150675.8999 0.0000 -150675.8999 -150675.8999 0.0000 14093.3445 -7214.2978 431909.7779 14093.3445 -7214.2978 PRESSURE: 167 13909.1 -74.0312 136.669 -95.9748 14389.4 -48.3286 128.348 -39.3587 14118.2 GPRESSURE: 167 -7320.12 -49.7476 -15.0541 -101.162 -7105.87 54.1785 -23.6449 39.7748 -7165.36 ENERGY: 167 149.0576 239.3386 677.6158 9.1854 -162311.6872 10522.7646 12.9254 0.0000 0.0000 -150700.7998 0.0000 -150700.7998 -150700.7998 0.0000 14138.9278 -7197.1146 431909.7779 14138.9278 -7197.1146 PRESSURE: 168 13920.5 -101.343 100.65 -123.064 14450.2 -54.2772 92.1129 -45.8206 14151.6 GPRESSURE: 168 -7339.44 -77.182 -55.1726 -133.595 -7071.19 49.7896 -66.0856 28.2422 -7160.98 ENERGY: 168 341.7485 277.3676 677.7874 10.7974 -162467.7365 10567.3493 13.1375 0.0000 0.0000 -150579.5489 0.0000 -150579.5489 -150579.5489 0.0000 14174.0900 -7190.5351 431909.7779 14174.0900 -7190.5351 LINE MINIMIZER BRACKET: DX 0.000731301 0.000731301 DU -24.8999 121.251 DUDX -134222 65894.8 265323 PRESSURE: 169 13901.8 -65.3571 147.643 -87.3734 14367.2 -47.0492 139.394 -37.9127 14106.2 GPRESSURE: 169 -7317.32 -41.0728 -2.62881 -90.8122 -7119.59 54.9852 -10.414 42.9364 -7167.87 ENERGY: 169 110.2305 231.3416 677.6375 8.7874 -162259.0164 10509.3943 12.8819 0.0000 0.0000 -150708.7432 0.0000 -150708.7432 -150708.7432 0.0000 14125.0618 -7201.5918 431909.7779 14125.0618 -7201.5918 LINE MINIMIZER BRACKET: DX 0.00049022 0.000241081 DU -32.8433 7.94341 DUDX -134222 -2.12175 65894.8 LINE MINIMIZER REDUCING GRADIENT FROM 398155 TO 398.155 PRESSURE: 170 13964.1 -74.8736 174.672 -96.7352 14411.9 -65.3221 165.983 -57.0803 14197.8 GPRESSURE: 170 -7308.81 -54.2829 34.5206 -114.511 -7132.11 37.1546 9.67349 12.3123 -7116.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 82.5862 220.0147 676.7278 8.2722 -162560.1965 10580.6244 12.5552 0.0000 0.0000 -150979.4161 0.0000 -150979.4161 -150979.4161 0.0000 14191.2498 -7185.9463 431909.7779 14191.2498 -7185.9463 PRESSURE: 171 14008.6 -83.8521 196.804 -105.559 14445.3 -87.7157 187.676 -80.3699 14282.5 GPRESSURE: 171 -7320.34 -67.641 68.6017 -138.229 -7157.99 16.5952 27.0336 -21.5191 -7073.02 ENERGY: 171 233.4953 253.4781 677.0165 9.5536 -162846.2010 10670.6040 12.5189 0.0000 0.0000 -150989.5345 0.0000 -150989.5345 -150989.5345 0.0000 14245.4802 -7183.7836 431909.7779 14245.4802 -7183.7836 PRESSURE: 172 14035.9 -92.3019 213.572 -113.852 14467.6 -115.014 204.002 -108.558 14360.5 GPRESSURE: 172 -7351.27 -80.8831 99.2048 -161.736 -7196.51 -7.2642 41.238 -59.1611 -7035.77 ENERGY: 172 560.6818 333.3891 678.5128 12.6502 -163116.1641 10779.3161 12.7729 0.0000 0.0000 -150738.8413 0.0000 -150738.8413 -150738.8413 0.0000 14287.9956 -7194.5162 431909.7779 14287.9956 -7194.5162 LINE MINIMIZER BRACKET: DX 0.00100757 0.00100757 DU -10.1184 250.693 DUDX -139403 119140 377798 PRESSURE: 173 13990.3 -79.7904 187.228 -101.566 14431.3 -76.8173 178.301 -69.0573 14244.3 GPRESSURE: 173 -7312.51 -61.4795 53.248 -127.284 -7144.39 26.47 19.4092 -5.48309 -7092.38 ENERGY: 173 141.8408 232.3743 676.7314 8.7385 -162716.1348 10626.7946 12.4996 0.0000 0.0000 -151017.1557 0.0000 -151017.1557 -151017.1557 0.0000 14221.9654 -7183.0943 431909.7779 14221.9654 -7183.0943 LINE MINIMIZER BRACKET: DX 0.000542946 0.00046462 DU -37.7396 27.6212 DUDX -139403 -145.048 119140 LINE MINIMIZER REDUCING GRADIENT FROM 485284 TO 485.284 PRESSURE: 174 14056.2 -62.1882 162.17 -83.7221 14500.3 -71.8565 152.634 -64.7805 14276.6 GPRESSURE: 174 -7288.67 -39.2476 11.2826 -93.2035 -7113.66 30.8282 7.17572 2.8994 -7113 ENERGY: 174 77.4871 213.1430 675.9409 8.4436 -163049.6074 10730.6690 12.5442 0.0000 0.0000 -151331.3796 0.0000 -151331.3796 -151331.3796 0.0000 14277.6845 -7171.7743 431909.7779 14277.6845 -7171.7743 PRESSURE: 175 14113 -45.2494 131.848 -66.5428 14565.7 -71.607 121.701 -65.2174 14301.9 GPRESSURE: 175 -7275.97 -17.9368 -34.3036 -60.0563 -7086.51 32.3992 -8.10552 8.20571 -7139.56 ENERGY: 175 174.0069 234.2201 676.0191 9.4355 -163363.7932 10857.1052 12.8614 0.0000 0.0000 -151400.1449 0.0000 -151400.1449 -151400.1449 0.0000 14326.9046 -7167.3458 431909.7779 14326.9046 -7167.3458 PRESSURE: 176 14162.1 -28.9947 96.6517 -50.0474 14628.8 -76.7188 85.8953 -71.0114 14320.9 GPRESSURE: 176 -7273.01 2.1679 -83.3161 -28.1147 -7061.59 30.4716 -26.2182 9.71556 -7171.29 ENERGY: 176 432.2616 295.3827 676.9257 11.6728 -163657.7193 11007.5441 13.4511 0.0000 0.0000 -151220.4814 0.0000 -151220.4814 -151220.4814 0.0000 14370.5771 -7168.6320 431909.7779 14370.5771 -7168.6320 LINE MINIMIZER BRACKET: DX 0.000898583 0.000898583 DU -68.7653 179.664 DUDX -213681 60857.2 339057 PRESSURE: 177 14101.2 -48.9243 139.012 -70.2702 14551.5 -71.2014 129.002 -64.6632 14296.9 GPRESSURE: 177 -7277.86 -22.5413 -23.9173 -67.2934 -7092.24 32.3719 -4.46053 7.31955 -7133.2 ENERGY: 177 138.6979 226.0826 675.9287 9.1071 -163295.7942 10827.0846 12.7676 0.0000 0.0000 -151406.1256 0.0000 -151406.1256 -151406.1256 0.0000 14316.5176 -7167.7652 431909.7779 14316.5176 -7167.7652 LINE MINIMIZER BRACKET: DX 0.000699559 0.000199024 DU -74.746 5.98062 DUDX -213681 -320.425 60857.2 LINE MINIMIZER REDUCING GRADIENT FROM 515552 TO 515.552 PRESSURE: 178 14156.6 -46.8594 168.708 -68.2242 14557.8 -71.5133 158.169 -65.4682 14363.4 GPRESSURE: 178 -7248.68 -21.0407 15.4857 -71.1713 -7124.15 34.3475 17.8959 0.0711585 -7086.79 ENERGY: 178 73.2206 215.1660 675.4586 8.3441 -163507.9546 10912.4121 12.6156 0.0000 0.0000 -151610.7375 0.0000 -151610.7375 -151610.7375 0.0000 14359.2530 -7153.2077 431909.7779 14359.2530 -7153.2077 PRESSURE: 179 14200.1 -48.0784 192.404 -69.4591 14558.9 -74.6914 181.336 -69.1399 14426.8 GPRESSURE: 179 -7231.59 -22.9406 49.4333 -78.1873 -7160.82 33.9762 34.9656 -9.63197 -7042.45 ENERGY: 179 105.1785 221.8245 675.3427 8.2065 -163712.7808 11006.3995 12.5598 0.0000 0.0000 -151683.2693 0.0000 -151683.2693 -151683.2693 0.0000 14395.2768 -7144.9544 431909.7779 14395.2768 -7144.9544 PRESSURE: 180 14231.9 -52.6811 209.935 -74.0795 14555.3 -80.8463 198.338 -75.7922 14487.6 GPRESSURE: 180 -7226.39 -28.3076 77.7713 -88.4367 -7201.63 31.1515 46.5971 -21.9101 -6999.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 235.8766 245.2317 675.5574 8.7069 -163909.9514 11109.5968 12.6001 0.0000 0.0000 -151622.3819 0.0000 -151622.3819 -151622.3819 0.0000 14424.9213 -7142.6359 431909.7779 14424.9213 -7142.6359 LINE MINIMIZER BRACKET: DX 0.000524264 0.000524264 DU -72.5318 60.8874 DUDX -264803 -11663.2 244050 PRESSURE: 181 14203.9 -48.3771 194.429 -69.7598 14558.7 -75.177 183.308 -69.6766 14433 GPRESSURE: 181 -7230.53 -23.3121 52.5059 -79.0543 -7164.72 33.8034 36.3709 -10.7582 -7038.11 ENERGY: 181 113.7849 223.4226 675.3496 8.2276 -163732.8010 11016.2958 12.5595 0.0000 0.0000 -151683.1608 0.0000 -151683.1608 -151683.1608 0.0000 14398.5330 -7144.4495 431909.7779 14398.5330 -7144.4495 LINE MINIMIZER BRACKET: DX 0.000524264 5.24264e-05 DU -72.5318 0.108471 DUDX -264803 -11663.2 13776.2 PRESSURE: 182 14201.7 -48.1935 193.27 -69.5749 14558.8 -74.8948 182.181 -69.3654 14429.4 GPRESSURE: 182 -7231.12 -23.0869 50.7405 -78.541 -7162.48 33.9098 35.5712 -10.1106 -7040.63 ENERGY: 182 108.7125 222.4823 675.3452 8.2147 -163721.3001 11010.5842 12.5595 0.0000 0.0000 -151683.4017 0.0000 -151683.4017 -151683.4017 0.0000 14396.6524 -7144.7465 431909.7779 14396.6524 -7144.7465 LINE MINIMIZER BRACKET: DX 2.22637e-05 3.01627e-05 DU -0.13239 0.240861 DUDX -11663.2 -870.99 13776.2 PRESSURE: 183 14201.9 -48.2184 193.391 -69.6008 14558.8 -74.9182 182.298 -69.3934 14429.8 GPRESSURE: 183 -7231.07 -23.1157 50.9244 -78.6051 -7162.72 33.904 35.6563 -10.1697 -7040.37 ENERGY: 183 109.2050 222.5738 675.3456 8.2159 -163722.4906 11011.1570 12.5595 0.0000 0.0000 -151683.4338 0.0000 -151683.4338 -151683.4338 0.0000 14396.8382 -7144.7201 431909.7779 14396.8382 -7144.7201 LINE MINIMIZER BRACKET: DX 3.01627e-06 2.71464e-05 DU -0.0320784 0.272939 DUDX -870.99 593.273 13776.2 PRESSURE: 184 14201.9 -48.2167 193.379 -69.5993 14558.8 -74.9086 182.286 -69.3847 14429.7 GPRESSURE: 184 -7231.06 -23.1127 50.9052 -78.5986 -7162.7 33.911 35.6513 -10.1598 -7040.39 ENERGY: 184 109.1556 222.5646 675.3456 8.2158 -163722.3531 11011.0973 12.5595 0.0000 0.0000 -151683.4147 0.0000 -151683.4147 -151683.4147 0.0000 14396.8217 -7144.7193 431909.7779 14396.8217 -7144.7193 LINE MINIMIZER BRACKET: DX 3.01627e-07 2.71464e-05 DU -0.0190337 0.272939 DUDX 447.131 593.273 13776.2 PRESSURE: 185 14201.9 -48.2185 193.391 -69.6007 14558.8 -74.918 182.298 -69.3929 14429.8 GPRESSURE: 185 -7231.07 -23.1157 50.9243 -78.6051 -7162.72 33.9043 35.6568 -10.1692 -7040.37 ENERGY: 185 109.2050 222.5738 675.3456 8.2159 -163722.4888 11011.1571 12.5595 0.0000 0.0000 -151683.4318 0.0000 -151683.4318 -151683.4318 0.0000 14396.8385 -7144.7198 431909.7779 14396.8385 -7144.7198 LINE MINIMIZER REDUCING GRADIENT FROM 419160 TO 419.16 PRESSURE: 186 14257.8 -78.2843 158.117 -99.8148 14666.9 -83.8897 146.677 -78.8744 14509.3 GPRESSURE: 186 -7208.61 -59.7219 12.4758 -115.319 -7079.42 21.6461 -7.62506 -24.739 -6987.96 ENERGY: 186 66.9317 209.6439 674.9256 7.2338 -163917.5992 11092.8296 12.4700 0.0000 0.0000 -151853.5646 0.0000 -151853.5646 -151853.5646 0.0000 14478.0057 -7091.9967 431909.7779 14478.0057 -7091.9967 PRESSURE: 187 14300.3 -111.866 118.015 -133.541 14769.2 -95.3898 106.227 -90.8887 14585 GPRESSURE: 187 -7199.77 -100.06 -30.4789 -155.592 -7001.97 7.31566 -55.2275 -41.5035 -6939.15 ENERGY: 187 115.7578 213.1410 674.9303 7.0211 -164107.4480 11180.7192 12.4771 0.0000 0.0000 -151903.4015 0.0000 -151903.4015 -151903.4015 0.0000 14551.4868 -7046.9625 431909.7779 14551.4868 -7046.9625 PRESSURE: 188 14329.7 -148.851 73.1198 -170.672 14866.1 -109.344 60.9852 -105.354 14656.9 GPRESSURE: 188 -7204.14 -144.033 -77.8751 -199.281 -6929.93 -9.01196 -107.093 -60.3968 -6893.63 ENERGY: 188 254.1434 234.0253 675.3577 7.5722 -164291.7984 11275.1752 12.5808 0.0000 0.0000 -151832.9439 0.0000 -151832.9439 -151832.9439 0.0000 14617.5810 -7009.2353 431909.7779 14617.5810 -7009.2353 LINE MINIMIZER BRACKET: DX 0.000549544 0.000549544 DU -49.8369 70.4576 DUDX -200227 18664.1 237521 PRESSURE: 189 14296.6 -108.359 122.242 -130.02 14759.2 -94.1241 110.49 -89.5708 14577.6 GPRESSURE: 189 -7200.08 -95.8663 -25.9831 -151.409 -7009.47 8.8488 -50.2653 -39.728 -6943.89 ENERGY: 189 106.8174 212.0256 674.9107 7.0079 -164088.7342 11171.6368 12.4721 0.0000 0.0000 -151903.8638 0.0000 -151903.8638 -151903.8638 0.0000 14544.4590 -7051.1454 431909.7779 14544.4590 -7051.1454 LINE MINIMIZER BRACKET: DX 0.00049459 5.49544e-05 DU -50.2991 0.462212 DUDX -200227 -3234.17 18664.1 PRESSURE: 190 14297.2 -108.825 121.662 -130.489 14760.6 -94.2956 109.904 -89.7493 14578.6 GPRESSURE: 190 -7200.01 -96.4296 -26.6014 -151.969 -7008.42 8.64013 -50.9512 -39.9721 -6943.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 108.0052 212.1700 674.9132 7.0093 -164091.2821 11172.8929 12.4727 0.0000 0.0000 -151903.8188 0.0000 -151903.8188 -151903.8188 0.0000 14545.4538 -7050.5442 431909.7779 14545.4538 -7050.5442 LINE MINIMIZER BRACKET: DX 0.00049459 7.63126e-06 DU -50.2991 0.0449496 DUDX -200227 -3234.17 -194.776 PRESSURE: 191 14296.6 -108.361 122.242 -130.02 14759.2 -94.124 110.491 -89.5698 14577.6 GPRESSURE: 191 -7200.08 -95.868 -25.983 -151.41 -7009.47 8.84881 -50.2641 -39.727 -6943.89 ENERGY: 191 106.8174 212.0256 674.9107 7.0079 -164088.7316 11171.6368 12.4721 0.0000 0.0000 -151903.8612 0.0000 -151903.8612 -151903.8612 0.0000 14544.4589 -7051.1456 431909.7779 14544.4589 -7051.1456 LINE MINIMIZER REDUCING GRADIENT FROM 334241 TO 334.241 PRESSURE: 192 14409.8 -53.074 158.131 -75.1574 14836.4 -67.3458 146.21 -63.3785 14647.9 GPRESSURE: 192 -7136.16 -32.7704 6.15934 -83.1096 -6989.87 39.9802 12.956 -5.65208 -6932.91 ENERGY: 192 77.1184 209.5585 673.9863 7.0762 -164401.8444 11295.2474 12.6897 0.0000 0.0000 -152126.1679 0.0000 -152126.1679 -152126.1679 0.0000 14631.3816 -7019.6495 431909.7779 14631.3816 -7019.6495 PRESSURE: 193 14509 -2.14888 187.146 -24.655 14906.1 -48.6701 175.059 -45.2898 14706.6 GPRESSURE: 193 -7090.05 25.0702 33.2476 -19.7767 -6977.92 65.3102 71.2056 22.2037 -6932.97 ENERGY: 193 194.6173 243.0519 673.9891 8.9654 -164703.7588 11432.8184 13.1252 0.0000 0.0000 -152137.1915 0.0000 -152137.1915 -152137.1915 0.0000 14707.2434 -7000.3128 431909.7779 14707.2434 -7000.3128 PRESSURE: 194 14594.6 44.5701 209.422 21.6419 14969.3 -38.0102 197.165 -35.218 14754.3 GPRESSURE: 194 -7061.1 77.4758 55.1703 38.3176 -6972.65 84.8597 124.381 43.8303 -6943.27 ENERGY: 194 461.6396 311.1400 674.9349 12.7231 -164993.8665 11585.5511 13.7786 0.0000 0.0000 -151934.0992 0.0000 -151934.0992 -151934.0992 0.0000 14772.7326 -6992.3388 431909.7779 14772.7326 -6992.3388 LINE MINIMIZER BRACKET: DX 0.000978533 0.000978533 DU -11.0236 203.092 DUDX -119802 97393.4 317348 PRESSURE: 195 14466.2 -24.4151 174.981 -46.7291 14875.8 -56.0439 162.969 -52.4011 14681.7 GPRESSURE: 195 -7108.55 -0.165125 21.716 -47.518 -6982.39 54.6785 45.7038 10.464 -6931.6 ENERGY: 195 123.5860 223.6724 673.8717 7.8904 -164569.7689 11369.3637 12.9031 0.0000 0.0000 -152158.4817 0.0000 -152158.4817 -152158.4817 0.0000 14674.5674 -7007.5134 431909.7779 14674.5674 -7007.5134 LINE MINIMIZER BRACKET: DX 0.000539992 0.000438541 DU -32.3138 21.2902 DUDX -119802 -355.065 97393.4 PRESSURE: 196 14470.6 -22.1546 176.268 -44.4902 14878.9 -55.2448 164.249 -51.6283 14684.3 GPRESSURE: 196 -7106.54 2.40061 22.9232 -44.7058 -6981.88 55.7858 48.3097 11.6781 -6931.67 ENERGY: 196 129.3414 225.2922 673.8749 7.9811 -164583.2914 11375.5722 12.9233 0.0000 0.0000 -152158.3062 0.0000 -152158.3062 -152158.3062 0.0000 14677.9183 -7006.6999 431909.7779 14677.9183 -7006.6999 LINE MINIMIZER BRACKET: DX 0.000539992 4.38541e-05 DU -32.3138 0.175493 DUDX -119802 -355.065 9388.74 PRESSURE: 197 14466.7 -24.1887 175.121 -46.508 14876.1 -55.9655 163.111 -52.3269 14682 GPRESSURE: 197 -7108.35 0.0905764 21.8522 -47.2409 -6982.35 54.793 45.983 10.58 -6931.62 ENERGY: 197 124.1481 223.8312 673.8719 7.8993 -164571.1462 11369.9815 12.9051 0.0000 0.0000 -152158.5091 0.0000 -152158.5091 -152158.5091 0.0000 14674.8969 -7007.4372 431909.7779 14674.8969 -7007.4372 LINE MINIMIZER BRACKET: DX 4.38541e-06 3.94687e-05 DU -0.0274321 0.202925 DUDX -355.065 619.184 9388.74 PRESSURE: 198 14466.6 -24.2103 175.106 -46.5269 14876 -55.9847 163.094 -52.3449 14681.9 GPRESSURE: 198 -7108.37 0.0646311 21.8397 -47.2668 -6982.34 54.7695 45.9538 10.562 -6931.63 ENERGY: 198 124.0917 223.8153 673.8719 7.8984 -164571.0202 11369.9184 12.9049 0.0000 0.0000 -152158.5195 0.0000 -152158.5195 -152158.5195 0.0000 14674.8591 -7007.4488 431909.7779 14674.8591 -7007.4488 LINE MINIMIZER BRACKET: DX 3.94687e-06 4.38541e-07 DU -0.0378146 0.0103825 DUDX -355.065 521.814 619.184 PRESSURE: 199 14466.6 -24.2261 175.094 -46.5433 14876 -55.983 163.083 -52.3405 14681.9 GPRESSURE: 199 -7108.39 0.0459876 21.8277 -47.2867 -6982.34 54.7707 45.9302 10.5571 -6931.62 ENERGY: 199 124.0410 223.8010 673.8719 7.8976 -164570.8677 11369.8637 12.9047 0.0000 0.0000 -152158.4878 0.0000 -152158.4878 -152158.4878 0.0000 14674.8379 -7007.4477 431909.7779 14674.8379 -7007.4477 LDB: ============= START OF LOAD BALANCING ============== 31.4148 LDB: ============== END OF LOAD BALANCING =============== 31.4148 LDB: =============== DONE WITH MIGRATION ================ 31.4151 LINE MINIMIZER BRACKET: DX 3.94687e-07 4.38541e-07 DU -0.0317239 0.0103825 DUDX 434.091 521.814 619.184 PRESSURE: 200 14466.6 -24.2093 175.106 -46.5276 14876 -55.9852 163.094 -52.3438 14681.9 GPRESSURE: 200 -7108.37 0.0657213 21.8403 -47.2676 -6982.34 54.7688 45.954 10.5631 -6931.63 Info: Benchmark time: 1 CPUs 0.0419278 s/step 0.242638 days/ns 158.406 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 124.0917 223.8153 673.8719 7.8984 -164571.0109 11369.9181 12.9049 0.0000 0.0000 -152158.5105 0.0000 -152158.5105 -152158.5105 0.0000 14674.8592 -7007.4488 431909.7779 14674.8592 -7007.4488 LINE MINIMIZER REDUCING GRADIENT FROM 438173 TO 438.173 PRESSURE: 201 14567 -51.8419 151.119 -74.4467 15007.5 -65.9322 138.692 -63.1257 14817.5 GPRESSURE: 201 -7077.45 -37.2019 4.31159 -89.9935 -6915.01 33.481 0.136467 -10.0034 -6846.82 ENERGY: 201 72.0265 215.7091 672.6109 9.0327 -164953.1688 11530.9234 13.0668 0.0000 0.0000 -152439.7994 0.0000 -152439.7994 -152439.7994 0.0000 14797.3458 -6946.4239 431909.7779 14797.3458 -6946.4239 PRESSURE: 202 14661.4 -83.7856 121.073 -106.681 15141 -82.7285 108.23 -80.7571 14949.2 GPRESSURE: 202 -7054.06 -79.2566 -17.4737 -137.522 -6845.17 7.24476 -49.8019 -35.9862 -6764.39 ENERGY: 202 142.8090 239.9151 672.2081 11.7494 -165318.4085 11713.4667 13.4359 0.0000 0.0000 -152524.8243 0.0000 -152524.8243 -152524.8243 0.0000 14917.2159 -6887.8712 431909.7779 14917.2159 -6887.8712 PRESSURE: 203 14751.3 -119.92 85.1767 -143.104 15278.4 -106.232 71.9188 -105.096 15078.5 GPRESSURE: 203 -7036.39 -125.717 -43.1503 -189.455 -6770.45 -23.6755 -103.465 -67.1954 -6682.99 ENERGY: 203 335.3485 297.1362 672.6079 16.0368 -165665.6482 11919.8114 14.0122 0.0000 0.0000 -152410.6953 0.0000 -152410.6953 -152410.6953 0.0000 15036.0662 -6829.9446 431909.7779 15036.0662 -6829.9446 LINE MINIMIZER BRACKET: DX 0.000864239 0.000864239 DU -85.0248 114.129 DUDX -212642 15830.5 247808 PRESSURE: 204 14652.2 -80.3937 124.35 -103.26 15127.5 -80.7537 111.551 -78.6966 14936.2 GPRESSURE: 204 -7056.11 -74.8436 -15.1384 -132.524 -6852.29 10.0818 -44.5743 -33.1673 -6772.57 ENERGY: 204 130.2277 236.0109 672.2116 11.4067 -165282.5915 11694.1856 13.3897 0.0000 0.0000 -152525.1592 0.0000 -152525.1592 -152525.1592 0.0000 14905.3088 -6893.6574 431909.7779 14905.3088 -6893.6574 LINE MINIMIZER BRACKET: DX 0.000777815 8.64239e-05 DU -85.3598 0.334977 DUDX -212642 -7247.45 15830.5 PRESSURE: 205 14655.2 -81.4906 123.285 -104.366 15131.9 -81.3822 110.472 -79.3562 14940.4 GPRESSURE: 205 -7055.43 -76.2772 -15.9084 -134.129 -6849.99 9.1728 -46.2562 -34.0764 -6769.9 ENERGY: 205 134.1911 237.2427 672.2097 11.5165 -165294.2759 11700.4386 13.4045 0.0000 0.0000 -152525.2728 0.0000 -152525.2728 -152525.2728 0.0000 14909.1865 -6891.7738 431909.7779 14909.1865 -6891.7738 LINE MINIMIZER BRACKET: DX 2.81547e-05 5.82692e-05 DU -0.113575 0.448552 DUDX -7247.45 240.781 15830.5 LINE MINIMIZER REDUCING GRADIENT FROM 552668 TO 552.668 PRESSURE: 206 14799.5 -78.3146 150.441 -101.301 15250.9 -56.1874 137.313 -54.926 15044.7 GPRESSURE: 206 -6935.11 -72.9729 8.15822 -127.06 -6766.01 33.7564 -6.48817 -6.22528 -6701.89 ENERGY: 206 76.5002 220.2212 671.4574 9.4812 -165592.4017 11847.6685 13.4606 0.0000 0.0000 -152753.6126 0.0000 -152753.6126 -152753.6126 0.0000 15031.7206 -6801.0057 431909.7779 15031.7206 -6801.0057 PRESSURE: 207 14935.5 -79.9779 173.413 -103.076 15370.9 -34.2242 159.972 -33.7275 15147.4 GPRESSURE: 207 -6822.37 -74.4976 28.6314 -124.774 -6680.05 55.8307 29.6956 18.8351 -6634.08 ENERGY: 207 111.1974 219.9918 671.2003 8.2942 -165879.1326 12008.2445 13.6189 0.0000 0.0000 -152846.5856 0.0000 -152846.5856 -152846.5856 0.0000 15151.2804 -6712.1665 431909.7779 15151.2804 -6712.1665 PRESSURE: 208 15063.9 -86.5909 192.111 -109.799 15492.7 -15.5071 178.358 -15.7758 15249.1 GPRESSURE: 208 -6716.35 -80.8842 45.4185 -127.351 -6591.1 75.3931 62.1913 41.1068 -6565.7 ENERGY: 208 238.8637 236.0213 671.4429 7.9401 -166154.0940 12183.3120 13.8793 0.0000 0.0000 -152802.6347 0.0000 -152802.6347 -152802.6347 0.0000 15268.5688 -6624.3846 431909.7779 15268.5688 -6624.3846 LINE MINIMIZER BRACKET: DX 0.000534483 0.000534483 DU -92.973 43.951 DUDX -301256 -46609.7 211434 PRESSURE: 209 14959.3 -80.7957 177.105 -103.913 15392.8 -30.5825 163.607 -30.2254 15165.9 GPRESSURE: 209 -6802.74 -75.2847 31.9324 -124.86 -6664.23 59.5781 35.8513 23.0785 -6621.77 ENERGY: 209 127.3897 221.6981 671.2075 8.1687 -165929.7792 12038.8011 13.6584 0.0000 0.0000 -152848.8558 0.0000 -152848.8558 -152848.8558 0.0000 15172.6334 -6696.2468 431909.7779 15172.6334 -6696.2468 LINE MINIMIZER BRACKET: DX 9.66782e-05 0.000437805 DU -2.27013 46.2211 DUDX -46609.7 -219.998 211434 LINE MINIMIZER REDUCING GRADIENT FROM 473750 TO 473.75 PRESSURE: 210 15011.7 -69.1232 163.58 -92.3721 15457.9 -22.4686 149.991 -22.761 15207.8 GPRESSURE: 210 -6782.73 -61.1051 7.39153 -106.131 -6623.78 67.9283 22.4711 33.8932 -6608.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 74.3139 211.3128 670.5928 7.3914 -166174.3029 12169.3109 13.8212 0.0000 0.0000 -153027.5599 0.0000 -153027.5599 -153027.5599 0.0000 15225.8143 -6671.5940 431909.7779 15225.8143 -6671.5940 PRESSURE: 211 15052.3 -61.6996 144.724 -85.0781 15521.5 -16.9508 131.042 -17.8883 15248.2 GPRESSURE: 211 -6774.13 -51.0907 -21.7993 -91.621 -6584.44 74.1878 4.37677 42.5929 -6595.53 ENERGY: 211 105.3660 216.4564 670.6260 8.0118 -166411.0435 12308.9753 14.0731 0.0000 0.0000 -153087.5350 0.0000 -153087.5350 -153087.5350 0.0000 15273.9798 -6651.3674 431909.7779 15273.9798 -6651.3674 PRESSURE: 212 15081.7 -58.467 120.772 -81.9778 15584 -14.017 106.994 -15.606 15287.2 GPRESSURE: 212 -6776.27 -45.1984 -55.4361 -81.2896 -6545.6 78.3697 -18.1739 49.1792 -6583.07 ENERGY: 212 219.3332 238.0494 671.2997 10.0827 -166639.7753 12458.4234 14.4141 0.0000 0.0000 -153028.1728 0.0000 -153028.1728 -153028.1728 0.0000 15317.6240 -6634.9826 431909.7779 15317.6240 -6634.9826 LINE MINIMIZER BRACKET: DX 0.000502004 0.000502004 DU -59.975 59.3621 DUDX -238044 -986.638 237491 PRESSURE: 213 15055.7 -61.1782 142.564 -84.5716 15527.8 -16.534 128.867 -17.5386 15252.1 GPRESSURE: 213 -6773.9 -50.3046 -24.9608 -90.3891 -6580.55 74.7092 2.33181 43.3468 -6594.29 ENERGY: 213 113.0524 217.8588 670.6649 8.1526 -166434.3312 12323.4711 14.1032 0.0000 0.0000 -153087.0283 0.0000 -153087.0283 -153087.0283 0.0000 15278.5252 -6649.5827 431909.7779 15278.5252 -6649.5827 LINE MINIMIZER BRACKET: DX 0.000502004 5.02004e-05 DU -59.975 0.506658 DUDX -238044 -986.638 22780.6 PRESSURE: 214 15052.6 -61.6394 144.523 -85.0172 15522.1 -16.9132 130.839 -17.8618 15248.6 GPRESSURE: 214 -6774.11 -51.0045 -22.1049 -91.4834 -6584.05 74.2344 4.1937 42.6598 -6595.41 ENERGY: 214 106.0971 216.5888 670.6296 8.0252 -166413.3766 12310.4223 14.0761 0.0000 0.0000 -153087.5376 0.0000 -153087.5376 -153087.5376 0.0000 15274.4316 -6651.1924 431909.7779 15274.4316 -6651.1924 LINE MINIMIZER BRACKET: DX 5.02004e-06 4.51803e-05 DU -0.00258837 0.509246 DUDX -986.638 1375.61 22780.6 PRESSURE: 215 15052.5 -61.6551 144.6 -85.0332 15521.9 -16.917 130.914 -17.8618 15248.4 GPRESSURE: 215 -6774.13 -51.0335 -21.9921 -91.5261 -6584.18 74.2277 4.26252 42.6428 -6595.46 ENERGY: 215 105.8302 216.5403 670.6283 8.0203 -166412.5369 12309.8914 14.0750 0.0000 0.0000 -153087.5515 0.0000 -153087.5515 -153087.5515 0.0000 15274.2660 -6651.2586 431909.7779 15274.2660 -6651.2586 LINE MINIMIZER BRACKET: DX 3.19433e-06 1.82571e-06 DU -0.0165315 0.0139431 DUDX -986.638 510.746 1375.61 PRESSURE: 216 15052.5 -61.6626 144.607 -85.0426 15521.8 -16.9165 130.921 -17.8597 15248.4 GPRESSURE: 216 -6774.12 -51.0401 -21.9772 -91.5399 -6584.21 74.233 4.26837 42.6451 -6595.46 ENERGY: 216 105.7836 216.5318 670.6281 8.0194 -166412.3617 12309.8040 14.0748 0.0000 0.0000 -153087.5201 0.0000 -153087.5201 -153087.5201 0.0000 15274.2432 -6651.2638 431909.7779 15274.2432 -6651.2638 LINE MINIMIZER BRACKET: DX 3.19433e-07 1.82571e-06 DU -0.0314158 0.0139431 DUDX 359.889 510.746 1375.61 PRESSURE: 217 15052.5 -61.6554 144.6 -85.0335 15521.9 -16.917 130.914 -17.862 15248.4 GPRESSURE: 217 -6774.13 -51.0338 -21.9921 -91.5264 -6584.18 74.2276 4.26244 42.6427 -6595.46 ENERGY: 217 105.8302 216.5403 670.6283 8.0203 -166412.5396 12309.8914 14.0750 0.0000 0.0000 -153087.5541 0.0000 -153087.5541 -153087.5541 0.0000 15274.2660 -6651.2587 431909.7779 15274.2660 -6651.2587 LINE MINIMIZER REDUCING GRADIENT FROM 350820 TO 350.82 PRESSURE: 218 15181.7 -69.9721 149.472 -93.7089 15631 -19.57 135.901 -21.3472 15404.7 GPRESSURE: 218 -6691.6 -62.362 -2.69473 -119.909 -6510.29 70.5035 -20.1702 34.2655 -6462.5 ENERGY: 218 73.1711 214.3628 670.3695 8.8994 -166761.2531 12484.3741 14.4126 0.0000 0.0000 -153295.6637 0.0000 -153295.6637 -153295.6637 0.0000 15405.7897 -6554.7978 431909.7779 15405.7897 -6554.7978 PRESSURE: 219 15297.1 -85.8961 148.446 -109.988 15737.7 -29.952 134.987 -32.562 15548 GPRESSURE: 219 -6625.65 -81.6378 13.1599 -156.25 -6438.81 61.6026 -48.2468 20.5458 -6341.98 ENERGY: 219 199.0164 250.3513 671.1043 11.1737 -167093.5446 12676.8284 14.9989 0.0000 0.0000 -153270.0716 0.0000 -153270.0716 -153270.0716 0.0000 15527.6287 -6468.8103 431909.7779 15527.6287 -6468.8103 LINE MINIMIZER BRACKET: DX 0.000924066 0.000924066 DU -208.11 25.5922 DUDX -350820 -99305.7 154995 PRESSURE: 220 15228.4 -75.2665 149.786 -99.1428 15673 -22.7264 136.257 -24.8299 15462.3 GPRESSURE: 220 -6663.9 -68.9387 3.90244 -133.146 -6482.12 67.6241 -30.7122 29.5162 -6413.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 103.3316 223.9927 670.5464 9.6233 -166893.1301 12557.4351 14.6122 0.0000 0.0000 -153313.5889 0.0000 -153313.5889 -153313.5889 0.0000 15454.5546 -6519.9638 431909.7779 15454.5546 -6519.9638 LINE MINIMIZER BRACKET: DX 0.000361277 0.000562789 DU -17.9251 43.5173 DUDX -99305.7 -245.421 154995 LINE MINIMIZER REDUCING GRADIENT FROM 367122 TO 367.122 PRESSURE: 221 15405.2 -73.0192 159.34 -96.9283 15858.8 2.31271 146.278 -1.10752 15619.9 GPRESSURE: 221 -6558 -68.5339 7.92488 -121.52 -6372.79 85.8797 5.79223 67.4211 -6342.33 ENERGY: 221 77.3424 210.9747 669.4979 8.1481 -167379.6923 12791.0942 14.8189 0.0000 0.0000 -153607.8162 0.0000 -153607.8162 -153607.8162 0.0000 15627.9884 -6424.3736 431909.7779 15627.9884 -6424.3736 PRESSURE: 222 15581.5 -74.7132 167.362 -98.6576 16050.7 23.1771 154.763 18.4394 15773.4 GPRESSURE: 222 -6453.42 -72.6632 12.4952 -114.951 -6255.02 102.185 42.2394 103.219 -6271.09 ENERGY: 222 206.6271 243.1350 670.0765 10.2020 -167832.4231 13058.3970 15.3427 0.0000 0.0000 -153628.6428 0.0000 -153628.6428 -153628.6428 0.0000 15801.8782 -6326.5088 431909.7779 15801.8782 -6326.5088 PRESSURE: 223 15759.6 -80.4568 173.71 -104.433 16252.2 40.9098 161.575 34.856 15925.3 GPRESSURE: 223 -6346.97 -81.7691 17.0139 -113.894 -6124.95 117.34 78.0739 137.802 -6196.98 ENERGY: 223 486.1880 323.5100 672.3326 15.9759 -168249.5498 13362.9986 16.1836 0.0000 0.0000 -153372.3611 0.0000 -153372.3611 -153372.3611 0.0000 15979.0560 -6222.9678 431909.7779 15979.0560 -6222.9678 LINE MINIMIZER BRACKET: DX 0.0011713 0.0011713 DU -20.8267 256.282 DUDX -135032 99529.1 337733 PRESSURE: 224 15506.6 -73.469 164.171 -97.3986 15968.4 14.7946 151.374 10.6151 15708.6 GPRESSURE: 224 -6497.78 -70.3389 10.5321 -117.015 -6306.2 95.4656 26.8315 88.1898 -6301.5 ENERGY: 224 133.0990 223.7752 669.6261 8.8878 -167644.6057 12940.7199 15.0818 0.0000 0.0000 -153653.4160 0.0000 -153653.4160 -153653.4160 0.0000 15727.9067 -6368.4935 431909.7779 15727.9067 -6368.4935 LINE MINIMIZER BRACKET: DX 0.000674416 0.00049688 DU -45.5999 24.7732 DUDX -135032 -514.459 99529.1 PRESSURE: 225 15514.1 -73.5621 164.501 -97.4936 15976.6 15.6682 151.723 11.4338 15715.2 GPRESSURE: 225 -6493.37 -70.5339 10.7233 -116.762 -6301.19 96.1552 28.3726 89.7064 -6298.45 ENERGY: 225 139.2203 225.3249 669.6574 8.9895 -167663.6838 12952.1939 15.1053 0.0000 0.0000 -153653.1926 0.0000 -153653.1926 -153653.1926 0.0000 15735.2782 -6364.3391 431909.7779 15735.2782 -6364.3391 LINE MINIMIZER BRACKET: DX 0.000674416 4.9688e-05 DU -45.5999 0.223416 DUDX -135032 -514.459 9447.6 PRESSURE: 226 15507.4 -73.4754 164.208 -97.4028 15969.2 14.8938 151.414 10.709 15709.3 GPRESSURE: 226 -6497.34 -70.3505 10.556 -116.986 -6305.72 95.55 26.9931 88.3522 -6301.2 ENERGY: 226 133.6987 223.9264 669.6291 8.8976 -167646.5479 12941.8655 15.0841 0.0000 0.0000 -153653.4465 0.0000 -153653.4465 -153653.4465 0.0000 15728.6341 -6368.0875 431909.7779 15728.6341 -6368.0875 LINE MINIMIZER BRACKET: DX 4.9688e-06 4.47192e-05 DU -0.0304404 0.253857 DUDX -514.459 481.603 9447.6 PRESSURE: 227 15507.3 -73.4826 164.201 -97.4116 15969.2 14.8767 151.406 10.6951 15709.2 GPRESSURE: 227 -6497.39 -70.3614 10.5533 -116.999 -6305.76 95.5341 26.9703 88.3338 -6301.22 ENERGY: 227 133.6386 223.9112 669.6288 8.8967 -167646.3452 12941.7507 15.0838 0.0000 0.0000 -153653.4354 0.0000 -153653.4354 -153653.4354 0.0000 15728.5663 -6368.1240 431909.7779 15728.5663 -6368.1240 LINE MINIMIZER BRACKET: DX 4.9688e-07 4.47192e-05 DU -0.0111197 0.253857 DUDX 381.429 481.603 9447.6 PRESSURE: 228 15507.4 -73.4755 164.208 -97.4024 15969.2 14.8933 151.414 10.7089 15709.3 GPRESSURE: 228 -6497.34 -70.3507 10.5558 -116.986 -6305.72 95.5495 26.9933 88.3522 -6301.2 ENERGY: 228 133.6987 223.9264 669.6291 8.8976 -167646.5475 12941.8656 15.0841 0.0000 0.0000 -153653.4460 0.0000 -153653.4460 -153653.4460 0.0000 15728.6339 -6368.0877 431909.7779 15728.6339 -6368.0877 LINE MINIMIZER REDUCING GRADIENT FROM 465845 TO 465.845 PRESSURE: 229 15708.2 -67.1591 161.438 -91.3377 16178.4 22.8605 149.004 17.6294 15900.7 GPRESSURE: 229 -6350.49 -63.7932 13.553 -122.053 -6141.08 102.814 18.5791 95.325 -6156.39 ENERGY: 229 84.9516 216.3061 669.6214 8.5988 -168056.6158 13164.3774 15.6043 0.0000 0.0000 -153897.1563 0.0000 -153897.1563 -153897.1563 0.0000 15929.0917 -6215.9867 431909.7779 15929.0917 -6215.9867 PRESSURE: 230 15897.3 -64.4666 155.029 -88.8999 16385 28.4523 142.957 22.172 16095.3 GPRESSURE: 230 -6212.74 -60.4199 14.1893 -130.949 -5976.08 108.338 7.5454 100.642 -6005.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 216.9027 244.2529 670.4179 9.5605 -168436.8450 13415.9659 16.3782 0.0000 0.0000 -153863.3668 0.0000 -153863.3668 -153863.3668 0.0000 16125.8928 -6064.6456 431909.7779 16125.8928 -6064.6456 LINE MINIMIZER BRACKET: DX 0.000817799 0.000817799 DU -243.71 33.7894 DUDX -465845 -129403 213036 PRESSURE: 231 15781.2 -65.6959 159.456 -89.9721 16256.8 25.225 147.161 19.5949 15973.9 GPRESSURE: 231 -6297.32 -62.1366 14.088 -124.95 -6078.81 105.084 14.7266 97.4953 -6099.94 ENERGY: 231 113.6001 222.7900 669.8304 8.8219 -168204.2912 13256.1130 15.8677 0.0000 0.0000 -153917.2681 0.0000 -153917.2681 -153917.2681 0.0000 16003.9765 -6158.6901 431909.7779 16003.9765 -6158.6901 LINE MINIMIZER BRACKET: DX 0.000309939 0.000507861 DU -20.1119 53.9013 DUDX -129403 -442.537 213036 LINE MINIMIZER REDUCING GRADIENT FROM 384826 TO 384.826 PRESSURE: 232 15827.4 -56.3837 155.882 -81.0017 16272 36.478 144.099 30.2142 16057.9 GPRESSURE: 232 -6304.71 -51.1383 16.5392 -117.524 -6123.86 109.406 1.51069 112.148 -6058.25 ENERGY: 232 76.2845 222.2894 669.3466 8.4707 -168529.2716 13434.2593 16.2413 0.0000 0.0000 -154102.3798 0.0000 -154102.3798 -154102.3798 0.0000 16052.4213 -6162.2734 431909.7779 16052.4213 -6162.2734 PRESSURE: 233 15858.2 -49.049 150.417 -74.0099 16280.2 46.071 139.152 39.1729 16137.7 GPRESSURE: 233 -6326.08 -42.1682 18.3846 -112.236 -6174.58 112.564 -12.3083 125.639 -6018.6 ENERGY: 233 205.3675 252.1301 669.5871 9.4313 -168833.5498 13630.7021 16.8448 0.0000 0.0000 -154049.4870 0.0000 -154049.4870 -154049.4870 0.0000 16092.0482 -6173.0859 431909.7779 16092.0482 -6173.0859 LINE MINIMIZER BRACKET: DX 0.000788693 0.000788693 DU -185.112 52.8928 DUDX -384826 -84347.8 218773 PRESSURE: 234 15837.5 -54.1386 154.558 -78.853 16275 39.3229 142.919 32.8799 16080.5 GPRESSURE: 234 -6309.3 -48.4403 17.1186 -115.827 -6137.45 110.414 -2.26808 116.018 -6047.07 ENERGY: 234 95.5787 227.4917 669.3424 8.6005 -168616.1037 13487.0788 16.3863 0.0000 0.0000 -154111.6254 0.0000 -154111.6254 -154111.6254 0.0000 16064.3054 -6164.6040 431909.7779 16064.3054 -6164.6040 LINE MINIMIZER BRACKET: DX 0.000219681 0.000569012 DU -9.24561 62.1384 DUDX -84347.8 -215.021 218773 LINE MINIMIZER REDUCING GRADIENT FROM 313812 TO 313.812 PRESSURE: 235 16113.3 -66.0728 145.196 -91.145 16581.9 51.3185 135.069 44.0666 16273.7 GPRESSURE: 235 -6069.63 -54.1745 2.27417 -106.621 -5863.58 118.52 8.15147 147.453 -5909.73 ENERGY: 235 130.3338 223.2020 669.0338 8.6792 -169140.0172 13759.4980 17.0363 0.0000 0.0000 -154332.2340 0.0000 -154332.2340 -154332.2340 0.0000 16322.9468 -5947.6510 431909.7779 16322.9468 -5947.6510 PRESSURE: 236 16380 -86.1637 138.34 -111.594 16871.8 60.819 129.724 52.7548 16451.4 GPRESSURE: 236 -5838.97 -69.6115 -7.16627 -107.709 -5602.97 128.449 24.7578 179.806 -5782.16 ENERGY: 236 503.2938 317.4937 671.6473 13.8907 -169598.3889 14082.5610 18.3348 0.0000 0.0000 -153991.1675 0.0000 -153991.1675 -153991.1675 0.0000 16567.7132 -5741.3671 431909.7779 16567.7132 -5741.3671 LINE MINIMIZER BRACKET: DX 0.00159746 0.00159746 DU -220.609 341.066 DUDX -313812 37640.6 389686 PRESSURE: 237 16084.2 -64.4007 146.056 -89.4366 16549.9 50.1707 135.766 43.0051 16253.8 GPRESSURE: 237 -6094.77 -53.1359 3.58819 -107.087 -5892.24 117.568 6.68029 144.036 -5923.91 ENERGY: 237 110.2915 218.9919 668.9264 8.4149 -169087.0409 13727.9728 16.9357 0.0000 0.0000 -154335.5077 0.0000 -154335.5077 -154335.5077 0.0000 16295.9653 -5970.3077 431909.7779 16295.9653 -5970.3077 LINE MINIMIZER BRACKET: DX 0.00142638 0.000171074 DU -223.882 3.27377 DUDX -313812 -147.806 37640.6 LINE MINIMIZER REDUCING GRADIENT FROM 339079 TO 339.079 PRESSURE: 238 16176.9 -59.8958 136.944 -85.1044 16611.2 45.3146 128.411 37.4352 16405 GPRESSURE: 238 -6076.22 -45.5144 -1.61533 -103.56 -5910.75 111.665 -8.33261 135.488 -5833.86 ENERGY: 238 96.8467 230.9508 669.2984 10.3319 -169609.0772 13989.4307 17.6322 0.0000 0.0000 -154594.5864 0.0000 -154594.5864 -154594.5864 0.0000 16397.6684 -5940.2764 431909.7779 16397.6684 -5940.2764 PRESSURE: 239 16278.2 -57.9249 123.995 -83.3038 16668 33.7873 117.222 25.2 16554 GPRESSURE: 239 -6048.87 -40.7709 -7.74844 -103.137 -5927.7 103.247 -23.5039 123.576 -5739.64 ENERGY: 239 345.4462 324.2553 671.4719 15.5880 -170061.4663 14306.5803 18.8801 0.0000 0.0000 -154379.2445 0.0000 -154379.2445 -154379.2445 0.0000 16500.0457 -5905.4035 431909.7779 16500.0457 -5905.4035 LINE MINIMIZER BRACKET: DX 0.00145841 0.00145841 DU -259.079 215.342 DUDX -339079 -15787.2 311946 PRESSURE: 240 16186.6 -59.6219 135.803 -84.8434 16617 44.4559 127.446 36.5067 16419.9 GPRESSURE: 240 -6073.92 -44.9752 -2.19455 -103.374 -5912.6 110.909 -9.87593 134.442 -5824.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 109.9220 236.5749 669.4343 10.7014 -169657.5822 14018.5968 17.7322 0.0000 0.0000 -154594.6207 0.0000 -154594.6207 -154594.6207 0.0000 16407.8292 -5937.0704 431909.7779 16407.8292 -5937.0704 LINE MINIMIZER BRACKET: DX 0.000145841 0.00131257 DU -0.0342598 215.376 DUDX -15787.2 16637.9 311946 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 385922 TO 385.922 PRESSURE: 241 16272.9 -57.6593 146.539 -82.6088 16724.7 41.533 138.233 33.5701 16443.9 GPRESSURE: 241 -5989.11 -50.5819 7.00246 -97.5663 -5796.94 98.3963 13.1091 137.684 -5813.31 ENERGY: 241 106.4741 220.5322 668.2018 8.1043 -169677.3601 13992.0710 17.7998 0.0000 0.0000 -154664.1769 0.0000 -154664.1769 -154664.1769 0.0000 16480.4953 -5866.4548 431909.7779 16480.4953 -5866.4548 PRESSURE: 242 16328.3 -54.8069 154.293 -79.4837 16772.2 27.2976 146.03 19.3204 16432.1 GPRESSURE: 242 -5948.04 -56.7603 15.6717 -91.7571 -5746.94 79.0646 35.3775 133.985 -5842.01 ENERGY: 242 432.1789 283.5579 668.2753 7.8555 -169695.8382 13969.9851 18.4032 0.0000 0.0000 -154315.5823 0.0000 -154315.5823 -154315.5823 0.0000 16510.8573 -5845.6669 431909.7779 16510.8573 -5845.6669 LINE MINIMIZER BRACKET: DX 0.000722571 0.000722571 DU -69.5562 348.595 DUDX -385922 193271 771120 PRESSURE: 243 16247.5 -58.4132 143.313 -83.454 16695.4 43.7536 134.989 35.7954 16439.9 GPRESSURE: 243 -6012.52 -48.6498 3.98073 -99.5393 -5828.31 103.34 5.48202 137.359 -5812.62 ENERGY: 243 71.1485 216.9636 668.4710 8.6981 -169670.8773 14000.4216 17.7177 0.0000 0.0000 -154687.4567 0.0000 -154687.4567 -154687.4567 0.0000 16460.9404 -5884.4813 431909.7779 16460.9404 -5884.4813 LINE MINIMIZER BRACKET: DX 0.000481404 0.000241168 DU -92.836 23.2798 DUDX -385922 -35.8561 193271 LINE MINIMIZER REDUCING GRADIENT FROM 99772.9 TO 99.7729 PRESSURE: 244 16157.3 -62.0687 165.47 -86.121 16581.1 50.6221 157.552 42.6968 16384.4 GPRESSURE: 244 -6158.64 -70.0167 23.9827 -107.692 -5997.53 115.128 32.2828 140.114 -5920.31 ENERGY: 244 149.3989 236.4546 670.0953 10.8163 -169782.6432 13911.6989 17.7935 0.0000 0.0000 -154786.3857 0.0000 -154786.3857 -154786.3857 0.0000 16374.3100 -6025.4926 431909.7779 16374.3100 -6025.4926 PRESSURE: 245 16048.4 -62.3124 195.598 -85.3736 16453 56.9971 188.09 49.1059 16312.1 GPRESSURE: 245 -6327.88 -88.3985 53.697 -112.802 -6188.34 128.564 68.2284 144.347 -6048.42 ENERGY: 245 447.1127 333.1147 677.1064 28.4484 -169879.0987 13850.5929 18.3191 0.0000 0.0000 -154524.4046 0.0000 -154524.4046 -154524.4046 0.0000 16271.1350 -6188.2128 431909.7779 16271.1350 -6188.2128 LINE MINIMIZER BRACKET: DX 0.00279636 0.00279636 DU -98.929 261.981 DUDX -99772.9 29013.8 157891 PRESSURE: 246 16179.2 -61.5799 159.735 -85.8514 16608.1 49.1281 151.728 41.1984 16398.4 GPRESSURE: 246 -6123.7 -65.4963 18.5883 -106.19 -5957.5 112.327 25.4052 139.388 -5894.27 ENERGY: 246 112.5262 225.4096 669.2534 9.0506 -169758.7958 13929.2384 17.7372 0.0000 0.0000 -154795.5806 0.0000 -154795.5806 -154795.5806 0.0000 16395.2336 -5991.8228 431909.7779 16395.2336 -5991.8228 LINE MINIMIZER BRACKET: DX 0.00216636 0.000629998 DU -108.124 9.19489 DUDX -99772.9 -40.876 29013.8 LINE MINIMIZER REDUCING GRADIENT FROM 324829 TO 324.829 PRESSURE: 247 16170 -72.8901 145.236 -96.6227 16641.5 34.0986 137.581 26.3528 16381 GPRESSURE: 247 -6135.52 -77.3524 5.25627 -117.109 -5917.49 105.383 2.67638 112.238 -5915.06 ENERGY: 247 89.4194 220.4788 669.4778 9.4539 -169831.0699 13875.7517 17.6593 0.0000 0.0000 -154948.8290 0.0000 -154948.8290 -154948.8290 0.0000 16397.5130 -5989.3556 431909.7779 16397.5130 -5989.3556 PRESSURE: 248 16141 -80.7794 132.461 -103.97 16648.3 13.904 125.159 6.33891 16348.3 GPRESSURE: 248 -6171.53 -86.0488 -4.32947 -124.819 -5906.56 94.9502 -16.6673 81.7064 -5953.34 ENERGY: 248 280.6983 263.3895 670.4751 10.9283 -169895.7848 13834.0931 17.9168 0.0000 0.0000 -154818.2836 0.0000 -154818.2836 -154818.2836 0.0000 16379.1740 -6010.4759 431909.7779 16379.1740 -6010.4759 LINE MINIMIZER BRACKET: DX 0.00090935 0.00090935 DU -153.248 130.545 DUDX -324829 -12420.3 299321 PRESSURE: 249 16167.9 -73.8387 143.867 -97.5191 16643.4 32.3131 136.248 24.582 16378.5 GPRESSURE: 249 -6138.03 -78.3712 4.11183 -118.032 -5915.09 104.496 0.57968 109.34 -5918.1 ENERGY: 249 98.8884 222.6272 669.5428 9.5545 -169837.8866 13871.0530 17.6699 0.0000 0.0000 -154948.5508 0.0000 -154948.5508 -154948.5508 0.0000 16396.6033 -5990.4074 431909.7779 16396.6033 -5990.4074 LINE MINIMIZER BRACKET: DX 0.00090935 9.0935e-05 DU -153.248 0.278188 DUDX -324829 -12420.3 18767.7 PRESSURE: 250 16169.2 -73.2781 144.681 -96.9882 16642.3 33.3925 137.039 25.6525 16380 GPRESSURE: 250 -6136.5 -77.7644 4.79084 -117.488 -5916.51 105.037 1.82613 111.087 -5916.24 Info: Benchmark time: 1 CPUs 0.0420399 s/step 0.243286 days/ns 158.941 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 92.9600 221.2810 669.5029 9.4930 -169833.8162 13873.8540 17.6631 0.0000 0.0000 -154949.0622 0.0000 -154949.0622 -154949.0622 0.0000 16397.1707 -5989.7502 431909.7779 16397.1707 -5989.7502 LINE MINIMIZER BRACKET: DX 3.64818e-05 5.44532e-05 DU -0.233232 0.51142 DUDX -12420.3 83.5189 18767.7 LINE MINIMIZER REDUCING GRADIENT FROM 215844 TO 215.844 PRESSURE: 251 16063.9 -62.564 147.941 -86.1713 16508.3 25.4673 140.694 18.1329 16272.2 GPRESSURE: 251 -6244.8 -67.1222 5.67307 -90.8961 -6068.52 97.353 8.54367 103.338 -6039.84 ENERGY: 251 86.7149 219.3907 668.8332 8.5661 -169917.6005 13824.3280 17.5369 0.0000 0.0000 -155092.2308 0.0000 -155092.2308 -155092.2308 0.0000 16281.4447 -6117.7167 431909.7779 16281.4447 -6117.7167 PRESSURE: 252 15944.8 -48.3934 150.918 -71.895 16355 15.3758 144.067 8.4484 16156.9 GPRESSURE: 252 -6368.91 -53.4487 6.60614 -61.2324 -6242.67 88.4007 15.3442 94.5298 -6171.78 ENERGY: 252 243.4297 254.1999 669.9266 11.5157 -169991.6463 13787.2592 17.6525 0.0000 0.0000 -155007.6628 0.0000 -155007.6628 -155007.6628 0.0000 16152.2518 -6261.1197 431909.7779 16152.2518 -6261.1197 LINE MINIMIZER BRACKET: DX 0.00119086 0.00119086 DU -143.169 84.568 DUDX -215844 -24640.4 166731 PRESSURE: 253 16049.3 -60.933 148.339 -84.5263 16489.6 24.297 141.144 17.0164 16257.7 GPRESSURE: 253 -6259.89 -65.5174 5.78596 -87.2427 -6089.72 96.2863 9.41256 102.274 -6056.37 ENERGY: 253 97.7993 221.7688 668.8795 8.7182 -169927.6771 13818.8579 17.5382 0.0000 0.0000 -155094.1151 0.0000 -155094.1151 -155094.1151 0.0000 16265.5510 -6135.3265 431909.7779 16265.5510 -6135.3265 LINE MINIMIZER BRACKET: DX 0.000153382 0.00103748 DU -1.88431 86.4523 DUDX -24640.4 -8.32516 166731 LINE MINIMIZER REDUCING GRADIENT FROM 260924 TO 260.924 PRESSURE: 254 16057.9 -68.1207 144.631 -91.6228 16507.6 14.7776 137.859 7.88488 16242.3 GPRESSURE: 254 -6257.85 -76.503 3.16066 -93.0252 -6067.51 90.8353 0.517515 94.2518 -6072.35 ENERGY: 254 86.3401 216.6210 668.4265 9.7418 -170024.7655 13762.1069 17.5690 0.0000 0.0000 -155263.9603 0.0000 -155263.9603 -155263.9603 0.0000 16269.2825 -6132.5708 431909.7779 16269.2825 -6132.5708 PRESSURE: 255 16056.5 -76.0104 143.201 -99.4231 16509.7 4.90101 136.853 -1.60384 16221.4 GPRESSURE: 255 -6265.87 -88.6425 3.64827 -99.6402 -6060.76 85.8961 -5.18573 86.7913 -6092.35 ENERGY: 255 242.1329 246.0978 669.4565 14.7568 -170105.5461 13722.9875 17.8513 0.0000 0.0000 -155192.2632 0.0000 -155192.2632 -155192.2632 0.0000 16262.5488 -6139.6593 431909.7779 16262.5488 -6139.6593 LINE MINIMIZER BRACKET: DX 0.00111511 0.00111511 DU -169.845 71.697 DUDX -260924 -43834.9 172127 PRESSURE: 256 16058.5 -69.6602 144.163 -93.1441 16509.3 12.8098 137.478 5.99249 16238.5 GPRESSURE: 256 -6258.64 -78.8571 3.01383 -94.3065 -6064.88 89.8039 -0.891794 92.7021 -6076.05 ENERGY: 256 104.3318 219.8773 668.5158 10.4494 -170042.4273 13752.7651 17.6059 0.0000 0.0000 -155268.8820 0.0000 -155268.8820 -155268.8820 0.0000 16268.7820 -6133.1893 431909.7779 16268.7820 -6133.1893 LINE MINIMIZER BRACKET: DX 0.000226026 0.000889084 DU -4.92177 76.6188 DUDX -43834.9 23.4664 172127 LINE MINIMIZER REDUCING GRADIENT FROM 299987 TO 299.987 PRESSURE: 257 15965.4 -69.9621 141.906 -93.0723 16415.8 1.26896 135.935 -5.06246 16179.3 GPRESSURE: 257 -6390.78 -78.0942 2.01718 -100.609 -6199.46 84.7056 -10.1048 68.2877 -6163.6 ENERGY: 257 89.7209 219.4303 668.3428 10.8894 -170170.8111 13701.9811 17.5259 0.0000 0.0000 -155462.9207 0.0000 -155462.9207 -155462.9207 0.0000 16186.8129 -6251.2821 431909.7779 16186.8129 -6251.2821 PRESSURE: 258 15862 -69.8537 137.815 -92.5893 16304.4 -17.5483 132.557 -23.3962 16115.3 GPRESSURE: 258 -6535.92 -77.6364 0.627794 -107.122 -6353.86 74.9366 -19.6733 39.1415 -6255.18 ENERGY: 258 299.9910 278.0915 669.7399 14.2256 -170270.9827 13679.4237 17.8189 0.0000 0.0000 -155311.6921 0.0000 -155311.6921 -155311.6921 0.0000 16093.9117 -6381.6524 431909.7779 16093.9117 -6381.6524 LINE MINIMIZER BRACKET: DX 0.00122206 0.00122206 DU -194.039 151.229 DUDX -299987 -17623 264601 PRESSURE: 259 15955.5 -69.9725 141.561 -93.0459 16405.5 -0.289288 135.66 -6.57298 16173.1 GPRESSURE: 259 -6404.68 -78.0316 1.87568 -101.263 -6213.99 83.9351 -11.0692 65.5895 -6172.56 ENERGY: 259 100.6636 222.5872 668.4115 11.0887 -170182.0415 13698.4559 17.5384 0.0000 0.0000 -155463.2962 0.0000 -155463.2962 -155463.2962 0.0000 16178.0278 -6263.7436 431909.7779 16178.0278 -6263.7436 LINE MINIMIZER BRACKET: DX 0.000122206 0.00109986 DU -0.375523 151.604 DUDX -17623 10567.5 264601 PRESSURE: 260 15959.3 -69.9537 141.69 -93.0427 16409.5 0.316703 135.762 -5.98446 16175.5 GPRESSURE: 260 -6399.28 -78.0343 1.9299 -100.993 -6208.35 84.2331 -10.7023 66.6324 -6169.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 96.1564 221.2923 668.3829 11.0081 -170177.7396 13699.7841 17.5331 0.0000 0.0000 -155463.5827 0.0000 -155463.5827 -155463.5827 0.0000 16181.4363 -6258.9053 431909.7779 16181.4363 -6258.9053 LINE MINIMIZER BRACKET: DX 7.48683e-05 4.73381e-05 DU -0.662043 0.28652 DUDX -17623 -367.668 10567.5 PRESSURE: 261 15959 -69.9753 141.682 -93.0602 16409.1 0.265215 135.761 -6.03582 16175.3 GPRESSURE: 261 -6399.83 -78.0563 1.92585 -101.037 -6208.91 84.2154 -10.7311 66.5355 -6169.43 ENERGY: 261 96.5920 221.4178 668.3857 11.0159 -170178.1584 13699.6484 17.5336 0.0000 0.0000 -155463.5651 0.0000 -155463.5651 -155463.5651 0.0000 16181.0972 -6259.3886 431909.7779 16181.0972 -6259.3886 LINE MINIMIZER BRACKET: DX 7.48683e-05 4.73381e-06 DU -0.662043 0.0176401 DUDX -17623 -367.668 725.876 PRESSURE: 262 15959.3 -69.9647 141.686 -93.0552 16409.4 0.315961 135.758 -5.98469 16175.5 GPRESSURE: 262 -6399.35 -78.0441 1.92267 -101.014 -6208.4 84.2351 -10.7096 66.6257 -6169.11 ENERGY: 262 96.1998 221.3048 668.3832 11.0089 -170177.7851 13699.7721 17.5331 0.0000 0.0000 -155463.5831 0.0000 -155463.5831 -155463.5831 0.0000 16181.4032 -6258.9529 431909.7779 16181.4032 -6258.9529 LINE MINIMIZER BRACKET: DX 4.73381e-07 4.26043e-06 DU -0.000442875 0.018083 DUDX -367.668 -258.302 725.876 LINE MINIMIZER REDUCING GRADIENT FROM 242538 TO 242.538 PRESSURE: 263 16001.3 -83.3052 156.416 -105.565 16454.4 5.94869 151.382 0.401179 16162.1 GPRESSURE: 263 -6370.24 -97.9648 24.8118 -108.198 -6180.85 82.1096 17.7918 64.8563 -6216.68 ENERGY: 263 92.1224 218.3659 667.3664 8.1946 -170283.4044 13662.3554 17.5501 0.0000 0.0000 -155617.4497 0.0000 -155617.4497 -155617.4497 0.0000 16205.9200 -6255.9220 431909.7779 16205.9200 -6255.9220 PRESSURE: 264 16026.1 -95.5224 165.799 -116.952 16479.7 2.46533 161.654 -2.33122 16138.3 GPRESSURE: 264 -6361.72 -117.289 44.0072 -114.219 -6174.36 72.9648 42.469 56.5117 -6273.77 ENERGY: 264 287.7820 266.7800 669.8049 14.6034 -170369.7992 13644.5912 17.9230 0.0000 0.0000 -155468.3147 0.0000 -155468.3147 -155468.3147 0.0000 16214.7267 -6269.9514 431909.7779 16214.7267 -6269.9514 LINE MINIMIZER BRACKET: DX 0.00126117 0.00126117 DU -153.867 149.135 DUDX -242538 -1797.35 237849 PRESSURE: 265 16004.5 -84.5606 157.611 -106.735 16457.8 6.005 152.667 0.529946 16160.2 GPRESSURE: 265 -6368.48 -99.8946 26.9216 -108.843 -6179.27 81.5087 20.4426 64.3088 -6221.97 ENERGY: 265 102.6574 220.9291 667.4570 8.4310 -170292.9430 13659.7033 17.5714 0.0000 0.0000 -155616.1938 0.0000 -155616.1938 -155616.1938 0.0000 16207.4962 -6256.5700 431909.7779 16207.4962 -6256.5700 LINE MINIMIZER BRACKET: DX 0.00126117 0.000126117 DU -153.867 1.25588 DUDX -242538 -1797.35 22201.6 PRESSURE: 266 16001.6 -83.4386 156.547 -105.687 16454.8 5.94953 151.521 0.410337 16161.9 GPRESSURE: 266 -6370.07 -98.1568 25.034 -108.281 -6180.69 82.0467 18.053 64.7924 -6217.23 ENERGY: 266 93.0842 218.5941 667.3740 8.2139 -170284.4078 13662.0728 17.5521 0.0000 0.0000 -155617.5167 0.0000 -155617.5167 -155617.5167 0.0000 16206.0627 -6255.9958 431909.7779 16206.0627 -6255.9958 LINE MINIMIZER BRACKET: DX 1.26117e-05 0.000113505 DU -0.067007 1.32289 DUDX -1797.35 582.434 22201.6 PRESSURE: 267 16001.5 -83.4249 156.526 -105.676 16454.7 5.94918 151.5 0.406874 16161.9 GPRESSURE: 267 -6370.08 -98.1366 25.0058 -108.275 -6180.69 82.0539 18.0186 64.8003 -6217.16 ENERGY: 267 92.9870 218.5705 667.3732 8.2119 -170284.2751 13662.1037 17.5519 0.0000 0.0000 -155617.4769 0.0000 -155617.4769 -155617.4769 0.0000 16206.0576 -6255.9783 431909.7779 16206.0576 -6255.9783 LINE MINIMIZER BRACKET: DX 1.26117e-06 0.000113505 DU -0.0398064 1.32289 DUDX 342.357 582.434 22201.6 PRESSURE: 268 16001.6 -83.4388 156.548 -105.687 16454.8 5.94958 151.52 0.410176 16161.9 GPRESSURE: 268 -6370.07 -98.157 25.0342 -108.281 -6180.69 82.0468 18.0527 64.7923 -6217.23 ENERGY: 268 93.0842 218.5941 667.3740 8.2139 -170284.4077 13662.0728 17.5521 0.0000 0.0000 -155617.5165 0.0000 -155617.5165 -155617.5165 0.0000 16206.0629 -6255.9956 431909.7779 16206.0629 -6255.9956 LINE MINIMIZER REDUCING GRADIENT FROM 194176 TO 194.176 PRESSURE: 269 15946.2 -73.4317 150.323 -95.2498 16396.1 -4.72674 145.89 -9.77661 16133.1 GPRESSURE: 269 -6445.16 -91.0337 22.8095 -98.4865 -6258.97 71.1299 6.44089 47.7435 -6266.84 ENERGY: 269 85.8161 217.5634 667.4975 8.8712 -170353.1635 13641.1713 17.5741 0.0000 0.0000 -155714.6699 0.0000 -155714.6699 -155714.6699 0.0000 16158.4771 -6323.6587 431909.7779 16158.4771 -6323.6587 PRESSURE: 270 15874.5 -62.343 143.977 -83.7277 16323.4 -19.3296 140.14 -23.888 16097.9 GPRESSURE: 270 -6536.73 -83.225 20.662 -87.7404 -6351.34 56.4508 -4.96268 26.9804 -6322.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 212.6254 241.6427 668.2306 11.6950 -170414.8831 13627.9856 17.7502 0.0000 0.0000 -155634.9536 0.0000 -155634.9536 -155634.9536 0.0000 16098.5650 -6403.4516 431909.7779 16098.5650 -6403.4516 LINE MINIMIZER BRACKET: DX 0.000956229 0.000956229 DU -97.1533 79.7163 DUDX -194176 -9136.04 175911 PRESSURE: 271 15939.8 -72.3826 149.695 -94.155 16389.5 -6.00975 145.324 -11.0106 16129.8 GPRESSURE: 271 -6453.58 -90.2929 22.5965 -97.462 -6267.55 69.8324 5.29566 45.8345 -6272.13 ENERGY: 271 92.5077 218.7994 667.5430 9.0534 -170359.6423 13639.5086 17.5848 0.0000 0.0000 -155714.6455 0.0000 -155714.6455 -155714.6455 0.0000 16153.0447 -6331.0865 431909.7779 16153.0447 -6331.0865 LINE MINIMIZER BRACKET: DX 0.000956229 9.56229e-05 DU -97.1533 0.0243483 DUDX -194176 -9136.04 9364.13 PRESSURE: 272 15943.1 -72.9141 150.019 -94.7124 16392.9 -5.34251 145.616 -10.3678 16131.5 GPRESSURE: 272 -6449.22 -90.6665 22.7104 -97.9821 -6263.12 70.5048 5.88654 46.8231 -6269.42 ENERGY: 272 88.9038 218.1331 667.5188 8.9571 -170356.3178 13640.3550 17.5791 0.0000 0.0000 -155714.8709 0.0000 -155714.8709 -155714.8709 0.0000 16155.8508 -6327.2551 431909.7779 16155.8508 -6327.2551 LINE MINIMIZER BRACKET: DX 4.6515e-05 4.91078e-05 DU -0.201006 0.225354 DUDX -9136.04 -138.025 9364.13 LINE MINIMIZER REDUCING GRADIENT FROM 170561 TO 170.561 PRESSURE: 273 15940.3 -77.1845 149.1 -98.3081 16365 5.5125 145.619 0.971822 16132.9 GPRESSURE: 273 -6462.65 -88.8104 26.7685 -111.197 -6288.51 97.9474 -4.0272 66.3952 -6269.04 ENERGY: 273 91.4467 220.1514 667.8681 8.2968 -170462.0820 13611.5402 17.5536 0.0000 0.0000 -155845.2253 0.0000 -155845.2253 -155845.2253 0.0000 16146.0674 -6340.0674 431909.7779 16146.0674 -6340.0674 PRESSURE: 274 15920.2 -79.6083 144.733 -100.059 16323 13.1438 142.171 9.08795 16125.1 GPRESSURE: 274 -6494.74 -85.5243 28.6082 -122.531 -6329.51 123.113 -15.5756 83.9738 -6277.8 ENERGY: 274 269.6659 264.3089 670.4419 13.0783 -170552.2028 13599.2725 17.7981 0.0000 0.0000 -155717.6372 0.0000 -155717.6372 -155717.6372 0.0000 16122.7857 -6367.3513 431909.7779 16122.7857 -6367.3513 LINE MINIMIZER BRACKET: DX 0.00152085 0.00152085 DU -130.354 127.588 DUDX -170561 -873.497 168523 PRESSURE: 275 15939 -77.5016 148.82 -98.557 16361.4 6.4188 145.432 1.92581 16132.5 GPRESSURE: 275 -6465.03 -88.5446 27.0508 -112.407 -6291.92 100.565 -5.10096 68.2448 -6269.5 ENERGY: 275 101.3265 222.7035 668.0263 8.5319 -170471.8143 13609.5721 17.5659 0.0000 0.0000 -155844.0881 0.0000 -155844.0881 -155844.0881 0.0000 16144.3384 -6342.1502 431909.7779 16144.3384 -6342.1502 LINE MINIMIZER BRACKET: DX 0.00152085 0.000152085 DU -130.354 1.13726 DUDX -170561 -873.497 16071.9 PRESSURE: 276 15940.2 -77.209 149.073 -98.3268 16364.7 5.61136 145.6 1.07652 16132.9 GPRESSURE: 276 -6462.86 -88.7769 26.7963 -111.313 -6288.84 98.2109 -4.13349 66.5853 -6269.09 ENERGY: 276 92.3542 220.3853 667.8827 8.3179 -170463.0396 13611.3384 17.5547 0.0000 0.0000 -155845.2065 0.0000 -155845.2065 -155845.2065 0.0000 16145.9044 -6340.2644 431909.7779 16145.9044 -6340.2644 LINE MINIMIZER BRACKET: DX 0.00152085 1.52085e-05 DU -130.354 0.0188784 DUDX -170561 -873.497 810.49 PRESSURE: 277 15940.3 -77.1876 149.096 -98.3098 16365 5.53217 145.617 0.991508 16132.9 GPRESSURE: 277 -6462.68 -88.8 26.7721 -111.222 -6288.58 97.9968 -4.04898 66.4324 -6269.04 ENERGY: 277 91.6315 220.1973 667.8709 8.3011 -170462.2307 13611.4959 17.5538 0.0000 0.0000 -155845.1802 0.0000 -155845.1802 -155845.1802 0.0000 16146.0413 -6340.0993 431909.7779 16146.0413 -6340.0993 LINE MINIMIZER BRACKET: DX 0.00152085 3.14085e-06 DU -130.354 0.0451549 DUDX -170561 -873.497 -535.325 PRESSURE: 278 15940.3 -77.183 149.099 -98.3063 16365 5.5131 145.619 0.972295 16132.9 GPRESSURE: 278 -6462.65 -88.8106 26.7649 -111.195 -6288.5 97.9454 -4.02387 66.3944 -6269.04 ENERGY: 278 91.4452 220.1488 667.8678 8.2968 -170462.0568 13611.5401 17.5536 0.0000 0.0000 -155845.2045 0.0000 -155845.2045 -155845.2045 0.0000 16146.0686 -6340.0639 431909.7779 16146.0686 -6340.0639 LINE MINIMIZER REDUCING GRADIENT FROM 210621 TO 210.621 PRESSURE: 279 15878.2 -64.7388 129.662 -85.1062 16313.2 -12.4152 127.119 -16.54 16054.9 GPRESSURE: 279 -6537.87 -70.3495 0.388154 -91.3261 -6353.08 76.1873 -18.6534 52.5362 -6369.76 ENERGY: 279 95.2130 217.0302 667.9565 9.1785 -170582.6376 13593.1275 17.4641 0.0000 0.0000 -155982.6679 0.0000 -155982.6679 -155982.6679 0.0000 16082.1164 -6420.2375 431909.7779 16082.1164 -6420.2375 PRESSURE: 280 15802.9 -52.7225 105.401 -72.3332 16248 -37.175 103.796 -40.8867 15966.7 GPRESSURE: 280 -6628.31 -52.689 -30.2039 -71.8623 -6430.56 49.2191 -36.9886 33.3975 -6479.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 294.3554 260.8088 669.5806 13.6836 -170682.3739 13595.9763 17.6737 0.0000 0.0000 -155830.2955 0.0000 -155830.2955 -155830.2955 0.0000 16005.8569 -6512.6646 431909.7779 16005.8569 -6512.6646 LINE MINIMIZER BRACKET: DX 0.00134121 0.00134121 DU -137.463 152.372 DUDX -210621 5581.73 221493 PRESSURE: 281 15885 -65.9631 131.819 -86.4061 16319 -10.3264 129.182 -14.4953 16063.2 GPRESSURE: 281 -6529.66 -72.1646 3.20934 -93.2982 -6346.06 78.5818 -17.0336 54.14 -6359.28 ENERGY: 281 85.9854 215.2756 667.8776 8.9289 -170571.4603 13594.0079 17.4595 0.0000 0.0000 -155981.9253 0.0000 -155981.9253 -155981.9253 0.0000 16089.0671 -6411.6633 431909.7779 16089.0671 -6411.6633 LINE MINIMIZER BRACKET: DX 0.000134121 0.00134121 DU -0.742543 152.372 DUDX -16047.2 5581.73 221493 PRESSURE: 282 15879.9 -65.0477 130.19 -85.433 16314.7 -11.8906 127.626 -16.0266 16057 GPRESSURE: 282 -6535.78 -70.8096 1.07982 -91.8267 -6351.28 76.7871 -18.2696 52.9334 -6367.12 ENERGY: 282 92.7112 216.5433 667.9350 9.1125 -170579.7914 13593.3289 17.4626 0.0000 0.0000 -155982.6978 0.0000 -155982.6978 -155982.6978 0.0000 16083.8828 -6418.0592 431909.7779 16083.8828 -6418.0592 LINE MINIMIZER BRACKET: DX 0.000100454 3.36671e-05 DU -0.772467 0.0299247 DUDX -16047.2 134.709 5581.73 LINE MINIMIZER REDUCING GRADIENT FROM 197745 TO 197.745 PRESSURE: 283 15911.8 -89.0989 145.569 -108.708 16320.8 12.2629 143.794 8.59172 16069 GPRESSURE: 283 -6520.31 -97.7379 30.6792 -129.384 -6358.59 99.3582 -6.19574 67.1849 -6361.77 ENERGY: 283 82.0644 215.7852 667.0966 7.7969 -170686.1771 13581.0393 17.5050 0.0000 0.0000 -156114.8896 0.0000 -156114.8896 -156114.8896 0.0000 16100.5360 -6413.5567 431909.7779 16100.5360 -6413.5567 PRESSURE: 284 15928.5 -116.906 156.268 -135.743 16318.4 31.7681 155.282 28.5605 16075 GPRESSURE: 284 -6520.82 -128.447 56.7969 -170.328 -6374.56 118.172 2.89404 77.721 -6361.26 ENERGY: 284 222.9168 248.3687 667.5748 9.5790 -170776.0901 13584.4250 17.7588 0.0000 0.0000 -156025.4670 0.0000 -156025.4670 -156025.4670 0.0000 16107.3037 -6418.8810 431909.7779 16107.3037 -6418.8810 LINE MINIMIZER BRACKET: DX 0.00122847 0.00122847 DU -132.192 89.4226 DUDX -197745 -17448.5 163015 PRESSURE: 285 15914.2 -91.7209 146.853 -111.252 16321 14.4135 145.157 10.7868 16069.8 GPRESSURE: 285 -6519.63 -100.651 33.4459 -133.336 -6359.81 101.399 -5.14255 68.3972 -6361.49 ENERGY: 285 89.2999 217.5701 667.0851 7.8376 -170695.8780 13580.6692 17.5209 0.0000 0.0000 -156115.8952 0.0000 -156115.8952 -156115.8952 0.0000 16101.6597 -6413.6443 431909.7779 16101.6597 -6413.6443 LINE MINIMIZER BRACKET: DX 0.000122847 0.00110562 DU -1.00555 90.4281 DUDX -17448.5 577.547 163015 PRESSURE: 286 15913.9 -91.4494 146.725 -110.991 16321 14.1876 145.02 10.5568 16069.7 GPRESSURE: 286 -6519.72 -100.351 33.1681 -132.936 -6359.69 101.181 -5.24739 68.2684 -6361.53 ENERGY: 286 88.5081 217.3764 667.0857 7.8321 -170694.9847 13580.6954 17.5192 0.0000 0.0000 -156115.9679 0.0000 -156115.9679 -156115.9679 0.0000 16101.5370 -6413.6452 431909.7779 16101.5370 -6413.6452 LINE MINIMIZER BRACKET: DX 0.000110562 1.22847e-05 DU -1.07825 0.0726931 DUDX -17448.5 -1226.5 577.547 PRESSURE: 287 15914 -91.4764 146.746 -111.015 16321 14.2187 145.041 10.5894 16069.8 GPRESSURE: 287 -6519.69 -100.382 33.2007 -132.972 -6359.69 101.212 -5.22683 68.2872 -6361.53 ENERGY: 287 88.5866 217.3956 667.0856 7.8326 -170695.0349 13580.6947 17.5194 0.0000 0.0000 -156115.9204 0.0000 -156115.9204 -156115.9204 0.0000 16101.5582 -6413.6357 431909.7779 16101.5582 -6413.6357 LINE MINIMIZER BRACKET: DX 0.000110562 1.22847e-06 DU -1.07825 0.047507 DUDX -17448.5 -1226.5 -1046.1 PRESSURE: 288 15913.9 -91.4495 146.725 -110.991 16321 14.1877 145.02 10.5567 16069.7 GPRESSURE: 288 -6519.72 -100.351 33.1681 -132.936 -6359.69 101.181 -5.24751 68.2684 -6361.53 ENERGY: 288 88.5081 217.3764 667.0857 7.8321 -170694.9853 13580.6953 17.5192 0.0000 0.0000 -156115.9685 0.0000 -156115.9685 -156115.9685 0.0000 16101.5369 -6413.6453 431909.7779 16101.5369 -6413.6453 LINE MINIMIZER REDUCING GRADIENT FROM 186941 TO 186.941 PRESSURE: 289 15890.6 -73.6717 137.436 -92.8961 16327.4 8.87399 136.175 5.46097 16069.4 GPRESSURE: 289 -6571.92 -78.0746 25.495 -116.55 -6373.64 93.2274 -13.5287 59.3903 -6382.76 ENERGY: 289 78.0696 215.1374 666.2140 7.7999 -170774.1007 13577.1252 17.6315 0.0000 0.0000 -156212.1230 0.0000 -156212.1230 -156212.1230 0.0000 16095.7654 -6442.7726 431909.7779 16095.7654 -6442.7726 PRESSURE: 290 15851.9 -59.1377 122.152 -78.0444 16326 0.719088 121.333 -2.47223 16064.8 GPRESSURE: 290 -6639.29 -59.1753 12.1448 -103.252 -6395.21 82.4479 -27.2056 47.7435 -6407.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 173.2627 233.0874 666.1131 9.8315 -170845.8069 13580.8216 17.8456 0.0000 0.0000 -156164.8450 0.0000 -156164.8450 -156164.8450 0.0000 16080.9245 -6480.6677 431909.7779 16080.9245 -6480.6677 LINE MINIMIZER BRACKET: DX 0.000899159 0.000899159 DU -96.1545 47.2779 DUDX -186941 -27182 132237 PRESSURE: 291 15885.1 -70.957 135.26 -90.125 16327.7 7.67311 134.074 4.29917 16068.9 GPRESSURE: 291 -6582.35 -74.6069 23.6228 -114.053 -6376.78 91.5817 -15.4746 57.5922 -6386.73 ENERGY: 291 86.8794 216.7248 666.1431 8.0001 -170786.8838 13577.2392 17.6608 0.0000 0.0000 -156214.2365 0.0000 -156214.2365 -156214.2365 0.0000 16093.8698 -6448.6198 431909.7779 16093.8698 -6448.6198 LINE MINIMIZER BRACKET: DX 0.000153211 0.000745947 DU -2.11352 49.3914 DUDX -27182 5.21113 132237 LINE MINIMIZER REDUCING GRADIENT FROM 157544 TO 157.544 PRESSURE: 292 15921.5 -76.5333 156.625 -95.4505 16340.2 22.8558 155.81 19.7655 16064 GPRESSURE: 292 -6555.87 -77.5429 49.4755 -121.767 -6379.88 106.578 17.9127 82.2311 -6411.18 ENERGY: 292 83.2150 219.9060 665.9331 8.3380 -170886.9104 13578.0810 17.6392 0.0000 0.0000 -156313.7981 0.0000 -156313.7981 -156313.7981 0.0000 16108.5430 -6448.9757 431909.7779 16108.5430 -6448.9757 PRESSURE: 293 15941.4 -86.3965 173.034 -105.061 16344.4 34.0693 172.592 31.2607 16051 GPRESSURE: 293 -6547.65 -85.0046 71.0296 -133.663 -6392.54 118.448 47.2754 103.777 -6443.6 ENERGY: 293 206.5466 251.3043 666.7849 10.9845 -170977.7046 13588.5847 17.7818 0.0000 0.0000 -156235.7178 0.0000 -156235.7178 -156235.7178 0.0000 16112.2673 -6461.2653 431909.7779 16112.2673 -6461.2653 LINE MINIMIZER BRACKET: DX 0.00119481 0.00119481 DU -99.5616 78.0803 DUDX -157544 -9115.1 139810 PRESSURE: 294 15924.2 -77.3269 158.489 -96.2219 16341 24.161 157.712 21.0976 16063 GPRESSURE: 294 -6554.23 -78.0871 51.8243 -122.769 -6380.73 107.915 21.0337 84.53 -6414.09 ENERGY: 294 89.8084 221.7940 665.9702 8.4989 -170896.4625 13578.6911 17.6460 0.0000 0.0000 -156314.0538 0.0000 -156314.0538 -156314.0538 0.0000 16109.3930 -6449.6843 431909.7779 16109.3930 -6449.6843 LINE MINIMIZER BRACKET: DX 0.000119481 0.00107533 DU -0.255713 78.336 DUDX -9115.1 5750.21 139810 PRESSURE: 295 15923.2 -77.0233 157.813 -95.924 16340.7 23.681 157.024 20.6081 16063.4 GPRESSURE: 295 -6554.83 -77.8745 50.9659 -122.391 -6380.41 107.42 19.8997 83.6863 -6413 ENERGY: 295 87.2584 221.0733 665.9554 8.4376 -170893.0061 13578.4586 17.6434 0.0000 0.0000 -156314.1795 0.0000 -156314.1795 -156314.1795 0.0000 16109.0948 -6449.4133 431909.7779 16109.0948 -6449.4133 LINE MINIMIZER BRACKET: DX 7.59445e-05 4.35365e-05 DU -0.381428 0.125715 DUDX -9115.1 330.231 5750.21 PRESSURE: 296 15923 -76.9818 157.691 -95.8868 16340.7 23.6007 156.898 20.5265 16063.4 GPRESSURE: 296 -6554.93 -77.8476 50.8135 -122.334 -6380.36 107.338 19.6979 83.5461 -6412.84 ENERGY: 296 86.8308 220.9514 665.9530 8.4272 -170892.4140 13578.4206 17.6429 0.0000 0.0000 -156314.1880 0.0000 -156314.1880 -156314.1880 0.0000 16109.0351 -6449.3741 431909.7779 16109.0351 -6449.3741 LINE MINIMIZER BRACKET: DX 6.83501e-05 7.59445e-06 DU -0.389898 0.00847036 DUDX -9115.1 -615.115 330.231 PRESSURE: 297 15923.1 -76.981 157.721 -95.8847 16340.7 23.6132 156.929 20.539 16063.4 GPRESSURE: 297 -6554.91 -77.8442 50.8486 -122.335 -6380.37 107.352 19.7405 83.5685 -6412.87 ENERGY: 297 86.9064 220.9730 665.9534 8.4290 -170892.4909 13578.4241 17.6430 0.0000 0.0000 -156314.1619 0.0000 -156314.1619 -156314.1619 0.0000 16109.0480 -6449.3799 431909.7779 16109.0480 -6449.3799 LINE MINIMIZER BRACKET: DX 6.83501e-05 1.34978e-06 DU -0.389898 0.0261543 DUDX -9115.1 -615.115 -447.388 PRESSURE: 298 15923 -76.9818 157.691 -95.887 16340.7 23.6005 156.898 20.5266 16063.4 GPRESSURE: 298 -6554.93 -77.8476 50.8134 -122.335 -6380.36 107.338 19.6978 83.5462 -6412.84 ENERGY: 298 86.8308 220.9514 665.9530 8.4272 -170892.4143 13578.4206 17.6429 0.0000 0.0000 -156314.1883 0.0000 -156314.1883 -156314.1883 0.0000 16109.0349 -6449.3743 431909.7779 16109.0349 -6449.3743 LINE MINIMIZER REDUCING GRADIENT FROM 149383 TO 149.383 PRESSURE: 299 15888.5 -84.7478 122.889 -103.476 16315.2 7.04311 122.243 4.59302 16069 GPRESSURE: 299 -6602.92 -89.3947 12.0716 -136.012 -6421.62 87.997 -33.8973 62.3178 -6421.52 ENERGY: 299 83.3595 218.7464 665.3967 8.6069 -171013.8496 13586.0104 17.6530 0.0000 0.0000 -156434.0767 0.0000 -156434.0767 -156434.0767 0.0000 16090.9018 -6482.0173 431909.7779 16090.9018 -6482.0173 PRESSURE: 300 15840.9 -97.2915 80.0526 -115.843 16284.4 -15.5401 79.5487 -17.3693 16067.4 GPRESSURE: 300 -6666.57 -105.522 -34.0796 -153.982 -6468.75 63.8087 -94.6176 36.3235 -6437 Info: Benchmark time: 1 CPUs 0.0418919 s/step 0.24243 days/ns 159.113 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 205.5946 250.1146 666.2800 11.6104 -171123.5341 13607.3313 17.8235 0.0000 0.0000 -156364.7798 0.0000 -156364.7798 -156364.7798 0.0000 16064.2330 -6524.1072 431909.7779 16064.2330 -6524.1072 LINE MINIMIZER BRACKET: DX 0.00143585 0.00143585 DU -119.888 69.2969 DUDX -149383 -17672.1 114198 PRESSURE: 301 15882.9 -86.1408 117.6 -104.842 16311.4 4.36024 116.972 1.99135 16069.2 GPRESSURE: 301 -6610.53 -91.2869 6.29984 -138.161 -6427.6 85.0288 -41.6343 59.0976 -6423.21 ENERGY: 301 92.4779 220.9750 665.4315 8.8470 -171029.2325 13588.0626 17.6666 0.0000 0.0000 -156435.7720 0.0000 -156435.7720 -156435.7720 0.0000 16087.8214 -6487.1133 431909.7779 16087.8214 -6487.1133 LINE MINIMIZER BRACKET: DX 0.000192425 0.00124343 DU -1.69529 70.9922 DUDX -17672.1 -18.9409 114198 LINE MINIMIZER REDUCING GRADIENT FROM 200825 TO 200.825 PRESSURE: 302 15909 -72.631 144.81 -91.0049 16307.5 25.4643 144.314 23.7354 16048.3 GPRESSURE: 302 -6589.89 -74.4618 31.6364 -114.159 -6442.61 105.768 -0.78369 93.4153 -6461.3 ENERGY: 302 73.4763 220.3049 665.8434 8.6219 -171143.0688 13605.2822 17.7361 0.0000 0.0000 -156551.8040 0.0000 -156551.8040 -156551.8040 0.0000 16088.2902 -6497.9368 431909.7779 16088.2902 -6497.9368 PRESSURE: 303 15923.1 -64.5556 165.523 -82.6038 16302 42.968 165.157 41.8798 16025.3 GPRESSURE: 303 -6581.85 -62.9324 50.9433 -95.4164 -6459.41 123.299 34.3401 124.517 -6501.11 ENERGY: 303 147.8184 238.2537 666.8382 9.5945 -171248.4003 13632.8729 17.9018 0.0000 0.0000 -156535.1208 0.0000 -156535.1208 -156535.1208 0.0000 16083.4623 -6514.1226 431909.7779 16083.4623 -6514.1226 LINE MINIMIZER BRACKET: DX 0.000906572 0.000906572 DU -116.032 16.6833 DUDX -200825 -55025.6 91889.3 PRESSURE: 304 15915.7 -68.9751 153.34 -87.2276 16305.6 32.4345 152.89 30.9472 16039.9 GPRESSURE: 304 -6585.39 -69.5283 39.5834 -106.53 -6448.7 112.7 13.0546 105.435 -6476.03 ENERGY: 304 90.3185 224.9001 666.1512 8.8468 -171183.5159 13614.3832 17.7869 0.0000 0.0000 -156561.1293 0.0000 -156561.1293 -156561.1293 0.0000 16087.1035 -6503.3739 431909.7779 16087.1035 -6503.3739 LINE MINIMIZER BRACKET: DX 0.000339683 0.000566889 DU -9.32523 26.0085 DUDX -55025.6 -116.256 91889.3 LINE MINIMIZER REDUCING GRADIENT FROM 194658 TO 194.658 PRESSURE: 305 15913.2 -72.1338 144.315 -90.0227 16337.4 16.2986 143.804 15.0514 16061.5 GPRESSURE: 305 -6615.42 -77.9463 27.4408 -107.936 -6433.99 90.385 5.17079 90.3599 -6470.17 ENERGY: 305 75.2416 219.1222 665.7340 7.2721 -171293.1288 13639.3576 17.8040 0.0000 0.0000 -156668.5973 0.0000 -156668.5973 -156668.5973 0.0000 16104.0241 -6506.5257 431909.7779 16104.0241 -6506.5257 PRESSURE: 306 15898.1 -80.6602 129.919 -98.1886 16368.2 -2.82159 129.349 -3.8273 16081.6 GPRESSURE: 306 -6657.61 -91.5124 10.0307 -114.399 -6419.95 65.3502 -7.79062 72.4722 -6465.43 ENERGY: 306 138.5427 227.4782 665.8652 7.1130 -171396.1323 13672.4028 17.8797 0.0000 0.0000 -156666.8507 0.0000 -156666.8507 -156666.8507 0.0000 16115.9714 -6514.3300 431909.7779 16115.9714 -6514.3300 LINE MINIMIZER BRACKET: DX 0.000832809 0.000832809 DU -107.468 1.74655 DUDX -194658 -63489.4 67674.4 PRESSURE: 307 15907.4 -75.5935 137.988 -93.3077 16352.4 7.42302 137.448 6.29087 16071.4 GPRESSURE: 307 -6634.36 -83.8729 19.6399 -110.437 -6427.15 78.6139 -0.501352 82.0591 -6467.76 ENERGY: 307 96.1976 221.3317 665.7285 7.0178 -171343.8436 13654.3212 17.8333 0.0000 0.0000 -156681.4134 0.0000 -156681.4134 -156681.4134 0.0000 16110.3976 -6509.7582 431909.7779 16110.3976 -6509.7582 LINE MINIMIZER BRACKET: DX 0.00040309 0.00042972 DU -12.8162 14.5627 DUDX -63489.4 -9.21866 67674.4 LINE MINIMIZER REDUCING GRADIENT FROM 196776 TO 196.776 PRESSURE: 308 15962.6 -95.0122 152.182 -112.257 16383.5 26.489 151.376 25.4221 16132.9 GPRESSURE: 308 -6598.37 -113.866 42.3631 -137.918 -6409.95 97.2411 8.48319 95.2075 -6414.03 ENERGY: 308 76.7627 219.8953 665.8543 7.2259 -171471.0135 13691.7705 17.8317 0.0000 0.0000 -156791.6732 0.0000 -156791.6732 -156791.6732 0.0000 16159.6552 -6474.1143 431909.7779 16159.6552 -6474.1143 PRESSURE: 309 16005.3 -119.651 159.594 -136.424 16412.6 41.2141 158.52 40.2074 16190.3 GPRESSURE: 309 -6576.42 -148.974 58.927 -170.537 -6395.18 112.35 11.5334 104.725 -6364.02 ENERGY: 309 151.6971 240.1504 666.9801 9.4680 -171589.9022 13739.1539 17.9395 0.0000 0.0000 -156764.5133 0.0000 -156764.5133 -156764.5133 0.0000 16202.7261 -6445.2060 431909.7779 16202.7261 -6445.2060 LINE MINIMIZER BRACKET: DX 0.000907611 0.000907611 DU -110.26 27.16 DUDX -196776 -46022.1 106065 PRESSURE: 310 15976.8 -101.931 155.153 -119.03 16392.5 31.4121 154.265 30.3619 16150.7 GPRESSURE: 310 -6590.26 -123.97 48.0369 -147.262 -6405.25 102.194 10.0392 98.4793 -6398.51 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 89.4442 223.7873 666.0886 7.6873 -171507.9323 13705.0503 17.8528 0.0000 0.0000 -156798.0218 0.0000 -156798.0218 -156798.0218 0.0000 16173.3342 -6464.6736 431909.7779 16173.3342 -6464.6736 LINE MINIMIZER BRACKET: DX 0.000274996 0.000632615 DU -6.34853 33.5085 DUDX -46022.1 -85.8647 106065 LINE MINIMIZER REDUCING GRADIENT FROM 159097 TO 159.097 PRESSURE: 311 16004.9 -77.7603 131.075 -94.4555 16432 37.3666 129.931 36.6974 16158.2 GPRESSURE: 311 -6581.23 -96.8367 18.1335 -106.586 -6387.86 99.5368 -5.55911 108.582 -6427.83 ENERGY: 311 82.6754 221.3505 665.3569 8.3687 -171657.6978 13754.7477 18.0609 0.0000 0.0000 -156907.1377 0.0000 -156907.1377 -156907.1377 0.0000 16198.3757 -6465.6363 431909.7779 16198.3757 -6465.6363 PRESSURE: 312 16019.2 -57.4923 98.14 -73.7823 16468.7 40.2209 96.7391 39.9316 16159.9 GPRESSURE: 312 -6587.72 -73.6602 -20.1131 -69.8776 -6373.56 95.0296 -29.3474 116.732 -6462.61 ENERGY: 312 186.0903 245.8230 665.4247 10.4052 -171798.2934 13815.8189 18.3974 0.0000 0.0000 -156856.3338 0.0000 -156856.3338 -156856.3338 0.0000 16215.9321 -6474.6275 431909.7779 16215.9321 -6474.6275 LINE MINIMIZER BRACKET: DX 0.00118656 0.00118656 DU -109.116 50.8039 DUDX -159097 -24700 110486 PRESSURE: 313 16008.6 -73.7455 125.733 -90.3672 16438.9 38.119 124.542 37.518 16158.9 GPRESSURE: 313 -6581.29 -92.2855 11.7862 -99.5591 -6385.03 98.8468 -9.2775 110.218 -6433.79 ENERGY: 313 93.3872 223.7926 665.3100 8.6408 -171684.0830 13765.0504 18.1129 0.0000 0.0000 -156909.7891 0.0000 -156909.7891 -156909.7891 0.0000 16202.1252 -6466.7040 431909.7779 16202.1252 -6466.7040 LINE MINIMIZER BRACKET: DX 0.000217044 0.000969513 DU -2.65134 53.4553 DUDX -24700 -38.8261 110486 LINE MINIMIZER REDUCING GRADIENT FROM 180019 TO 180.019 PRESSURE: 314 16061.2 -69.7589 137.167 -86.0817 16468.9 34.0235 135.667 33.7902 16196.3 GPRESSURE: 314 -6548.88 -91.4501 27.9776 -93.1455 -6377.07 93.3627 2.12317 112.728 -6417.88 ENERGY: 314 74.6863 221.9722 664.8926 8.5061 -171836.0566 13821.3456 18.1420 0.0000 0.0000 -157026.5117 0.0000 -157026.5117 -157026.5117 0.0000 16242.1364 -6447.9418 431909.7779 16242.1364 -6447.9418 PRESSURE: 315 16102.8 -70.4224 142.302 -86.4473 16498.3 27.972 140.495 28.1075 16233.3 GPRESSURE: 315 -6527.09 -95.1315 38.2484 -91.3093 -6369.44 86.1942 7.7178 113.466 -6401.96 ENERGY: 315 135.9704 236.2822 665.1748 10.2143 -171979.9352 13887.6632 18.2437 0.0000 0.0000 -157026.3866 0.0000 -157026.3866 -157026.3866 0.0000 16278.1105 -6432.8319 431909.7779 16278.1105 -6432.8319 LINE MINIMIZER BRACKET: DX 0.000969796 0.000969796 DU -116.723 0.125125 DUDX -180019 -60372.3 60859.1 PRESSURE: 316 16083.3 -69.5056 140.524 -85.6805 16483.6 31.2534 138.871 31.2035 16214.8 GPRESSURE: 316 -6536.7 -92.7249 33.8516 -91.6547 -6373.3 90.0066 5.6558 113.319 -6409.96 ENERGY: 316 95.1768 227.1512 664.9460 9.1285 -171908.9142 13853.1423 18.1837 0.0000 0.0000 -157041.1858 0.0000 -157041.1858 -157041.1858 0.0000 16260.5582 -6439.9863 431909.7779 16260.5582 -6439.9863 LINE MINIMIZER BRACKET: DX 0.000483864 0.000485932 DU -14.6741 14.7992 DUDX -60372.3 -91.9996 60859.1 LINE MINIMIZER REDUCING GRADIENT FROM 224530 TO 224.53 PRESSURE: 317 16104.6 -89.0301 129.998 -104.963 16528.1 22.7229 127.928 22.825 16284.4 GPRESSURE: 317 -6546.64 -118.63 23.3148 -114.348 -6350.78 78.4415 -10.8612 108.962 -6359.02 ENERGY: 317 72.7169 224.3704 664.8228 9.4525 -172055.0481 13914.9017 18.2033 0.0000 0.0000 -157150.5806 0.0000 -157150.5806 -157150.5806 0.0000 16305.6948 -6418.8121 431909.7779 16305.6948 -6418.8121 PRESSURE: 318 16115.5 -112.959 114.322 -128.652 16573.2 11.5674 111.837 11.8243 16352.5 GPRESSURE: 318 -6566.7 -148.835 7.86619 -141.364 -6327.09 64.6624 -32.1584 102.123 -6308.79 ENERGY: 318 124.7979 235.1458 665.2085 10.8432 -172194.0011 13985.5208 18.2859 0.0000 0.0000 -157154.1991 0.0000 -157154.1991 -157154.1991 0.0000 16347.0615 -6400.8635 431909.7779 16347.0615 -6400.8635 PRESSURE: 319 16116.6 -141.229 93.5583 -156.68 16619.7 -2.04127 90.6552 -1.63201 16419.5 GPRESSURE: 319 -6596.01 -183.271 -12.4103 -172.609 -6301.59 48.8388 -58.1611 92.9571 -6258.56 ENERGY: 319 250.0011 260.4474 666.1035 13.2725 -172325.2628 14065.6803 18.4317 0.0000 0.0000 -157051.3262 0.0000 -157051.3262 -157051.3262 0.0000 16385.2775 -6385.3892 431909.7779 16385.2775 -6385.3892 LINE MINIMIZER BRACKET: DX 0.000722702 0.000722702 DU -3.61851 102.873 DUDX -78336.6 68514 216146 PRESSURE: 320 16111.7 -101.274 122.255 -117.078 16552.1 17.0848 119.965 17.2688 16320.9 GPRESSURE: 320 -6556.15 -134.237 15.6619 -128.249 -6338.32 71.3588 -21.6525 105.612 -6332.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 91.3432 228.3779 664.9651 10.0644 -172130.1743 13951.4657 18.2396 0.0000 0.0000 -157165.7184 0.0000 -157165.7184 -157165.7184 0.0000 16328.2165 -6408.8711 431909.7779 16328.2165 -6408.8711 LINE MINIMIZER BRACKET: DX 0.00038596 0.000336742 DU -15.1379 11.5194 DUDX -78336.6 -19.2028 68514 LINE MINIMIZER REDUCING GRADIENT FROM 197030 TO 197.03 PRESSURE: 321 16227 -50.702 151.528 -66.1376 16632.5 41.7165 148.433 42.0871 16368.7 GPRESSURE: 321 -6456.16 -77.7368 43.943 -57.8623 -6277.41 84.0212 21.2675 138.42 -6320.58 ENERGY: 321 80.5783 225.5530 664.4298 8.4761 -172355.2168 14057.3514 18.4006 0.0000 0.0000 -157300.4276 0.0000 -157300.4276 -157300.4276 0.0000 16409.3999 -6351.3816 431909.7779 16409.3999 -6351.3816 PRESSURE: 322 16331.5 -3.52117 172.848 -18.588 16713.5 62.5923 168.947 63.1509 16411.6 GPRESSURE: 322 -6368.09 -24.482 64.8774 9.20268 -6215.36 94.0313 56.6418 168.139 -6312.68 ENERGY: 322 200.5878 253.3751 664.7798 8.6450 -172563.8757 14182.0460 18.7173 0.0000 0.0000 -157235.7246 0.0000 -157235.7246 -157235.7246 0.0000 16485.5431 -6298.7109 431909.7779 16485.5431 -6298.7109 LINE MINIMIZER BRACKET: DX 0.0011844 0.0011844 DU -134.709 64.703 DUDX -197030 -30003.4 139772 PRESSURE: 323 16246.3 -42.0951 155.912 -57.4659 16646.8 45.6835 152.672 46.0863 16376.6 GPRESSURE: 323 -6439.73 -68.0606 48.2166 -45.7352 -6266.55 85.9799 28.1141 143.907 -6318.98 ENERGY: 323 92.2902 228.2719 664.4276 8.3783 -172393.4512 14078.0231 18.4454 0.0000 0.0000 -157303.6147 0.0000 -157303.6147 -157303.6147 0.0000 16423.2161 -6341.7519 431909.7779 16423.2161 -6341.7519 LINE MINIMIZER BRACKET: DX 0.000209942 0.000974457 DU -3.18716 67.8901 DUDX -30003.4 -130.7 139772 LINE MINIMIZER REDUCING GRADIENT FROM 200273 TO 200.273 PRESSURE: 324 16288.7 -87.9264 123.112 -102.703 16693.8 32.1632 119.264 33.2027 16480.2 GPRESSURE: 324 -6440.45 -131.971 14.0294 -107.672 -6261.28 65.7325 -23.076 114.905 -6236.7 ENERGY: 324 87.7124 221.2852 664.8809 7.3650 -172632.5602 14196.0613 18.5353 0.0000 0.0000 -157436.7202 0.0000 -157436.7202 -157436.7202 0.0000 16487.5578 -6312.8109 431909.7779 16487.5578 -6312.8109 PRESSURE: 325 16319.6 -137.086 84.1445 -151.269 16736.5 15.5276 79.6916 17.2062 16582.7 GPRESSURE: 325 -6452.54 -199.884 -25.2323 -173.761 -6260.05 43.5772 -79.1855 83.7649 -6154.55 ENERGY: 325 208.8774 248.0781 666.9492 10.5965 -172854.7139 14332.5903 18.8164 0.0000 0.0000 -157368.8060 0.0000 -157368.8060 -157368.8060 0.0000 16546.2619 -6289.0492 431909.7779 16546.2619 -6289.0492 LINE MINIMIZER BRACKET: DX 0.00116175 0.00116175 DU -133.105 67.9141 DUDX -200273 -28537.2 145890 PRESSURE: 326 16294.5 -95.7563 117.138 -110.432 16701.1 29.6443 113.193 30.791 16497.1 GPRESSURE: 326 -6441.7 -142.838 7.92992 -118.216 -6260.85 62.2163 -31.9439 109.952 -6223.26 ENERGY: 326 98.9978 223.3333 665.1098 7.6035 -172670.1904 14217.1326 18.5682 0.0000 0.0000 -157439.4451 0.0000 -157439.4451 -157439.4451 0.0000 16497.5357 -6308.6038 431909.7779 16497.5357 -6308.6038 LINE MINIMIZER BRACKET: DX 0.000190543 0.000971202 DU -2.72493 70.6391 DUDX -28537.2 -135.548 145890 LINE MINIMIZER REDUCING GRADIENT FROM 192066 TO 192.066 PRESSURE: 327 16394.7 -59.891 138.434 -74.1637 16784 36.5813 134.062 38.2412 16564 GPRESSURE: 327 -6366.52 -100.922 32.6921 -74.2878 -6203.86 75.2058 -5.63289 119.252 -6184.38 ENERGY: 327 86.7720 224.1865 665.3700 8.4443 -172875.9818 14319.7368 18.6518 0.0000 0.0000 -157552.8204 0.0000 -157552.8204 -157552.8204 0.0000 16580.8758 -6251.5839 431909.7779 16580.8758 -6251.5839 PRESSURE: 328 16480.5 -27.0685 154.402 -40.9369 16863.2 41.0775 149.605 43.2494 16629.5 GPRESSURE: 328 -6304.69 -61.7751 52.7086 -33.1269 -6149.42 86.1594 15.8583 126.337 -6145.95 ENERGY: 328 185.3788 247.6713 666.3310 10.7363 -173069.5249 14434.6708 18.8457 0.0000 0.0000 -157505.8910 0.0000 -157505.8910 -157505.8910 0.0000 16657.7338 -6200.0226 431909.7779 16657.7338 -6200.0226 LINE MINIMIZER BRACKET: DX 0.0010048 0.0010048 DU -113.375 46.9294 DUDX -192066 -33301.3 127060 PRESSURE: 329 16413.7 -52.8137 142.211 -67.0011 16800.7 37.7151 137.754 39.4818 16577.7 GPRESSURE: 329 -6352.58 -92.5565 37.2624 -65.4938 -6192.34 77.6513 -0.738178 120.912 -6176.37 ENERGY: 329 98.1653 227.2160 665.5124 8.8020 -172917.2864 14342.6040 18.6830 0.0000 0.0000 -157556.3035 0.0000 -157556.3035 -157556.3035 0.0000 16597.3858 -6240.4290 431909.7779 16597.3858 -6240.4290 LINE MINIMIZER BRACKET: DX 0.000209116 0.000795687 DU -3.48314 50.4125 DUDX -33301.3 -70.2425 127060 LINE MINIMIZER REDUCING GRADIENT FROM 209390 TO 209.39 PRESSURE: 330 16505.3 -72.6834 142.122 -86.5236 16882.5 55.11 137.233 57.4123 16676.7 GPRESSURE: 330 -6300.72 -108.489 36.4157 -82.9799 -6143.54 96.5157 13.585 147.438 -6122.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 87.6915 228.2542 665.4052 8.3970 -173188.1189 14482.0046 18.8062 0.0000 0.0000 -157697.5602 0.0000 -157697.5602 -157697.5602 0.0000 16688.1894 -6188.9568 431909.7779 16688.1894 -6188.9568 PRESSURE: 331 16588 -95.3477 137.838 -108.84 16962.1 68.8011 132.515 71.6395 16775.9 GPRESSURE: 331 -6256.3 -127.41 32.2924 -103.664 -6094.68 112.4 24.8662 170.796 -6065.36 ENERGY: 331 217.6153 259.7588 666.5462 10.8112 -173436.1188 14643.7342 19.1180 0.0000 0.0000 -157618.5349 0.0000 -157618.5349 -157618.5349 0.0000 16775.3360 -6138.7819 431909.7779 16775.3360 -6138.7819 LINE MINIMIZER BRACKET: DX 0.00119456 0.00119456 DU -141.257 79.0253 DUDX -209390 -26612.6 159540 PRESSURE: 332 16517.7 -75.775 141.762 -89.5643 16894 57.2854 136.809 59.6665 16690.9 GPRESSURE: 332 -6293.99 -111.042 36.0215 -85.7535 -6136.62 98.9658 15.3872 150.981 -6114.64 ENERGY: 332 97.7187 230.8936 665.4927 8.5701 -173225.1602 14503.7590 18.8394 0.0000 0.0000 -157699.8867 0.0000 -157699.8867 -157699.8867 0.0000 16700.8519 -6181.7498 431909.7779 16700.8519 -6181.7498 LINE MINIMIZER BRACKET: DX 0.000171345 0.00102321 DU -2.32647 81.3517 DUDX -26612.6 -151.464 159540 LINE MINIMIZER REDUCING GRADIENT FROM 243649 TO 243.649 PRESSURE: 333 16680.9 -51.8843 126.264 -65.3255 17019.4 38.9135 120.762 41.721 16814.5 GPRESSURE: 333 -6170.41 -83.5554 23.5628 -70.9906 -6048.66 77.512 -6.77505 120.441 -6030.78 ENERGY: 333 85.5244 230.5503 664.7012 8.9084 -173547.8450 14687.3805 18.9546 0.0000 0.0000 -157851.8254 0.0000 -157851.8254 -157851.8254 0.0000 16838.2639 -6083.2818 431909.7779 16838.2639 -6083.2818 PRESSURE: 334 16845.6 -28.4682 104.328 -41.5609 17142.6 16.3625 98.2755 19.5925 16938.8 GPRESSURE: 334 -6043.3 -56.3803 5.67283 -57.0134 -5959.86 53.2658 -34.1206 86.8924 -5942.44 ENERGY: 334 243.9039 273.3937 666.1138 13.7403 -173835.3806 14905.8976 19.3212 0.0000 0.0000 -157713.0102 0.0000 -157713.0102 -157713.0102 0.0000 16975.6514 -5981.8679 431909.7779 16975.6514 -5981.8679 LINE MINIMIZER BRACKET: DX 0.00121011 0.00121011 DU -151.939 138.815 DUDX -243649 -6428.69 237420 PRESSURE: 335 16697.2 -49.5452 124.353 -62.9516 17031.8 36.8491 118.797 39.6963 16826.8 GPRESSURE: 335 -6157.95 -80.8732 22.0072 -69.5593 -6039.87 75.2104 -9.27089 117.244 -6022.24 ENERGY: 335 93.7033 232.8721 664.7457 9.1894 -173578.2665 14707.5779 18.9800 0.0000 0.0000 -157851.1982 0.0000 -157851.1982 -157851.1982 0.0000 16851.9331 -6073.3552 431909.7779 16851.9331 -6073.3552 LINE MINIMIZER BRACKET: DX 0.00121011 0.000121011 DU -151.939 0.627272 DUDX -243649 -6428.69 17590.4 PRESSURE: 336 16685.4 -51.2506 125.733 -64.6835 17022.9 38.3445 120.216 41.1619 16817.9 GPRESSURE: 336 -6166.97 -82.8416 23.1287 -70.5969 -6046.19 76.8707 -7.46099 119.577 -6028.4 ENERGY: 336 87.6163 231.1480 664.7113 8.9816 -173556.2828 14692.9458 18.9614 0.0000 0.0000 -157851.9184 0.0000 -157851.9184 -157851.9184 0.0000 16842.0630 -6080.5211 431909.7779 16842.0630 -6080.5211 LINE MINIMIZER BRACKET: DX 3.34966e-05 8.75145e-05 DU -0.0929915 0.720263 DUDX -6428.69 174.461 17590.4 LINE MINIMIZER REDUCING GRADIENT FROM 185767 TO 185.767 PRESSURE: 337 16813.6 -80.3773 134.917 -92.6153 17181.4 52.8005 129 56.081 16985.9 GPRESSURE: 337 -6109.48 -108.595 27.8662 -108.47 -5946.26 95.1417 13.7952 131.505 -5914.12 ENERGY: 337 103.4215 228.9335 663.9690 9.6365 -173892.3524 14887.9703 19.1451 0.0000 0.0000 -157979.2766 0.0000 -157979.2766 -157979.2766 0.0000 16993.6272 -5989.9566 431909.7779 16993.6272 -5989.9566 PRESSURE: 338 16940.6 -109.155 139.161 -120.197 17334 59.4985 132.847 63.24 17150.9 GPRESSURE: 338 -6051.63 -133.816 28.9775 -146.076 -5849.64 107.179 31.8307 137.49 -5799.94 ENERGY: 338 324.1287 280.8581 665.7106 16.9050 -174189.0446 15120.5768 19.6862 0.0000 0.0000 -157761.1793 0.0000 -157761.1793 -157761.1793 0.0000 17141.8345 -5900.4048 431909.7779 17141.8345 -5900.4048 LINE MINIMIZER BRACKET: DX 0.00160199 0.00160199 DU -127.358 218.097 DUDX -185767 27506.5 245338 PRESSURE: 339 16797.3 -76.6594 134.024 -89.0505 17161.5 51.3759 128.16 54.5985 16964.5 GPRESSURE: 339 -6116.78 -105.362 27.4647 -103.595 -5958.76 93.119 11.2534 130.336 -5928.73 ENERGY: 339 89.9198 226.1621 663.9233 9.1813 -173851.3277 14860.9366 19.1014 0.0000 0.0000 -157982.1032 0.0000 -157982.1032 -157982.1032 0.0000 16974.4300 -6001.4227 431909.7779 16974.4300 -6001.4227 LINE MINIMIZER BRACKET: DX 0.00139609 0.000205899 DU -130.185 2.82665 DUDX -185767 -218.521 27506.5 PRESSURE: 340 16798.9 -77.0311 134.112 -89.4086 17163.4 51.5154 128.244 54.7443 16966.6 GPRESSURE: 340 -6116.05 -105.69 27.5012 -104.081 -5957.53 93.3209 11.5062 130.457 -5927.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 91.1172 226.3980 663.9261 9.2219 -173855.4902 14863.6112 19.1055 0.0000 0.0000 -157982.1104 0.0000 -157982.1104 -157982.1104 0.0000 16976.3410 -6000.2851 431909.7779 16976.3410 -6000.2851 LINE MINIMIZER BRACKET: DX 2.05899e-05 0.000185309 DU -0.00714458 2.8338 DUDX -218.521 2544.1 27506.5 PRESSURE: 341 16798.2 -76.8646 134.071 -89.249 17162.6 51.4492 128.205 54.6758 16965.7 GPRESSURE: 341 -6116.38 -105.537 27.4805 -103.866 -5958.06 93.228 11.3918 130.395 -5927.93 ENERGY: 341 90.5862 226.2931 663.9248 9.2039 -173853.6858 14862.4343 19.1037 0.0000 0.0000 -157982.1399 0.0000 -157982.1399 -157982.1399 0.0000 16975.4956 -6000.7917 431909.7779 16975.4956 -6000.7917 LINE MINIMIZER BRACKET: DX 1.15306e-05 9.05932e-06 DU -0.0366381 0.0294935 DUDX -218.521 1328.08 2544.1 PRESSURE: 342 16798.1 -76.83 134.063 -89.216 17162.4 51.4471 128.198 54.673 16965.5 GPRESSURE: 342 -6116.45 -105.509 27.477 -103.821 -5958.18 93.2219 11.3717 130.399 -5928.06 ENERGY: 342 90.4873 226.2736 663.9246 9.2005 -173853.3723 14862.2105 19.1034 0.0000 0.0000 -157982.1724 0.0000 -157982.1724 -157982.1724 0.0000 16975.3274 -6000.8954 431909.7779 16975.3274 -6000.8954 LINE MINIMIZER BRACKET: DX 9.83116e-06 1.6994e-06 DU -0.0691581 0.03252 DUDX -218.521 1100.06 1328.08 PRESSURE: 343 16798 -76.8182 134.056 -89.2057 17162.3 51.4335 128.188 54.6593 16965.4 GPRESSURE: 343 -6116.48 -105.497 27.4761 -103.804 -5958.24 93.2054 11.353 130.386 -5928.12 ENERGY: 343 90.4302 226.2624 663.9244 9.1986 -173853.1680 14862.0832 19.1032 0.0000 0.0000 -157982.1660 0.0000 -157982.1660 -157982.1660 0.0000 16975.2398 -6000.9466 431909.7779 16975.2398 -6000.9466 LINE MINIMIZER BRACKET: DX 9.83116e-07 1.6994e-06 DU -0.00638179 0.03252 DUDX 968.217 1100.06 1328.08 PRESSURE: 344 16798.1 -76.8302 134.063 -89.2159 17162.4 51.4475 128.198 54.6726 16965.5 GPRESSURE: 344 -6116.45 -105.509 27.4769 -103.821 -5958.18 93.2223 11.3717 130.399 -5928.06 ENERGY: 344 90.4873 226.2736 663.9246 9.2005 -173853.3720 14862.2106 19.1034 0.0000 0.0000 -157982.1720 0.0000 -157982.1720 -157982.1720 0.0000 16975.3272 -6000.8956 431909.7779 16975.3272 -6000.8956 LINE MINIMIZER REDUCING GRADIENT FROM 184733 TO 184.733 PRESSURE: 345 16927.6 -32.9419 139.681 -44.5766 17269.1 41.103 133.409 44.6113 17070.4 GPRESSURE: 345 -6018.9 -54.7373 28.3741 -66.5179 -5885.3 87.2022 13.9827 105.73 -5859.04 ENERGY: 345 89.6180 227.8049 663.3601 9.5086 -174091.3513 14996.2862 19.2141 0.0000 0.0000 -158085.5593 0.0000 -158085.5593 -158085.5593 0.0000 17089.0398 -5921.0779 431909.7779 17089.0398 -5921.0779 PRESSURE: 346 17049.2 11.0747 144.625 0.191178 17366.3 28.3838 137.947 32.1733 17176.1 GPRESSURE: 346 -5927.75 -4.32289 28.7404 -29.4146 -5820.13 78.9928 16.1053 78.8971 -5786.47 ENERGY: 346 223.4955 257.6757 664.0740 12.4459 -174308.7283 15148.1391 19.5062 0.0000 0.0000 -157983.3919 0.0000 -157983.3919 -157983.3919 0.0000 17197.1959 -5844.7809 431909.7779 17197.1959 -5844.7809 LINE MINIMIZER BRACKET: DX 0.00111182 0.00111182 DU -103.387 102.167 DUDX -184733 -951.544 185150 PRESSURE: 347 16940.1 -28.5531 140.203 -40.1092 17279.2 39.9315 133.889 43.4705 17080.9 GPRESSURE: 347 -6009.53 -49.6937 28.4273 -62.7985 -5878.44 86.4658 14.2116 103.144 -5851.98 ENERGY: 347 96.9641 229.4931 663.3753 9.6850 -174114.0335 15010.6441 19.2351 0.0000 0.0000 -158084.6368 0.0000 -158084.6368 -158084.6368 0.0000 17100.0833 -5913.3167 431909.7779 17100.0833 -5913.3167 LINE MINIMIZER BRACKET: DX 0.00111182 0.000111182 DU -103.387 0.922492 DUDX -184733 -951.544 17536.3 PRESSURE: 348 16928.9 -32.5058 139.745 -44.1326 17270.1 40.9876 133.471 44.4967 17071.5 GPRESSURE: 348 -6017.94 -54.2447 28.3901 -66.1338 -5884.57 87.1238 14.0208 105.478 -5858.33 ENERGY: 348 90.2917 227.9600 663.3612 9.5251 -174093.5839 14997.7146 19.2161 0.0000 0.0000 -158085.5153 0.0000 -158085.5153 -158085.5153 0.0000 17090.1660 -5920.2793 431909.7779 17090.1660 -5920.2793 LINE MINIMIZER BRACKET: DX 0.00111182 1.11182e-05 DU -103.387 0.0440493 DUDX -184733 -951.544 881.575 PRESSURE: 349 16927.8 -32.9027 139.688 -44.5359 17269.2 41.0967 133.414 44.6035 17070.5 GPRESSURE: 349 -6018.79 -54.7015 28.3753 -66.4741 -5885.2 87.1913 13.9861 105.714 -5858.96 ENERGY: 349 89.6845 227.8194 663.3604 9.5102 -174091.5636 14996.4328 19.2143 0.0000 0.0000 -158085.5421 0.0000 -158085.5421 -158085.5421 0.0000 17089.1638 -5920.9863 431909.7779 17089.1638 -5920.9863 LINE MINIMIZER BRACKET: DX 0.00111182 1.11182e-06 DU -103.387 0.0171933 DUDX -184733 -951.544 -783.308 PRESSURE: 350 16927.6 -32.9497 139.683 -44.5843 17269.1 41.1056 133.411 44.6108 17070.4 GPRESSURE: 350 -6018.9 -54.7507 28.3772 -66.5149 -5885.28 87.199 13.987 105.739 -5859.04 Info: Benchmark time: 1 CPUs 0.0420043 s/step 0.24308 days/ns 159.301 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 89.6177 227.8039 663.3603 9.5086 -174091.3669 14996.2891 19.2141 0.0000 0.0000 -158085.5734 0.0000 -158085.5734 -158085.5734 0.0000 17089.0424 -5921.0741 431909.7779 17089.0424 -5921.0741 LINE MINIMIZER REDUCING GRADIENT FROM 184745 TO 184.745 PRESSURE: 351 17020.8 -78.4294 124.848 -89.3386 17336.5 38.0365 117.997 41.9732 17154.1 GPRESSURE: 351 -5952.2 -106.513 5.49251 -139.606 -5850.26 88.9707 -5.2546 87.3232 -5808.39 ENERGY: 351 93.5960 225.4025 663.7143 8.8102 -174373.1340 15155.2556 19.2440 0.0000 0.0000 -158207.1115 0.0000 -158207.1115 -158207.1115 0.0000 17170.4689 -5870.2868 431909.7779 17170.4689 -5870.2868 PRESSURE: 352 17111.8 -120.131 109.264 -130.313 17397.5 31.7332 101.834 36.0983 17238.9 GPRESSURE: 352 -5885.94 -154.602 -17.7633 -208.918 -5819.12 88.7871 -24.8038 66.9845 -5753.71 ENERGY: 352 247.0347 259.7836 665.5549 11.5540 -174623.0358 15340.0978 19.5219 0.0000 0.0000 -158079.4889 0.0000 -158079.4889 -158079.4889 0.0000 17249.3968 -5819.5887 431909.7779 17249.3968 -5819.5887 LINE MINIMIZER BRACKET: DX 0.0013241 0.0013241 DU -121.538 127.623 DUDX -184745 1705.76 191775 PRESSURE: 353 17011.6 -74.0516 126.352 -85.0321 17330.1 38.4713 119.56 42.3662 17145.8 GPRESSURE: 353 -5958.84 -101.517 7.79009 -132.431 -5853.53 88.8431 -3.33438 89.2461 -5813.59 ENERGY: 353 86.5081 223.9561 663.6125 8.7242 -174346.3902 15138.2505 19.2298 0.0000 0.0000 -158206.1088 0.0000 -158206.1088 -158206.1088 0.0000 17162.4740 -5875.3183 431909.7779 17162.4740 -5875.3183 LINE MINIMIZER BRACKET: DX 0.00013241 0.0013241 DU -1.00271 127.623 DUDX -17132.1 1705.76 191775 PRESSURE: 354 17019.9 -78.0013 124.995 -88.92 17335.8 38.0808 118.151 42.0123 17153.3 GPRESSURE: 354 -5952.88 -106.035 5.72107 -138.872 -5850.56 88.9453 -5.0707 87.5265 -5808.91 ENERGY: 354 92.8183 225.2397 663.7036 8.8001 -174370.4599 15153.5477 19.2424 0.0000 0.0000 -158207.1081 0.0000 -158207.1081 -158207.1081 0.0000 17169.6802 -5870.7801 431909.7779 17169.6802 -5870.7801 LINE MINIMIZER BRACKET: DX 1.3241e-05 0.0013241 DU -0.00347762 127.623 DUDX -211.816 1705.76 191775 PRESSURE: 355 17020.4 -78.2479 124.911 -89.1614 17336.2 38.0568 118.063 41.9924 17153.8 GPRESSURE: 355 -5952.5 -106.314 5.59173 -139.277 -5850.37 88.9497 -5.17669 87.4188 -5808.6 ENERGY: 355 93.2561 225.3305 663.7097 8.8058 -174371.9533 15154.5225 19.2433 0.0000 0.0000 -158207.0854 0.0000 -158207.0854 -158207.0854 0.0000 17170.1366 -5870.4912 431909.7779 17170.1366 -5870.4912 LINE MINIMIZER BRACKET: DX 5.73713e-06 0.0013241 DU -0.0261735 127.623 DUDX 853.995 1705.76 191775 PRESSURE: 356 17020.8 -78.4404 124.847 -89.3494 17336.5 38.0368 117.997 41.9722 17154.1 GPRESSURE: 356 -5952.21 -106.539 5.49679 -139.589 -5850.23 88.9568 -5.25852 87.3336 -5808.38 ENERGY: 356 93.5941 225.4007 663.7144 8.8102 -174373.1149 15155.2608 19.2440 0.0000 0.0000 -158207.0906 0.0000 -158207.0906 -158207.0906 0.0000 17170.4795 -5870.2755 431909.7779 17170.4795 -5870.2755 LINE MINIMIZER REDUCING GRADIENT FROM 189273 TO 189.273 PRESSURE: 357 17161.8 -20.0503 140.417 -30.5342 17466.8 32.9879 133.043 37.6857 17238.3 GPRESSURE: 357 -5839.69 -27.6581 13.8461 -74.0431 -5750.47 95.9892 33.4482 86.3532 -5773.4 ENERGY: 357 93.5032 229.8644 663.1866 8.7760 -174713.6395 15355.6238 19.2963 0.0000 0.0000 -158343.3892 0.0000 -158343.3892 -158343.3892 0.0000 17288.9731 -5787.8500 431909.7779 17288.9731 -5787.8500 PRESSURE: 358 17311.7 44.9351 151.856 34.8766 17591.6 22.3714 143.958 27.8342 17332.1 GPRESSURE: 358 -5714.94 56.308 17.681 -3.34089 -5651.2 98.4959 68.3181 81.1297 -5722.58 ENERGY: 358 270.7225 282.4039 664.8137 13.3057 -175000.7568 15597.5388 19.6733 0.0000 0.0000 -158152.2990 0.0000 -158152.2990 -158152.2990 0.0000 17411.8280 -5696.2398 431909.7779 17411.8280 -5696.2398 LINE MINIMIZER BRACKET: DX 0.00157028 0.00157028 DU -136.299 191.09 DUDX -189273 16581.2 227869 PRESSURE: 359 17147.4 -26.1791 139.049 -36.7061 17454.2 33.7165 131.727 38.3413 17229.5 GPRESSURE: 359 -5851.4 -35.803 13.2249 -80.8064 -5760.3 95.4276 29.7203 86.6241 -5777.53 ENERGY: 359 85.5246 227.2535 663.1420 8.5753 -174681.9673 15333.8400 19.2764 0.0000 0.0000 -158344.3555 0.0000 -158344.3555 -158344.3555 0.0000 17277.0126 -5796.4119 431909.7779 17277.0126 -5796.4119 LINE MINIMIZER BRACKET: DX 0.00141325 0.000157028 DU -137.265 0.966312 DUDX -189273 -4307.49 16581.2 PRESSURE: 360 17150.4 -24.9186 139.329 -35.4371 17456.8 33.5785 131.999 38.2179 17231.3 GPRESSURE: 360 -5849.01 -34.1296 13.3554 -79.4115 -5758.28 95.5514 30.4865 86.5799 -5776.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 87.0214 227.7503 663.1495 8.6129 -174688.5660 15338.2934 19.2803 0.0000 0.0000 -158344.4582 0.0000 -158344.4582 -158344.4582 0.0000 17279.4715 -5794.6571 431909.7779 17279.4715 -5794.6571 LINE MINIMIZER BRACKET: DX 3.23286e-05 0.000124699 DU -0.10272 1.06903 DUDX -4307.49 -26.3572 16581.2 LINE MINIMIZER REDUCING GRADIENT FROM 188777 TO 188.777 PRESSURE: 361 17261.2 -50.3037 115.396 -60.7167 17605.6 23.0837 107.88 28.6762 17370.4 GPRESSURE: 361 -5792.98 -68.5737 -10.7103 -117.385 -5639.69 89.6004 5.37648 73.6046 -5668.17 ENERGY: 361 89.4992 224.7912 662.8224 8.5194 -174948.6575 15490.3673 19.3482 0.0000 0.0000 -158453.3098 0.0000 -158453.3098 -158453.3098 0.0000 17412.4129 -5700.2783 431909.7779 17412.4129 -5700.2783 PRESSURE: 362 17372 -70.0652 87.8504 -80.3745 17745.2 10.8725 80.1514 17.4141 17508.2 GPRESSURE: 362 -5734.01 -96.9828 -38.1127 -149.196 -5527.98 82.8319 -22.8786 59.8001 -5557.21 ENERGY: 362 245.7352 259.7095 663.9064 11.2091 -175174.5197 15667.6096 19.6491 0.0000 0.0000 -158306.7008 0.0000 -158306.7008 -158306.7008 0.0000 17541.7663 -5606.3972 431909.7779 17541.7663 -5606.3972 LINE MINIMIZER BRACKET: DX 0.0012469 0.0012469 DU -108.852 146.609 DUDX -188777 14606.8 221153 PRESSURE: 363 17250.2 -48.0242 117.941 -58.4461 17591.2 24.2005 110.444 29.6977 17356.6 GPRESSURE: 363 -5798.66 -65.4081 -8.16206 -113.857 -5651.19 90.2134 8.00872 74.9353 -5679.11 ENERGY: 363 82.3415 223.3733 662.7910 8.4043 -174924.1600 15474.0770 19.3309 0.0000 0.0000 -158453.8420 0.0000 -158453.8420 -158453.8420 0.0000 17399.3179 -5709.6496 431909.7779 17399.3179 -5709.6496 LINE MINIMIZER BRACKET: DX 0.00112221 0.00012469 DU -109.384 0.532259 DUDX -188777 -5905.4 14606.8 PRESSURE: 364 17253.4 -48.6963 117.213 -59.118 17595.4 23.8723 109.71 29.3946 17360.6 GPRESSURE: 364 -5796.99 -66.3374 -8.88698 -114.893 -5647.83 90.029 7.2531 74.5387 -5675.91 ENERGY: 364 84.2599 223.7447 662.7987 8.4348 -174931.2613 15478.7845 19.3357 0.0000 0.0000 -158453.9029 0.0000 -158453.9029 -158453.9029 0.0000 17403.1427 -5706.9091 431909.7779 17403.1427 -5706.9091 LINE MINIMIZER BRACKET: DX 3.61875e-05 8.85028e-05 DU -0.0609163 0.593175 DUDX -5905.4 33.8857 14606.8 LINE MINIMIZER REDUCING GRADIENT FROM 155130 TO 155.13 PRESSURE: 365 17369.2 -22.7756 111.355 -33.2781 17672.6 14.1322 103.77 20.1813 17457.9 GPRESSURE: 365 -5719.18 -43.8946 -13.346 -97.5447 -5616.17 79.8727 9.63935 56.0869 -5613.72 ENERGY: 365 80.7241 225.3465 662.8449 8.0747 -175147.3974 15590.4677 19.4032 0.0000 0.0000 -158560.5363 0.0000 -158560.5363 -158560.5363 0.0000 17499.9077 -5649.6883 431909.7779 17499.9077 -5649.6883 PRESSURE: 366 17485.3 7.05501 107.932 -3.52868 17741 2.39785 100.269 8.97195 17557 GPRESSURE: 366 -5639.4 -17.6682 -15.0825 -76.2229 -5591.1 68.0568 14.8191 36.0685 -5546.81 ENERGY: 366 171.4798 251.2970 664.0018 10.0032 -175341.0720 15717.4194 19.6421 0.0000 0.0000 -158507.2287 0.0000 -158507.2287 -158507.2287 0.0000 17594.4002 -5592.4369 431909.7779 17594.4002 -5592.4369 LINE MINIMIZER BRACKET: DX 0.0011985 0.0011985 DU -106.633 53.3076 DUDX -155130 -22510.2 111683 PRESSURE: 367 17388.6 -18.0366 110.591 -28.5532 17684.7 12.2984 102.993 18.4368 17474.4 GPRESSURE: 367 -5705.95 -39.7561 -13.8466 -94.2363 -5611.52 77.9997 10.2933 52.8344 -5602.82 ENERGY: 367 89.4230 227.9603 662.9621 8.2373 -175181.5204 15610.6978 19.4313 0.0000 0.0000 -158562.8086 0.0000 -158562.8086 -158562.8086 0.0000 17515.9195 -5640.0987 431909.7779 17515.9195 -5640.0987 LINE MINIMIZER BRACKET: DX 0.000201365 0.000997133 DU -2.27229 55.5799 DUDX -22510.2 -88.9276 111683 LINE MINIMIZER REDUCING GRADIENT FROM 198227 TO 198.227 PRESSURE: 368 17487.5 -26.9353 112.989 -37.3447 17796.2 35.3816 105.221 41.8708 17555.3 GPRESSURE: 368 -5642.75 -55.3728 -13.6227 -101.396 -5535.09 101.76 30.6037 72.9888 -5561.32 ENERGY: 368 83.9688 232.2227 663.2828 9.3527 -175418.2536 15737.1311 19.5147 0.0000 0.0000 -158672.7807 0.0000 -158672.7807 -158672.7807 0.0000 17612.9897 -5579.7192 431909.7779 17612.9897 -5579.7192 PRESSURE: 369 17586.9 -32.4863 119.172 -42.7923 17897.1 54.4785 111.232 61.3197 17641.8 GPRESSURE: 369 -5575.86 -67.9212 -9.16112 -105.146 -5465.74 121.956 55.0708 89.8421 -5510.32 ENERGY: 369 197.5421 265.3696 664.5663 12.6409 -175624.8397 15884.5387 19.8021 0.0000 0.0000 -158580.3801 0.0000 -158580.3801 -158580.3801 0.0000 17708.5959 -5517.3039 431909.7779 17708.5959 -5517.3039 LINE MINIMIZER BRACKET: DX 0.00106132 0.00106132 DU -109.972 92.4007 DUDX -198227 -8666.88 183176 PRESSURE: 370 17497.4 -27.6293 113.439 -38.0321 17806.8 37.4674 105.653 43.9934 17563.7 GPRESSURE: 370 -5636.24 -56.7562 -13.3697 -101.91 -5527.85 103.928 32.8608 74.8223 -5556.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 89.9433 234.2608 663.3683 9.5838 -175440.2824 15750.9104 19.5343 0.0000 0.0000 -158672.6815 0.0000 -158672.6815 -158672.6815 0.0000 17622.6043 -5573.5849 431909.7779 17622.6043 -5573.5849 LINE MINIMIZER BRACKET: DX 0.00106132 0.000106132 DU -109.972 0.0992786 DUDX -198227 -8666.88 10387.5 PRESSURE: 371 17491.9 -27.2442 113.19 -37.6509 17801 36.3253 105.414 42.8322 17559.1 GPRESSURE: 371 -5639.82 -55.9917 -13.5109 -101.621 -5531.8 102.734 31.6182 73.8197 -5559.23 ENERGY: 371 86.5173 233.1057 663.3203 9.4543 -175428.2358 15743.3241 19.5233 0.0000 0.0000 -158672.9909 0.0000 -158672.9909 -158672.9909 0.0000 17617.3331 -5576.9509 431909.7779 17617.3331 -5576.9509 LINE MINIMIZER BRACKET: DX 4.78966e-05 5.82357e-05 DU -0.210172 0.309451 DUDX -8666.88 -83.0037 10387.5 LINE MINIMIZER REDUCING GRADIENT FROM 163537 TO 163.537 PRESSURE: 372 17590.9 -21.5072 106.369 -31.7586 17943.2 22.3619 98.5163 29.4293 17685.7 GPRESSURE: 372 -5574.52 -56.8244 -23.3203 -96.7768 -5418.06 91.1568 17.8481 45.9026 -5467.75 ENERGY: 372 93.6450 232.6622 661.9244 9.5339 -175734.5178 15917.1926 19.6127 0.0000 0.0000 -158799.9471 0.0000 -158799.9471 -158799.9471 0.0000 17739.9180 -5486.7778 431909.7779 17739.9180 -5486.7778 PRESSURE: 373 17694.7 -12.9037 101.604 -22.9997 18086.4 6.59772 93.6699 14.2209 17825.4 GPRESSURE: 373 -5498.99 -55.0034 -30.8561 -89.4189 -5300.65 78.5266 6.59908 17.293 -5354.89 ENERGY: 373 263.1918 283.4424 662.7404 13.9637 -175981.3761 16133.0919 20.0243 0.0000 0.0000 -158604.9216 0.0000 -158604.9216 -158604.9216 0.0000 17868.8648 -5384.8438 431909.7779 17868.8648 -5384.8438 LINE MINIMIZER BRACKET: DX 0.00174872 0.00174872 DU -126.956 195.025 DUDX -163537 18936 205084 PRESSURE: 374 17580.5 -22.2285 106.975 -32.4983 17928.5 23.8477 99.1295 30.854 17672.1 GPRESSURE: 374 -5581.66 -56.8314 -22.4069 -97.3877 -5429.9 92.3436 19.1262 48.7851 -5478.13 ENERGY: 374 85.3205 230.3714 661.9670 9.3230 -175705.5709 15897.3511 19.5885 0.0000 0.0000 -158801.6495 0.0000 -158801.6495 -158801.6495 0.0000 17727.0197 -5496.5643 431909.7779 17727.0197 -5496.5643 LINE MINIMIZER BRACKET: DX 0.00156784 0.000180879 DU -128.659 1.70244 DUDX -163537 -170.463 18936 PRESSURE: 375 17581.5 -22.1464 106.914 -32.4123 17929.9 23.7008 99.0688 30.7142 17673.4 GPRESSURE: 375 -5580.96 -56.8153 -22.4972 -97.317 -5428.73 92.2233 18.9987 48.5021 -5477.11 ENERGY: 375 86.0742 230.5751 661.9617 9.3420 -175708.5191 15899.3138 19.5907 0.0000 0.0000 -158801.6616 0.0000 -158801.6616 -158801.6616 0.0000 17728.2972 -5495.6003 431909.7779 17728.2972 -5495.6003 LINE MINIMIZER BRACKET: DX 1.80879e-05 0.000162791 DU -0.012035 1.71448 DUDX -170.463 1731.32 18936 PRESSURE: 376 17581.2 -22.182 106.94 -32.4498 17929.4 23.764 99.0968 30.7765 17672.9 GPRESSURE: 376 -5581.2 -56.8264 -22.4575 -97.3497 -5429.16 92.2761 19.0496 48.6163 -5477.49 ENERGY: 376 85.8000 230.5009 661.9636 9.3351 -175707.4674 15898.6051 19.5899 0.0000 0.0000 -158801.6728 0.0000 -158801.6728 -158801.6728 0.0000 17727.8346 -5495.9494 431909.7779 17727.8346 -5495.9494 LINE MINIMIZER BRACKET: DX 1.15547e-05 6.53319e-06 DU -0.0233066 0.0112716 DUDX -170.463 1044.18 1731.32 PRESSURE: 377 17581.1 -22.1917 106.951 -32.4589 17929.3 23.7795 99.1048 30.7899 17672.8 GPRESSURE: 377 -5581.28 -56.8303 -22.4455 -97.3597 -5429.28 92.2907 19.0679 48.6466 -5477.6 ENERGY: 377 85.7177 230.4787 661.9641 9.3330 -175707.1243 15898.3904 19.5897 0.0000 0.0000 -158801.6508 0.0000 -158801.6508 -158801.6508 0.0000 17727.6990 -5496.0508 431909.7779 17727.6990 -5496.0508 LINE MINIMIZER BRACKET: DX 1.97064e-06 6.53319e-06 DU -0.0220741 0.0112716 DUDX 836.983 1044.18 1731.32 PRESSURE: 378 17581.2 -22.1818 106.94 -32.4496 17929.4 23.7642 99.0968 30.7765 17672.9 GPRESSURE: 378 -5581.2 -56.8263 -22.4579 -97.3495 -5429.16 92.2762 19.0496 48.6162 -5477.48 ENERGY: 378 85.8000 230.5009 661.9636 9.3351 -175707.4686 15898.6051 19.5899 0.0000 0.0000 -158801.6740 0.0000 -158801.6740 -158801.6740 0.0000 17727.8347 -5495.9494 431909.7779 17727.8347 -5495.9494 LINE MINIMIZER REDUCING GRADIENT FROM 172842 TO 172.842 PRESSURE: 379 17652.1 -6.72832 113.462 -16.7333 17998.7 24.1343 105.741 31.7039 17766.4 GPRESSURE: 379 -5530.03 -41.3557 -16.136 -79.954 -5386.33 89.7535 31.2278 57.0123 -5407.94 ENERGY: 379 94.2822 223.3798 662.2844 8.5809 -175954.3181 16045.4738 19.6997 0.0000 0.0000 -158900.6173 0.0000 -158900.6173 -158900.6173 0.0000 17805.7363 -5441.4350 431909.7779 17805.7363 -5441.4350 PRESSURE: 380 17725.2 13.1357 120.47 3.39396 18060.5 21.4481 112.876 29.5749 17863.9 GPRESSURE: 380 -5473.29 -22.2207 -9.66711 -58.9163 -5347.28 84.0153 43.504 62.3956 -5328.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 255.4230 255.4305 664.0001 10.8183 -176160.9240 16221.2698 20.0536 0.0000 0.0000 -158733.9287 0.0000 -158733.9287 -158733.9287 0.0000 17883.1865 -5382.8873 431909.7779 17883.1865 -5382.8873 LINE MINIMIZER BRACKET: DX 0.00133406 0.00133406 DU -98.9432 166.689 DUDX -172842 24892.1 225528 PRESSURE: 381 17643.1 -8.90648 112.6 -18.9426 17990.5 24.2634 104.867 31.7623 17754.5 GPRESSURE: 381 -5536.71 -43.4907 -16.9464 -82.3463 -5391.44 90.2541 29.649 56.1165 -5417.17 ENERGY: 381 84.8970 222.0600 662.1657 8.5112 -175925.4647 16025.4962 19.6725 0.0000 0.0000 -158902.6621 0.0000 -158902.6621 -158902.6621 0.0000 17796.0255 -5448.4413 431909.7779 17796.0255 -5448.4413 LINE MINIMIZER BRACKET: DX 0.00116645 0.000167615 DU -100.988 2.0448 DUDX -172842 -151.558 24892.1 LINE MINIMIZER REDUCING GRADIENT FROM 154729 TO 154.729 PRESSURE: 382 17710.4 6.54173 111.556 -3.21482 18071.4 22.5993 104.347 30.4127 17846 GPRESSURE: 382 -5496.96 -38.9227 -15.6546 -68.4433 -5334.88 86.9878 37.2422 56.4159 -5359.11 ENERGY: 382 87.1806 226.3073 663.0932 7.7872 -176163.0578 16159.2936 19.7210 0.0000 0.0000 -158999.6748 0.0000 -158999.6748 -158999.6748 0.0000 17875.9390 -5396.9864 431909.7779 17875.9390 -5396.9864 PRESSURE: 383 17782.6 25.2597 111.628 15.7826 18141.2 20.4946 104.949 28.6246 17940.6 GPRESSURE: 383 -5448.25 -30.8572 -13.0547 -51.6232 -5287.17 84.0121 45.8193 57.1507 -5292.95 ENERGY: 383 231.9089 266.1575 665.5113 10.2240 -176362.3378 16319.1743 20.0289 0.0000 0.0000 -158849.3330 0.0000 -158849.3330 -158849.3330 0.0000 17954.7852 -5342.7884 431909.7779 17954.7852 -5342.7884 LINE MINIMIZER BRACKET: DX 0.00141965 0.00141965 DU -97.0128 150.342 DUDX -154729 18503.8 193794 PRESSURE: 384 17703 4.74707 111.622 -5.04075 18063.4 22.7824 104.36 30.5626 17836.2 GPRESSURE: 384 -5501.56 -39.5464 -15.8382 -70.0749 -5340.43 87.307 36.377 56.3379 -5365.63 ENERGY: 384 80.1251 224.1825 662.9229 7.7164 -176139.5100 16143.8437 19.7035 0.0000 0.0000 -159001.0161 0.0000 -159001.0161 -159001.0161 0.0000 17867.5209 -5402.5429 431909.7779 17867.5209 -5402.5429 LINE MINIMIZER BRACKET: DX 0.0012684 0.00015125 DU -98.354 1.34125 DUDX -154729 -80.3292 18503.8 LINE MINIMIZER REDUCING GRADIENT FROM 160336 TO 160.336 PRESSURE: 385 17821.2 16.6478 117.03 6.94669 18218 16.4947 110.642 24.4117 17974.7 GPRESSURE: 385 -5428.3 -38.8319 3.79654 -60.4173 -5224.97 74.8544 40.1893 45.5136 -5261.6 ENERGY: 385 95.3541 227.2023 662.6363 7.9435 -176396.0833 16283.8730 19.7502 0.0000 0.0000 -159099.3239 0.0000 -159099.3239 -159099.3239 0.0000 18004.6605 -5304.9544 431909.7779 18004.6605 -5304.9544 PRESSURE: 386 17943.9 30.5168 126.311 20.902 18367.3 4.91731 120.796 12.973 18118.4 GPRESSURE: 386 -5345.52 -35.8707 27.6083 -49.1759 -5108.56 57.9782 47.5833 30.1794 -5145.45 ENERGY: 386 265.6584 269.1532 664.1106 11.5783 -176605.4812 16456.1224 20.0795 0.0000 0.0000 -158918.7788 0.0000 -158918.7788 -158918.7788 0.0000 18143.2013 -5199.8456 431909.7779 18143.2013 -5199.8456 LINE MINIMIZER BRACKET: DX 0.0014754 0.0014754 DU -98.3078 180.545 DUDX -160336 27560.7 217708 PRESSURE: 387 17803.8 14.7887 115.998 5.07558 18195.8 17.7108 109.484 25.6096 17954.2 GPRESSURE: 387 -5439.48 -39.0417 0.676748 -61.9421 -5241.83 76.9203 39.4026 47.3478 -5277.5 ENERGY: 387 83.4380 224.3133 662.5662 7.6943 -176361.3614 16261.4602 19.7257 0.0000 0.0000 -159102.1636 0.0000 -159102.1636 -159102.1636 0.0000 17984.5942 -5319.6034 431909.7779 17984.5942 -5319.6034 LINE MINIMIZER BRACKET: DX 0.00125955 0.000215853 DU -101.147 2.83965 DUDX -160336 -110.886 27560.7 LINE MINIMIZER REDUCING GRADIENT FROM 163893 TO 163.893 PRESSURE: 388 17926.6 -9.09973 97.6011 -19.3358 18330 14.4259 92.4463 22.6883 18105.2 GPRESSURE: 388 -5372.19 -68.8063 -10.212 -104.298 -5173.7 76.0156 23.1232 39.2991 -5171.61 ENERGY: 388 106.2539 230.1637 663.0877 9.7467 -176644.8587 16423.9877 19.9647 0.0000 0.0000 -159191.6542 0.0000 -159191.6542 -159191.6542 0.0000 18120.5883 -5239.1651 431909.7779 18120.5883 -5239.1651 PRESSURE: 389 18053.9 -30.8374 80.2747 -41.5951 18462.8 6.01683 76.4798 14.64 18268.4 GPRESSURE: 389 -5293.92 -97.4004 -19.4905 -146.03 -5102.54 70.0791 7.27452 26.3046 -5044.61 ENERGY: 389 319.6655 291.0274 665.8374 16.5480 -176863.8133 16631.2061 20.5370 0.0000 0.0000 -158918.9918 0.0000 -158918.9918 -158918.9918 0.0000 18261.7103 -5147.0240 431909.7779 18261.7103 -5147.0240 LINE MINIMIZER BRACKET: DX 0.00163781 0.00163781 DU -89.4906 272.662 DUDX -163893 55215.5 277741 PRESSURE: 390 17895.5 -3.30463 102.119 -13.4075 18296.5 15.726 96.6227 23.8944 18066.2 GPRESSURE: 390 -5389.98 -61.4262 -7.65107 -93.7293 -5190.87 76.6884 27.1599 41.7682 -5200.07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 82.6032 223.4626 662.7475 8.7892 -176579.6228 16379.1415 19.8733 0.0000 0.0000 -159203.0055 0.0000 -159203.0055 -159203.0055 0.0000 18086.0688 -5260.3046 431909.7779 18086.0688 -5260.3046 LINE MINIMIZER BRACKET: DX 0.00122622 0.000411598 DU -100.842 11.3513 DUDX -163893 -265.83 55215.5 PRESSURE: 391 17898.6 -3.88221 101.668 -13.9988 18299.9 15.6216 96.2058 23.8019 18070.1 GPRESSURE: 391 -5388.22 -62.1575 -7.90858 -94.7764 -5189.15 76.6452 26.7588 41.5448 -5197.27 ENERGY: 391 84.4251 223.9745 662.7752 8.8715 -176586.3177 16383.5047 19.8815 0.0000 0.0000 -159202.8852 0.0000 -159202.8852 -159202.8852 0.0000 18089.5131 -5258.2150 431909.7779 18089.5131 -5258.2150 LINE MINIMIZER BRACKET: DX 0.00122622 4.11598e-05 DU -100.842 0.1203 DUDX -163893 -265.83 5261.53 PRESSURE: 392 17895.8 -3.36251 102.073 -13.4678 18296.9 15.7087 96.5786 23.8791 18066.6 GPRESSURE: 392 -5389.79 -61.4988 -7.67296 -93.8353 -5190.69 76.6748 27.119 41.7341 -5199.76 ENERGY: 392 82.7799 223.5122 662.7502 8.7973 -176580.2381 16379.5791 19.8741 0.0000 0.0000 -159202.9452 0.0000 -159202.9452 -159202.9452 0.0000 18086.4304 -5260.0792 431909.7779 18086.4304 -5260.0792 LINE MINIMIZER BRACKET: DX 0.00122622 4.11598e-06 DU -100.842 0.0603121 DUDX -163893 -265.83 286.698 PRESSURE: 393 17895.5 -3.30514 102.122 -13.4112 18296.6 15.7227 96.6263 23.8932 18066.3 GPRESSURE: 393 -5389.96 -61.4302 -7.64333 -93.738 -5190.86 76.6859 27.164 41.7616 -5200.02 ENERGY: 393 82.6208 223.4675 662.7478 8.7900 -176579.6756 16379.1879 19.8734 0.0000 0.0000 -159202.9881 0.0000 -159202.9881 -159202.9881 0.0000 18086.1109 -5260.2778 431909.7779 18086.1109 -5260.2778 LINE MINIMIZER BRACKET: DX 0.00122622 4.11598e-07 DU -100.842 0.0173948 DUDX -163893 -265.83 -210.831 PRESSURE: 394 17895.5 -3.30472 102.119 -13.4081 18296.5 15.7255 96.6226 23.8949 18066.2 GPRESSURE: 394 -5389.98 -61.4263 -7.65119 -93.73 -5190.87 76.6877 27.1596 41.7686 -5200.07 ENERGY: 394 82.6031 223.4626 662.7475 8.7892 -176579.6239 16379.1413 19.8733 0.0000 0.0000 -159203.0068 0.0000 -159203.0068 -159203.0068 0.0000 18086.0687 -5260.3048 431909.7779 18086.0687 -5260.3048 LINE MINIMIZER REDUCING GRADIENT FROM 134812 TO 134.812 PRESSURE: 395 17991 39.7007 125.587 28.8992 18411.9 24.1692 121.321 32.7979 18140.9 GPRESSURE: 395 -5326.45 -9.91231 15.9584 -29.5069 -5100.86 81.645 57.8697 58.8593 -5173.78 ENERGY: 395 95.9670 231.2177 661.9762 8.5285 -176851.0761 16534.7420 20.1389 0.0000 0.0000 -159298.5058 0.0000 -159298.5058 -159298.5058 0.0000 18181.3015 -5200.3642 431909.7779 18181.3015 -5200.3642 PRESSURE: 396 18091.4 83.121 150.631 71.6191 18531.7 29.3549 147.59 38.4414 18226.7 GPRESSURE: 396 -5251.9 41.1371 41.4334 33.6388 -4999.63 84.419 90.147 73.915 -5127.71 ENERGY: 396 277.6571 288.7079 663.3952 13.0218 -177059.1375 16733.5217 20.7177 0.0000 0.0000 -159062.1160 0.0000 -159062.1160 -159062.1160 0.0000 18283.2956 -5126.4116 431909.7779 18283.2956 -5126.4116 LINE MINIMIZER BRACKET: DX 0.00192533 0.00192533 DU -95.499 236.39 DUDX -134812 36060.2 210298 PRESSURE: 397 17970.6 30.6102 120.525 19.9565 18387.3 22.6652 115.998 31.2004 18124.4 GPRESSURE: 397 -5340.6 -20.6904 10.8147 -42.9654 -5120.67 80.7602 51.3086 55.4361 -5180.82 ENERGY: 397 79.1628 225.4564 661.9536 8.1930 -176799.1829 16498.5567 20.0570 0.0000 0.0000 -159305.8034 0.0000 -159305.8034 -159305.8034 0.0000 18160.7842 -5214.0329 431909.7779 18160.7842 -5214.0329 LINE MINIMIZER BRACKET: DX 0.00152009 0.000405245 DU -102.797 7.29759 DUDX -134812 -251.2 36060.2 PRESSURE: 398 17972.6 31.5196 121.03 20.8506 18389.8 22.8234 116.53 31.3645 18126 GPRESSURE: 398 -5339.22 -19.6066 11.3217 -41.6253 -5118.71 80.8512 51.9665 55.7788 -5180.15 ENERGY: 398 80.5073 225.9326 661.9514 8.2171 -176804.4911 16502.0866 20.0646 0.0000 0.0000 -159305.7315 0.0000 -159305.7315 -159305.7315 0.0000 18162.8244 -5212.6912 431909.7779 18162.8244 -5212.6912 LINE MINIMIZER BRACKET: DX 0.00152009 4.05245e-05 DU -102.797 0.071868 DUDX -134812 -251.2 3365.85 PRESSURE: 399 17970.8 30.6964 120.566 20.0391 18387.6 22.675 116.044 31.2097 18124.5 GPRESSURE: 399 -5340.46 -20.5806 10.8573 -42.8452 -5120.47 80.7613 51.3642 55.4647 -5180.77 ENERGY: 399 79.2939 225.5030 661.9533 8.1953 -176799.7197 16498.9111 20.0578 0.0000 0.0000 -159305.8052 0.0000 -159305.8052 -159305.8052 0.0000 18160.9874 -5213.9001 431909.7779 18160.9874 -5213.9001 LINE MINIMIZER BRACKET: DX 4.05245e-06 3.64721e-05 DU -0.00182057 0.0736886 DUDX -251.2 110.495 3365.85 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 157179 TO 157.179 PRESSURE: 400 17951.5 -38.7775 94.8138 -49.2553 18348.9 14.8756 90.2108 23.2441 18148 GPRESSURE: 400 -5357.97 -100.117 -13.2363 -134.006 -5171.4 71.472 4.5033 39.7163 -5142.44 Info: Benchmark time: 1 CPUs 0.0419342 s/step 0.242675 days/ns 159.309 MB memory TIMING: 400 CPU: 16.8839, 0.0420024/step Wall: 16.8839, 0.0420024/step, 0.00700041 hours remaining, 159.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 139.2429 227.8532 661.7714 7.3311 -176821.3213 16477.1072 19.9763 0.0000 0.0000 -159288.0392 0.0000 -159288.0392 -159288.0392 0.0000 18149.4632 -5223.9325 431909.7779 18149.4632 -5223.9325 LINE MINIMIZER BRACKET: DX 0 0.00113783 DU 0 17.766 DUDX -157179 -157179 188168 PRESSURE: 401 17967.2 -0.42288 107.601 -10.998 18376.1 19.304 103.045 27.7609 18138.7 GPRESSURE: 401 -5342.62 -56.0829 -1.42546 -83.6678 -5137.04 76.5295 28.7356 48.2853 -5159.48 ENERGY: 401 66.6230 218.8856 661.7290 7.5454 -176809.7356 16488.5217 19.9776 0.0000 0.0000 -159346.4533 0.0000 -159346.4533 -159346.4533 0.0000 18160.6574 -5213.0482 431909.7779 18160.6574 -5213.0482 LINE MINIMIZER BRACKET: DX 0.000517504 0.000620321 DU -40.6481 58.4142 DUDX -157179 45.8395 188168 LINE MINIMIZER REDUCING GRADIENT FROM 67399.8 TO 67.3998 PRESSURE: 402 17880.6 21.0684 147.255 10.9401 18243.9 14.3963 142.487 21.9931 18030.8 GPRESSURE: 402 -5434.85 -32.5546 45.2632 -57.8043 -5281.71 58.1922 53.9901 43.8469 -5250.01 ENERGY: 402 201.5805 257.1512 665.1218 15.8169 -176952.5014 16406.0731 20.1505 0.0000 0.0000 -159386.6075 0.0000 -159386.6075 -159386.6075 0.0000 18051.7614 -5322.1858 431909.7779 18051.7614 -5322.1858 PRESSURE: 403 17779.1 41.7091 194.412 32.0246 18088.5 2.34273 189.431 9.07603 17908 GPRESSURE: 403 -5548.04 -11.1467 103.552 -33.7257 -5457.95 34.6989 90.6331 34.4311 -5357.48 ENERGY: 403 643.7708 427.0674 678.6022 47.6426 -177049.6682 16374.1760 21.0325 0.0000 0.0000 -158857.3767 0.0000 -158857.3767 -158857.3767 0.0000 17925.1951 -5454.4894 431909.7779 17925.1951 -5454.4894 LINE MINIMIZER BRACKET: DX 0.00486544 0.00486544 DU -40.1541 529.231 DUDX -67399.8 50624.2 166571 PRESSURE: 404 17919.4 11.9025 129.2 1.58283 18303.6 17.3906 124.521 25.3572 18078.9 GPRESSURE: 404 -5392.66 -42.4699 23.7042 -68.6689 -5215.52 66.7326 41.7558 46.392 -5209.12 ENERGY: 404 105.6348 224.5082 662.3088 9.3567 -176896.4942 16435.1431 19.9892 0.0000 0.0000 -159439.5533 0.0000 -159439.5533 -159439.5533 0.0000 18100.6461 -5272.4351 431909.7779 18100.6461 -5272.4351 LINE MINIMIZER BRACKET: DX 0.00277372 0.00209172 DU -93.1 52.9459 DUDX -67399.8 15.8779 50624.2 LINE MINIMIZER REDUCING GRADIENT FROM 240982 TO 240.982 PRESSURE: 405 17851 3.14857 109.444 -7.62873 18265.6 22.3168 105.138 30.1902 17986.5 GPRESSURE: 405 -5476.32 -52.2645 -8.77188 -74.0179 -5253.32 70.692 36.8093 53.6852 -5335.44 ENERGY: 405 111.9462 231.7601 661.8089 8.5928 -176971.2351 16399.5026 20.1882 0.0000 0.0000 -159537.4362 0.0000 -159537.4362 -159537.4362 0.0000 18034.3479 -5355.0294 431909.7779 18034.3479 -5355.0294 PRESSURE: 406 17752.8 -11.0349 92.7956 -22.2633 18190.9 17.6217 88.861 25.3995 17862.9 GPRESSURE: 406 -5596.81 -69.534 -36.86 -86.9711 -5333.68 67.8498 36.1126 53.9547 -5496.65 ENERGY: 406 419.7464 314.9116 662.9639 10.4541 -177034.1869 16377.0591 20.7908 0.0000 0.0000 -159228.2611 0.0000 -159228.2611 -159228.2611 0.0000 17935.5144 -5475.7121 431909.7779 17935.5144 -5475.7121 LINE MINIMIZER BRACKET: DX 0.00124725 0.00124725 DU -97.8829 309.175 DUDX -240982 84369.5 411624 PRESSURE: 407 17871.6 5.93744 114.272 -4.71784 18278.9 21.9596 109.873 29.8594 18013.4 GPRESSURE: 407 -5451.1 -49.011 -0.773077 -71.9072 -5239.46 70.3115 37.6729 52.4637 -5299.4 ENERGY: 407 81.5517 222.5216 661.7778 8.5401 -176952.9715 16407.4637 20.0979 0.0000 0.0000 -159551.0188 0.0000 -159551.0188 -159551.0188 0.0000 18054.6367 -5329.9881 431909.7779 18054.6367 -5329.9881 LINE MINIMIZER BRACKET: DX 0.00092416 0.000323092 DU -111.465 13.5826 DUDX -240982 -154.653 84369.5 LINE MINIMIZER REDUCING GRADIENT FROM 138801 TO 138.801 PRESSURE: 408 17863.9 30.0835 118.733 18.8042 18251.1 18.8925 114.755 26.3256 18020.3 GPRESSURE: 408 -5480.23 -11.1291 10.1295 -46.9704 -5316.11 68.1988 38.2061 51.2683 -5320.09 ENERGY: 408 132.8583 232.3355 661.4761 9.6737 -177032.0693 16369.9297 20.0769 0.0000 0.0000 -159605.7191 0.0000 -159605.7191 -159605.7191 0.0000 18045.0898 -5372.1412 431909.7779 18045.0898 -5372.1412 PRESSURE: 409 17820.6 48.1396 129.229 36.2385 18185.8 17.1946 125.669 24.1628 18007.2 GPRESSURE: 409 -5551.45 18.4823 27.8179 -30.0545 -5437.54 68.0477 45.5399 52.2309 -5362.63 ENERGY: 409 464.0596 316.5576 665.5122 21.3407 -177097.3867 16345.8208 20.4562 0.0000 0.0000 -159263.6397 0.0000 -159263.6397 -159263.6397 0.0000 18004.5557 -5450.5418 431909.7779 18004.5557 -5450.5418 LINE MINIMIZER BRACKET: DX 0.00182389 0.00182389 DU -54.7003 342.079 DUDX -138801 78757.2 295872 PRESSURE: 410 17870.7 22.0236 116.438 10.9702 18265.5 19.8558 112.306 27.4606 18020.1 GPRESSURE: 410 -5464.84 -23.912 5.4173 -55.0785 -5283.15 68.7613 37.2452 51.4802 -5310.12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 82.0344 220.1085 661.0511 8.0664 -177005.0118 16381.9562 20.0383 0.0000 0.0000 -159631.7570 0.0000 -159631.7570 -159631.7570 0.0000 18052.0946 -5352.7019 431909.7779 18052.0946 -5352.7019 LINE MINIMIZER BRACKET: DX 0.00116344 0.000660445 DU -80.7382 26.0379 DUDX -138801 -26.8964 78757.2 LINE MINIMIZER REDUCING GRADIENT FROM 130974 TO 130.974 PRESSURE: 411 17869.7 -43.3783 89.5455 -54.5628 18291.3 22.8136 85.6631 29.6382 18036.4 GPRESSURE: 411 -5492.21 -93.8135 -18.2965 -136.886 -5290.43 77.043 0.286072 51.9299 -5316.65 ENERGY: 411 131.9850 231.7071 661.2615 10.1082 -177088.1324 16340.0902 19.9541 0.0000 0.0000 -159693.0264 0.0000 -159693.0264 -159693.0264 0.0000 18065.7761 -5366.4306 431909.7779 18065.7761 -5366.4306 PRESSURE: 412 17840.4 -111.293 70.8214 -122.608 18285.1 23.8416 67.1828 29.8898 18037.5 GPRESSURE: 412 -5548.04 -166.449 -33.4558 -221.271 -5329.54 84.3335 -28.0109 51.4022 -5337.45 ENERGY: 412 442.2173 299.7964 663.3165 16.8902 -177154.3496 16313.6053 20.1798 0.0000 0.0000 -159398.3441 0.0000 -159398.3441 -159398.3441 0.0000 18054.3192 -5405.0116 431909.7779 18054.3192 -5405.0116 LINE MINIMIZER BRACKET: DX 0.00183531 0.00183531 DU -61.2693 294.682 DUDX -130974 63862 256746 PRESSURE: 413 17873.1 -21.6251 97.4944 -32.7666 18286.3 22.0655 93.5299 29.1481 18032.7 GPRESSURE: 413 -5480.08 -70.5608 -11.4346 -109.727 -5284.54 74.4434 11.501 51.9091 -5312.94 ENERGY: 413 86.6281 221.7897 660.9865 8.9086 -177062.6992 16352.1060 19.9475 0.0000 0.0000 -159712.3328 0.0000 -159712.3328 -159712.3328 0.0000 18064.0497 -5359.1856 431909.7779 18064.0497 -5359.1856 LINE MINIMIZER BRACKET: DX 0.00123268 0.000602634 DU -80.5758 19.3065 DUDX -130974 76.9005 63862 LINE MINIMIZER REDUCING GRADIENT FROM 159282 TO 159.282 PRESSURE: 414 17815.3 33.5738 146.215 22.4358 18221 27.2708 142.573 33.1389 17927.8 GPRESSURE: 414 -5578.93 -4.64589 42.6758 -30.8015 -5372.58 74.2241 81.3046 74.4496 -5459.67 ENERGY: 414 168.4745 254.5806 662.5402 11.7761 -177221.7400 16312.7523 20.2117 0.0000 0.0000 -159791.4047 0.0000 -159791.4047 -159791.4047 0.0000 17988.0495 -5470.3905 431909.7779 17988.0495 -5470.3905 PRESSURE: 415 17727.2 85.9772 200.487 74.8393 18120.4 24.3015 197.16 28.9541 17813.4 GPRESSURE: 415 -5711.61 55.4361 101.991 42.4397 -5502.46 68.0525 156.534 91.4519 -5612.26 ENERGY: 415 665.7762 410.9010 669.3874 25.0125 -177321.0862 16322.2434 21.1406 0.0000 0.0000 -159206.6249 0.0000 -159206.6249 -159206.6249 0.0000 17887.0143 -5608.7764 431909.7779 17887.0143 -5608.7764 LINE MINIMIZER BRACKET: DX 0.00258001 0.00258001 DU -79.0718 584.78 DUDX -159282 97931.4 354839 PRESSURE: 416 17840.8 12.8737 127.064 1.73348 18250 26.2679 123.299 32.5966 17968.8 GPRESSURE: 416 -5537.25 -29.1214 21.4794 -60.2442 -5334.17 75.0573 54.1106 66.5514 -5403.16 ENERGY: 416 88.3621 227.5266 661.2866 9.4881 -177168.0329 16321.8635 20.0327 0.0000 0.0000 -159839.4735 0.0000 -159839.4735 -159839.4735 0.0000 18019.8760 -5424.8605 431909.7779 18019.8760 -5424.8605 LINE MINIMIZER BRACKET: DX 0.00159749 0.000982522 DU -127.141 48.0688 DUDX -159282 -152.496 97931.4 LINE MINIMIZER REDUCING GRADIENT FROM 178986 TO 178.986 PRESSURE: 417 17776.3 -21.0388 83.0772 -32.8991 18154.4 5.86112 79.9654 11.5401 17954.5 GPRESSURE: 417 -5616.33 -60.5404 -17.0908 -107.646 -5458.89 48.5409 -27.5976 45.3527 -5421.87 ENERGY: 417 141.0933 238.9667 661.5502 10.6658 -177290.8461 16297.0490 20.1357 0.0000 0.0000 -159921.3854 0.0000 -159921.3854 -159921.3854 0.0000 17961.7471 -5499.0314 431909.7779 17961.7471 -5499.0314 PRESSURE: 418 17681.3 -53.8589 33.4358 -66.44 18029.7 -26.2801 30.9721 -21.2585 17930.1 GPRESSURE: 418 -5730.58 -94.1442 -59.7702 -156.649 -5614.81 13.3374 -113.41 16.0659 -5450.54 ENERGY: 418 545.0132 353.9181 666.5320 21.9053 -177365.3143 16311.7968 20.7530 0.0000 0.0000 -159445.3958 0.0000 -159445.3958 -159445.3958 0.0000 17880.3805 -5598.6411 431909.7779 17880.3805 -5598.6411 LINE MINIMIZER BRACKET: DX 0.00202137 0.00202137 DU -81.9119 475.99 DUDX -178986 97564.6 372062 PRESSURE: 419 17802.6 -9.21096 99.2377 -20.816 18191.4 14.4328 95.8999 20.3398 17960.7 GPRESSURE: 419 -5584.47 -49.2397 -3.05291 -90.7005 -5411.2 58.9238 1.73036 53.7401 -5414.19 ENERGY: 419 82.3270 223.0212 660.8950 9.0958 -177252.9053 16301.2258 20.0405 0.0000 0.0000 -159956.2999 0.0000 -159956.2999 -159956.2999 0.0000 17984.8968 -5469.9542 431909.7779 17984.8968 -5469.9542 LINE MINIMIZER BRACKET: DX 0.00130728 0.000714091 DU -116.826 34.9146 DUDX -178986 -41.2175 97564.6 LINE MINIMIZER REDUCING GRADIENT FROM 140275 TO 140.275 PRESSURE: 420 17757 14.4601 124.593 2.71112 18191.6 20.5678 121.634 25.5774 17936.1 GPRESSURE: 420 -5624.15 -19.3702 19.256 -46.2175 -5398.26 55.3761 33.3956 60.2412 -5444.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 117.6319 220.3698 661.0645 9.2378 -177330.3845 16286.8017 19.9821 0.0000 0.0000 -160015.2967 0.0000 -160015.2967 -160015.2967 0.0000 17961.5599 -5488.8340 431909.7779 17961.5599 -5488.8340 PRESSURE: 421 17683 34.7062 154.653 22.8146 18167.2 22.9562 152.075 27.0641 17899.6 GPRESSURE: 421 -5693.87 5.61411 46.4666 -6.27793 -5412.64 48.8019 70.1204 63.5355 -5485.84 ENERGY: 421 387.3403 276.6021 663.6008 15.1837 -177388.6274 16288.7299 20.1638 0.0000 0.0000 -159737.0069 0.0000 -159737.0069 -159737.0069 0.0000 17916.6315 -5530.7823 431909.7779 17916.6315 -5530.7823 LINE MINIMIZER BRACKET: DX 0.00162891 0.00162891 DU -58.9967 278.29 DUDX -140275 67566.8 274068 PRESSURE: 422 17775 7.13018 115.794 -4.57305 18194.2 18.9795 112.712 24.2816 17945.4 GPRESSURE: 422 -5607.92 -28.5382 11.4403 -60.2042 -5399.53 56.8637 22.5134 58.4724 -5433.08 ENERGY: 422 80.2144 214.8576 660.7468 8.5551 -177307.3083 16289.6891 19.9748 0.0000 0.0000 -160033.2705 0.0000 -160033.2705 -160033.2705 0.0000 17971.5100 -5480.1766 431909.7779 17971.5100 -5480.1766 LINE MINIMIZER BRACKET: DX 0.00109868 0.000530229 DU -76.9705 17.9738 DUDX -140275 6.0485 67566.8 LINE MINIMIZER REDUCING GRADIENT FROM 109393 TO 109.393 PRESSURE: 423 17753.3 -20.7659 111.668 -32.3023 18178.8 24.8917 108.803 29.4341 17891.9 GPRESSURE: 423 -5635.78 -65.143 6.22025 -88.9155 -5423.78 56.1354 20.0212 60.3716 -5500.79 ENERGY: 423 100.4921 222.2360 660.5293 8.5052 -177369.7504 16277.0543 20.0694 0.0000 0.0000 -160080.8639 0.0000 -160080.8639 -160080.8639 0.0000 17941.3157 -5520.1173 431909.7779 17941.3157 -5520.1173 PRESSURE: 424 17707.3 -49.7075 111.238 -61.0791 18144.4 28.9558 108.589 32.737 17829.7 GPRESSURE: 424 -5689.06 -103.136 5.70368 -118.624 -5468.36 54.2619 22.2769 61.0266 -5577.73 ENERGY: 424 292.2605 268.6978 662.2539 12.5237 -177421.6485 16274.2102 20.3323 0.0000 0.0000 -159891.3701 0.0000 -159891.3701 -159891.3701 0.0000 17893.7720 -5578.3833 431909.7779 17893.7720 -5578.3833 LINE MINIMIZER BRACKET: DX 0.00151945 0.00151945 DU -47.5935 189.494 DUDX -109393 46754.1 202682 PRESSURE: 425 17762.3 -12.289 112.537 -23.8777 18185.4 23.316 109.607 28.0848 17908.8 GPRESSURE: 425 -5624.78 -54.017 7.31792 -80.1996 -5414.4 56.4772 20.2924 59.9328 -5479.54 ENERGY: 425 76.4126 215.9493 660.3868 8.0914 -177352.1531 16279.8014 20.0234 0.0000 0.0000 -160091.4883 0.0000 -160091.4883 -160091.4883 0.0000 17952.1683 -5506.2398 431909.7779 17952.1683 -5506.2398 LINE MINIMIZER BRACKET: DX 0.00106451 0.000454938 DU -58.2178 10.6243 DUDX -109393 12.2546 46754.1 LINE MINIMIZER REDUCING GRADIENT FROM 91598.8 TO 91.5988 PRESSURE: 426 17753.3 8.17854 115.014 -3.54054 18115.2 8.85494 112.44 13.0804 17908.8 GPRESSURE: 426 -5654.47 -39.2587 15.6817 -64.0107 -5525.62 39.0733 10.1402 46.4961 -5489.33 ENERGY: 426 111.8983 226.7398 661.5277 8.8503 -177427.5194 16270.0543 20.1588 0.0000 0.0000 -160128.2902 0.0000 -160128.2902 -160128.2902 0.0000 17925.7505 -5556.4711 431909.7779 17925.7505 -5556.4711 PRESSURE: 427 17721.4 27.9599 119.882 16.1037 18023.3 -11.6603 117.669 -7.97461 17896.8 GPRESSURE: 427 -5708.8 -26.5454 26.9444 -49.5824 -5660.62 17.3437 2.90439 28.8352 -5511.91 ENERGY: 427 338.3809 285.6595 664.8840 13.7124 -177489.5782 16271.9125 20.4974 0.0000 0.0000 -159894.5315 0.0000 -159894.5315 -159894.5315 0.0000 17880.5123 -5627.1085 431909.7779 17880.5123 -5627.1085 LINE MINIMIZER BRACKET: DX 0.00187498 0.00187498 DU -36.802 233.759 DUDX -91598.8 52397.5 196681 PRESSURE: 428 17759.2 0.790459 113.84 -10.8796 18143.3 14.8028 111.139 19.2268 17910.1 GPRESSURE: 428 -5640.81 -44.4086 12.3079 -69.7099 -5482.34 45.8974 13.5148 51.8574 -5484.28 ENERGY: 428 77.0276 217.1485 660.8515 8.1063 -177401.5720 16272.2581 20.0860 0.0000 0.0000 -160146.0941 0.0000 -160146.0941 -160146.0941 0.0000 17937.5476 -5535.8093 431909.7779 17937.5476 -5535.8093 LINE MINIMIZER BRACKET: DX 0.00119297 0.000682009 DU -54.6058 17.8038 DUDX -91598.8 -40.8788 52397.5 LINE MINIMIZER REDUCING GRADIENT FROM 87146 TO 87.146 PRESSURE: 429 17743.7 -30.4466 107.414 -43.4133 18236.9 34.7401 105.719 38.6516 17940.8 GPRESSURE: 429 -5700.33 -85.4201 10.6882 -85.4772 -5400.16 67.2562 9.12307 85.7488 -5493.26 ENERGY: 429 158.2329 245.0774 662.2446 11.3089 -177505.6318 16250.5845 20.1748 0.0000 0.0000 -160158.0087 0.0000 -160158.0087 -160158.0087 0.0000 17973.8303 -5531.2497 431909.7779 17973.8303 -5531.2497 PRESSURE: 430 17696.2 -62.8386 95.5874 -77.0993 18308.4 45.3892 94.8959 48.7882 17950.2 GPRESSURE: 430 -5795.99 -129.88 5.5092 -104.275 -5347.19 80.9276 0.797435 111.453 -5524.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 552.8403 381.7407 667.7642 24.2028 -177572.7659 16260.3700 20.6816 0.0000 0.0000 -159665.1663 0.0000 -159665.1663 -159665.1663 0.0000 17984.9094 -5555.7745 431909.7779 17984.9094 -5555.7745 LINE MINIMIZER BRACKET: DX 0.00304673 0.00304673 DU -11.9146 492.842 DUDX -87146 79185.4 244103 PRESSURE: 431 17755.1 -15.3863 111.194 -27.7379 18195.1 26.3861 109.02 30.5449 17928.9 GPRESSURE: 431 -5667.41 -65.325 11.9652 -77.5933 -5435.73 58.058 11.7479 70.6199 -5486.17 ENERGY: 431 79.7081 218.7873 661.0019 8.5609 -177460.5584 16256.9324 20.0803 0.0000 0.0000 -160215.4876 0.0000 -160215.4876 -160215.4876 0.0000 17959.6899 -5529.7698 431909.7779 17959.6899 -5529.7698 LINE MINIMIZER BRACKET: DX 0.00159506 0.00145168 DU -69.3935 57.4789 DUDX -87146 20.6073 79185.4 LINE MINIMIZER REDUCING GRADIENT FROM 95013.2 TO 95.0132 PRESSURE: 432 17731.9 4.47566 117.016 -8.68334 18136.8 15.4275 115.455 19.2111 17910.5 GPRESSURE: 432 -5698.73 -40.5754 24.4425 -46.3078 -5518.62 43.1352 25.6725 58.0631 -5509.63 ENERGY: 432 94.7311 223.5094 661.3558 9.0163 -177536.3297 16251.1420 20.0907 0.0000 0.0000 -160276.4845 0.0000 -160276.4845 -160276.4845 0.0000 17926.3956 -5575.6607 431909.7779 17926.3956 -5575.6607 PRESSURE: 433 17689.7 25.4453 122.565 11.4785 18066.8 2.24504 121.619 5.65299 17891.1 GPRESSURE: 433 -5749.7 -16.0113 36.75 -14.8804 -5614.78 26.3316 39.3272 43.5809 -5533.82 ENERGY: 433 255.8448 265.2968 663.6269 13.1773 -177595.3978 16259.2741 20.2191 0.0000 0.0000 -160117.9588 0.0000 -160117.9588 -160117.9588 0.0000 17882.4923 -5632.7668 431909.7779 17882.4923 -5632.7668 LINE MINIMIZER BRACKET: DX 0.00179767 0.00179767 DU -60.9969 158.526 DUDX -95013.2 27106.4 148956 PRESSURE: 434 17738.7 -0.0404981 115.73 -13.0204 18150.7 18.0372 114.034 21.9031 17914.7 GPRESSURE: 434 -5690.08 -46.0616 21.6572 -53.281 -5499.06 46.6033 22.5755 60.9896 -5504.33 ENERGY: 434 78.7890 219.2395 661.1028 8.5974 -177520.9344 16251.2228 20.0782 0.0000 0.0000 -160281.9046 0.0000 -160281.9046 -160281.9046 0.0000 17934.7100 -5564.4937 431909.7779 17934.7100 -5564.4937 LINE MINIMIZER BRACKET: DX 0.0013985 0.000399166 DU -66.4171 5.42012 DUDX -95013.2 -7.90067 27106.4 LINE MINIMIZER REDUCING GRADIENT FROM 108450 TO 108.45 PRESSURE: 435 17726.6 -24.1657 104.294 -37.5263 18138.9 27.6089 102.939 31.055 17880.1 GPRESSURE: 435 -5714.16 -74.5213 12.8359 -81.1252 -5509.22 56.0526 5.39585 67.3399 -5545.98 ENERGY: 435 88.0759 222.8664 660.4246 8.6100 -177580.3554 16247.4514 20.1107 0.0000 0.0000 -160332.8163 0.0000 -160332.8163 -160332.8163 0.0000 17915.1891 -5589.7875 431909.7779 17915.1891 -5589.7875 PRESSURE: 436 17698.7 -45.2977 97.512 -59.0364 18113.1 32.7211 96.4977 35.7479 17841.7 GPRESSURE: 436 -5754.36 -100.454 8.89801 -106.304 -5533.21 61.7729 -6.89801 69.7944 -5591.43 ENERGY: 436 233.8561 254.2245 661.0816 11.3356 -177627.6078 16254.1286 20.2592 0.0000 0.0000 -160192.7222 0.0000 -160192.7222 -160192.7222 0.0000 17884.4903 -5626.3342 431909.7779 17884.4903 -5626.3342 LINE MINIMIZER BRACKET: DX 0.00134997 0.00134997 DU -50.9117 140.094 DUDX -108450 33031.5 174493 PRESSURE: 437 17730.8 -18.7947 106.558 -32.0632 18142.9 25.7677 105.12 29.3128 17888.5 GPRESSURE: 437 -5707.09 -68.0924 14.4727 -74.8567 -5505.63 54.1709 8.9757 66.1951 -5535.92 ENERGY: 437 73.7257 219.5111 660.4634 8.3646 -177567.5679 16247.3897 20.0928 0.0000 0.0000 -160338.0207 0.0000 -160338.0207 -160338.0207 0.0000 17920.7403 -5582.8801 431909.7779 17920.7403 -5582.8801 LINE MINIMIZER BRACKET: DX 0.00103481 0.000315159 DU -56.116 5.20437 DUDX -108450 -10.3328 33031.5 LINE MINIMIZER REDUCING GRADIENT FROM 82718.4 TO 82.7184 PRESSURE: 438 17733.4 -4.46762 118.479 -17.5863 18143.8 23.1746 117.313 26.316 17905.6 GPRESSURE: 438 -5709.97 -50.621 21.9585 -59.5247 -5504.3 52.2385 19.4689 62.0314 -5533.99 ENERGY: 438 99.4639 217.7129 661.2826 8.2226 -177631.1802 16247.3429 20.0427 0.0000 0.0000 -160377.1127 0.0000 -160377.1127 -160377.1127 0.0000 17927.6181 -5582.7522 431909.7779 17927.6181 -5582.7522 PRESSURE: 439 17715.9 11.9069 132.644 -1.05548 18131.9 18.6652 131.752 21.4033 17915.6 GPRESSURE: 439 -5733.24 -32.1866 32.435 -42.8592 -5518.31 48.7406 32.9153 56.2653 -5539.26 ENERGY: 439 271.4868 253.2968 664.6559 12.6934 -177683.3550 16258.4570 20.1275 0.0000 0.0000 -160202.6376 0.0000 -160202.6376 -160202.6376 0.0000 17921.1341 -5596.9391 431909.7779 17921.1341 -5596.9391 LINE MINIMIZER BRACKET: DX 0.00176532 0.00176532 DU -39.092 174.475 DUDX -82718.4 38381.9 159256 PRESSURE: 440 17734.8 -9.23703 114.466 -22.4009 18145 24.2347 113.216 27.5042 17900.9 GPRESSURE: 440 -5706.85 -56.2534 19.273 -64.5319 -5503.05 53.0518 15.8414 63.5611 -5533.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 75.3881 214.2926 660.7406 7.7644 -177612.2809 16246.1634 20.0439 0.0000 0.0000 -160387.8880 0.0000 -160387.8880 -160387.8880 0.0000 17926.8864 -5581.2299 431909.7779 17926.8864 -5581.2299 LINE MINIMIZER BRACKET: DX 0.00120559 0.000559726 DU -49.8673 10.7753 DUDX -82718.4 -13.5658 38381.9 LINE MINIMIZER REDUCING GRADIENT FROM 72558.1 TO 72.5581 PRESSURE: 441 17687.8 -41.4128 138.593 -54.3405 18123.4 40.8109 137.717 43.9314 17893.9 GPRESSURE: 441 -5772.32 -91.9562 52.9818 -101.881 -5547.39 74.0769 31.0287 78.3551 -5554.1 ENERGY: 441 121.7417 231.0322 662.1534 8.9687 -177693.4106 16251.1019 20.0303 0.0000 0.0000 -160398.3823 0.0000 -160398.3823 -160398.3823 0.0000 17901.6822 -5624.6015 431909.7779 17901.6822 -5624.6015 PRESSURE: 442 17612.9 -67.157 161.467 -79.8534 18079.9 53.0207 160.959 55.9889 17877.6 GPRESSURE: 442 -5869.7 -122.444 84.9039 -133.881 -5617.67 91.3219 44.4567 89.4313 -5584.98 ENERGY: 442 377.3299 305.9269 665.9698 15.5323 -177760.8397 16270.8411 20.2308 0.0000 0.0000 -160105.0088 0.0000 -160105.0088 -160105.0088 0.0000 17856.8214 -5690.7850 431909.7779 17856.8214 -5690.7850 LINE MINIMIZER BRACKET: DX 0.00223836 0.00223836 DU -10.4943 293.373 DUDX -72558.1 63051.9 198189 PRESSURE: 443 17713.1 -27.2138 127.512 -40.2498 18136.1 33.6439 126.46 36.8333 17898.4 GPRESSURE: 443 -5737.9 -75.9723 37.4529 -85.1317 -5523.4 64.7582 24.1244 71.9062 -5543.33 ENERGY: 443 74.3629 215.7748 661.1731 7.7398 -177657.3011 16246.9675 20.0100 0.0000 0.0000 -160431.2730 0.0000 -160431.2730 -160431.2730 0.0000 17915.8617 -5601.5436 431909.7779 17915.8617 -5601.5436 LINE MINIMIZER BRACKET: DX 0.00119664 0.00104172 DU -43.385 32.8907 DUDX -72558.1 -52.1276 63051.9 LINE MINIMIZER REDUCING GRADIENT FROM 62364.7 TO 62.3647 PRESSURE: 444 17687.2 -2.82037 110.967 -16.0811 18120.7 12.9879 110.461 16.0327 17891.1 GPRESSURE: 444 -5782.57 -56.9265 16.7402 -58.5717 -5545.17 36.6804 -7.40836 43.7392 -5563.01 ENERGY: 444 107.7271 227.4773 661.7968 8.4598 -177746.7376 16255.2650 20.1158 0.0000 0.0000 -160465.8959 0.0000 -160465.8959 -160465.8959 0.0000 17899.6688 -5630.2510 431909.7779 17899.6688 -5630.2510 PRESSURE: 445 17644.2 28.7466 93.7765 15.263 18087.7 -9.86516 93.8167 -6.96311 17878.6 GPRESSURE: 445 -5846.79 -31.5423 -4.27596 -25.318 -5587.64 7.09931 -39.0783 14.1542 -5588.89 ENERGY: 445 301.5718 288.5171 665.6070 15.2611 -177822.1397 16279.0558 20.4193 0.0000 0.0000 -160251.7076 0.0000 -160251.7076 -160251.7076 0.0000 17870.1862 -5674.4377 431909.7779 17870.1862 -5674.4377 LINE MINIMIZER BRACKET: DX 0.00254786 0.00254786 DU -34.6229 214.188 DUDX -62364.7 35235.5 132977 PRESSURE: 446 17698.5 -12.5077 116.989 -25.6889 18128.3 20.6954 116.289 23.7917 17894.3 GPRESSURE: 446 -5764.18 -64.5623 24.2375 -68.9841 -5534.91 46.9955 3.99281 54.073 -5555.19 ENERGY: 446 77.1054 217.6628 661.1641 7.4917 -177716.1175 16250.5110 20.0548 0.0000 0.0000 -160482.1277 0.0000 -160482.1277 -160482.1277 0.0000 17907.0542 -5618.0925 431909.7779 17907.0542 -5618.0925 LINE MINIMIZER BRACKET: DX 0.0016285 0.000919366 DU -50.8547 16.2318 DUDX -62364.7 -20.011 35235.5 LINE MINIMIZER REDUCING GRADIENT FROM 86498.2 TO 86.4982 PRESSURE: 447 17746.1 -39.5975 140.853 -53.3713 18161.8 38.4381 140.738 41.0327 17900.8 GPRESSURE: 447 -5735.38 -94.1141 51.4473 -98.5046 -5514.75 62.2127 36.9364 80.5985 -5575.01 ENERGY: 447 101.9182 223.0102 661.0803 9.1117 -177801.9797 16258.7585 20.0648 0.0000 0.0000 -160528.0359 0.0000 -160528.0359 -160528.0359 0.0000 17936.2357 -5608.3813 431909.7779 17936.2357 -5608.3813 PRESSURE: 448 17779.5 -58.0761 170.002 -72.4417 18182.7 52.8462 170.475 54.9343 17903.9 GPRESSURE: 448 -5720.79 -115.723 84.562 -119.573 -5507.18 74.6504 75.8131 104.363 -5597.53 ENERGY: 448 285.7626 261.7788 662.3416 14.0023 -177872.6183 16283.6456 20.2181 0.0000 0.0000 -160344.8691 0.0000 -160344.8691 -160344.8691 0.0000 17955.3888 -5608.4986 431909.7779 17955.3888 -5608.4986 LINE MINIMIZER BRACKET: DX 0.00185341 0.00185341 DU -45.9082 183.167 DUDX -86498.2 36930.8 160667 PRESSURE: 449 17733.4 -32.371 133.172 -45.967 18153.1 33.4859 132.879 36.2312 17899.2 GPRESSURE: 449 -5742.48 -86.0777 42.6915 -90.5331 -5519.46 57.966 26.4673 72.9587 -5568.78 ENERGY: 449 77.8734 217.8439 660.9619 8.2896 -177777.8646 16254.5666 20.0468 0.0000 0.0000 -160538.2825 0.0000 -160538.2825 -160538.2825 0.0000 17928.5682 -5610.2383 431909.7779 17928.5682 -5610.2383 LINE MINIMIZER BRACKET: DX 0.00129873 0.000554679 DU -56.1548 10.2465 DUDX -86498.2 -48.1261 36930.8 LINE MINIMIZER REDUCING GRADIENT FROM 97026.9 TO 97.0269 PRESSURE: 450 17752.2 -10.3208 121.345 -24.6372 18156 26.8702 121.511 29.4663 17921.9 GPRESSURE: 450 -5741.34 -54.949 31.5312 -70.6148 -5538.15 60.9541 13.7202 65.9506 -5556.88 Info: Benchmark time: 1 CPUs 0.0421278 s/step 0.243795 days/ns 159.406 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 83.8091 219.3124 660.9174 8.8025 -177856.0916 16270.0480 20.0216 0.0000 0.0000 -160593.1805 0.0000 -160593.1805 -160593.1805 0.0000 17943.3686 -5612.1232 431909.7779 17943.3686 -5612.1232 PRESSURE: 451 17761.8 16.6909 112.226 1.65602 18151 16.0295 112.845 18.4747 17942.1 GPRESSURE: 451 -5750.07 -19.7793 23.6224 -46.2243 -5565.52 59.9893 4.2306 55.0285 -5547.45 ENERGY: 451 191.2798 245.5792 662.3027 11.5845 -177923.8487 16296.2977 20.1069 0.0000 0.0000 -160496.6980 0.0000 -160496.6980 -160496.6980 0.0000 17951.6088 -5621.0129 431909.7779 17951.6088 -5621.0129 LINE MINIMIZER BRACKET: DX 0.00134529 0.00134529 DU -54.898 96.4825 DUDX -97026.9 15399 127756 PRESSURE: 452 17750.2 -13.6405 122.815 -27.8585 18156.1 28.0261 122.917 30.6427 17919 GPRESSURE: 452 -5740.89 -59.4607 32.8757 -73.6103 -5535.03 60.7765 15.2872 67.1424 -5558.34 ENERGY: 452 76.9709 217.6559 660.8369 8.5974 -177845.9426 16267.3082 20.0185 0.0000 0.0000 -160594.5547 0.0000 -160594.5547 -160594.5547 0.0000 17941.7570 -5611.4185 431909.7779 17941.7570 -5611.4185 LINE MINIMIZER BRACKET: DX 0.00116101 0.000184286 DU -56.2722 1.37416 DUDX -97026.9 -7.26279 15399 LINE MINIMIZER REDUCING GRADIENT FROM 83615.5 TO 83.6155 PRESSURE: 453 17721.4 -55.5221 128.643 -70.6551 18134.4 33.8174 129.057 36.9564 17891.9 GPRESSURE: 453 -5793.2 -115.172 52.0507 -120.485 -5563.62 66.2358 15.8953 62.3583 -5587.34 ENERGY: 453 119.6531 235.9456 661.3124 9.8655 -177960.9339 16304.0871 20.0987 0.0000 0.0000 -160609.9715 0.0000 -160609.9715 -160609.9715 0.0000 17915.9091 -5648.0512 431909.7779 17915.9091 -5648.0512 PRESSURE: 454 17670.3 -88.0825 138.424 -104.128 18092.2 35.4197 139.153 39.0775 17854.2 GPRESSURE: 454 -5869.3 -163.572 75.5618 -159.135 -5616.51 68.74 20.9922 54.6097 -5627.95 ENERGY: 454 391.1059 320.1282 664.5648 18.2842 -178054.7747 16363.1522 20.4601 0.0000 0.0000 -160277.0793 0.0000 -160277.0793 -160277.0793 0.0000 17872.2710 -5704.5871 431909.7779 17872.2710 -5704.5871 LINE MINIMIZER BRACKET: DX 0.00224842 0.00224842 DU -15.4168 332.892 DUDX -83615.5 70284.9 226287 PRESSURE: 455 17737.3 -37.5867 125.489 -52.3024 18146.9 31.6941 125.762 34.5936 17905.6 GPRESSURE: 455 -5766.3 -90.6528 42.7829 -100.123 -5547.56 64.122 15.1094 64.9225 -5572.62 ENERGY: 455 72.0242 219.3725 660.7452 8.4383 -177911.1217 16284.6527 20.0273 0.0000 0.0000 -160645.8616 0.0000 -160645.8616 -160645.8616 0.0000 17929.9320 -5628.8283 431909.7779 17929.9320 -5628.8283 LINE MINIMIZER BRACKET: DX 0.00122414 0.00102428 DU -51.3069 35.8901 DUDX -83615.5 -139.006 70284.9 PRESSURE: 456 17735.9 -39.4674 125.764 -54.223 18145.8 31.9501 126.053 34.8736 17904.3 GPRESSURE: 456 -5768.77 -93.1731 43.6643 -102.231 -5548.94 64.3641 15.1501 64.7008 -5573.98 ENERGY: 456 74.6568 220.4096 660.7756 8.5159 -177916.2926 16286.3933 20.0318 0.0000 0.0000 -160645.5097 0.0000 -160645.5097 -160645.5097 0.0000 17928.6962 -5630.5635 431909.7779 17928.6962 -5630.5635 LINE MINIMIZER BRACKET: DX 0.00122414 0.000102428 DU -51.3069 0.351902 DUDX -83615.5 -139.006 6879.13 PRESSURE: 457 17737.2 -37.779 125.52 -52.4978 18146.8 31.7291 125.792 34.6309 17905.5 GPRESSURE: 457 -5766.52 -90.9123 42.8706 -100.333 -5547.69 64.1582 15.118 64.9124 -5572.74 ENERGY: 457 72.2662 219.4700 660.7480 8.4454 -177911.5965 16284.8254 20.0277 0.0000 0.0000 -160645.8138 0.0000 -160645.8138 -160645.8138 0.0000 17929.8253 -5628.9847 431909.7779 17929.8253 -5628.9847 LINE MINIMIZER BRACKET: DX 0.00122414 1.02428e-05 DU -51.3069 0.0477348 DUDX -83615.5 -139.006 562.662 PRESSURE: 458 17737.3 -37.6087 125.497 -52.3246 18146.9 31.6954 125.77 34.5955 17905.6 GPRESSURE: 458 -5766.33 -90.6813 42.7938 -100.143 -5547.57 64.125 15.1178 64.9218 -5572.63 ENERGY: 458 72.0482 219.3822 660.7455 8.4390 -177911.1669 16284.6688 20.0273 0.0000 0.0000 -160645.8559 0.0000 -160645.8559 -160645.8559 0.0000 17929.9235 -5628.8419 431909.7779 17929.9235 -5628.8419 LINE MINIMIZER BRACKET: DX 0.00122414 1.02428e-06 DU -51.3069 0.00562239 DUDX -83615.5 -139.006 -68.9766 PRESSURE: 459 17737.3 -37.5866 125.489 -52.3032 18146.9 31.6937 125.762 34.594 17905.6 GPRESSURE: 459 -5766.3 -90.6529 42.7832 -100.123 -5547.56 64.1217 15.11 64.9229 -5572.62 ENERGY: 459 72.0242 219.3725 660.7452 8.4383 -177911.1222 16284.6525 20.0273 0.0000 0.0000 -160645.8623 0.0000 -160645.8623 -160645.8623 0.0000 17929.9321 -5628.8282 431909.7779 17929.9321 -5628.8282 LINE MINIMIZER REDUCING GRADIENT FROM 63896.4 TO 63.8964 PRESSURE: 460 17777.8 1.44162 143.553 -13.5529 18176.4 21.9015 143.664 24.7791 17938.2 GPRESSURE: 460 -5733.28 -48.5782 61.7014 -53.8444 -5530.36 49.6769 33.0009 50.5762 -5548.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 113.5776 225.0093 661.0436 8.4354 -178004.1213 16312.5792 20.0684 0.0000 0.0000 -160663.4079 0.0000 -160663.4079 -160663.4079 0.0000 17964.1173 -5604.0146 431909.7779 17964.1173 -5604.0146 PRESSURE: 461 17800 49.7469 161.967 34.4731 18186.9 11.2113 161.914 14.0644 17961.5 GPRESSURE: 461 -5722.08 1.81987 80.7417 1.22949 -5534.51 34.678 51.039 36.1302 -5535.06 ENERGY: 461 325.6400 278.0620 664.0434 13.2308 -178085.5243 16353.8850 20.3085 0.0000 0.0000 -160430.3546 0.0000 -160430.3546 -160430.3546 0.0000 17982.8222 -5597.2163 431909.7779 17982.8222 -5597.2163 LINE MINIMIZER BRACKET: DX 0.00224037 0.00224037 DU -17.5456 233.053 DUDX -63896.4 48103.7 159537 PRESSURE: 462 17762.7 -16.4778 135.734 -31.3512 18166 26.232 135.916 29.1211 17925.4 GPRESSURE: 462 -5744.73 -67.6793 53.5059 -74.8 -5535.05 55.9834 25.2619 56.7851 -5557.42 ENERGY: 462 74.7051 216.7998 660.5571 7.8312 -177965.5358 16298.9813 20.0263 0.0000 0.0000 -160686.6350 0.0000 -160686.6350 -160686.6350 0.0000 17951.3622 -5612.4023 431909.7779 17951.3622 -5612.4023 LINE MINIMIZER BRACKET: DX 0.00127703 0.000963348 DU -40.7727 23.2271 DUDX -63896.4 -20.3592 48103.7 LINE MINIMIZER REDUCING GRADIENT FROM 65384.8 TO 65.3848 PRESSURE: 463 17783.3 -61.6504 152.404 -76.5684 18183.7 48.6586 152.462 51.0619 17936 GPRESSURE: 463 -5744.59 -121.593 76.5057 -135.552 -5519.85 90.9426 33.9668 85.4997 -5561.31 ENERGY: 463 119.0422 228.5114 661.8186 7.6834 -178080.8475 16336.7149 19.9467 0.0000 0.0000 -160707.1302 0.0000 -160707.1302 -160707.1302 0.0000 17967.6966 -5608.5850 431909.7779 17967.6966 -5608.5850 PRESSURE: 464 17787.2 -94.1443 168.906 -109.109 18180.1 69.3662 168.841 71.2903 17940.5 GPRESSURE: 464 -5763.78 -164.558 99.7847 -184.885 -5527.52 124.537 43.1831 113.526 -5572.39 ENERGY: 464 348.2811 292.9775 664.9594 11.0936 -178181.6336 16390.6858 20.0563 0.0000 0.0000 -160453.5799 0.0000 -160453.5799 -160453.5799 0.0000 17969.2748 -5621.2297 431909.7779 17969.2748 -5621.2297 LINE MINIMIZER BRACKET: DX 0.00239394 0.00239394 DU -20.4952 253.55 DUDX -65384.8 48456.7 163576 PRESSURE: 465 17776.7 -43.9503 145.35 -58.8521 18178.9 39.339 145.46 41.9483 17932.3 GPRESSURE: 465 -5742.21 -99.9802 66.6963 -111.084 -5523.44 76.2296 30.2219 73.355 -5558.7 ENERGY: 465 77.4680 217.2914 661.0497 7.3160 -178033.5552 16318.7768 19.9574 0.0000 0.0000 -160731.6958 0.0000 -160731.6958 -160731.6958 0.0000 17962.6290 -5608.1157 431909.7779 17962.6290 -5608.1157 LINE MINIMIZER BRACKET: DX 0.00137669 0.00101724 DU -45.0608 24.5657 DUDX -65384.8 -73.8661 48456.7 PRESSURE: 466 17777.5 -45.8278 146.05 -60.7296 18179.5 40.29 146.156 42.8823 17932.8 GPRESSURE: 466 -5742.29 -102.234 67.668 -113.627 -5522.88 77.7186 30.5875 74.5843 -5558.89 ENERGY: 466 80.1164 217.9926 661.1111 7.3241 -178038.3937 16320.4415 19.9548 0.0000 0.0000 -160731.4532 0.0000 -160731.4532 -160731.4532 0.0000 17963.2636 -5608.0189 431909.7779 17963.2636 -5608.0189 LINE MINIMIZER BRACKET: DX 0.00137669 0.000101724 DU -45.0608 0.242641 DUDX -65384.8 -73.8661 4768.13 PRESSURE: 467 17776.8 -44.1298 145.42 -59.0303 18178.9 39.434 145.531 42.0413 17932.4 GPRESSURE: 467 -5742.22 -100.197 66.7923 -111.326 -5523.4 76.3784 30.2567 73.481 -5558.72 ENERGY: 467 77.7177 217.3574 661.0557 7.3165 -178034.0709 16318.9399 19.9572 0.0000 0.0000 -160731.7265 0.0000 -160731.7265 -160731.7265 0.0000 17962.6855 -5608.1118 431909.7779 17962.6855 -5608.1118 LINE MINIMIZER BRACKET: DX 1.01724e-05 9.15518e-05 DU -0.0307191 0.27336 DUDX -73.8661 410.179 4768.13 PRESSURE: 468 17776.7 -44.1065 145.422 -59.0077 18178.9 39.4258 145.533 42.0352 17932.4 GPRESSURE: 468 -5742.22 -100.169 66.7943 -111.3 -5523.39 76.3659 30.2629 73.4687 -5558.72 ENERGY: 468 77.6926 217.3508 661.0551 7.3165 -178034.0079 16318.9246 19.9572 0.0000 0.0000 -160731.7112 0.0000 -160731.7112 -160731.7112 0.0000 17962.6812 -5608.1108 431909.7779 17962.6812 -5608.1108 LINE MINIMIZER BRACKET: DX 1.01724e-06 9.15518e-05 DU -0.0153491 0.27336 DUDX 361.864 410.179 4768.13 PRESSURE: 469 17776.8 -44.1299 145.42 -59.0305 18178.9 39.434 145.531 42.0415 17932.4 GPRESSURE: 469 -5742.22 -100.198 66.7927 -111.326 -5523.4 76.3784 30.2565 73.4812 -5558.72 ENERGY: 469 77.7177 217.3574 661.0557 7.3165 -178034.0704 16318.9399 19.9572 0.0000 0.0000 -160731.7260 0.0000 -160731.7260 -160731.7260 0.0000 17962.6855 -5608.1118 431909.7779 17962.6855 -5608.1118 LINE MINIMIZER REDUCING GRADIENT FROM 86784.3 TO 86.7843 PRESSURE: 470 17777.5 -8.01032 126.653 -23.2426 18186.8 -0.847592 126.833 1.50484 17941.9 GPRESSURE: 470 -5765.82 -66.2192 47.5179 -78.25 -5539.44 30.2587 4.78163 31.4478 -5578.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 99.3556 225.0505 661.5228 8.2132 -178172.1172 16372.5455 20.0477 0.0000 0.0000 -160785.3818 0.0000 -160785.3818 -160785.3818 0.0000 17968.7167 -5628.0531 431909.7779 17968.7167 -5628.0531 PRESSURE: 471 17766 32.1477 110.381 16.5842 18185.7 -45.5171 110.629 -43.4215 17952 GPRESSURE: 471 -5802.09 -29.4847 31.1688 -41.6655 -5565.17 -19.713 -17.5412 -13.9972 -5597.94 ENERGY: 471 269.8088 272.7241 664.3112 13.5759 -178291.7141 16447.0431 20.3311 0.0000 0.0000 -160603.9199 0.0000 -160603.9199 -160603.9199 0.0000 17967.9104 -5655.0648 431909.7779 17967.9104 -5655.0648 LINE MINIMIZER BRACKET: DX 0.00196099 0.00196099 DU -53.6558 181.462 DUDX -86784.3 32299 153072 PRESSURE: 472 17778.5 -18.2036 131.485 -33.3475 18185.6 10.4865 131.647 12.9089 17939.4 GPRESSURE: 472 -5758.1 -75.6846 52.4461 -87.5491 -5534.04 43.1375 11.3752 43.1734 -5573.43 ENERGY: 472 78.7886 219.0501 661.1588 7.5211 -178136.5227 16356.0822 20.0042 0.0000 0.0000 -160793.9179 0.0000 -160793.9179 -160793.9179 0.0000 17967.8336 -5621.8569 431909.7779 17967.8336 -5621.8569 LINE MINIMIZER BRACKET: DX 0.00143017 0.000530822 DU -62.1919 8.53607 DUDX -86784.3 -114.329 32299 PRESSURE: 473 17778.5 -17.2019 131 -32.353 18185.8 9.37431 131.162 11.7909 17939.6 GPRESSURE: 473 -5758.82 -74.7504 51.9519 -86.633 -5534.52 41.8687 10.7137 42.0195 -5573.98 ENERGY: 473 80.3539 219.5182 661.1873 7.5755 -178140.1201 16357.6652 20.0079 0.0000 0.0000 -160793.8121 0.0000 -160793.8121 -160793.8121 0.0000 17967.9565 -5622.4409 431909.7779 17967.9565 -5622.4409 LINE MINIMIZER BRACKET: DX 0.00143017 5.30822e-05 DU -62.1919 0.105793 DUDX -86784.3 -114.329 3119.92 PRESSURE: 474 17778.5 -18.1092 131.449 -33.2538 18185.6 10.3774 131.609 12.7954 17939.4 GPRESSURE: 474 -5758.15 -75.5935 52.4059 -87.4649 -5534.08 43.0134 11.3202 43.0565 -5573.49 ENERGY: 474 78.9402 219.0956 661.1615 7.5264 -178136.8681 16356.2437 20.0045 0.0000 0.0000 -160793.8961 0.0000 -160793.8961 -160793.8961 0.0000 17967.8546 -5621.9071 431909.7779 17967.8546 -5621.9071 LINE MINIMIZER BRACKET: DX 0.00143017 5.30822e-06 DU -62.1919 0.0217511 DUDX -86784.3 -114.329 209.09 PRESSURE: 475 17778.5 -18.1915 131.484 -33.3348 18185.6 10.4829 131.645 12.9061 17939.4 GPRESSURE: 475 -5758.1 -75.6737 52.4432 -87.5368 -5534.03 43.1302 11.3717 43.1707 -5573.43 ENERGY: 475 78.8037 219.0546 661.1590 7.5216 -178136.5469 16356.0990 20.0042 0.0000 0.0000 -160793.9047 0.0000 -160793.9047 -160793.9047 0.0000 17967.8415 -5621.8548 431909.7779 17967.8415 -5621.8548 LINE MINIMIZER BRACKET: DX 0.00143017 5.30822e-07 DU -62.1919 0.0131576 DUDX -86784.3 -114.329 -81.7942 PRESSURE: 476 17778.5 -18.2039 131.484 -33.3474 18185.6 10.4867 131.648 12.9088 17939.4 GPRESSURE: 476 -5758.1 -75.685 52.4456 -87.5489 -5534.04 43.1378 11.3754 43.1735 -5573.43 ENERGY: 476 78.7886 219.0501 661.1588 7.5211 -178136.5239 16356.0822 20.0042 0.0000 0.0000 -160793.9189 0.0000 -160793.9189 -160793.9189 0.0000 17967.8339 -5621.8566 431909.7779 17967.8339 -5621.8566 LINE MINIMIZER REDUCING GRADIENT FROM 95893.9 TO 95.8939 PRESSURE: 477 17853.8 -24.8878 155.853 -40.1984 18221.3 35.1156 156.221 37.5858 17979.6 GPRESSURE: 477 -5702.39 -85.5158 82.4761 -89.2734 -5525.99 66.7763 46.115 78.8684 -5553.76 ENERGY: 477 96.3399 223.2824 660.9758 8.7078 -178264.9458 16411.7625 20.0709 0.0000 0.0000 -160843.8065 0.0000 -160843.8065 -160843.8065 0.0000 18018.2124 -5594.0487 431909.7779 18018.2124 -5594.0487 PRESSURE: 478 17917 -26.6406 183.837 -42.1147 18247.8 54.3553 184.411 56.8759 18015.7 GPRESSURE: 478 -5660.07 -91.8504 116.762 -86.5643 -5527.16 85.4756 85.1586 110.069 -5537.93 ENERGY: 478 269.0020 267.5623 662.4422 12.8784 -178374.7671 16486.7342 20.3131 0.0000 0.0000 -160655.8350 0.0000 -160655.8350 -160655.8350 0.0000 18060.1544 -5575.0555 431909.7779 18060.1544 -5575.0555 LINE MINIMIZER BRACKET: DX 0.0017517 0.0017517 DU -49.8875 187.971 DUDX -95893.9 39109.3 175783 PRESSURE: 479 17833.3 -23.4331 148.45 -38.6935 18212 28.5431 148.756 31.0014 17968.5 GPRESSURE: 479 -5717.05 -83.0066 73.3577 -89.2084 -5527.3 60.4464 35.6345 69.0029 -5558.97 ENERGY: 479 75.3538 217.8886 660.8566 8.0635 -178229.6613 16393.7724 20.0335 0.0000 0.0000 -160853.6929 0.0000 -160853.6929 -160853.6929 0.0000 18004.5645 -5601.1055 431909.7779 18004.5645 -5601.1055 LINE MINIMIZER BRACKET: DX 0.0012449 0.000506797 DU -59.774 9.88644 DUDX -95893.9 -131.854 39109.3 PRESSURE: 480 17835.4 -23.5965 149.179 -38.8623 18212.9 29.2159 149.492 31.6741 17969.6 GPRESSURE: 480 -5715.54 -83.2663 74.257 -89.2333 -5527.15 61.0901 36.6616 69.9995 -5558.43 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 76.8684 218.2761 660.8622 8.1168 -178233.3050 16395.4969 20.0366 0.0000 0.0000 -160853.6480 0.0000 -160853.6480 -160853.6480 0.0000 18005.9526 -5600.3750 431909.7779 18005.9526 -5600.3750 LINE MINIMIZER BRACKET: DX 0.0012449 5.06797e-05 DU -59.774 0.0449285 DUDX -95893.9 -131.854 3783.83 PRESSURE: 481 17833.5 -23.4401 148.527 -38.7011 18212.1 28.6141 148.835 31.0714 17968.6 GPRESSURE: 481 -5716.9 -83.0217 73.4541 -89.1978 -5527.27 60.5157 35.741 69.1063 -5558.93 ENERGY: 481 75.4994 217.9258 660.8571 8.0687 -178230.0384 16393.9411 20.0338 0.0000 0.0000 -160853.7123 0.0000 -160853.7123 -160853.7123 0.0000 18004.6976 -5601.0369 431909.7779 18004.6976 -5601.0369 LINE MINIMIZER BRACKET: DX 5.06797e-06 4.56117e-05 DU -0.0194327 0.0643612 DUDX -131.854 259.821 3783.83 PRESSURE: 482 17833.5 -23.4456 148.517 -38.7062 18212 28.6115 148.824 31.0685 17968.5 GPRESSURE: 482 -5716.93 -83.0276 73.4421 -89.2067 -5527.28 60.5144 35.7249 69.0986 -5558.93 ENERGY: 482 75.4848 217.9221 660.8570 8.0682 -178230.0120 16393.9249 20.0338 0.0000 0.0000 -160853.7212 0.0000 -160853.7212 -160853.7212 0.0000 18004.6820 -5601.0470 431909.7779 18004.6820 -5601.0470 LINE MINIMIZER BRACKET: DX 4.56117e-06 5.06797e-07 DU -0.0282681 0.00883547 DUDX -131.854 220.052 259.821 PRESSURE: 483 17833.4 -23.4494 148.504 -38.7105 18212 28.5957 148.813 31.0529 17968.5 GPRESSURE: 483 -5716.94 -83.0295 73.4229 -89.2171 -5527.28 60.4975 35.7139 69.0811 -5558.93 ENERGY: 483 75.4716 217.9187 660.8570 8.0677 -178229.9496 16393.9079 20.0338 0.0000 0.0000 -160853.6927 0.0000 -160853.6927 -160853.6927 0.0000 18004.6736 -5601.0495 431909.7779 18004.6736 -5601.0495 LINE MINIMIZER BRACKET: DX 4.56117e-07 5.06797e-07 DU -0.0284562 0.00883547 DUDX 185.039 220.052 259.821 PRESSURE: 484 17833.5 -23.4456 148.517 -38.7063 18212 28.6117 148.824 31.0684 17968.5 GPRESSURE: 484 -5716.93 -83.0276 73.4422 -89.2067 -5527.28 60.5145 35.7251 69.0986 -5558.93 ENERGY: 484 75.4848 217.9221 660.8570 8.0682 -178230.0114 16393.9250 20.0338 0.0000 0.0000 -160853.7204 0.0000 -160853.7204 -160853.7204 0.0000 18004.6818 -5601.0473 431909.7779 18004.6818 -5601.0473 LINE MINIMIZER REDUCING GRADIENT FROM 83170.5 TO 83.1705 PRESSURE: 485 17857.6 -1.70564 123.539 -17.0587 18292.2 13.2476 123.929 15.3147 18042.7 GPRESSURE: 485 -5724.65 -56.9346 49.0882 -65.0584 -5464.09 47.94 -2.45162 47.2712 -5495.44 ENERGY: 485 102.0534 223.9316 660.2162 8.4024 -178354.1349 16449.9366 20.0077 0.0000 0.0000 -160889.5872 0.0000 -160889.5872 -160889.5872 0.0000 18064.1549 -5561.3922 431909.7779 18064.1549 -5561.3922 PRESSURE: 486 17866.7 26.3692 97.3406 10.9204 18360.2 -4.79388 97.8103 -3.12113 18110.7 GPRESSURE: 486 -5748.74 -25.568 23.9313 -34.8592 -5415.22 32.6442 -41.4348 23.1962 -5437.6 ENERGY: 486 279.6081 276.1511 661.5991 12.9896 -178462.7467 16521.3178 20.1603 0.0000 0.0000 -160690.9207 0.0000 -160690.9207 -160690.9207 0.0000 18112.5414 -5533.8505 431909.7779 18112.5414 -5533.8505 LINE MINIMIZER BRACKET: DX 0.00183114 0.00183114 DU -35.8667 198.666 DUDX -83170.5 44246.7 173211 PRESSURE: 487 17851 -9.95943 132.321 -25.2819 18265.9 18.8847 132.682 21.0846 18017.8 GPRESSURE: 487 -5720 -66.5808 57.6166 -74.1298 -5484.28 52.5984 10.881 55.0867 -5516.68 ENERGY: 487 75.5172 216.8427 660.2024 7.8048 -178312.8085 16428.8876 19.9965 0.0000 0.0000 -160903.5572 0.0000 -160903.5572 -160903.5572 0.0000 18044.8880 -5573.6528 431909.7779 18044.8880 -5573.6528 LINE MINIMIZER BRACKET: DX 0.00119651 0.000634632 DU -49.8368 13.9701 DUDX -83170.5 -102.736 44246.7 PRESSURE: 488 17851.7 -9.18337 131.456 -24.5075 18268.6 18.334 131.82 20.5228 18020.3 GPRESSURE: 488 -5720.39 -65.6606 56.7762 -73.2749 -5482.2 52.1447 9.55887 54.3172 -5514.53 ENERGY: 488 77.3485 217.3065 660.1926 7.8416 -178317.0592 16430.9086 19.9967 0.0000 0.0000 -160903.4647 0.0000 -160903.4647 -160903.4647 0.0000 18046.8641 -5572.3718 431909.7779 18046.8641 -5572.3718 LINE MINIMIZER BRACKET: DX 0.00119651 6.34632e-05 DU -49.8368 0.0925053 DUDX -83170.5 -102.736 4322.08 PRESSURE: 489 17851.1 -9.88536 132.222 -25.2081 18266.2 18.8214 132.584 21.0212 18018 GPRESSURE: 489 -5720.04 -66.4951 57.5195 -74.0467 -5484.09 52.5447 10.7357 55.002 -5516.48 ENERGY: 489 75.6921 216.8866 660.2013 7.8083 -178313.2534 16429.0866 19.9965 0.0000 0.0000 -160903.5820 0.0000 -160903.5820 -160903.5820 0.0000 18045.0761 -5573.5345 431909.7779 18045.0761 -5573.5345 LINE MINIMIZER BRACKET: DX 6.34632e-06 5.71168e-05 DU -0.0247315 0.117237 DUDX -102.736 339.596 4322.08 PRESSURE: 490 17851 -9.89705 132.231 -25.219 18266.1 18.8308 132.594 21.0321 18018 GPRESSURE: 490 -5720.04 -66.5095 57.5278 -74.0599 -5484.12 52.5537 10.748 55.0153 -5516.49 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 75.6745 216.8822 660.2014 7.8079 -178313.2133 16429.0662 19.9965 0.0000 0.0000 -160903.5845 0.0000 -160903.5845 -160903.5845 0.0000 18045.0546 -5573.5488 431909.7779 18045.0546 -5573.5488 LINE MINIMIZER BRACKET: DX 5.71168e-06 6.34632e-07 DU -0.0273097 0.00257822 DUDX -102.736 295.646 339.596 PRESSURE: 491 17851 -9.89777 132.249 -25.2218 18266.1 18.8445 132.611 21.0446 18018 GPRESSURE: 491 -5720.03 -66.511 57.5475 -74.0636 -5484.14 52.5689 10.7695 55.0298 -5516.51 ENERGY: 491 75.6587 216.8782 660.2015 7.8076 -178313.1765 16429.0455 19.9965 0.0000 0.0000 -160903.5883 0.0000 -160903.5883 -160903.5883 0.0000 18045.0364 -5573.5609 431909.7779 18045.0364 -5573.5609 LINE MINIMIZER BRACKET: DX 5.14052e-06 5.71168e-07 DU -0.0310999 0.00379016 DUDX -102.736 255.855 295.646 PRESSURE: 492 17851 -9.90092 132.258 -25.2242 18266.1 18.8443 132.62 21.0448 18018 GPRESSURE: 492 -5720.02 -66.5106 57.5559 -74.0665 -5484.13 52.5653 10.7859 55.0328 -5516.52 ENERGY: 492 75.6445 216.8747 660.2016 7.8073 -178313.1009 16429.0306 19.9965 0.0000 0.0000 -160903.5457 0.0000 -160903.5457 -160903.5457 0.0000 18045.0338 -5573.5567 431909.7779 18045.0338 -5573.5567 LINE MINIMIZER BRACKET: DX 5.14052e-07 5.71168e-07 DU -0.0426229 0.00379016 DUDX 220.031 255.855 295.646 PRESSURE: 493 17851 -9.89769 132.249 -25.2221 18266.1 18.8444 132.611 21.0448 18018 GPRESSURE: 493 -5720.03 -66.5109 57.5474 -74.0639 -5484.14 52.5688 10.7697 55.0299 -5516.51 ENERGY: 493 75.6587 216.8782 660.2015 7.8076 -178313.1766 16429.0455 19.9965 0.0000 0.0000 -160903.5885 0.0000 -160903.5885 -160903.5885 0.0000 18045.0364 -5573.5609 431909.7779 18045.0364 -5573.5609 LINE MINIMIZER REDUCING GRADIENT FROM 80071.5 TO 80.0715 PRESSURE: 494 17920.2 -55.6163 152.171 -71.1976 18293 8.98067 152.553 10.3767 18020 GPRESSURE: 494 -5677.29 -128.423 85.8664 -130.057 -5482.71 34.9661 37.5746 38.0562 -5537.34 ENERGY: 494 112.5552 236.7946 661.2835 10.0898 -178457.0807 16496.6918 20.0909 0.0000 0.0000 -160919.5749 0.0000 -160919.5749 -160919.5749 0.0000 18077.7613 -5565.7775 431909.7779 18077.7613 -5565.7775 PRESSURE: 495 17964.6 -91.9682 169.239 -107.807 18304.6 -2.41185 169.642 -1.81814 18013.7 GPRESSURE: 495 -5660.93 -182.165 111.106 -176.911 -5499.62 15.6299 61.7626 19.8873 -5565.85 ENERGY: 495 351.6231 310.9489 665.0970 18.3815 -178582.1061 16583.3087 20.3835 0.0000 0.0000 -160632.3634 0.0000 -160632.3634 -160632.3634 0.0000 18094.3045 -5575.4677 431909.7779 18094.3045 -5575.4677 LINE MINIMIZER BRACKET: DX 0.0020765 0.0020765 DU -15.9864 287.212 DUDX -80071.5 64908.3 211629 PRESSURE: 496 17892.4 -36.3185 143.591 -51.7854 18283 13.56 143.965 15.315 18020.3 GPRESSURE: 496 -5693.03 -101.655 73.5449 -106.078 -5480.97 43.0613 25.8832 45.8091 -5526.91 ENERGY: 496 71.3774 220.9171 660.4374 8.3388 -178395.0053 16464.2525 20.0242 0.0000 0.0000 -160949.6579 0.0000 -160949.6579 -160949.6579 0.0000 18065.2213 -5566.9708 431909.7779 18065.2213 -5566.9708 LINE MINIMIZER BRACKET: DX 0.00114834 0.000928161 DU -46.0694 30.083 DUDX -80071.5 -132.961 64908.3 PRESSURE: 497 17895.5 -38.3309 144.473 -53.8073 18284.1 13.1215 144.847 14.84 18020.3 GPRESSURE: 497 -5691.22 -104.4 74.7987 -108.55 -5480.96 42.2744 27.0741 45.0485 -5527.86 ENERGY: 497 73.6885 222.0046 660.4962 8.4603 -178401.3723 16467.3403 20.0291 0.0000 0.0000 -160949.3533 0.0000 -160949.3533 -160949.3533 0.0000 18066.6345 -5566.6786 431909.7779 18066.6345 -5566.6786 LINE MINIMIZER BRACKET: DX 0.00114834 9.28161e-05 DU -46.0694 0.304635 DUDX -80071.5 -132.961 6352.68 PRESSURE: 498 17892.7 -36.5249 143.671 -51.9891 18283.1 13.5184 144.045 15.2711 18020.3 GPRESSURE: 498 -5692.86 -101.937 73.6599 -106.327 -5480.95 42.979 25.9924 45.735 -5526.99 ENERGY: 498 71.5906 221.0208 660.4430 8.3504 -178395.6370 16464.5648 20.0247 0.0000 0.0000 -160949.6428 0.0000 -160949.6428 -160949.6428 0.0000 18065.3715 -5566.9333 431909.7779 18065.3715 -5566.9333 LINE MINIMIZER BRACKET: DX 0.00114834 9.28161e-06 DU -46.0694 0.015183 DUDX -80071.5 -132.961 515.533 PRESSURE: 499 17892.5 -36.3368 143.598 -51.8032 18283 13.5634 143.971 15.3207 18020.3 GPRESSURE: 499 -5693.02 -101.68 73.5526 -106.098 -5480.95 43.06 25.8906 45.814 -5526.92 ENERGY: 499 71.3986 220.9274 660.4379 8.3399 -178395.0611 16464.2881 20.0243 0.0000 0.0000 -160949.6450 0.0000 -160949.6450 -160949.6450 0.0000 18065.2414 -5566.9633 431909.7779 18065.2414 -5566.9633 LINE MINIMIZER BRACKET: DX 0.00114834 9.28161e-07 DU -46.0694 0.0129443 DUDX -80071.5 -132.961 -68.203 PRESSURE: 500 17892.4 -36.3194 143.59 -51.7843 18283 13.5604 143.964 15.3153 18020.3 GPRESSURE: 500 -5693.03 -101.656 73.5436 -106.076 -5480.97 43.0621 25.882 45.8092 -5526.91 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 71.3774 220.9171 660.4374 8.3388 -178395.0098 16464.2521 20.0242 0.0000 0.0000 -160949.6629 0.0000 -160949.6629 -160949.6629 0.0000 18065.2220 -5566.9701 431909.7779 18065.2220 -5566.9701 LINE MINIMIZER REDUCING GRADIENT FROM 66994.7 TO 66.9947 PRESSURE: 501 17899.4 -1.44035 146.888 -17.6478 18332.1 22.2586 146.996 23.367 18054.4 GPRESSURE: 501 -5715.88 -60.8477 69.335 -60.1558 -5438.33 50.5448 39.6707 60.4697 -5514.98 ENERGY: 501 109.2013 222.6943 661.4385 9.4817 -178541.5331 16531.3056 20.2204 0.0000 0.0000 -160987.1912 0.0000 -160987.1912 -160987.1912 0.0000 18095.3203 -5556.3959 431909.7779 18095.3203 -5556.3959 PRESSURE: 502 17894.2 35.5382 150.313 18.5888 18370.7 26.4262 150.153 26.886 18080.4 GPRESSURE: 502 -5753.6 -18.7886 65.589 -12.2499 -5408.69 53.9754 54.0358 71.749 -5511.35 ENERGY: 502 305.7172 269.0282 664.6151 15.1905 -178669.8757 16616.8609 20.6276 0.0000 0.0000 -160777.8362 0.0000 -160777.8362 -160777.8362 0.0000 18115.1072 -5557.8789 431909.7779 18115.1072 -5557.8789 LINE MINIMIZER BRACKET: DX 0.00239144 0.00239144 DU -37.5283 209.355 DUDX -66994.7 35715.9 139512 PRESSURE: 503 17898.5 -13.796 145.712 -29.7459 18316.4 19.7471 145.911 21.0795 18043.6 GPRESSURE: 503 -5706.12 -75.1581 70.7219 -76.3347 -5451.49 48.4018 34.791 55.7456 -5518.03 ENERGY: 503 78.0066 217.0567 660.8349 8.5640 -178492.5966 16506.0501 20.1283 0.0000 0.0000 -161001.9559 0.0000 -161001.9559 -161001.9559 0.0000 18086.1527 -5558.5484 431909.7779 18086.1527 -5558.5484 LINE MINIMIZER BRACKET: DX 0.00156072 0.00083072 DU -52.293 14.7647 DUDX -66994.7 -89.8147 35715.9 PRESSURE: 504 17898.6 -12.5622 145.838 -28.5367 18318 20.0247 146.028 21.3359 18044.7 GPRESSURE: 504 -5707.03 -73.7279 70.584 -74.7181 -5450.1 48.6425 35.2862 56.2418 -5517.68 ENERGY: 504 80.2622 217.3785 660.8831 8.6309 -178497.6285 16508.4797 20.1364 0.0000 0.0000 -161001.8577 0.0000 -161001.8577 -161001.8577 0.0000 18087.1198 -5558.2721 431909.7779 18087.1198 -5558.2721 LINE MINIMIZER BRACKET: DX 0.00156072 8.3072e-05 DU -52.293 0.0982598 DUDX -66994.7 -89.8147 3483.29 PRESSURE: 505 17898.5 -13.6717 145.736 -29.6231 18316.5 19.7728 145.933 21.1043 18043.7 GPRESSURE: 505 -5706.21 -75.0138 70.7164 -76.1729 -5451.36 48.4227 34.8518 55.7959 -5517.99 ENERGY: 505 78.2235 217.0865 660.8396 8.5704 -178493.1092 16506.2912 20.1291 0.0000 0.0000 -161001.9688 0.0000 -161001.9688 -161001.9688 0.0000 18086.2470 -5558.5238 431909.7779 18086.2470 -5558.5238 LINE MINIMIZER BRACKET: DX 8.3072e-06 7.47648e-05 DU -0.012887 0.111147 DUDX -89.8147 267.431 3483.29 PRESSURE: 506 17898.5 -13.6754 145.737 -29.6271 18316.5 19.7746 145.936 21.1061 18043.7 GPRESSURE: 506 -5706.2 -75.0188 70.7197 -76.1788 -5451.36 48.4255 34.8492 55.7921 -5518 ENERGY: 506 78.2017 217.0835 660.8392 8.5698 -178493.0455 16506.2687 20.1290 0.0000 0.0000 -161001.9536 0.0000 -161001.9536 -161001.9536 0.0000 18086.2419 -5558.5212 431909.7779 18086.2419 -5558.5212 LINE MINIMIZER BRACKET: DX 8.3072e-07 7.47648e-05 DU -0.0152113 0.111147 DUDX 231.717 267.431 3483.29 PRESSURE: 507 17898.5 -13.6714 145.735 -29.623 18316.6 19.7721 145.934 21.1045 18043.7 GPRESSURE: 507 -5706.21 -75.0135 70.7157 -76.1728 -5451.36 48.422 34.8519 55.796 -5518 ENERGY: 507 78.2235 217.0865 660.8396 8.5704 -178493.1097 16506.2912 20.1291 0.0000 0.0000 -161001.9693 0.0000 -161001.9693 -161001.9693 0.0000 18086.2470 -5558.5238 431909.7779 18086.2470 -5558.5238 LINE MINIMIZER REDUCING GRADIENT FROM 86376.1 TO 86.3761 PRESSURE: 508 17977 -36.2635 140.364 -52.5492 18348.9 -2.48313 140.23 -1.35149 18089.7 GPRESSURE: 508 -5635.65 -103.034 61.3555 -105.372 -5428.89 21.3005 25.6581 30.3696 -5478.88 ENERGY: 508 100.3848 220.3746 661.7190 8.5950 -178639.3404 16578.7583 20.0577 0.0000 0.0000 -161049.4510 0.0000 -161049.4510 -161049.4510 0.0000 18138.5424 -5514.4734 431909.7779 18138.5424 -5514.4734 PRESSURE: 509 18045.2 -56.7413 137.671 -73.3636 18371.1 -29.6296 137.206 -28.7025 18135.2 GPRESSURE: 509 -5576 -130.064 55.3764 -132.956 -5416.57 -10.1428 20.1267 1.02785 -5439.32 ENERGY: 509 264.6393 259.4111 664.3645 11.8058 -178766.4651 16669.7185 20.1457 0.0000 0.0000 -160876.3802 0.0000 -160876.3802 -160876.3802 0.0000 18183.8576 -5477.2978 431909.7779 18183.8576 -5477.2978 LINE MINIMIZER BRACKET: DX 0.00181278 0.00181278 DU -47.4817 173.071 DUDX -86376.1 34351.7 157060 PRESSURE: 510 17955.9 -30.0448 141.605 -46.2377 18340.9 4.32287 141.567 5.51008 18076.8 GPRESSURE: 510 -5654.44 -95.1523 63.6617 -97.2393 -5434.14 29.4405 27.8776 37.9705 -5489.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 79.6529 215.8022 661.2869 8.2670 -178599.7278 16556.4423 20.0618 0.0000 0.0000 -161058.2147 0.0000 -161058.2147 -161058.2147 0.0000 18124.5028 -5526.1611 431909.7779 18124.5028 -5526.1611 LINE MINIMIZER BRACKET: DX 0.00129851 0.000514267 DU -56.2453 8.76364 DUDX -86376.1 -101.202 34351.7 PRESSURE: 511 17958 -30.6749 141.458 -46.8785 18341.7 3.66353 141.41 4.84628 18078.1 GPRESSURE: 511 -5652.53 -95.9408 63.4028 -98.0634 -5433.55 28.6507 27.6283 37.23 -5488.79 ENERGY: 511 81.2110 216.1294 661.3237 8.2883 -178603.7296 16558.6073 20.0608 0.0000 0.0000 -161058.1091 0.0000 -161058.1091 -161058.1091 0.0000 18125.9381 -5524.9588 431909.7779 18125.9381 -5524.9588 LINE MINIMIZER BRACKET: DX 0.00129851 5.14267e-05 DU -56.2453 0.10559 DUDX -86376.1 -101.202 3335 PRESSURE: 512 17956.1 -30.115 141.587 -46.305 18341 4.26036 141.545 5.44714 18076.9 GPRESSURE: 512 -5654.27 -95.2373 63.6318 -97.3229 -5434.08 29.3658 27.8496 37.9027 -5489.79 ENERGY: 512 79.8036 215.8337 661.2905 8.2690 -178600.1440 16556.6594 20.0617 0.0000 0.0000 -161058.2260 0.0000 -161058.2260 -161058.2260 0.0000 18124.6403 -5526.0470 431909.7779 18124.6403 -5526.0470 LINE MINIMIZER BRACKET: DX 5.14267e-06 4.6284e-05 DU -0.0113511 0.116941 DUDX -101.202 242.343 3335 PRESSURE: 513 17956.1 -30.1067 141.589 -46.2993 18341 4.26716 141.55 5.45817 18076.9 GPRESSURE: 513 -5654.28 -95.2263 63.6361 -97.3173 -5434.08 29.3727 27.8567 37.9127 -5489.81 ENERGY: 513 79.7885 215.8305 661.2902 8.2688 -178600.0944 16556.6363 20.0617 0.0000 0.0000 -161058.2184 0.0000 -161058.2184 -161058.2184 0.0000 18124.6289 -5526.0561 431909.7779 18124.6289 -5526.0561 LINE MINIMIZER BRACKET: DX 5.14267e-07 4.6284e-05 DU -0.00759145 0.116941 DUDX 208.069 242.343 3335 PRESSURE: 514 17956.1 -30.115 141.587 -46.3049 18341 4.26045 141.545 5.44659 18076.9 GPRESSURE: 514 -5654.27 -95.2373 63.6316 -97.3227 -5434.08 29.3659 27.8496 37.9022 -5489.79 ENERGY: 514 79.8036 215.8337 661.2905 8.2690 -178600.1452 16556.6595 20.0617 0.0000 0.0000 -161058.2272 0.0000 -161058.2272 -161058.2272 0.0000 18124.6404 -5526.0469 431909.7779 18124.6404 -5526.0469 LINE MINIMIZER REDUCING GRADIENT FROM 95264.7 TO 95.2647 PRESSURE: 515 17954.8 -10.937 118.063 -27.1891 18364 -7.9601 117.466 -7.10067 18126.1 GPRESSURE: 515 -5684.52 -73.9014 25.657 -78.8421 -5443.24 19.4031 4.18307 35.0216 -5460.72 ENERGY: 515 94.9437 221.9476 661.4650 7.9874 -178753.9672 16639.6605 20.0411 0.0000 0.0000 -161107.9219 0.0000 -161107.9219 -161107.9219 0.0000 18148.3054 -5529.4933 431909.7779 18148.3054 -5529.4933 PRESSURE: 516 17940.2 9.01031 95.1545 -7.30179 18380.2 -22.3775 93.9994 -21.8457 18176 GPRESSURE: 516 -5727.04 -51.9816 -11.3668 -59.2848 -5459.38 7.54065 -18.365 30.5839 -5429.2 ENERGY: 516 248.0909 263.5030 663.1757 10.8605 -178887.5156 16741.3164 20.1442 0.0000 0.0000 -160940.4250 0.0000 -160940.4250 -160940.4250 0.0000 18165.4817 -5538.5416 431909.7779 18165.4817 -5538.5416 LINE MINIMIZER BRACKET: DX 0.00164821 0.00164821 DU -49.6946 167.497 DUDX -95264.7 35313.6 168280 PRESSURE: 517 17956.5 -16.1713 124.344 -32.4059 18358.6 -4.42854 123.897 -3.47779 18112.9 GPRESSURE: 517 -5675.03 -79.6815 35.8035 -83.9244 -5439.98 22.3003 10.4429 35.9661 -5468.65 ENERGY: 517 77.2762 216.7858 661.2646 7.7542 -178714.3873 16615.5774 20.0345 0.0000 0.0000 -161115.6946 0.0000 -161115.6946 -161115.6946 0.0000 18142.6613 -5527.8867 431909.7779 18142.6613 -5527.8867 LINE MINIMIZER BRACKET: DX 0.00120366 0.000444548 DU -57.4674 7.77272 DUDX -95264.7 -136.115 35313.6 PRESSURE: 518 17956.4 -15.6473 123.714 -31.8858 18359.1 -4.77378 123.254 -3.83331 18114.2 GPRESSURE: 518 -5675.94 -79.1039 34.7862 -83.4178 -5440.29 22.0179 9.81025 35.8741 -5467.86 ENERGY: 518 78.5911 217.1856 661.2796 7.7673 -178718.4468 16617.9248 20.0348 0.0000 0.0000 -161115.6637 0.0000 -161115.6637 -161115.6637 0.0000 18143.2443 -5528.0317 431909.7779 18143.2443 -5528.0317 LINE MINIMIZER BRACKET: DX 0.00120366 4.44548e-05 DU -57.4674 0.0309227 DUDX -95264.7 -136.115 3399.61 PRESSURE: 519 17956.5 -16.1065 124.283 -32.3439 18358.6 -4.45533 123.832 -3.50502 18113 GPRESSURE: 519 -5675.13 -79.6119 35.7011 -83.8615 -5440.02 22.2847 10.3744 35.969 -5468.57 ENERGY: 519 77.4032 216.8246 661.2660 7.7554 -178714.8192 16615.8090 20.0345 0.0000 0.0000 -161115.7264 0.0000 -161115.7264 -161115.7264 0.0000 18142.7149 -5527.9061 431909.7779 18142.7149 -5527.9061 LINE MINIMIZER BRACKET: DX 4.44548e-06 4.00093e-05 DU -0.0317963 0.062719 DUDX -136.115 217.504 3399.61 PRESSURE: 520 17956.5 -16.1182 124.287 -32.3535 18358.6 -4.45436 123.838 -3.50687 18113 GPRESSURE: 520 -5675.1 -79.6256 35.7091 -83.8709 -5440.01 22.2825 10.3833 35.9629 -5468.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 77.3905 216.8207 661.2659 7.7553 -178714.7620 16615.7870 20.0345 0.0000 0.0000 -161115.7080 0.0000 -161115.7080 -161115.7080 0.0000 18142.7152 -5527.8983 431909.7779 18142.7152 -5527.8983 LINE MINIMIZER BRACKET: DX 4.44548e-07 4.00093e-05 DU -0.0183727 0.062719 DUDX 182.299 217.504 3399.61 PRESSURE: 521 17956.5 -16.1073 124.283 -32.3433 18358.6 -4.45448 123.834 -3.50723 18113 GPRESSURE: 521 -5675.13 -79.6126 35.7015 -83.861 -5440.02 22.2855 10.3767 35.9668 -5468.57 ENERGY: 521 77.4032 216.8246 661.2660 7.7554 -178714.8257 16615.8092 20.0345 0.0000 0.0000 -161115.7327 0.0000 -161115.7327 -161115.7327 0.0000 18142.7147 -5527.9063 431909.7779 18142.7147 -5527.9063 LINE MINIMIZER REDUCING GRADIENT FROM 86026.8 TO 86.0268 PRESSURE: 522 18084.4 11.4288 139.174 -4.92943 18434 10.9812 138.123 11.395 18171.4 GPRESSURE: 522 -5566.97 -40.5168 50.2542 -53.7869 -5388.45 41.9581 44.3396 65.3319 -5441.76 ENERGY: 522 104.0069 226.4522 661.4346 8.0541 -178866.1179 16698.6622 20.2092 0.0000 0.0000 -161147.2988 0.0000 -161147.2988 -161147.2988 0.0000 18229.9091 -5465.7242 431909.7779 18229.9091 -5465.7242 PRESSURE: 523 18196.7 41.5988 150.474 25.1185 18498.7 22.8469 148.824 22.7262 18224.2 GPRESSURE: 523 -5474.5 -0.312813 62.0521 -22.0001 -5349.4 58.5032 75.8355 91.8901 -5418.82 ENERGY: 523 296.0749 283.5260 664.0013 12.2858 -178995.6388 16800.8249 20.5974 0.0000 0.0000 -160918.3284 0.0000 -160918.3284 -160918.3284 0.0000 18306.5424 -5414.2409 431909.7779 18306.5424 -5414.2409 LINE MINIMIZER BRACKET: DX 0.00186316 0.00186316 DU -31.5661 228.97 DUDX -86026.8 52482.9 193713 PRESSURE: 524 18038.1 0.766764 133.953 -15.5457 18406.8 5.60311 133.134 6.21846 18150.1 GPRESSURE: 524 -5605.85 -55.3873 45.052 -65.337 -5406.37 34.8929 31.7404 54.5517 -5451.26 ENERGY: 524 74.5135 217.2488 661.0827 7.4808 -178811.4338 16665.2653 20.1181 0.0000 0.0000 -161165.7246 0.0000 -161165.7246 -161165.7246 0.0000 18198.3054 -5487.8227 431909.7779 18198.3054 -5487.8227 LINE MINIMIZER BRACKET: DX 0.00115892 0.000704242 DU -49.992 18.4258 DUDX -86026.8 -207.754 52482.9 PRESSURE: 525 18042.8 1.81231 134.506 -14.5048 18409.5 6.17515 133.662 6.77025 18152.2 GPRESSURE: 525 -5601.86 -53.9117 45.5964 -64.2012 -5404.5 35.6305 33.0245 55.6556 -5450.29 ENERGY: 525 76.3984 217.8640 661.1021 7.5129 -178817.0846 16668.4824 20.1258 0.0000 0.0000 -161165.5990 0.0000 -161165.5990 -161165.5990 0.0000 18201.5230 -5485.5529 431909.7779 18201.5230 -5485.5529 LINE MINIMIZER BRACKET: DX 0.00115892 7.04242e-05 DU -49.992 0.125695 DUDX -86026.8 -207.754 5040.89 PRESSURE: 526 18038.5 0.863935 134.023 -15.4493 18407 5.66547 133.2 6.27913 18150.3 GPRESSURE: 526 -5605.47 -55.2462 45.1188 -65.2341 -5406.21 34.9723 31.8856 54.6672 -5451.18 ENERGY: 526 74.6914 217.3073 661.0845 7.4838 -178812.0807 16665.5800 20.1188 0.0000 0.0000 -161165.8150 0.0000 -161165.8150 -161165.8150 0.0000 18198.6026 -5487.6194 431909.7779 18198.6026 -5487.6194 LINE MINIMIZER BRACKET: DX 7.04242e-06 6.33818e-05 DU -0.0903534 0.216048 DUDX -207.754 316.846 5040.89 PRESSURE: 527 18038.5 0.852807 134.009 -15.457 18407 5.65998 133.187 6.27298 18150.3 GPRESSURE: 527 -5605.5 -55.2625 45.1027 -65.2426 -5406.23 34.9638 31.8659 54.6526 -5451.19 ENERGY: 527 74.6735 217.3014 661.0843 7.4835 -178812.0080 16665.5491 20.1188 0.0000 0.0000 -161165.7976 0.0000 -161165.7976 -161165.7976 0.0000 18198.5717 -5487.6406 431909.7779 18198.5717 -5487.6406 LINE MINIMIZER BRACKET: DX 7.04242e-07 6.33818e-05 DU -0.0174316 0.216048 DUDX 264.444 316.846 5040.89 PRESSURE: 528 18038.5 0.864053 134.023 -15.4496 18407 5.66535 133.2 6.27884 18150.3 GPRESSURE: 528 -5605.47 -55.2461 45.1187 -65.2343 -5406.21 34.9722 31.8858 54.6669 -5451.18 ENERGY: 528 74.6914 217.3073 661.0845 7.4838 -178812.0797 16665.5800 20.1188 0.0000 0.0000 -161165.8140 0.0000 -161165.8140 -161165.8140 0.0000 18198.6024 -5487.6196 431909.7779 18198.6024 -5487.6196 LINE MINIMIZER REDUCING GRADIENT FROM 70031.6 TO 70.0316 PRESSURE: 529 18067.3 -36.6532 140.275 -53.1396 18499.2 -14.68 139.25 -14.6003 18256.1 GPRESSURE: 529 -5626.68 -102.652 62.6694 -121.253 -5347.9 3.12865 40.033 17.7553 -5375.98 ENERGY: 529 116.2661 228.6873 661.4414 8.3077 -178978.0263 16755.2322 20.1369 0.0000 0.0000 -161187.9547 0.0000 -161187.9547 -161187.9547 0.0000 18274.1899 -5450.1853 431909.7779 18274.1899 -5450.1853 PRESSURE: 530 18081 -76.1065 140.883 -92.7673 18577.1 -39.3237 139.656 -39.775 18354.6 GPRESSURE: 530 -5665.62 -152.807 76.2663 -179.666 -5304.79 -31.4498 44.5541 -21.7641 -5307.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 344.4125 292.9550 664.0009 13.5759 -179119.3666 16866.2787 20.3920 0.0000 0.0000 -160917.7517 0.0000 -160917.7517 -160917.7517 0.0000 18337.5806 -5425.8916 431909.7779 18337.5806 -5425.8916 LINE MINIMIZER BRACKET: DX 0.00238327 0.00238327 DU -22.1407 270.203 DUDX -70031.6 51658.9 175395 PRESSURE: 531 18057.1 -20.5161 138.272 -36.9277 18462 -5.50375 137.333 -5.19639 18212.3 GPRESSURE: 531 -5615.28 -82.1667 55.6943 -97.1794 -5370.52 16.9944 36.9662 33.7583 -5406.82 ENERGY: 531 75.7501 217.4952 661.0143 7.4214 -178910.5769 16714.8583 20.1003 0.0000 0.0000 -161213.9374 0.0000 -161213.9374 -161213.9374 0.0000 18243.8253 -5464.2081 431909.7779 18243.8253 -5464.2081 LINE MINIMIZER BRACKET: DX 0.00137327 0.00101 DU -48.1234 25.9827 DUDX -70031.6 -172.363 51658.9 PRESSURE: 532 18058.3 -22.1087 138.521 -38.5277 18465.9 -6.38013 137.572 -6.09681 18216.8 GPRESSURE: 532 -5616.25 -84.1799 56.4235 -99.5631 -5368.14 15.6376 37.3023 32.185 -5403.67 ENERGY: 532 78.2884 218.1890 661.0388 7.4744 -178917.4999 16718.7366 20.1021 0.0000 0.0000 -161213.6706 0.0000 -161213.6706 -161213.6706 0.0000 18246.9720 -5462.6841 431909.7779 18246.9720 -5462.6841 LINE MINIMIZER BRACKET: DX 0.00137327 0.000101 DU -48.1234 0.266749 DUDX -70031.6 -172.363 4992.07 PRESSURE: 533 18057.2 -20.6818 138.291 -37.0938 18462.4 -5.59161 137.352 -5.28744 18212.7 GPRESSURE: 533 -5615.39 -82.3734 55.7618 -97.4244 -5370.31 16.8586 36.9962 33.597 -5406.51 ENERGY: 533 75.9888 217.5603 661.0165 7.4264 -178911.3314 16715.2456 20.1005 0.0000 0.0000 -161213.9933 0.0000 -161213.9933 -161213.9933 0.0000 18244.1250 -5464.0717 431909.7779 18244.1250 -5464.0717 LINE MINIMIZER BRACKET: DX 1.01e-05 9.09002e-05 DU -0.0559719 0.322721 DUDX -172.363 343.972 4992.07 PRESSURE: 534 18057.2 -20.6645 138.298 -37.0772 18462.4 -5.58019 137.357 -5.27742 18212.7 GPRESSURE: 534 -5615.38 -82.3519 55.7607 -97.3982 -5370.32 16.8778 36.999 33.6102 -5406.53 ENERGY: 534 75.9647 217.5538 661.0163 7.4259 -178911.2320 16715.2055 20.1004 0.0000 0.0000 -161213.9654 0.0000 -161213.9654 -161213.9654 0.0000 18244.1013 -5464.0794 431909.7779 18244.1013 -5464.0794 LINE MINIMIZER BRACKET: DX 1.01e-06 9.09002e-05 DU -0.0279676 0.322721 DUDX 292.387 343.972 4992.07 PRESSURE: 535 18057.2 -20.6818 138.292 -37.0942 18462.4 -5.59171 137.352 -5.28728 18212.7 GPRESSURE: 535 -5615.39 -82.3734 55.7619 -97.4248 -5370.31 16.8584 36.9963 33.5972 -5406.51 ENERGY: 535 75.9888 217.5603 661.0165 7.4264 -178911.3337 16715.2457 20.1005 0.0000 0.0000 -161213.9955 0.0000 -161213.9955 -161213.9955 0.0000 18244.1246 -5464.0721 431909.7779 18244.1246 -5464.0721 LINE MINIMIZER REDUCING GRADIENT FROM 77744.5 TO 77.7445 PRESSURE: 536 18179.8 -7.15861 124.252 -23.5923 18541.6 -20.452 123.534 -20.8902 18268.5 GPRESSURE: 536 -5522.96 -64.659 31.5701 -87.3579 -5321.26 -3.24678 42.5241 17.1879 -5376.26 ENERGY: 536 118.5751 232.8140 660.7902 9.6903 -179099.4383 16818.0474 20.2530 0.0000 0.0000 -161239.2685 0.0000 -161239.2685 -161239.2685 0.0000 18329.9426 -5406.8278 431909.7779 18329.9426 -5406.8278 PRESSURE: 537 18291.1 3.62517 111.846 -12.8262 18602.6 -42.368 111.346 -43.5501 18322.2 GPRESSURE: 537 -5441.24 -50.3659 9.75254 -80.4001 -5288.67 -29.0354 50.8938 -5.33563 -5347.53 ENERGY: 537 357.7616 297.8170 662.9418 16.5797 -179258.4172 16946.2838 20.6346 0.0000 0.0000 -160956.3986 0.0000 -160956.3986 -160956.3986 0.0000 18405.2622 -5359.1491 431909.7779 18405.2622 -5359.1491 LINE MINIMIZER BRACKET: DX 0.00228191 0.00228191 DU -25.2729 282.87 DUDX -77744.5 55894 192295 PRESSURE: 538 18130.1 -12.4502 129.886 -28.873 18510.9 -13.3675 129.074 -13.4979 18245.6 GPRESSURE: 538 -5559.99 -71.6072 41.3737 -91.1942 -5339.5 5.84324 39.7989 24.7867 -5388.5 ENERGY: 538 77.0245 220.2926 660.5814 8.1709 -179024.3612 16772.3277 20.1614 0.0000 0.0000 -161265.8027 0.0000 -161265.8027 -161265.8027 0.0000 18295.5656 -5429.3297 431909.7779 18295.5656 -5429.3297 LINE MINIMIZER BRACKET: DX 0.00132964 0.000952264 DU -51.8071 26.5342 DUDX -77744.5 -207.402 55894 PRESSURE: 539 18135.2 -11.8977 129.297 -28.3214 18514.1 -14.0156 128.496 -14.1777 18247.9 GPRESSURE: 539 -5556.2 -70.8806 40.3631 -90.7846 -5337.53 4.98239 40.0298 24.0767 -5387.26 ENERGY: 539 79.6425 221.1499 660.5829 8.2862 -179032.0799 16776.7080 20.1688 0.0000 0.0000 -161265.5415 0.0000 -161265.5415 -161265.5415 0.0000 18299.0934 -5426.9959 431909.7779 18299.0934 -5426.9959 LINE MINIMIZER BRACKET: DX 0.00132964 9.52264e-05 DU -51.8071 0.261196 DUDX -77744.5 -207.402 5379.5 PRESSURE: 540 18130.6 -12.3936 129.827 -28.8159 18511.2 -13.4137 129.017 -13.5454 18245.9 GPRESSURE: 540 -5559.62 -71.5313 41.275 -91.1484 -5339.32 5.77694 39.8195 24.7413 -5388.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 77.2710 220.3744 660.5813 8.1821 -179025.1511 16772.7537 20.1622 0.0000 0.0000 -161265.8265 0.0000 -161265.8265 -161265.8265 0.0000 18295.9112 -5429.1049 431909.7779 18295.9112 -5429.1049 LINE MINIMIZER BRACKET: DX 9.52264e-06 8.57037e-05 DU -0.0238045 0.285001 DUDX -207.402 351.306 5379.5 PRESSURE: 541 18130.6 -12.3999 129.832 -28.8238 18511.2 -13.4133 129.022 -13.5454 18245.8 GPRESSURE: 541 -5559.67 -71.538 41.2819 -91.1563 -5339.34 5.78363 39.8188 24.7386 -5388.38 ENERGY: 541 77.2462 220.3662 660.5813 8.1810 -179025.0823 16772.7134 20.1621 0.0000 0.0000 -161265.8322 0.0000 -161265.8322 -161265.8322 0.0000 18295.8742 -5429.1298 431909.7779 18295.8742 -5429.1298 LINE MINIMIZER BRACKET: DX 8.57037e-06 9.52264e-07 DU -0.0295364 0.00573193 DUDX -207.402 295.474 351.306 PRESSURE: 542 18130.5 -12.4051 129.83 -28.8291 18511.2 -13.4068 129.02 -13.5379 18245.8 GPRESSURE: 542 -5559.69 -71.5413 41.2858 -91.161 -5339.35 5.78943 39.8081 24.7433 -5388.39 ENERGY: 542 77.2239 220.3588 660.5813 8.1800 -179025.0011 16772.6750 20.1620 0.0000 0.0000 -161265.8201 0.0000 -161265.8201 -161265.8201 0.0000 18295.8474 -5429.1449 431909.7779 18295.8474 -5429.1449 LINE MINIMIZER BRACKET: DX 8.57037e-07 9.52264e-07 DU -0.0120807 0.00573193 DUDX 245.198 295.474 351.306 PRESSURE: 543 18130.6 -12.3994 129.832 -28.8242 18511.2 -13.4129 129.022 -13.5457 18245.8 GPRESSURE: 543 -5559.67 -71.5374 41.2821 -91.1567 -5339.34 5.78395 39.8187 24.7383 -5388.38 ENERGY: 543 77.2462 220.3662 660.5813 8.1810 -179025.0827 16772.7135 20.1621 0.0000 0.0000 -161265.8326 0.0000 -161265.8326 -161265.8326 0.0000 18295.8743 -5429.1297 431909.7779 18295.8743 -5429.1297 LINE MINIMIZER REDUCING GRADIENT FROM 88996.6 TO 88.9966 PRESSURE: 544 18148 3.15323 128.409 -13.3429 18530.9 8.23671 127.802 7.10303 18301.1 GPRESSURE: 544 -5572.19 -38.9893 31.4577 -69.0833 -5334.59 28.5701 56.6883 62.0254 -5350.38 ENERGY: 544 110.9771 225.8499 661.3933 10.2058 -179210.8260 16880.5905 20.3190 0.0000 0.0000 -161301.4904 0.0000 -161301.4904 -161301.4904 0.0000 18326.6690 -5419.0545 431909.7779 18326.6690 -5419.0545 PRESSURE: 545 18155.5 16.3602 124.281 -0.203685 18538.3 26.2916 123.875 24.1495 18356.1 GPRESSURE: 545 -5593.72 -10.1701 20.0501 -50.7369 -5340.7 48.5285 72.0866 95.9163 -5310.78 ENERGY: 545 319.7431 278.0567 664.1276 16.4473 -179366.2916 17013.5573 20.6826 0.0000 0.0000 -161053.6770 0.0000 -161053.6770 -161053.6770 0.0000 18349.9602 -5415.0652 431909.7779 18349.9602 -5415.0652 LINE MINIMIZER BRACKET: DX 0.00197047 0.00197047 DU -35.6579 247.813 DUDX -88996.6 53223.6 198927 PRESSURE: 546 18142.9 -2.33799 129.212 -18.8048 18525.1 0.597145 128.53 -0.162253 18280.7 GPRESSURE: 546 -5566.21 -50.7007 35.2756 -76.9016 -5334.86 20.4107 50.4589 48.508 -5364.56 ENERGY: 546 77.8058 218.4443 660.8610 8.9687 -179144.9429 16837.6626 20.2363 0.0000 0.0000 -161320.9643 0.0000 -161320.9643 -161320.9643 0.0000 18316.2413 -5421.8727 431909.7779 18316.2413 -5421.8727 LINE MINIMIZER BRACKET: DX 0.00123522 0.000735249 DU -55.1317 19.4739 DUDX -88996.6 -250.338 53223.6 PRESSURE: 547 18143.5 -1.76417 129.14 -18.235 18525.8 1.37992 128.463 0.581254 18282.7 GPRESSURE: 547 -5566.72 -49.4993 34.8958 -76.0928 -5334.74 21.2389 51.0682 49.8748 -5363.13 ENERGY: 547 80.0221 218.8944 660.9020 9.0663 -179151.6943 16841.8114 20.2433 0.0000 0.0000 -161320.7548 0.0000 -161320.7548 -161320.7548 0.0000 18317.3492 -5421.5339 431909.7779 18317.3492 -5421.5339 LINE MINIMIZER BRACKET: DX 0.00123522 7.35249e-05 DU -55.1317 0.209439 DUDX -88996.6 -250.338 5072.12 PRESSURE: 548 18143 -2.27762 129.204 -18.7457 18525.2 0.667504 128.521 -0.0973581 18280.9 GPRESSURE: 548 -5566.27 -50.5797 35.2359 -76.8136 -5334.85 20.48 50.5154 48.637 -5364.4 ENERGY: 548 78.0164 218.4865 660.8650 8.9782 -179145.6116 16838.0755 20.2370 0.0000 0.0000 -161320.9531 0.0000 -161320.9531 -161320.9531 0.0000 18316.3526 -5421.8386 431909.7779 18316.3526 -5421.8386 LINE MINIMIZER BRACKET: DX 0.00123522 7.35249e-06 DU -55.1317 0.0111806 DUDX -88996.6 -250.338 281.819 PRESSURE: 549 18142.9 -2.32994 129.207 -18.797 18525.2 0.600731 128.525 -0.159731 18280.7 GPRESSURE: 549 -5566.21 -50.6862 35.2656 -76.8901 -5334.85 20.412 50.4599 48.5189 -5364.55 ENERGY: 549 77.8267 218.4485 660.8614 8.9696 -179145.0085 16837.7076 20.2364 0.0000 0.0000 -161320.9583 0.0000 -161320.9583 -161320.9583 0.0000 18316.2551 -5421.8671 431909.7779 18316.2551 -5421.8671 LINE MINIMIZER BRACKET: DX 0.00123522 7.35249e-07 DU -55.1317 0.00599944 DUDX -88996.6 -250.338 -196.839 PRESSURE: 550 18142.9 -2.33787 129.212 -18.8058 18525.2 0.598053 128.53 -0.163739 18280.7 GPRESSURE: 550 -5566.21 -50.7007 35.2747 -76.9024 -5334.85 20.4115 50.4584 48.5067 -5364.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 77.8058 218.4443 660.8610 8.9687 -179144.9426 16837.6628 20.2363 0.0000 0.0000 -161320.9637 0.0000 -161320.9637 -161320.9637 0.0000 18316.2418 -5421.8721 431909.7779 18316.2418 -5421.8721 LINE MINIMIZER REDUCING GRADIENT FROM 88526.7 TO 88.5267 PRESSURE: 551 18274.2 -14.9694 113.969 -31.8803 18589.3 -26.8835 113.303 -28.4746 18374.4 GPRESSURE: 551 -5444.47 -70.9725 24.332 -100.506 -5282.5 -5.87516 22.6396 7.44812 -5278.14 ENERGY: 551 101.5477 225.0795 661.6499 8.9318 -179318.2381 16941.9554 20.2907 0.0000 0.0000 -161358.7831 0.0000 -161358.7831 -161358.7831 0.0000 18412.6569 -5335.0324 431909.7779 18412.6569 -5335.0324 PRESSURE: 552 18394.6 -29.6547 94.5977 -47.01 18647.4 -59.1877 93.9466 -61.6069 18464.5 GPRESSURE: 552 -5332.71 -94.5845 10.3725 -127.136 -5236.19 -35.729 -7.79467 -37.6781 -5193.3 ENERGY: 552 286.6400 281.8533 664.6445 12.9257 -179461.1291 17070.7953 20.5774 0.0000 0.0000 -161123.6929 0.0000 -161123.6929 -161123.6929 0.0000 18502.1563 -5254.0656 431909.7779 18502.1563 -5254.0656 LINE MINIMIZER BRACKET: DX 0.00194919 0.00194919 DU -37.8194 235.09 DUDX -88526.7 50165 191812 PRESSURE: 553 18228.4 -10.1795 119.88 -26.9283 18567 -16.3964 119.208 -17.6892 18341.2 GPRESSURE: 553 -5486.95 -63.2483 28.5783 -91.6322 -5300.45 4.00328 32.8971 22.7419 -5308.9 ENERGY: 553 74.3568 216.9018 661.1001 8.4685 -179259.1592 16901.7760 20.2443 0.0000 0.0000 -161376.3117 0.0000 -161376.3117 -161376.3117 0.0000 18378.8657 -5365.4368 431909.7779 18378.8657 -5365.4368 LINE MINIMIZER BRACKET: DX 0.00124641 0.000702777 DU -55.3479 17.5286 DUDX -88526.7 -187.893 50165 PRESSURE: 554 18233 -10.6297 119.312 -27.3973 18569.3 -17.4056 118.64 -18.7287 18344.6 GPRESSURE: 554 -5482.65 -63.9831 28.1736 -92.4844 -5298.62 3.04359 31.8824 21.2457 -5305.81 ENERGY: 554 76.1306 217.4255 661.1418 8.4909 -179265.2604 16905.6575 20.2476 0.0000 0.0000 -161376.1665 0.0000 -161376.1665 -161376.1665 0.0000 18382.2903 -5362.3565 431909.7779 18382.2903 -5362.3565 LINE MINIMIZER BRACKET: DX 0.00124641 7.02777e-05 DU -55.3479 0.145131 DUDX -88526.7 -187.893 4827.17 PRESSURE: 555 18228.8 -10.2197 119.822 -26.9716 18567.3 -16.4879 119.149 -17.7795 18341.5 GPRESSURE: 555 -5486.53 -63.3205 28.5376 -91.7124 -5300.26 3.91821 32.7917 22.602 -5308.61 ENERGY: 555 74.5247 216.9512 661.1041 8.4705 -179259.7851 16902.1604 20.2446 0.0000 0.0000 -161376.3295 0.0000 -161376.3295 -161376.3295 0.0000 18379.2038 -5365.1338 431909.7779 18379.2038 -5365.1338 LINE MINIMIZER BRACKET: DX 7.02777e-06 6.32499e-05 DU -0.0178132 0.162944 DUDX -187.893 313.473 4827.17 PRESSURE: 556 18228.8 -10.1999 119.829 -26.9516 18567.2 -16.4831 119.157 -17.7763 18341.5 GPRESSURE: 556 -5486.57 -63.2953 28.5413 -91.6876 -5300.31 3.92416 32.8052 22.6124 -5308.63 ENERGY: 556 74.5079 216.9463 661.1037 8.4703 -179259.7399 16902.1175 20.2446 0.0000 0.0000 -161376.3497 0.0000 -161376.3497 -161376.3497 0.0000 18379.1635 -5365.1719 431909.7779 18379.1635 -5365.1719 LINE MINIMIZER BRACKET: DX 6.32499e-06 7.02777e-07 DU -0.0380074 0.0201942 DUDX -187.893 263.309 313.473 PRESSURE: 557 18228.7 -10.1965 119.833 -26.9481 18567.2 -16.4693 119.161 -17.7623 18341.4 GPRESSURE: 557 -5486.62 -63.2927 28.5436 -91.683 -5300.32 3.93465 32.8146 22.6283 -5308.68 ENERGY: 557 74.4927 216.9418 661.1033 8.4701 -179259.7116 16902.0829 20.2446 0.0000 0.0000 -161376.3762 0.0000 -161376.3762 -161376.3762 0.0000 18379.1235 -5365.2080 431909.7779 18379.1235 -5365.2080 LINE MINIMIZER BRACKET: DX 5.69249e-06 6.32499e-07 DU -0.0645485 0.0265411 DUDX -187.893 218.158 263.309 PRESSURE: 558 18228.7 -10.1972 119.84 -26.9465 18567.2 -16.4613 119.17 -17.7547 18341.4 GPRESSURE: 558 -5486.65 -63.2916 28.5505 -91.6762 -5300.32 3.94533 32.825 22.6433 -5308.7 ENERGY: 558 74.4790 216.9378 661.1030 8.4699 -179259.6388 16902.0541 20.2445 0.0000 0.0000 -161376.3504 0.0000 -161376.3504 -161376.3504 0.0000 18379.1045 -5365.2228 431909.7779 18379.1045 -5365.2228 LINE MINIMIZER BRACKET: DX 5.69249e-07 6.32499e-07 DU -0.0257896 0.0265411 DUDX 177.539 218.158 263.309 PRESSURE: 559 18228.7 -10.1968 119.834 -26.9483 18567.2 -16.4693 119.161 -17.762 18341.4 GPRESSURE: 559 -5486.62 -63.2929 28.5441 -91.6832 -5300.32 3.93462 32.8142 22.6286 -5308.68 ENERGY: 559 74.4927 216.9418 661.1033 8.4701 -179259.7115 16902.0828 20.2446 0.0000 0.0000 -161376.3762 0.0000 -161376.3762 -161376.3762 0.0000 18379.1234 -5365.2081 431909.7779 18379.1234 -5365.2081 LINE MINIMIZER REDUCING GRADIENT FROM 75904 TO 75.904 PRESSURE: 560 18242.5 -22.5941 132.401 -39.5387 18611.2 8.14614 131.811 6.62179 18371.3 GPRESSURE: 560 -5505.82 -72.8558 38.242 -90.6858 -5280.22 30.6595 66.2299 55.1137 -5322.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 108.8750 228.4412 662.5186 8.2781 -179446.7373 17013.1802 20.3517 0.0000 0.0000 -161405.0925 0.0000 -161405.0925 -161405.0925 0.0000 18408.3673 -5369.5210 431909.7779 18408.3673 -5369.5210 PRESSURE: 561 18246.7 -40.5864 143.543 -57.7196 18644.8 28.4786 143.039 26.7186 18393.6 GPRESSURE: 561 -5534.51 -88.8732 47.2165 -96.087 -5269.42 54.4548 99.4265 84.0254 -5341.47 ENERGY: 561 314.9406 289.2945 666.0129 14.1095 -179602.9637 17147.9754 20.7457 0.0000 0.0000 -161149.8850 0.0000 -161149.8850 -161149.8850 0.0000 18428.3665 -5381.8010 431909.7779 18428.3665 -5381.8010 LINE MINIMIZER BRACKET: DX 0.00222383 0.00222383 DU -28.7163 255.207 DUDX -75904 50444.4 179581 PRESSURE: 562 18238.4 -16.9638 127.535 -33.8314 18595.1 -1.11317 126.913 -2.54554 18360.5 GPRESSURE: 562 -5496.8 -68.2866 34.4231 -90.3233 -5286.91 20.3704 52.8567 42.6323 -5316.15 ENERGY: 562 74.5920 217.9620 661.7025 7.6405 -179375.8890 16966.3706 20.2747 0.0000 0.0000 -161427.3467 0.0000 -161427.3467 -161427.3467 0.0000 18398.0085 -5366.6215 431909.7779 18398.0085 -5366.6215 LINE MINIMIZER BRACKET: DX 0.00133854 0.000885293 DU -50.9705 22.2542 DUDX -75904 -203.834 50444.4 PRESSURE: 563 18238.9 -17.4802 128.031 -34.3549 18596.8 -0.153493 127.413 -1.59585 18361.6 GPRESSURE: 563 -5497.61 -68.6946 34.8082 -90.3125 -5286.16 21.4243 54.1895 43.9057 -5316.75 ENERGY: 563 76.7944 218.6573 661.7691 7.6615 -179383.1709 16970.8919 20.2803 0.0000 0.0000 -161427.1163 0.0000 -161427.1163 -161427.1163 0.0000 18399.1211 -5366.8419 431909.7779 18399.1211 -5366.8419 LINE MINIMIZER BRACKET: DX 0.00133854 8.85293e-05 DU -50.9705 0.230452 DUDX -75904 -203.834 4837.99 PRESSURE: 564 18238.5 -17.0086 127.587 -33.8779 18595.3 -1.01217 126.967 -2.44585 18360.6 GPRESSURE: 564 -5496.88 -68.3199 34.4643 -90.319 -5286.81 20.4811 52.9932 42.766 -5316.21 ENERGY: 564 74.8000 218.0281 661.7090 7.6422 -179376.5828 16966.8229 20.2752 0.0000 0.0000 -161427.3054 0.0000 -161427.3054 -161427.3054 0.0000 18398.1294 -5366.6345 431909.7779 18398.1294 -5366.6345 LINE MINIMIZER BRACKET: DX 0.00133854 8.85293e-06 DU -50.9705 0.041355 DUDX -75904 -203.834 300.242 PRESSURE: 565 18238.4 -16.9676 127.542 -33.8354 18595.1 -1.10011 126.919 -2.5352 18360.5 GPRESSURE: 565 -5496.81 -68.2882 34.4268 -90.3236 -5286.91 20.3893 52.8694 42.6428 -5316.17 ENERGY: 565 74.6127 217.9686 661.7031 7.6406 -179375.9781 16966.4138 20.2747 0.0000 0.0000 -161427.3645 0.0000 -161427.3645 -161427.3645 0.0000 18398.0156 -5366.6302 431909.7779 18398.0156 -5366.6302 LINE MINIMIZER BRACKET: DX 8.85293e-07 7.96764e-06 DU -0.017759 0.059114 DUDX -203.834 -153.728 300.242 PRESSURE: 566 18238.4 -16.97 127.548 -33.8393 18595.2 -1.09297 126.924 -2.52542 18360.5 GPRESSURE: 566 -5496.81 -68.2913 34.43 -90.3234 -5286.89 20.3951 52.8853 42.6598 -5316.16 ENERGY: 566 74.6314 217.9745 661.7037 7.6408 -179376.0034 16966.4590 20.2748 0.0000 0.0000 -161427.3193 0.0000 -161427.3193 -161427.3193 0.0000 18398.0384 -5366.6179 431909.7779 18398.0384 -5366.6179 LINE MINIMIZER BRACKET: DX 8.85293e-07 7.96764e-07 DU -0.017759 0.0452046 DUDX -203.834 -153.728 -108.268 PRESSURE: 567 18238.4 -16.9675 127.542 -33.8359 18595.1 -1.10082 126.919 -2.5349 18360.5 GPRESSURE: 567 -5496.81 -68.2881 34.4264 -90.3241 -5286.91 20.3887 52.8694 42.6431 -5316.17 ENERGY: 567 74.6127 217.9686 661.7031 7.6406 -179375.9766 16966.4139 20.2747 0.0000 0.0000 -161427.3629 0.0000 -161427.3629 -161427.3629 0.0000 18398.0159 -5366.6300 431909.7779 18398.0159 -5366.6300 LINE MINIMIZER REDUCING GRADIENT FROM 76445.5 TO 76.4455 PRESSURE: 568 18393.4 32.6296 119.373 15.7869 18692.6 -26.1242 118.914 -27.9242 18445.5 GPRESSURE: 568 -5374.54 -10.8457 24.4407 -40.9782 -5208.77 -5.83708 47.3875 8.8655 -5273.09 ENERGY: 568 118.9844 227.2102 662.6329 8.5205 -179556.9467 17071.1355 20.5548 0.0000 0.0000 -161447.9084 0.0000 -161447.9084 -161447.9084 0.0000 18510.4929 -5285.4652 431909.7779 18510.4929 -5285.4652 PRESSURE: 569 18535.2 78.1748 107.365 61.3564 18772.9 -52.8011 107.067 -54.9673 18528.5 GPRESSURE: 569 -5265.3 41.1914 11.231 2.96382 -5146.63 -32.7348 39.203 -25.5227 -5230.65 ENERGY: 569 349.3111 285.5607 666.2436 14.4284 -179706.8797 17198.7711 21.0979 0.0000 0.0000 -161171.4668 0.0000 -161171.4668 -161171.4668 0.0000 18612.1923 -5214.1922 431909.7779 18612.1923 -5214.1922 LINE MINIMIZER BRACKET: DX 0.00218424 0.00218424 DU -20.5454 276.442 DUDX -76445.5 58091.1 195373 PRESSURE: 570 18328.4 11.7656 123.312 -5.08775 18653 -15.1193 122.784 -16.7629 18409.4 GPRESSURE: 570 -5425.35 -34.9519 29.1018 -61.5686 -5240.12 5.55229 50.022 23.5284 -5291.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 77.1310 217.1893 661.8979 7.5174 -179482.7295 17023.5273 20.4021 0.0000 0.0000 -161475.0646 0.0000 -161475.0646 -161475.0646 0.0000 18463.6056 -5318.9141 431909.7779 18463.6056 -5318.9141 LINE MINIMIZER BRACKET: DX 0.00124431 0.000939924 DU -47.7017 27.1562 DUDX -76445.5 -167.802 58091.1 PRESSURE: 571 18335 13.8878 122.973 -2.96472 18657.1 -16.1919 122.451 -17.8498 18413 GPRESSURE: 571 -5420.17 -32.4926 28.6864 -59.4651 -5236.87 4.4321 49.804 22.085 -5289.42 ENERGY: 571 79.7672 217.7801 661.9486 7.5755 -179490.3985 17028.1047 20.4152 0.0000 0.0000 -161474.8072 0.0000 -161474.8072 -161474.8072 0.0000 18468.3841 -5315.4842 431909.7779 18468.3841 -5315.4842 LINE MINIMIZER BRACKET: DX 0.00124431 9.39924e-05 DU -47.7017 0.257393 DUDX -76445.5 -167.802 5632.05 PRESSURE: 572 18329.1 11.9845 123.294 -4.86992 18653.4 -15.2227 122.767 -16.8668 18409.8 GPRESSURE: 572 -5424.83 -34.6965 29.0799 -61.3509 -5239.79 5.44635 50.0174 23.3918 -5291.07 ENERGY: 572 77.3791 217.2443 661.9028 7.5228 -179483.4627 17023.9818 20.4034 0.0000 0.0000 -161475.0287 0.0000 -161475.0287 -161475.0287 0.0000 18464.0906 -5318.5625 431909.7779 18464.0906 -5318.5625 LINE MINIMIZER BRACKET: DX 0.00124431 9.39924e-06 DU -47.7017 0.0359312 DUDX -76445.5 -167.802 411.928 PRESSURE: 573 18328.5 11.7848 123.318 -5.0695 18653 -15.1261 122.789 -16.7688 18409.4 GPRESSURE: 573 -5425.29 -34.9276 29.1099 -61.5517 -5240.1 5.54832 50.033 23.52 -5291.25 ENERGY: 573 77.1556 217.1948 661.8984 7.5179 -179482.7940 17023.5698 20.4022 0.0000 0.0000 -161475.0553 0.0000 -161475.0553 -161475.0553 0.0000 18463.6530 -5318.8791 431909.7779 18463.6530 -5318.8791 LINE MINIMIZER BRACKET: DX 0.00124431 9.39924e-07 DU -47.7017 0.00933883 DUDX -76445.5 -167.802 -109.883 PRESSURE: 574 18328.4 11.7656 123.313 -5.08804 18653 -15.12 122.784 -16.7631 18409.4 GPRESSURE: 574 -5425.35 -34.9516 29.1022 -61.569 -5240.12 5.55157 50.0224 23.528 -5291.27 ENERGY: 574 77.1310 217.1893 661.8979 7.5174 -179482.7281 17023.5268 20.4021 0.0000 0.0000 -161475.0637 0.0000 -161475.0637 -161475.0637 0.0000 18463.6053 -5318.9144 431909.7779 18463.6053 -5318.9144 LINE MINIMIZER REDUCING GRADIENT FROM 80214 TO 80.214 PRESSURE: 575 18376.8 -30.8904 130.104 -47.5342 18707.9 -1.13239 130.051 -3.35076 18511.8 GPRESSURE: 575 -5428.07 -94.294 45.3837 -120.552 -5213.97 28.925 52.8326 29.353 -5212.27 ENERGY: 575 111.0428 225.3363 662.5826 8.1797 -179657.7084 17122.0038 20.5464 0.0000 0.0000 -161508.0166 0.0000 -161508.0166 -161508.0166 0.0000 18532.1549 -5284.7699 431909.7779 18532.1549 -5284.7699 PRESSURE: 576 18416.1 -75.7152 135.523 -92.1481 18750.5 12.4823 135.947 9.68543 18612.9 GPRESSURE: 576 -5438.28 -156.609 61.4131 -182.665 -5198.09 52.5783 55.7735 35.6414 -5134.11 ENERGY: 576 304.3531 274.6364 664.8180 11.7273 -179802.9869 17241.7476 20.8957 0.0000 0.0000 -161284.8087 0.0000 -161284.8087 -161284.8087 0.0000 18593.1482 -5256.8259 431909.7779 18593.1482 -5256.8259 LINE MINIMIZER BRACKET: DX 0.00198885 0.00198885 DU -32.953 223.208 DUDX -80214 47428.4 177483 PRESSURE: 577 18360 -14.8241 127.711 -31.5462 18689.1 -6.26346 127.482 -8.26841 18474.2 GPRESSURE: 577 -5425.99 -71.9465 39.3532 -98.2872 -5222.3 20.2194 51.7477 27.1645 -5241.25 ENERGY: 577 79.8447 217.5204 662.1486 7.6031 -179596.2497 17083.2419 20.4690 0.0000 0.0000 -161525.4219 0.0000 -161525.4219 -161525.4219 0.0000 18507.7785 -5296.5120 431909.7779 18507.7785 -5296.5120 LINE MINIMIZER BRACKET: DX 0.00125188 0.000736968 DU -50.3582 17.4052 DUDX -80214 -163.58 47428.4 PRESSURE: 578 18361.8 -16.4126 127.955 -33.1257 18691.1 -5.75225 127.746 -7.78003 18477.9 GPRESSURE: 578 -5426.13 -74.1562 39.9573 -100.487 -5221.38 21.0778 51.8579 27.3763 -5238.34 ENERGY: 578 81.9777 218.0470 662.1825 7.6431 -179602.5545 17086.9906 20.4755 0.0000 0.0000 -161525.2381 0.0000 -161525.2381 -161525.2381 0.0000 18510.2766 -5295.2832 431909.7779 18510.2766 -5295.2832 LINE MINIMIZER BRACKET: DX 0.00125188 7.36968e-05 DU -50.3582 0.18375 DUDX -80214 -163.58 4577.55 PRESSURE: 579 18360.2 -14.991 127.743 -31.7108 18689.4 -6.21693 127.518 -8.2247 18474.5 GPRESSURE: 579 -5425.99 -72.1749 39.4231 -98.5159 -5222.18 20.2997 51.7723 27.1817 -5240.95 ENERGY: 579 80.0481 217.5705 662.1519 7.6069 -179596.8336 17083.6161 20.4697 0.0000 0.0000 -161525.3703 0.0000 -161525.3703 -161525.3703 0.0000 18508.0417 -5296.3762 431909.7779 18508.0417 -5296.3762 LINE MINIMIZER BRACKET: DX 0.00125188 7.36968e-06 DU -50.3582 0.0515342 DUDX -80214 -163.58 310.25 PRESSURE: 580 18360 -14.8454 127.706 -31.5667 18689.2 -6.26265 127.477 -8.26806 18474.2 GPRESSURE: 580 -5425.99 -71.9715 39.3531 -98.3165 -5222.29 20.2204 51.7414 27.1635 -5241.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 79.8649 217.5254 662.1490 7.6035 -179596.3480 17083.2763 20.4691 0.0000 0.0000 -161525.4599 0.0000 -161525.4599 -161525.4599 0.0000 18507.7954 -5296.5083 431909.7779 18507.7954 -5296.5083 LINE MINIMIZER BRACKET: DX 7.36968e-07 6.63271e-06 DU -0.0379873 0.0895215 DUDX -163.58 -116.317 310.25 PRESSURE: 581 18360.1 -14.8655 127.708 -31.5871 18689.2 -6.26276 127.481 -8.26845 18474.2 GPRESSURE: 581 -5425.99 -72.0005 39.3588 -98.3456 -5222.27 20.2242 51.7448 27.1592 -5241.2 ENERGY: 581 79.8831 217.5299 662.1493 7.6038 -179596.3747 17083.3102 20.4691 0.0000 0.0000 -161525.4292 0.0000 -161525.4292 -161525.4292 0.0000 18507.8266 -5296.4889 431909.7779 18507.8266 -5296.4889 LINE MINIMIZER BRACKET: DX 7.36968e-07 6.63271e-07 DU -0.0379873 0.030675 DUDX -163.58 -116.317 -73.3898 PRESSURE: 582 18360 -14.8457 127.706 -31.5672 18689.2 -6.26263 127.477 -8.26796 18474.2 GPRESSURE: 582 -5425.99 -71.9719 39.3534 -98.3169 -5222.29 20.2204 51.742 27.1635 -5241.24 ENERGY: 582 79.8649 217.5254 662.1490 7.6035 -179596.3478 17083.2760 20.4691 0.0000 0.0000 -161525.4599 0.0000 -161525.4599 -161525.4599 0.0000 18507.7952 -5296.5086 431909.7779 18507.7952 -5296.5086 LINE MINIMIZER REDUCING GRADIENT FROM 89492.5 TO 89.4925 PRESSURE: 583 18458.9 15.7898 116.053 -1.12627 18755.2 -24.3869 116.512 -26.9929 18508.3 GPRESSURE: 583 -5330.55 -32.2145 33.0592 -53.3156 -5175.79 0.545967 53.3254 6.23146 -5225.44 ENERGY: 583 84.1124 223.3214 662.3294 9.0054 -179763.1765 17179.4420 20.5897 0.0000 0.0000 -161584.3762 0.0000 -161584.3762 -161584.3762 0.0000 18574.1291 -5243.9265 431909.7779 18574.1291 -5243.9265 PRESSURE: 584 18558.9 45.0511 102.816 27.9415 18817.8 -43.1105 103.963 -46.3198 18540 GPRESSURE: 584 -5232.83 5.23111 25.5543 -10.3848 -5130.9 -18.7121 54.3227 -14.2407 -5209.2 ENERGY: 584 188.4868 261.9354 664.1619 14.6615 -179902.2282 17295.6223 20.9042 0.0000 0.0000 -161456.4561 0.0000 -161456.4561 -161456.4561 0.0000 18638.9292 -5190.9739 431909.7779 18638.9292 -5190.9739 LINE MINIMIZER BRACKET: DX 0.00168586 0.00168586 DU -58.9162 127.92 DUDX -89492.5 20060.4 132359 PRESSURE: 585 18440.8 10.3058 118.274 -6.57486 18743.5 -21.0269 118.609 -23.5231 18502.3 GPRESSURE: 585 -5348.06 -39.317 34.2724 -61.3585 -5184.07 4.09978 53.0452 10.0179 -5228.26 ENERGY: 585 75.8735 219.8115 662.1688 8.4308 -179734.7874 17160.5160 20.5532 0.0000 0.0000 -161587.4335 0.0000 -161587.4335 -161587.4335 0.0000 18562.2159 -5253.4602 431909.7779 18562.2159 -5253.4602 LINE MINIMIZER BRACKET: DX 0.00137845 0.000307401 DU -61.9735 3.05733 DUDX -89492.5 -134.484 20060.4 PRESSURE: 586 18442.7 10.8628 118.062 -6.0212 18744.7 -21.3672 118.411 -23.8732 18502.9 GPRESSURE: 586 -5346.3 -38.5965 34.1599 -60.546 -5183.24 3.74406 53.0832 9.63623 -5227.96 ENERGY: 586 76.5474 220.1131 662.1824 8.4818 -179737.6403 17162.3828 20.5566 0.0000 0.0000 -161587.3761 0.0000 -161587.3761 -161587.3761 0.0000 18563.4185 -5252.4986 431909.7779 18563.4185 -5252.4986 LINE MINIMIZER BRACKET: DX 0.00137845 3.07401e-05 DU -61.9735 0.0573416 DUDX -89492.5 -134.484 1877.83 PRESSURE: 587 18441 10.3678 118.266 -6.51067 18743.6 -21.0587 118.6 -23.5567 18502.4 GPRESSURE: 587 -5347.87 -39.2359 34.2762 -61.2687 -5183.98 4.06764 53.0607 9.97933 -5228.22 ENERGY: 587 75.9394 219.8412 662.1702 8.4358 -179735.0457 17160.7052 20.5536 0.0000 0.0000 -161587.4003 0.0000 -161587.4003 -161587.4003 0.0000 18562.3411 -5253.3578 431909.7779 18562.3411 -5253.3578 LINE MINIMIZER BRACKET: DX 0.00137845 3.07401e-06 DU -61.9735 0.0331756 DUDX -89492.5 -134.484 66.4546 LINE MINIMIZER REDUCING GRADIENT FROM 75901.5 TO 75.9015 PRESSURE: 588 18462.3 -16.6051 122.512 -33.7854 18801.1 -0.422339 123.527 -3.06293 18551.8 GPRESSURE: 588 -5354.97 -68.8946 42.6857 -88.9329 -5134.13 34.6438 48.6421 27.7458 -5194.56 ENERGY: 588 86.8910 222.9763 662.1500 8.6285 -179886.7646 17252.9787 20.7291 0.0000 0.0000 -161632.4111 0.0000 -161632.4111 -161632.4111 0.0000 18605.0826 -5227.8869 431909.7779 18605.0826 -5227.8869 PRESSURE: 589 18480.9 -46.4935 126.439 -63.9746 18854.1 18.5258 128.136 15.7386 18597.5 GPRESSURE: 589 -5365.42 -101.625 51.0245 -119.403 -5087.78 64.869 44.6193 45.1021 -5163.19 ENERGY: 589 208.0724 261.7639 663.5341 11.4898 -180013.3866 17363.5201 21.1171 0.0000 0.0000 -161483.8892 0.0000 -161483.8892 -161483.8892 0.0000 18644.1607 -5205.4617 431909.7779 18644.1607 -5205.4617 LINE MINIMIZER BRACKET: DX 0.0018489 0.0018489 DU -45.0108 148.522 DUDX -75901.5 27641.1 133578 PRESSURE: 590 18457 -9.15343 121.405 -26.2541 18786.4 -5.7499 122.24 -8.35337 18539.1 GPRESSURE: 590 -5352.64 -60.7251 40.4531 -81.2813 -5146.92 26.5281 49.7703 23.0511 -5203.16 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 73.2118 218.6733 662.0166 8.3189 -179848.8244 17226.8037 20.6617 0.0000 0.0000 -161639.1385 0.0000 -161639.1385 -161639.1385 0.0000 18594.1763 -5234.2405 431909.7779 18594.1763 -5234.2405 LINE MINIMIZER BRACKET: DX 0.00135736 0.000491535 DU -51.7382 6.72744 DUDX -75901.5 -129.931 27641.1 PRESSURE: 591 18457.5 -9.8799 121.507 -26.989 18787.9 -5.20617 122.362 -7.8136 18540.4 GPRESSURE: 591 -5352.87 -61.5239 40.6661 -82.0262 -5145.64 27.3483 49.6479 23.5242 -5202.29 ENERGY: 591 74.2287 218.9897 662.0255 8.3414 -179852.7227 17229.3671 20.6678 0.0000 0.0000 -161639.1026 0.0000 -161639.1026 -161639.1026 0.0000 18595.2704 -5233.6035 431909.7779 18595.2704 -5233.6035 LINE MINIMIZER BRACKET: DX 0.00135736 4.91535e-05 DU -51.7382 0.0359575 DUDX -75901.5 -129.931 2637.45 PRESSURE: 592 18457 -9.23303 121.415 -26.3335 18786.6 -5.7054 122.252 -8.30883 18539.2 GPRESSURE: 592 -5352.67 -60.8089 40.4773 -81.3605 -5146.79 26.6004 49.7532 23.0854 -5203.07 ENERGY: 592 73.3100 218.7038 662.0175 8.3210 -179849.2107 17227.0600 20.6623 0.0000 0.0000 -161639.1362 0.0000 -161639.1362 -161639.1362 0.0000 18594.2877 -5234.1753 431909.7779 18594.2877 -5234.1753 LINE MINIMIZER BRACKET: DX 0.00135736 4.91535e-06 DU -51.7382 0.00226689 DUDX -75901.5 -129.931 147.093 PRESSURE: 593 18457 -9.14848 121.408 -26.2491 18786.4 -5.75009 122.245 -8.35322 18539.1 GPRESSURE: 593 -5352.65 -60.7204 40.4573 -81.2752 -5146.91 26.5322 49.7731 23.0493 -5203.16 ENERGY: 593 73.2225 218.6766 662.0167 8.3191 -179848.8778 17226.8306 20.6618 0.0000 0.0000 -161639.1505 0.0000 -161639.1505 -161639.1505 0.0000 18594.1830 -5234.2384 431909.7779 18594.1830 -5234.2384 LINE MINIMIZER BRACKET: DX 5.40211e-07 4.37514e-06 DU -0.0119859 0.0142528 DUDX -129.931 -99.4687 147.093 PRESSURE: 594 18457 -9.15594 121.41 -26.2566 18786.4 -5.74753 122.249 -8.34958 18539.1 GPRESSURE: 594 -5352.64 -60.7284 40.4613 -81.2814 -5146.9 26.5378 49.7769 23.0522 -5203.15 ENERGY: 594 73.2312 218.6793 662.0168 8.3193 -179848.9232 17226.8577 20.6618 0.0000 0.0000 -161639.1570 0.0000 -161639.1570 -161639.1570 0.0000 18594.1934 -5234.2329 431909.7779 18594.1934 -5234.2329 LINE MINIMIZER BRACKET: DX 4.37514e-07 3.93762e-06 DU -0.00652438 0.0207772 DUDX -99.4687 -74.6554 147.093 LINE MINIMIZER REDUCING GRADIENT FROM 76645 TO 76.645 PRESSURE: 595 18558.5 17.8555 103.665 0.839526 18856.3 -14.1151 105.136 -16.9867 18603.2 GPRESSURE: 595 -5271.6 -32.7712 14.8173 -47.4955 -5097.75 21.0812 28.7608 7.89635 -5167.22 ENERGY: 595 89.9453 221.3368 661.9057 7.9584 -179987.8656 17308.1511 20.8346 0.0000 0.0000 -161677.7338 0.0000 -161677.7338 -161677.7338 0.0000 18672.6711 -5178.8568 431909.7779 18672.6711 -5178.8568 PRESSURE: 596 18652.8 41.2952 88.1876 24.3623 18918.5 -21.3745 90.2941 -24.5172 18666.4 GPRESSURE: 596 -5196.53 -8.94683 -8.61542 -17.6038 -5054.6 16.6578 10.3375 -6.00517 -5130.28 ENERGY: 596 217.0975 253.1702 663.1949 10.5562 -180105.1102 17404.6020 21.1645 0.0000 0.0000 -161535.3247 0.0000 -161535.3247 -161535.3247 0.0000 18745.9029 -5127.1384 431909.7779 18745.9029 -5127.1384 LINE MINIMIZER BRACKET: DX 0.00166927 0.00166927 DU -38.5768 142.409 DUDX -76645 30794.2 140236 PRESSURE: 597 18530.2 10.5001 108.507 -6.53986 18837.2 -11.8182 109.795 -14.6158 18585.1 GPRESSURE: 597 -5294.08 -40.3524 21.924 -56.7358 -5111.08 22.5527 34.4953 12.1082 -5177.45 ENERGY: 597 73.9065 217.5994 661.7944 7.7572 -179950.3306 17283.4895 20.7692 0.0000 0.0000 -161685.0144 0.0000 -161685.0144 -161685.0144 0.0000 18650.8662 -5194.2038 431909.7779 18650.8662 -5194.2038 LINE MINIMIZER BRACKET: DX 0.00119246 0.000476806 DU -45.8574 7.28061 DUDX -76645 -105.113 30794.2 PRESSURE: 598 18533.1 11.2489 108.007 -5.78879 18839.2 -12.0546 109.317 -14.8578 18586.9 GPRESSURE: 598 -5291.79 -39.5774 21.1987 -55.8018 -5109.74 22.4018 33.9073 11.6772 -5176.41 ENERGY: 598 75.1047 217.8657 661.8004 7.7664 -179954.1416 17285.9044 20.7752 0.0000 0.0000 -161684.9248 0.0000 -161684.9248 -161684.9248 0.0000 18653.0775 -5192.6444 431909.7779 18653.0775 -5192.6444 LINE MINIMIZER BRACKET: DX 0.00119246 4.76806e-05 DU -45.8574 0.0896154 DUDX -76645 -105.113 2976.14 PRESSURE: 599 18530.5 10.5782 108.453 -6.46179 18837.4 -11.8382 109.745 -14.6353 18585.3 GPRESSURE: 599 -5293.86 -40.2678 21.8466 -56.6395 -5110.97 22.5417 34.4335 12.0676 -5177.34 ENERGY: 599 74.0223 217.6249 661.7950 7.7580 -179950.7289 17283.7315 20.7698 0.0000 0.0000 -161685.0275 0.0000 -161685.0275 -161685.0275 0.0000 18651.0808 -5194.0543 431909.7779 18651.0808 -5194.0543 LINE MINIMIZER BRACKET: DX 4.76806e-06 4.29126e-05 DU -0.0130751 0.102691 DUDX -105.113 202.915 2976.14 PRESSURE: 600 18530.5 10.5664 108.455 -6.4746 18837.4 -11.8369 109.747 -14.6332 18585.3 GPRESSURE: 600 -5293.87 -40.2816 21.8502 -56.6572 -5110.98 22.543 34.4365 12.0724 -5177.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 74.0106 217.6224 661.7949 7.7580 -179950.6964 17283.7087 20.7698 0.0000 0.0000 -161685.0321 0.0000 -161685.0321 -161685.0321 0.0000 18651.0605 -5194.0690 431909.7779 18651.0605 -5194.0690 LINE MINIMIZER BRACKET: DX 4.29126e-06 4.76806e-07 DU -0.0177131 0.00463801 DUDX -105.113 172.127 202.915 PRESSURE: 601 18530.5 10.5571 108.451 -6.48497 18837.4 -11.8369 109.744 -14.6332 18585.3 GPRESSURE: 601 -5293.9 -40.2927 21.8479 -56.6699 -5110.99 22.5401 34.4357 12.0719 -5177.37 ENERGY: 601 74.0002 217.6201 661.7949 7.7579 -179950.6784 17283.6840 20.7697 0.0000 0.0000 -161685.0517 0.0000 -161685.0517 -161685.0517 0.0000 18651.0364 -5194.0873 431909.7779 18651.0364 -5194.0873 LINE MINIMIZER BRACKET: DX 3.86213e-06 4.29126e-07 DU -0.0373135 0.0196004 DUDX -105.113 144.669 172.127 PRESSURE: 602 18530.5 10.5532 108.459 -6.48945 18837.4 -11.8339 109.751 -14.6307 18585.3 GPRESSURE: 602 -5293.91 -40.2983 21.8578 -56.6768 -5111.01 22.545 34.4444 12.0758 -5177.37 ENERGY: 602 73.9908 217.6180 661.7948 7.7578 -179950.6381 17283.6657 20.7697 0.0000 0.0000 -161685.0413 0.0000 -161685.0413 -161685.0413 0.0000 18651.0207 -5194.0973 431909.7779 18651.0207 -5194.0973 LINE MINIMIZER BRACKET: DX 3.86213e-07 4.29126e-07 DU -0.0103501 0.0196004 DUDX 119.609 144.669 172.127 PRESSURE: 603 18530.5 10.5573 108.451 -6.48493 18837.4 -11.8369 109.744 -14.6331 18585.3 GPRESSURE: 603 -5293.9 -40.2926 21.8482 -56.6698 -5110.99 22.5401 34.4357 12.072 -5177.37 ENERGY: 603 74.0002 217.6201 661.7949 7.7579 -179950.6781 17283.6841 20.7697 0.0000 0.0000 -161685.0513 0.0000 -161685.0513 -161685.0513 0.0000 18651.0366 -5194.0870 431909.7779 18651.0366 -5194.0870 LINE MINIMIZER REDUCING GRADIENT FROM 78443.9 TO 78.4439 PRESSURE: 604 18589.1 -4.4484 130.713 -21.0491 18895.9 2.39332 132.578 -0.835147 18627.5 GPRESSURE: 604 -5261.01 -54.7612 48.3389 -70.4231 -5075.81 38.2086 72.0427 21.9243 -5160.51 ENERGY: 604 83.6286 220.7067 662.5813 8.4310 -180083.3409 17356.6796 20.9001 0.0000 0.0000 -161730.4135 0.0000 -161730.4135 -161730.4135 0.0000 18704.1878 -5165.7787 431909.7779 18704.1878 -5165.7787 PRESSURE: 605 18641.9 -21.3103 154.437 -37.4654 18949.1 17.9385 156.877 14.2794 18669.9 GPRESSURE: 605 -5232.58 -71.5795 76.3036 -86.3024 -5044.53 55.622 111.258 33.5926 -5141.69 ENERGY: 605 178.8055 246.8566 664.5889 11.6794 -180196.7020 17442.1603 21.1527 0.0000 0.0000 -161631.4586 0.0000 -161631.4586 -161631.4586 0.0000 18753.6432 -5139.6001 431909.7779 18753.6432 -5139.6001 LINE MINIMIZER BRACKET: DX 0.0014905 0.0014905 DU -45.3622 98.9549 DUDX -78443.9 17733.2 115374 PRESSURE: 606 18578.8 -1.54115 126.505 -18.2218 18885.6 -0.314457 128.264 -3.46331 18619.8 GPRESSURE: 606 -5266.69 -51.9284 43.3487 -67.7145 -5081.97 35.2105 64.9911 19.9788 -5163.7 ENERGY: 606 75.4073 218.4181 662.3448 8.1152 -180060.3577 17342.3598 20.8669 0.0000 0.0000 -161732.8456 0.0000 -161732.8456 -161732.8456 0.0000 18694.7116 -5170.7884 431909.7779 18694.7116 -5170.7884 LINE MINIMIZER BRACKET: DX 0.00121613 0.00027437 DU -47.7943 2.43207 DUDX -78443.9 -87.9022 17733.2 PRESSURE: 607 18579.8 -1.81927 126.918 -18.4922 18886.6 -0.0562337 128.687 -3.21518 18620.6 GPRESSURE: 607 -5266.11 -52.1975 43.8431 -67.9712 -5081.35 35.499 65.6842 20.1562 -5163.39 ENERGY: 607 76.0987 218.6117 662.3666 8.1429 -180062.6738 17343.7774 20.8700 0.0000 0.0000 -161732.8064 0.0000 -161732.8064 -161732.8064 0.0000 18695.6669 -5170.2815 431909.7779 18695.6669 -5170.2815 LINE MINIMIZER BRACKET: DX 0.00121613 2.7437e-05 DU -47.7943 0.0392159 DUDX -78443.9 -87.9022 1690.89 PRESSURE: 608 18578.9 -1.58131 126.55 -18.2604 18885.7 -0.295742 128.312 -3.44636 18619.9 GPRESSURE: 608 -5266.63 -51.9654 43.4054 -67.7528 -5081.89 35.2307 65.0642 19.9877 -5163.67 ENERGY: 608 75.4751 218.4371 662.3470 8.1180 -180060.5688 17342.5065 20.8672 0.0000 0.0000 -161732.8179 0.0000 -161732.8179 -161732.8179 0.0000 18694.8152 -5170.7295 431909.7779 18694.8152 -5170.7295 LINE MINIMIZER BRACKET: DX 0.00121613 2.7437e-06 DU -47.7943 0.0277123 DUDX -78443.9 -87.9022 90.0854 PRESSURE: 609 18578.8 -1.54789 126.505 -18.2275 18885.6 -0.30881 128.265 -3.45749 18619.8 GPRESSURE: 609 -5266.69 -51.9359 43.3492 -67.7213 -5081.95 35.216 64.9951 19.9831 -5163.71 ENERGY: 609 75.4140 218.4200 662.3451 8.1155 -180060.3910 17342.3747 20.8669 0.0000 0.0000 -161732.8547 0.0000 -161732.8547 -161732.8547 0.0000 18694.7198 -5170.7846 431909.7779 18694.7198 -5170.7846 LINE MINIMIZER BRACKET: DX 2.7437e-07 2.46933e-06 DU -0.00913307 0.0368454 DUDX -87.9022 -70.0993 90.0854 LINE MINIMIZER REDUCING GRADIENT FROM 80135.1 TO 80.1351 PRESSURE: 610 18613.3 1.31963 111.16 -15.2322 18921.3 -9.49229 113.447 -12.8819 18666.9 GPRESSURE: 610 -5254.92 -57.6769 28.3403 -72.9211 -5060.01 29.0074 44.9791 -2.07727 -5125.98 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 76.1382 218.7144 663.5587 8.2642 -180183.3447 17409.7038 21.0174 0.0000 0.0000 -161785.9480 0.0000 -161785.9480 -161785.9480 0.0000 18733.8317 -5146.9706 431909.7779 18733.8317 -5146.9706 PRESSURE: 611 18647 2.75623 94.9828 -13.6704 18956.8 -18.6462 97.7985 -22.2822 18710.8 GPRESSURE: 611 -5243.62 -65.012 12.987 -79.6309 -5036.79 23.6932 24.7893 -23.3542 -5089.72 ENERGY: 611 138.4751 238.6730 665.7091 9.9058 -180288.3728 17488.0265 21.2857 0.0000 0.0000 -161726.2976 0.0000 -161726.2976 -161726.2976 0.0000 18771.5094 -5123.3762 431909.7779 18771.5094 -5123.3762 LINE MINIMIZER BRACKET: DX 0.00135695 0.00135695 DU -53.0932 59.6503 DUDX -80135.1 2183.43 86056.9 PRESSURE: 612 18610 1.10057 112.71 -15.4655 18917.7 -8.57883 114.945 -11.9468 18662.3 GPRESSURE: 612 -5256.05 -57.0323 29.8375 -72.3266 -5062.24 29.5827 46.969 0.0787071 -5129.65 ENERGY: 612 73.2937 217.7991 663.3948 8.1822 -180171.8378 17402.5026 20.9971 0.0000 0.0000 -161785.6683 0.0000 -161785.6683 -161785.6683 0.0000 18730.0123 -5149.3127 431909.7779 18730.0123 -5149.3127 LINE MINIMIZER BRACKET: DX 0.000135695 0.00135695 DU -0.27968 59.6503 DUDX -6127.2 2183.43 86056.9 PRESSURE: 613 18612.5 1.26971 111.546 -15.2843 18920.4 -9.2613 113.821 -12.644 18665.7 GPRESSURE: 613 -5255.2 -57.5071 28.7127 -72.7588 -5060.59 29.1512 45.4757 -1.53195 -5126.92 ENERGY: 613 75.3474 218.4592 663.5157 8.2417 -180180.3760 17407.8422 21.0121 0.0000 0.0000 -161785.9578 0.0000 -161785.9578 -161785.9578 0.0000 18732.8530 -5147.5695 431909.7779 18732.8530 -5147.5695 LINE MINIMIZER BRACKET: DX 0.000100793 3.49015e-05 DU -0.289505 0.00982451 DUDX -6127.2 35.3556 2183.43 LINE MINIMIZER REDUCING GRADIENT FROM 74502 TO 74.502 PRESSURE: 614 18661.9 8.24332 120.053 -8.48753 18985.2 -2.03813 122.758 -5.41117 18704.3 GPRESSURE: 614 -5222.48 -55.9944 37.8722 -62.6717 -5002.56 33.0625 57.3545 7.896 -5104.23 ENERGY: 614 75.4294 215.8666 663.4215 7.6876 -180289.3728 17467.6405 21.2092 0.0000 0.0000 -161838.1180 0.0000 -161838.1180 -161838.1180 0.0000 18783.8151 -5109.7560 431909.7779 18783.8151 -5109.7560 PRESSURE: 615 18710.1 15.8326 129.029 -1.07548 19049.4 4.40592 132.167 1.04134 18741.6 GPRESSURE: 615 -5190.34 -54.2942 47.8704 -52.2661 -4944.16 37.1201 70.2041 17.2189 -5082.03 ENERGY: 615 129.5912 230.5735 664.3769 9.3939 -180381.7375 17537.7680 21.5112 0.0000 0.0000 -161788.5229 0.0000 -161788.5229 -161788.5229 0.0000 18833.7326 -5072.1756 431909.7779 18833.7326 -5072.1756 LINE MINIMIZER BRACKET: DX 0.00137596 0.00137596 DU -52.1602 49.5952 DUDX -74502 -1111.38 73469.2 PRESSURE: 616 18666.8 8.97386 120.925 -7.77592 18991.6 -1.3661 123.677 -4.74102 18708.1 GPRESSURE: 616 -5219.24 -55.8386 38.8304 -61.6481 -4996.74 33.4502 58.5979 8.82098 -5102.03 ENERGY: 616 78.4141 216.5577 663.4707 7.7566 -180299.3561 17474.1660 21.2347 0.0000 0.0000 -161837.7562 0.0000 -161837.7562 -161837.7562 0.0000 18788.8398 -5106.0059 431909.7779 18788.8398 -5106.0059 LINE MINIMIZER BRACKET: DX 0.00137596 0.000137596 DU -52.1602 0.361793 DUDX -74502 -1111.38 6281.9 PRESSURE: 617 18662.7 8.35246 120.179 -8.38343 18986.2 -1.94289 122.893 -5.31898 18704.9 GPRESSURE: 617 -5221.98 -55.9732 38.0116 -62.5186 -5001.67 33.1115 57.5398 8.02668 -5103.91 ENERGY: 617 75.8384 215.9575 663.4281 7.6964 -180290.8407 17468.6050 21.2129 0.0000 0.0000 -161838.1023 0.0000 -161838.1023 -161838.1023 0.0000 18784.5744 -5109.1883 431909.7779 18784.5744 -5109.1883 LINE MINIMIZER BRACKET: DX 0.00137596 2.04397e-05 DU -52.1602 0.0157513 DUDX -74502 -1111.38 -20.6376 PRESSURE: 618 18661.9 8.24448 120.052 -8.48714 18985.2 -2.04312 122.758 -5.41698 18704.3 GPRESSURE: 618 -5222.48 -55.9952 37.87 -62.6712 -5002.57 33.0584 57.3547 7.88795 -5104.23 ENERGY: 618 75.4292 215.8656 663.4215 7.6876 -180289.3813 17467.6421 21.2092 0.0000 0.0000 -161838.1262 0.0000 -161838.1262 -161838.1262 0.0000 18783.8139 -5109.7579 431909.7779 18783.8139 -5109.7579 LINE MINIMIZER REDUCING GRADIENT FROM 69157.4 TO 69.1574 PRESSURE: 619 18695.7 25.6075 103.134 8.7473 19016.8 -0.464665 106.161 -4.18979 18732.7 GPRESSURE: 619 -5198.2 -29.8378 15.9039 -43.5285 -4986.29 33.356 43.0423 13.4297 -5089.34 ENERGY: 619 74.2515 216.8874 663.3671 7.4266 -180395.9245 17525.9929 21.2942 0.0000 0.0000 -161886.7048 0.0000 -161886.7048 -161886.7048 0.0000 18815.0587 -5091.2725 431909.7779 18815.0587 -5091.2725 PRESSURE: 620 18726.7 43.9897 87.5934 27.0001 19046.1 2.61624 90.9362 -1.45949 18761.5 GPRESSURE: 620 -5175.57 -3.15722 -4.53715 -23.8436 -4970.95 35.5146 30.2762 20.5986 -5072.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 130.1761 235.9609 664.2104 8.9442 -180486.5554 17594.4675 21.4654 0.0000 0.0000 -161831.3308 0.0000 -161831.3308 -161831.3308 0.0000 18844.7445 -5072.9268 431909.7779 18844.7445 -5072.9268 LINE MINIMIZER BRACKET: DX 0.0014463 0.0014463 DU -48.5786 55.3739 DUDX -69157.4 2152.55 74756.3 PRESSURE: 621 18692.4 23.8247 104.759 6.97658 19013.8 -0.686775 107.753 -4.37628 18729.8 GPRESSURE: 621 -5200.55 -32.4757 18.0252 -45.4675 -4987.84 33.2524 44.3976 12.8048 -5090.89 ENERGY: 621 71.7967 215.9760 663.3317 7.3733 -180385.9818 17519.7319 21.2819 0.0000 0.0000 -161886.4903 0.0000 -161886.4903 -161886.4903 0.0000 18812.0249 -5093.0929 431909.7779 18812.0249 -5093.0929 LINE MINIMIZER BRACKET: DX 0.00014463 0.0014463 DU -0.21448 55.3739 DUDX -5041.62 2152.55 74756.3 PRESSURE: 622 18694.7 25.0786 103.617 8.22041 19015.9 -0.537113 106.634 -4.24994 18731.8 GPRESSURE: 622 -5198.9 -30.623 16.53 -44.1043 -4986.75 33.317 43.4457 13.2447 -5089.77 ENERGY: 622 73.4651 216.5978 663.3557 7.4090 -180392.9990 17524.1285 21.2905 0.0000 0.0000 -161886.7524 0.0000 -161886.7524 -161886.7524 0.0000 18814.1645 -5091.8074 431909.7779 18814.1645 -5091.8074 LINE MINIMIZER BRACKET: DX 0.000101813 4.28172e-05 DU -0.262067 0.0475866 DUDX -5041.62 15.981 2152.55 LINE MINIMIZER REDUCING GRADIENT FROM 82117 TO 82.117 PRESSURE: 623 18745.4 5.71501 110.513 -11.3766 19082.6 11.0185 113.717 6.94446 18762.5 GPRESSURE: 623 -5163.8 -53.7229 26.7821 -71.1303 -4930.28 44.4187 52.6563 21.7516 -5069.8 ENERGY: 623 77.4202 219.9086 663.1816 7.5267 -180495.6902 17580.0580 21.4608 0.0000 0.0000 -161926.1343 0.0000 -161926.1343 -161926.1343 0.0000 18863.5171 -5054.6298 431909.7779 18863.5171 -5054.6298 PRESSURE: 624 18789.7 -12.1792 120.331 -29.5062 19148.3 23.0902 123.728 18.6543 18793.6 GPRESSURE: 624 -5133.64 -75.8838 40.1549 -97.1277 -4873.35 55.9657 65.0004 30.432 -5048.41 ENERGY: 624 153.0206 240.8066 663.8133 9.0249 -180582.1663 17646.8626 21.7120 0.0000 0.0000 -161846.9263 0.0000 -161846.9263 -161846.9263 0.0000 18910.5241 -5018.4649 431909.7779 18910.5241 -5018.4649 LINE MINIMIZER BRACKET: DX 0.00119448 0.00119448 DU -39.382 79.2081 DUDX -82117 16425.7 116598 PRESSURE: 625 18737.4 8.834 109.165 -8.21744 19071.6 9.06568 112.341 5.04956 18757.4 GPRESSURE: 625 -5169.28 -49.9465 24.8618 -66.6946 -4939.68 42.5403 50.914 20.335 -5073.19 ENERGY: 625 71.7990 218.1368 663.1546 7.4108 -180479.7447 17570.0456 21.4269 0.0000 0.0000 -161927.7710 0.0000 -161927.7710 -161927.7710 0.0000 18855.4933 -5060.7156 431909.7779 18855.4933 -5060.7156 LINE MINIMIZER BRACKET: DX 0.000995877 0.000198602 DU -41.0186 1.63668 DUDX -82117 -73.9975 16425.7 LINE MINIMIZER REDUCING GRADIENT FROM 66490.6 TO 66.4906 PRESSURE: 626 18793.2 23.6532 114.836 6.33692 19094.1 9.45643 118.259 5.43185 18794.1 GPRESSURE: 626 -5130.92 -38.1566 32.6036 -51.0461 -4938.77 26.3057 63.5812 16.0597 -5054.49 ENERGY: 626 75.3215 216.8342 663.6731 8.0803 -180590.3364 17626.7274 21.6635 0.0000 0.0000 -161978.0365 0.0000 -161978.0365 -161978.0365 0.0000 18893.7967 -5041.3925 431909.7779 18893.7967 -5041.3925 PRESSURE: 627 18848 40.4741 121.643 22.893 19117.5 11.3249 125.313 7.29385 18832.5 GPRESSURE: 627 -5092.34 -24.5143 42.0505 -33.3622 -4934.81 12.2793 77.8894 13.71 -5032.63 ENERGY: 627 131.4634 232.6922 665.3522 11.4118 -180682.5014 17695.9865 22.0048 0.0000 0.0000 -161923.5904 0.0000 -161923.5904 -161923.5904 0.0000 18932.6497 -5019.9244 431909.7779 18932.6497 -5019.9244 LINE MINIMIZER BRACKET: DX 0.00153277 0.00153277 DU -50.2655 54.4461 DUDX -66490.6 1109.47 70164.3 PRESSURE: 628 18787.7 22.0838 114.247 4.79379 19091.8 9.34691 117.644 5.32934 18790.4 GPRESSURE: 628 -5134.75 -39.4101 31.7796 -52.695 -4938.99 27.8286 62.2678 16.4086 -5056.49 ENERGY: 628 72.6001 216.1908 663.5679 7.8942 -180580.1605 17620.5239 21.6351 0.0000 0.0000 -161977.7485 0.0000 -161977.7485 -161977.7485 0.0000 18889.9494 -5043.4103 431909.7779 18889.9494 -5043.4103 LINE MINIMIZER BRACKET: DX 0.000153277 0.00153277 DU -0.287924 54.4461 DUDX -5718.68 1109.47 70164.3 PRESSURE: 629 18792.2 23.3595 114.736 6.04993 19093.6 9.4396 118.155 5.41883 18793.4 GPRESSURE: 629 -5131.63 -38.3911 32.4574 -51.3502 -4938.83 26.5931 63.3466 16.1364 -5054.89 ENERGY: 629 74.7762 216.7005 663.6525 8.0437 -180588.4785 17625.5643 21.6581 0.0000 0.0000 -161978.0831 0.0000 -161978.0831 -161978.0831 0.0000 18893.0686 -5041.7816 431909.7779 18893.0686 -5041.7816 LINE MINIMIZER BRACKET: DX 0.00012482 2.84573e-05 DU -0.334578 0.0466533 DUDX -5718.68 -166.184 1109.47 PRESSURE: 630 18792.3 23.3911 114.738 6.07816 19093.7 9.43624 118.158 5.41354 18793.5 GPRESSURE: 630 -5131.56 -38.3678 32.465 -51.3204 -4938.81 26.5599 63.3619 16.1224 -5054.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 74.8299 216.7135 663.6546 8.0473 -180588.6381 17625.6824 21.6587 0.0000 0.0000 -161978.0518 0.0000 -161978.0518 -161978.0518 0.0000 18893.1495 -5041.7341 431909.7779 18893.1495 -5041.7341 LINE MINIMIZER BRACKET: DX 0.00012482 2.84573e-06 DU -0.334578 0.0313103 DUDX -5718.68 -166.184 -39.761 PRESSURE: 631 18792.2 23.3608 114.736 6.04669 19093.6 9.43922 118.153 5.41755 18793.4 GPRESSURE: 631 -5131.63 -38.3897 32.4576 -51.3536 -4938.83 26.5927 63.3454 16.1351 -5054.89 ENERGY: 631 74.7762 216.7005 663.6525 8.0437 -180588.4815 17625.5636 21.6581 0.0000 0.0000 -161978.0867 0.0000 -161978.0867 -161978.0867 0.0000 18893.0684 -5041.7818 431909.7779 18893.0684 -5041.7818 LINE MINIMIZER REDUCING GRADIENT FROM 70228 TO 70.228 PRESSURE: 632 18858.7 18.482 114.725 1.17622 19144.3 30.5938 118.476 26.2773 18852.5 GPRESSURE: 632 -5087.99 -37.8637 37.4491 -62.8522 -4902.04 47.786 63.2746 37.4128 -5009.48 ENERGY: 632 81.1497 220.5889 664.3594 9.1629 -180710.0300 17690.4619 21.8779 0.0000 0.0000 -162022.4293 0.0000 -162022.4293 -162022.4293 0.0000 18951.8135 -4999.8340 431909.7779 18951.8135 -4999.8340 PRESSURE: 633 18924.5 17.1156 114.94 -0.184218 19196.1 53.3532 119.019 48.7388 18913.9 GPRESSURE: 633 -5042.7 -34.2273 43.1001 -70.8503 -4861.66 71.6055 64.0711 60.9132 -4960.05 ENERGY: 633 160.5579 248.7870 666.0063 11.9536 -180807.5959 17772.4203 22.2241 0.0000 0.0000 -161925.6468 0.0000 -161925.6468 -161925.6468 0.0000 19011.4829 -4954.8025 431909.7779 19011.4829 -4954.8025 LINE MINIMIZER BRACKET: DX 0.00162134 0.00162134 DU -44.3427 96.7825 DUDX -70228 15801.5 103976 PRESSURE: 634 18846.6 19.1224 114.702 1.81605 19135 26.6358 118.39 22.3732 18841.6 GPRESSURE: 634 -5096.03 -38.1789 36.4819 -60.9819 -4908.94 43.7474 63.2211 33.3943 -5017.99 ENERGY: 634 74.4980 218.0753 664.1586 8.8323 -180689.5148 17677.3958 21.8282 0.0000 0.0000 -162024.7267 0.0000 -162024.7267 -162024.7267 0.0000 18941.0687 -5007.6523 431909.7779 18941.0687 -5007.6523 LINE MINIMIZER BRACKET: DX 0.00132448 0.000296859 DU -46.64 2.29733 DUDX -70228 -107.601 15801.5 PRESSURE: 635 18847.8 19.0513 114.706 1.74166 19136 27.0197 118.4 22.7505 18842.6 GPRESSURE: 635 -5095.22 -38.1545 36.5771 -61.18 -4908.25 44.1403 63.2251 33.7849 -5017.16 ENERGY: 635 75.0527 218.2896 664.1772 8.8629 -180691.5805 17678.6726 21.8330 0.0000 0.0000 -162024.6925 0.0000 -162024.6925 -162024.6925 0.0000 18942.1416 -5006.8757 431909.7779 18942.1416 -5006.8757 LINE MINIMIZER BRACKET: DX 0.00132448 2.96859e-05 DU -46.64 0.0341169 DUDX -70228 -107.601 1479.07 PRESSURE: 636 18846.7 19.1127 114.707 1.8059 19135.1 26.6639 118.395 22.4006 18841.6 GPRESSURE: 636 -5095.98 -38.179 36.4956 -61.0063 -4908.87 43.776 63.2296 33.4238 -5017.94 ENERGY: 636 74.5523 218.0964 664.1604 8.8354 -180689.7682 17677.5104 21.8287 0.0000 0.0000 -162024.7846 0.0000 -162024.7846 -162024.7846 0.0000 18941.1547 -5007.5961 431909.7779 18941.1547 -5007.5961 LINE MINIMIZER BRACKET: DX 2.96859e-06 2.67173e-05 DU -0.057981 0.092098 DUDX -107.601 51.444 1479.07 LINE MINIMIZER REDUCING GRADIENT FROM 69335.3 TO 69.3353 PRESSURE: 637 18847.9 18.6065 99.66 1.53311 19190.3 29.1165 103.785 24.4545 18897.9 GPRESSURE: 637 -5128.03 -41.364 21.8549 -65.5469 -4864.58 41.9254 38.3201 36.7414 -4978.9 ENERGY: 637 96.3476 222.2794 665.1209 7.9555 -180829.2389 17760.5326 22.0642 0.0000 0.0000 -162054.9387 0.0000 -162054.9387 -162054.9387 0.0000 18978.7041 -4990.5048 431909.7779 18978.7041 -4990.5048 PRESSURE: 638 18845.9 24.3894 83.0527 7.54636 19245.1 35.5207 87.6113 30.459 18961.5 GPRESSURE: 638 -5160.88 -39.588 5.9054 -64.4958 -4816.9 43.5507 12.581 43.393 -4929.9 ENERGY: 638 230.3525 261.9706 667.7628 10.2586 -180932.9302 17868.9438 22.4456 0.0000 0.0000 -161871.1964 0.0000 -161871.1964 -161871.1964 0.0000 19017.5177 -4969.2246 431909.7779 19017.5177 -4969.2246 LINE MINIMIZER BRACKET: DX 0.00195327 0.00195327 DU -30.1541 183.742 DUDX -69335.3 38788.2 149875 PRESSURE: 639 18848 18.0943 105.256 0.936351 19170.8 27.8696 109.225 23.3498 18877.1 GPRESSURE: 639 -5116.29 -40.7393 27.282 -64.5088 -4880.64 42.3016 47.3711 35.2956 -4993.79 ENERGY: 639 75.7679 216.5895 664.5847 7.9073 -180783.4614 17728.1807 21.9632 0.0000 0.0000 -162068.4681 0.0000 -162068.4681 -162068.4681 0.0000 18965.2847 -4996.9038 431909.7779 18965.2847 -4996.9038 LINE MINIMIZER BRACKET: DX 0.00125467 0.000698592 DU -43.6834 13.5294 DUDX -69335.3 -221.283 38788.2 PRESSURE: 640 18848 18.0957 104.701 0.946951 19172.7 27.9709 108.684 23.4351 18879.1 GPRESSURE: 640 -5117.45 -40.8416 26.7444 -64.6584 -4879.06 42.2456 46.4641 35.418 -4992.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 77.1817 216.9506 664.6285 7.8939 -180788.2821 17731.2751 21.9725 0.0000 0.0000 -162068.3798 0.0000 -162068.3798 -162068.3798 0.0000 18966.6123 -4996.2946 431909.7779 18966.6123 -4996.2946 LINE MINIMIZER BRACKET: DX 0.00125467 6.98592e-05 DU -43.6834 0.0882449 DUDX -69335.3 -221.283 3659.74 PRESSURE: 641 18848 18.0907 105.197 0.934877 19171 27.8806 109.167 23.3582 18877.3 GPRESSURE: 641 -5116.39 -40.7504 27.2307 -64.5274 -4880.48 42.2959 47.2787 35.307 -4993.65 ENERGY: 641 75.9029 216.6235 664.5890 7.9058 -180783.9316 17728.4848 21.9641 0.0000 0.0000 -162068.4615 0.0000 -162068.4615 -162068.4615 0.0000 18965.4198 -4996.8417 431909.7779 18965.4198 -4996.8417 LINE MINIMIZER BRACKET: DX 0.00125467 6.98592e-06 DU -43.6834 0.0066002 DUDX -69335.3 -221.283 166.457 PRESSURE: 642 18848 18.0932 105.24 0.935987 19170.8 27.8599 109.21 23.3381 18877.1 GPRESSURE: 642 -5116.29 -40.7398 27.2689 -64.5133 -4880.63 42.2888 47.3501 35.2845 -4993.79 ENERGY: 642 75.7814 216.5929 664.5852 7.9071 -180783.5202 17728.2073 21.9633 0.0000 0.0000 -162068.4831 0.0000 -162068.4831 -162068.4831 0.0000 18965.2908 -4996.9038 431909.7779 18965.2908 -4996.9038 LINE MINIMIZER BRACKET: DX 6.98592e-07 6.28733e-06 DU -0.0150095 0.0216097 DUDX -221.283 -182.574 166.457 PRESSURE: 643 18848 18.0899 105.239 0.932963 19170.8 27.8607 109.211 23.3394 18877.1 GPRESSURE: 643 -5116.3 -40.7492 27.2705 -64.5148 -4880.62 42.2887 47.3507 35.2878 -4993.77 ENERGY: 643 75.7935 216.5959 664.5855 7.9070 -180783.5683 17728.2330 21.9634 0.0000 0.0000 -162068.4899 0.0000 -162068.4899 -162068.4899 0.0000 18965.3027 -4996.8983 431909.7779 18965.3027 -4996.8983 LINE MINIMIZER BRACKET: DX 6.28733e-07 5.6586e-06 DU -0.00683241 0.0284421 DUDX -182.574 -147.283 166.457 PRESSURE: 644 18848 18.0936 105.23 0.93867 19170.8 27.8664 109.201 23.3446 18877.1 GPRESSURE: 644 -5116.3 -40.744 27.2593 -64.5111 -4880.6 42.2953 47.3366 35.2928 -4993.75 ENERGY: 644 75.8044 216.5986 664.5859 7.9069 -180783.5945 17728.2637 21.9635 0.0000 0.0000 -162068.4716 0.0000 -162068.4716 -162068.4716 0.0000 18965.3231 -4996.8840 431909.7779 18965.3231 -4996.8840 LINE MINIMIZER BRACKET: DX 6.28733e-07 5.6586e-07 DU -0.00683241 0.0182901 DUDX -182.574 -147.283 -116.12 PRESSURE: 645 18848 18.09 105.24 0.933141 19170.8 27.8609 109.211 23.3395 18877.1 GPRESSURE: 645 -5116.3 -40.7492 27.2711 -64.5146 -4880.62 42.2889 47.3506 35.2879 -4993.77 ENERGY: 645 75.7935 216.5959 664.5855 7.9070 -180783.5683 17728.2331 21.9634 0.0000 0.0000 -162068.4899 0.0000 -162068.4899 -162068.4899 0.0000 18965.3026 -4996.8983 431909.7779 18965.3026 -4996.8983 LINE MINIMIZER REDUCING GRADIENT FROM 71710.6 TO 71.7106 PRESSURE: 646 18967.5 36.8504 129.006 19.737 19217.1 27.6363 133.401 22.8565 18921.7 GPRESSURE: 646 -4997.6 -17.289 60.5326 -47.0253 -4851.12 29.7693 73.221 38.4439 -4969.74 ENERGY: 646 98.2045 225.8763 665.2549 7.8889 -180918.9319 17812.8259 22.3091 0.0000 0.0000 -162086.5722 0.0000 -162086.5722 -162086.5722 0.0000 19035.4461 -4939.4864 431909.7779 19035.4461 -4939.4864 PRESSURE: 647 19083.7 63.7618 150.748 46.6913 19259.5 23.7033 155.569 18.6637 18970 GPRESSURE: 647 -4877.65 12.9384 91.3734 -22.4589 -4821.25 14.0547 97.011 38.4666 -4937.72 ENERGY: 647 253.8772 279.6838 668.1076 12.9957 -181011.7385 17925.5653 22.8648 0.0000 0.0000 -161848.6442 0.0000 -161848.6442 -161848.6442 0.0000 19104.3907 -4878.8739 431909.7779 19104.3907 -4878.8739 LINE MINIMIZER BRACKET: DX 0.00201265 0.00201265 DU -18.0823 237.928 DUDX -71710.6 54194.9 182970 PRESSURE: 648 18916.9 27.792 119.063 10.6616 19198 28.1417 123.277 23.4752 18902.3 GPRESSURE: 648 -5048.46 -28.1871 46.5542 -55.3849 -4863.52 35.546 62.3667 37.446 -4980.81 ENERGY: 648 72.2598 216.4345 664.6952 7.2681 -180865.9732 17773.3599 22.1351 0.0000 0.0000 -162109.8205 0.0000 -162109.8205 -162109.8205 0.0000 19005.7121 -4964.2627 431909.7779 19005.7121 -4964.2627 LINE MINIMIZER BRACKET: DX 0.00114943 0.000863223 DU -41.3306 23.2483 DUDX -71710.6 -184.54 54194.9 PRESSURE: 649 18922 28.6273 120.07 11.496 19199.9 28.1327 124.303 23.4522 18904.2 GPRESSURE: 649 -5043.38 -27.1596 47.9724 -54.6072 -4862.28 35.0099 63.4691 37.5838 -4979.77 ENERGY: 649 73.7498 217.0080 664.7327 7.2877 -180871.6405 17777.0880 22.1508 0.0000 0.0000 -162109.6235 0.0000 -162109.6235 -162109.6235 0.0000 19008.6982 -4961.8098 431909.7779 19008.6982 -4961.8098 LINE MINIMIZER BRACKET: DX 0.00114943 8.63223e-05 DU -41.3306 0.197079 DUDX -71710.6 -184.54 5225.58 PRESSURE: 650 18917.4 27.8781 119.167 10.7456 19198.2 28.1569 123.383 23.4871 18902.5 GPRESSURE: 650 -5047.96 -28.0799 46.7047 -55.3078 -4863.4 35.5067 62.4835 37.4756 -4980.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 72.3978 216.4881 664.6988 7.2696 -180866.5603 17773.7324 22.1367 0.0000 0.0000 -162109.8369 0.0000 -162109.8369 -162109.8369 0.0000 19006.0083 -4964.0212 431909.7779 19006.0083 -4964.0212 LINE MINIMIZER BRACKET: DX 8.63223e-06 7.76901e-05 DU -0.0163699 0.213449 DUDX -184.54 356.457 5225.58 PRESSURE: 651 18917.4 27.8627 119.156 10.7311 19198.1 28.159 123.373 23.4902 18902.5 GPRESSURE: 651 -5048 -28.1027 46.688 -55.3156 -4863.41 35.514 62.4702 37.4763 -4980.69 ENERGY: 651 72.3839 216.4827 664.6984 7.2695 -180866.4721 17773.7021 22.1365 0.0000 0.0000 -162109.7989 0.0000 -162109.7989 -162109.7989 0.0000 19005.9931 -4964.0301 431909.7779 19005.9931 -4964.0301 LINE MINIMIZER BRACKET: DX 8.63223e-07 7.76901e-05 DU -0.0379678 0.213449 DUDX 302.325 356.457 5225.58 PRESSURE: 652 18917.4 27.8781 119.167 10.745 19198.2 28.1574 123.383 23.4873 18902.5 GPRESSURE: 652 -5047.96 -28.08 46.7048 -55.3083 -4863.4 35.5073 62.4835 37.4758 -4980.7 ENERGY: 652 72.3978 216.4881 664.6988 7.2696 -180866.5589 17773.7324 22.1367 0.0000 0.0000 -162109.8355 0.0000 -162109.8355 -162109.8355 0.0000 19006.0086 -4964.0209 431909.7779 19006.0086 -4964.0209 LINE MINIMIZER REDUCING GRADIENT FROM 62090.1 TO 62.0901 PRESSURE: 653 18940 23.636 105.484 6.4755 19250.1 45.1327 110.173 39.979 18964 GPRESSURE: 653 -5041.82 -37.3365 31.8238 -62.0159 -4837.47 49.9741 44.8969 53.8314 -4929.96 ENERGY: 653 96.5810 229.4166 666.1415 8.2492 -181012.9973 17856.6262 22.3935 0.0000 0.0000 -162133.5893 0.0000 -162133.5893 -162133.5893 0.0000 19051.3637 -4936.4169 431909.7779 19051.3637 -4936.4169 PRESSURE: 654 18961.3 20.5257 91.936 3.33677 19302.6 59.6131 97.0986 53.9737 19031.7 GPRESSURE: 654 -5034.27 -46.5255 17.922 -68.723 -4806.67 62.9387 28.7388 68.4555 -4869.35 ENERGY: 654 243.8794 282.1778 669.8510 12.6049 -181114.4491 17968.3097 22.8918 0.0000 0.0000 -161914.7345 0.0000 -161914.7345 -161914.7345 0.0000 19098.5196 -4903.4345 431909.7779 19098.5196 -4903.4345 LINE MINIMIZER BRACKET: DX 0.00230519 0.00230519 DU -23.7539 218.855 DUDX -62090.1 41882.2 148530 PRESSURE: 655 18931.3 25.1554 110.979 8.00725 19229.4 38.5886 115.478 33.6285 18938.8 GPRESSURE: 655 -5044.25 -33.6458 37.7111 -59.358 -4848.16 44.3675 51.798 47.4075 -4951.31 ENERGY: 655 72.1156 219.4197 665.2744 7.4541 -180959.5062 17820.1845 22.2614 0.0000 0.0000 -162152.7965 0.0000 -162152.7965 -162152.7965 0.0000 19033.1546 -4947.9071 431909.7779 19033.1546 -4947.9071 LINE MINIMIZER BRACKET: DX 0.00138018 0.000925008 DU -42.961 19.2071 DUDX -62090.1 -174.666 41882.2 PRESSURE: 656 18932.2 24.9954 110.421 7.84581 19231.5 39.2568 114.942 34.2786 18941.2 GPRESSURE: 656 -5044.02 -34.0148 37.1086 -59.6256 -4847.13 44.9411 51.0934 48.0556 -4949.26 ENERGY: 656 73.6706 220.1285 665.3439 7.5092 -180965.2187 17823.6229 22.2729 0.0000 0.0000 -162152.6707 0.0000 -162152.6707 -162152.6707 0.0000 19034.9562 -4946.8025 431909.7779 19034.9562 -4946.8025 LINE MINIMIZER BRACKET: DX 0.00138018 9.25008e-05 DU -42.961 0.125819 DUDX -62090.1 -174.666 4007.87 PRESSURE: 657 18931.4 25.1473 110.923 7.9982 19229.6 38.652 115.423 33.693 18939 GPRESSURE: 657 -5044.23 -33.6745 37.6539 -59.3802 -4848.08 44.4244 51.7262 47.4735 -4951.12 ENERGY: 657 72.2622 219.4877 665.2812 7.4593 -180960.0973 17820.5156 22.2626 0.0000 0.0000 -162152.8287 0.0000 -162152.8287 -162152.8287 0.0000 19033.3227 -4947.8085 431909.7779 19033.3227 -4947.8085 LINE MINIMIZER BRACKET: DX 9.25008e-06 8.32507e-05 DU -0.0321919 0.15801 DUDX -174.666 242.962 4007.87 PRESSURE: 658 18931.4 25.1468 110.929 7.99744 19229.6 38.6464 115.431 33.6879 18939 GPRESSURE: 658 -5044.23 -33.674 37.6615 -59.381 -4848.08 44.4185 51.7388 47.4671 -4951.12 ENERGY: 658 72.2475 219.4808 665.2805 7.4588 -180960.0151 17820.4867 22.2625 0.0000 0.0000 -162152.7982 0.0000 -162152.7982 -162152.7982 0.0000 19033.3144 -4947.8103 431909.7779 19033.3144 -4947.8103 LINE MINIMIZER BRACKET: DX 9.25008e-07 8.32507e-05 DU -0.0304209 0.15801 DUDX 201.276 242.962 4007.87 PRESSURE: 659 18931.4 25.1469 110.923 7.99821 19229.6 38.6524 115.423 33.6929 18939 GPRESSURE: 659 -5044.23 -33.6749 37.6539 -59.3802 -4848.08 44.4248 51.7263 47.4734 -4951.12 ENERGY: 659 72.2622 219.4877 665.2812 7.4593 -180960.0971 17820.5156 22.2626 0.0000 0.0000 -162152.8285 0.0000 -162152.8285 -162152.8285 0.0000 19033.3227 -4947.8084 431909.7779 19033.3227 -4947.8084 LINE MINIMIZER REDUCING GRADIENT FROM 67202.1 TO 67.2021 PRESSURE: 660 19028.1 11.9686 108.284 -5.53415 19281.4 30.1842 113.426 24.3135 18993.7 GPRESSURE: 660 -4968.04 -55.2293 42.6735 -81.6529 -4826.27 24.8195 43.4527 32.1803 -4910.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 96.0393 226.5719 666.6766 7.7451 -181098.6337 17898.4344 22.5497 0.0000 0.0000 -162180.6166 0.0000 -162180.6166 -162180.6166 0.0000 19101.0657 -4901.6183 431909.7779 19101.0657 -4901.6183 PRESSURE: 661 19123.5 2.96653 102.893 -14.887 19337.6 20.6084 108.674 13.8235 19056.6 GPRESSURE: 661 -4887.75 -72.6945 44.8993 -99.823 -4795.39 4.82776 32.5342 16.0794 -4856.45 ENERGY: 661 235.3098 267.4782 669.6008 10.5806 -181192.6095 18005.1999 23.0057 0.0000 0.0000 -161981.4346 0.0000 -161981.4346 -161981.4346 0.0000 19172.5701 -4846.5282 431909.7779 19172.5701 -4846.5282 LINE MINIMIZER BRACKET: DX 0.00208288 0.00208288 DU -27.7881 199.182 DUDX -67202.1 40741.4 150794 PRESSURE: 662 18991.9 16.4152 109.67 -0.953999 19261.6 33.4762 114.568 27.948 18972.3 GPRESSURE: 662 -4997.11 -47.5828 41.2029 -73.7557 -4835.27 32.3404 46.918 37.9459 -4927.29 ENERGY: 662 73.5888 219.8315 665.9644 7.3352 -181051.7296 17865.9294 22.4218 0.0000 0.0000 -162196.6586 0.0000 -162196.6586 -162196.6586 0.0000 19075.2485 -4919.8884 431909.7779 19075.2485 -4919.8884 LINE MINIMIZER BRACKET: DX 0.00129834 0.000784535 DU -43.8301 16.042 DUDX -67202.1 -186.126 40741.4 PRESSURE: 663 18995.5 15.9576 109.546 -1.42513 19263.5 33.1519 114.468 27.5918 18974.4 GPRESSURE: 663 -4994.21 -48.3549 41.3678 -74.5527 -4834.41 31.5952 46.5857 37.3659 -4925.69 ENERGY: 663 75.0978 220.2862 666.0254 7.3598 -181056.6839 17869.0064 22.4335 0.0000 0.0000 -162196.4749 0.0000 -162196.4749 -162196.4749 0.0000 19077.8191 -4918.1040 431909.7779 19077.8191 -4918.1040 LINE MINIMIZER BRACKET: DX 0.00129834 7.84535e-05 DU -43.8301 0.183712 DUDX -67202.1 -186.126 3888.46 PRESSURE: 664 18992.3 16.3677 109.666 -1.00327 19261.8 33.445 114.567 27.9117 18972.5 GPRESSURE: 664 -4996.8 -47.6612 41.2274 -73.8386 -4835.19 32.2682 46.8918 37.8883 -4927.12 ENERGY: 664 73.7323 219.8747 665.9704 7.3375 -181052.2041 17866.2361 22.4229 0.0000 0.0000 -162196.6301 0.0000 -162196.6301 -162196.6301 0.0000 19075.5148 -4919.7016 431909.7779 19075.5148 -4919.7016 LINE MINIMIZER BRACKET: DX 0.00129834 7.84535e-06 DU -43.8301 0.0284535 DUDX -67202.1 -186.126 221.468 PRESSURE: 665 18992 16.4073 109.663 -0.963266 19261.6 33.4725 114.563 27.9429 18972.3 GPRESSURE: 665 -4997.06 -47.593 41.1974 -73.7714 -4835.25 32.3311 46.9078 37.9391 -4927.26 ENERGY: 665 73.6031 219.8358 665.9650 7.3354 -181051.7373 17865.9636 22.4219 0.0000 0.0000 -162196.6125 0.0000 -162196.6125 -162196.6125 0.0000 19075.2865 -4919.8587 431909.7779 19075.2865 -4919.8587 LINE MINIMIZER BRACKET: DX 0.00129834 7.84535e-07 DU -43.8301 0.0460687 DUDX -67202.1 -186.126 -145.158 PRESSURE: 666 18991.9 16.4152 109.669 -0.95392 19261.6 33.4761 114.568 27.9477 18972.3 GPRESSURE: 666 -4997.11 -47.5827 41.2027 -73.7556 -4835.27 32.3406 46.918 37.9457 -4927.29 ENERGY: 666 73.5888 219.8315 665.9644 7.3352 -181051.7300 17865.9292 22.4218 0.0000 0.0000 -162196.6592 0.0000 -162196.6592 -162196.6592 0.0000 19075.2479 -4919.8889 431909.7779 19075.2479 -4919.8889 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 72537.8 TO 72.5378 PRESSURE: 667 18929 36.7275 109.283 19.2529 19252.9 50.7753 114.029 45.2041 18976.2 GPRESSURE: 667 -5073.56 -17.1667 40.7791 -44.394 -4835.54 52.2529 45.8587 63.982 -4928.77 ENERGY: 667 117.9658 225.1146 665.7873 6.8371 -181066.0582 17856.7946 22.5433 0.0000 0.0000 -162171.0155 0.0000 -162171.0155 -162171.0155 0.0000 19052.7047 -4945.9581 431909.7779 19052.7047 -4945.9581 LINE MINIMIZER BRACKET: DX 0 0.00138516 DU 0 25.6437 DUDX -72537.8 -72537.8 109915 PRESSURE: 668 18970.8 23.287 110.12 5.87211 19261.5 40.432 114.958 34.8867 18975.6 GPRESSURE: 668 -5023.22 -36.5629 41.6537 -63.1815 -4831.38 40.4111 47.1042 48.4599 -4925.77 ENERGY: 668 67.9048 215.7456 665.7585 6.9456 -181057.4958 17862.0400 22.4515 0.0000 0.0000 -162216.6499 0.0000 -162216.6499 -162216.6499 0.0000 19069.3033 -4926.7907 431909.7779 19069.3033 -4926.7907 LINE MINIMIZER BRACKET: DX 0.000551757 0.000833399 DU -19.9907 45.6344 DUDX -72537.8 -90.0721 109915 PRESSURE: 669 18967.1 24.4543 110.106 7.03615 19261.1 41.4799 114.934 35.9342 18975.9 GPRESSURE: 669 -5027.69 -34.78 41.6403 -61.4607 -4831.26 41.6186 47.0526 50.0396 -4925.79 ENERGY: 669 69.7517 215.8193 665.7427 6.9086 -181058.3857 17861.4786 22.4581 0.0000 0.0000 -162216.2267 0.0000 -162216.2267 -162216.2267 0.0000 19068.0456 -4928.2445 431909.7779 19068.0456 -4928.2445 LINE MINIMIZER BRACKET: DX 0.000551757 8.33399e-05 DU -19.9907 0.423173 DUDX -72537.8 -90.0721 10878.2 PRESSURE: 670 18970.4 23.3873 110.115 5.97642 19261.4 40.5373 114.953 34.9917 18975.7 GPRESSURE: 670 -5023.68 -36.399 41.6498 -63.0189 -4831.36 40.5324 47.0957 48.6189 -4925.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 68.0576 215.7446 665.7568 6.9417 -181057.6072 17861.9804 22.4521 0.0000 0.0000 -162216.6740 0.0000 -162216.6740 -162216.6740 0.0000 19069.1720 -4926.9406 431909.7779 19069.1720 -4926.9406 LINE MINIMIZER BRACKET: DX 8.33399e-06 7.50059e-05 DU -0.0241316 0.447305 DUDX -90.0721 1006.4 10878.2 PRESSURE: 671 18970.5 23.3755 110.119 5.96533 19261.4 40.5264 114.957 34.9799 18975.7 GPRESSURE: 671 -5023.62 -36.4222 41.6557 -63.0379 -4831.36 40.5186 47.0987 48.6015 -4925.78 ENERGY: 671 68.0375 215.7446 665.7570 6.9422 -181057.5820 17861.9839 22.4520 0.0000 0.0000 -162216.6648 0.0000 -162216.6648 -162216.6648 0.0000 19069.1892 -4926.9206 431909.7779 19069.1892 -4926.9206 LINE MINIMIZER BRACKET: DX 1.07476e-06 7.50059e-05 DU -0.00917566 0.447305 DUDX 865.039 1006.4 10878.2 PRESSURE: 672 18970.4 23.387 110.115 5.97673 19261.4 40.5373 114.953 34.9912 18975.7 GPRESSURE: 672 -5023.68 -36.3993 41.6498 -63.0185 -4831.36 40.5323 47.0956 48.6184 -4925.79 ENERGY: 672 68.0576 215.7446 665.7568 6.9417 -181057.6053 17861.9806 22.4521 0.0000 0.0000 -162216.6720 0.0000 -162216.6720 -162216.6720 0.0000 19069.1720 -4926.9407 431909.7779 19069.1720 -4926.9407 LINE MINIMIZER REDUCING GRADIENT FROM 33783.4 TO 33.7834 PRESSURE: 673 18974.7 25.2575 104.228 7.05964 19149 26.9124 108.55 21.2461 18910.7 GPRESSURE: 673 -5035.8 -19.2839 36.3522 -49.7448 -4954.62 26.6994 34.0134 37.3116 -5031.72 ENERGY: 673 222.1866 278.9312 671.0987 17.1130 -181146.9907 17818.2556 22.9943 0.0000 0.0000 -162116.4113 0.0000 -162116.4113 -162116.4113 0.0000 19011.4603 -5007.3790 431909.7779 19011.4603 -5007.3790 LINE MINIMIZER BRACKET: DX 0 0.00645888 DU 0 100.261 DUDX -33783.4 -33783.4 64573.5 PRESSURE: 674 18976.1 23.3471 107.398 5.66452 19227.1 35.4791 112.058 29.8933 18957.3 GPRESSURE: 674 -5022.38 -31.1591 38.5336 -59.1417 -4868.11 35.3034 41.3507 44.1893 -4957.48 ENERGY: 674 79.2565 219.7641 666.0468 7.7062 -181091.9284 17842.6554 22.5411 0.0000 0.0000 -162253.9582 0.0000 -162253.9582 -162253.9582 0.0000 19053.4954 -4949.3233 431909.7779 19053.4954 -4949.3233 LINE MINIMIZER BRACKET: DX 0.00221273 0.00424615 DU -37.2862 137.547 DUDX -33783.4 60.8982 64573.5 PRESSURE: 675 18975.7 23.3185 107.642 5.66291 19230.7 35.9518 112.319 30.3709 18959.4 GPRESSURE: 675 -5022.26 -31.7137 38.7962 -59.5582 -4864.17 35.7887 41.8735 44.5896 -4954.09 ENERGY: 675 76.1847 218.5361 665.9410 7.5025 -181088.6684 17844.3808 22.5277 0.0000 0.0000 -162253.5957 0.0000 -162253.5957 -162253.5957 0.0000 19055.2546 -4946.8399 431909.7779 19055.2546 -4946.8399 LINE MINIMIZER BRACKET: DX 0.000221273 0.00424615 DU -0.362507 137.547 DUDX -3319.96 60.8982 64573.5 PRESSURE: 676 18976 23.3398 107.425 5.66146 19227.4 35.5241 112.085 29.9385 18957.5 GPRESSURE: 676 -5022.37 -31.2168 38.5629 -59.1851 -4867.72 35.3511 41.4083 44.2279 -4957.14 ENERGY: 676 78.9298 219.6330 666.0355 7.6846 -181091.6061 17842.8235 22.5398 0.0000 0.0000 -162253.9600 0.0000 -162253.9600 -162253.9600 0.0000 19053.6719 -4949.0732 431909.7779 19053.6719 -4949.0732 LINE MINIMIZER BRACKET: DX 0.000199146 2.21273e-05 DU -0.364297 0.0017899 DUDX -3319.96 -277.163 60.8982 PRESSURE: 677 18976 23.3403 107.42 5.65926 19227.3 35.499 112.081 29.9115 18957.5 GPRESSURE: 677 -5022.38 -31.2023 38.555 -59.1733 -4867.86 35.324 41.3918 44.2033 -4957.26 ENERGY: 677 79.0558 219.6835 666.0398 7.6929 -181091.7129 17842.7578 22.5403 0.0000 0.0000 -162253.9428 0.0000 -162253.9428 -162253.9428 0.0000 19053.6068 -4949.1663 431909.7779 19053.6068 -4949.1663 LINE MINIMIZER BRACKET: DX 0.000199146 8.56417e-06 DU -0.364297 0.0171929 DUDX -3319.96 -277.163 -146.25 PRESSURE: 678 18976 23.3393 107.424 5.66139 19227.4 35.5238 112.086 29.9384 18957.6 GPRESSURE: 678 -5022.37 -31.2173 38.5627 -59.1852 -4867.72 35.3508 41.4089 44.2278 -4957.14 ENERGY: 678 78.9298 219.6330 666.0355 7.6846 -181091.6060 17842.8235 22.5398 0.0000 0.0000 -162253.9598 0.0000 -162253.9598 -162253.9598 0.0000 19053.6719 -4949.0733 431909.7779 19053.6719 -4949.0733 LINE MINIMIZER REDUCING GRADIENT FROM 89112.7 TO 89.1127 PRESSURE: 679 18859.7 -7.10001 100.062 -24.9683 19232.5 30.3938 104.584 24.8748 18934.9 GPRESSURE: 679 -5165.72 -59.965 27.8522 -86.6416 -4877.37 33.3064 35.108 40.7925 -4993.92 ENERGY: 679 142.6333 231.7965 665.7822 9.3685 -181164.9373 17818.9321 22.4080 0.0000 0.0000 -162274.0165 0.0000 -162274.0165 -162274.0165 0.0000 19009.0117 -5012.3382 431909.7779 19009.0117 -5012.3382 PRESSURE: 680 18719.6 -29.2301 92.3098 -47.2879 19209.5 20.2012 96.6883 14.7493 18890.6 GPRESSURE: 680 -5334.86 -80.9801 17.4495 -106.277 -4918.3 26.6687 29.4774 32.6501 -5053.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 467.0806 317.1970 668.0260 14.8050 -181221.1024 17813.9041 22.5948 0.0000 0.0000 -161917.4949 0.0000 -161917.4949 -161917.4949 0.0000 18939.8815 -5102.2960 431909.7779 18939.8815 -5102.2960 LINE MINIMIZER BRACKET: DX 0.0023531 0.0023531 DU -20.0567 356.522 DUDX -89112.7 71735.2 230741 PRESSURE: 681 18914.6 5.46113 103.387 -12.323 19233.6 33.3272 107.973 27.7784 18947.7 GPRESSURE: 681 -5098.49 -48.0906 32.5762 -75.3707 -4869.31 34.811 37.8368 42.8993 -4974.61 ENERGY: 681 81.6329 217.4540 665.5525 8.1578 -181134.2589 17827.2189 22.4275 0.0000 0.0000 -162311.8153 0.0000 -162311.8153 -162311.8153 0.0000 19031.9695 -4980.8051 431909.7779 19031.9695 -4980.8051 LINE MINIMIZER BRACKET: DX 0.0013015 0.0010516 DU -57.8555 37.7987 DUDX -89112.7 40.9295 71735.2 LINE MINIMIZER REDUCING GRADIENT FROM 101186 TO 101.186 PRESSURE: 682 18949.3 17.0839 109.08 -0.798159 19185 26.9391 113.761 21.5173 18928 GPRESSURE: 682 -5057.58 -36.444 37.88 -59.6181 -4936.07 31.6414 53.0843 34.7379 -4999.82 ENERGY: 682 121.3644 231.5340 665.6109 9.1486 -181197.7205 17805.1817 22.4075 0.0000 0.0000 -162342.4734 0.0000 -162342.4734 -162342.4734 0.0000 19020.7492 -4997.8217 431909.7779 19020.7492 -4997.8217 PRESSURE: 683 18958.2 38.4026 114.199 20.4209 19115.6 16.2547 118.974 10.9627 18902.5 GPRESSURE: 683 -5045.15 -16.3564 43.4297 -35.0764 -5026.85 24.2447 68.5733 22.2239 -5031.68 ENERGY: 683 379.3443 302.3399 668.3346 14.6968 -181243.0857 17801.2483 22.6092 0.0000 0.0000 -162054.5125 0.0000 -162054.5125 -162054.5125 0.0000 18992.0940 -5034.5591 431909.7779 18992.0940 -5034.5591 LINE MINIMIZER BRACKET: DX 0.00187893 0.00187893 DU -30.6581 287.961 DUDX -101186 68510.5 238074 PRESSURE: 684 18938.3 11.2442 106.861 -6.59812 19207.1 30.0207 111.503 24.549 18936.6 GPRESSURE: 684 -5070.72 -42.1526 35.7111 -67.0359 -4906.26 33.3993 46.9105 38.5077 -4988.86 ENERGY: 684 78.9421 219.1858 665.2413 8.1928 -181174.2233 17811.8394 22.3889 0.0000 0.0000 -162368.4331 0.0000 -162368.4331 -162368.4331 0.0000 19027.3412 -4988.6141 431909.7779 19027.3412 -4988.6141 LINE MINIMIZER BRACKET: DX 0.00112017 0.000758754 DU -56.6178 25.9597 DUDX -101186 -23.8203 68510.5 LINE MINIMIZER REDUCING GRADIENT FROM 88054.6 TO 88.0546 PRESSURE: 685 18866.4 29.8258 114.824 12.179 19192 34.3495 119.776 28.7372 18923.3 GPRESSURE: 685 -5154.33 -28.1457 39.7109 -47.0622 -4936.16 37.8728 53.093 39.3936 -5014.12 ENERGY: 685 126.7403 229.8475 665.4559 8.2102 -181242.5171 17796.1654 22.5300 0.0000 0.0000 -162393.5678 0.0000 -162393.5678 -162393.5678 0.0000 18993.9057 -5034.8687 431909.7779 18993.9057 -5034.8687 PRESSURE: 686 18766.1 55.6115 124.955 38.1619 19163.5 31.8022 130.217 26.0519 18894.2 GPRESSURE: 686 -5266.18 -7.07732 46.5521 -19.6679 -4980.54 36.2012 62.13 33.8222 -5055.05 ENERGY: 686 415.8511 299.8021 668.8586 14.8029 -181287.6778 17802.9953 22.9948 0.0000 0.0000 -162062.3731 0.0000 -162062.3731 -162062.3731 0.0000 18941.2730 -5100.5916 431909.7779 18941.2730 -5100.5916 LINE MINIMIZER BRACKET: DX 0.00230386 0.00230386 DU -25.1347 331.195 DUDX -88054.6 66341.5 221168 PRESSURE: 687 18900.7 20.9627 111.144 3.22994 19200.1 33.306 115.963 27.755 18930.9 GPRESSURE: 687 -5114.95 -35.0227 37.631 -56.5422 -4921.55 36.6824 50.0867 39.7751 -5001.4 ENERGY: 687 76.9154 217.8704 664.9627 7.4043 -181216.0036 17800.0759 22.4298 0.0000 0.0000 -162426.3451 0.0000 -162426.3451 -162426.3451 0.0000 19010.5664 -5012.6344 431909.7779 19010.5664 -5012.6344 LINE MINIMIZER BRACKET: DX 0.00131461 0.000989246 DU -57.912 32.7773 DUDX -88054.6 -60.1815 66341.5 LINE MINIMIZER REDUCING GRADIENT FROM 83137.6 TO 83.1376 PRESSURE: 688 18917.7 3.91465 93.8301 -13.554 19212.1 18.7133 99.1009 12.8761 18913.8 GPRESSURE: 688 -5104.13 -46.2985 13.9859 -83.1862 -4926.4 33.6104 17.9773 20.3025 -5040.14 ENERGY: 688 110.9099 229.7673 665.7501 7.9068 -181282.8525 17793.9998 22.3178 0.0000 0.0000 -162452.2009 0.0000 -162452.2009 -162452.2009 0.0000 19014.5492 -5023.5578 431909.7779 19014.5492 -5023.5578 PRESSURE: 689 18918 -8.49825 78.8577 -25.7078 19207.3 0.55195 84.5795 -5.56668 18880.3 GPRESSURE: 689 -5113.45 -53.5974 -6.23064 -105.858 -4950.25 27.9336 -10.876 -1.67734 -5094.97 ENERGY: 689 341.1422 298.1934 669.3556 12.4276 -181331.9092 17805.0305 22.4867 0.0000 0.0000 -162183.2731 0.0000 -162183.2731 -162183.2731 0.0000 19001.8744 -5052.8927 431909.7779 19001.8744 -5052.8927 LINE MINIMIZER BRACKET: DX 0.00209512 0.00209512 DU -25.8558 268.928 DUDX -83137.6 58245.8 198162 PRESSURE: 690 18912.7 10.3877 100.669 -7.18881 19209.2 25.1602 105.753 19.4444 18922.8 GPRESSURE: 690 -5106.21 -42.1331 23.3139 -72.6524 -4922.15 35.1655 30.8392 28.6324 -5022.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 72.8908 218.1002 665.0646 7.2141 -181257.4102 17794.3926 22.3300 0.0000 0.0000 -162477.4179 0.0000 -162477.4179 -162477.4179 0.0000 19014.8961 -5016.8495 431909.7779 19014.8961 -5016.8495 LINE MINIMIZER BRACKET: DX 0.00123071 0.000864413 DU -51.0729 25.2171 DUDX -83137.6 41.8413 58245.8 LINE MINIMIZER REDUCING GRADIENT FROM 66579.2 TO 66.5792 PRESSURE: 691 18835.5 23.7096 110.753 6.22028 19233.8 42.4062 116.044 36.7533 18942.4 GPRESSURE: 691 -5215.01 -20.1789 31.4412 -47.852 -4904.06 62.7953 42.7584 50.0698 -5017.78 ENERGY: 691 122.6817 223.7790 665.2603 8.1574 -181319.1579 17790.8352 22.3051 0.0000 0.0000 -162486.1393 0.0000 -162486.1393 -162486.1393 0.0000 19003.8874 -5045.6144 431909.7779 19003.8874 -5045.6144 PRESSURE: 692 18734.2 46.1177 119.026 28.713 19237.8 57.3219 124.515 51.733 18951.9 GPRESSURE: 692 -5350.22 10.0853 38.6917 -14.5353 -4910.38 88.619 54.033 69.7937 -5024.88 ENERGY: 692 364.1468 281.2821 668.2075 14.1398 -181367.4238 17800.0548 22.4761 0.0000 0.0000 -162217.1167 0.0000 -162217.1167 -162217.1167 0.0000 18974.6648 -5095.1608 431909.7779 18974.6648 -5095.1608 LINE MINIMIZER BRACKET: DX 0.00222214 0.00222214 DU -8.7214 269.023 DUDX -66579.2 58654.4 183304 PRESSURE: 693 18874.6 16.3356 106.264 -1.19546 19224.8 34.6162 111.459 28.9337 18934.5 GPRESSURE: 693 -5160.67 -31.5236 27.7537 -60.5782 -4909.52 50.0551 37.2739 40.2266 -5018.38 ENERGY: 693 75.2473 214.8816 664.7862 7.0729 -181291.9048 17790.9027 22.2924 0.0000 0.0000 -162516.7217 0.0000 -162516.7217 -162516.7217 0.0000 19011.3294 -5029.5242 431909.7779 19011.3294 -5029.5242 LINE MINIMIZER BRACKET: DX 0.00118075 0.00104139 DU -39.3037 30.5823 DUDX -66579.2 0.59602 58654.4 LINE MINIMIZER REDUCING GRADIENT FROM 65247.8 TO 65.2478 PRESSURE: 694 18921 15.2242 131.926 -2.54045 19151.5 14.0468 137.214 8.60418 18925.9 GPRESSURE: 694 -5116.14 -38.5209 57.8085 -64.8797 -5005.03 19.347 70.3939 4.58126 -5036.23 ENERGY: 694 118.6803 229.8822 665.1292 9.4716 -181353.3245 17786.4739 22.4114 0.0000 0.0000 -162521.2758 0.0000 -162521.2758 -162521.2758 0.0000 18999.4507 -5052.4652 431909.7779 18999.4507 -5052.4652 PRESSURE: 695 18944.5 19.6294 161.033 1.63101 19060.2 -10.7329 166.409 -15.9345 18901.3 GPRESSURE: 695 -5096.24 -40.4556 91.3928 -64.0721 -5120.49 -15.4927 107.015 -35.3326 -5070.23 ENERGY: 695 366.2235 293.9748 667.7119 16.8976 -181399.3684 17796.3333 22.7501 0.0000 0.0000 -162235.4772 0.0000 -162235.4772 -162235.4772 0.0000 18968.6753 -5095.6524 431909.7779 18968.6753 -5095.6524 LINE MINIMIZER BRACKET: DX 0.00229501 0.00229501 DU -4.55416 285.799 DUDX -65247.8 61257.6 187648 PRESSURE: 696 18901.4 15.0523 119.082 -2.59977 19189.2 24.5206 124.325 18.9622 18932 GPRESSURE: 696 -5134.67 -35.7673 42.8088 -63.4251 -4956.29 34.7343 53.9121 22.3864 -5025.6 ENERGY: 696 72.4557 216.2445 664.6518 7.6789 -181325.4419 17786.8001 22.3263 0.0000 0.0000 -162555.2846 0.0000 -162555.2846 -162555.2846 0.0000 19007.5267 -5038.8545 431909.7779 19007.5267 -5038.8545 LINE MINIMIZER BRACKET: DX 0.00118351 0.0011115 DU -38.5629 34.0088 DUDX -65247.8 -20.4629 61257.6 LINE MINIMIZER REDUCING GRADIENT FROM 58680.7 TO 58.6807 PRESSURE: 697 18820.9 -9.5569 107.049 -27.4406 19179.9 30.4537 112.455 25.066 18891.4 GPRESSURE: 697 -5224.61 -51.2292 22.3698 -95.7451 -4967.08 39.9671 40.3699 22.9041 -5078.52 ENERGY: 697 131.3423 230.8656 665.6967 10.2190 -181403.9986 17789.5363 22.2815 0.0000 0.0000 -162554.0573 0.0000 -162554.0573 -162554.0573 0.0000 18964.0800 -5090.0694 431909.7779 18964.0800 -5090.0694 LINE MINIMIZER BRACKET: DX 0 0.00292257 DU 0 1.22736 DUDX -58680.7 -58680.7 59456 PRESSURE: 698 18864.3 2.42215 113.707 -15.3446 19186.8 28.7219 119.03 23.2482 18913.7 GPRESSURE: 698 -5175.86 -43.7308 33.0571 -79.7768 -4959.12 38.3543 47.5488 23.6691 -5049.92 ENERGY: 698 73.6084 215.5128 664.6876 8.0130 -181367.4123 17785.4967 22.2645 0.0000 0.0000 -162597.8293 0.0000 -162597.8293 -162597.8293 0.0000 18988.2421 -5061.6332 431909.7779 18988.2421 -5061.6332 LINE MINIMIZER BRACKET: DX 0.0014509 0.00147167 DU -42.5447 43.772 DUDX -58680.7 31.135 59456 LINE MINIMIZER REDUCING GRADIENT FROM 61277.4 TO 61.2774 PRESSURE: 699 18919.4 21.5453 107.595 3.65529 19171.7 32.5474 113.178 27.6255 18921.7 GPRESSURE: 699 -5121.84 -19.8595 20.1459 -55.0072 -4986.77 48.4596 36.4928 30.0601 -5052.29 ENERGY: 699 116.9421 226.0316 664.6807 8.0675 -181431.3303 17785.6614 22.2656 0.0000 0.0000 -162607.6814 0.0000 -162607.6814 -162607.6814 0.0000 19004.2754 -5053.6344 431909.7779 19004.2754 -5053.6344 PRESSURE: 700 18950 42.9709 101.042 24.9581 19144 30.4695 106.887 26.0978 18922.4 GPRESSURE: 700 -5093.33 5.4394 8.02995 -28.72 -5027.78 52.8948 26.0376 30.6136 -5061.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 345.4586 281.7994 667.1076 12.4357 -181476.3051 17801.8166 22.4679 0.0000 0.0000 -162345.2193 0.0000 -162345.2193 -162345.2193 0.0000 19005.4703 -5060.8778 431909.7779 19005.4703 -5060.8778 LINE MINIMIZER BRACKET: DX 0.00238527 0.00238527 DU -9.85214 262.462 DUDX -61277.4 53002.3 166935 PRESSURE: 701 18896.8 12.3823 110.496 -5.45171 19180.3 31.5204 115.959 26.3427 18918.9 GPRESSURE: 701 -5143.74 -31.1088 26.0475 -66.6827 -4972.23 44.4582 41.5723 27.851 -5050.34 ENERGY: 701 73.8516 215.4874 664.3638 7.5136 -181403.9648 17783.5663 22.2401 0.0000 0.0000 -162636.9420 0.0000 -162636.9420 -162636.9420 0.0000 18998.6775 -5055.4360 431909.7779 18998.6775 -5055.4360 LINE MINIMIZER BRACKET: DX 0.00127886 0.00110641 DU -39.1127 29.2605 DUDX -61277.4 2.61515 53002.3 LINE MINIMIZER REDUCING GRADIENT FROM 61575.7 TO 61.5757 PRESSURE: 702 18851.9 16.4865 124.488 -1.48344 19185.7 37.3128 130.357 32.8235 18928.4 GPRESSURE: 702 -5213.19 -30.3753 44.3344 -66.9206 -4980.04 49.5219 52.7562 37.6896 -5054.37 ENERGY: 702 103.0582 220.9467 664.6266 8.1773 -181452.2103 17785.6973 22.3260 0.0000 0.0000 -162647.3782 0.0000 -162647.3782 -162647.3782 0.0000 18988.6532 -5082.5348 431909.7779 18988.6532 -5082.5348 PRESSURE: 703 18786.6 24.4484 140.772 6.34138 19179.3 39.647 147.044 35.8439 18929.9 GPRESSURE: 703 -5303.28 -26.104 65.1343 -63.5403 -5000.64 51.6055 66.6317 44.5781 -5066.56 ENERGY: 703 278.3275 260.5300 666.3577 12.4800 -181488.6496 17797.8955 22.5518 0.0000 0.0000 -162450.5072 0.0000 -162450.5072 -162450.5072 0.0000 18965.2717 -5123.4949 431909.7779 18965.2717 -5123.4949 LINE MINIMIZER BRACKET: DX 0.00185093 0.00185093 DU -10.4362 196.871 DUDX -61575.7 50376 162157 PRESSURE: 704 18874.6 14.1694 117.912 -3.74063 19184.7 35.1287 123.598 30.3285 18925.1 GPRESSURE: 704 -5179.38 -31.1293 35.7956 -67.2476 -4974.93 47.5991 47.4017 33.6428 -5051.56 ENERGY: 704 71.8542 214.2596 664.3203 7.4314 -181431.9950 17783.4972 22.2700 0.0000 0.0000 -162668.3624 0.0000 -162668.3624 -162668.3624 0.0000 18994.8156 -5068.6232 431909.7779 18994.8156 -5068.6232 LINE MINIMIZER BRACKET: DX 0.00101862 0.000832309 DU -31.4204 20.9842 DUDX -61575.7 40.5164 50376 LINE MINIMIZER REDUCING GRADIENT FROM 43604.4 TO 43.6044 PRESSURE: 705 18895.6 5.3637 112.201 -12.626 19182.1 12.7298 118.697 8.57249 18880.1 GPRESSURE: 705 -5156.2 -40.7585 37.2341 -79.003 -4983.25 20.0301 53.0384 13.4763 -5110.9 ENERGY: 705 139.3546 240.5704 665.6640 9.3629 -181496.9013 17789.3350 22.2998 0.0000 0.0000 -162630.3147 0.0000 -162630.3147 -162630.3147 0.0000 18985.9323 -5083.4535 431909.7779 18985.9323 -5083.4535 LINE MINIMIZER BRACKET: DX 0 0.0033073 DU 0 38.0477 DUDX -43604.4 -43604.4 66560 PRESSURE: 706 18885.6 10.4273 115.927 -7.51532 19187 26.6726 121.935 22.126 18910 GPRESSURE: 706 -5166.86 -35.102 36.3842 -72.0768 -4974.31 37.0393 49.5662 26.0147 -5072.03 ENERGY: 706 69.0050 216.2642 664.3442 7.4094 -181459.9554 17783.7897 22.2457 0.0000 0.0000 -162696.8972 0.0000 -162696.8972 -162696.8972 0.0000 18994.1846 -5071.0652 431909.7779 18994.1846 -5071.0652 LINE MINIMIZER BRACKET: DX 0.00130845 0.00199886 DU -28.5348 66.5825 DUDX -43604.4 -7.69348 66560 LINE MINIMIZER REDUCING GRADIENT FROM 39769.6 TO 39.7696 PRESSURE: 707 18853.4 21.2093 124.191 3.42151 19187.5 28.5421 130.803 24.6193 18924.9 GPRESSURE: 707 -5215.77 -20.6085 39.2759 -49.325 -4995.42 36.888 67.7582 32.3628 -5072.12 ENERGY: 707 131.9056 229.3283 665.0005 8.2234 -181520.3411 17787.3522 22.2075 0.0000 0.0000 -162676.3236 0.0000 -162676.3236 -162676.3236 0.0000 18988.5812 -5094.4390 431909.7779 18988.5812 -5094.4390 LINE MINIMIZER BRACKET: DX 0 0.0030843 DU 0 20.5736 DUDX -39769.6 -39769.6 53024.9 PRESSURE: 708 18874.3 14.9347 119.207 -2.94099 19189.9 28.2719 125.473 23.9942 18918.2 GPRESSURE: 708 -5184.69 -28.9397 37.2326 -62.4065 -4980.43 37.5862 56.9328 29.3571 -5070.21 ENERGY: 708 71.4548 215.5111 664.3804 7.2580 -181487.5498 17783.6441 22.1940 0.0000 0.0000 -162723.1075 0.0000 -162723.1075 -162723.1075 0.0000 18994.1382 -5078.4446 431909.7779 18994.1382 -5078.4446 LINE MINIMIZER BRACKET: DX 0.00132064 0.00176366 DU -26.2103 46.7839 DUDX -39769.6 -15.6624 53024.9 LINE MINIMIZER REDUCING GRADIENT FROM 45618.8 TO 45.6188 PRESSURE: 709 18915.1 4.73287 112.065 -13.1354 19169.4 21.65 119.067 18.6346 18929.4 GPRESSURE: 709 -5162.08 -44.1015 25.3091 -78.3785 -5018.66 23.7614 31.3997 20.8696 -5071.08 ENERGY: 709 116.8043 226.6365 665.4704 9.3890 -181554.0668 17789.8784 22.2892 0.0000 0.0000 -162723.5989 0.0000 -162723.5989 -162723.5989 0.0000 19004.6441 -5083.9441 431909.7779 19004.6441 -5083.9441 PRESSURE: 710 18931.6 -5.28643 106.78 -23.1474 19139.9 10.4703 114.516 8.72094 18932.6 GPRESSURE: 710 -5164.91 -59.3324 16.3526 -93.8327 -5067.94 5.92588 9.16142 8.70878 -5080.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 340.4766 284.7579 669.8471 17.4435 -181601.5682 17813.5932 22.5976 0.0000 0.0000 -162452.8523 0.0000 -162452.8523 -162452.8523 0.0000 19001.3696 -5104.3509 431909.7779 19001.3696 -5104.3509 LINE MINIMIZER BRACKET: DX 0.00298198 0.00298198 DU -0.491412 270.747 DUDX -45618.8 45284.3 136113 PRESSURE: 711 18897.7 9.78365 115.417 -8.08868 19180.8 25.5371 122.052 21.8905 18924.8 GPRESSURE: 711 -5170.17 -36.5351 30.898 -70.4608 -4998.16 31.1652 43.7721 25.58 -5069.63 ENERGY: 711 71.9975 215.1590 664.4794 7.5978 -181523.2854 17784.5767 22.2151 0.0000 0.0000 -162757.2599 0.0000 -162757.2599 -162757.2599 0.0000 19001.1236 -5079.3197 431909.7779 19001.1236 -5079.3197 LINE MINIMIZER BRACKET: DX 0.0014964 0.00148558 DU -34.1524 33.661 DUDX -45618.8 -29.1579 45284.3 LINE MINIMIZER REDUCING GRADIENT FROM 53530.9 TO 53.5309 PRESSURE: 712 18812.7 0.23933 118.005 -17.8993 19192.3 37.9961 125.343 35.2999 18889.3 GPRESSURE: 712 -5273.61 -40.9304 34.1188 -78.095 -4987.63 43.791 40.2811 38.8958 -5113.34 ENERGY: 712 109.2283 220.3376 664.9517 8.1154 -181583.1174 17796.0063 22.2829 0.0000 0.0000 -162762.1951 0.0000 -162762.1951 -162762.1951 0.0000 18964.7688 -5124.8610 431909.7779 18964.7688 -5124.8610 PRESSURE: 713 18706.8 -8.09901 121.286 -26.5009 19190.6 48.0664 129.327 46.319 18851.4 GPRESSURE: 713 -5397.98 -44.2196 38.458 -84.1816 -4990.87 54.3273 37.8933 50.1195 -5158.84 ENERGY: 713 299.4365 257.0541 666.2433 10.2989 -181629.8230 17819.3110 22.4789 0.0000 0.0000 -162555.0002 0.0000 -162555.0002 -162555.0002 0.0000 18916.2687 -5182.5610 431909.7779 18916.2687 -5182.5610 LINE MINIMIZER BRACKET: DX 0.00207117 0.00207117 DU -4.93526 207.195 DUDX -53530.9 48780.8 151261 PRESSURE: 714 18855.9 4.62711 116.664 -13.3828 19188.5 32.3519 123.669 29.2041 18906.5 GPRESSURE: 714 -5221.63 -38.9849 32.4141 -74.6574 -4990.9 38.029 41.7979 32.8087 -5092.27 ENERGY: 714 72.3304 213.9949 664.6232 7.6661 -181556.1776 17789.0978 22.2346 0.0000 0.0000 -162786.2305 0.0000 -162786.2305 -162786.2305 0.0000 18983.6424 -5101.5988 431909.7779 18983.6424 -5101.5988 LINE MINIMIZER BRACKET: DX 0.00108382 0.000987355 DU -28.9706 24.0354 DUDX -53530.9 -17.648 48780.8 LINE MINIMIZER REDUCING GRADIENT FROM 47135.8 TO 47.1358 PRESSURE: 715 18930.1 -0.183823 135.13 -18.5848 19170 16.1342 143.391 13.8872 18885.2 GPRESSURE: 715 -5127.43 -42.7342 62.0945 -65.9808 -5036.32 13.8712 76.923 15.9988 -5119.49 ENERGY: 715 146.6621 240.1447 665.4027 9.8416 -181634.0031 17807.4571 22.2070 0.0000 0.0000 -162742.2878 0.0000 -162742.2878 -162742.2878 0.0000 18995.1177 -5094.4128 431909.7779 18995.1177 -5094.4128 LINE MINIMIZER BRACKET: DX 0 0.00327208 DU 0 43.9427 DUDX -47135.8 -47135.8 74024.2 PRESSURE: 716 18887.8 2.4858 123.611 -15.6767 19184.1 26.8916 131.105 24.095 18900.7 GPRESSURE: 716 -5181.21 -40.4571 43.6414 -71.422 -5005.08 29.3469 55.0795 26.9347 -5100.18 ENERGY: 716 70.5104 215.3702 664.2699 7.3254 -181589.4658 17793.5858 22.1778 0.0000 0.0000 -162816.2262 0.0000 -162816.2262 -162816.2262 0.0000 18990.8854 -5095.4898 431909.7779 18990.8854 -5095.4898 LINE MINIMIZER BRACKET: DX 0.00127327 0.00199881 DU -29.9957 73.9384 DUDX -47135.8 -5.3168 74024.2 LINE MINIMIZER REDUCING GRADIENT FROM 37546.5 TO 37.5465 PRESSURE: 717 18856.6 2.27408 123.09 -16.2191 19209 16.3812 131.947 14.822 18935.3 GPRESSURE: 717 -5248.89 -47.9442 45.0002 -84.8067 -4982.92 20.4524 45.0784 31.4914 -5075.86 ENERGY: 717 143.4944 229.6852 664.5880 9.3208 -181656.6585 17809.9893 22.2866 0.0000 0.0000 -162777.2943 0.0000 -162777.2943 -162777.2943 0.0000 19000.3183 -5102.5548 431909.7779 19000.3183 -5102.5548 LINE MINIMIZER BRACKET: DX 0 0.00354204 DU 0 38.9319 DUDX -37546.5 -37546.5 59545.3 PRESSURE: 718 18878.5 2.38976 123.154 -15.8991 19196.7 23.3812 131.176 21.0652 18916.8 GPRESSURE: 718 -5204.11 -43.2248 43.6116 -76.5707 -4993.3 26.3093 50.6568 29.0861 -5087.71 ENERGY: 718 70.7167 213.1214 664.1431 7.5300 -181617.7233 17798.0396 22.1854 0.0000 0.0000 -162841.9871 0.0000 -162841.9871 -162841.9871 0.0000 18997.3460 -5095.0403 431909.7779 18997.3460 -5095.0403 LINE MINIMIZER BRACKET: DX 0.00136998 0.00217207 DU -25.7608 64.6927 DUDX -37546.5 -16.3006 59545.3 LINE MINIMIZER REDUCING GRADIENT FROM 38115.1 TO 38.1151 PRESSURE: 719 18906.4 13.8811 99.7553 -4.54523 19194.2 16.6659 109.184 15.9357 18893.5 GPRESSURE: 719 -5190.45 -33.6936 18.9996 -59.1844 -5005.23 19.9343 26.2422 35.0275 -5124.29 ENERGY: 719 133.0186 230.9515 665.1937 8.4886 -181689.8594 17816.2879 22.3316 0.0000 0.0000 -162813.5876 0.0000 -162813.5876 -162813.5876 0.0000 18998.0451 -5106.6564 431909.7779 18998.0451 -5106.6564 LINE MINIMIZER BRACKET: DX 0 0.00315434 DU 0 28.3995 DUDX -38115.1 -38115.1 56168.4 PRESSURE: 720 18893 7.05477 113.027 -11.2912 19198.7 21.379 121.615 19.7047 18908.6 GPRESSURE: 720 -5195.19 -39.1802 32.8793 -69.4574 -4994.84 24.3837 40.0079 32.1644 -5101.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 70.1801 214.5183 664.2202 7.4984 -181648.8492 17803.8509 22.2176 0.0000 0.0000 -162866.3636 0.0000 -162866.3636 -162866.3636 0.0000 19000.0820 -5097.0985 431909.7779 19000.0820 -5097.0985 LINE MINIMIZER BRACKET: DX 0.00127581 0.00187853 DU -24.3766 52.7761 DUDX -38115.1 -32.6249 56168.4 LINE MINIMIZER REDUCING GRADIENT FROM 45284.2 TO 45.2842 PRESSURE: 721 18844.5 0.497788 119.589 -17.932 19211.8 24.1354 129.38 23.9741 18898.5 GPRESSURE: 721 -5260.99 -49.8535 45.826 -67.842 -5006.92 27.3089 47.1806 31.9256 -5131.53 ENERGY: 721 121.2106 229.3200 665.6483 8.2043 -181728.8099 17824.6515 22.2117 0.0000 0.0000 -162857.5635 0.0000 -162857.5635 -162857.5635 0.0000 18984.9131 -5133.1481 431909.7779 18984.9131 -5133.1481 LINE MINIMIZER BRACKET: DX 0 0.00275241 DU 0 8.80015 DUDX -45284.2 -45284.2 51708.7 PRESSURE: 722 18873.1 4.12569 116.389 -14.2586 19207.2 23.2933 125.538 22.3252 18904.8 GPRESSURE: 722 -5223.05 -43.9034 39.0223 -68.5597 -4998.07 26.347 43.5343 32.6659 -5114.34 ENERGY: 722 70.9068 216.0178 664.6877 7.3427 -181688.4465 17811.8264 22.1902 0.0000 0.0000 -162895.4748 0.0000 -162895.4748 -162895.4748 0.0000 18995.0422 -5111.8235 431909.7779 18995.0422 -5111.8235 LINE MINIMIZER BRACKET: DX 0.00128545 0.00146696 DU -29.1112 37.9113 DUDX -45284.2 -40.3784 51708.7 LINE MINIMIZER REDUCING GRADIENT FROM 47541.4 TO 47.5414 PRESSURE: 723 18950 -9.66211 135.21 -28.0329 19228.1 19.9042 145.397 20.1132 18942.3 GPRESSURE: 723 -5155.34 -65.2713 66.8499 -82.1076 -4992 20.236 54.2402 23.5025 -5090.95 ENERGY: 723 104.1761 225.5647 665.2488 8.2285 -181761.2849 17830.8393 22.1563 0.0000 0.0000 -162905.0713 0.0000 -162905.0713 -162905.0713 0.0000 19040.1145 -5079.4306 431909.7779 19040.1145 -5079.4306 PRESSURE: 724 19014.7 -24.419 155.226 -42.7764 19233.4 12.9933 166.447 14.3733 18974.3 GPRESSURE: 724 -5102.77 -89.1492 96.5638 -97.1965 -5002.58 11.2232 66.5601 11.4362 -5072.25 ENERGY: 724 280.3642 275.8470 667.8192 12.3980 -181816.3785 17863.7547 22.3250 0.0000 0.0000 -162693.8704 0.0000 -162693.8704 -162693.8704 0.0000 19074.1167 -5059.1983 431909.7779 19074.1167 -5059.1983 LINE MINIMIZER BRACKET: DX 0.00252077 0.00252077 DU -9.59651 211.201 DUDX -47541.4 39938.8 127672 PRESSURE: 725 18916.5 -3.26304 126.456 -21.6395 19220.5 21.8919 136.172 21.5597 18925.9 GPRESSURE: 725 -5184.3 -55.1889 53.8717 -75.7242 -4992.66 23.3978 49.1599 28.0416 -5100.97 ENERGY: 725 71.1793 216.1960 664.7206 7.4179 -181730.1951 17820.4897 22.1467 0.0000 0.0000 -162928.0450 0.0000 -162928.0450 -162928.0450 0.0000 19020.9533 -5092.6448 431909.7779 19020.9533 -5092.6448 LINE MINIMIZER BRACKET: DX 0.00137007 0.0011507 DU -32.5701 22.9736 DUDX -47541.4 -40.2626 39938.8 LINE MINIMIZER REDUCING GRADIENT FROM 46088.8 TO 46.0888 PRESSURE: 726 18877.6 15.4212 121.975 -2.87146 19215.3 31.6908 132.999 32.4817 18926.5 GPRESSURE: 726 -5251.59 -28.7685 41.291 -50.7152 -5008.12 38.9673 46.3456 43.2058 -5110.94 ENERGY: 726 107.5414 223.4782 664.0453 7.7086 -181809.6277 17850.7979 22.2766 0.0000 0.0000 -162933.7795 0.0000 -162933.7795 -162933.7795 0.0000 19006.4645 -5123.5483 431909.7779 19006.4645 -5123.5483 PRESSURE: 727 18828.3 35.7233 118.36 17.5154 19191.8 37.275 130.697 39.1874 18917.8 GPRESSURE: 727 -5331.16 -1.64475 31.0994 -23.7316 -5041.91 51.1853 45.4875 54.9233 -5130.55 ENERGY: 727 290.1543 273.7286 664.7353 10.3815 -181872.0313 17893.6899 22.6096 0.0000 0.0000 -162716.7320 0.0000 -162716.7320 -162716.7320 0.0000 18979.3053 -5167.8733 431909.7779 18979.3053 -5167.8733 LINE MINIMIZER BRACKET: DX 0.00252938 0.00252938 DU -5.73458 217.048 DUDX -46088.8 41635.6 129990 PRESSURE: 728 18897.4 6.37937 123.984 -11.9541 19220 27.5814 134.386 27.8418 18927.4 GPRESSURE: 728 -5218.06 -41.3607 46.9241 -62.8276 -4998.45 32.0168 47.4367 36.4581 -5104.93 ENERGY: 728 71.9974 214.7144 664.1964 7.2751 -181774.0341 17834.9349 22.1897 0.0000 0.0000 -162958.7262 0.0000 -162958.7262 -162958.7262 0.0000 19014.9579 -5107.1503 431909.7779 19014.9579 -5107.1503 LINE MINIMIZER BRACKET: DX 0.00133 0.00119938 DU -30.6812 24.9467 DUDX -46088.8 -48.9497 41635.6 PRESSURE: 729 18895.5 7.26196 123.783 -11.0661 19219.7 28.0359 134.25 28.3472 18927.5 GPRESSURE: 729 -5221.29 -40.1165 46.3415 -61.6431 -4999.23 32.7422 47.3212 37.1673 -5105.43 ENERGY: 729 74.0680 215.1579 664.1675 7.2944 -181777.7599 17836.3955 22.1963 0.0000 0.0000 -162958.4802 0.0000 -162958.4802 -162958.4802 0.0000 19014.2374 -5108.6509 431909.7779 19014.2374 -5108.6509 LINE MINIMIZER BRACKET: DX 0.00133 0.000119938 DU -30.6812 0.245996 DUDX -46088.8 -48.9497 4111.88 PRESSURE: 730 18897.2 6.46059 123.969 -11.8704 19220 27.6239 134.379 27.888 18927.5 GPRESSURE: 730 -5218.37 -41.2458 46.8672 -62.7155 -4998.52 32.0852 47.4316 36.5226 -5104.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 72.1896 214.7545 664.1934 7.2768 -181774.3541 17835.0846 22.1903 0.0000 0.0000 -162958.6649 0.0000 -162958.6649 -162958.6649 0.0000 19014.9017 -5107.2836 431909.7779 19014.9017 -5107.2836 LINE MINIMIZER BRACKET: DX 0.00133 1.19938e-05 DU -30.6812 0.0612551 DUDX -46088.8 -48.9497 366.939 PRESSURE: 731 18897.4 6.38296 123.98 -11.947 19220 27.5802 134.385 27.8423 18927.5 GPRESSURE: 731 -5218.09 -41.3562 46.9173 -62.8222 -4998.46 32.0186 47.4343 36.4583 -5104.93 ENERGY: 731 72.0165 214.7184 664.1961 7.2752 -181774.0514 17834.9511 22.1898 0.0000 0.0000 -162958.7043 0.0000 -162958.7043 -162958.7043 0.0000 19014.9538 -5107.1620 431909.7779 19014.9538 -5107.1620 LINE MINIMIZER BRACKET: DX 0.00133 1.19938e-06 DU -30.6812 0.021864 DUDX -46088.8 -48.9497 -7.34951 PRESSURE: 732 18897.4 6.37771 123.982 -11.9539 19220 27.5807 134.386 27.841 18927.5 GPRESSURE: 732 -5218.06 -41.3624 46.9221 -62.8273 -4998.45 32.0163 47.4361 36.4573 -5104.93 ENERGY: 732 71.9974 214.7144 664.1964 7.2751 -181774.0277 17834.9346 22.1897 0.0000 0.0000 -162958.7201 0.0000 -162958.7201 -162958.7201 0.0000 19014.9587 -5107.1495 431909.7779 19014.9587 -5107.1495 LINE MINIMIZER REDUCING GRADIENT FROM 42482.6 TO 42.4826 PRESSURE: 733 18921.5 -11.6639 107.627 -30.14 19208.7 10.0886 119.676 11.6924 18914.8 GPRESSURE: 733 -5187.14 -69.3404 24.5035 -83.9693 -5011.88 5.79146 29.6881 13.7685 -5119.9 ENERGY: 733 116.5652 223.5683 664.5435 8.4337 -181846.9117 17863.4592 22.2219 0.0000 0.0000 -162948.1199 0.0000 -162948.1199 -162948.1199 0.0000 19014.9882 -5106.3079 431909.7779 19014.9882 -5106.3079 LINE MINIMIZER BRACKET: DX 0 0.0026994 DU 0 10.6002 DUDX -42482.6 -42482.6 50416.1 PRESSURE: 734 18910.6 -1.71034 115.823 -20.1076 19217.8 19.8573 126.979 20.7337 18923 GPRESSURE: 734 -5201.52 -53.8758 35.9088 -72.3415 -5001.45 20.2157 38.5808 26.2688 -5110.34 ENERGY: 734 70.8843 213.3749 664.0230 7.2656 -181809.3075 17846.6483 22.1774 0.0000 0.0000 -162984.9340 0.0000 -162984.9340 -162984.9340 0.0000 19017.1209 -5104.4357 431909.7779 19017.1209 -5104.4357 LINE MINIMIZER BRACKET: DX 0.0012355 0.0014639 DU -26.2138 36.8141 DUDX -42482.6 -38.9635 50416.1 LINE MINIMIZER REDUCING GRADIENT FROM 42729.4 TO 42.7294 PRESSURE: 735 18879.8 -9.68047 122.717 -28.6538 19240.2 25.4312 135.394 27.7521 18932.7 GPRESSURE: 735 -5237.42 -65.0188 43.8725 -86.1488 -4977.86 25.3251 43.2327 26.1297 -5109.95 ENERGY: 735 124.3217 224.0413 664.5825 8.4890 -181879.4199 17870.6821 22.2261 0.0000 0.0000 -162965.0773 0.0000 -162965.0773 -162965.0773 0.0000 19017.5659 -5108.4087 431909.7779 19017.5659 -5108.4087 LINE MINIMIZER BRACKET: DX 0 0.00258493 DU 0 19.8567 DUDX -42729.4 -42729.4 58228.6 PRESSURE: 736 18899.9 -4.58015 118.859 -23.2223 19230.6 22.7485 130.657 24.2366 18928.2 GPRESSURE: 736 -5214.21 -57.9946 39.2475 -77.7022 -4988.05 22.8714 40.594 26.7193 -5109.05 ENERGY: 736 70.1714 212.9705 664.1126 7.4893 -181840.8683 17855.5682 22.1762 0.0000 0.0000 -163008.3802 0.0000 -163008.3802 -163008.3802 0.0000 19019.5883 -5103.7705 431909.7779 19019.5883 -5103.7705 LINE MINIMIZER BRACKET: DX 0.00109552 0.00148941 DU -23.4463 43.303 DUDX -42729.4 -6.67319 58228.6 LINE MINIMIZER REDUCING GRADIENT FROM 40640.4 TO 40.6404 PRESSURE: 737 18951 4.96531 116.954 -14.1946 19249.5 28.5969 130.132 31.5016 18944.8 GPRESSURE: 737 -5181.41 -41.1313 40.9067 -69.32 -4988.84 30.658 47.3001 30.0278 -5108.97 ENERGY: 737 89.3694 224.1065 664.5239 8.2332 -181918.3995 17879.7933 22.2816 0.0000 0.0000 -163030.0916 0.0000 -163030.0916 -163030.0916 0.0000 19048.4163 -5093.0760 431909.7779 19048.4163 -5093.0760 PRESSURE: 738 18994.3 14.0242 113.747 -5.6545 19259 31.8707 128.302 36.1933 18953.1 GPRESSURE: 738 -5159.26 -25.6703 42.313 -61.5752 -5000.4 36.6361 53.5531 31.4134 -5117.58 ENERGY: 738 214.9686 269.2184 666.8314 11.8257 -181980.8228 17914.7908 22.5716 0.0000 0.0000 -162880.6163 0.0000 -162880.6163 -162880.6163 0.0000 19068.7902 -5092.4122 431909.7779 19068.7902 -5092.4122 LINE MINIMIZER BRACKET: DX 0.0026242 0.0026242 DU -21.7114 149.475 DUDX -40640.4 24200.3 89806 PRESSURE: 739 18932.9 1.49029 117.842 -17.4769 19243.6 26.7423 130.508 29.1196 18939.7 GPRESSURE: 739 -5192.32 -47.2137 40.3184 -72.3512 -4987.21 27.9937 44.8888 29.0397 -5107.89 ENERGY: 739 69.8018 215.9652 664.1305 7.6245 -181891.2195 17869.5908 22.2207 0.0000 0.0000 -163041.8860 0.0000 -163041.8860 -163041.8860 0.0000 19038.7278 -5095.8035 431909.7779 19038.7278 -5095.8035 LINE MINIMIZER BRACKET: DX 0.00164639 0.000977812 DU -33.5058 11.7944 DUDX -40640.4 -57.9761 24200.3 PRESSURE: 740 18934.8 1.85508 117.769 -17.1309 19244.2 26.9375 130.486 29.3645 18940.2 GPRESSURE: 740 -5191.16 -46.577 40.3836 -72.0276 -4987.31 28.2585 45.1402 29.1436 -5107.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 71.0941 216.5662 664.1573 7.6677 -181894.0606 17870.5497 22.2256 0.0000 0.0000 -163041.8000 0.0000 -163041.8000 -163041.8000 0.0000 19039.7474 -5095.4688 431909.7779 19039.7474 -5095.4688 LINE MINIMIZER BRACKET: DX 0.00164639 9.77812e-05 DU -33.5058 0.0860584 DUDX -40640.4 -57.9761 2362.03 PRESSURE: 741 18933.1 1.52108 117.844 -17.4492 19243.7 26.7581 130.515 29.1392 18939.7 GPRESSURE: 741 -5192.2 -47.1529 40.3333 -72.3248 -4987.23 28.0123 44.9256 29.0466 -5107.89 ENERGY: 741 69.9244 216.0231 664.1330 7.6287 -181891.5161 17869.6869 22.2212 0.0000 0.0000 -163041.8987 0.0000 -163041.8987 -163041.8987 0.0000 19038.8275 -5095.7728 431909.7779 19038.8275 -5095.7728 LINE MINIMIZER BRACKET: DX 9.77812e-06 8.8003e-05 DU -0.0127016 0.09876 DUDX -57.9761 184.052 2362.03 PRESSURE: 742 18933.1 1.52153 117.851 -17.4473 19243.6 26.7475 130.521 29.1286 18939.7 GPRESSURE: 742 -5192.19 -47.1541 40.3418 -72.3177 -4987.24 28.0017 44.9269 29.0411 -5107.87 ENERGY: 742 69.9121 216.0173 664.1328 7.6283 -181891.4508 17869.6767 22.2211 0.0000 0.0000 -163041.8626 0.0000 -163041.8626 -163041.8626 0.0000 19038.8260 -5095.7656 431909.7779 19038.8260 -5095.7656 LINE MINIMIZER BRACKET: DX 9.77812e-07 8.8003e-05 DU -0.0361653 0.09876 DUDX 159.772 184.052 2362.03 PRESSURE: 743 18933.1 1.5203 117.844 -17.449 19243.7 26.7578 130.514 29.1392 18939.7 GPRESSURE: 743 -5192.2 -47.1537 40.3334 -72.3246 -4987.24 28.0119 44.9254 29.0466 -5107.89 ENERGY: 743 69.9244 216.0231 664.1330 7.6287 -181891.5151 17869.6868 22.2212 0.0000 0.0000 -163041.8979 0.0000 -163041.8979 -163041.8979 0.0000 19038.8274 -5095.7730 431909.7779 19038.8274 -5095.7730 LINE MINIMIZER REDUCING GRADIENT FROM 46262.2 TO 46.2622 PRESSURE: 744 18934.9 -20.1898 110.919 -39.0372 19262.6 25.434 125.111 29.143 18975.4 GPRESSURE: 744 -5219.57 -75.6992 31.8338 -109.172 -4993.48 28.3817 38.5376 24.9784 -5084.89 ENERGY: 744 93.0807 222.5491 664.5887 7.8411 -181972.8054 17900.3650 22.1598 0.0000 0.0000 -163062.2208 0.0000 -163062.2208 -163062.2208 0.0000 19057.6347 -5099.3124 431909.7779 19057.6347 -5099.3124 PRESSURE: 745 18930.6 -44.3311 104.948 -63.0582 19270.6 21.9061 120.664 26.9403 19005.3 GPRESSURE: 745 -5254.51 -107.522 25.051 -148.541 -5010.6 27.8873 33.6441 19.6611 -5067.26 ENERGY: 745 224.6438 258.4042 666.4296 10.8420 -182038.8721 17942.4067 22.2543 0.0000 0.0000 -162913.8916 0.0000 -162913.8916 -162913.8916 0.0000 19068.7924 -5110.7917 431909.7779 19068.7924 -5110.7917 LINE MINIMIZER BRACKET: DX 0.00224451 0.00224451 DU -20.323 148.329 DUDX -46262.2 28320.9 103983 PRESSURE: 746 18935 -11.6704 113.444 -30.5659 19256.8 26.2293 127.06 29.4339 18962.7 GPRESSURE: 746 -5208.2 -64.4622 34.8569 -94.8978 -4989.72 28.3912 40.8149 26.72 -5092.86 ENERGY: 746 71.5267 216.6424 664.2541 7.4301 -181943.7309 17887.5152 22.1647 0.0000 0.0000 -163074.1976 0.0000 -163074.1976 -163074.1976 0.0000 19051.4894 -5096.9289 431909.7779 19051.4894 -5096.9289 LINE MINIMIZER BRACKET: DX 0.00139413 0.000850381 DU -32.2997 11.9768 DUDX -46262.2 -67.8292 28320.9 PRESSURE: 747 18935 -12.5101 113.193 -31.3979 19257.5 26.1607 126.867 29.4166 18964 GPRESSURE: 747 -5209.3 -65.5639 34.5461 -96.3101 -4990.02 28.395 40.5911 26.5534 -5092 ENERGY: 747 72.9809 217.0438 664.2785 7.4531 -181946.7425 17888.7289 22.1632 0.0000 0.0000 -163074.0940 0.0000 -163074.0940 -163074.0940 0.0000 19052.1588 -5097.1083 431909.7779 19052.1588 -5097.1083 LINE MINIMIZER BRACKET: DX 0.00139413 8.50381e-05 DU -32.2997 0.103608 DUDX -46262.2 -67.8292 2762.89 PRESSURE: 748 18935 -11.769 113.414 -30.66 19256.9 26.2254 127.035 29.4368 18962.8 GPRESSURE: 748 -5208.32 -64.5853 34.8192 -95.0488 -4989.74 28.3945 40.7893 26.7091 -5092.77 ENERGY: 748 71.6651 216.6807 664.2564 7.4322 -181944.0248 17887.6298 22.1646 0.0000 0.0000 -163074.1959 0.0000 -163074.1959 -163074.1959 0.0000 19051.5567 -5096.9460 431909.7779 19051.5567 -5096.9460 LINE MINIMIZER BRACKET: DX 0.00139413 8.50381e-06 DU -32.2997 0.00168197 DUDX -46262.2 -67.8292 214.998 PRESSURE: 749 18935 -11.6969 113.447 -30.5876 19256.8 26.2272 127.065 29.4312 18962.7 GPRESSURE: 749 -5208.22 -64.4945 34.856 -94.9279 -4989.72 28.3906 40.8203 26.712 -5092.86 ENERGY: 749 71.5443 216.6473 664.2544 7.4304 -181943.7687 17887.5262 22.1647 0.0000 0.0000 -163074.2015 0.0000 -163074.2015 -163074.2015 0.0000 19051.4953 -5096.9337 431909.7779 19051.4953 -5096.9337 LINE MINIMIZER BRACKET: DX 1.08578e-06 7.41803e-06 DU -0.00385119 0.00553316 DUDX -67.8292 -31.8637 214.998 LINE MINIMIZER REDUCING GRADIENT FROM 51007.9 TO 51.0079 PRESSURE: 750 18991.6 -2.42901 99.4653 -21.37 19276.2 28.4339 114.257 32.655 18979.9 GPRESSURE: 750 -5158.24 -52.0999 12.67 -83.2126 -4981.59 27.2652 26.0617 30.7337 -5092.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 96.7681 218.7188 664.2156 7.5996 -182014.9207 17917.6672 22.2083 0.0000 0.0000 -163087.7431 0.0000 -163087.7431 -163087.7431 0.0000 19082.5744 -5077.3591 431909.7779 19082.5744 -5077.3591 PRESSURE: 751 19036.9 1.78767 89.2688 -17.201 19282.1 30.3308 105.232 35.5666 18995.1 GPRESSURE: 751 -5120.02 -45.4394 -5.33691 -76.4821 -4986.84 26.2184 15.2495 34.7117 -5092.33 ENERGY: 751 241.8785 250.5431 665.8169 10.1347 -182070.8545 17959.0758 22.3806 0.0000 0.0000 -162921.0248 0.0000 -162921.0248 -162921.0248 0.0000 19104.6873 -5066.3972 431909.7779 19104.6873 -5066.3972 LINE MINIMIZER BRACKET: DX 0.00201725 0.00201725 DU -13.5416 166.718 DUDX -51007.9 37777.9 127729 PRESSURE: 752 18969 -5.73013 104.946 -24.6509 19269.8 27.5362 119.239 31.327 18972.9 GPRESSURE: 752 -5177.96 -56.6198 21.5901 -87.5603 -4983.26 27.7414 31.8794 29.051 -5092.3 ENERGY: 752 71.4398 214.1693 664.0209 7.2311 -181986.5316 17903.6184 22.1741 0.0000 0.0000 -163103.8780 0.0000 -163103.8780 -163103.8780 0.0000 19070.5510 -5084.5054 431909.7779 19070.5510 -5084.5054 LINE MINIMIZER BRACKET: DX 0.00116081 0.000856439 DU -29.6766 16.135 DUDX -51007.9 -69.1923 37777.9 PRESSURE: 753 18971.3 -5.36266 104.364 -24.2868 19270.5 27.6289 118.706 31.4633 18973.6 GPRESSURE: 753 -5175.9 -56.1203 20.6667 -87.0947 -4982.96 27.6897 31.2625 29.2269 -5092.29 ENERGY: 753 73.0009 214.3813 664.0263 7.2485 -181989.4933 17904.9331 22.1765 0.0000 0.0000 -163103.7267 0.0000 -163103.7267 -163103.7267 0.0000 19071.8292 -5083.7165 431909.7779 19071.8292 -5083.7165 LINE MINIMIZER BRACKET: DX 0.00116081 8.56439e-05 DU -29.6766 0.151363 DUDX -51007.9 -69.1923 3704.77 PRESSURE: 754 18969.2 -5.69219 104.892 -24.6134 19269.8 27.5515 119.189 31.3471 18973 GPRESSURE: 754 -5177.77 -56.5677 21.5029 -87.5131 -4983.22 27.7423 31.8225 29.0789 -5092.3 ENERGY: 754 71.5862 214.1881 664.0213 7.2326 -181986.8451 17903.7467 22.1743 0.0000 0.0000 -163103.8959 0.0000 -163103.8959 -163103.8959 0.0000 19070.6727 -5084.4323 431909.7779 19070.6727 -5084.4323 LINE MINIMIZER BRACKET: DX 8.56439e-06 7.70795e-05 DU -0.0178436 0.169207 DUDX -69.1923 308.06 3704.77 PRESSURE: 755 18969.2 -5.69447 104.894 -24.6148 19269.8 27.5469 119.189 31.3413 18973 GPRESSURE: 755 -5177.78 -56.5685 21.5074 -87.5135 -4983.21 27.7348 31.8223 29.0718 -5092.3 ENERGY: 755 71.5714 214.1862 664.0212 7.2325 -181986.7814 17903.7307 22.1743 0.0000 0.0000 -163103.8651 0.0000 -163103.8651 -163103.8651 0.0000 19070.6686 -5084.4321 431909.7779 19070.6686 -5084.4321 LINE MINIMIZER BRACKET: DX 8.56439e-07 7.70795e-05 DU -0.0308116 0.169207 DUDX 270.026 308.06 3704.77 PRESSURE: 756 18969.2 -5.69213 104.891 -24.6133 19269.8 27.5516 119.189 31.3468 18973 GPRESSURE: 756 -5177.77 -56.5676 21.5026 -87.513 -4983.22 27.7424 31.8225 29.0786 -5092.3 ENERGY: 756 71.5862 214.1881 664.0213 7.2326 -181986.8451 17903.7466 22.1743 0.0000 0.0000 -163103.8959 0.0000 -163103.8959 -163103.8959 0.0000 19070.6725 -5084.4324 431909.7779 19070.6725 -5084.4324 LINE MINIMIZER REDUCING GRADIENT FROM 44563.2 TO 44.5632 PRESSURE: 757 18943.1 3.79493 120.419 -15.6416 19254.8 56.1253 135.51 60.6994 18971.2 GPRESSURE: 757 -5210.12 -35.8963 32.8984 -70.6485 -4997.64 62.6946 50.9135 59.7324 -5105.09 ENERGY: 757 107.0898 222.1439 664.3821 7.6385 -182061.2623 17938.2482 22.3152 0.0000 0.0000 -163099.4445 0.0000 -163099.4445 -163099.4445 0.0000 19056.3690 -5104.2827 431909.7779 19056.3690 -5104.2827 LINE MINIMIZER BRACKET: DX 0 0.00226788 DU 0 4.45141 DUDX -44563.2 -44563.2 48655.7 PRESSURE: 758 18958.4 -0.474691 111.977 -19.6418 19264.9 41.6331 126.655 45.8 18973.1 GPRESSURE: 758 -5191.33 -45.9044 26.5033 -78.7602 -4987.81 44.6883 40.5172 44.0073 -5097.46 ENERGY: 758 70.2533 213.6614 664.0011 7.0613 -182024.3376 17919.0072 22.2204 0.0000 0.0000 -163128.1330 0.0000 -163128.1330 -163128.1330 0.0000 19065.4749 -5092.2006 431909.7779 19065.4749 -5092.2006 LINE MINIMIZER BRACKET: DX 0.0010861 0.00118178 DU -24.2371 28.6885 DUDX -44563.2 -56.1096 48655.7 PRESSURE: 759 18957 0.0209905 112.782 -19.1763 19264.1 43.121 127.5 47.3274 18973 GPRESSURE: 759 -5193.01 -44.8308 27.0936 -77.88 -4988.59 46.5083 41.5046 45.5977 -5098.13 ENERGY: 759 72.1429 214.0835 664.0205 7.0835 -182028.2197 17920.8041 22.2277 0.0000 0.0000 -163127.8575 0.0000 -163127.8575 -163127.8575 0.0000 19064.7203 -5093.2452 431909.7779 19064.7203 -5093.2452 LINE MINIMIZER BRACKET: DX 0.0010861 0.000118178 DU -24.2371 0.275496 DUDX -44563.2 -56.1096 4801.23 PRESSURE: 760 18958.3 -0.418079 112.059 -19.5914 19264.8 41.7793 126.74 45.9492 18973.1 GPRESSURE: 760 -5191.49 -45.7904 26.5643 -78.6704 -4987.88 44.8682 40.6195 44.1628 -5097.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 70.4243 213.6993 664.0028 7.0632 -182024.7074 17919.1903 22.2211 0.0000 0.0000 -163128.1065 0.0000 -163128.1065 -163128.1065 0.0000 19065.4083 -5092.2962 431909.7779 19065.4083 -5092.2962 LINE MINIMIZER BRACKET: DX 0.0010861 1.18178e-05 DU -24.2371 0.026561 DUDX -44563.2 -56.1096 429.255 PRESSURE: 761 18958.4 -0.461883 111.981 -19.6312 19264.9 41.6436 126.661 45.8099 18973.1 GPRESSURE: 761 -5191.35 -45.8858 26.5059 -78.7425 -4987.83 44.7009 40.5264 44.0196 -5097.46 ENERGY: 761 70.2702 213.6651 664.0012 7.0615 -182024.3810 17919.0231 22.2204 0.0000 0.0000 -163128.1394 0.0000 -163128.1394 -163128.1394 0.0000 19065.4661 -5092.2128 431909.7779 19065.4661 -5092.2128 LINE MINIMIZER BRACKET: DX 1.18178e-06 1.0636e-05 DU -0.00639331 0.0329543 DUDX -56.1096 -7.90587 429.255 LINE MINIMIZER REDUCING GRADIENT FROM 37717.5 TO 37.7175 PRESSURE: 762 18970.2 -31.8474 93.3792 -51.4812 19234.1 25.1482 108.872 30.1212 18974.2 GPRESSURE: 762 -5181.17 -79.7744 5.88969 -116.59 -5021.23 26.0164 13.0029 14.3189 -5091.94 ENERGY: 762 101.6675 225.0870 665.3206 8.2485 -182105.9916 17955.6296 22.1918 0.0000 0.0000 -163127.8466 0.0000 -163127.8466 -163127.8466 0.0000 19059.5246 -5098.1105 431909.7779 19059.5246 -5098.1105 LINE MINIMIZER BRACKET: DX 0 0.00267155 DU 0 0.292792 DUDX -37717.5 -37717.5 38115.3 PRESSURE: 763 18966.1 -15.4995 102.958 -34.9012 19251.4 33.5926 118.045 38.1608 18974.7 GPRESSURE: 763 -5184.05 -62.1117 16.4245 -97.0221 -5002.49 35.3853 27.0166 29.2252 -5093.64 ENERGY: 763 69.5089 214.4452 664.3680 7.1602 -182066.9806 17935.9917 22.1828 0.0000 0.0000 -163153.3238 0.0000 -163153.3238 -163153.3238 0.0000 19064.0737 -5093.3954 431909.7779 19064.0737 -5093.3954 LINE MINIMIZER BRACKET: DX 0.00133191 0.00133965 DU -25.1843 25.4771 DUDX -37717.5 -38.0609 38115.3 PRESSURE: 764 18966.7 -17.0775 102.017 -36.5007 19249.8 32.769 117.142 37.3794 18974.8 GPRESSURE: 764 -5183.55 -63.8123 15.3821 -98.9244 -5004.19 34.4525 25.6244 27.7427 -5093.36 ENERGY: 764 71.2372 215.0653 664.4376 7.2245 -182071.0256 17937.8326 22.1816 0.0000 0.0000 -163153.0468 0.0000 -163153.0468 -163153.0468 0.0000 19063.7662 -5093.7017 431909.7779 19063.7662 -5093.7017 LINE MINIMIZER BRACKET: DX 0.00133191 0.000133965 DU -25.1843 0.276933 DUDX -37717.5 -38.0609 3765.65 PRESSURE: 765 18966.2 -15.6552 102.866 -35.0579 19251.2 33.5205 117.953 38.0934 18974.8 GPRESSURE: 765 -5183.98 -62.2774 16.3217 -97.2072 -5002.65 35.3041 26.8774 29.0855 -5093.61 ENERGY: 765 69.6669 214.5028 664.3747 7.1662 -182067.3527 17936.1785 22.1826 0.0000 0.0000 -163153.2810 0.0000 -163153.2810 -163153.2810 0.0000 19064.0519 -5093.4154 431909.7779 19064.0519 -5093.4154 LINE MINIMIZER BRACKET: DX 0.00133191 1.33965e-05 DU -25.1843 0.0427366 DUDX -37717.5 -38.0609 342.116 PRESSURE: 766 18966.1 -15.5082 102.944 -34.9096 19251.4 33.5889 118.03 38.1573 18974.8 GPRESSURE: 766 -5184.04 -62.1213 16.407 -97.0309 -5002.51 35.3781 26.9949 29.2147 -5093.63 ENERGY: 766 69.5246 214.4509 664.3687 7.1608 -182067.0091 17936.0107 22.1828 0.0000 0.0000 -163153.3107 0.0000 -163153.3107 -163153.3107 0.0000 19064.0735 -5093.3932 431909.7779 19064.0735 -5093.3932 LINE MINIMIZER BRACKET: DX 0.00133191 1.33965e-06 DU -25.1843 0.0130976 DUDX -37717.5 -38.0609 -0.177773 PRESSURE: 767 18966.1 -15.4993 102.958 -34.9015 19251.4 33.5929 118.045 38.161 18974.7 GPRESSURE: 767 -5184.05 -62.1116 16.4247 -97.0224 -5002.49 35.3856 27.0166 29.2254 -5093.64 ENERGY: 767 69.5089 214.4452 664.3680 7.1602 -182066.9824 17935.9917 22.1828 0.0000 0.0000 -163153.3255 0.0000 -163153.3255 -163153.3255 0.0000 19064.0739 -5093.3952 431909.7779 19064.0739 -5093.3952 LINE MINIMIZER REDUCING GRADIENT FROM 35795.5 TO 35.7955 PRESSURE: 768 18987 -16.159 116.061 -35.6556 19293.9 49.0332 132.427 54.8206 19013.2 GPRESSURE: 768 -5175.6 -60.998 32.9239 -95.4834 -4969.3 51.5856 41.8716 46.3496 -5059.43 ENERGY: 768 98.7563 222.0459 664.3458 8.6597 -182148.6338 17969.1806 22.1437 0.0000 0.0000 -163163.5018 0.0000 -163163.5018 -163163.5018 0.0000 19098.0300 -5068.1099 431909.7779 19098.0300 -5068.1099 PRESSURE: 769 18999.3 -20.5847 128.821 -40.1777 19324.4 62.788 146.465 69.794 19045.6 GPRESSURE: 769 -5177.37 -64.1305 49.4916 -97.8732 -4949.07 66.976 57.1763 62.767 -5031.15 ENERGY: 769 242.4759 264.6280 665.8721 13.0966 -182213.8002 18013.8932 22.2675 0.0000 0.0000 -162991.5668 0.0000 -162991.5668 -162991.5668 0.0000 19123.1278 -5052.5308 431909.7779 19123.1278 -5052.5308 LINE MINIMIZER BRACKET: DX 0.00280475 0.00280475 DU -10.1763 171.935 DUDX -35795.5 28684.2 94029.5 PRESSURE: 770 18978.9 -15.366 110.3 -34.8227 19276.6 42.4165 126.097 47.6609 18997 GPRESSURE: 770 -5177.99 -60.9184 25.6167 -95.6519 -4982.32 44.5209 35.2476 38.8634 -5073.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 71.5939 214.3801 664.1576 7.6336 -182114.3489 17953.1726 22.1410 0.0000 0.0000 -163181.2701 0.0000 -163181.2701 -163181.2701 0.0000 19084.1541 -5078.0034 431909.7779 19084.1541 -5078.0034 LINE MINIMIZER BRACKET: DX 0.00155984 0.00124491 DU -27.9446 17.7683 DUDX -35795.5 -46.1332 28684.2 PRESSURE: 771 18979.8 -15.4166 110.895 -34.8755 19278.4 43.0885 126.748 48.3896 18998.7 GPRESSURE: 771 -5177.66 -60.8914 26.3604 -95.6058 -4980.9 45.2304 35.9244 39.6182 -5072.22 ENERGY: 771 73.2928 214.8372 664.1621 7.7103 -182117.9353 17954.6725 22.1398 0.0000 0.0000 -163181.1206 0.0000 -163181.1206 -163181.1206 0.0000 19085.6218 -5076.9249 431909.7779 19085.6218 -5076.9249 LINE MINIMIZER BRACKET: DX 0.00155984 0.000124491 DU -27.9446 0.149517 DUDX -35795.5 -46.1332 2818.56 PRESSURE: 772 18979 -15.3741 110.36 -34.8298 19276.7 42.4696 126.162 47.7212 18997.2 GPRESSURE: 772 -5177.95 -60.9183 25.6888 -95.6532 -4982.19 44.5752 35.3177 38.9243 -5073.57 ENERGY: 772 71.7536 214.4228 664.1579 7.6411 -182114.7291 17953.3184 22.1408 0.0000 0.0000 -163181.2945 0.0000 -163181.2945 -163181.2945 0.0000 19084.2955 -5077.9006 431909.7779 19084.2955 -5077.9006 LINE MINIMIZER BRACKET: DX 1.24491e-05 0.000112042 DU -0.0243444 0.173861 DUDX -46.1332 240.426 2818.56 PRESSURE: 773 18979 -15.3733 110.363 -34.83 19276.7 42.4617 126.164 47.711 18997.2 GPRESSURE: 773 -5177.96 -60.9166 25.6934 -95.6532 -4982.19 44.5707 35.3191 38.9154 -5073.58 ENERGY: 773 71.7376 214.4185 664.1578 7.6403 -182114.7005 17953.3049 22.1408 0.0000 0.0000 -163181.3005 0.0000 -163181.3005 -163181.3005 0.0000 19084.2805 -5077.9126 431909.7779 19084.2805 -5077.9126 LINE MINIMIZER BRACKET: DX 1.12042e-05 1.24491e-06 DU -0.0304184 0.00607402 DUDX -46.1332 211.724 240.426 PRESSURE: 774 18979 -15.3837 110.362 -34.8385 19276.7 42.4608 126.165 47.7104 18997.2 GPRESSURE: 774 -5177.96 -60.93 25.6891 -95.6634 -4982.2 44.5678 35.3162 38.9152 -5073.58 ENERGY: 774 71.7231 214.4146 664.1578 7.6396 -182114.6426 17953.2912 22.1409 0.0000 0.0000 -163181.2754 0.0000 -163181.2754 -163181.2754 0.0000 19084.2765 -5077.9122 431909.7779 19084.2765 -5077.9122 LINE MINIMIZER BRACKET: DX 1.12042e-06 1.24491e-06 DU -0.0251854 0.00607402 DUDX 185.81 211.724 240.426 PRESSURE: 775 18979 -15.3735 110.363 -34.8298 19276.7 42.4614 126.164 47.7111 18997.2 GPRESSURE: 775 -5177.96 -60.9168 25.6934 -95.653 -4982.19 44.5704 35.3193 38.9154 -5073.59 ENERGY: 775 71.7376 214.4185 664.1578 7.6403 -182114.6999 17953.3050 22.1408 0.0000 0.0000 -163181.2998 0.0000 -163181.2998 -163181.2998 0.0000 19084.2803 -5077.9128 431909.7779 19084.2803 -5077.9128 LINE MINIMIZER REDUCING GRADIENT FROM 45635.6 TO 45.6356 PRESSURE: 776 19036.1 2.19887 82.2758 -17.4816 19307.2 44.1831 99.358 50.5518 19017.8 GPRESSURE: 776 -5137.33 -44.7906 -4.65063 -77.9701 -4975.18 45.1499 9.56454 41.6519 -5077.29 ENERGY: 776 93.5707 220.0027 663.9843 8.0974 -182198.7063 17989.7371 22.2323 0.0000 0.0000 -163201.0819 0.0000 -163201.0819 -163201.0819 0.0000 19120.3408 -5063.2656 431909.7779 19120.3408 -5063.2656 PRESSURE: 777 19082.6 13.9538 57.8999 -5.95203 19329.3 46.5837 76.2659 54.069 19038.6 GPRESSURE: 777 -5107 -35.1055 -31.0839 -66.3538 -4975.97 47.053 -12.0692 45.7648 -5079.21 ENERGY: 777 217.4526 248.8523 665.1744 10.4035 -182266.6288 18037.2823 22.4278 0.0000 0.0000 -163065.0359 0.0000 -163065.0359 -163065.0359 0.0000 19150.1479 -5054.0564 431909.7779 19150.1479 -5054.0564 LINE MINIMIZER BRACKET: DX 0.00211909 0.00211909 DU -19.7821 136.046 DUDX -45635.6 27184.5 101474 PRESSURE: 778 19016.1 -3.66291 92.3235 -23.2581 19297 43.4652 108.929 49.4156 19010.2 GPRESSURE: 778 -5151.18 -50.0377 6.22915 -83.8434 -4976.73 44.7786 18.7113 40.4759 -5075.98 ENERGY: 778 73.5661 215.1752 663.8874 7.7080 -182169.2797 17975.0035 22.1861 0.0000 0.0000 -163211.7535 0.0000 -163211.7535 -163211.7535 0.0000 19107.7364 -5067.9646 431909.7779 19107.7364 -5067.9646 LINE MINIMIZER BRACKET: DX 0.00133039 0.000788706 DU -30.4537 10.6716 DUDX -45635.6 -87.4907 27184.5 PRESSURE: 779 19018.2 -3.02936 91.3028 -22.633 19298.1 43.543 107.958 49.536 19011 GPRESSURE: 779 -5149.71 -49.4626 5.12526 -83.2044 -4976.52 44.819 17.78 40.5972 -5076.08 ENERGY: 779 74.9315 215.5119 663.8884 7.7353 -182172.2801 17976.4175 22.1901 0.0000 0.0000 -163211.6055 0.0000 -163211.6055 -163211.6055 0.0000 19109.0587 -5067.4363 431909.7779 19109.0587 -5067.4363 LINE MINIMIZER BRACKET: DX 0.00133039 7.88706e-05 DU -30.4537 0.14801 DUDX -45635.6 -87.4907 2629.74 PRESSURE: 780 19016.3 -3.58351 92.2251 -23.1798 19297.1 43.4682 108.835 49.4244 19010.3 GPRESSURE: 780 -5151.02 -49.9602 6.12051 -83.7598 -4976.72 44.7759 18.6172 40.4849 -5075.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 73.6963 215.2074 663.8874 7.7106 -182169.5552 17975.1436 22.1865 0.0000 0.0000 -163211.7233 0.0000 -163211.7233 -163211.7233 0.0000 19107.8768 -5067.9043 431909.7779 19107.8768 -5067.9043 LINE MINIMIZER BRACKET: DX 0.00133039 7.88706e-06 DU -30.4537 0.0301226 DUDX -45635.6 -87.4907 183.884 PRESSURE: 781 19016.1 -3.6498 92.3115 -23.2446 19297 43.4638 108.917 49.417 19010.2 GPRESSURE: 781 -5151.16 -50.0219 6.21323 -83.8311 -4976.73 44.7755 18.6981 40.4752 -5075.97 ENERGY: 781 73.5791 215.1784 663.8874 7.7083 -182169.3033 17975.0180 22.1861 0.0000 0.0000 -163211.7461 0.0000 -163211.7461 -163211.7461 0.0000 19107.7539 -5067.9553 431909.7779 19107.7539 -5067.9553 LINE MINIMIZER BRACKET: DX 0.00133039 7.88706e-07 DU -30.4537 0.00737662 DUDX -45635.6 -87.4907 -60.5245 PRESSURE: 782 19016.1 -3.6627 92.3235 -23.2595 19297 43.4644 108.928 49.4178 19010.2 GPRESSURE: 782 -5151.18 -50.0373 6.22917 -83.8449 -4976.73 44.7777 18.7104 40.4782 -5075.98 ENERGY: 782 73.5661 215.1752 663.8874 7.7080 -182169.2800 17975.0036 22.1861 0.0000 0.0000 -163211.7536 0.0000 -163211.7536 -163211.7536 0.0000 19107.7364 -5067.9645 431909.7779 19107.7364 -5067.9645 LINE MINIMIZER REDUCING GRADIENT FROM 52202.2 TO 52.2022 PRESSURE: 783 19021.4 -18.757 105.288 -38.5726 19315.5 58.7283 123.143 65.6238 19060.2 GPRESSURE: 783 -5174.45 -66.3499 28.4647 -107.247 -4980.62 63.262 37.0037 59.6261 -5048.68 ENERGY: 783 91.6045 224.6523 664.7180 7.8829 -182251.3534 18016.1796 22.2379 0.0000 0.0000 -163224.0782 0.0000 -163224.0782 -163224.0782 0.0000 19132.3874 -5067.9164 431909.7779 19132.3874 -5067.9164 PRESSURE: 784 19013.9 -41.5145 120.07 -61.5492 19324.4 73.9015 139.173 81.7419 19110.4 GPRESSURE: 784 -5210.29 -90.5912 52.6106 -138.199 -4993.66 82.2958 57.4576 79.3749 -5019.82 ENERGY: 784 221.1901 259.0273 666.6075 10.1402 -182317.7987 18068.6047 22.3936 0.0000 0.0000 -163069.8354 0.0000 -163069.8354 -163069.8354 0.0000 19149.5650 -5074.5917 431909.7779 19149.5650 -5074.5917 LINE MINIMIZER BRACKET: DX 0.00181454 0.00181454 DU -12.3246 154.243 DUDX -52202.2 38821.5 131398 PRESSURE: 785 19020.8 -11.3839 99.5745 -31.1061 19308.9 52.2667 116.897 58.7625 19039 GPRESSURE: 785 -5162.89 -58.4223 18.8028 -96.3353 -4977.73 55.3614 28.9853 51.4297 -5060.33 ENERGY: 785 70.2433 217.6107 664.2312 7.5595 -182218.2870 17997.4252 22.2031 0.0000 0.0000 -163239.0139 0.0000 -163239.0139 -163239.0139 0.0000 19122.9163 -5066.9851 431909.7779 19122.9163 -5066.9851 LINE MINIMIZER BRACKET: DX 0.00104237 0.000772171 DU -27.2603 14.9357 DUDX -52202.2 -92.7523 38821.5 PRESSURE: 786 19021 -12.064 100.118 -31.795 19309.6 52.9182 117.495 59.4518 19041.2 GPRESSURE: 786 -5163.95 -59.1525 19.7395 -97.3713 -4977.95 56.1508 29.7575 52.244 -5059.17 ENERGY: 786 71.4683 218.1131 664.2711 7.5751 -182221.7436 17999.2140 22.2057 0.0000 0.0000 -163238.8962 0.0000 -163238.8962 -163238.8962 0.0000 19123.9235 -5067.0231 431909.7779 19123.9235 -5067.0231 LINE MINIMIZER BRACKET: DX 0.00104237 7.72171e-05 DU -27.2603 0.117705 DUDX -52202.2 -92.7523 3785.68 PRESSURE: 787 19020.8 -11.4486 99.6234 -31.1705 19309 52.3383 116.954 58.8373 19039.3 GPRESSURE: 787 -5163 -58.4885 18.8914 -96.4342 -4977.75 55.4417 29.0568 51.5177 -5060.21 ENERGY: 787 70.3567 217.6589 664.2351 7.5609 -182218.6358 17997.6027 22.2034 0.0000 0.0000 -163239.0181 0.0000 -163239.0181 -163239.0181 0.0000 19123.0189 -5066.9871 431909.7779 19123.0189 -5066.9871 LINE MINIMIZER BRACKET: DX 7.72171e-06 6.94954e-05 DU -0.0041488 0.121853 DUDX -92.7523 294.975 3785.68 PRESSURE: 788 19020.8 -11.4494 99.6163 -31.1694 19309 52.319 116.942 58.8157 19039.2 GPRESSURE: 788 -5162.97 -58.4866 18.8758 -96.4284 -4977.76 55.4227 29.0409 51.4928 -5060.23 ENERGY: 788 70.3364 217.6504 664.2344 7.5607 -182218.5698 17997.5718 22.2033 0.0000 0.0000 -163239.0128 0.0000 -163239.0128 -163239.0128 0.0000 19123.0041 -5066.9832 431909.7779 19123.0041 -5066.9832 LINE MINIMIZER BRACKET: DX 1.36838e-06 6.94954e-05 DU -0.00528343 0.121853 DUDX 226.034 294.975 3785.68 PRESSURE: 789 19020.8 -11.4482 99.6236 -31.1702 19309 52.3381 116.953 58.8372 19039.3 GPRESSURE: 789 -5163 -58.4881 18.8917 -96.4339 -4977.75 55.4415 29.0566 51.5177 -5060.21 ENERGY: 789 70.3567 217.6589 664.2351 7.5609 -182218.6348 17997.6025 22.2034 0.0000 0.0000 -163239.0173 0.0000 -163239.0173 -163239.0173 0.0000 19123.0187 -5066.9872 431909.7779 19123.0187 -5066.9872 LINE MINIMIZER REDUCING GRADIENT FROM 40061.7 TO 40.0617 PRESSURE: 790 19070.9 -5.41253 95.0691 -25.1544 19329.3 40.194 113.391 47.3644 19071.5 GPRESSURE: 790 -5120.31 -45.9625 10.9788 -85.4506 -4963.19 40.3409 15.1664 35.494 -5039.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 87.7618 220.2471 664.9615 7.5402 -182293.7430 18038.0568 22.1796 0.0000 0.0000 -163252.9960 0.0000 -163252.9960 -163252.9960 0.0000 19157.2058 -5040.8828 431909.7779 19157.2058 -5040.8828 PRESSURE: 791 19112.9 -4.01001 92.4574 -23.7695 19342.6 25.9013 111.775 33.7429 19098.4 GPRESSURE: 791 -5087.44 -38.5003 5.45786 -79.1287 -4956.61 24.6163 3.74382 18.7424 -5023.81 ENERGY: 791 201.2263 253.7261 667.4371 10.1518 -182353.4993 18089.5680 22.3021 0.0000 0.0000 -163109.0878 0.0000 -163109.0878 -163109.0878 0.0000 19184.6420 -5022.6178 431909.7779 19184.6420 -5022.6178 LINE MINIMIZER BRACKET: DX 0.00230307 0.00230307 DU -13.9787 143.908 DUDX -40061.7 28043.1 97035 PRESSURE: 792 19051.4 -7.32239 96.7259 -27.0545 19321.8 45.4574 114.641 52.3525 19059 GPRESSURE: 792 -5136.54 -50.4816 13.9646 -89.3835 -4968.14 46.6338 20.5979 42.17 -5046.96 ENERGY: 792 68.9528 215.4407 664.4319 7.2207 -182264.6986 18020.2396 22.1717 0.0000 0.0000 -163266.2413 0.0000 -163266.2413 -163266.2413 0.0000 19144.0723 -5050.5476 431909.7779 19144.0723 -5050.5476 LINE MINIMIZER BRACKET: DX 0.00135643 0.000946646 DU -27.224 13.2454 DUDX -40061.7 -58.4239 28043.1 PRESSURE: 793 19053.4 -7.09421 96.5514 -26.8275 19322.6 44.9451 114.506 51.866 19060.3 GPRESSURE: 793 -5134.85 -49.9865 13.6535 -88.9496 -4967.58 46.0087 20.0377 41.5028 -5046.11 ENERGY: 793 70.1021 215.6859 664.4708 7.2323 -182267.7017 18021.9400 22.1713 0.0000 0.0000 -163266.0992 0.0000 -163266.0992 -163266.0992 0.0000 19145.4403 -5049.5159 431909.7779 19145.4403 -5049.5159 LINE MINIMIZER BRACKET: DX 0.00135643 9.46646e-05 DU -27.224 0.142093 DUDX -40061.7 -58.4239 2744.32 PRESSURE: 794 19051.6 -7.3032 96.7176 -27.037 19321.9 45.4045 114.636 52.3017 19059.1 GPRESSURE: 794 -5136.38 -50.4368 13.9402 -89.3408 -4968.07 46.5715 20.5535 42.1011 -5046.86 ENERGY: 794 69.0604 215.4629 664.4356 7.2216 -182264.9832 18020.4055 22.1716 0.0000 0.0000 -163266.2256 0.0000 -163266.2256 -163266.2256 0.0000 19144.2167 -5050.4358 431909.7779 19144.2167 -5050.4358 LINE MINIMIZER BRACKET: DX 0.00135643 9.46646e-06 DU -27.224 0.0157634 DUDX -40061.7 -58.4239 221.707 PRESSURE: 795 19051.4 -7.32128 96.7253 -27.0526 19321.9 45.4441 114.639 52.3384 19059 GPRESSURE: 795 -5136.54 -50.4745 13.9637 -89.3781 -4968.12 46.6224 20.593 42.1553 -5046.96 ENERGY: 795 68.9634 215.4429 664.4322 7.2208 -182264.7406 18020.2530 22.1717 0.0000 0.0000 -163266.2566 0.0000 -163266.2566 -163266.2566 0.0000 19144.0822 -5050.5410 431909.7779 19144.0822 -5050.5410 LINE MINIMIZER BRACKET: DX 9.46646e-07 8.51982e-06 DU -0.0152825 0.0310459 DUDX -58.4239 -30.7124 221.707 LINE MINIMIZER REDUCING GRADIENT FROM 35109.2 TO 35.1092 PRESSURE: 796 19046 -17.3565 111.431 -37.1283 19322.2 70.3436 130.001 77.9891 19061.6 GPRESSURE: 796 -5136.2 -60.5549 22.9141 -95.8618 -4958.71 72.734 31.5692 65.2641 -5042.68 ENERGY: 796 98.1085 218.0061 665.0147 7.7952 -182344.5168 18062.1277 22.2554 0.0000 0.0000 -163271.2091 0.0000 -163271.2091 -163271.2091 0.0000 19143.2747 -5045.8625 431909.7779 19143.2747 -5045.8625 PRESSURE: 797 19030.1 -32.1377 124.784 -51.9464 19314 91.908 144.007 100.302 19056.1 GPRESSURE: 797 -5147.39 -75.8776 30.4907 -107.149 -4958.88 96.3456 41.4489 85.9097 -5046.37 ENERGY: 797 239.2890 252.1080 667.0810 10.6665 -182409.3387 18114.5163 22.4921 0.0000 0.0000 -163103.1858 0.0000 -163103.1858 -163103.1858 0.0000 19133.4143 -5050.8814 431909.7779 19133.4143 -5050.8814 LINE MINIMIZER BRACKET: DX 0.00257732 0.00257732 DU -4.9525 168.023 DUDX -35109.2 31438.2 99199 PRESSURE: 798 19049.9 -12.016 104.715 -31.7707 19323.2 59.005 122.978 66.2951 19061.6 GPRESSURE: 798 -5134.82 -55.1362 18.9314 -92.1882 -4961.85 60.7277 26.5804 54.655 -5043.53 ENERGY: 798 70.4170 212.8812 664.5463 7.2440 -182308.6940 18041.2254 22.1969 0.0000 0.0000 -163290.1831 0.0000 -163290.1831 -163290.1831 0.0000 19144.8856 -5046.7316 431909.7779 19144.8856 -5046.7316 LINE MINIMIZER BRACKET: DX 0.00136289 0.00121443 DU -23.9265 18.974 DUDX -35109.2 -72.9119 31438.2 PRESSURE: 799 19049.7 -12.5014 105.402 -32.2556 19323.1 60.1748 123.693 67.5002 19061.6 GPRESSURE: 799 -5134.84 -55.6221 19.3481 -92.5044 -4961.45 61.957 27.0889 55.7401 -5043.35 ENERGY: 799 72.0664 213.0787 664.5777 7.2764 -182312.4626 18043.2179 22.2012 0.0000 0.0000 -163290.0442 0.0000 -163290.0442 -163290.0442 0.0000 19144.8160 -5046.5451 431909.7779 19144.8160 -5046.5451 LINE MINIMIZER BRACKET: DX 0.00136289 0.000121443 DU -23.9265 0.138946 DUDX -35109.2 -72.9119 3065.45 PRESSURE: 800 19049.9 -12.0608 104.782 -31.8131 19323.2 59.1275 123.046 66.4221 19061.6 GPRESSURE: 800 -5134.82 -55.1743 18.9711 -92.2138 -4961.8 60.8552 26.6265 54.7699 -5043.51 TIMING: 800 CPU: 33.6331, 0.0418731/step Wall: 33.6331, 0.0418731/step, 0.00232628 hours remaining, 159.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 70.5708 212.8978 664.5493 7.2470 -182309.0771 18041.4239 22.1973 0.0000 0.0000 -163290.1911 0.0000 -163290.1911 -163290.1911 0.0000 19144.8789 -5046.7118 431909.7779 19144.8789 -5046.7118 LINE MINIMIZER BRACKET: DX 1.21443e-05 0.000109299 DU -0.00792133 0.146867 DUDX -72.9119 240.942 3065.45 PRESSURE: 801 19049.9 -12.0579 104.769 -31.8119 19323.2 59.1187 123.035 66.4113 19061.6 GPRESSURE: 801 -5134.81 -55.1737 18.9584 -92.2166 -4961.81 60.8486 26.6161 54.7561 -5043.51 ENERGY: 801 70.5499 212.8955 664.5489 7.2466 -182309.0084 18041.3992 22.1973 0.0000 0.0000 -163290.1711 0.0000 -163290.1711 -163290.1711 0.0000 19144.8858 -5046.7094 431909.7779 19144.8858 -5046.7094 LINE MINIMIZER BRACKET: DX 1.63796e-06 0.000109299 DU -0.0199611 0.146867 DUDX 198.777 240.942 3065.45 PRESSURE: 802 19049.9 -12.0608 104.782 -31.8134 19323.2 59.1272 123.047 66.4212 19061.6 GPRESSURE: 802 -5134.82 -55.1742 18.9707 -92.2142 -4961.8 60.8549 26.6267 54.7689 -5043.51 ENERGY: 802 70.5708 212.8978 664.5493 7.2470 -182309.0741 18041.4234 22.1973 0.0000 0.0000 -163290.1885 0.0000 -163290.1885 -163290.1885 0.0000 19144.8786 -5046.7121 431909.7779 19144.8786 -5046.7121 LINE MINIMIZER REDUCING GRADIENT FROM 39436.6 TO 39.4366 PRESSURE: 803 19068.4 -3.52006 85.2456 -23.3315 19303.5 52.5498 104.285 60.6189 19059 GPRESSURE: 803 -5124.03 -46.2649 -8.7248 -81.8143 -4990.68 48.8288 7.13603 49.5398 -5056.69 ENERGY: 803 93.0659 216.4791 664.8672 7.5982 -182393.6837 18083.4463 22.2635 0.0000 0.0000 -163305.9635 0.0000 -163305.9635 -163305.9635 0.0000 19143.6346 -5057.1330 431909.7779 19143.6346 -5057.1330 PRESSURE: 804 19076.6 -1.40074 67.5657 -21.2642 19276.2 45.5621 87.3769 54.4002 19056.5 GPRESSURE: 804 -5123.48 -44.1429 -34.2947 -77.586 -5026.92 37.0052 -10.1161 44.5766 -5068.58 ENERGY: 804 210.0305 242.5286 666.5276 9.9358 -182463.2666 18135.6415 22.4211 0.0000 0.0000 -163176.1816 0.0000 -163176.1816 -163176.1816 0.0000 19136.4218 -5072.9915 431909.7779 19136.4218 -5072.9915 LINE MINIMIZER BRACKET: DX 0.00222196 0.00222196 DU -15.7749 129.782 DUDX -39436.6 25443.2 91576.4 PRESSURE: 805 19062.5 -6.08743 92.6684 -25.8752 19312.2 55.1678 111.405 62.9325 19060.1 GPRESSURE: 805 -5126.9 -48.9251 1.86227 -85.1236 -4978.39 53.5095 14.4914 51.5339 -5051.56 ENERGY: 805 73.0557 212.3855 664.5810 7.2208 -182362.3386 18065.9211 22.2267 0.0000 0.0000 -163316.9479 0.0000 -163316.9479 -163316.9479 0.0000 19144.9243 -5052.2815 431909.7779 19144.9243 -5052.2815 LINE MINIMIZER BRACKET: DX 0.00135335 0.000868609 DU -26.7594 10.9844 DUDX -39436.6 -71.0329 25443.2 PRESSURE: 806 19063.1 -5.79953 91.9174 -25.5882 19311.4 54.91 110.684 62.7061 19060 GPRESSURE: 806 -5126.54 -48.6276 0.797519 -84.7662 -4979.57 53.0437 13.7457 51.3357 -5052.08 ENERGY: 806 74.4078 212.6397 664.6002 7.2447 -182365.5875 18067.6069 22.2298 0.0000 0.0000 -163316.8585 0.0000 -163316.8585 -163316.8585 0.0000 19144.8310 -5052.7327 431909.7779 19144.8310 -5052.7327 LINE MINIMIZER BRACKET: DX 0.00135335 8.68609e-05 DU -26.7594 0.0894121 DUDX -39436.6 -71.0329 2471.12 PRESSURE: 807 19062.6 -6.05202 92.5889 -25.8395 19312.1 55.1469 111.328 62.9159 19060.1 GPRESSURE: 807 -5126.85 -48.8911 1.75063 -85.0825 -4978.51 53.4686 14.4086 51.5214 -5051.62 ENERGY: 807 73.1844 212.4093 664.5828 7.2230 -182362.6691 18066.0939 22.2270 0.0000 0.0000 -163316.9485 0.0000 -163316.9485 -163316.9485 0.0000 19144.9169 -5052.3252 431909.7779 19144.9169 -5052.3252 LINE MINIMIZER BRACKET: DX 8.68609e-06 7.81748e-05 DU -0.00061429 0.0900264 DUDX -71.0329 183.156 2471.12 PRESSURE: 808 19062.5 -6.0675 92.6191 -25.8542 19312.1 55.1539 111.356 62.9212 19060.1 GPRESSURE: 808 -5126.88 -48.9105 1.79568 -85.0961 -4978.46 53.4819 14.4363 51.5258 -5051.61 ENERGY: 808 73.1378 212.4007 664.5822 7.2222 -182362.5670 18066.0292 22.2269 0.0000 0.0000 -163316.9681 0.0000 -163316.9681 -163316.9681 0.0000 19144.9138 -5052.3145 431909.7779 19144.9138 -5052.3145 LINE MINIMIZER BRACKET: DX 5.55286e-06 3.13323e-06 DU -0.020221 0.0196067 DUDX -71.0329 91.4581 183.156 PRESSURE: 809 19062.5 -6.06629 92.6278 -25.8524 19312.1 55.1544 111.366 62.9229 19060.1 GPRESSURE: 809 -5126.87 -48.9051 1.80653 -85.0985 -4978.45 53.4871 14.4488 51.5259 -5051.59 ENERGY: 809 73.1296 212.3992 664.5821 7.2221 -182362.5225 18066.0190 22.2269 0.0000 0.0000 -163316.9437 0.0000 -163316.9437 -163316.9437 0.0000 19144.9222 -5052.3046 431909.7779 19144.9222 -5052.3046 LINE MINIMIZER BRACKET: DX 5.55286e-07 3.13323e-06 DU -0.024369 0.0196067 DUDX 75.069 91.4581 183.156 PRESSURE: 810 19062.5 -6.06622 92.62 -25.8531 19312.1 55.1546 111.357 62.9224 19060.1 GPRESSURE: 810 -5126.88 -48.9093 1.79657 -85.0949 -4978.46 53.4824 14.4373 51.5271 -5051.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 73.1378 212.4007 664.5822 7.2222 -182362.5554 18066.0293 22.2269 0.0000 0.0000 -163316.9563 0.0000 -163316.9563 -163316.9563 0.0000 19144.9129 -5052.3154 431909.7779 19144.9129 -5052.3154 LINE MINIMIZER REDUCING GRADIENT FROM 48461.5 TO 48.4615 PRESSURE: 811 19088.2 -18.7454 110.336 -38.5724 19355.3 64.1766 130.071 72.5936 19121.8 GPRESSURE: 811 -5129.09 -64.7016 26.634 -101.934 -4944.82 61.229 44.2829 68.5166 -5002.58 ENERGY: 811 87.1458 219.3407 665.1149 7.8568 -182442.5528 18104.1533 22.2388 0.0000 0.0000 -163336.7024 0.0000 -163336.7024 -163336.7024 0.0000 19188.4475 -5025.4962 431909.7779 19188.4475 -5025.4962 PRESSURE: 812 19104.3 -34.114 129.009 -53.9814 19392.7 72.4707 149.742 81.5352 19184 GPRESSURE: 812 -5140.39 -83.5284 52.4169 -121.106 -4916.21 68.6856 75.0077 85.1676 -4951.41 ENERGY: 812 187.5590 247.5933 666.8225 10.2035 -182506.9433 18152.6448 22.3435 0.0000 0.0000 -163219.7768 0.0000 -163219.7768 -163219.7768 0.0000 19227.0244 -5002.6689 431909.7779 19227.0244 -5002.6689 LINE MINIMIZER BRACKET: DX 0.00180373 0.00180373 DU -19.746 116.926 DUDX -48461.5 26724.9 103105 PRESSURE: 813 19080.3 -13.9409 103.927 -33.7506 19340.7 61.0562 123.309 69.2442 19100 GPRESSURE: 813 -5127.19 -58.7395 17.702 -95.6834 -4956.11 58.5239 33.5708 62.5165 -5020.08 ENERGY: 813 72.2380 214.4629 664.7864 7.4383 -182415.9360 18089.5562 22.2240 0.0000 0.0000 -163345.2302 0.0000 -163345.2302 -163345.2302 0.0000 19173.6447 -5034.4598 431909.7779 19173.6447 -5034.4598 LINE MINIMIZER BRACKET: DX 0.00116394 0.000639787 DU -28.2739 8.52787 DUDX -48461.5 -80.0566 26724.9 PRESSURE: 814 19081.1 -14.4036 104.57 -34.2167 19342.2 61.3749 123.987 69.5834 19102.1 GPRESSURE: 814 -5127.32 -59.315 18.5956 -96.2892 -4954.95 58.8024 34.6458 63.1183 -5018.35 ENERGY: 814 73.2383 214.8305 664.8124 7.4705 -182418.6808 18090.9643 22.2249 0.0000 0.0000 -163345.1399 0.0000 -163345.1399 -163345.1399 0.0000 19175.1543 -5033.5377 431909.7779 19175.1543 -5033.5377 LINE MINIMIZER BRACKET: DX 0.00116394 6.39787e-05 DU -28.2739 0.0903181 DUDX -48461.5 -80.0566 2592.82 PRESSURE: 815 19080.3 -13.9902 103.998 -33.804 19340.9 61.079 123.386 69.2685 19100.2 GPRESSURE: 815 -5127.21 -58.7978 17.7984 -95.7487 -4956 58.5405 33.6871 62.5668 -5019.92 ENERGY: 815 72.3331 214.4985 664.7889 7.4414 -182416.2291 18089.6913 22.2241 0.0000 0.0000 -163345.2517 0.0000 -163345.2517 -163345.2517 0.0000 19173.7869 -5034.3763 431909.7779 19173.7869 -5034.3763 LINE MINIMIZER BRACKET: DX 6.39787e-06 5.75808e-05 DU -0.0215133 0.111831 DUDX -80.0566 187.19 2592.82 PRESSURE: 816 19080.3 -13.9784 103.998 -33.7903 19340.8 61.0805 123.384 69.2694 19100.1 GPRESSURE: 816 -5127.21 -58.784 17.7947 -95.7343 -4956.01 58.5468 33.6832 62.5646 -5019.94 ENERGY: 816 72.3236 214.4949 664.7887 7.4411 -182416.1967 18089.6770 22.2241 0.0000 0.0000 -163345.2474 0.0000 -163345.2474 -163345.2474 0.0000 19173.7714 -5034.3848 431909.7779 19173.7714 -5034.3848 LINE MINIMIZER BRACKET: DX 6.39787e-07 5.75808e-05 DU -0.00431753 0.111831 DUDX 160.638 187.19 2592.82 PRESSURE: 817 19080.3 -13.9897 103.998 -33.8039 19340.9 61.0791 123.386 69.2691 19100.2 GPRESSURE: 817 -5127.21 -58.7973 17.7983 -95.7486 -4956 58.5406 33.6868 62.5673 -5019.92 ENERGY: 817 72.3331 214.4985 664.7889 7.4414 -182416.2284 18089.6913 22.2241 0.0000 0.0000 -163345.2511 0.0000 -163345.2511 -163345.2511 0.0000 19173.7870 -5034.3761 431909.7779 19173.7870 -5034.3761 LINE MINIMIZER REDUCING GRADIENT FROM 44157.6 TO 44.1576 PRESSURE: 818 19146.1 -4.08122 85.0185 -23.9567 19381.4 46.7212 105.512 55.4613 19143.5 GPRESSURE: 818 -5075.12 -49.95 -3.8484 -90.9859 -4935.62 40.7408 20.8619 47.7495 -4992.08 ENERGY: 818 83.1972 217.2976 664.9089 7.5348 -182492.5664 18128.7631 22.2987 0.0000 0.0000 -163368.5661 0.0000 -163368.5661 -163368.5661 0.0000 19223.6626 -5000.9439 431909.7779 19223.6626 -5000.9439 PRESSURE: 819 19205.5 3.82238 65.6446 -16.1164 19418.5 30.6534 87.2476 39.9469 19186 GPRESSURE: 819 -5030 -43.3782 -25.5249 -87.9132 -4919.13 22.3661 7.985 32.3727 -4964.34 ENERGY: 819 170.5729 243.8787 666.4884 9.6469 -182552.2887 18178.7383 22.4955 0.0000 0.0000 -163260.4681 0.0000 -163260.4681 -163260.4681 0.0000 19270.0101 -4971.1578 431909.7779 19270.0101 -4971.1578 LINE MINIMIZER BRACKET: DX 0.00199466 0.00199466 DU -23.315 108.098 DUDX -44157.6 20999.7 87529.5 PRESSURE: 820 19125.8 -7.06114 91.1602 -26.917 19368.8 51.5122 111.299 60.076 19129.7 GPRESSURE: 820 -5090.98 -52.5454 3.11393 -92.3429 -4941.68 46.5286 24.99 52.5521 -5000.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 71.3691 213.8014 664.7007 7.2851 -182469.7805 18115.1318 22.2614 0.0000 0.0000 -163375.2309 0.0000 -163375.2309 -163375.2309 0.0000 19208.0999 -5011.1991 431909.7779 19208.0999 -5011.1991 LINE MINIMIZER BRACKET: DX 0.00135395 0.000640704 DU -29.9798 6.66483 DUDX -44157.6 -82.1887 20999.7 PRESSURE: 821 19127.9 -6.74802 90.5545 -26.6063 19370.1 51.0464 110.728 59.6304 19131.2 GPRESSURE: 821 -5089.36 -52.2677 2.42157 -92.1935 -4941.05 45.9586 24.5818 52.0804 -5000.01 ENERGY: 821 72.1966 214.0402 664.7144 7.3007 -182472.1053 18116.4505 22.2646 0.0000 0.0000 -163375.1382 0.0000 -163375.1382 -163375.1382 0.0000 19209.6873 -5010.1415 431909.7779 19209.6873 -5010.1415 LINE MINIMIZER BRACKET: DX 0.00135395 6.40704e-05 DU -29.9798 0.0927435 DUDX -44157.6 -82.1887 2018.82 PRESSURE: 822 19126 -7.00464 91.0966 -26.8592 19368.9 51.4653 111.236 60.0304 19129.9 GPRESSURE: 822 -5090.82 -52.4941 3.03754 -92.3033 -4941.62 46.4725 24.9426 52.501 -5000.84 ENERGY: 822 71.4483 213.8242 664.7020 7.2866 -182470.0249 18115.2640 22.2617 0.0000 0.0000 -163375.2381 0.0000 -163375.2381 -163375.2381 0.0000 19208.2605 -5011.0909 431909.7779 19208.2605 -5011.0909 LINE MINIMIZER BRACKET: DX 6.40704e-06 5.76634e-05 DU -0.00716678 0.0999103 DUDX -82.1887 127.479 2018.82 PRESSURE: 823 19126 -7.01439 91.1044 -26.8725 19368.9 51.4737 111.243 60.0377 19129.9 GPRESSURE: 823 -5090.84 -52.5079 3.04802 -92.3134 -4941.63 46.4804 24.9467 52.5104 -5000.84 ENERGY: 823 71.4404 213.8219 664.7018 7.2865 -182470.0020 18115.2474 22.2617 0.0000 0.0000 -163375.2424 0.0000 -163375.2424 -163375.2424 0.0000 19208.2416 -5011.1041 431909.7779 19208.2416 -5011.1041 LINE MINIMIZER BRACKET: DX 5.76634e-06 6.40704e-07 DU -0.0114863 0.00431954 DUDX -82.1887 106.845 127.479 PRESSURE: 824 19126 -7.01829 91.1074 -26.8758 19368.9 51.4779 111.248 60.0443 19129.9 GPRESSURE: 824 -5090.85 -52.513 3.05447 -92.3113 -4941.63 46.484 24.9511 52.5155 -5000.84 ENERGY: 824 71.4332 213.8198 664.7017 7.2863 -182469.9622 18115.2385 22.2617 0.0000 0.0000 -163375.2209 0.0000 -163375.2209 -163375.2209 0.0000 19208.2332 -5011.1079 431909.7779 19208.2332 -5011.1079 LINE MINIMIZER BRACKET: DX 5.76634e-07 6.40704e-07 DU -0.0214819 0.00431954 DUDX 87.9542 106.845 127.479 PRESSURE: 825 19126 -7.01475 91.1045 -26.8723 19368.9 51.473 111.244 60.0377 19129.9 GPRESSURE: 825 -5090.84 -52.5082 3.04805 -92.3131 -4941.63 46.4797 24.9473 52.5105 -5000.84 ENERGY: 825 71.4404 213.8219 664.7018 7.2865 -182470.0027 18115.2472 22.2617 0.0000 0.0000 -163375.2432 0.0000 -163375.2432 -163375.2432 0.0000 19208.2418 -5011.1039 431909.7779 19208.2418 -5011.1039 LINE MINIMIZER REDUCING GRADIENT FROM 38912.8 TO 38.9128 PRESSURE: 826 19134.3 -11.9901 84.2951 -31.873 19401.2 54.8545 105.523 64.2309 19132.3 GPRESSURE: 826 -5092.43 -62.2575 -5.34318 -90.1659 -4925.63 46.6088 24.0902 61.5716 -5015.2 ENERGY: 826 93.6978 224.5853 665.2762 8.0461 -182552.8180 18160.2160 22.3735 0.0000 0.0000 -163378.6230 0.0000 -163378.6230 -163378.6230 0.0000 19222.6385 -5011.0866 431909.7779 19222.6385 -5011.0866 PRESSURE: 827 19131.1 -18.3429 75.6734 -38.2561 19426.8 54.8398 97.9917 65.0277 19129.9 GPRESSURE: 827 -5105.56 -74.0564 -14.7807 -89.3061 -4917.53 43.9573 21.9229 67.8038 -5034.02 ENERGY: 827 227.9383 267.0610 667.3653 11.4429 -182617.5088 18217.2968 22.6272 0.0000 0.0000 -163203.7773 0.0000 -163203.7773 -163203.7773 0.0000 19229.2337 -5019.0370 431909.7779 19229.2337 -5019.0370 LINE MINIMIZER BRACKET: DX 0.00234549 0.00234549 DU -3.37972 174.846 DUDX -38912.8 36290.9 113001 PRESSURE: 828 19131.9 -9.41275 87.8082 -29.2818 19386.7 53.6349 108.515 62.6206 19131.9 GPRESSURE: 828 -5090.03 -57.2892 -1.1699 -91.0287 -4932.18 46.8872 24.6813 57.5201 -5007.54 ENERGY: 828 69.0208 215.4557 664.8033 7.3551 -182515.1200 18137.2520 22.3021 0.0000 0.0000 -163398.9311 0.0000 -163398.9311 -163398.9311 0.0000 19216.8460 -5009.9160 431909.7779 19216.8460 -5009.9160 LINE MINIMIZER BRACKET: DX 0.00121753 0.00112796 DU -23.6878 20.3081 DUDX -38912.8 -64.7181 36290.9 PRESSURE: 829 19132.3 -9.64975 87.4752 -29.5192 19388.2 53.7841 108.233 62.8091 19132 GPRESSURE: 829 -5090.15 -57.755 -1.57669 -90.9214 -4931.46 46.877 24.6306 57.9442 -5008.24 ENERGY: 829 70.3229 216.0386 664.8343 7.3970 -182519.0892 18139.4288 22.3077 0.0000 0.0000 -163398.7598 0.0000 -163398.7598 -163398.7598 0.0000 19217.5048 -5009.9508 431909.7779 19217.5048 -5009.9508 LINE MINIMIZER BRACKET: DX 0.00121753 0.000112796 DU -23.6878 0.171236 DUDX -38912.8 -64.7181 3554.36 PRESSURE: 830 19132 -9.43577 87.7689 -29.3036 19386.8 53.6381 108.481 62.6294 19131.9 GPRESSURE: 830 -5090.05 -57.3332 -1.21698 -91.0122 -4932.12 46.8728 24.6649 57.5551 -5007.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 69.1394 215.5107 664.8062 7.3590 -182515.5245 18137.4660 22.3026 0.0000 0.0000 -163398.9406 0.0000 -163398.9406 -163398.9406 0.0000 19216.9075 -5009.9243 431909.7779 19216.9075 -5009.9243 LINE MINIMIZER BRACKET: DX 1.12796e-05 0.000101516 DU -0.00955985 0.180795 DUDX -64.7181 297.202 3554.36 PRESSURE: 831 19132 -9.43629 87.7709 -29.3067 19386.8 53.6376 108.482 62.6294 19131.9 GPRESSURE: 831 -5090.04 -57.3294 -1.21884 -91.0223 -4932.12 46.8722 24.6677 57.5489 -5007.6 ENERGY: 831 69.1238 215.5035 664.8059 7.3585 -182515.4723 18137.4410 22.3025 0.0000 0.0000 -163398.9371 0.0000 -163398.9371 -163398.9371 0.0000 19216.9026 -5009.9218 431909.7779 19216.9026 -5009.9218 LINE MINIMIZER BRACKET: DX 1.46424e-06 0.000101516 DU -0.00355133 0.180795 DUDX 250.039 297.202 3554.36 PRESSURE: 832 19132 -9.43597 87.7685 -29.303 19386.8 53.6381 108.481 62.6289 19131.9 GPRESSURE: 832 -5090.05 -57.3334 -1.21727 -91.0115 -4932.12 46.8727 24.6648 57.5547 -5007.6 ENERGY: 832 69.1394 215.5107 664.8062 7.3590 -182515.5264 18137.4662 22.3026 0.0000 0.0000 -163398.9422 0.0000 -163398.9422 -163398.9422 0.0000 19216.9074 -5009.9244 431909.7779 19216.9074 -5009.9244 LINE MINIMIZER REDUCING GRADIENT FROM 35444 TO 35.444 PRESSURE: 833 19150.5 1.08398 77.65 -18.7569 19403.8 34.6667 99.332 44.3545 19159.8 GPRESSURE: 833 -5081.85 -49.921 -23.0944 -71.6069 -4923.71 27.666 14.8147 46.8309 -4995.32 ENERGY: 833 91.3244 219.1531 665.2926 8.1801 -182595.0891 18178.6510 22.3040 0.0000 0.0000 -163410.1840 0.0000 -163410.1840 -163410.1840 0.0000 19238.0344 -5000.2947 431909.7779 19238.0344 -5000.2947 PRESSURE: 834 19160.2 9.98701 70.325 -9.82441 19415 14.1953 92.9737 24.5816 19185.6 GPRESSURE: 834 -5082.29 -44.5886 -41.7775 -53.6454 -4921.15 7.24155 8.0935 34.8314 -4984.4 ENERGY: 834 209.7348 248.8237 667.3037 11.4523 -182657.0647 18231.2006 22.4243 0.0000 0.0000 -163266.1254 0.0000 -163266.1254 -163266.1254 0.0000 19253.5695 -4995.9444 431909.7779 19253.5695 -4995.9444 LINE MINIMIZER BRACKET: DX 0.00247727 0.00247727 DU -11.2418 144.059 DUDX -35444 26592.6 89865.4 PRESSURE: 835 19143.8 -3.19284 81.6128 -23.046 19397.3 42.9531 102.877 52.343 19148.3 GPRESSURE: 835 -5084.16 -52.8017 -14.1578 -79.7067 -4926.47 36.0061 18.6219 51.5379 -5000.26 ENERGY: 835 70.0930 214.4055 664.8936 7.5295 -182563.2041 18159.8086 22.2889 0.0000 0.0000 -163424.1849 0.0000 -163424.1849 -163424.1849 0.0000 19229.7915 -5003.6298 431909.7779 19229.7915 -5003.6298 LINE MINIMIZER BRACKET: DX 0.00141919 0.00105808 DU -25.2427 14.0009 DUDX -35444 -62.8368 26592.6 PRESSURE: 836 19144.5 -2.7456 81.2053 -22.6011 19398 42.1427 102.511 51.5616 19149.4 GPRESSURE: 836 -5083.84 -52.4901 -15.0687 -78.8787 -4926.14 35.1918 18.2248 51.0821 -4999.74 ENERGY: 836 71.4266 214.6661 664.9206 7.5744 -182566.5057 18161.6038 22.2894 0.0000 0.0000 -163424.0247 0.0000 -163424.0247 -163424.0247 0.0000 19230.6722 -5003.2400 431909.7779 19230.6722 -5003.2400 LINE MINIMIZER BRACKET: DX 0.00141919 0.000105808 DU -25.2427 0.160275 DUDX -35444 -62.8368 2591.51 PRESSURE: 837 19143.9 -3.14284 81.5764 -22.9952 19397.4 42.8703 102.845 52.2653 19148.4 GPRESSURE: 837 -5084.12 -52.7658 -14.2495 -79.6147 -4926.45 35.9284 18.5897 51.4916 -5000.21 ENERGY: 837 70.2185 214.4294 664.8962 7.5338 -182563.5406 18159.9853 22.2889 0.0000 0.0000 -163424.1885 0.0000 -163424.1885 -163424.1885 0.0000 19229.8781 -5003.5924 431909.7779 19229.8781 -5003.5924 LINE MINIMIZER BRACKET: DX 1.05808e-05 9.52268e-05 DU -0.00359965 0.163874 DUDX -62.8368 202.396 2591.51 PRESSURE: 838 19143.9 -3.1507 81.5811 -23.0019 19397.4 42.8824 102.85 52.2749 19148.3 GPRESSURE: 838 -5084.13 -52.7702 -14.2341 -79.627 -4926.46 35.9401 18.5924 51.4965 -5000.21 ENERGY: 838 70.1949 214.4249 664.8957 7.5330 -182563.4859 18159.9540 22.2889 0.0000 0.0000 -163424.1945 0.0000 -163424.1945 -163424.1945 0.0000 19229.8616 -5003.5993 431909.7779 19229.8616 -5003.5993 LINE MINIMIZER BRACKET: DX 8.6074e-06 1.97336e-06 DU -0.00954012 0.00594046 DUDX -62.8368 152.802 202.396 PRESSURE: 839 19143.8 -3.15576 81.581 -23.0092 19397.4 42.8935 102.85 52.2876 19148.3 GPRESSURE: 839 -5084.13 -52.7726 -14.2314 -79.6403 -4926.45 35.9515 18.5901 51.5038 -5000.23 ENERGY: 839 70.1847 214.4230 664.8955 7.5326 -182563.4506 18159.9389 22.2889 0.0000 0.0000 -163424.1870 0.0000 -163424.1870 -163424.1870 0.0000 19229.8554 -5003.6010 431909.7779 19229.8554 -5003.6010 LINE MINIMIZER BRACKET: DX 8.6074e-07 1.97336e-06 DU -0.0074864 0.00594046 DUDX 131.399 152.802 202.396 PRESSURE: 840 19143.9 -3.15082 81.5798 -23.0033 19397.4 42.8836 102.847 52.2745 19148.4 GPRESSURE: 840 -5084.13 -52.7703 -14.2353 -79.6284 -4926.46 35.9413 18.5899 51.4961 -5000.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 70.1949 214.4249 664.8957 7.5330 -182563.4821 18159.9538 22.2889 0.0000 0.0000 -163424.1908 0.0000 -163424.1908 -163424.1908 0.0000 19229.8623 -5003.5986 431909.7779 19229.8623 -5003.5986 LINE MINIMIZER REDUCING GRADIENT FROM 44939.7 TO 44.9397 PRESSURE: 841 19182.7 -23.745 94.9793 -43.6286 19416.4 51.6547 116.954 61.4794 19194.2 GPRESSURE: 841 -5054.25 -72.8746 0.807245 -107.48 -4908.13 47.201 32.3552 71.6469 -4959.24 ENERGY: 841 89.0069 216.8994 665.0560 7.3446 -182637.7956 18198.2235 22.3058 0.0000 0.0000 -163438.9595 0.0000 -163438.9595 -163438.9595 0.0000 19264.4381 -4973.8754 431909.7779 19264.4381 -4973.8754 PRESSURE: 842 19213 -44.2438 109.907 -64.1607 19430.3 58.5924 132.586 68.8479 19240.4 GPRESSURE: 842 -5031.8 -93.4683 18.0671 -135.258 -4894.31 57.0651 48.035 90.4494 -4916.39 ENERGY: 842 197.5437 241.7334 665.9108 8.2093 -182695.1168 18247.5600 22.4226 0.0000 0.0000 -163311.7370 0.0000 -163311.7370 -163311.7370 0.0000 19294.5459 -4947.4982 431909.7779 19294.5459 -4947.4982 LINE MINIMIZER BRACKET: DX 0.00189093 0.00189093 DU -14.7686 127.222 DUDX -44939.7 29498 105191 PRESSURE: 843 19168.4 -15.5918 89.5022 -35.4618 19409.6 48.4025 111.199 58.0544 19176.1 GPRESSURE: 843 -5065.07 -64.8441 -5.40991 -96.4449 -4914.76 42.9309 26.6818 63.8234 -4975.55 ENERGY: 843 70.8363 213.2463 664.9086 7.2933 -182610.3825 18181.8794 22.2872 0.0000 0.0000 -163449.9314 0.0000 -163449.9314 -163449.9314 0.0000 19251.3827 -4985.1278 431909.7779 19251.3827 -4985.1278 LINE MINIMIZER BRACKET: DX 0.00114339 0.000747535 DU -25.7406 10.972 DUDX -44939.7 -79.5607 29498 PRESSURE: 844 19169.9 -16.4036 90.0362 -36.2758 19410.3 48.7357 111.76 58.4068 19177.9 GPRESSURE: 844 -5063.95 -65.6366 -4.80752 -97.5473 -4914.07 43.3618 27.2289 64.6123 -4973.94 ENERGY: 844 72.0219 213.4541 664.9184 7.2910 -182613.2769 18183.4430 22.2883 0.0000 0.0000 -163449.8601 0.0000 -163449.8601 -163449.8601 0.0000 19252.7135 -4983.9858 431909.7779 19252.7135 -4983.9858 LINE MINIMIZER BRACKET: DX 0.00114339 7.47535e-05 DU -25.7406 0.0713697 DUDX -44939.7 -79.5607 2868.15 PRESSURE: 845 19168.6 -15.6674 89.5511 -35.5386 19409.7 48.4363 111.248 58.0893 19176.3 GPRESSURE: 845 -5064.94 -64.9175 -5.35453 -96.5537 -4914.7 42.9722 26.7273 63.9002 -4975.41 ENERGY: 845 70.9485 213.2655 664.9096 7.2930 -182610.6949 18182.0383 22.2873 0.0000 0.0000 -163449.9527 0.0000 -163449.9527 -163449.9527 0.0000 19251.5116 -4985.0177 431909.7779 19251.5116 -4985.0177 LINE MINIMIZER BRACKET: DX 7.47535e-06 6.72782e-05 DU -0.0212266 0.0925964 DUDX -79.5607 214.986 2868.15 PRESSURE: 846 19168.6 -15.6659 89.5527 -35.5376 19409.7 48.4281 111.252 58.0839 19176.3 GPRESSURE: 846 -5064.96 -64.918 -5.35195 -96.5489 -4914.71 42.9632 26.7344 63.8907 -4975.42 ENERGY: 846 70.9372 213.2636 664.9095 7.2930 -182610.6628 18182.0231 22.2873 0.0000 0.0000 -163449.9491 0.0000 -163449.9491 -163449.9491 0.0000 19251.5010 -4985.0264 431909.7779 19251.5010 -4985.0264 LINE MINIMIZER BRACKET: DX 7.47535e-07 6.72782e-05 DU -0.00353178 0.0925964 DUDX 185.635 214.986 2868.15 PRESSURE: 847 19168.6 -15.6681 89.5508 -35.5382 19409.7 48.4365 111.249 58.0892 19176.3 GPRESSURE: 847 -5064.94 -64.9182 -5.35486 -96.5533 -4914.7 42.9724 26.7278 63.9001 -4975.41 ENERGY: 847 70.9485 213.2655 664.9096 7.2930 -182610.6932 18182.0386 22.2873 0.0000 0.0000 -163449.9507 0.0000 -163449.9507 -163449.9507 0.0000 19251.5111 -4985.0182 431909.7779 19251.5111 -4985.0182 LINE MINIMIZER REDUCING GRADIENT FROM 44444.6 TO 44.4446 PRESSURE: 848 19183.6 -2.6582 80.3267 -22.5973 19413.1 31.8964 102.646 41.9297 19173.2 GPRESSURE: 848 -5056.81 -48.5751 -16.8217 -84.7417 -4918.41 21.6999 17.4732 43.3241 -4986.19 ENERGY: 848 76.9909 214.2603 665.0858 7.1279 -182688.4156 18223.5204 22.3621 0.0000 0.0000 -163479.0682 0.0000 -163479.0682 -163479.0682 0.0000 19256.6082 -4987.1366 431909.7779 19256.6082 -4987.1366 PRESSURE: 849 19197 9.81676 71.2909 -10.1909 19414.6 13.7402 94.2289 24.1501 19169.7 GPRESSURE: 849 -5049.49 -32.9131 -27.6213 -73.2399 -4924.29 -0.714265 8.57219 21.571 -4996.28 ENERGY: 849 141.7274 234.1141 666.5298 9.3105 -182749.6742 18275.6455 22.5381 0.0000 0.0000 -163399.8087 0.0000 -163399.8087 -163399.8087 0.0000 19260.4438 -4990.0183 431909.7779 19260.4438 -4990.0183 LINE MINIMIZER BRACKET: DX 0.00185789 0.00185789 DU -29.1175 79.2595 DUDX -44444.6 13252.9 72303.5 PRESSURE: 850 19180.3 -5.58556 82.4364 -25.5109 19412.5 35.8395 104.613 45.7856 19174 GPRESSURE: 850 -5058.54 -52.25 -14.2482 -87.4165 -4917.31 26.6978 19.5738 48.1428 -4983.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 70.4342 212.3607 664.9325 6.9584 -182672.0755 18213.1518 22.3360 0.0000 0.0000 -163481.9018 0.0000 -163481.9018 -163481.9018 0.0000 19255.5944 -4986.5300 431909.7779 19255.5944 -4986.5300 LINE MINIMIZER BRACKET: DX 0.00143227 0.000425621 DU -31.9511 2.83355 DUDX -44444.6 -88.9304 13252.9 PRESSURE: 851 19180.6 -5.29427 82.2256 -25.2194 19412.5 35.4442 104.417 45.4022 19173.9 GPRESSURE: 851 -5058.36 -51.8856 -14.5032 -87.149 -4917.43 26.1956 19.3633 47.6614 -4983.97 ENERGY: 851 70.9513 212.5060 664.9448 6.9698 -182673.7465 18214.1619 22.3384 0.0000 0.0000 -163481.8744 0.0000 -163481.8744 -163481.8744 0.0000 19255.7029 -4986.5867 431909.7779 19255.7029 -4986.5867 LINE MINIMIZER BRACKET: DX 0.00143227 4.25621e-05 DU -31.9511 0.0274235 DUDX -44444.6 -88.9304 1240.93 PRESSURE: 852 19180.4 -5.55145 82.414 -25.4761 19412.5 35.8008 104.593 45.748 19174 GPRESSURE: 852 -5058.52 -52.213 -14.2744 -87.3848 -4917.32 26.6462 19.5529 48.0908 -4983.74 ENERGY: 852 70.4846 212.3748 664.9337 6.9595 -182672.1952 18213.2564 22.3363 0.0000 0.0000 -163481.8500 0.0000 -163481.8500 -163481.8500 0.0000 19255.6189 -4986.5240 431909.7779 19255.6189 -4986.5240 LINE MINIMIZER BRACKET: DX 0.00143227 4.25621e-06 DU -31.9511 0.0517638 DUDX -44444.6 -88.9304 43.9716 LINE MINIMIZER REDUCING GRADIENT FROM 37420.2 TO 37.4202 PRESSURE: 853 19215.4 -25.085 84.7316 -44.9014 19468.2 40.8574 107.716 51.39 19203 GPRESSURE: 853 -5043.05 -79.5138 -9.39442 -102.842 -4867.81 38.6917 25.836 48.9966 -4971.48 ENERGY: 853 89.4990 220.9384 665.1457 7.8394 -182746.8101 18250.8146 22.3619 0.0000 0.0000 -163490.2112 0.0000 -163490.2112 -163490.2112 0.0000 19295.5276 -4960.7826 431909.7779 19295.5276 -4960.7826 PRESSURE: 854 19241.2 -43.1129 86.0723 -62.8214 19520.6 43.4497 109.869 54.5644 19226.4 GPRESSURE: 854 -5035.98 -105.681 -4.75871 -116.619 -4822.73 48.8037 31.5544 47.7937 -4964.06 ENERGY: 854 199.7485 257.0401 666.0837 10.0634 -182805.0712 18298.2506 22.5021 0.0000 0.0000 -163351.3828 0.0000 -163351.3828 -163351.3828 0.0000 19329.4203 -4940.9246 431909.7779 19329.4203 -4940.9246 LINE MINIMIZER BRACKET: DX 0.00217338 0.00217338 DU -8.36115 138.828 DUDX -37420.2 29868.9 97942.1 PRESSURE: 855 19201.1 -16.621 83.8246 -36.486 19444 38.9134 106.451 49.1867 19190.9 GPRESSURE: 855 -5048.77 -67.5497 -11.5342 -96.1968 -4889.09 33.5951 23.1183 48.8453 -4976.22 ENERGY: 855 69.7949 213.7466 664.9618 7.2833 -182715.7495 18233.0569 22.3364 0.0000 0.0000 -163504.5696 0.0000 -163504.5696 -163504.5696 0.0000 19278.6720 -4971.3624 431909.7779 19278.6720 -4971.3624 LINE MINIMIZER BRACKET: DX 0.00121068 0.000962696 DU -22.7196 14.3584 DUDX -37420.2 -36.2853 29868.9 LINE MINIMIZER REDUCING GRADIENT FROM 36678.6 TO 36.6786 PRESSURE: 856 19237.5 2.14085 71.8089 -17.7276 19473.5 24.1205 95.4278 35.2122 19245.8 GPRESSURE: 856 -5035.22 -46.6469 -22.9704 -79.5692 -4877.29 24.4203 12.3601 41.3659 -4935.33 ENERGY: 856 89.9137 215.4220 665.6730 8.3188 -182791.0264 18270.8262 22.3985 0.0000 0.0000 -163518.4740 0.0000 -163518.4740 -163518.4740 0.0000 19318.9173 -4949.2787 431909.7779 19318.9173 -4949.2787 PRESSURE: 857 19266.3 21.7498 61.5583 1.87512 19498 8.35787 86.1657 20.2687 19298.6 GPRESSURE: 857 -5028.77 -25.0405 -32.5286 -61.7023 -4871.03 14.4059 3.22724 32.89 -4895.14 ENERGY: 857 190.4756 241.7114 667.4984 11.6882 -182849.7225 18318.2123 22.5712 0.0000 0.0000 -163397.5655 0.0000 -163397.5655 -163397.5655 0.0000 19354.3209 -4931.6450 431909.7779 19354.3209 -4931.6450 LINE MINIMIZER BRACKET: DX 0.0022 0.0022 DU -13.9044 120.909 DUDX -36678.6 24141 85939.8 PRESSURE: 858 19224 -5.38834 76.3559 -25.255 19462.4 30.0889 99.5824 40.8587 19224.3 GPRESSURE: 858 -5039.64 -55.0169 -18.6755 -86.2983 -4881.25 28.1414 16.4229 44.4336 -4951.39 ENERGY: 858 72.2697 211.8656 665.2547 7.6302 -182763.1875 18254.8022 22.3607 0.0000 0.0000 -163529.0044 0.0000 -163529.0044 -163529.0044 0.0000 19303.6009 -4957.4257 431909.7779 19303.6009 -4957.4257 LINE MINIMIZER BRACKET: DX 0.00132823 0.000871769 DU -24.4348 10.5304 DUDX -36678.6 -77.7609 24141 PRESSURE: 859 19225.4 -4.65317 75.8816 -24.5218 19463.6 29.4989 99.1476 40.3001 19226.5 GPRESSURE: 859 -5039.14 -54.1994 -19.1301 -85.646 -4880.8 27.7762 15.9989 44.1309 -4949.77 ENERGY: 859 73.4640 212.0488 665.2885 7.6826 -182766.0731 18256.3387 22.3637 0.0000 0.0000 -163528.8868 0.0000 -163528.8868 -163528.8868 0.0000 19305.1739 -4956.5721 431909.7779 19305.1739 -4956.5721 LINE MINIMIZER BRACKET: DX 0.00132823 8.71769e-05 DU -24.4348 0.117582 DUDX -36678.6 -77.7609 2336.19 PRESSURE: 860 19224.2 -5.31582 76.3117 -25.1835 19462.5 30.0385 99.5411 40.8096 19224.6 GPRESSURE: 860 -5039.59 -54.9362 -18.72 -86.2333 -4881.2 28.1118 16.3844 44.4063 -4951.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 72.3835 211.8822 665.2580 7.6353 -182763.4745 18254.9560 22.3610 0.0000 0.0000 -163528.9985 0.0000 -163528.9985 -163528.9985 0.0000 19303.7641 -4957.3368 431909.7779 19303.7641 -4957.3368 LINE MINIMIZER BRACKET: DX 0.00132823 8.71769e-06 DU -24.4348 0.00588952 DUDX -36678.6 -77.7609 163.449 PRESSURE: 861 19224.1 -5.38812 76.3507 -25.2548 19462.5 30.0845 99.5778 40.8531 19224.4 GPRESSURE: 861 -5039.63 -55.0197 -18.6822 -86.2997 -4881.24 28.1424 16.4221 44.4313 -4951.37 ENERGY: 861 72.2811 211.8672 665.2550 7.6307 -182763.1891 18254.8196 22.3607 0.0000 0.0000 -163528.9747 0.0000 -163528.9747 -163528.9747 0.0000 19303.6238 -4957.4114 431909.7779 19303.6238 -4957.4114 LINE MINIMIZER BRACKET: DX 0.00132823 8.71769e-07 DU -24.4348 0.0296491 DUDX -36678.6 -77.7609 -53.7354 PRESSURE: 862 19224 -5.3883 76.3555 -25.2558 19462.4 30.0892 99.5808 40.8571 19224.3 GPRESSURE: 862 -5039.64 -55.0166 -18.6761 -86.2993 -4881.25 28.1419 16.4212 44.4316 -4951.39 ENERGY: 862 72.2697 211.8656 665.2547 7.6302 -182763.1813 18254.8023 22.3607 0.0000 0.0000 -163528.9981 0.0000 -163528.9981 -163528.9981 0.0000 19303.6007 -4957.4260 431909.7779 19303.6007 -4957.4260 LINE MINIMIZER REDUCING GRADIENT FROM 42258.5 TO 42.2585 PRESSURE: 863 19276.8 -14.9389 77.3414 -34.9009 19484.8 29.0789 101.262 40.4933 19228.4 GPRESSURE: 863 -4995.93 -72.9177 -9.73869 -99.9552 -4871.82 29.552 17.028 48.9046 -4958.71 ENERGY: 863 81.1405 216.2768 665.3291 8.0266 -182839.2593 18293.2835 22.4858 0.0000 0.0000 -163552.7170 0.0000 -163552.7170 -163552.7170 0.0000 19329.9818 -4942.1540 431909.7779 19329.9818 -4942.1540 PRESSURE: 864 19325.2 -23.7678 81.1511 -43.8232 19505.3 27.2976 105.768 39.3555 19231.7 GPRESSURE: 864 -4955.1 -90.4693 2.17184 -112.575 -4863.42 30.3227 20.4017 52.6603 -4965.22 ENERGY: 864 158.9266 238.3642 666.0779 10.0440 -182897.9389 18341.9501 22.7061 0.0000 0.0000 -163459.8700 0.0000 -163459.8700 -163459.8700 0.0000 19354.0762 -4927.9106 431909.7779 19354.0762 -4927.9106 LINE MINIMIZER BRACKET: DX 0.00192067 0.00192067 DU -23.7189 92.847 DUDX -42258.5 17758.7 79127.5 PRESSURE: 865 19261.7 -12.2046 76.7854 -32.1402 19478.4 29.461 100.504 40.6861 19227.3 GPRESSURE: 865 -5008.45 -67.6848 -12.6705 -96.0327 -4874.41 29.2044 16.5911 47.6668 -4956.58 ENERGY: 865 71.3865 213.1203 665.2366 7.7416 -182818.6291 18280.9630 22.4390 0.0000 0.0000 -163557.7420 0.0000 -163557.7420 -163557.7420 0.0000 19322.4995 -4946.4802 431909.7779 19322.4995 -4946.4802 LINE MINIMIZER BRACKET: DX 0.00135423 0.000566437 DU -28.7439 5.02504 DUDX -42258.5 -81.7031 17758.7 PRESSURE: 866 19263.2 -12.4941 76.8304 -32.4306 19479.1 29.4229 100.568 40.665 19227.4 GPRESSURE: 866 -5007.2 -68.2201 -12.3918 -96.4418 -4874.16 29.2376 16.6299 47.7913 -4956.8 ENERGY: 866 72.0925 213.3663 665.2432 7.7638 -182820.7861 18282.1547 22.4433 0.0000 0.0000 -163557.7222 0.0000 -163557.7222 -163557.7222 0.0000 19323.2469 -4946.0542 431909.7779 19323.2469 -4946.0542 LINE MINIMIZER BRACKET: DX 0.00135423 5.66437e-05 DU -28.7439 0.019826 DUDX -42258.5 -81.7031 1696.17 PRESSURE: 867 19261.9 -12.2497 76.7897 -32.1848 19478.5 29.4648 100.506 40.6891 19227.4 GPRESSURE: 867 -5008.32 -67.7554 -12.6412 -96.093 -4874.38 29.214 16.5925 47.6847 -4956.6 ENERGY: 867 71.4544 213.1442 665.2372 7.7438 -182818.8329 18281.0849 22.4395 0.0000 0.0000 -163557.7289 0.0000 -163557.7289 -163557.7289 0.0000 19322.5773 -4946.4347 431909.7779 19322.5773 -4946.4347 LINE MINIMIZER BRACKET: DX 0.00135423 5.66437e-06 DU -28.7439 0.0130878 DUDX -42258.5 -81.7031 96.2792 PRESSURE: 868 19261.7 -12.2092 76.7841 -32.1448 19478.4 29.463 100.501 40.6862 19227.3 GPRESSURE: 868 -5008.43 -67.6914 -12.6669 -96.0373 -4874.41 29.206 16.5887 47.6729 -4956.59 ENERGY: 868 71.3932 213.1227 665.2366 7.7418 -182818.6643 18280.9764 22.4391 0.0000 0.0000 -163557.7544 0.0000 -163557.7544 -163557.7544 0.0000 19322.5042 -4946.4795 431909.7779 19322.5042 -4946.4795 LINE MINIMIZER BRACKET: DX 5.66437e-07 5.09794e-06 DU -0.012336 0.0254238 DUDX -81.7031 -63.8619 96.2792 PRESSURE: 869 19261.7 -12.215 76.7861 -32.1487 19478.5 29.4629 100.505 40.6866 19227.3 GPRESSURE: 869 -5008.43 -67.6964 -12.664 -96.0424 -4874.41 29.2083 16.5909 47.6728 -4956.58 ENERGY: 869 71.3993 213.1248 665.2367 7.7420 -182818.6687 18280.9854 22.4391 0.0000 0.0000 -163557.7413 0.0000 -163557.7413 -163557.7413 0.0000 19322.5120 -4946.4737 431909.7779 19322.5120 -4946.4737 LINE MINIMIZER BRACKET: DX 5.66437e-07 5.09794e-07 DU -0.012336 0.0130846 DUDX -81.7031 -63.8619 -48.039 PRESSURE: 870 19261.7 -12.2106 76.7844 -32.1449 19478.4 29.4626 100.502 40.6845 19227.3 GPRESSURE: 870 -5008.43 -67.6929 -12.6667 -96.0374 -4874.41 29.2055 16.5893 47.6712 -4956.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 71.3932 213.1227 665.2366 7.7418 -182818.6568 18280.9766 22.4391 0.0000 0.0000 -163557.7467 0.0000 -163557.7467 -163557.7467 0.0000 19322.5044 -4946.4794 431909.7779 19322.5044 -4946.4794 LINE MINIMIZER REDUCING GRADIENT FROM 45637.5 TO 45.6375 PRESSURE: 871 19261.3 2.91899 82.1253 -17.0467 19511.5 19.4185 106.249 30.888 19236.7 GPRESSURE: 871 -5014.1 -54.0282 -3.1489 -72.7891 -4851.03 20.7938 20.6066 29.8046 -4955 ENERGY: 871 74.9233 219.3851 664.8720 7.3967 -182891.5894 18320.9826 22.4309 0.0000 0.0000 -163581.5988 0.0000 -163581.5988 -163581.5988 0.0000 19336.5073 -4940.0433 431909.7779 19336.5073 -4940.0433 PRESSURE: 872 19257.2 18.7497 89.0952 -1.24897 19543.3 8.78352 113.627 20.5009 19246 GPRESSURE: 872 -5022.57 -39.8561 7.83444 -48.4367 -4828.36 12.0342 25.9909 11.3955 -4951.77 ENERGY: 872 143.2420 244.5348 665.1988 8.4575 -182946.9051 18371.5472 22.5145 0.0000 0.0000 -163491.4103 0.0000 -163491.4103 -163491.4103 0.0000 19348.8090 -4934.2332 431909.7779 19348.8090 -4934.2332 LINE MINIMIZER BRACKET: DX 0.00175516 0.00175516 DU -23.8521 90.1885 DUDX -45637.5 18670.9 84460.4 PRESSURE: 873 19261.8 -1.53295 80.4101 -21.4892 19502.2 22.3851 104.417 33.7847 19234.1 GPRESSURE: 873 -5012.1 -58.035 -6.06843 -79.6279 -4857.64 23.2581 19.3065 35.0419 -4955.54 ENERGY: 873 67.2269 215.6402 664.9060 7.3535 -182872.2704 18308.4101 22.4238 0.0000 0.0000 -163586.3100 0.0000 -163586.3100 -163586.3100 0.0000 19332.6986 -4941.7615 431909.7779 19332.6986 -4941.7615 LINE MINIMIZER BRACKET: DX 0.00124726 0.000507901 DU -28.5633 4.71119 DUDX -45637.5 -88.3975 18670.9 PRESSURE: 874 19261.8 -1.08186 80.5725 -21.0401 19503.1 22.0924 104.59 33.4989 19234.3 GPRESSURE: 874 -5012.26 -57.6293 -5.78346 -78.9384 -4856.98 23.0136 19.4284 34.5264 -4955.49 ENERGY: 874 67.7521 215.9435 664.9000 7.3525 -182874.2359 18309.6311 22.4242 0.0000 0.0000 -163586.2325 0.0000 -163586.2325 -163586.2325 0.0000 19333.0994 -4941.5742 431909.7779 19333.0994 -4941.5742 LINE MINIMIZER BRACKET: DX 0.00124726 5.07901e-05 DU -28.5633 0.07748 DUDX -45637.5 -88.3975 1781.18 PRESSURE: 875 19261.8 -1.47897 80.424 -21.4359 19502.3 22.3619 104.429 33.7619 19234.1 GPRESSURE: 875 -5012.12 -57.9869 -6.03996 -79.551 -4857.58 23.2373 19.3112 34.9982 -4955.54 ENERGY: 875 67.2770 215.6698 664.9053 7.3534 -182872.4733 18308.5268 22.4238 0.0000 0.0000 -163586.3172 0.0000 -163586.3172 -163586.3172 0.0000 19332.7324 -4941.7496 431909.7779 19332.7324 -4941.7496 LINE MINIMIZER BRACKET: DX 5.07901e-06 4.57111e-05 DU -0.00723188 0.0847118 DUDX -88.3975 98.6172 1781.18 PRESSURE: 876 19261.8 -1.48222 80.4225 -21.4389 19502.2 22.3615 104.428 33.7621 19234.1 GPRESSURE: 876 -5012.12 -57.9879 -6.04187 -79.5544 -4857.59 23.2364 19.3113 34.9986 -4955.56 ENERGY: 876 67.2719 215.6668 664.9054 7.3534 -182872.4636 18308.5145 22.4238 0.0000 0.0000 -163586.3277 0.0000 -163586.3277 -163586.3277 0.0000 19332.7243 -4941.7556 431909.7779 19332.7243 -4941.7556 LINE MINIMIZER BRACKET: DX 4.57111e-06 5.07901e-07 DU -0.0177631 0.0105312 DUDX -88.3975 79.7823 98.6172 PRESSURE: 877 19261.8 -1.48599 80.425 -21.4435 19502.2 22.3607 104.432 33.7612 19234.1 GPRESSURE: 877 -5012.12 -57.9914 -6.04184 -79.5609 -4857.6 23.2357 19.3167 35.0001 -4955.57 ENERGY: 877 67.2674 215.6642 664.9055 7.3534 -182872.4695 18308.5029 22.4238 0.0000 0.0000 -163586.3524 0.0000 -163586.3524 -163586.3524 0.0000 19332.7149 -4941.7634 431909.7779 19332.7149 -4941.7634 LINE MINIMIZER BRACKET: DX 4.114e-06 4.57111e-07 DU -0.0424011 0.0246381 DUDX -88.3975 63.0287 79.7823 PRESSURE: 878 19261.8 -1.4957 80.416 -21.4528 19502.2 22.3676 104.424 33.7688 19234.1 GPRESSURE: 878 -5012.13 -58.0004 -6.04946 -79.5735 -4857.61 23.2404 19.3119 35.0116 -4955.58 ENERGY: 878 67.2633 215.6618 664.9055 7.3534 -182872.4719 18308.4903 22.4238 0.0000 0.0000 -163586.3738 0.0000 -163586.3738 -163586.3738 0.0000 19332.7045 -4941.7722 431909.7779 19332.7045 -4941.7722 LINE MINIMIZER BRACKET: DX 3.7026e-06 4.114e-07 DU -0.0637985 0.0213973 DUDX -88.3975 47.8408 63.0287 PRESSURE: 879 19261.8 -1.50358 80.4177 -21.4601 19502.2 22.3705 104.424 33.7702 19234.1 GPRESSURE: 879 -5012.12 -58.0086 -6.05117 -79.583 -4857.61 23.244 19.3094 35.0137 -4955.57 ENERGY: 879 67.2597 215.6596 664.9056 7.3534 -182872.4544 18308.4847 22.4238 0.0000 0.0000 -163586.3676 0.0000 -163586.3676 -163586.3676 0.0000 19332.7053 -4941.7697 431909.7779 19332.7053 -4941.7697 LINE MINIMIZER BRACKET: DX 3.7026e-07 4.114e-07 DU -0.00615811 0.0213973 DUDX 34.1901 47.8408 63.0287 PRESSURE: 880 19261.8 -1.49747 80.4177 -21.4518 19502.2 22.3692 104.425 33.769 19234.1 GPRESSURE: 880 -5012.13 -58.0021 -6.04784 -79.5725 -4857.61 23.2421 19.3123 35.0117 -4955.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 67.2633 215.6618 664.9055 7.3534 -182872.4751 18308.4900 22.4238 0.0000 0.0000 -163586.3773 0.0000 -163586.3773 -163586.3773 0.0000 19332.7046 -4941.7720 431909.7779 19332.7046 -4941.7720 LINE MINIMIZER REDUCING GRADIENT FROM 40962.8 TO 40.9628 PRESSURE: 881 19302.9 -25.7822 72.119 -45.5119 19548.7 31.862 96.6896 43.5749 19269.3 GPRESSURE: 881 -4981.6 -83.9066 -14.6189 -104.746 -4818.58 34.6183 3.20076 36.6499 -4929.36 ENERGY: 881 86.9005 215.7037 665.0772 6.9409 -182946.0441 18347.8684 22.3920 0.0000 0.0000 -163601.1613 0.0000 -163601.1613 -163601.1613 0.0000 19373.6467 -4909.8445 431909.7779 19373.6467 -4909.8445 PRESSURE: 882 19336.9 -47.4678 63.7829 -66.9692 19592.4 40.5019 88.917 52.5292 19304.4 GPRESSURE: 882 -4957.2 -107.776 -22.8829 -127.185 -4782.83 44.7658 -12.9109 37.1166 -4901.72 ENERGY: 882 182.2361 238.5736 666.2884 8.8919 -183001.9669 18398.0735 22.4685 0.0000 0.0000 -163485.4348 0.0000 -163485.4348 -163485.4348 0.0000 19411.2597 -4880.5827 431909.7779 19411.2597 -4880.5827 LINE MINIMIZER BRACKET: DX 0.00193546 0.00193546 DU -14.784 115.726 DUDX -40962.8 25872.9 93958.8 PRESSURE: 883 19288 -16.6969 75.3371 -36.5132 19531.2 28.3069 99.691 39.9 19255.8 GPRESSURE: 883 -4992.53 -74.1318 -11.3502 -95.3322 -4833.12 30.3567 9.44233 36.1784 -4939.55 ENERGY: 883 70.3147 212.9985 664.8884 6.8205 -182919.6777 18331.5050 22.3915 0.0000 0.0000 -163610.7591 0.0000 -163610.7591 -163610.7591 0.0000 19358.3398 -4921.7344 431909.7779 19358.3398 -4921.7344 LINE MINIMIZER BRACKET: DX 0.00118831 0.000747146 DU -24.3819 9.59783 DUDX -40962.8 -72.5746 25872.9 PRESSURE: 884 19289.5 -17.6174 75.0282 -37.4264 19533 28.6672 99.4028 40.2712 19257.2 GPRESSURE: 884 -4991.38 -75.1196 -11.6655 -96.2819 -4831.64 30.7908 8.83332 36.23 -4938.54 ENERGY: 884 71.4644 213.1163 664.9003 6.8167 -182922.4399 18333.0778 22.3908 0.0000 0.0000 -163610.6736 0.0000 -163610.6736 -163610.6736 0.0000 19359.9007 -4920.5195 431909.7779 19359.9007 -4920.5195 LINE MINIMIZER BRACKET: DX 0.00118831 7.47146e-05 DU -24.3819 0.0854851 DUDX -40962.8 -72.5746 2512.81 PRESSURE: 885 19288.1 -16.7895 75.314 -36.6068 19531.4 28.3341 99.6698 39.9265 19256 GPRESSURE: 885 -4992.39 -74.2337 -11.3732 -95.4287 -4832.97 30.3913 9.38962 36.1669 -4939.44 ENERGY: 885 70.4246 213.0088 664.8895 6.8199 -182919.9344 18331.6639 22.3914 0.0000 0.0000 -163610.7363 0.0000 -163610.7363 -163610.7363 0.0000 19358.5062 -4921.6033 431909.7779 19358.5062 -4921.6033 LINE MINIMIZER BRACKET: DX 0.00118831 7.47146e-06 DU -24.3819 0.0228685 DUDX -40962.8 -72.5746 185.721 PRESSURE: 886 19288 -16.704 75.3391 -36.5206 19531.2 28.3107 99.6918 39.9021 19255.9 GPRESSURE: 886 -4992.52 -74.139 -11.3497 -95.3392 -4833.11 30.3623 9.44014 36.1781 -4939.53 ENERGY: 886 70.3256 212.9995 664.8885 6.8204 -182919.6852 18331.5162 22.3915 0.0000 0.0000 -163610.7435 0.0000 -163610.7435 -163610.7435 0.0000 19358.3609 -4921.7170 431909.7779 19358.3609 -4921.7170 LINE MINIMIZER BRACKET: DX 0.00118831 7.47146e-07 DU -24.3819 0.0156428 DUDX -40962.8 -72.5746 -46.9714 PRESSURE: 887 19288 -16.6968 75.337 -36.513 19531.2 28.3069 99.691 39.8999 19255.8 GPRESSURE: 887 -4992.53 -74.1317 -11.3503 -95.3321 -4833.12 30.3565 9.44214 36.1783 -4939.55 ENERGY: 887 70.3147 212.9985 664.8884 6.8205 -182919.6762 18331.5052 22.3915 0.0000 0.0000 -163610.7574 0.0000 -163610.7574 -163610.7574 0.0000 19358.3399 -4921.7343 431909.7779 19358.3399 -4921.7343 LINE MINIMIZER REDUCING GRADIENT FROM 35933 TO 35.933 PRESSURE: 888 19301.6 -0.0355523 77.0754 -19.5109 19537.3 11.1131 102.107 23.2535 19276.7 GPRESSURE: 888 -4995.85 -62.1104 -12.5514 -78.8681 -4838.72 5.8155 8.3373 10.7761 -4933.01 ENERGY: 888 92.8956 213.8321 666.0586 7.3445 -183001.1746 18376.2006 22.4920 0.0000 0.0000 -163622.3511 0.0000 -163622.3511 -163622.3511 0.0000 19371.8503 -4922.5284 431909.7779 19371.8503 -4922.5284 PRESSURE: 889 19309.3 18.6886 80.3661 -0.445248 19540.1 -7.2877 106.07 5.40411 19295.4 GPRESSURE: 889 -5004.34 -47.9383 -12.2666 -59.7462 -4846.9 -19.4947 8.72677 -15.4187 -4927.81 ENERGY: 889 196.5143 239.1477 668.2224 10.0524 -183064.3189 18432.1277 22.7028 0.0000 0.0000 -163495.5516 0.0000 -163495.5516 -163495.5516 0.0000 19381.6002 -4926.3525 431909.7779 19381.6002 -4926.3525 LINE MINIMIZER BRACKET: DX 0.00222192 0.00222192 DU -11.5937 126.799 DUDX -35933 25674.3 88667 PRESSURE: 890 19296.8 -7.18804 76.1671 -26.8035 19535.2 18.4198 100.915 30.3329 19268.3 GPRESSURE: 890 -4993.71 -67.3389 -12.2468 -86.0015 -4835.99 16.1162 8.61988 21.4566 -4935.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 73.7110 210.4850 665.4503 6.8626 -182969.5035 18356.3986 22.4369 0.0000 0.0000 -163634.1590 0.0000 -163634.1590 -163634.1590 0.0000 19366.7794 -4921.7225 431909.7779 19366.7794 -4921.7225 LINE MINIMIZER BRACKET: DX 0.00129861 0.00092331 DU -23.4016 11.8079 DUDX -35933 -88.5691 25674.3 PRESSURE: 891 19297.3 -6.47828 76.2353 -26.0841 19535.5 17.6882 101.012 29.6263 19269.2 GPRESSURE: 891 -4993.87 -66.8192 -12.3007 -85.3021 -4836.24 15.0789 8.57073 20.3902 -4935.22 ENERGY: 891 75.0008 210.6284 665.5034 6.8939 -182972.8349 18358.3016 22.4415 0.0000 0.0000 -163634.0652 0.0000 -163634.0652 -163634.0652 0.0000 19367.3206 -4921.7747 431909.7779 19367.3206 -4921.7747 LINE MINIMIZER BRACKET: DX 0.00129861 9.2331e-05 DU -23.4016 0.0937948 DUDX -35933 -88.5691 2476.35 PRESSURE: 892 19296.8 -7.10975 76.1791 -26.727 19535.2 18.3403 100.93 30.2549 19268.4 GPRESSURE: 892 -4993.72 -67.2766 -12.243 -85.9249 -4836.03 16.0058 8.61772 21.3419 -4935.44 ENERGY: 892 73.8337 210.4975 665.4556 6.8656 -182969.8432 18356.5869 22.4373 0.0000 0.0000 -163634.1668 0.0000 -163634.1668 -163634.1668 0.0000 19366.8332 -4921.7281 431909.7779 19366.8332 -4921.7281 LINE MINIMIZER BRACKET: DX 9.2331e-06 8.30979e-05 DU -0.00773616 0.101531 DUDX -88.5691 167.644 2476.35 PRESSURE: 893 19296.8 -7.12139 76.1795 -26.7379 19535.2 18.3424 100.93 30.2589 19268.4 GPRESSURE: 893 -4993.72 -67.2858 -12.2383 -85.9365 -4836.02 16.0118 8.61921 21.3503 -4935.46 ENERGY: 893 73.8213 210.4962 665.4550 6.8653 -182969.8343 18356.5652 22.4373 0.0000 0.0000 -163634.1940 0.0000 -163634.1940 -163634.1940 0.0000 19366.8200 -4921.7348 431909.7779 19366.8200 -4921.7348 LINE MINIMIZER BRACKET: DX 8.30979e-06 9.2331e-07 DU -0.0349447 0.0272085 DUDX -88.5691 142.038 167.644 PRESSURE: 894 19296.8 -7.13151 76.1753 -26.7479 19535.2 18.3498 100.924 30.2672 19268.4 GPRESSURE: 894 -4993.71 -67.2966 -12.2468 -85.9447 -4836.02 16.0212 8.61644 21.3657 -4935.47 ENERGY: 894 73.8102 210.4951 665.4546 6.8650 -182969.8051 18356.5510 22.4372 0.0000 0.0000 -163634.1920 0.0000 -163634.1920 -163634.1920 0.0000 19366.8164 -4921.7327 431909.7779 19366.8164 -4921.7327 LINE MINIMIZER BRACKET: DX 8.30979e-07 9.2331e-07 DU -0.00196366 0.0272085 DUDX 119.006 142.038 167.644 PRESSURE: 895 19296.8 -7.12233 76.1787 -26.7382 19535.2 18.3429 100.93 30.2591 19268.4 GPRESSURE: 895 -4993.73 -67.2868 -12.2391 -85.9368 -4836.02 16.0123 8.61921 21.3505 -4935.46 ENERGY: 895 73.8213 210.4962 665.4550 6.8653 -182969.8370 18356.5655 22.4373 0.0000 0.0000 -163634.1963 0.0000 -163634.1963 -163634.1963 0.0000 19366.8201 -4921.7347 431909.7779 19366.8201 -4921.7347 LINE MINIMIZER REDUCING GRADIENT FROM 38514.5 TO 38.5145 PRESSURE: 896 19345.9 -20.8261 95.3445 -40.1841 19548.4 29.9367 120.397 42.1582 19268.8 GPRESSURE: 896 -4948.83 -87.5929 16.9622 -95.3842 -4824.4 31.7199 28.1942 37.6035 -4943.25 ENERGY: 896 80.5884 216.7915 665.7005 7.6935 -183047.6533 18398.7552 22.5006 0.0000 0.0000 -163655.6235 0.0000 -163655.6235 -163655.6235 0.0000 19387.7037 -4905.4940 431909.7779 19387.7037 -4905.4940 PRESSURE: 897 19392.5 -32.7625 116.885 -51.8607 19559.7 40.97 142.24 53.4976 19269.9 GPRESSURE: 897 -4904.77 -106.354 48.2952 -103.015 -4814.35 46.6602 49.9158 53.2022 -4949.36 ENERGY: 897 150.9768 242.7819 666.8028 9.9784 -183107.0057 18452.0345 22.6559 0.0000 0.0000 -163561.7754 0.0000 -163561.7754 -163561.7754 0.0000 19407.3693 -4889.4929 431909.7779 19407.3693 -4889.4929 LINE MINIMIZER BRACKET: DX 0.00203275 0.00203275 DU -21.4272 93.8482 DUDX -38514.5 17585.6 75135.9 PRESSURE: 898 19330.9 -16.6977 89.0792 -36.1338 19544.5 26.3789 114.038 38.5044 19268.7 GPRESSURE: 898 -4962.69 -81.3664 7.56463 -92.5775 -4827.79 26.8883 21.8345 32.5957 -4940.91 ENERGY: 898 71.6265 212.7116 665.5317 7.2790 -183025.3055 18384.4896 22.4709 0.0000 0.0000 -163661.1961 0.0000 -163661.1961 -163661.1961 0.0000 19381.3766 -4910.4628 431909.7779 19381.3766 -4910.4628 LINE MINIMIZER BRACKET: DX 0.00139728 0.000635468 DU -26.9998 5.57257 DUDX -38514.5 -101.38 17585.6 PRESSURE: 899 19332.4 -17.1136 89.7179 -36.5429 19544.9 26.7288 114.684 38.8647 19268.7 GPRESSURE: 899 -4961.29 -81.9933 8.51592 -92.8641 -4827.45 27.3654 22.4824 33.0906 -4941.17 ENERGY: 899 72.2426 213.0328 665.5448 7.3140 -183027.6330 18385.8672 22.4735 0.0000 0.0000 -163661.1581 0.0000 -163661.1581 -163661.1581 0.0000 19382.0120 -4909.9681 431909.7779 19382.0120 -4909.9681 LINE MINIMIZER BRACKET: DX 0.00139728 6.35468e-05 DU -26.9998 0.0380165 DUDX -38514.5 -101.38 1660.17 PRESSURE: 900 19331 -16.7366 89.1527 -36.1736 19544.6 26.4162 114.112 38.5435 19268.7 GPRESSURE: 900 -4962.56 -81.43 7.67322 -92.6065 -4827.75 26.9375 21.9081 32.6498 -4940.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 71.6853 212.7429 665.5330 7.2824 -183025.5433 18384.6229 22.4712 0.0000 0.0000 -163661.2057 0.0000 -163661.2057 -163661.2057 0.0000 19381.4343 -4910.4188 431909.7779 19381.4343 -4910.4188 LINE MINIMIZER BRACKET: DX 6.35468e-06 5.71921e-05 DU -0.00961015 0.0476266 DUDX -101.38 74.7513 1660.17 PRESSURE: 901 19331 -16.7386 89.1459 -36.1735 19544.6 26.408 114.106 38.5343 19268.7 GPRESSURE: 901 -4962.58 -81.4296 7.65807 -92.6073 -4827.77 26.9302 21.9063 32.6391 -4940.95 ENERGY: 901 71.6794 212.7398 665.5329 7.2821 -183025.5466 18384.6063 22.4711 0.0000 0.0000 -163661.2350 0.0000 -163661.2350 -163661.2350 0.0000 19381.4213 -4910.4307 431909.7779 19381.4213 -4910.4307 LINE MINIMIZER BRACKET: DX 5.71921e-06 6.35468e-07 DU -0.0389244 0.0293143 DUDX -101.38 57.0924 74.7513 PRESSURE: 902 19331 -16.736 89.1455 -36.1727 19544.6 26.4019 114.105 38.5281 19268.7 GPRESSURE: 902 -4962.58 -81.4252 7.65446 -92.6074 -4827.76 26.9239 21.9034 32.6328 -4940.93 ENERGY: 902 71.6741 212.7369 665.5327 7.2817 -183025.4918 18384.5989 22.4711 0.0000 0.0000 -163661.1963 0.0000 -163661.1963 -163661.1963 0.0000 19381.4261 -4910.4243 431909.7779 19381.4261 -4910.4243 LINE MINIMIZER BRACKET: DX 5.71921e-07 6.35468e-07 DU -0.0387551 0.0293143 DUDX 41.1624 57.0924 74.7513 PRESSURE: 903 19331 -16.738 89.1457 -36.174 19544.6 26.4081 114.106 38.5345 19268.7 GPRESSURE: 903 -4962.58 -81.4291 7.65781 -92.6078 -4827.77 26.9304 21.9059 32.6393 -4940.95 ENERGY: 903 71.6794 212.7398 665.5329 7.2821 -183025.5469 18384.6062 22.4711 0.0000 0.0000 -163661.2355 0.0000 -163661.2355 -163661.2355 0.0000 19381.4212 -4910.4308 431909.7779 19381.4212 -4910.4308 LINE MINIMIZER REDUCING GRADIENT FROM 43621.6 TO 43.6216 PRESSURE: 904 19339.7 0.176576 88.5557 -19.3452 19598.4 16.116 113.792 28.4267 19313 GPRESSURE: 904 -4966.66 -61.5314 14.155 -67.0202 -4781.06 16.27 19.2753 27.6071 -4902.28 ENERGY: 904 80.1491 214.1939 665.2995 7.3943 -183101.0522 18427.6596 22.4247 0.0000 0.0000 -163683.9311 0.0000 -163683.9311 -163683.9311 0.0000 19417.0552 -4883.3348 431909.7779 19417.0552 -4883.3348 PRESSURE: 905 19347.8 19.4068 89.1251 -0.200603 19651 3.82178 114.64 16.314 19357.3 GPRESSURE: 905 -4969.6 -39.267 21.9092 -38.7641 -4733.85 3.24961 17.8718 20.4321 -4861.94 ENERGY: 905 151.9940 231.8364 665.7147 8.8264 -183157.4484 18482.1386 22.4566 0.0000 0.0000 -163594.4816 0.0000 -163594.4816 -163594.4816 0.0000 19452.0401 -4855.1290 431909.7779 19452.0401 -4855.1290 LINE MINIMIZER BRACKET: DX 0.00178655 0.00178655 DU -22.6957 89.4495 DUDX -43621.6 18416.1 82055.1 PRESSURE: 906 19337.3 -5.04049 88.6073 -24.5374 19582.7 19.3614 113.763 31.6171 19300 GPRESSURE: 906 -4965.43 -67.6306 12.0855 -74.8345 -4794.86 19.6571 19.9301 29.3033 -4913.82 ENERGY: 906 71.0168 212.0870 665.3009 7.2256 -183080.6546 18413.8436 22.4303 0.0000 0.0000 -163688.7503 0.0000 -163688.7503 -163688.7503 0.0000 19406.6630 -4891.3713 431909.7779 19406.6630 -4891.3713 LINE MINIMIZER BRACKET: DX 0.00125793 0.000528623 DU -27.5149 4.81921 DUDX -43621.6 -98.5542 18416.1 PRESSURE: 907 19337.6 -4.52692 88.5954 -24.027 19584.3 19.0571 113.758 31.3178 19301.3 GPRESSURE: 907 -4965.55 -67.0303 12.2798 -74.0631 -4793.49 19.345 19.8522 29.1526 -4912.67 ENERGY: 907 71.6798 212.2340 665.2982 7.2373 -183082.7986 18415.1860 22.4294 0.0000 0.0000 -163688.7338 0.0000 -163688.7338 -163688.7338 0.0000 19407.7055 -4890.5716 431909.7779 19407.7055 -4890.5716 LINE MINIMIZER BRACKET: DX 0.00125793 5.28623e-05 DU -27.5149 0.0165005 DUDX -43621.6 -98.5542 1745.95 PRESSURE: 908 19337.3 -4.9792 88.6014 -24.4755 19582.9 19.3377 113.759 31.5923 19300.1 GPRESSURE: 908 -4965.45 -67.5591 12.1027 -74.7402 -4794.71 19.6368 19.916 29.2983 -4913.69 ENERGY: 908 71.0934 212.1039 665.3006 7.2269 -183080.9315 18414.0029 22.4302 0.0000 0.0000 -163688.7735 0.0000 -163688.7735 -163688.7735 0.0000 19406.7811 -4891.2831 431909.7779 19406.7811 -4891.2831 LINE MINIMIZER BRACKET: DX 6.34268e-06 4.65197e-05 DU -0.0232031 0.0397036 DUDX -98.5542 122.631 1745.95 PRESSURE: 909 19337.3 -4.98927 88.5989 -24.4858 19582.9 19.3364 113.757 31.5929 19300.1 GPRESSURE: 909 -4965.45 -67.5702 12.0954 -74.7576 -4794.72 19.6333 19.9119 29.2947 -4913.7 ENERGY: 909 71.0857 212.1022 665.3006 7.2268 -183080.9096 18413.9908 22.4302 0.0000 0.0000 -163688.7732 0.0000 -163688.7732 -163688.7732 0.0000 19406.7717 -4891.2889 431909.7779 19406.7717 -4891.2889 LINE MINIMIZER BRACKET: DX 6.34268e-07 4.65197e-05 DU -0.000292385 0.0397036 DUDX 100.618 122.631 1745.95 PRESSURE: 910 19337.3 -4.97723 88.6011 -24.4762 19582.9 19.336 113.759 31.5924 19300.1 GPRESSURE: 910 -4965.45 -67.5572 12.1025 -74.741 -4794.71 19.6349 19.9159 29.2984 -4913.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 71.0934 212.1039 665.3006 7.2269 -183080.9270 18414.0031 22.4302 0.0000 0.0000 -163688.7689 0.0000 -163688.7689 -163688.7689 0.0000 19406.7815 -4891.2827 431909.7779 19406.7815 -4891.2827 LINE MINIMIZER REDUCING GRADIENT FROM 42919.1 TO 42.9191 PRESSURE: 911 19389.1 -25.8364 71.0251 -45.375 19623.5 13.7599 96.9163 26.4302 19337.2 GPRESSURE: 911 -4933.87 -93.5178 -3.68442 -100.321 -4774.94 12.8988 0.465385 26.2445 -4897.7 ENERGY: 911 78.8373 215.7695 665.2771 7.0713 -183156.5395 18458.2234 22.4990 0.0000 0.0000 -163708.8620 0.0000 -163708.8620 -163708.8620 0.0000 19449.9120 -4868.8366 431909.7779 19449.9120 -4868.8366 PRESSURE: 912 19437.2 -44.5025 55.681 -64.0853 19663.1 7.46743 82.3052 20.5491 19375.4 GPRESSURE: 912 -4903.45 -117.038 -17.2925 -123.254 -4755.54 5.48508 -16.8564 22.6915 -4879.37 ENERGY: 912 150.1857 238.6610 666.0979 8.8242 -183212.9106 18513.8414 22.6667 0.0000 0.0000 -163612.6337 0.0000 -163612.6337 -163612.6337 0.0000 19491.8959 -4846.1188 431909.7779 19491.8959 -4846.1188 LINE MINIMIZER BRACKET: DX 0.00180082 0.00180082 DU -20.0931 96.2283 DUDX -42919.1 20855.3 86271.4 PRESSURE: 913 19372.7 -19.2609 76.5081 -38.7885 19610.5 15.6609 102.161 28.1973 19325.1 GPRESSURE: 913 -4943.92 -85.3038 1.21316 -92.2448 -4781.27 15.1775 6.57842 27.2907 -4903.07 ENERGY: 913 69.3575 212.4450 665.1900 6.9140 -183133.9856 18442.6820 22.4658 0.0000 0.0000 -163714.9313 0.0000 -163714.9313 -163714.9313 0.0000 19436.0641 -4876.0880 431909.7779 19436.0641 -4876.0880 LINE MINIMIZER BRACKET: DX 0.00121423 0.000586582 DU -26.1624 6.06928 DUDX -42919.1 -94.305 20855.3 PRESSURE: 914 19374.3 -19.9228 75.9451 -39.451 19611.8 15.4652 101.621 28.0151 19326.3 GPRESSURE: 914 -4942.92 -86.1336 0.709493 -93.0551 -4780.62 14.9429 5.9577 27.1808 -4902.55 ENERGY: 914 70.0022 212.6852 665.1946 6.9207 -183136.3250 18444.1813 22.4686 0.0000 0.0000 -163714.8724 0.0000 -163714.8724 -163714.8724 0.0000 19437.4554 -4875.3644 431909.7779 19437.4554 -4875.3644 LINE MINIMIZER BRACKET: DX 0.00121423 5.86582e-05 DU -26.1624 0.058837 DUDX -42919.1 -94.305 1992.01 PRESSURE: 915 19372.8 -19.3214 76.4519 -38.8471 19610.6 15.6457 102.107 28.1828 19325.2 GPRESSURE: 915 -4943.83 -85.3819 1.16464 -92.3153 -4781.21 15.1591 6.51934 27.2853 -4903.02 ENERGY: 915 69.4189 212.4681 665.1904 6.9146 -183134.2271 18442.8310 22.4660 0.0000 0.0000 -163714.9380 0.0000 -163714.9380 -163714.9380 0.0000 19436.1983 -4876.0207 431909.7779 19436.1983 -4876.0207 LINE MINIMIZER BRACKET: DX 5.86582e-06 5.27924e-05 DU -0.00668763 0.0655246 DUDX -94.305 114.256 1992.01 PRESSURE: 916 19372.8 -19.3239 76.462 -38.8508 19610.6 15.6467 102.115 28.1831 19325.2 GPRESSURE: 916 -4943.84 -85.3843 1.17227 -92.3169 -4781.22 15.1614 6.52975 27.2841 -4903.02 ENERGY: 916 69.4127 212.4658 665.1904 6.9145 -183134.2068 18442.8130 22.4660 0.0000 0.0000 -163714.9444 0.0000 -163714.9444 -163714.9444 0.0000 19436.1835 -4876.0289 431909.7779 19436.1835 -4876.0289 LINE MINIMIZER BRACKET: DX 5.27924e-06 5.86582e-07 DU -0.0130816 0.00639393 DUDX -94.305 93.3663 114.256 PRESSURE: 917 19372.8 -19.3107 76.4682 -38.8384 19610.5 15.6481 102.123 28.185 19325.1 GPRESSURE: 917 -4943.85 -85.3675 1.17522 -92.3052 -4781.23 15.1624 6.5385 27.2851 -4903.04 ENERGY: 917 69.4072 212.4637 665.1903 6.9145 -183134.1929 18442.7964 22.4660 0.0000 0.0000 -163714.9548 0.0000 -163714.9548 -163714.9548 0.0000 19436.1646 -4876.0431 431909.7779 19436.1646 -4876.0431 LINE MINIMIZER BRACKET: DX 4.75131e-06 5.27924e-07 DU -0.023491 0.0104095 DUDX -94.305 74.5833 93.3663 PRESSURE: 918 19372.8 -19.3006 76.4711 -38.8276 19610.5 15.6412 102.125 28.1761 19325.1 GPRESSURE: 918 -4943.85 -85.3589 1.17925 -92.2931 -4781.23 15.1563 6.53983 27.2769 -4903.03 ENERGY: 918 69.4022 212.4618 665.1903 6.9144 -183134.1582 18442.7891 22.4660 0.0000 0.0000 -163714.9343 0.0000 -163714.9343 -163714.9343 0.0000 19436.1623 -4876.0398 431909.7779 19436.1623 -4876.0398 LINE MINIMIZER BRACKET: DX 4.75131e-07 5.27924e-07 DU -0.0204374 0.0104095 DUDX 57.7421 74.5833 93.3663 PRESSURE: 919 19372.8 -19.3108 76.4681 -38.8389 19610.5 15.6482 102.123 28.1852 19325.1 GPRESSURE: 919 -4943.85 -85.3676 1.17522 -92.3057 -4781.23 15.1625 6.53855 27.2853 -4903.04 ENERGY: 919 69.4072 212.4637 665.1903 6.9145 -183134.1928 18442.7964 22.4660 0.0000 0.0000 -163714.9547 0.0000 -163714.9547 -163714.9547 0.0000 19436.1647 -4876.0430 431909.7779 19436.1647 -4876.0430 LINE MINIMIZER REDUCING GRADIENT FROM 35400.6 TO 35.4006 PRESSURE: 920 19386.4 10.7136 84.0968 -8.34481 19640.9 27.0904 110.636 39.8239 19360.5 GPRESSURE: 920 -4947.11 -51.8514 6.07427 -58.2173 -4765.63 27.7035 14.7284 46.506 -4880.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 86.9835 222.2597 665.7136 7.3491 -183215.0076 18487.9307 22.5661 0.0000 0.0000 -163722.2050 0.0000 -163722.2050 -163722.2050 0.0000 19462.5956 -4864.3383 431909.7779 19462.5956 -4864.3383 PRESSURE: 921 19393.5 43.7177 92.727 25.1284 19665.3 38.8845 120.152 51.8144 19395.7 GPRESSURE: 921 -4955.17 -15.228 12.2384 -20.8778 -4755.88 40.6381 24.0867 66.1695 -4856.46 ENERGY: 921 186.9471 257.3426 667.1505 9.3514 -183276.0342 18543.5372 22.7523 0.0000 0.0000 -163588.9530 0.0000 -163588.9530 -163588.9530 0.0000 19484.8045 -4855.8376 431909.7779 19484.8045 -4855.8376 LINE MINIMIZER BRACKET: DX 0.00216913 0.00216913 DU -7.25027 133.252 DUDX -35400.6 28858.1 94254.9 PRESSURE: 922 19381.2 -3.11028 80.5698 -22.3797 19628.1 21.9259 106.714 34.5715 19344.8 GPRESSURE: 922 -4944.93 -67.2635 3.73838 -73.882 -4771.83 22.0457 10.9379 37.824 -4890.52 ENERGY: 922 68.8704 214.7907 665.3636 6.9613 -183181.2024 18466.5324 22.5106 0.0000 0.0000 -163736.1735 0.0000 -163736.1735 -163736.1735 0.0000 19451.3529 -4869.0930 431909.7779 19451.3529 -4869.0930 LINE MINIMIZER BRACKET: DX 0.00119714 0.000971985 DU -21.2187 13.9685 DUDX -35400.6 -81.3187 28858.1 PRESSURE: 923 19381.8 -1.75809 80.9154 -21.0043 19629.4 22.4449 107.096 35.0985 19346.3 GPRESSURE: 923 -4945.08 -65.7503 3.96231 -72.3461 -4771.14 22.6157 11.3066 38.6934 -4889.52 ENERGY: 923 69.9347 215.3108 665.3902 6.9859 -183184.7729 18468.5874 22.5153 0.0000 0.0000 -163736.0486 0.0000 -163736.0486 -163736.0486 0.0000 19452.5282 -4868.5766 431909.7779 19452.5282 -4868.5766 LINE MINIMIZER BRACKET: DX 0.00119714 9.71985e-05 DU -21.2187 0.124888 DUDX -35400.6 -81.3187 2801.36 PRESSURE: 924 19381.3 -2.97164 80.5995 -22.2365 19628.2 21.9737 106.748 34.6206 19344.9 GPRESSURE: 924 -4944.95 -67.1051 3.75551 -73.7237 -4771.75 22.0937 10.9717 37.9082 -4890.43 ENERGY: 924 68.9693 214.8405 665.3662 6.9636 -183181.5922 18466.7383 22.5110 0.0000 0.0000 -163736.2033 0.0000 -163736.2033 -163736.2033 0.0000 19451.4672 -4869.0448 431909.7779 19451.4672 -4869.0448 LINE MINIMIZER BRACKET: DX 9.71985e-06 8.74787e-05 DU -0.0298837 0.154772 DUDX -81.3187 206.981 2801.36 PRESSURE: 925 19381.3 -2.99515 80.5966 -22.2612 19628.2 21.9725 106.743 34.6207 19344.9 GPRESSURE: 925 -4944.95 -67.1322 3.75398 -73.7481 -4771.76 22.0935 10.9678 37.9064 -4890.44 ENERGY: 925 68.9593 214.8355 665.3659 6.9633 -183181.5508 18466.7149 22.5110 0.0000 0.0000 -163736.2009 0.0000 -163736.2009 -163736.2009 0.0000 19451.4561 -4869.0503 431909.7779 19451.4561 -4869.0503 LINE MINIMIZER BRACKET: DX 9.71985e-07 8.74787e-05 DU -0.00247711 0.154772 DUDX 178.009 206.981 2801.36 PRESSURE: 926 19381.3 -2.97164 80.5993 -22.2361 19628.2 21.9738 106.748 34.6209 19344.9 GPRESSURE: 926 -4944.95 -67.1051 3.75526 -73.7233 -4771.75 22.0938 10.9717 37.9085 -4890.43 ENERGY: 926 68.9693 214.8405 665.3662 6.9636 -183181.5917 18466.7383 22.5110 0.0000 0.0000 -163736.2028 0.0000 -163736.2028 -163736.2028 0.0000 19451.4674 -4869.0447 431909.7779 19451.4674 -4869.0447 LINE MINIMIZER REDUCING GRADIENT FROM 40439.5 TO 40.4395 PRESSURE: 927 19440 -26.057 97.4872 -44.6374 19650.1 28.1723 124.265 40.6965 19366.1 GPRESSURE: 927 -4891.51 -91.6828 19.7154 -101.88 -4765.92 19.2024 22.7337 44.9127 -4876.79 ENERGY: 927 77.3131 215.4284 665.7923 7.4489 -183259.3750 18506.8098 22.5259 0.0000 0.0000 -163764.0565 0.0000 -163764.0565 -163764.0565 0.0000 19485.3892 -4844.7396 431909.7779 19485.3892 -4844.7396 PRESSURE: 928 19499 -47.4593 116.551 -65.3546 19670.5 33.8033 143.964 46.2047 19388.3 GPRESSURE: 928 -4835.52 -114.531 37.8964 -128.024 -4760.06 15.7898 36.4761 51.3629 -4860.83 ENERGY: 928 132.7752 231.2001 666.9736 9.3321 -183317.6240 18556.3833 22.6194 0.0000 0.0000 -163698.3404 0.0000 -163698.3404 -163698.3404 0.0000 19519.2549 -4818.8038 431909.7779 19519.2549 -4818.8038 LINE MINIMIZER BRACKET: DX 0.00183064 0.00183064 DU -27.8537 65.7162 DUDX -40439.5 10147.7 61827 PRESSURE: 929 19428.3 -21.5695 93.9414 -40.2891 19645.8 26.971 120.596 39.5184 19361.9 GPRESSURE: 929 -4902.35 -86.9149 16.3405 -96.3944 -4767.06 19.834 20.2375 43.5414 -4879.63 ENERGY: 929 71.8692 214.0958 665.6468 7.2392 -183245.3518 18498.0872 22.5166 0.0000 0.0000 -163765.8970 0.0000 -163765.8970 -163765.8970 0.0000 19478.6551 -4849.6791 431909.7779 19478.6551 -4849.6791 LINE MINIMIZER BRACKET: DX 0.00146442 0.000366219 DU -29.6942 1.84042 DUDX -40439.5 -64.3189 10147.7 PRESSURE: 930 19429.4 -22.0185 94.2964 -40.7229 19646.3 27.0892 120.963 39.6366 19362.3 GPRESSURE: 930 -4901.27 -87.3861 16.6736 -96.9409 -4766.94 19.7657 20.4885 43.6777 -4879.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 72.3286 214.2017 665.6600 7.2577 -183246.7975 18498.9421 22.5174 0.0000 0.0000 -163765.8901 0.0000 -163765.8901 -163765.8901 0.0000 19479.3259 -4849.1917 431909.7779 19479.3259 -4849.1917 LINE MINIMIZER BRACKET: DX 0.00146442 3.66219e-05 DU -29.6942 0.00683853 DUDX -40439.5 -64.3189 953.706 PRESSURE: 931 19428.4 -21.6326 93.982 -40.3497 19645.9 26.9848 120.636 39.5342 19361.9 GPRESSURE: 931 -4902.22 -86.9733 16.3747 -96.4687 -4767.02 19.8225 20.2617 43.56 -4879.61 ENERGY: 931 71.9270 214.1090 665.6485 7.2416 -183245.5365 18498.1954 22.5167 0.0000 0.0000 -163765.8983 0.0000 -163765.8983 -163765.8983 0.0000 19478.7427 -4849.6161 431909.7779 19478.7427 -4849.6161 LINE MINIMIZER BRACKET: DX 4.69121e-06 3.19307e-05 DU -0.00139255 0.00823108 DUDX -64.3189 66.1726 953.706 PRESSURE: 932 19428.4 -21.6251 93.975 -40.3417 19645.9 26.9767 120.628 39.5288 19361.9 GPRESSURE: 932 -4902.23 -86.9686 16.3714 -96.4584 -4767.03 19.8169 20.2553 43.5543 -4879.61 ENERGY: 932 71.9212 214.1077 665.6483 7.2413 -183245.5183 18498.1840 22.5167 0.0000 0.0000 -163765.8991 0.0000 -163765.8991 -163765.8991 0.0000 19478.7325 -4849.6240 431909.7779 19478.7325 -4849.6240 LINE MINIMIZER BRACKET: DX 4.22209e-06 4.69121e-07 DU -0.00216954 0.000776986 DUDX -64.3189 52.9221 66.1726 PRESSURE: 933 19428.4 -21.6254 93.9738 -40.3412 19645.9 26.9824 120.625 39.5296 19361.9 GPRESSURE: 933 -4902.24 -86.9678 16.3713 -96.4577 -4767.03 19.8249 20.254 43.5548 -4879.62 ENERGY: 933 71.9160 214.1065 665.6481 7.2411 -183245.4923 18498.1740 22.5167 0.0000 0.0000 -163765.8898 0.0000 -163765.8898 -163765.8898 0.0000 19478.7263 -4849.6278 431909.7779 19478.7263 -4849.6278 LINE MINIMIZER BRACKET: DX 4.22209e-07 4.69121e-07 DU -0.00929266 0.000776986 DUDX 41.3737 52.9221 66.1726 PRESSURE: 934 19428.4 -21.6252 93.9746 -40.3415 19645.9 26.9768 120.628 39.5287 19361.9 GPRESSURE: 934 -4902.23 -86.9687 16.3711 -96.4582 -4767.03 19.817 20.2555 43.5542 -4879.61 ENERGY: 934 71.9212 214.1077 665.6483 7.2413 -183245.5195 18498.1838 22.5167 0.0000 0.0000 -163765.9004 0.0000 -163765.9004 -163765.9004 0.0000 19478.7324 -4849.6240 431909.7779 19478.7324 -4849.6240 LINE MINIMIZER REDUCING GRADIENT FROM 40878.5 TO 40.8785 PRESSURE: 935 19447.9 -15.4974 97.3539 -33.8964 19678.8 18.4315 124.434 30.8871 19384.3 GPRESSURE: 935 -4893.7 -79.182 15.7968 -90.7211 -4731.88 2.49344 18.6284 34.6754 -4860.85 ENERGY: 935 80.1418 211.2003 665.4925 7.2040 -183317.9039 18541.0322 22.5594 0.0000 0.0000 -163790.2738 0.0000 -163790.2738 -163790.2738 0.0000 19503.6591 -4828.8067 431909.7779 19503.6591 -4828.8067 PRESSURE: 936 19468.3 -9.32957 101.578 -27.4136 19710.4 8.80723 129.09 21.1659 19406.3 GPRESSURE: 936 -4882.39 -71.2676 16.5013 -84.5289 -4696.25 -15.3428 18.3164 25.2434 -4840.86 ENERGY: 936 140.5801 223.7027 665.9795 8.2300 -183370.2614 18593.8894 22.6751 0.0000 0.0000 -163715.2046 0.0000 -163715.2046 -163715.2046 0.0000 19528.3266 -4806.4984 431909.7779 19528.3266 -4806.4984 LINE MINIMIZER BRACKET: DX 0.00179468 0.00179468 DU -24.3733 75.0692 DUDX -40878.5 13916.8 69982 PRESSURE: 937 19442.9 -17.0346 96.4317 -35.5149 19670.6 20.6854 123.405 33.1635 19378.8 GPRESSURE: 937 -4896.05 -81.1535 15.8237 -92.1918 -4740.79 6.92947 18.9391 36.9526 -4865.66 ENERGY: 937 73.1310 210.4776 665.4716 7.1128 -183301.4848 18529.3182 22.5417 0.0000 0.0000 -163793.4319 0.0000 -163793.4319 -163793.4319 0.0000 19497.4160 -4834.1686 431909.7779 19497.4160 -4834.1686 LINE MINIMIZER BRACKET: DX 0.00134053 0.000454153 DU -27.5315 3.15812 DUDX -40878.5 -74.7023 13916.8 PRESSURE: 938 19443.4 -16.8702 96.5176 -35.3438 19671.4 20.4623 123.502 32.9385 19379.3 GPRESSURE: 938 -4895.83 -80.9477 15.8162 -92.0329 -4739.91 6.48384 18.8992 36.7263 -4865.17 ENERGY: 938 73.6816 210.5054 665.4719 7.1188 -183303.1884 18530.4625 22.5432 0.0000 0.0000 -163793.4049 0.0000 -163793.4049 -163793.4049 0.0000 19498.0412 -4833.6377 431909.7779 19498.0412 -4833.6377 LINE MINIMIZER BRACKET: DX 0.00134053 4.54153e-05 DU -27.5315 0.0270314 DUDX -40878.5 -74.7023 1319.75 PRESSURE: 939 19443 -17.0172 96.4406 -35.4962 19670.7 20.6695 123.415 33.1458 19378.8 GPRESSURE: 939 -4896.04 -81.1327 15.8255 -92.1712 -4740.71 6.89072 18.9322 36.936 -4865.62 ENERGY: 939 73.1846 210.4799 665.4716 7.1134 -183301.6660 18529.4296 22.5418 0.0000 0.0000 -163793.4450 0.0000 -163793.4450 -163793.4450 0.0000 19497.4734 -4834.1211 431909.7779 19497.4734 -4834.1211 LINE MINIMIZER BRACKET: DX 4.54153e-06 4.08737e-05 DU -0.0131234 0.0401548 DUDX -74.7023 64.6792 1319.75 PRESSURE: 940 19443 -17.0188 96.4423 -35.4998 19670.7 20.6737 123.413 33.1518 19378.8 GPRESSURE: 940 -4896.03 -81.1363 15.83 -92.1753 -4740.7 6.89505 18.9329 36.9411 -4865.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 73.1792 210.4797 665.4716 7.1133 -183301.6060 18529.4216 22.5418 0.0000 0.0000 -163793.3987 0.0000 -163793.3987 -163793.3987 0.0000 19497.4789 -4834.1149 431909.7779 19497.4789 -4834.1149 LINE MINIMIZER BRACKET: DX 4.54153e-07 4.08737e-05 DU -0.0463327 0.0401548 DUDX 51.0066 64.6792 1319.75 PRESSURE: 941 19443 -17.0173 96.4421 -35.4961 19670.7 20.6691 123.414 33.1474 19378.8 GPRESSURE: 941 -4896.04 -81.1329 15.8268 -92.1712 -4740.71 6.89046 18.9309 36.9377 -4865.62 ENERGY: 941 73.1846 210.4799 665.4716 7.1134 -183301.6659 18529.4296 22.5418 0.0000 0.0000 -163793.4449 0.0000 -163793.4449 -163793.4449 0.0000 19497.4729 -4834.1216 431909.7779 19497.4729 -4834.1216 LINE MINIMIZER REDUCING GRADIENT FROM 39357.6 TO 39.3576 PRESSURE: 942 19441.2 -23.446 101.104 -41.6977 19664.9 38.247 128.648 50.7211 19400 GPRESSURE: 942 -4909.22 -87.6562 19.2029 -96.1738 -4746.44 28.6711 21.9909 64.2889 -4845.79 ENERGY: 942 83.6956 217.9709 665.1984 7.4570 -183372.7175 18572.6328 22.6173 0.0000 0.0000 -163803.1455 0.0000 -163803.1455 -163803.1455 0.0000 19502.0220 -4833.8148 431909.7779 19502.0220 -4833.8148 PRESSURE: 943 19436.6 -28.8904 107.104 -46.9154 19653.5 53.7781 135.214 66.2508 19421.2 GPRESSURE: 943 -4924.06 -93.5613 23.9257 -99.0365 -4756.68 48.7593 26.6733 89.9114 -4825.22 ENERGY: 943 169.6848 245.5068 665.8057 9.3844 -183423.2322 18626.5253 22.7853 0.0000 0.0000 -163683.5399 0.0000 -163683.5399 -163683.5399 0.0000 19503.7436 -4835.3202 431909.7779 19503.7436 -4835.3202 LINE MINIMIZER BRACKET: DX 0.00187294 0.00187294 DU -9.70062 119.606 DUDX -39357.6 29150.3 98887.2 PRESSURE: 944 19442.4 -20.8496 98.9667 -39.1972 19668.1 31.0476 126.268 43.5257 19391.1 GPRESSURE: 944 -4903.33 -84.9892 17.6055 -94.6138 -4743.43 19.6497 20.5105 52.8898 -4854.19 ENERGY: 944 70.0066 212.3517 665.2070 7.1182 -183345.0494 18553.0880 22.5740 0.0000 0.0000 -163814.7039 0.0000 -163814.7039 -163814.7039 0.0000 19500.5041 -4833.6489 431909.7779 19500.5041 -4833.6489 LINE MINIMIZER BRACKET: DX 0.00107775 0.000795182 DU -21.259 11.5584 DUDX -39357.6 -88.7953 29150.3 PRESSURE: 945 19442.3 -21.1262 99.1651 -39.4659 19667.8 31.7875 126.491 44.2639 19392 GPRESSURE: 945 -4903.89 -85.2702 17.7523 -94.7929 -4743.71 20.5686 20.6448 54.0447 -4853.36 ENERGY: 945 70.7629 212.7511 665.1991 7.1392 -183348.0019 18554.9525 22.5776 0.0000 0.0000 -163814.6195 0.0000 -163814.6195 -163814.6195 0.0000 19500.6741 -4833.6552 431909.7779 19500.6741 -4833.6552 LINE MINIMIZER BRACKET: DX 0.00107775 7.95182e-05 DU -21.259 0.0844012 DUDX -39357.6 -88.7953 2823.75 PRESSURE: 946 19442.3 -20.8774 98.9819 -39.2256 19668 31.1304 126.286 43.6056 19391.2 GPRESSURE: 946 -4903.41 -85.0177 17.6172 -94.6382 -4743.45 19.75 20.5204 53.0138 -4854.11 ENERGY: 946 70.0761 212.3900 665.2062 7.1202 -183345.3593 18553.2717 22.5743 0.0000 0.0000 -163814.7208 0.0000 -163814.7208 -163814.7208 0.0000 19500.5162 -4833.6549 431909.7779 19500.5162 -4833.6549 LINE MINIMIZER BRACKET: DX 7.95182e-06 7.15664e-05 DU -0.0169111 0.101312 DUDX -88.7953 202.214 2823.75 PRESSURE: 947 19442.3 -20.8754 98.9916 -39.2237 19668 31.124 126.294 43.5992 19391.2 GPRESSURE: 947 -4903.4 -85.013 17.6294 -94.637 -4743.46 19.7407 20.5317 53.0045 -4854.13 ENERGY: 947 70.0691 212.3861 665.2062 7.1200 -183345.3443 18553.2489 22.5743 0.0000 0.0000 -163814.7396 0.0000 -163814.7396 -163814.7396 0.0000 19500.5079 -4833.6623 431909.7779 19500.5079 -4833.6623 LINE MINIMIZER BRACKET: DX 7.15664e-06 7.95182e-07 DU -0.0356975 0.0187864 DUDX -88.7953 173.294 202.214 PRESSURE: 948 19442.4 -20.8764 98.985 -39.2247 19668 31.1106 126.289 43.5879 19391.2 GPRESSURE: 948 -4903.38 -85.0138 17.6207 -94.6381 -4743.44 19.7241 20.5252 52.9897 -4854.13 ENERGY: 948 70.0628 212.3827 665.2063 7.1198 -183345.2797 18553.2343 22.5743 0.0000 0.0000 -163814.6995 0.0000 -163814.6995 -163814.6995 0.0000 19500.5183 -4833.6500 431909.7779 19500.5183 -4833.6500 LINE MINIMIZER BRACKET: DX 7.15664e-07 7.95182e-07 DU -0.0401185 0.0187864 DUDX 147.222 173.294 202.214 PRESSURE: 949 19442.3 -20.8748 98.9919 -39.2239 19668 31.1239 126.294 43.5994 19391.2 GPRESSURE: 949 -4903.4 -85.0125 17.6297 -94.6372 -4743.46 19.7406 20.5317 53.0046 -4854.13 ENERGY: 949 70.0691 212.3861 665.2062 7.1200 -183345.3450 18553.2488 22.5743 0.0000 0.0000 -163814.7405 0.0000 -163814.7405 -163814.7405 0.0000 19500.5080 -4833.6622 431909.7779 19500.5080 -4833.6622 LINE MINIMIZER REDUCING GRADIENT FROM 35495 TO 35.495 PRESSURE: 950 19475.3 -6.92233 107.496 -24.6735 19702.3 38.2626 135.633 50.6865 19431.8 GPRESSURE: 950 -4877.74 -69.2508 25.9764 -83.6988 -4724.32 23.1537 32.6887 69.3521 -4822.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 79.6821 217.7035 665.3049 7.3625 -183419.1852 18595.7623 22.5800 0.0000 0.0000 -163830.7899 0.0000 -163830.7899 -163830.7899 0.0000 19536.4495 -4808.2867 431909.7779 19536.4495 -4808.2867 PRESSURE: 951 19507.4 8.83985 115.56 -8.31279 19732.6 44.7941 144.531 57.1661 19474.1 GPRESSURE: 951 -4851.15 -51.7321 34.271 -70.3368 -4706.72 26.5714 45.2081 85.7079 -4788.46 ENERGY: 951 152.7686 243.2746 666.1261 9.1125 -183470.5687 18649.6726 22.6690 0.0000 0.0000 -163726.9452 0.0000 -163726.9452 -163726.9452 0.0000 19571.3453 -4782.1115 431909.7779 19571.3453 -4782.1115 LINE MINIMIZER BRACKET: DX 0.0021258 0.0021258 DU -16.0495 103.845 DUDX -35495 20485.4 77518.9 PRESSURE: 952 19463.4 -12.232 104.441 -30.2002 19690.3 35.7346 132.272 48.1756 19416.8 GPRESSURE: 952 -4887.16 -75.2348 22.9316 -87.9612 -4731.06 21.9277 28.2044 63.3844 -4834.52 ENERGY: 952 68.8068 213.4125 665.1864 7.0994 -183394.8086 18578.9948 22.5682 0.0000 0.0000 -163838.7405 0.0000 -163838.7405 -163838.7405 0.0000 19523.4986 -4817.5797 431909.7779 19523.4986 -4817.5797 LINE MINIMIZER BRACKET: DX 0.00134914 0.000776661 DU -24.0001 7.95057 DUDX -35495 -89.8719 20485.4 PRESSURE: 953 19464.6 -11.6996 104.747 -29.6481 19691.5 35.9836 132.611 48.4261 19418.3 GPRESSURE: 953 -4886.22 -74.6357 23.2316 -87.5385 -4730.36 22.0394 28.6479 63.9755 -4833.35 ENERGY: 953 69.5128 213.7197 665.1941 7.1166 -183397.3550 18580.6109 22.5689 0.0000 0.0000 -163838.6319 0.0000 -163838.6319 -163838.6319 0.0000 19524.8105 -4816.6427 431909.7779 19524.8105 -4816.6427 LINE MINIMIZER BRACKET: DX 0.00134914 7.76661e-05 DU -24.0001 0.108661 DUDX -35495 -89.8719 1960.54 PRESSURE: 954 19463.5 -12.1738 104.486 -30.1402 19690.4 35.7543 132.322 48.1983 19417 GPRESSURE: 954 -4887.03 -75.1705 22.9757 -87.9189 -4730.97 21.933 28.2639 63.4424 -4834.38 ENERGY: 954 68.8736 213.4420 665.1872 7.1010 -183394.9998 18579.1644 22.5683 0.0000 0.0000 -163838.6634 0.0000 -163838.6634 -163838.6634 0.0000 19523.6556 -4817.4587 431909.7779 19523.6556 -4817.4587 LINE MINIMIZER BRACKET: DX 0.00134914 7.76661e-06 DU -24.0001 0.0771069 DUDX -35495 -89.8719 115.156 PRESSURE: 955 19463.4 -12.2232 104.441 -30.1923 19690.3 35.7387 132.274 48.1832 19416.9 GPRESSURE: 955 -4887.15 -75.2239 22.9297 -87.9546 -4731.05 21.9291 28.2067 63.3962 -4834.51 ENERGY: 955 68.8135 213.4154 665.1865 7.0995 -183394.8410 18579.0117 22.5682 0.0000 0.0000 -163838.7462 0.0000 -163838.7462 -163838.7462 0.0000 19523.5130 -4817.5690 431909.7779 19523.5130 -4817.5690 LINE MINIMIZER BRACKET: DX 7.76661e-07 6.98995e-06 DU -0.00571316 0.0828201 DUDX -89.8719 -69.3365 115.156 PRESSURE: 956 19463.4 -12.2203 104.444 -30.1885 19690.3 35.7361 132.277 48.1782 19416.9 GPRESSURE: 956 -4887.11 -75.2228 22.9306 -87.9527 -4731.03 21.9222 28.2119 63.3922 -4834.49 ENERGY: 956 68.8194 213.4180 665.1866 7.0997 -183394.8171 18579.0320 22.5682 0.0000 0.0000 -163838.6931 0.0000 -163838.6931 -163838.6931 0.0000 19523.5401 -4817.5443 431909.7779 19523.5401 -4817.5443 LINE MINIMIZER BRACKET: DX 7.76661e-07 6.98995e-07 DU -0.00571316 0.053125 DUDX -89.8719 -69.3365 -50.8246 PRESSURE: 957 19463.4 -12.2237 104.442 -30.1923 19690.3 35.7385 132.274 48.1831 19416.9 GPRESSURE: 957 -4887.15 -75.2244 22.9301 -87.9546 -4731.05 21.9289 28.2065 63.3961 -4834.51 ENERGY: 957 68.8135 213.4154 665.1865 7.0995 -183394.8430 18579.0119 22.5682 0.0000 0.0000 -163838.7480 0.0000 -163838.7480 -163838.7480 0.0000 19523.5130 -4817.5690 431909.7779 19523.5130 -4817.5690 LINE MINIMIZER REDUCING GRADIENT FROM 39988.4 TO 39.9884 PRESSURE: 958 19538.9 -27.2284 98.012 -44.3457 19729.9 36.8654 126.812 49.2098 19447 GPRESSURE: 958 -4828.68 -96.3231 12.389 -113.185 -4713.44 22.394 31.6307 66.7237 -4828.6 ENERGY: 958 81.5660 214.8475 665.1037 6.8998 -183472.9741 18623.3823 22.6299 0.0000 0.0000 -163858.5449 0.0000 -163858.5449 -163858.5449 0.0000 19571.9437 -4790.2423 431909.7779 19571.9437 -4790.2423 PRESSURE: 959 19614.8 -42.1697 91.2965 -58.4362 19767.6 37.3342 121.064 49.5772 19480.1 GPRESSURE: 959 -4768.21 -117.432 1.54797 -137.746 -4695.41 23.0045 35.3739 70.1759 -4817.74 ENERGY: 959 152.9061 236.7226 665.8239 7.8815 -183526.5768 18680.2065 22.7928 0.0000 0.0000 -163760.2434 0.0000 -163760.2434 -163760.2434 0.0000 19620.8050 -4760.4550 431909.7779 19620.8050 -4760.4550 LINE MINIMIZER BRACKET: DX 0.00195233 0.00195233 DU -19.7969 98.3014 DUDX -39988.4 19901.8 81094.3 PRESSURE: 960 19514 -22.2713 100.196 -39.6706 19717 36.5653 128.674 48.9428 19436.8 GPRESSURE: 960 -4848.15 -89.358 15.949 -104.894 -4719.25 22.2311 30.4699 65.6108 -4831.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 70.8428 212.1160 665.0445 6.8357 -183449.7699 18607.4029 22.5983 0.0000 0.0000 -163864.9298 0.0000 -163864.9298 -163864.9298 0.0000 19555.9279 -4799.4772 431909.7779 19555.9279 -4799.4772 LINE MINIMIZER BRACKET: DX 0.00130565 0.000646675 DU -26.1818 6.38491 DUDX -39988.4 -82.6193 19901.8 PRESSURE: 961 19516.5 -22.7591 99.9829 -40.1311 19718.4 36.6026 128.495 48.9774 19437.8 GPRESSURE: 961 -4846.22 -90.049 15.5965 -105.713 -4718.64 22.2545 30.5916 65.7263 -4830.8 ENERGY: 961 71.6255 212.2881 665.0467 6.8363 -183452.2021 18608.9461 22.6009 0.0000 0.0000 -163864.8584 0.0000 -163864.8584 -163864.8584 0.0000 19557.5408 -4798.5545 431909.7779 19557.5408 -4798.5545 LINE MINIMIZER BRACKET: DX 0.00130565 6.46675e-05 DU -26.1818 0.071356 DUDX -39988.4 -82.6193 1908.43 PRESSURE: 962 19514.2 -22.3137 100.176 -39.7095 19717.2 36.5722 128.66 48.9515 19436.9 GPRESSURE: 962 -4847.96 -89.4172 15.917 -104.968 -4719.2 22.2391 30.4798 65.6271 -4831 ENERGY: 962 70.9182 212.1322 665.0447 6.8357 -183450.0352 18607.5610 22.5985 0.0000 0.0000 -163864.9450 0.0000 -163864.9450 -163864.9450 0.0000 19556.0865 -4799.3876 431909.7779 19556.0865 -4799.3876 LINE MINIMIZER BRACKET: DX 6.46675e-06 5.82007e-05 DU -0.0151909 0.0865469 DUDX -82.6193 116.928 1908.43 PRESSURE: 963 19514.2 -22.3102 100.176 -39.7067 19717.2 36.5709 128.659 48.9499 19436.9 GPRESSURE: 963 -4847.99 -89.4142 15.9143 -104.962 -4719.2 22.2382 30.4798 65.6237 -4831.01 ENERGY: 963 70.9106 212.1305 665.0446 6.8357 -183450.0056 18607.5443 22.5985 0.0000 0.0000 -163864.9413 0.0000 -163864.9413 -163864.9413 0.0000 19556.0717 -4799.3959 431909.7779 19556.0717 -4799.3959 LINE MINIMIZER BRACKET: DX 6.46675e-07 5.82007e-05 DU -0.00367647 0.0865469 DUDX 96.8428 116.928 1908.43 PRESSURE: 964 19514.2 -22.3137 100.176 -39.7097 19717.2 36.5727 128.66 48.9514 19436.9 GPRESSURE: 964 -4847.96 -89.4172 15.9171 -104.969 -4719.2 22.2395 30.4801 65.6269 -4831 ENERGY: 964 70.9182 212.1322 665.0447 6.8357 -183450.0359 18607.5611 22.5985 0.0000 0.0000 -163864.9456 0.0000 -163864.9456 -163864.9456 0.0000 19556.0864 -4799.3877 431909.7779 19556.0864 -4799.3877 LINE MINIMIZER REDUCING GRADIENT FROM 35635.7 TO 35.6357 PRESSURE: 965 19545.7 -6.64111 104.138 -23.3722 19766.9 49.3346 133.516 61.5652 19473.6 GPRESSURE: 965 -4837.78 -71.982 19.808 -84.9004 -4677.7 40.717 39.6125 81.2275 -4803.33 ENERGY: 965 81.1038 219.9477 664.2642 7.4041 -183527.0817 18650.6843 22.7437 0.0000 0.0000 -163880.9338 0.0000 -163880.9338 -163880.9338 0.0000 19595.4039 -4772.9368 431909.7779 19595.4039 -4772.9368 PRESSURE: 966 19576.8 8.82425 108.009 -7.24071 19812.9 58.6311 138.282 70.7171 19511.5 GPRESSURE: 966 -4826.46 -55.0622 24.011 -64.8906 -4637.77 56.9002 49.6716 94.4379 -4773.14 ENERGY: 966 153.4172 246.2596 664.3467 9.6887 -183581.2000 18704.7921 23.0011 0.0000 0.0000 -163779.6945 0.0000 -163779.6945 -163779.6945 0.0000 19633.7078 -4745.7900 431909.7779 19633.7078 -4745.7900 LINE MINIMIZER BRACKET: DX 0.00207015 0.00207015 DU -15.9882 101.239 DUDX -35635.7 20427.7 77556 PRESSURE: 967 19534.4 -12.31 102.689 -29.2813 19749.4 45.1035 131.742 57.3867 19460.2 GPRESSURE: 967 -4841.51 -78.2694 18.3551 -92.1729 -4692.51 34.2756 36.1613 75.8379 -4813.58 ENERGY: 967 70.2408 214.9592 664.4527 7.0010 -183501.7377 18633.8537 22.6781 0.0000 0.0000 -163888.5522 0.0000 -163888.5522 -163888.5522 0.0000 19581.3255 -4782.5341 431909.7779 19581.3255 -4782.5341 LINE MINIMIZER BRACKET: DX 0.00131905 0.000751101 DU -23.6066 7.6184 DUDX -35635.7 -41.8264 20427.7 PRESSURE: 968 19535.5 -11.744 102.842 -28.6929 19751.2 45.5422 131.928 57.8182 19461.5 GPRESSURE: 968 -4841.15 -77.6426 18.5069 -91.4434 -4691.01 34.928 36.5077 76.3878 -4812.57 ENERGY: 968 70.9593 215.3479 664.4290 7.0311 -183504.4000 18635.4768 22.6840 0.0000 0.0000 -163888.4717 0.0000 -163888.4717 -163888.4717 0.0000 19582.7409 -4781.5762 431909.7779 19582.7409 -4781.5762 LINE MINIMIZER BRACKET: DX 0.00131905 7.51101e-05 DU -23.6066 0.0804783 DUDX -35635.7 -41.8264 1997.87 PRESSURE: 969 19534.5 -12.2585 102.709 -29.2287 19749.5 45.1523 131.766 57.4346 19460.4 GPRESSURE: 969 -4841.49 -78.2113 18.3682 -92.105 -4692.36 34.3453 36.2037 75.901 -4813.47 ENERGY: 969 70.3090 214.9970 664.4503 7.0039 -183502.0096 18634.0138 22.6787 0.0000 0.0000 -163888.5570 0.0000 -163888.5570 -163888.5570 0.0000 19581.4648 -4782.4405 431909.7779 19581.4648 -4782.4405 LINE MINIMIZER BRACKET: DX 7.51101e-06 6.75991e-05 DU -0.00477529 0.0852536 DUDX -41.8264 162.115 1997.87 PRESSURE: 970 19534.5 -12.2638 102.706 -29.2343 19749.5 45.1467 131.763 57.4309 19460.3 GPRESSURE: 970 -4841.5 -78.217 18.3686 -92.1145 -4692.36 34.3362 36.194 75.8951 -4813.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 70.3021 214.9932 664.4505 7.0036 -183501.9629 18633.9976 22.6786 0.0000 0.0000 -163888.5374 0.0000 -163888.5374 -163888.5374 0.0000 19581.4561 -4782.4459 431909.7779 19581.4561 -4782.4459 LINE MINIMIZER BRACKET: DX 7.63047e-07 6.75991e-05 DU -0.0195872 0.0852536 DUDX 141.194 162.115 1997.87 PRESSURE: 971 19534.5 -12.26 102.709 -29.2284 19749.5 45.1521 131.766 57.4353 19460.4 GPRESSURE: 971 -4841.49 -78.2127 18.368 -92.1048 -4692.36 34.3451 36.2034 75.9017 -4813.47 ENERGY: 971 70.3090 214.9970 664.4503 7.0039 -183502.0070 18634.0137 22.6787 0.0000 0.0000 -163888.5545 0.0000 -163888.5545 -163888.5545 0.0000 19581.4645 -4782.4409 431909.7779 19581.4645 -4782.4409 LINE MINIMIZER REDUCING GRADIENT FROM 37693.4 TO 37.6934 PRESSURE: 972 19543.9 -23.3356 110.679 -39.685 19748.2 39.6166 140.72 51.7567 19495.3 GPRESSURE: 972 -4844.71 -87.1451 22.8101 -104.622 -4708.94 25.4709 41.0218 68.6663 -4780.74 ENERGY: 972 78.3189 216.9288 664.0297 7.5400 -183570.9202 18673.9730 22.7303 0.0000 0.0000 -163907.3994 0.0000 -163907.3994 -163907.3994 0.0000 19595.7986 -4778.1292 431909.7779 19595.7986 -4778.1292 PRESSURE: 973 19554.9 -33.8504 118.058 -49.5849 19742.6 31.762 149.082 43.7586 19530.4 GPRESSURE: 973 -4845.1 -96.1486 26.5378 -116.843 -4727.06 14.3748 45.5428 59.0856 -4746.17 ENERGY: 973 140.9683 234.4432 664.3310 9.4514 -183618.6665 18723.3763 22.8558 0.0000 0.0000 -163823.2404 0.0000 -163823.2404 -163823.2404 0.0000 19609.2853 -4772.7775 431909.7779 19609.2853 -4772.7775 LINE MINIMIZER BRACKET: DX 0.00184907 0.00184907 DU -18.845 84.159 DUDX -37693.4 17505.6 73619.7 PRESSURE: 974 19540.8 -19.8949 108.241 -36.4422 19749.1 41.612 137.97 53.7971 19484.3 GPRESSURE: 974 -4843.94 -84.326 21.5174 -100.692 -4703.45 28.5205 39.5369 71.2038 -4791.24 ENERGY: 974 69.8694 214.6412 664.0896 7.2224 -183551.3921 18660.3917 22.7060 0.0000 0.0000 -163912.4718 0.0000 -163912.4718 -163912.4718 0.0000 19591.4106 -4779.5453 431909.7779 19591.4106 -4779.5453 LINE MINIMIZER BRACKET: DX 0.00126473 0.000584337 DU -23.9173 5.07236 DUDX -37693.4 -44.9776 17505.6 PRESSURE: 975 19541.1 -20.2325 108.483 -36.7597 19749.1 41.4231 138.244 53.6042 19485.4 GPRESSURE: 975 -4844.01 -84.5982 21.6448 -101.073 -4703.98 28.228 39.6856 70.9593 -4790.19 ENERGY: 975 70.4684 214.7996 664.0807 7.2480 -183553.4151 18661.7104 22.7081 0.0000 0.0000 -163912.3999 0.0000 -163912.3999 -163912.3999 0.0000 19591.8665 -4779.3943 431909.7779 19591.8665 -4779.3943 LINE MINIMIZER BRACKET: DX 0.00126473 5.84337e-05 DU -23.9173 0.0718872 DUDX -37693.4 -44.9776 1704.76 PRESSURE: 976 19540.8 -19.9206 108.259 -36.4656 19749.1 41.6041 137.991 53.7888 19484.4 GPRESSURE: 976 -4843.94 -84.3439 21.527 -100.72 -4703.5 28.5037 39.5461 71.1846 -4791.14 ENERGY: 976 69.9268 214.6563 664.0887 7.2249 -183551.5957 18660.5221 22.7062 0.0000 0.0000 -163912.4706 0.0000 -163912.4706 -163912.4706 0.0000 19591.4590 -4779.5288 431909.7779 19591.4590 -4779.5288 LINE MINIMIZER BRACKET: DX 0.00126473 5.84337e-06 DU -23.9173 0.00114795 DUDX -37693.4 -44.9776 130.069 PRESSURE: 977 19540.8 -19.8979 108.241 -36.446 19749.1 41.6129 137.973 53.7959 19484.3 GPRESSURE: 977 -4843.94 -84.3229 21.5177 -100.695 -4703.46 28.518 39.5382 71.2005 -4791.24 ENERGY: 977 69.8751 214.6427 664.0895 7.2227 -183551.4197 18660.4030 22.7060 0.0000 0.0000 -163912.4807 0.0000 -163912.4807 -163912.4807 0.0000 19591.4140 -4779.5449 431909.7779 19591.4140 -4779.5449 LINE MINIMIZER BRACKET: DX 5.84337e-07 5.25903e-06 DU -0.00894123 0.0100892 DUDX -44.9776 -27.5794 130.069 LINE MINIMIZER REDUCING GRADIENT FROM 39438.4 TO 39.4384 PRESSURE: 978 19558.1 -23.7711 105.187 -39.2167 19809 48.2111 135.827 60.1793 19495.6 GPRESSURE: 978 -4830.06 -89.7791 6.16331 -101.403 -4631.61 34.4574 36.5212 79.0164 -4780.57 ENERGY: 978 77.9219 212.7069 664.2834 7.1007 -183615.8082 18697.6394 22.7499 0.0000 0.0000 -163933.4059 0.0000 -163933.4059 -163933.4059 0.0000 19620.9145 -4747.4171 431909.7779 19620.9145 -4747.4171 PRESSURE: 979 19576 -27.7891 101.445 -42.1361 19863.9 53.4344 132.993 65.187 19509.1 GPRESSURE: 979 -4813.85 -95.6823 -9.66408 -102.324 -4562.55 39.6625 33.4085 85.9329 -4765.77 ENERGY: 979 132.8239 225.9926 665.2070 8.0303 -183660.4810 18743.3292 22.8722 0.0000 0.0000 -163862.2258 0.0000 -163862.2258 -163862.2258 0.0000 19649.6522 -4714.0593 431909.7779 19649.6522 -4714.0593 LINE MINIMIZER BRACKET: DX 0.00168687 0.00168687 DU -20.9252 71.1801 DUDX -39438.4 14763.6 69831.6 PRESSURE: 980 19553.4 -22.7189 106.088 -38.4637 19793.3 46.5475 136.48 58.5735 19492.3 GPRESSURE: 980 -4834.05 -88.2791 10.4036 -101.194 -4650.83 32.9151 37.3344 76.9711 -4783.86 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 71.1020 211.7238 664.1628 7.0290 -183600.2410 18686.7325 22.7303 0.0000 0.0000 -163936.7607 0.0000 -163936.7607 -163936.7607 0.0000 19612.9948 -4756.2424 431909.7779 19612.9948 -4756.2424 LINE MINIMIZER BRACKET: DX 0.00122854 0.000458332 DU -24.28 3.35478 DUDX -39438.4 -56.1225 14763.6 PRESSURE: 981 19553.9 -22.8242 106 -38.5392 19794.8 46.7192 136.42 58.7405 19492.7 GPRESSURE: 981 -4833.65 -88.427 9.98694 -101.214 -4648.91 33.0749 37.258 77.1796 -4783.53 ENERGY: 981 71.6283 211.7713 664.1728 7.0327 -183601.8619 18687.7955 22.7320 0.0000 0.0000 -163936.7294 0.0000 -163936.7294 -163936.7294 0.0000 19613.7918 -4755.3610 431909.7779 19613.7918 -4755.3610 LINE MINIMIZER BRACKET: DX 0.00122854 4.58332e-05 DU -24.28 0.031292 DUDX -39438.4 -56.1225 1421.25 PRESSURE: 982 19553.4 -22.7251 106.086 -38.4701 19793.4 46.5701 136.48 58.5972 19492.4 GPRESSURE: 982 -4834.01 -88.2913 10.3669 -101.199 -4650.63 32.9363 37.3355 76.9966 -4783.82 ENERGY: 982 71.1531 211.7280 664.1638 7.0293 -183600.4105 18686.8376 22.7304 0.0000 0.0000 -163936.7683 0.0000 -163936.7683 -163936.7683 0.0000 19613.0767 -4756.1534 431909.7779 19613.0767 -4756.1534 LINE MINIMIZER BRACKET: DX 4.58332e-06 4.12499e-05 DU -0.00757182 0.0388639 DUDX -56.1225 91.376 1421.25 PRESSURE: 983 19553.4 -22.7216 106.083 -38.4651 19793.4 46.5648 136.477 58.5926 19492.4 GPRESSURE: 983 -4834 -88.2859 10.3681 -101.195 -4650.66 32.9335 37.3279 76.9909 -4783.81 ENERGY: 983 71.1479 211.7276 664.1637 7.0293 -183600.3804 18686.8292 22.7304 0.0000 0.0000 -163936.7522 0.0000 -163936.7522 -163936.7522 0.0000 19613.0720 -4756.1585 431909.7779 19613.0720 -4756.1585 LINE MINIMIZER BRACKET: DX 4.58332e-07 4.12499e-05 DU -0.0160734 0.0388639 DUDX 76.4076 91.376 1421.25 PRESSURE: 984 19553.4 -22.7251 106.086 -38.4698 19793.4 46.5704 136.48 58.5971 19492.4 GPRESSURE: 984 -4834.01 -88.2914 10.3667 -101.198 -4650.63 32.9366 37.3353 76.9965 -4783.82 ENERGY: 984 71.1531 211.7280 664.1638 7.0293 -183600.4108 18686.8378 22.7304 0.0000 0.0000 -163936.7684 0.0000 -163936.7684 -163936.7684 0.0000 19613.0764 -4756.1537 431909.7779 19613.0764 -4756.1537 LINE MINIMIZER REDUCING GRADIENT FROM 39051 TO 39.051 PRESSURE: 985 19574.7 -15.9386 110.958 -30.3226 19763.2 45.5474 142.073 57.1461 19504 GPRESSURE: 985 -4823.19 -82.3857 10.7456 -90.2674 -4698.29 30.0998 47.8935 73.1346 -4782.98 ENERGY: 985 74.2027 217.2340 664.1213 7.3215 -183665.2772 18722.3250 22.8031 0.0000 0.0000 -163957.2696 0.0000 -163957.2696 -163957.2696 0.0000 19613.9533 -4768.1503 431909.7779 19613.9533 -4768.1503 PRESSURE: 986 19596.4 -8.38731 114.956 -21.4119 19730.8 42.536 146.795 53.7141 19514.9 GPRESSURE: 986 -4810.65 -76.0542 10.7641 -78.565 -4746.34 26.1385 58.2863 67.9947 -4781.25 ENERGY: 986 120.1340 237.5672 664.8531 8.8557 -183711.9134 18765.6669 22.9546 0.0000 0.0000 -163891.8819 0.0000 -163891.8819 -163891.8819 0.0000 19614.0217 -4779.4137 431909.7779 19614.0217 -4779.4137 LINE MINIMIZER BRACKET: DX 0.00161639 0.00161639 DU -20.5012 65.3877 DUDX -39051 13750.5 67329.3 PRESSURE: 987 19569.1 -17.7761 109.768 -32.5132 19771.3 46.0167 140.696 57.7279 19501.1 GPRESSURE: 987 -4826.1 -83.9767 10.6937 -93.1807 -4685.8 30.9619 45.1467 74.277 -4783.26 ENERGY: 987 69.2939 214.3677 664.0607 7.1266 -183650.1428 18712.3789 22.7766 0.0000 0.0000 -163960.1383 0.0000 -163960.1383 -163960.1383 0.0000 19613.8416 -4765.0556 431909.7779 19613.8416 -4765.0556 LINE MINIMIZER BRACKET: DX 0.00119598 0.00042041 DU -23.37 2.86879 DUDX -39051 -67.0072 13750.5 PRESSURE: 988 19569.7 -17.5949 109.899 -32.2964 19770.5 45.982 140.85 57.6837 19501.4 GPRESSURE: 988 -4825.81 -83.8193 10.7138 -92.8924 -4687.06 30.8933 45.4347 74.1763 -4783.24 ENERGY: 988 69.6543 214.6089 664.0647 7.1423 -183651.7209 18713.3469 22.7790 0.0000 0.0000 -163960.1248 0.0000 -163960.1248 -163960.1248 0.0000 19613.8500 -4765.3720 431909.7779 19613.8500 -4765.3720 LINE MINIMIZER BRACKET: DX 0.00119598 4.2041e-05 DU -23.37 0.0135436 DUDX -39051 -67.0072 1311.1 PRESSURE: 989 19569.2 -17.7602 109.774 -32.4909 19771.2 46.0126 140.706 57.7228 19501.2 GPRESSURE: 989 -4826.07 -83.9625 10.6882 -93.1484 -4685.94 30.959 45.1698 74.2666 -4783.24 ENERGY: 989 69.3286 214.3914 664.0611 7.1282 -183650.2912 18712.4769 22.7768 0.0000 0.0000 -163960.1282 0.0000 -163960.1282 -163960.1282 0.0000 19613.8473 -4765.0825 431909.7779 19613.8473 -4765.0825 LINE MINIMIZER BRACKET: DX 0.00119598 4.2041e-06 DU -23.37 0.0101767 DUDX -39051 -67.0072 70.751 PRESSURE: 990 19569.1 -17.7714 109.765 -32.5088 19771.3 46.0148 140.694 57.7264 19501.1 GPRESSURE: 990 -4826.1 -83.9702 10.6898 -93.1765 -4685.81 30.9612 45.144 74.2747 -4783.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 69.2973 214.3700 664.0608 7.1268 -183650.1491 18712.3882 22.7766 0.0000 0.0000 -163960.1294 0.0000 -163960.1294 -163960.1294 0.0000 19613.8438 -4765.0577 431909.7779 19613.8438 -4765.0577 LINE MINIMIZER BRACKET: DX 0.00119598 4.2041e-07 DU -23.37 0.00895537 DUDX -39051 -67.0072 -53.3381 PRESSURE: 991 19569.1 -17.7771 109.767 -32.5141 19771.3 46.0159 140.697 57.7275 19501.1 GPRESSURE: 991 -4826.1 -83.9776 10.6929 -93.1817 -4685.8 30.9612 45.1471 74.2764 -4783.26 ENERGY: 991 69.2939 214.3677 664.0607 7.1266 -183650.1387 18712.3791 22.7766 0.0000 0.0000 -163960.1341 0.0000 -163960.1341 -163960.1341 0.0000 19613.8423 -4765.0550 431909.7779 19613.8423 -4765.0550 LINE MINIMIZER REDUCING GRADIENT FROM 31348.3 TO 31.3483 PRESSURE: 992 19605 -22.6773 108.99 -36.4151 19817 48.7695 140.65 59.8686 19536.5 GPRESSURE: 992 -4801.4 -93.2148 8.62649 -100.952 -4652.21 36.0932 42.7836 78.5537 -4755.98 ENERGY: 992 74.5986 216.3561 663.7940 7.5425 -183710.7877 18741.4441 22.7676 0.0000 0.0000 -163984.2848 0.0000 -163984.2848 -163984.2848 0.0000 19652.8429 -4736.5284 431909.7779 19652.8429 -4736.5284 PRESSURE: 993 19641.9 -27.7873 108.438 -40.529 19860.7 49.7327 140.83 60.2194 19572.7 GPRESSURE: 993 -4774.31 -102.771 7.08114 -108.726 -4618.76 40.0846 41.0967 81.5689 -4726.66 ENERGY: 993 113.9020 230.2446 664.2577 9.3714 -183754.4340 18777.5614 22.8267 0.0000 0.0000 -163936.2702 0.0000 -163936.2702 -163936.2702 0.0000 19691.7593 -4706.5741 431909.7779 19691.7593 -4706.5741 LINE MINIMIZER BRACKET: DX 0.00191073 0.00191073 DU -24.1507 48.0146 DUDX -31348.3 6174.47 44187.5 PRESSURE: 994 19599.1 -21.8652 109.102 -35.7663 19809.6 48.4408 140.642 59.641 19530.7 GPRESSURE: 994 -4805.59 -91.6834 8.94403 -99.6794 -4657.69 35.3341 43.1189 77.9429 -4760.58 ENERGY: 994 71.3974 215.2112 663.7896 7.3779 -183701.9791 18736.2182 22.7644 0.0000 0.0000 -163985.2204 0.0000 -163985.2204 -163985.2204 0.0000 19646.4693 -4741.2845 431909.7779 19646.4693 -4741.2845 LINE MINIMIZER BRACKET: DX 0.00159719 0.000313536 DU -25.0863 0.935632 DUDX -31348.3 -23.1105 6174.47 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 39468.4 TO 39.4684 PRESSURE: 995 19568.8 -11.658 110.016 -25.7656 19774.6 29.9909 141.738 41.336 19516.1 GPRESSURE: 995 -4840.72 -79.7185 7.36759 -81.0944 -4693.5 20.5201 48.2314 55.9165 -4778.97 ENERGY: 995 118.9432 219.6662 663.7933 6.8218 -183712.1750 18731.8394 22.7806 0.0000 0.0000 -163948.3305 0.0000 -163948.3305 -163948.3305 0.0000 19619.8182 -4771.0665 431909.7779 19619.8182 -4771.0665 LINE MINIMIZER BRACKET: DX 0 0.0017816 DU 0 36.8899 DUDX -39468.4 -39468.4 80966.4 PRESSURE: 996 19590.8 -18.4628 109.572 -32.4319 19802.1 43.3746 141.172 54.6206 19527.5 GPRESSURE: 996 -4814.93 -87.6579 8.62264 -93.4762 -4665.14 31.4264 44.9966 71.6729 -4764.63 ENERGY: 996 68.4628 212.2290 663.6506 6.9581 -183705.4216 18734.5881 22.7526 0.0000 0.0000 -163996.7804 0.0000 -163996.7804 -163996.7804 0.0000 19640.1504 -4748.2354 431909.7779 19640.1504 -4748.2354 LINE MINIMIZER BRACKET: DX 0.000584274 0.00119732 DU -11.56 48.45 DUDX -39468.4 18.183 80966.4 LINE MINIMIZER REDUCING GRADIENT FROM 20126.3 TO 20.1263 PRESSURE: 997 19566.5 -35.769 110.891 -49.9535 19853.4 38.5588 142.769 49.9417 19500.3 GPRESSURE: 997 -4855.63 -100.972 20.319 -108.816 -4610.12 28.118 43.8615 65.678 -4803.66 ENERGY: 997 138.8639 242.3130 665.9425 11.3583 -183747.5298 18714.6381 22.8616 0.0000 0.0000 -163951.5524 0.0000 -163951.5524 -163951.5524 0.0000 19640.0606 -4756.4717 431909.7779 19640.0606 -4756.4717 LINE MINIMIZER BRACKET: DX 0 0.00572891 DU 0 45.228 DUDX -20126.3 -20126.3 35922.2 PRESSURE: 998 19584.1 -25.1754 110.145 -39.223 19824.2 42.0531 141.844 53.3503 19519.4 GPRESSURE: 998 -4826.74 -92.8118 12.8634 -99.3394 -4641 30.4966 44.6702 69.7152 -4776.39 ENERGY: 998 71.5430 214.1737 663.7339 7.0818 -183722.4187 18725.6433 22.7500 0.0000 0.0000 -164017.4933 0.0000 -164017.4933 -164017.4933 0.0000 19642.5588 -4748.0460 431909.7779 19642.5588 -4748.0460 LINE MINIMIZER BRACKET: DX 0.00205742 0.0036715 DU -20.7128 65.9409 DUDX -20126.3 15.5262 35922.2 LINE MINIMIZER REDUCING GRADIENT FROM 54720.8 TO 54.7208 PRESSURE: 999 19566.1 -13.7299 102.091 -27.3647 19729.7 26.53 133.539 37.3889 19522 GPRESSURE: 999 -4862.69 -81.5157 11.2509 -84.2579 -4768.41 15.8026 30.9323 50.9276 -4786.46 ENERGY: 999 112.0010 227.2430 663.1480 8.2097 -183773.4998 18711.1846 22.6916 0.0000 0.0000 -164029.0219 0.0000 -164029.0219 -164029.0219 0.0000 19605.9289 -4805.8541 431909.7779 19605.9289 -4805.8541 PRESSURE: 1000 19566.1 -13.7302 102.092 -27.3642 19729.7 26.5302 133.539 37.3868 19522 GPRESSURE: 1000 -4862.69 -81.5161 11.2514 -84.2575 -4768.42 15.8029 30.9329 50.9258 -4786.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 112.0010 227.2430 663.1480 8.2097 -183773.4973 18711.1848 22.6916 0.0000 0.0000 -164029.0192 0.0000 -164029.0192 -164029.0192 0.0000 19605.9282 -4805.8547 431909.7779 19605.9282 -4805.8547 TCL: Setting parameter langevinpistontemp to 60 TCL: Running for 500 steps PRESSURE: 1200 300.185 -29.554 28.2335 -45.8792 362.976 26.9659 -17.6148 26.3236 389.317 GPRESSURE: 1200 360.984 -2.77201 35.6712 -35.4831 404.282 20.4871 -20.9444 21.2879 425.99 PRESSAVG: 1200 -78.1118 -31.3963 65.5479 -41.0764 34.4609 45.4386 61.3132 50.85 3.70218 GPRESSAVG: 1200 -77.6911 -31.6762 65.5971 -41.1912 34.6596 45.3 61.4223 50.8027 4.32469 ENERGY: 1200 97.4621 291.9237 673.3022 14.7676 -191630.8382 24486.9172 24.7407 0.0000 2468.3891 -163573.3356 30.3786 -166041.7247 -163570.2911 20.7902 350.8261 397.0854 384602.7114 -13.3162 -12.9023 TCL: Setting parameter langevintemp to 60 TCL: Setting parameter langevinpistontemp to 61 TCL: Running for 500 steps PRESSURE: 1600 -362.157 8.31547 -14.4369 100.775 -90.9915 70.0675 -27.8454 -1.01329 -145.344 GPRESSURE: 1600 -318.067 4.20637 6.5705 91.3249 -59.4773 76.7642 3.45902 8.47127 -85.6977 PRESSAVG: 1600 -104.341 -30.5512 2.06522 -12.7008 42.9563 -6.40424 6.88456 -0.253086 80.7378 GPRESSAVG: 1600 -104.348 -30.5185 2.2432 -12.6764 43.1357 -6.60883 6.78658 -0.255438 80.8668 ENERGY: 1600 105.0113 296.3518 678.9945 12.5704 -191935.0800 23691.7718 30.5386 0.0000 3463.5889 -163656.2527 42.6266 -167119.8416 -163651.9359 37.8493 -199.4975 -154.4141 381411.7490 6.4511 6.5513 PRESSURE: 2000 -55.8081 -37.8536 -28.5019 -44.8455 82.4439 84.3098 -19.3095 40.351 97.2954 GPRESSURE: 2000 -0.317139 -23.6673 -34.7452 -25.8643 109.963 89.0405 -14.1813 34.9303 146.266 PRESSAVG: 2000 -91.8256 -23.175 -25.656 -6.89745 42.704 42.9776 -28.5848 16.5399 47.8539 GPRESSAVG: 2000 -91.8543 -22.9317 -25.9566 -6.93338 42.6516 43.2838 -28.5547 16.5082 48.0296 TIMING: 2000 CPU: 74.3512, 0.0322689/step Wall: 74.3512, 0.0322689/step, 0 hours remaining, 160.968750 MB of memory in use. ENERGY: 2000 93.2592 298.3397 685.7221 14.1044 -192813.4987 23963.7073 31.3342 0.0000 3719.8283 -164007.2035 45.7801 -167727.0318 -163999.8650 44.4928 41.3104 85.3039 378989.3121 -0.4225 -0.3911 TCL: Setting parameter langevintemp to 61 TCL: Setting parameter langevinpistontemp to 62 TCL: Running for 500 steps PRESSURE: 2000 -55.7813 -40.0763 -29.719 -47.0681 83.6906 82.7542 -20.5267 38.7954 97.7254 GPRESSURE: 2000 0.00154701 -23.8497 -34.6996 -26.0467 109.842 89.0733 -14.1358 34.9632 146.269 ENERGY: 2000 93.2592 298.3397 685.7221 14.1044 -192813.4989 23963.7073 31.3342 0.0000 3719.6790 -164007.3531 45.7783 -167727.0321 -164000.7928 45.7783 41.8782 85.3708 378989.3121 41.8782 85.3708 LDB: ============= START OF LOAD BALANCING ============== 102.092 LDB: ============== END OF LOAD BALANCING =============== 102.092 LDB: =============== DONE WITH MIGRATION ================ 102.092 LDB: ============= START OF LOAD BALANCING ============== 103.714 LDB: ============== END OF LOAD BALANCING =============== 103.714 LDB: =============== DONE WITH MIGRATION ================ 103.714 PRESSURE: 2400 -45.7644 10.6074 -108.587 0.204653 134.985 126.663 -104.871 32.5635 4.4007 GPRESSURE: 2400 -20.5886 24.2463 -89.73 -19.4011 196.206 154.109 -140.161 11.7695 47.1466 PRESSAVG: 2400 -49.9945 10.0974 -29.3873 0.0978441 29.5033 43.1763 -27.7917 17.1483 22.2483 GPRESSAVG: 2400 -49.5209 9.70611 -29.1676 0.195376 29.4935 43.2702 -27.7956 16.6163 22.1962 TIMING: 2400 CPU: 87.3328, 0.0323038/step Wall: 87.3328, 0.0323038/step, 0.000897328 hours remaining, 160.972656 MB of memory in use. ENERGY: 2400 99.5078 292.3162 682.4494 11.9036 -193319.3552 24113.4813 26.1158 0.0000 3869.0162 -164224.5649 47.6162 -168093.5811 -164216.2275 46.9003 31.2071 74.2545 378482.0299 0.5857 0.7229 TCL: Setting parameter langevintemp to 62 TCL: Setting parameter langevinpistontemp to 63 TCL: Running for 500 steps PRESSURE: 2800 -264.549 -106.377 -70.4511 -135.51 -155.924 125.931 -66.6024 94.9361 52.1314 GPRESSURE: 2800 -208.712 -118.768 -58.5301 -137.518 -100.403 85.2182 -54.3116 81.1744 67.2853 PRESSAVG: 2800 -16.4147 -24.216 -45.6948 -46.9211 -9.18687 41.4873 -65.7317 10.434 28.6334 GPRESSAVG: 2800 -16.7425 -24.269 -46.1001 -46.4416 -8.55508 41.0781 -65.5649 11.1717 28.6671 ENERGY: 2800 90.3271 294.4505 688.0766 14.4788 -193330.2745 23943.0799 26.3141 0.0000 4036.6741 -164236.8735 49.6795 -168273.5476 -164226.5626 48.5669 -122.7803 -80.6099 377798.8893 1.0106 1.1232 TCL: Setting parameter langevintemp to 63 TCL: Setting parameter langevinpistontemp to 64 TCL: Running for 500 steps PRESSURE: 3200 -60.7349 -5.77365 -40.4297 -42.8565 -115.209 44.5261 -77.098 -1.83504 -14.8198 GPRESSURE: 3200 -30.6772 32.3315 -20.5458 -28.9765 -47.9589 38.1356 -83.2352 1.58467 19.4808 PRESSAVG: 3200 -23.3607 4.59302 -71.064 -25.2362 -10.4791 36.9411 -81.5555 4.14711 30.104 GPRESSAVG: 3200 -23.1099 4.31299 -71.574 -25.1312 -10.7491 37.179 -81.664 3.75199 30.435 ENERGY: 3200 91.2619 300.3650 680.9894 13.5378 -193375.6760 23952.5071 26.3806 0.0000 4112.7850 -164197.8493 50.6162 -168310.6343 -164187.5233 50.1239 -63.5878 -19.7184 377589.4021 -1.2453 -1.1413 TCL: Setting parameter langevintemp to 64 TCL: Setting parameter langevinpistontemp to 65 TCL: Running for 500 steps PRESSURE: 3600 -7.0041 -3.5538 -19.8862 -51.5639 -216.018 -21.3011 -35.1215 -35.2765 -94.2418 GPRESSURE: 3600 26.4448 9.07761 0.356911 -57.8416 -163.027 -27.232 -61.7438 -78.0958 -47.3185 PRESSAVG: 3600 -2.75909 -2.13911 -85.7886 -27.5948 -54.7145 47.0061 -107.805 3.00342 53.4963 GPRESSAVG: 3600 -2.45793 -1.90524 -85.196 -27.6129 -54.7031 46.8265 -107.965 3.39841 53.5077 ENERGY: 3600 99.4066 307.3565 675.6913 13.7561 -193427.7050 23957.7878 27.3666 0.0000 4223.1161 -164123.2240 51.9741 -168346.3400 -164112.8145 51.3376 -105.7546 -61.3002 377232.7409 -1.3258 -1.2178 PRESSURE: 4000 53.5651 -64.8573 -179.435 -91.8478 129.507 -1.10389 -144.689 -50.6152 -44.2418 GPRESSURE: 4000 106.653 -107.334 -101.488 -57.6911 165.882 24.3287 -204.069 -55.0935 -23.2099 PRESSAVG: 4000 43.9765 -15.2414 -91.0093 -53.5767 -59.6756 70.9315 -100.051 29.3471 18.3446 GPRESSAVG: 4000 43.9089 -15.3193 -91.4184 -53.9454 -59.5142 70.8756 -99.8756 29.224 18.293 TIMING: 4000 CPU: 139.19, 0.0322968/step Wall: 139.19, 0.0322968/step, 0 hours remaining, 161.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 94.4859 302.9346 681.4857 16.4343 -193612.4434 24172.0110 30.2713 0.0000 4350.3887 -163964.4319 53.5404 -168314.8206 -163954.0881 52.8983 46.2768 83.1084 377369.1103 0.8818 0.8959 TCL: Setting parameter langevintemp to 65 TCL: Setting parameter langevinpistontemp to 66 TCL: Running for 500 steps PRESSURE: 4000 51.4275 -64.6217 -180.682 -91.6123 125.736 0.0611112 -145.935 -49.4502 -48.6929 GPRESSURE: 4000 106.631 -107.265 -101.679 -57.6223 165.748 24.3316 -204.26 -55.0906 -23.3053 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 94.4859 302.9346 681.4857 16.4343 -193612.4429 24172.0109 30.2713 0.0000 4350.2301 -163964.5902 53.5385 -168314.8202 -163953.8080 53.5385 42.8235 83.0245 377369.1103 42.8235 83.0245 LDB: ============= START OF LOAD BALANCING ============== 166.815 LDB: ============== END OF LOAD BALANCING =============== 166.815 LDB: =============== DONE WITH MIGRATION ================ 166.815 LDB: ============= START OF LOAD BALANCING ============== 168.42 LDB: ============== END OF LOAD BALANCING =============== 168.42 LDB: =============== DONE WITH MIGRATION ================ 168.42 PRESSURE: 4400 146.24 -11.3297 -16.6797 -27.4597 120.428 132.157 1.02833 61.3805 165.791 GPRESSURE: 4400 196.091 13.7649 -33.8039 -28.7522 157.251 118.298 31.4465 78.3757 202.181 PRESSAVG: 4400 79.7539 -10.7706 -75.5627 -34.4702 -93.1178 46.442 -75.6808 2.72645 16.5733 GPRESSAVG: 4400 79.6631 -10.6345 -75.133 -34.3567 -93.1802 46.6733 -75.9535 2.61064 16.7425 TIMING: 4400 CPU: 152.116, 0.032165/step Wall: 152.116, 0.032165/step, 0.000893471 hours remaining, 167.066406 MB of memory in use. ENERGY: 4400 99.1203 304.5766 682.1337 15.5108 -193498.6379 24165.4017 26.5803 0.0000 4530.6983 -163674.6163 55.7595 -168205.3145 -163663.1147 54.8983 144.1528 185.1742 377218.0940 1.0698 1.0751 TCL: Setting parameter langevintemp to 66 TCL: Setting parameter langevinpistontemp to 67 TCL: Running for 500 steps PRESSURE: 4800 -46.9742 -24.5474 -100.33 -58.5854 -64.0032 -33.6085 -108.782 -49.1021 148.958 GPRESSURE: 4800 -5.73565 -55.1125 -149.082 -22.4082 -19.9355 -64.7563 -108.966 -41.3705 186.329 PRESSAVG: 4800 21.7351 9.07419 -67.2743 -27.6192 -85.6791 24.077 -70.2195 -22.0307 72.4028 GPRESSAVG: 4800 21.5263 9.27494 -67.5945 -27.9544 -85.2552 24.089 -69.9012 -21.6235 72.6511 ENERGY: 4800 97.4335 307.3964 681.3025 13.4528 -193332.3541 24044.9685 28.9289 0.0000 4651.4924 -163507.3790 57.2461 -168158.8715 -163495.4723 56.6819 12.6601 53.5527 377678.4935 2.8196 2.9741 TCL: Setting parameter langevintemp to 67 TCL: Setting parameter langevinpistontemp to 68 TCL: Running for 500 steps PRESSURE: 5200 8.79266 -16.1751 -66.4068 -60.9385 -213.373 -16.92 -37.9236 -82.5744 -62.3926 GPRESSURE: 5200 62.0478 7.77338 -17.4177 -94.2938 -196.458 -33.3865 -58.9936 -64.2332 -5.53458 PRESSAVG: 5200 38.0461 -1.12208 -73.5123 -33.1705 -99.2061 30.8727 -70.5094 -14.8261 62.4232 GPRESSAVG: 5200 38.574 -1.27357 -73.8256 -33.1747 -99.4427 30.4566 -70.6948 -14.256 62.4111 ENERGY: 5200 100.2347 303.8887 682.0252 13.5542 -193170.2598 23906.5285 28.0127 0.0000 4771.3783 -163364.6374 58.7216 -168136.0157 -163351.1311 58.0577 -88.9909 -46.6483 377283.8738 0.4211 0.5141 TCL: Setting parameter langevintemp to 68 TCL: Setting parameter langevinpistontemp to 69 TCL: Running for 500 steps PRESSURE: 5600 -9.86055 34.6526 -44.8306 -44.3809 -31.4969 -71.8302 -93.9252 -114.593 72.9587 GPRESSURE: 5600 69.7527 39.2488 -43.414 -65.6231 -8.1669 -90.1997 -110.958 -75.2703 93.5074 PRESSAVG: 5600 58.3959 -3.71541 -82.7344 -53.495 -112.597 14.8781 -92.139 -40.1972 58.2269 GPRESSAVG: 5600 58.2315 -4.02414 -82.5029 -53.2092 -112.314 14.8583 -91.5743 -40.3599 58.3955 ENERGY: 5600 98.4166 309.6397 685.1705 14.0891 -193182.4454 23907.2982 28.5779 0.0000 4904.7836 -163234.4699 60.3634 -168139.2535 -163220.5907 59.2791 10.5337 51.6977 376926.1736 1.3421 1.4377 PRESSURE: 6000 -21.7759 11.3221 -71.5713 -25.8863 -194.009 32.1491 -48.5228 -33.8216 12.9481 GPRESSURE: 6000 24.8576 10.9573 -46.4802 -17.8491 -168.427 62.7739 -51.5892 -50.2423 61.3899 PRESSAVG: 6000 28.8735 14.7291 -95.4078 -37.2724 -116.967 31.643 -96.5486 -19.1025 89.267 GPRESSAVG: 6000 28.8871 14.4167 -95.6058 -37.1531 -116.888 31.9163 -96.991 -18.7437 88.9666 TIMING: 6000 CPU: 203.438, 0.031936/step Wall: 203.438, 0.031936/step, 0 hours remaining, 170.207031 MB of memory in use. ENERGY: 6000 99.7329 311.1802 675.7615 15.8276 -193046.3317 23866.3406 28.7155 0.0000 4963.7516 -163085.0218 61.0891 -168048.7734 -163071.1277 60.6297 -67.6121 -27.3932 377241.9606 0.3913 0.3220 TCL: Setting parameter langevintemp to 69 TCL: Setting parameter langevinpistontemp to 70 TCL: Running for 500 steps PRESSURE: 6000 -22.0116 9.1326 -70.7243 -28.0754 -195.062 29.0779 -47.6757 -36.8927 13.2505 GPRESSURE: 6000 25.097 10.8831 -46.3141 -17.9228 -168.526 62.8665 -51.423 -50.1497 61.5922 ENERGY: 6000 99.7329 311.1802 675.7615 15.8276 -193046.3315 23866.3406 28.7155 0.0000 4963.5845 -163085.1886 61.0871 -168048.7732 -163072.4926 61.0871 -67.9411 -27.2790 377241.9606 -67.9411 -27.2790 LDB: ============= START OF LOAD BALANCING ============== 230.869 LDB: ============== END OF LOAD BALANCING =============== 230.87 LDB: =============== DONE WITH MIGRATION ================ 230.87 LDB: ============= START OF LOAD BALANCING ============== 232.469 LDB: ============== END OF LOAD BALANCING =============== 232.469 LDB: =============== DONE WITH MIGRATION ================ 232.469 PRESSURE: 6400 9.0234 -89.1659 -115.419 -116.474 -17.8673 51.4557 -143.38 13.0037 89.8573 GPRESSURE: 6400 36.3195 -154.635 -103.511 -89.5654 38.8466 26.2282 -147.867 54.0534 134.267 PRESSAVG: 6400 22.7021 -14.4851 -79.8994 -47.0736 -88.0254 52.8344 -95.2381 -4.76 68.6531 GPRESSAVG: 6400 22.4046 -14.0602 -79.4976 -46.872 -88.1219 52.6737 -95.1985 -4.72314 69.0006 TIMING: 6400 CPU: 216.277, 0.0319481/step Wall: 216.277, 0.0319481/step, 0.000887447 hours remaining, 170.207031 MB of memory in use. ENERGY: 6400 102.3780 319.6660 684.0409 14.3380 -193022.5666 23937.1481 29.0494 0.0000 5056.2151 -162879.7311 62.2271 -167935.9463 -162865.3608 62.0289 27.0045 69.8110 377045.5474 1.1099 1.0944 TCL: Setting parameter langevintemp to 70 TCL: Setting parameter langevinpistontemp to 71 TCL: Running for 500 steps PRESSURE: 6800 67.8517 -77.6881 -16.985 -149.612 -216.136 56.2755 -35.6555 -15.8794 -66.6107 GPRESSURE: 6800 104.355 -87.7406 -1.17135 -112.96 -159.907 73.439 -58.5273 -49.6829 -31.3081 PRESSAVG: 6800 23.7625 -30.5601 -83.9012 -78.215 -100.002 41.4522 -92.9353 1.95707 82.2606 GPRESSAVG: 6800 24.3526 -30.5276 -84.0614 -77.9712 -99.9968 41.4969 -92.938 1.47288 82.2189 ENERGY: 6800 97.4695 313.5778 681.3344 13.1545 -192857.1400 23829.9164 27.2882 0.0000 5189.9903 -162704.4088 63.8735 -167894.3991 -162688.2834 63.4135 -71.6317 -28.9531 377324.7067 2.0070 2.1916 TCL: Setting parameter langevintemp to 71 TCL: Setting parameter langevinpistontemp to 72 TCL: Running for 500 steps PRESSURE: 7200 7.50689 -43.6784 -38.3362 -80.3018 -228.718 126.632 -47.5765 88.408 -153.882 GPRESSURE: 7200 36.3746 -55.5128 -72.9584 -84.9499 -183.956 125.931 51.4339 123.87 -103.93 PRESSAVG: 7200 37.2029 -21.7322 -90.2846 -70.2082 -90.479 -6.04775 -108.128 -59.0722 62.4308 GPRESSAVG: 7200 36.5754 -21.3937 -90.0279 -70.431 -89.8716 -6.01308 -108.366 -58.7716 62.8201 ENERGY: 7200 109.6907 313.0025 679.3989 14.9376 -192675.8249 23693.3792 28.5037 0.0000 5301.2949 -162535.6173 65.2433 -167836.9122 -162521.3093 64.8411 -125.0312 -83.8372 377405.5156 3.0516 3.1746 TCL: Setting parameter langevintemp to 72 TCL: Setting parameter langevinpistontemp to 73 TCL: Running for 500 steps PRESSURE: 7600 -45.629 0.191875 -136.2 -42.1581 -283.795 -21.8534 -184.142 -99.5774 -28.9943 GPRESSURE: 7600 -19.6609 -2.30435 -127.318 -35.6582 -216.552 -11.7281 -171.937 -95.2944 4.23477 PRESSAVG: 7600 24.7969 -23.5181 -86.6967 -67.1446 -97.1529 3.48208 -100.026 -42.092 67.5713 GPRESSAVG: 7600 25.3495 -23.5968 -86.4903 -67.4747 -97.2106 3.08803 -100.205 -42.0126 67.6211 ENERGY: 7600 92.9845 308.9279 681.4177 14.5536 -192676.3947 23691.8082 29.2520 0.0000 5435.5777 -162421.8730 66.8959 -167857.4507 -162405.8384 65.9276 -119.4726 -77.3262 377371.3302 -1.5949 -1.4133 PRESSURE: 8000 -26.6293 50.6097 -117.864 -13.2447 -273.631 2.93092 -99.6353 -68.3868 36.1164 GPRESSURE: 8000 5.59887 33.5199 -109.458 20.4732 -211.933 4.55996 -55.7376 -145.657 71.8187 PRESSAVG: 8000 10.1212 17.2391 -62.2502 -44.0657 -68.791 -7.81934 -82.9873 -55.1078 53.8209 GPRESSAVG: 8000 10.426 16.7353 -62.9379 -43.6091 -68.886 -7.75569 -82.5923 -55.1907 53.6075 TIMING: 8000 CPU: 267.559, 0.0319471/step Wall: 267.559, 0.0319471/step, 0 hours remaining, 170.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 104.2579 309.7310 683.0541 13.4201 -192624.1037 23717.2750 28.7845 0.0000 5460.4976 -162307.0835 67.2026 -167767.5811 -162291.6535 66.8889 -88.0479 -44.8386 377236.4257 -1.6163 -1.6175 TCL: Setting parameter langevintemp to 73 TCL: Setting parameter langevinpistontemp to 74 TCL: Running for 500 steps PRESSURE: 8000 -25.959 52.6621 -119.177 -11.1924 -271.878 1.74994 -100.948 -69.5683 35.9645 GPRESSURE: 8000 5.35057 33.5995 -109.509 20.5528 -211.726 4.40869 -55.7887 -145.809 72.1848 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 104.2579 309.7310 683.0541 13.4201 -192624.1040 23717.2749 28.7845 0.0000 5460.3197 -162307.2616 67.2004 -167767.5814 -162292.8580 67.2004 -87.2910 -44.7303 377236.4257 -87.2910 -44.7303 LDB: ============= START OF LOAD BALANCING ============== 294.872 LDB: ============== END OF LOAD BALANCING =============== 294.872 LDB: =============== DONE WITH MIGRATION ================ 294.872 LDB: ============= START OF LOAD BALANCING ============== 296.473 LDB: ============== END OF LOAD BALANCING =============== 296.473 LDB: =============== DONE WITH MIGRATION ================ 296.474 PRESSURE: 8400 118.668 -42.4749 57.6887 -71.5987 40.539 -66.0596 32.7921 -139.41 85.7147 GPRESSURE: 8400 158.314 -16.4814 76.1742 -81.3173 83.0602 -47.4494 20.8564 -159.301 127.02 PRESSAVG: 8400 -1.77522 -10.7927 -42.9207 -50.6714 -34.181 23.9818 -44.7454 -27.076 42.7507 GPRESSAVG: 8400 -1.99171 -10.4555 -42.5428 -50.8969 -34.1772 24.3812 -45.5265 -26.7202 42.9321 TIMING: 8400 CPU: 280.405, 0.0319671/step Wall: 280.405, 0.0319671/step, 0.000887975 hours remaining, 170.207031 MB of memory in use. ENERGY: 8400 102.5825 324.0499 684.4570 15.4054 -192889.4822 23953.3786 29.8981 0.0000 5554.9363 -162224.7745 68.3649 -167779.7108 -162209.5652 67.7172 81.6406 122.7980 376817.3620 2.2649 2.2544 TCL: Setting parameter langevintemp to 74 TCL: Setting parameter langevinpistontemp to 75 TCL: Running for 500 steps PRESSURE: 8800 -33.8345 -6.46184 -29.2684 -50.8907 -287.364 -22.434 -33.5098 -74.1415 108.849 GPRESSURE: 8800 -4.95197 51.5261 -44.4295 -51.0396 -224.016 -48.0185 -51.9412 -28.2376 138.763 PRESSAVG: 8800 15.4998 -19.7782 -42.9488 -54.2301 -68.2284 15.3823 -52.7295 -53.7651 61.5085 GPRESSAVG: 8800 16.0406 -19.4779 -42.6169 -54.7263 -68.1874 15.0415 -52.4812 -53.9352 61.3231 ENERGY: 8800 98.4284 322.9847 676.1544 13.9063 -192574.2458 23720.2681 29.4151 0.0000 5593.7014 -162119.3874 68.8420 -167713.0888 -162103.4610 68.5213 -70.7833 -30.0683 377357.9427 2.9266 3.0587 TCL: Setting parameter langevintemp to 75 TCL: Setting parameter langevinpistontemp to 76 TCL: Running for 500 steps PRESSURE: 9200 24.281 68.6225 -6.13482 55.1883 189.435 -20.6912 -1.27952 -78.4956 56.8053 GPRESSURE: 9200 96.7114 57.4686 1.12063 78.3005 188.315 -2.36542 -23.2457 -91.4973 118.588 PRESSAVG: 9200 38.2936 -6.85596 -29.6686 -57.663 -64.2713 -19.9611 -33.6255 -80.5184 32.9037 GPRESSAVG: 9200 37.5315 -6.98045 -28.9334 -57.056 -64.0558 -19.6882 -33.7589 -80.4705 33.6027 ENERGY: 9200 97.8736 322.3753 685.1471 14.8076 -192785.1359 23968.0083 26.5043 0.0000 5707.8629 -161962.5569 70.2469 -167670.4197 -161946.3020 69.5425 90.1738 134.5380 377207.6994 2.3087 2.3595 TCL: Setting parameter langevintemp to 76 TCL: Setting parameter langevinpistontemp to 77 TCL: Running for 500 steps PRESSURE: 9600 107.989 -17.1048 -50.9138 -58.5821 -224.651 31.0643 -37.2374 -10.3129 -113.381 GPRESSURE: 9600 115.209 -55.0194 -50.1347 -33.1358 -166.625 55.2801 -9.02497 -72.2544 -56.1724 PRESSAVG: 9600 40.553 -9.52465 -28.2344 -29.4166 -37.8972 -11.6192 -32.018 -55.6297 9.64787 GPRESSAVG: 9600 40.5463 -9.86468 -29.9673 -29.4081 -37.6635 -11.2339 -31.3803 -55.952 9.85622 ENERGY: 9600 109.3123 332.3161 680.9838 16.8592 -192479.9119 23728.0864 29.1296 0.0000 5738.5793 -161844.6452 70.6250 -167583.2245 -161828.7386 70.5944 -76.6811 -35.8628 377160.1296 4.1012 4.2463 PRESSURE: 10000 -43.3886 6.56773 -29.1683 -38.1103 -94.4224 6.16651 -31.4659 -21.7736 -93.4993 GPRESSURE: 10000 2.67593 26.979 -47.0681 -62.0371 -33.4214 27.3162 2.57714 -97.5475 -73.1639 PRESSAVG: 10000 36.4325 -6.8671 -21.5865 -50.4986 -82.8243 -15.9913 -28.8158 -67.0834 38.5961 GPRESSAVG: 10000 36.7356 -6.6859 -21.2377 -50.597 -82.7741 -16.2508 -29.1499 -66.9668 38.3541 TIMING: 10000 CPU: 331.691, 0.0319477/step Wall: 331.691, 0.0319477/step, 0 hours remaining, 175.035156 MB of memory in use. ENERGY: 10000 105.5212 325.2321 684.3138 16.3565 -192476.3895 23743.2980 24.3917 0.0000 5858.3846 -161718.8916 72.0994 -167577.2762 -161702.4049 71.5328 -77.1034 -34.6364 377303.0777 -2.5986 -2.5615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.028 seconds, 175.965 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.038 seconds, 176.012 MB of memory in use TCL: Setting parameter langevintemp to 77 TCL: Setting parameter langevinpistontemp to 78 TCL: Running for 500 steps PRESSURE: 10000 -46.1151 4.69435 -29.6414 -39.9841 -93.9657 5.82066 -31.9395 -22.1196 -94.7232 GPRESSURE: 10000 2.74503 26.8241 -47.0161 -62.1925 -33.2377 27.3284 2.62881 -97.5355 -73.3505 ENERGY: 10000 105.5212 325.2321 684.3138 16.3565 -192476.3893 23743.2980 24.3917 0.0000 5858.1993 -161719.0767 72.0971 -167577.2760 -161702.8660 72.0971 -78.2680 -34.6144 377303.0777 -78.2680 -34.6144 LDB: ============= START OF LOAD BALANCING ============== 358.956 LDB: ============== END OF LOAD BALANCING =============== 358.956 LDB: =============== DONE WITH MIGRATION ================ 358.956 LDB: ============= START OF LOAD BALANCING ============== 360.557 LDB: ============== END OF LOAD BALANCING =============== 360.557 LDB: =============== DONE WITH MIGRATION ================ 360.557 PRESSURE: 10400 -60.4969 -25.1333 -171.907 -66.5234 -159.782 -79.1526 -175.167 -114.792 -4.67648 GPRESSURE: 10400 -22.5552 -60.2923 -246.274 -69.0143 -133.652 -134.277 -172.312 -77.9653 46.8232 PRESSAVG: 10400 36.1681 17.8034 -42.6333 -35.2251 -79.6485 -16.6718 -44.1284 -56.7153 55.365 GPRESSAVG: 10400 36.1615 17.6198 -42.768 -34.8122 -79.5549 -16.9711 -43.3149 -56.6264 55.5416 TIMING: 10400 CPU: 344.61, 0.031951/step Wall: 344.61, 0.031951/step, 0.000887529 hours remaining, 177.972656 MB of memory in use. ENERGY: 10400 104.0441 330.7250 684.5145 15.9603 -192362.1222 23634.5318 29.2785 0.0000 5960.0727 -161602.9953 73.3509 -167563.0680 -161586.2392 72.5551 -74.9852 -36.4615 377110.7163 3.9615 4.0494 TCL: Setting parameter langevintemp to 78 TCL: Setting parameter langevinpistontemp to 79 TCL: Running for 500 steps PRESSURE: 10800 16.008 24.0623 41.2625 -39.1402 -110.164 -30.8758 26.9965 -74.7575 -25.7469 GPRESSURE: 10800 49.727 26.9743 13.9647 -65.1771 -47.8753 -14.2378 0.788375 -63.3365 5.36302 PRESSAVG: 10800 -9.93606 -17.1642 -57.3492 -46.6451 -53.3113 -2.45367 -61.474 -53.2322 65.5297 GPRESSAVG: 10800 -9.66639 -16.6809 -57.2991 -47.3826 -53.3598 -2.23547 -62.2185 -53.4761 65.5605 ENERGY: 10800 101.0742 331.4311 691.3245 15.0397 -192260.6231 23606.9830 28.4156 0.0000 6000.9840 -161485.3710 73.8544 -167486.3550 -161468.6047 73.4402 -39.9676 2.4049 377007.1609 0.7608 0.8448 TCL: Setting parameter langevintemp to 79 TCL: Setting parameter langevinpistontemp to 80 TCL: Running for 500 steps PRESSURE: 11200 -7.94641 58.6591 -166.573 58.2395 -19.8083 -90.2418 -192.799 -155.133 77.6519 GPRESSURE: 11200 22.5642 128.974 -180.003 21.9036 -1.22763 -49.9784 -206.27 -148.471 154.286 PRESSAVG: 11200 -2.56631 -10.8814 -14.2762 -44.1579 -49.6544 -27.3864 -20.3137 -80.0774 52.7963 GPRESSAVG: 11200 -2.5207 -10.1215 -14.4435 -43.7586 -49.2978 -27.8425 -20.2719 -80.1566 52.727 ENERGY: 11200 105.8302 338.0898 685.8909 16.6392 -192392.6058 23712.3644 28.3379 0.0000 6102.1254 -161403.3280 75.0992 -167505.4534 -161385.4894 74.4478 16.6324 58.5408 376785.1141 0.1919 0.3028 TCL: Setting parameter langevintemp to 80 TCL: Setting parameter langevinpistontemp to 81 TCL: Running for 500 steps PRESSURE: 11600 -215.252 -38.7883 67.7983 -82.3816 -92.5311 -11.9046 80.5009 -55.7522 11.104 GPRESSURE: 11600 -197.445 -8.52538 14.2576 -86.3843 -39.1852 -21.8164 75.0297 -29.26 58.0651 PRESSAVG: 11600 6.83086 -1.68887 -36.8399 -29.5168 -59.8797 -30.8214 -51.7651 -88.5819 60.565 GPRESSAVG: 11600 7.11429 -2.53581 -36.4541 -29.997 -59.9076 -31.1307 -51.6214 -87.7589 60.6829 ENERGY: 11600 108.6732 325.5896 684.6032 17.4077 -192012.7916 23450.6824 28.6790 0.0000 6195.3837 -161201.7729 76.2469 -167397.1565 -161184.9167 75.4703 -98.8930 -59.5218 377126.2423 2.5054 2.6299 PRESSURE: 12000 -13.2971 32.8861 8.64975 2.98614 -197.913 -25.4887 11.1448 -73.5552 42.5347 GPRESSURE: 12000 8.2906 50.0285 14.5832 -55.9281 -151.319 -3.02097 -37.6976 -105.31 97.5757 PRESSAVG: 12000 3.0029 35.3086 -38.0311 -8.19498 -72.0457 -9.53916 -43.1339 -62.8566 67.903 GPRESSAVG: 12000 3.07234 35.6719 -38.2099 -8.4209 -72.3319 -9.14969 -43.2564 -63.402 68.052 TIMING: 12000 CPU: 395.886, 0.0319373/step Wall: 395.886, 0.0319373/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 111.9802 340.1457 683.5828 14.4214 -191984.1291 23488.4750 30.1102 0.0000 6175.0644 -161140.3493 75.9968 -167315.4137 -161124.2513 76.3591 -56.2251 -15.1508 376968.8844 -0.3800 -0.4025 TCL: Setting parameter langevintemp to 81 TCL: Setting parameter langevinpistontemp to 82 TCL: Running for 500 steps PRESSURE: 12000 -11.9036 32.6934 10.5889 2.79361 -197.819 -27.1525 13.0841 -75.219 44.2403 GPRESSURE: 12000 7.96048 49.9591 14.8248 -55.9974 -151.321 -3.07694 -37.4559 -105.366 97.5507 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 111.9802 340.1457 683.5828 14.4214 -191984.1293 23488.4750 30.1102 0.0000 6174.8696 -161140.5443 75.9944 -167315.4139 -161123.7878 75.9944 -55.1606 -15.2700 376968.8844 -55.1606 -15.2700 LDB: ============= START OF LOAD BALANCING ============== 422.937 LDB: ============== END OF LOAD BALANCING =============== 422.937 LDB: =============== DONE WITH MIGRATION ================ 422.937 LDB: ============= START OF LOAD BALANCING ============== 424.536 LDB: ============== END OF LOAD BALANCING =============== 424.536 LDB: =============== DONE WITH MIGRATION ================ 424.536 PRESSURE: 12400 210.687 33.4391 0.993465 30.1373 -129.946 -53.2234 -21.0313 -96.491 195.493 GPRESSURE: 12400 273.124 33.9043 0.0830969 17.2212 -100.836 -75.1974 -8.3915 -85.0815 226.585 PRESSAVG: 12400 25.8367 36.3814 -31.7375 -6.06356 -77.7714 -44.1593 -45.1214 -71.2579 65.3116 GPRESSAVG: 12400 25.8076 36.8776 -32.0209 -5.58976 -77.6742 -43.6262 -45.2961 -71.6803 65.1395 TIMING: 12400 CPU: 408.728, 0.0319556/step Wall: 408.728, 0.0319556/step, 0.000887655 hours remaining, 178.539062 MB of memory in use. ENERGY: 12400 104.1660 329.7177 682.0113 15.7742 -192183.7933 23663.6711 29.7538 0.0000 6344.7499 -161013.9492 78.0851 -167358.6991 -160995.8633 77.2412 92.0777 132.9575 376780.7315 4.4589 4.4243 TCL: Setting parameter langevintemp to 82 TCL: Setting parameter langevinpistontemp to 83 TCL: Running for 500 steps PRESSURE: 12800 -166.543 38.5793 -90.3231 24.7537 -77.7383 31.9135 -119.618 -40.5935 64.0323 GPRESSURE: 12800 -141.12 10.0604 -94.073 89.0081 -27.4388 -9.54352 -135.333 34.5925 118.277 PRESSAVG: 12800 -20.6388 19.5691 -29.2342 -2.81613 -75.3184 -11.1345 -59.0537 -62.9074 89.3528 GPRESSAVG: 12800 -20.2899 18.7663 -28.9639 -2.86039 -75.3102 -11.2029 -58.4732 -62.4401 89.5156 ENERGY: 12800 107.5440 344.5574 682.1001 13.6558 -191975.1876 23513.3389 31.5041 0.0000 6399.0608 -160883.4264 78.7535 -167282.4872 -160865.4231 78.0768 -60.0829 -16.7605 376923.6142 -2.2015 -2.0282 TCL: Setting parameter langevintemp to 83 TCL: Setting parameter langevinpistontemp to 84 TCL: Running for 500 steps PRESSURE: 13200 -87.0861 42.538 23.7197 30.4022 -41.1505 50.6108 21.7424 39.1624 147.893 GPRESSURE: 13200 -20.7873 40.299 -5.18732 6.77139 -33.2806 76.7311 33.6688 -26.9363 207.412 PRESSAVG: 13200 -4.19028 -5.07524 -20.2489 -48.0841 -69.1409 -4.74341 -28.2455 -47.0416 78.4849 GPRESSAVG: 13200 -4.00149 -5.27508 -20.5566 -48.4644 -69.007 -4.80576 -28.3626 -47.8807 78.2679 ENERGY: 13200 108.2335 329.8216 683.6564 15.8351 -191966.6680 23553.0105 29.0275 0.0000 6460.4464 -160786.6370 79.5090 -167247.0834 -160767.3228 78.9807 6.5521 51.1145 376754.8691 1.7179 1.7531 TCL: Setting parameter langevintemp to 84 TCL: Setting parameter langevinpistontemp to 85 TCL: Running for 500 steps PRESSURE: 13600 -97.2948 35.2249 -97.2893 0.784824 -190.708 26.6957 -95.0993 -26.6471 -8.55849 GPRESSURE: 13600 -82.8595 58.1452 -112.653 -7.01557 -144.887 6.1623 -137.067 -82.174 49.5713 PRESSAVG: 13600 -10.078 13.5669 -32.5189 -0.241426 -38.444 21.2359 -51.1748 -44.7115 51.147 GPRESSAVG: 13600 -10.3215 13.7896 -31.9698 0.337136 -38.4315 20.8476 -51.5 -43.7141 51.4229 ENERGY: 13600 101.4950 340.1738 685.6378 19.2707 -191729.3319 23355.9660 28.6847 0.0000 6537.0870 -160661.0169 80.4522 -167198.1039 -160642.3540 79.8137 -98.8537 -59.3917 376999.0985 0.8750 0.8900 PRESSURE: 14000 23.9074 58.0133 -44.6273 37.8437 -33.9689 51.4496 -63.5874 -7.86332 243.247 GPRESSURE: 14000 44.899 41.9732 -4.63318 109.823 27.2069 0.0288807 -72.2461 -19.7655 289.622 PRESSAVG: 14000 11.0582 17.1421 -46.4723 -8.12138 -74.9545 -15.6495 -56.6479 -47.5083 69.4395 GPRESSAVG: 14000 11.5627 17.296 -47.1835 -8.34796 -75.2947 -15.6816 -56.4138 -47.4289 69.6083 TIMING: 14000 CPU: 459.993, 0.0319178/step Wall: 459.993, 0.0319178/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 14000 102.5264 336.1902 681.0462 18.2596 -191903.8784 23565.3147 26.8284 0.0000 6637.3607 -160536.3521 81.6863 -167173.7128 -160517.4526 80.7113 77.7284 120.5760 376713.9070 1.8477 1.9588 TCL: Setting parameter langevintemp to 85 TCL: Setting parameter langevinpistontemp to 86 TCL: Running for 500 steps PRESSURE: 14000 23.3401 57.7205 -44.3987 37.5512 -32.8005 50.226 -63.3585 -9.08673 244.997 GPRESSURE: 14000 44.8425 41.8073 -4.51818 109.657 27.1243 -0.306167 -72.1309 -20.1004 289.619 ENERGY: 14000 102.5264 336.1902 681.0462 18.2596 -191903.8781 23565.3147 26.8284 0.0000 6637.1544 -160536.5582 81.6838 -167173.7126 -160517.8539 81.6838 78.5122 120.5285 376713.9070 78.5122 120.5285 LDB: ============= START OF LOAD BALANCING ============== 486.921 LDB: ============== END OF LOAD BALANCING =============== 486.921 LDB: =============== DONE WITH MIGRATION ================ 486.921 LDB: ============= START OF LOAD BALANCING ============== 488.519 LDB: ============== END OF LOAD BALANCING =============== 488.519 LDB: =============== DONE WITH MIGRATION ================ 488.519 PRESSURE: 14400 23.4422 50.4563 6.71781 7.7966 -76.5815 -69.3342 -22.8769 -133.272 107.601 GPRESSURE: 14400 83.1525 56.0712 40.2716 -32.989 -43.7679 -63.3105 -39.4465 -171.922 137.023 PRESSAVG: 14400 -2.47305 20.162 -59.485 -8.83289 -75.1203 -10.8478 -60.5912 -63.3396 82.3163 GPRESSAVG: 14400 -2.6342 19.9095 -59.4613 -8.81008 -74.7806 -9.94931 -60.0633 -63.8276 81.9178 TIMING: 14400 CPU: 472.827, 0.031936/step Wall: 472.827, 0.031936/step, 0.00088711 hours remaining, 178.539062 MB of memory in use. ENERGY: 14400 109.1496 339.3056 680.9708 14.8422 -191754.9610 23480.6778 32.2647 0.0000 6681.3987 -160416.3517 82.2283 -167097.7504 -160395.6206 81.6007 18.1538 58.8027 376442.3815 1.5743 1.5010 TCL: Setting parameter langevintemp to 86 TCL: Setting parameter langevinpistontemp to 87 TCL: Running for 500 steps PRESSURE: 14800 -123.902 9.75586 91.6297 -59.5618 -240.124 -33.1262 106.491 -48.51 -55.8985 GPRESSURE: 14800 -108.862 8.35223 95.2328 -106.798 -182.469 -37.9994 57.9752 -13.4644 6.8566 PRESSAVG: 14800 30.1746 9.65096 -45.7648 -19.3016 -111.63 -14.0405 -61.3973 -56.5393 75.5202 GPRESSAVG: 14800 29.8555 9.93243 -45.178 -19.0371 -111.14 -14.3123 -62.0918 -56.5974 75.4691 ENERGY: 14800 109.3733 354.0180 689.4348 13.5278 -191515.0828 23269.3882 29.2795 0.0000 6752.2520 -160297.8092 83.1003 -167050.0612 -160277.6203 82.4919 -139.9749 -94.8248 377015.3982 -1.9783 -1.9384 TCL: Setting parameter langevintemp to 87 TCL: Setting parameter langevinpistontemp to 88 TCL: Running for 500 steps PRESSURE: 15200 -230.378 84.1984 21.9825 89.4715 -184.261 71.4868 29.9751 56.3199 -35.8524 GPRESSURE: 15200 -181.708 89.827 10.7618 50.2964 -151.19 74.0883 3.52752 12.7834 12.6774 PRESSAVG: 15200 22.5639 0.122026 -51.9802 -18.3186 -114.202 11.6285 -45.082 -19.3048 101.472 GPRESSAVG: 15200 23.0491 0.183876 -52.7932 -18.571 -114.703 12.2465 -44.2005 -19.7671 101.676 ENERGY: 15200 114.0431 354.4186 684.0062 15.4584 -191467.9084 23258.3067 28.7455 0.0000 6864.0697 -160148.8601 84.4764 -167012.9298 -160128.5377 83.4167 -150.1638 -106.7400 376965.4036 3.2780 3.3405 TCL: Setting parameter langevintemp to 88 TCL: Setting parameter langevinpistontemp to 89 TCL: Running for 500 steps PRESSURE: 15600 -17.7073 -35.1548 17.4521 -54.1856 -88.2004 -33.363 15.5182 -58.7747 74.3747 GPRESSURE: 15600 24.6117 27.5094 2.48507 -50.3903 -28.8449 -35.672 -34.1409 -57.8475 94.3216 PRESSAVG: 15600 34.1717 10.3076 -38.349 -21.7211 -114.64 23.8473 -50.7513 -1.43583 69.9795 GPRESSAVG: 15600 33.893 10.3416 -37.8494 -21.5359 -114.167 23.2328 -50.8203 -1.00491 69.7711 ENERGY: 15600 102.1987 361.2828 683.0550 18.6954 -191494.5462 23329.7918 29.2473 0.0000 6858.7141 -160111.5610 84.4105 -166970.2751 -160092.9172 84.3458 -10.5110 30.0295 376759.6044 -3.4962 -3.5010 PRESSURE: 16000 76.8 -58.9715 -49.3952 -104.856 44.5265 49.0006 -55.3315 39.7641 70.0069 GPRESSURE: 16000 112.969 -136.791 -1.44408 -79.0249 97.4426 -33.0027 -156.223 104.534 101.343 PRESSAVG: 16000 13.1467 -20.3649 -26.4722 -41.3935 -75.9365 -2.36044 -30.5386 -19.1872 59.0565 GPRESSAVG: 16000 12.7785 -20.7251 -26.6529 -41.4753 -75.6833 -2.38311 -31.3365 -19.0772 59.0697 TIMING: 16000 CPU: 524.07, 0.0319202/step Wall: 524.07, 0.0319202/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 111.7163 353.0017 683.7884 20.1372 -191631.2665 23500.5651 29.9736 0.0000 6951.9829 -159980.1014 85.5584 -166932.0842 -159959.9845 84.8838 63.7778 103.9182 376770.6031 -1.2444 -1.2784 TCL: Setting parameter langevintemp to 89 TCL: Setting parameter langevinpistontemp to 90 TCL: Running for 500 steps PRESSURE: 16000 76.5611 -58.2604 -48.6494 -104.145 44.7589 47.9178 -54.5862 38.6815 69.248 GPRESSURE: 16000 113.224 -136.419 -1.41154 -78.652 97.3312 -33.0129 -156.191 104.524 101.335 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 111.7163 353.0017 683.7884 20.1372 -191631.2665 23500.5651 29.9736 0.0000 6951.7678 -159980.3165 85.5557 -166932.0843 -159961.1949 85.5557 63.5227 103.9633 376770.6031 63.5227 103.9633 LDB: ============= START OF LOAD BALANCING ============== 550.861 LDB: ============== END OF LOAD BALANCING =============== 550.861 LDB: =============== DONE WITH MIGRATION ================ 550.861 LDB: ============= START OF LOAD BALANCING ============== 552.459 LDB: ============== END OF LOAD BALANCING =============== 552.46 LDB: =============== DONE WITH MIGRATION ================ 552.46 PRESSURE: 16400 -43.1266 62.1666 25.1956 63.4259 -221.201 -19.6127 -5.98001 -83.0816 -129.737 GPRESSURE: 16400 -0.869062 86.9544 12.4393 51.2599 -192.682 15.5137 -42.314 -100.929 -76.3545 PRESSAVG: 16400 48.4183 -6.87348 -11.3173 -35.8025 -78.6248 2.99821 -35.6118 -10.3661 29.5925 GPRESSAVG: 16400 49.1251 -6.14697 -11.9209 -36.7239 -79.1956 2.57099 -34.5488 -10.3136 29.7853 TIMING: 16400 CPU: 536.902, 0.0319304/step Wall: 536.902, 0.0319304/step, 0.000886955 hours remaining, 178.539062 MB of memory in use. ENERGY: 16400 115.2180 359.9056 680.8484 15.5954 -191343.8058 23260.5387 28.4012 0.0000 7010.9160 -159872.3826 86.2837 -166883.2985 -159851.0435 85.9239 -131.3549 -89.9685 377135.2525 -0.2047 -0.0950 TCL: Setting parameter langevintemp to 90 TCL: Setting parameter langevinpistontemp to 91 TCL: Running for 500 steps PRESSURE: 16800 -53.4845 -54.5279 -56.8311 -80.7409 -171.927 107.784 -57.3244 44.9007 132.042 GPRESSURE: 16800 -14.2499 -48.045 -107.976 -107.381 -114.659 164.45 -51.572 -12.0903 156.006 PRESSAVG: 16800 17.7931 30.5735 -27.7371 1.93771 -80.8148 11.8013 -23.8642 -22.1985 77.3959 GPRESSAVG: 16800 17.602 29.4929 -26.7034 2.49819 -80.2633 12.0099 -24.4716 -21.947 77.284 ENERGY: 16800 111.2042 345.6044 691.0548 19.3476 -191461.6161 23430.5603 29.1595 0.0000 7047.0381 -159787.6472 86.7282 -166834.6852 -159768.9487 86.7199 -31.1235 9.0325 377059.6111 4.7914 4.8742 TCL: Setting parameter langevintemp to 91 TCL: Setting parameter langevinpistontemp to 92 TCL: Running for 500 steps PRESSURE: 17200 33.8585 24.9719 12.143 -28.8641 -219.19 51.2339 12.3039 -21.5815 147.052 GPRESSURE: 17200 44.6063 22.2583 -13.3681 -51.1513 -168.664 67.6144 48.3852 -10.8503 204.899 PRESSAVG: 17200 23.2172 30.5576 -16.2251 6.15104 -106.355 -13.3256 -12.3975 -39.7485 90.3924 GPRESSAVG: 17200 23.2044 30.8323 -17.1128 6.55269 -106.259 -13.2056 -11.5397 -39.7669 90.7404 ENERGY: 17200 111.0331 338.5154 685.3844 17.8546 -191368.3626 23361.8505 28.8342 0.0000 7127.3758 -159697.5145 87.7170 -166824.8903 -159678.9679 87.4571 -12.7597 26.9470 377378.3731 2.4181 2.5619 TCL: Setting parameter langevintemp to 92 TCL: Setting parameter langevinpistontemp to 93 TCL: Running for 500 steps PRESSURE: 17600 1.92534 -26.522 59.0429 -70.0773 -284.682 63.7143 48.1732 36.3885 -43.263 GPRESSURE: 17600 37.2418 -11.0427 87.0329 -36.8535 -260.09 17.2807 5.8744 89.1193 16.7693 PRESSAVG: 17600 0.983043 29.2245 -19.9052 3.22733 -76.0882 15.9392 -25.8303 -28.5583 67.1013 GPRESSAVG: 17600 1.52209 30.1355 -19.261 2.84385 -76.7995 16.2578 -26.4203 -28.1862 67.5496 ENERGY: 17600 121.4165 359.0930 681.5413 15.7492 -191261.2556 23238.0855 29.9100 0.0000 7246.7842 -159568.6759 89.1865 -166815.4601 -159549.8730 88.3370 -108.6731 -68.6928 377171.5347 -2.6679 -2.5759 PRESSURE: 18000 -150.368 -8.24687 -24.1006 -68.0008 -98.0681 123.201 -24.1382 101.905 -123.087 GPRESSURE: 18000 -112.431 31.2524 -4.76226 -18.2485 -62.3981 134.66 -8.34921 121.887 -71.9919 PRESSAVG: 18000 33.203 -17.2451 -7.6953 -44.5084 -70.2422 29.8129 -15.8661 -22.9911 42.2986 GPRESSAVG: 18000 32.992 -18.2515 -7.66925 -43.694 -69.7325 29.6401 -15.838 -22.89 42.0089 TIMING: 18000 CPU: 588.136, 0.0319052/step Wall: 588.136, 0.0319052/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 18000 108.6628 366.7765 682.1497 18.4547 -191185.0613 23182.5709 29.2247 0.0000 7319.1754 -159478.0465 90.0774 -166797.2219 -159457.6654 89.1811 -123.8409 -82.2738 377371.3885 1.7531 1.7561 TCL: Setting parameter langevintemp to 93 TCL: Setting parameter langevinpistontemp to 94 TCL: Running for 500 steps PRESSURE: 18000 -150.051 -7.81996 -22.4445 -67.5734 -94.7601 123.459 -22.4822 102.163 -124.435 GPRESSURE: 18000 -112.787 31.4872 -4.68468 -18.0132 -62.2881 134.617 -8.27169 121.844 -71.8984 ENERGY: 18000 108.6628 366.7765 682.1497 18.4547 -191185.0613 23182.5709 29.2247 0.0000 7318.9492 -159478.2728 90.0747 -166797.2219 -159457.6235 90.0747 -123.0819 -82.3247 377371.3885 -123.0819 -82.3247 LDB: ============= START OF LOAD BALANCING ============== 614.807 LDB: ============== END OF LOAD BALANCING =============== 614.807 LDB: =============== DONE WITH MIGRATION ================ 614.807 LDB: ============= START OF LOAD BALANCING ============== 616.409 LDB: ============== END OF LOAD BALANCING =============== 616.409 LDB: =============== DONE WITH MIGRATION ================ 616.409 PRESSURE: 18400 -361.063 74.6997 4.40229 30.971 -121.442 36.6467 -0.826023 -6.58227 -163.52 GPRESSURE: 18400 -317.068 34.2449 -65.2027 41.4754 -87.1886 -56.8874 37.8838 83.9547 -129.157 PRESSAVG: 18400 -2.30011 -11.3022 -16.667 -39.3913 -17.5176 34.3169 -3.84062 2.18474 25.0244 GPRESSAVG: 18400 -1.96133 -11.1527 -17.107 -40.3055 -17.861 34.7542 -3.55099 1.22105 25.1458 TIMING: 18400 CPU: 600.978, 0.0319572/step Wall: 600.978, 0.0319572/step, 0.000887701 hours remaining, 178.539062 MB of memory in use. ENERGY: 18400 119.7718 364.7147 688.5068 15.6980 -191009.7876 23078.1921 27.7132 0.0000 7304.6715 -159410.5195 89.8989 -166715.1910 -159391.3823 89.8932 -215.3414 -177.8043 377428.5777 1.7355 1.7745 TCL: Setting parameter langevintemp to 94 TCL: Setting parameter langevinpistontemp to 95 TCL: Running for 500 steps PRESSURE: 18800 -153.928 71.9811 -11.4732 27.5465 -48.0468 5.58362 10.6087 -11.8509 -108.342 GPRESSURE: 18800 -120.757 91.4443 -26.9441 0.118434 -8.76395 11.389 42.4883 -36.6699 -66.3782 PRESSAVG: 18800 -6.6225 -0.821747 -7.68626 -45.3714 -7.81944 40.1339 -17.9288 21.6299 7.80302 GPRESSAVG: 18800 -6.72718 0.250504 -7.86491 -45.8198 -7.57808 39.4034 -18.1205 21.9962 8.26546 ENERGY: 18800 106.7098 359.3341 688.4358 20.4994 -191080.6300 23141.6429 26.9686 0.0000 7380.0540 -159356.9854 90.8267 -166737.0394 -159335.6587 90.4146 -103.4389 -65.2997 377030.4149 -2.2130 -2.0133 TCL: Setting parameter langevintemp to 95 TCL: Setting parameter langevinpistontemp to 96 TCL: Running for 500 steps PRESSURE: 19200 101.306 -49.6021 -77.0433 -58.6913 -57.1877 26.233 -64.6699 -23.5297 33.3067 GPRESSURE: 19200 141.937 -43.9719 -52.2733 -16.2732 -41.2689 7.63708 -53.0886 -26.4102 95.7422 PRESSAVG: 19200 0.501808 -30.4999 -24.8434 -44.6885 -25.5114 71.4941 -20.7602 44.2892 22.3822 GPRESSAVG: 19200 0.600197 -30.966 -23.847 -44.14 -25.4776 71.5516 -21.5878 44.1585 22.3236 ENERGY: 19200 125.1444 366.1495 682.6335 23.2677 -191330.2733 23357.0328 29.5193 0.0000 7486.9876 -159259.5384 92.1427 -166746.5260 -159238.3560 91.0203 25.8082 65.4701 376622.0010 -0.8758 -0.8513 TCL: Setting parameter langevintemp to 96 TCL: Setting parameter langevinpistontemp to 97 TCL: Running for 500 steps PRESSURE: 19600 102.981 11.3897 -55.3566 -57.968 -68.3404 83.6652 -11.2913 13.3971 -77.6577 GPRESSURE: 19600 158.665 36.9691 -65.1372 -41.635 -41.0306 60.6889 -11.3587 21.61 -35.1364 PRESSAVG: 19600 11.1137 -24.833 -39.1228 -63.1601 -36.8781 63.6692 -45.5924 24.8074 25.262 GPRESSAVG: 19600 11.0383 -25.7282 -40.4918 -63.507 -36.5395 64.2068 -44.9359 25.5886 25.3017 ENERGY: 19600 109.8672 367.4861 683.2424 18.1778 -191170.8878 23275.1159 31.8537 0.0000 7580.3703 -159104.7744 93.2920 -166685.1447 -159083.4962 91.9405 -14.3390 27.4993 377138.4220 -0.1675 -0.0665 PRESSURE: 20000 -51.6871 16.268 -52.8433 5.37177 -147.169 163.234 -28.2158 84.9763 -33.6316 GPRESSURE: 20000 -12.9787 19.1134 -71.9378 2.62889 -115.995 163.91 -55.8833 38.8572 18.6631 PRESSAVG: 20000 9.51738 -14.8499 -43.9721 -34.9849 5.98958 40.0174 -48.3177 3.21629 -15.3665 GPRESSAVG: 20000 9.17924 -14.7209 -43.8055 -34.5607 5.56614 39.9608 -47.9761 2.99136 -14.8155 TIMING: 20000 CPU: 652.263, 0.0319312/step Wall: 652.263, 0.0319312/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 119.7240 369.1887 685.0830 19.1129 -190971.9876 23177.0999 28.3450 0.0000 7581.2042 -158992.2299 93.3022 -166573.4341 -158970.2617 93.0286 -77.4960 -36.7704 377062.1893 0.0468 -0.0234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES The last position output (seq=20000) takes 0.149 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=20000) takes 0.078 seconds, 178.539 MB of memory in use TCL: Setting parameter langevintemp to 97 TCL: Setting parameter langevinpistontemp to 98 TCL: Running for 500 steps PRESSURE: 20000 -52.258 15.3479 -52.9593 4.45126 -148.372 162.682 -28.3317 84.4245 -33.0788 GPRESSURE: 20000 -13.1995 19.0825 -71.8448 2.59757 -115.737 164.011 -55.7902 38.958 18.642 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 119.7240 369.1887 685.0830 19.1129 -190971.9870 23177.0999 28.3450 0.0000 7580.9742 -158992.4594 93.2994 -166573.4335 -158970.8609 93.2994 -77.9028 -36.7650 377062.1893 -77.9028 -36.7650 LDB: ============= START OF LOAD BALANCING ============== 679.124 LDB: ============== END OF LOAD BALANCING =============== 679.124 LDB: =============== DONE WITH MIGRATION ================ 679.124 LDB: ============= START OF LOAD BALANCING ============== 680.724 LDB: ============== END OF LOAD BALANCING =============== 680.724 LDB: =============== DONE WITH MIGRATION ================ 680.725 PRESSURE: 20400 55.3277 22.145 -107.338 -7.30836 132.768 37.8307 -116.744 41.1929 -203.503 GPRESSURE: 20400 97.1834 3.2827 -101.183 24.511 177.952 107.393 -126.598 -6.61755 -173.922 PRESSAVG: 20400 30.7346 -7.50363 -37.3543 -33.6002 -34.8078 40.7079 -32.6192 9.47735 19.9762 GPRESSAVG: 20400 31.0447 -7.93124 -37.1428 -33.4632 -34.6054 40.1717 -32.4198 9.4198 19.375 TIMING: 20400 CPU: 665.416, 0.0319523/step Wall: 665.416, 0.0319523/step, 0.000887565 hours remaining, 178.539062 MB of memory in use. ENERGY: 20400 112.1621 368.1092 679.1054 17.2300 -191053.8089 23270.5375 28.2068 0.0000 7670.3547 -158908.1032 94.3994 -166578.4579 -158887.8800 93.6743 -5.1356 33.7375 377012.0011 5.3010 5.2714 TCL: Setting parameter langevintemp to 98 TCL: Setting parameter langevinpistontemp to 99 TCL: Running for 500 steps PRESSURE: 20800 115.197 -17.4087 -51.0144 -28.1384 72.9477 138.478 -99.0382 108.023 9.4019 GPRESSURE: 20800 155.621 41.0204 -27.0462 -85.8467 83.5814 131.386 -86.4439 58.4333 76.7303 PRESSAVG: 20800 26.9796 5.32392 -44.5158 -35.8562 -33.1711 58.1051 -61.5552 17.8727 29.8189 GPRESSAVG: 20800 27.1213 6.31612 -44.8718 -36.5119 -33.6404 58.3083 -61.5015 17.8892 30.285 ENERGY: 20800 113.0060 371.1439 684.1383 19.7564 -191173.5893 23447.9587 27.7549 0.0000 7714.4686 -158795.3627 94.9423 -166509.8312 -158772.0271 94.3493 65.8490 105.3107 377253.6025 7.8758 7.9220 TCL: Setting parameter langevintemp to 99 TCL: Setting parameter langevinpistontemp to 100 TCL: Running for 500 steps PRESSURE: 21200 72.7414 1.3976 -57.8956 -46.2962 -35.8421 1.30392 -64.3559 -56.0579 -10.5043 GPRESSURE: 21200 64.3063 62.0545 -76.2896 -106.474 70.816 17.1856 -18.4796 -28.4564 13.9853 PRESSAVG: 21200 56.5068 -17.2057 -50.438 -61.6133 -67.109 41.7043 -44.9551 30.8112 12.2915 GPRESSAVG: 21200 56.33 -18.0286 -49.8504 -61.2083 -66.4334 41.3924 -45.4267 31.6141 11.8204 ENERGY: 21200 114.6434 361.6799 685.2540 17.7567 -190863.3972 23200.1615 30.1846 0.0000 7803.0248 -158650.6923 96.0322 -166453.7171 -158630.6193 95.1357 8.7983 49.7025 377223.3770 0.5631 0.5723 TCL: Setting parameter langevintemp to 100 TCL: Setting parameter langevinpistontemp to 101 TCL: Running for 500 steps PRESSURE: 21600 132.794 -39.3394 -26.3531 -14.0275 132.495 49.6172 -15.5249 -6.52976 107.684 GPRESSURE: 21600 169.608 -42.3802 -25.1058 -28.5679 165.582 48.2588 -14.2741 -29.1916 153.136 PRESSAVG: 21600 33.6873 -18.493 -52.4916 -47.2371 -39.8822 82.9962 -53.8353 28.539 19.6962 GPRESSAVG: 21600 33.5703 -19.077 -52.1943 -46.7168 -39.9688 83.1975 -54.1902 28.0017 20.2112 ENERGY: 21600 113.6496 372.5043 694.4245 19.3464 -190983.9562 23324.5944 31.9252 0.0000 7910.2078 -158517.3041 97.3513 -166427.5120 -158493.6210 96.1500 124.3243 162.7752 377014.4813 4.5004 4.6043 PRESSURE: 22000 -10.4632 41.2552 -15.5996 -26.8115 -54.9207 72.8665 -10.4425 22.8482 -11.1513 GPRESSURE: 22000 42.3362 37.789 -0.694419 -46.8344 -28.0072 32.1961 28.9636 37.4719 35.7691 PRESSAVG: 22000 -8.77294 -1.32942 -21.9644 -29.287 -4.06099 86.1005 -33.7092 22.4457 17.7549 GPRESSAVG: 22000 -8.42704 -0.227203 -22.611 -29.6667 -4.31011 86.1794 -33.6798 22.3918 17.5197 TIMING: 22000 CPU: 716.709, 0.0319425/step Wall: 716.709, 0.0319425/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 22000 108.4022 383.4517 687.1501 17.7314 -190737.2229 23131.6867 30.2446 0.0000 7880.8959 -158497.6603 96.9906 -166378.5562 -158474.8443 96.8497 -25.5118 16.6994 376778.4305 1.6403 1.5942 TCL: Setting parameter langevintemp to 101 TCL: Setting parameter langevinpistontemp to 102 TCL: Running for 500 steps PRESSURE: 22000 -12.7653 39.2808 -17.2079 -28.7865 -51.1876 73.3586 -12.0505 23.3399 -7.25817 GPRESSURE: 22000 42.1748 37.7305 -0.358413 -46.8934 -27.9562 32.4982 29.3 37.7736 36.0411 ENERGY: 22000 108.4022 383.4517 687.1501 17.7314 -190737.2232 23131.6867 30.2446 0.0000 7880.6521 -158497.9044 96.9876 -166378.5565 -158475.8771 96.9876 -23.7370 16.7533 376778.4305 -23.7370 16.7533 LDB: ============= START OF LOAD BALANCING ============== 743.121 LDB: ============== END OF LOAD BALANCING =============== 743.121 LDB: =============== DONE WITH MIGRATION ================ 743.121 LDB: ============= START OF LOAD BALANCING ============== 744.722 LDB: ============== END OF LOAD BALANCING =============== 744.722 LDB: =============== DONE WITH MIGRATION ================ 744.722 PRESSURE: 22400 91.265 -8.30296 10.2419 -27.9843 0.195322 -79.5319 15.2384 -116.511 54.4097 GPRESSURE: 22400 147.375 -17.3454 -39.3684 -54.9282 45.34 -100.273 -7.98227 -102.38 64.1274 PRESSAVG: 22400 -1.91064 -45.3308 -18.2921 -72.3573 -14.5794 49.571 -10.0921 -6.29662 10.1792 GPRESSAVG: 22400 -2.38034 -46.0871 -18.4491 -72.4463 -13.9507 49.8045 -9.04625 -6.38742 10.0211 TIMING: 22400 CPU: 729.55, 0.031953/step Wall: 729.55, 0.031953/step, 0.000887584 hours remaining, 178.539062 MB of memory in use. ENERGY: 22400 117.5774 372.0823 683.1789 18.5068 -190640.2723 23180.7048 28.0953 0.0000 7897.0310 -158343.0958 97.1891 -166240.1268 -158321.5914 97.3645 48.6233 85.6141 377022.9189 -2.1036 -2.1033 TCL: Setting parameter langevintemp to 102 TCL: Setting parameter langevinpistontemp to 103 TCL: Running for 500 steps PRESSURE: 22800 -52.1188 50.0253 -33.8056 -17.2531 -65.5844 106.678 -33.2308 73.8866 -3.58071 GPRESSURE: 22800 9.10518 52.6125 -30.3775 -12.7301 -55.3749 104.127 -46.8157 52.8988 58.6594 PRESSAVG: 22800 -6.2148 -35.2855 -26.75 -59.1098 -45.5706 50.0897 -28.6006 8.79774 46.1733 GPRESSAVG: 22800 -5.92664 -35.2602 -26.4359 -59.0489 -45.6514 50.2272 -29.526 8.91769 46.4074 ENERGY: 22800 127.3843 365.3145 688.9955 22.0585 -190536.2693 23107.4004 31.0414 0.0000 7960.2673 -158233.8076 97.9674 -166194.0748 -158212.4632 98.1139 -40.4280 4.1299 377242.4789 -1.8707 -1.7235 TCL: Setting parameter langevintemp to 103 TCL: Setting parameter langevinpistontemp to 104 TCL: Running for 500 steps PRESSURE: 23200 -111.305 -98.3453 -92.3131 -125.832 -177.462 -23.3434 -93.2649 -35.8191 -353.679 GPRESSURE: 23200 -69.9473 -132.083 -77.4738 -109.218 -150.33 -33.7315 -138.227 -37.3987 -297.678 PRESSAVG: 23200 22.3122 -13.3994 8.21441 -46.5525 -7.82419 62.9498 -4.11492 24.0759 -5.05484 GPRESSAVG: 23200 22.1156 -13.292 8.41333 -46.0969 -7.63028 62.7504 -3.97704 24.0692 -4.73501 ENERGY: 23200 113.7645 372.2997 685.3768 19.7946 -190207.2150 22817.1873 25.1762 0.0000 8099.5247 -158074.0911 99.6812 -166173.6158 -158051.0557 99.0998 -214.1489 -172.6518 377694.3339 3.1444 3.2501 TCL: Setting parameter langevintemp to 104 TCL: Setting parameter langevinpistontemp to 105 TCL: Running for 500 steps PRESSURE: 23600 -94.1695 -34.9361 -46.9994 -88.6328 -139.968 48.1766 -101.611 25.3225 -81.5739 GPRESSURE: 23600 -47.6644 -5.58881 -69.739 -112.887 -141.195 23.9469 -85.5453 -3.21861 -5.85769 PRESSAVG: 23600 57.1994 -14.635 -26.5146 -55.6864 -41.9094 25.805 -55.1027 -6.16608 -9.96187 GPRESSAVG: 23600 57.5926 -14.0506 -26.8574 -56.3631 -42.0407 26.7313 -54.8364 -6.09268 -9.76855 ENERGY: 23600 120.0032 370.5405 682.1024 23.4195 -190318.9468 22935.4119 31.9445 0.0000 8158.0138 -157997.5111 100.4011 -166155.5250 -157976.2220 100.0460 -105.2370 -64.9056 377365.0650 1.7760 1.9278 PRESSURE: 24000 -57.4721 -106.028 -130.091 -151.2 15.4223 -20.7802 -129.202 -96.8834 -196.368 GPRESSURE: 24000 -25.6551 -77.8017 -134.184 -194.026 69.5396 12.6138 -66.4919 -91.8449 -166.046 PRESSAVG: 24000 13.2032 -4.29085 -32.2677 -42.3785 -16.1985 28.0608 -42.9007 11.0278 0.248573 GPRESSAVG: 24000 12.4514 -4.00647 -32.4305 -42.446 -15.9105 27.2539 -42.7267 11.7569 0.560661 TIMING: 24000 CPU: 780.842, 0.0319591/step Wall: 780.842, 0.0319591/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 120.5835 373.9611 682.6097 19.2455 -190317.5091 22939.0918 26.4843 0.0000 8151.2385 -158004.2946 100.3177 -166155.5331 -157979.8710 100.4601 -79.4725 -40.7204 377037.4603 -0.9156 -0.9662 TCL: Setting parameter langevintemp to 105 TCL: Setting parameter langevinpistontemp to 106 TCL: Running for 500 steps PRESSURE: 24000 -55.8542 -106.296 -131.344 -151.468 13.2355 -22.9946 -130.455 -99.0983 -193.679 GPRESSURE: 24000 -25.5414 -77.9286 -134.197 -194.153 69.5857 12.7175 -66.5044 -91.7416 -166.037 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 120.5835 373.9611 682.6097 19.2455 -190317.5085 22939.0918 26.4843 0.0000 8150.9843 -158004.5484 100.3146 -166155.5326 -157981.1628 100.3146 -78.7658 -40.6642 377037.4603 -78.7658 -40.6642 LDB: ============= START OF LOAD BALANCING ============== 807.135 LDB: ============== END OF LOAD BALANCING =============== 807.135 LDB: =============== DONE WITH MIGRATION ================ 807.136 LDB: ============= START OF LOAD BALANCING ============== 808.738 LDB: ============== END OF LOAD BALANCING =============== 808.738 LDB: =============== DONE WITH MIGRATION ================ 808.738 PRESSURE: 24400 250.265 42.6688 -46.3755 40.0847 55.038 24.0301 -51.2269 -47.8943 10.9161 GPRESSURE: 24400 274.184 44.5874 -98.431 62.8596 72.1166 44.7754 10.358 -59.3821 83.0288 PRESSAVG: 24400 23.3779 -31.8054 -31.5165 -44.7128 9.92217 39.2743 -32.9017 -10.3852 -37.1193 GPRESSAVG: 24400 24.1723 -32.4279 -31.8913 -44.1622 9.91668 39.5362 -32.8217 -10.991 -37.96 TIMING: 24400 CPU: 793.695, 0.0319833/step Wall: 793.695, 0.0319833/step, 0.000888424 hours remaining, 178.539062 MB of memory in use. ENERGY: 24400 120.4923 370.8796 687.2279 18.8412 -190505.4567 23149.2376 29.8189 0.0000 8300.2445 -157828.7147 102.1515 -166128.9593 -157807.2823 100.9542 105.4063 143.1099 377065.4302 -1.2731 -1.2903 TCL: Setting parameter langevintemp to 106 TCL: Setting parameter langevinpistontemp to 107 TCL: Running for 500 steps PRESSURE: 24800 76.6023 -113.532 2.16218 -151.805 68.0469 3.61575 -6.12644 -41.3935 -94.2217 GPRESSURE: 24800 99.0348 -104.095 35.5918 -121.945 122.815 10.8362 -53.1513 -29.661 -54.7304 PRESSAVG: 24800 36.1418 -58.1285 -12.0038 -102.504 4.56852 43.0951 -31.7414 0.147839 -37.1703 GPRESSAVG: 24800 36.3227 -57.6675 -10.911 -103.329 4.59171 42.72 -32.4865 0.777922 -36.9726 ENERGY: 24800 114.1076 364.4350 688.1504 20.2480 -190227.9496 23014.6942 32.1231 0.0000 8326.7308 -157667.4606 102.4775 -165994.1914 -157643.9439 102.1793 16.8092 55.7066 377054.6042 1.1800 1.3139 TCL: Setting parameter langevintemp to 107 TCL: Setting parameter langevinpistontemp to 108 TCL: Running for 500 steps PRESSURE: 25200 9.00844 61.0183 41.6512 22.0472 26.3938 -8.24763 10.8464 -38.0827 90.8349 GPRESSURE: 25200 32.399 100.058 20.8799 -17.0954 88.189 4.39717 -7.78081 -91.4457 122.546 PRESSAVG: 25200 39.5901 -18.699 -38.0384 -36.0512 -24.2616 25.622 -48.279 -4.85498 -17.283 GPRESSAVG: 25200 39.0629 -18.2394 -38.9864 -35.5186 -23.531 25.5682 -47.9249 -5.0644 -17.1556 ENERGY: 25200 112.1435 380.2652 690.3921 19.0121 -190261.1367 23090.8806 27.4870 0.0000 8358.3319 -157582.6242 102.8664 -165940.9561 -157560.0102 102.7823 42.0791 81.0448 377571.0195 -0.6515 -0.5412 TCL: Setting parameter langevintemp to 108 TCL: Setting parameter langevinpistontemp to 109 TCL: Running for 500 steps PRESSURE: 25600 -44.7103 18.1223 -36.0686 -52.1974 -116.287 13.3179 -50.6578 -24.6568 -29.4536 GPRESSURE: 25600 0.523343 65.0958 -21.7573 -42.8465 -65.4589 -3.34437 -115.652 4.37317 0.960014 PRESSAVG: 25600 17.8614 42.6559 -52.0103 7.12146 -23.4641 8.43047 -62.5909 -34.48 7.20162 GPRESSAVG: 25600 18.1552 42.063 -51.9224 6.70968 -24.0895 8.14792 -62.6698 -34.2886 7.94967 ENERGY: 25600 125.0698 381.6996 687.2760 16.7592 -190138.2589 22940.1589 29.0865 0.0000 8504.3455 -157453.8634 104.6634 -165958.2090 -157427.1231 103.6101 -63.4835 -21.3252 377228.2796 0.5329 0.6718 PRESSURE: 26000 -36.0408 -46.495 -193.957 -88.1595 -142.234 95.5128 -222.934 13.9681 -65.8529 GPRESSURE: 26000 40.4338 -52.2042 -179.29 -59.237 -117.097 53.9908 -239.347 52.4298 -52.831 PRESSAVG: 26000 32.7176 9.77488 -52.8974 -24.3076 -36.6611 4.68919 -65.5242 -42.0772 18.6161 GPRESSAVG: 26000 32.371 9.32546 -52.5632 -23.5123 -36.5013 5.35612 -65.6946 -42.2221 18.7793 TIMING: 26000 CPU: 844.998, 0.0319438/step Wall: 844.998, 0.0319438/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 26000 117.9131 367.8443 686.2739 19.9846 -189916.7841 22855.2977 27.3532 0.0000 8563.4256 -157278.6917 105.3905 -165842.1173 -157255.3915 104.5802 -81.3760 -43.1647 377543.3969 4.8909 4.8830 TCL: Setting parameter langevintemp to 109 TCL: Setting parameter langevinpistontemp to 110 TCL: Running for 500 steps PRESSURE: 26000 -37.0313 -48.2146 -191.673 -89.8793 -143.174 95.0706 -220.649 13.5263 -63.3919 GPRESSURE: 26000 40.5063 -52.4048 -179.446 -59.4378 -117.048 53.9038 -239.503 52.3432 -52.816 ENERGY: 26000 117.9131 367.8443 686.2739 19.9846 -189916.7838 22855.2977 27.3532 0.0000 8563.1594 -157278.9576 105.3872 -165842.1170 -157255.9954 105.3872 -81.1991 -43.1193 377543.3969 -81.1991 -43.1193 LDB: ============= START OF LOAD BALANCING ============== 871.154 LDB: ============== END OF LOAD BALANCING =============== 871.154 LDB: =============== DONE WITH MIGRATION ================ 871.154 LDB: ============= START OF LOAD BALANCING ============== 872.754 LDB: ============== END OF LOAD BALANCING =============== 872.754 LDB: =============== DONE WITH MIGRATION ================ 872.754 PRESSURE: 26400 17.595 -35.1138 -25.7638 -105.324 -178.891 38.3326 -45.1433 18.9473 -176.457 GPRESSURE: 26400 7.42234 -45.6835 -30.6724 -92.8448 -110.005 55.764 -69.3773 -11.8307 -120.351 PRESSAVG: 26400 56.6752 18.2964 -55.6442 -22.1449 -37.1148 -26.7172 -59.8741 -47.8236 -18.7146 GPRESSAVG: 26400 57.127 17.9566 -56.1929 -22.1782 -36.966 -27.0082 -58.8908 -48.2632 -19.6055 TIMING: 26400 CPU: 857.842, 0.0319602/step Wall: 857.842, 0.0319602/step, 0.000887784 hours remaining, 178.539062 MB of memory in use. ENERGY: 26400 117.6159 371.8657 686.4861 19.3119 -189780.8328 22790.4627 25.1175 0.0000 8636.2592 -157133.7139 106.2869 -165769.9731 -157108.6264 105.7789 -112.5845 -74.3114 377453.6886 0.2819 0.1852 TCL: Setting parameter langevintemp to 110 TCL: Setting parameter langevinpistontemp to 111 TCL: Running for 500 steps PRESSURE: 26800 71.862 33.3179 -87.3741 19.6765 -18.7411 34.2491 -93.7711 1.95841 -45.5046 GPRESSURE: 26800 121.943 92.7278 -99.4594 14.0249 31.6171 20.1409 -68.8221 11.87 -25.0242 PRESSAVG: 26800 96.2647 7.82155 -24.6928 -32.7171 -47.504 -0.162576 -42.8631 -22.6372 -49.1948 GPRESSAVG: 26800 96.4641 8.83665 -24.3446 -33.1021 -47.644 -0.0986378 -43.8049 -22.6179 -49.0439 ENERGY: 26800 116.1327 376.5152 689.5183 17.8687 -189853.9690 22903.4542 30.2703 0.0000 8675.9110 -157044.2986 106.7749 -165720.2096 -157017.4154 106.4480 2.5387 42.8455 377304.7573 -0.1447 -0.0746 TCL: Setting parameter langevintemp to 111 TCL: Setting parameter langevinpistontemp to 112 TCL: Running for 500 steps PRESSURE: 27200 11.8415 62.9287 105.113 5.67676 -19.4991 58.0883 106.418 12.9823 32.1406 GPRESSURE: 27200 50.9709 28.7444 64.9125 14.3793 21.8495 -12.7256 111.738 73.8198 71.6155 PRESSAVG: 27200 99.4055 -3.7651 -44.3352 -50.2316 -63.8975 6.76923 -44.368 -31.9424 -24.4803 GPRESSAVG: 27200 99.4537 -3.80274 -44.5099 -49.6305 -63.6683 7.5294 -44.2064 -32.2664 -23.9191 ENERGY: 27200 119.0251 398.2125 692.5838 19.4260 -189878.8212 22940.7883 34.7710 0.0000 8761.6476 -156912.3669 107.8300 -165674.0145 -156886.0582 107.0301 8.1610 48.1453 377550.0144 3.6759 3.9554 TCL: Setting parameter langevintemp to 112 TCL: Setting parameter langevinpistontemp to 113 TCL: Running for 500 steps PRESSURE: 27600 29.7643 -49.7081 25.6259 -86.4411 -83.5292 -83.1164 112.215 -87.2585 -190.581 GPRESSURE: 27600 74.9451 -89.8609 -18.6995 -56.3334 -82.1776 -89.8141 105.436 -85.463 -117.829 PRESSAVG: 27600 33.7947 16.1348 -62.735 -15.8942 -28.3173 5.72209 -63.0675 -27.1867 -4.93584 GPRESSAVG: 27600 34.3846 16.3663 -63.2978 -16.1412 -28.6866 5.90332 -62.8769 -26.7763 -4.75561 ENERGY: 27600 117.4193 389.7516 692.5187 17.0353 -189587.1077 22781.6449 29.3829 0.0000 8780.9743 -156778.3806 108.0679 -165559.3549 -156754.8949 107.8953 -81.4486 -41.6871 377819.0691 0.1805 0.3141 PRESSURE: 28000 32.9142 63.7136 -62.5285 32.0416 33.2941 34.6536 -85.8296 -16.0675 18.8214 GPRESSURE: 28000 51.9058 36.7463 -65.3357 -9.89539 49.0414 -32.234 -94.7272 -3.46891 93.1128 PRESSAVG: 28000 35.1651 16.2197 -27.1927 -13.3393 -43.9472 16.9675 -12.2827 9.6342 2.46544 GPRESSAVG: 28000 34.8643 16.5996 -26.888 -13.7138 -43.4072 16.228 -12.6187 9.65174 2.43458 TIMING: 28000 CPU: 909.149, 0.0319536/step Wall: 909.149, 0.0319536/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28000 126.8077 410.5080 689.6669 19.9683 -189664.2922 22848.6149 30.2227 0.0000 8876.6608 -156661.8429 109.2455 -165538.5037 -156636.9285 108.7834 28.3432 64.6867 377699.3810 -2.1056 -2.0361 TCL: Setting parameter langevintemp to 113 TCL: Setting parameter langevinpistontemp to 114 TCL: Running for 500 steps PRESSURE: 28000 31.5129 62.5398 -61.5181 30.8674 34.1292 34.7552 -84.8191 -15.9656 17.4961 GPRESSURE: 28000 52.0093 36.7999 -65.5025 -9.84225 49.1012 -32.1473 -94.8938 -3.38194 92.9373 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28000 126.8077 410.5080 689.6669 19.9683 -189664.2904 22848.6149 30.2227 0.0000 8876.3866 -156662.1153 109.2421 -165538.5020 -156637.5761 109.2421 27.7127 64.6826 377699.3810 27.7127 64.6826 LDB: ============= START OF LOAD BALANCING ============== 935.189 LDB: ============== END OF LOAD BALANCING =============== 935.189 LDB: =============== DONE WITH MIGRATION ================ 935.19 LDB: ============= START OF LOAD BALANCING ============== 936.791 LDB: ============== END OF LOAD BALANCING =============== 936.791 LDB: =============== DONE WITH MIGRATION ================ 936.791 PRESSURE: 28400 -264.874 10.7231 -64.3747 -35.3049 -72.6338 -24.1283 -71.6187 -56.3561 -52.6299 GPRESSURE: 28400 -182.269 -31.7928 -119.337 -19.927 -37.7806 -53.0619 -43.931 -20.2599 -51.3048 PRESSAVG: 28400 57.2559 6.20719 -38.4199 -17.7335 -40.1618 -0.43234 -37.4782 -1.13265 -10.5434 GPRESSAVG: 28400 57.7689 5.80004 -39.1717 -17.1561 -40.8681 -0.00995841 -37.2923 -1.22358 -10.4223 TIMING: 28400 CPU: 922.009, 0.0320003/step Wall: 922.009, 0.0320003/step, 0.000888897 hours remaining, 178.539062 MB of memory in use. ENERGY: 28400 124.2126 379.4722 691.8572 19.3679 -189397.7284 22692.1752 35.9192 0.0000 8916.4634 -156538.2607 109.7353 -165454.7241 -156514.0580 109.5136 -130.0460 -90.4513 377994.6881 2.1836 2.1595 TCL: Setting parameter langevintemp to 114 TCL: Setting parameter langevinpistontemp to 115 TCL: Running for 500 steps PRESSURE: 28800 -218.595 36.6878 -103.264 16.5832 -71.3655 -50.3708 -93.5649 -74.8353 83.1551 GPRESSURE: 28800 -155.828 -35.3126 -88.7191 78.5357 -76.5501 -76.6608 -73.5441 -36.8966 149.41 PRESSAVG: 28800 5.73378 5.77917 -42.866 -34.8821 -24.3107 46.6188 -56.986 20.0505 1.98733 GPRESSAVG: 28800 5.87255 5.05567 -41.6228 -34.8654 -24.1104 46.8931 -57.1385 19.4921 1.83909 ENERGY: 28800 123.1546 389.9142 690.3303 20.7034 -189315.1293 22715.4991 28.8903 0.0000 8944.5335 -156402.1039 110.0808 -165346.6373 -156376.4373 110.4031 -68.9352 -27.6562 378177.1878 -5.5299 -5.4663 TCL: Setting parameter langevintemp to 115 TCL: Setting parameter langevinpistontemp to 116 TCL: Running for 500 steps PRESSURE: 29200 -189.759 23.214 181.073 -31.5318 -99.8606 78.9191 158.707 20.9951 -7.74084 GPRESSURE: 29200 -168.204 6.14759 136.497 -22.8431 -8.83735 43.1013 162.892 88.6313 -8.89623 PRESSAVG: 29200 35.0396 2.87933 -56.6886 -49.8141 -39.171 33.571 -43.9415 14.562 30.2978 GPRESSAVG: 29200 34.7181 3.37422 -57.2805 -49.6563 -38.8431 33.0444 -43.5978 14.8093 30.4187 ENERGY: 29200 130.5234 388.3019 691.6102 18.6203 -189237.2232 22626.3179 33.8836 0.0000 9027.8493 -156320.1166 111.1062 -165347.9659 -156294.8214 111.2338 -99.1202 -61.9790 377469.4751 8.7221 8.7645 TCL: Setting parameter langevintemp to 116 TCL: Setting parameter langevinpistontemp to 117 TCL: Running for 500 steps PRESSURE: 29600 -205.037 1.49758 -67.9288 3.75343 -113.366 26.6659 -45.3713 8.0416 -21.8146 GPRESSURE: 29600 -136.969 45.0435 -35.5622 10.3209 -60.4577 18.1265 -62.432 -9.9136 -17.9714 PRESSAVG: 29600 20.5137 -19.1558 -44.1407 -58.0233 -18.0741 24.4422 -41.5677 0.317707 13.0828 GPRESSAVG: 29600 20.6443 -18.7806 -43.682 -58.4211 -17.5108 24.1836 -41.8199 1.19527 13.119 ENERGY: 29600 115.7221 388.6801 686.6605 21.0536 -189214.5053 22640.2308 29.3525 0.0000 9166.4944 -156166.3114 112.8125 -165332.8058 -156142.0731 111.9501 -113.4057 -71.7994 378007.8992 5.1741 5.4175 PRESSURE: 30000 35.3049 3.88192 40.5329 -12.3321 -28.4987 -87.5613 57.6799 -114.411 91.8846 GPRESSURE: 30000 55.2633 -41.1179 -10.1386 -14.5182 35.8717 -60.1221 45.365 -138.58 137.838 PRESSAVG: 30000 33.1254 -8.41456 -40.7896 -40.2653 -47.9233 46.0389 -54.1528 24.8554 18.8632 GPRESSAVG: 30000 33.4558 -8.38704 -41.4638 -40.9674 -48.2502 46.5013 -54.3176 23.8705 18.9226 TIMING: 30000 CPU: 973.291, 0.0319316/step Wall: 973.291, 0.0319316/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 30000 128.8413 376.3450 683.8053 20.3389 -189236.7741 22799.2292 31.6577 0.0000 9207.5866 -155988.9701 113.3182 -165196.5567 -155962.3488 113.1748 32.8969 76.3242 377882.6634 1.3551 1.3760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES The last position output (seq=30000) takes 0.101 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=30000) takes 0.085 seconds, 178.539 MB of memory in use TCL: Setting parameter langevintemp to 117 TCL: Setting parameter langevinpistontemp to 118 TCL: Running for 500 steps PRESSURE: 30000 37.6409 2.52752 35.4547 -13.6856 -30.2415 -86.7265 52.6015 -113.577 95.0339 GPRESSURE: 30000 55.3483 -41.1412 -10.1121 -14.5407 35.9929 -60.2403 45.3912 -138.699 138.004 ENERGY: 30000 128.8413 376.3450 683.8053 20.3389 -189236.7743 22799.2291 31.6577 0.0000 9207.3077 -155989.2493 113.3148 -165196.5570 -155963.9478 113.3148 34.1444 76.4484 377882.6634 34.1444 76.4484 LDB: ============= START OF LOAD BALANCING ============== 999.514 LDB: ============== END OF LOAD BALANCING =============== 999.514 LDB: =============== DONE WITH MIGRATION ================ 999.514 LDB: ============= START OF LOAD BALANCING ============== 1001.11 LDB: ============== END OF LOAD BALANCING =============== 1001.11 LDB: =============== DONE WITH MIGRATION ================ 1001.11 PRESSURE: 30400 -158.739 147.65 -110.425 97.4196 97.6486 52.1368 -150.392 9.93083 -1.71125 GPRESSURE: 30400 -139.067 150.823 -112.166 81.714 142.058 25.4819 -78.477 39.0523 45.7208 PRESSAVG: 30400 -6.7207 5.39573 -60.6667 -54.4924 -32.4312 72.8523 -36.7854 45.7278 36.0135 GPRESSAVG: 30400 -7.08631 5.27186 -60.6814 -54.3231 -32.5031 72.3537 -36.8218 46.8364 36.5355 TIMING: 30400 CPU: 986.447, 0.031963/step Wall: 986.447, 0.031963/step, 0.000887862 hours remaining, 178.539062 MB of memory in use. ENERGY: 30400 119.6439 385.6128 689.8599 22.0543 -189093.0505 22677.4718 32.3127 0.0000 9209.5796 -155956.5154 113.3427 -165166.0950 -155932.4778 113.7314 -20.9338 16.2371 378121.9597 -1.0461 -1.0179 TCL: Setting parameter langevintemp to 118 TCL: Setting parameter langevinpistontemp to 119 TCL: Running for 500 steps PRESSURE: 30800 -40.6365 -137.728 -120.11 -176.116 -123.093 251.631 -105.349 228.355 -142.325 GPRESSURE: 30800 -13.7537 -124.693 -82.794 -141.547 -80.2091 222.479 -176.84 230.791 -102.021 PRESSAVG: 30800 25.9759 -22.0714 -31.8918 -61.0077 -13.634 87.528 -40.7748 59.3453 -14.8187 GPRESSAVG: 30800 25.6455 -22.5059 -30.9173 -60.3527 -13.2883 87.9053 -41.3675 58.4352 -14.716 ENERGY: 30800 126.9303 390.6514 688.2334 24.3632 -189124.8037 22642.9634 30.5274 0.0000 9352.7483 -155868.3863 115.1047 -165221.1346 -155841.8478 114.0753 -102.0183 -65.3278 378136.4754 -0.8256 -0.7863 TCL: Setting parameter langevintemp to 119 TCL: Setting parameter langevinpistontemp to 120 TCL: Running for 500 steps PRESSURE: 31200 -180.881 24.9545 -80.1178 -10.7545 -197.097 16.0057 -81.0523 -31.2233 -179.818 GPRESSURE: 31200 -183.424 33.0444 -49.1828 77.8261 -130.04 16.6849 -103.992 -22.0574 -128.201 PRESSAVG: 31200 2.83055 -23.3234 -10.6142 -73.8602 -5.71077 53.0054 1.12683 24.3943 12.2908 GPRESSAVG: 31200 3.35104 -22.5686 -11.9906 -74.9725 -5.58988 52.6169 1.64173 25.3456 11.9907 ENERGY: 31200 126.8037 403.8930 680.0680 22.6690 -188933.8748 22523.9138 34.3378 0.0000 9363.2043 -155778.9852 115.2334 -165142.1895 -155752.9187 115.0822 -185.9320 -147.2218 378613.7099 3.1369 3.2506 TCL: Setting parameter langevintemp to 120 TCL: Setting parameter langevinpistontemp to 121 TCL: Running for 500 steps PRESSURE: 31600 137.135 -2.4789 27.3827 -10.8458 5.91596 92.6628 30.1062 44.7444 -176.18 GPRESSURE: 31600 186.87 26.9784 12.3671 0.700005 35.6992 121.529 91.1007 28.2942 -138.298 PRESSAVG: 31600 22.7076 -42.1058 -46.4235 -69.5556 -22.1371 18.0543 -38.4097 -14.1625 6.30911 GPRESSAVG: 31600 22.6199 -41.3605 -45.1428 -68.7499 -22.2554 17.8477 -38.515 -14.9158 6.86844 ENERGY: 31600 130.7327 413.7447 690.6528 19.4632 -189030.8862 22672.3588 31.3586 0.0000 9485.6643 -155586.9111 116.7405 -165072.5754 -155561.9614 115.6462 -11.0429 28.0904 378008.5469 2.2932 2.4110 PRESSURE: 32000 52.9761 -138.697 57.3408 -179.359 -90.1829 -64.44 84.1152 -51.8733 -136.689 GPRESSURE: 32000 102.467 -97.2855 110.61 -243.925 -72.1211 -74.7492 67.9037 -20.3769 -79.3388 PRESSAVG: 32000 11.0467 -65.3081 -20.8419 -89.7682 14.0237 17.5363 -9.62193 -11.8897 -19.7074 GPRESSAVG: 32000 11.21 -65.6517 -22.7289 -90.5144 13.9849 17.9519 -8.78638 -11.1094 -19.7175 TIMING: 32000 CPU: 1037.74, 0.0319575/step Wall: 1037.74, 0.0319575/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 130.7444 407.6462 684.9920 19.7212 -188792.0292 22574.7678 34.4389 0.0000 9450.3128 -155489.4059 116.3055 -164939.7187 -155464.1721 116.4994 -57.9654 -16.3311 378155.0389 1.7877 1.8258 TCL: Setting parameter langevintemp to 121 TCL: Setting parameter langevinpistontemp to 122 TCL: Running for 500 steps PRESSURE: 32000 55.9949 -139.983 58.1372 -180.645 -90.1478 -64.4163 84.9118 -51.8491 -139.043 GPRESSURE: 32000 102.433 -96.8658 110.753 -243.505 -72.3889 -74.7318 68.0463 -20.3591 -79.5837 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 130.7444 407.6462 684.9920 19.7212 -188792.0295 22574.7678 34.4389 0.0000 9450.0175 -155489.7015 116.3018 -164939.7190 -155463.1377 116.3018 -57.7320 -16.5131 378155.0389 -57.7320 -16.5131 LDB: ============= START OF LOAD BALANCING ============== 1063.52 LDB: ============== END OF LOAD BALANCING =============== 1063.52 LDB: =============== DONE WITH MIGRATION ================ 1063.52 LDB: ============= START OF LOAD BALANCING ============== 1065.22 LDB: ============== END OF LOAD BALANCING =============== 1065.22 LDB: =============== DONE WITH MIGRATION ================ 1065.22 PRESSURE: 32400 91.5083 -39.3755 74.6965 -56.6886 -36.1473 -12.6491 63.8914 -14.9646 -215.591 GPRESSURE: 32400 110.886 -55.1865 97.4241 -55.4797 8.33823 -9.24434 25.687 9.27971 -156.761 PRESSAVG: 32400 22.32 -25.0894 -5.67388 -67.6888 -7.88055 28.7665 -15.7673 -8.41483 -28.2402 GPRESSAVG: 32400 21.9881 -25.1278 -4.13436 -66.2169 -8.07452 27.7819 -16.178 -8.46945 -27.8072 TIMING: 32400 CPU: 1050.99, 0.0329725/step Wall: 1050.99, 0.0329725/step, 0.000915904 hours remaining, 178.539062 MB of memory in use. ENERGY: 32400 132.5306 392.2311 692.7577 22.7981 -188720.4433 22549.4551 31.9391 0.0000 9634.3929 -155264.3388 118.5709 -164898.7317 -155237.4545 117.6275 -53.4100 -12.5121 377627.1847 -4.6002 -4.6312 TCL: Setting parameter langevintemp to 122 TCL: Setting parameter langevinpistontemp to 123 TCL: Running for 500 steps PRESSURE: 32800 -25.9066 -31.1066 -181.136 -18.911 -27.972 16.2401 -140.052 -33.1307 -57.6199 GPRESSURE: 32800 64.601 -77.7554 -159.02 63.5941 -22.4485 87.1565 -150.321 -106.758 -35.7407 PRESSAVG: 32800 44.4362 -51.1868 -77.3198 -75.7539 -26.4629 26.5497 -52.2972 8.03896 -7.43074 GPRESSAVG: 32800 44.9224 -50.8916 -77.988 -77.0194 -26.2613 27.5689 -52.574 6.50426 -7.59738 ENERGY: 32800 127.2623 409.7019 683.5766 18.9185 -188695.1862 22605.5767 31.1486 0.0000 9682.0028 -155136.9988 119.1569 -164819.0016 -155109.9672 118.7196 -37.1662 2.1372 378281.1368 3.5142 3.6879 TCL: Setting parameter langevintemp to 123 TCL: Setting parameter langevinpistontemp to 124 TCL: Running for 500 steps PRESSURE: 33200 106.721 -29.276 -6.953 -54.2228 -15.0759 61.0492 10.0368 41.1656 -88.2733 GPRESSURE: 33200 209.311 2.42106 63.8675 -68.8687 -30.9239 128.536 -13.2618 -26.901 -60.3058 PRESSAVG: 33200 14.8974 -23.7295 -43.4182 -53.7817 10.1101 50.6879 -50.7616 -0.160324 -23.9771 GPRESSAVG: 33200 15.0079 -23.9852 -43.0349 -53.6375 10.066 51.1029 -51.0856 -0.211247 -23.814 ENERGY: 33200 124.4024 398.9842 695.3719 21.8854 -188648.5142 22564.3908 32.8464 0.0000 9720.3521 -155090.2808 119.6288 -164810.6329 -155061.7921 119.4309 1.1240 39.3604 378290.4760 0.3435 0.4200 TCL: Setting parameter langevintemp to 124 TCL: Setting parameter langevinpistontemp to 125 TCL: Running for 500 steps PRESSURE: 33600 -1.36672 -50.7643 54.7887 -33.4369 -59.443 127.035 75.65 47.3928 -220.241 GPRESSURE: 33600 80.7404 -62.7097 -35.4622 -65.6028 -49.0394 174.36 93.9909 5.17221 -190.219 PRESSAVG: 33600 36.5227 -38.696 -63.3784 -71.9058 -40.4037 48.5444 -51.607 22.8921 7.64104 GPRESSAVG: 33600 36.4018 -39.2849 -63.5281 -71.0918 -40.2529 47.7105 -51.1769 23.8289 7.72373 ENERGY: 33600 121.1857 400.6488 690.5275 21.7597 -188584.1126 22534.2109 32.6359 0.0000 9737.5585 -155045.5856 119.8406 -164783.1441 -155018.4747 119.9212 -93.6835 -52.8393 378175.0308 1.2533 1.2909 PRESSURE: 34000 220.927 -16.9703 -22.281 -60.8498 52.7132 38.3721 -12.0868 14.7158 -87.6126 GPRESSURE: 34000 236.81 -38.7866 39.1251 -38.3626 96.6817 76.0968 -63.4721 -21.1806 -23.5378 PRESSAVG: 34000 29.6129 -14.3415 -68.8139 -17.977 -44.4355 77.0338 -59.0809 39.5603 12.4534 GPRESSAVG: 34000 29.3066 -14.4037 -68.9819 -18.9135 -44.437 77.6117 -59.1127 39.2428 12.99 TIMING: 34000 CPU: 1104.14, 0.0331116/step Wall: 1104.14, 0.0331116/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 34000 116.0331 415.3518 691.6955 20.1215 -188705.6938 22612.0938 31.0544 0.0000 9873.6903 -154945.6533 121.5160 -164819.3436 -154918.7557 120.4524 62.0091 103.3178 377541.6063 -0.7898 -0.7135 TCL: Setting parameter langevintemp to 125 TCL: Setting parameter langevinpistontemp to 126 TCL: Running for 500 steps PRESSURE: 34000 224.077 -19.0933 -21.389 -62.9723 51.9077 40.7735 -11.1955 17.1177 -89.3227 GPRESSURE: 34000 236.921 -38.9376 39.0674 -38.5131 96.7322 76.5228 -63.5304 -20.7542 -23.9339 ENERGY: 34000 116.0331 415.3518 691.6955 20.1215 -188705.6940 22612.0938 31.0544 0.0000 9873.3903 -154945.9536 121.5123 -164819.3439 -154918.6231 121.5123 62.2206 103.2398 377541.6063 62.2206 103.2398 LDB: ============= START OF LOAD BALANCING ============== 1129.89 LDB: ============== END OF LOAD BALANCING =============== 1129.89 LDB: =============== DONE WITH MIGRATION ================ 1129.89 LDB: ============= START OF LOAD BALANCING ============== 1131.55 LDB: ============== END OF LOAD BALANCING =============== 1131.55 LDB: =============== DONE WITH MIGRATION ================ 1131.55 PRESSURE: 34400 -26.6973 -44.1651 -149.306 -64.3236 -235.898 -119.978 -172.692 -112.012 -143.333 GPRESSURE: 34400 41.2364 63.665 -169.545 -126.213 -221.945 -119.522 -97.7727 -134.157 -98.7683 PRESSAVG: 34400 43.436 -58.7764 -105.845 -73.3677 -48.0134 22.8991 -90.9692 5.09868 21.8131 GPRESSAVG: 34400 43.8563 -57.9363 -105.395 -73.1463 -48.1687 21.7928 -91.1267 5.87931 21.1196 TIMING: 34400 CPU: 1117.46, 0.0331229/step Wall: 1117.46, 0.0331229/step, 0.000920082 hours remaining, 178.539062 MB of memory in use. ENERGY: 34400 128.6327 397.0797 693.6255 21.4258 -188439.4331 22429.7992 30.5835 0.0000 9904.4357 -154833.8509 121.8944 -164738.2867 -154805.5878 121.1530 -135.3094 -93.1590 378203.5196 5.7452 5.6024 TCL: Setting parameter langevintemp to 126 TCL: Setting parameter langevinpistontemp to 127 TCL: Running for 500 steps PRESSURE: 34800 3.36197 -127.728 -83.5842 -143.525 -178.736 -26.1078 -77.6391 -57.4639 -99.3173 GPRESSURE: 34800 54.1225 -211.077 -64.8563 -146.104 -153.698 -15.444 -67.3378 -120.299 -59.5695 PRESSAVG: 34800 50.8192 -35.204 -84.7565 -76.4606 -67.2548 39.4834 -82.8556 27.6051 23.1528 GPRESSAVG: 34800 50.7492 -35.2429 -85.5075 -76.8975 -67.3355 40.3518 -82.4767 27.4019 23.5144 ENERGY: 34800 130.4876 413.4864 685.3818 20.9205 -188377.8743 22440.5040 32.8172 0.0000 10006.1518 -154648.1250 123.1462 -164654.2768 -154620.7618 121.9455 -91.5639 -53.0483 377989.3817 2.2391 2.3094 TCL: Setting parameter langevintemp to 127 TCL: Setting parameter langevinpistontemp to 128 TCL: Running for 500 steps PRESSURE: 35200 -158.835 54.4925 -74.9662 25.2772 -294.115 169.307 -75.3079 132.421 17.9433 GPRESSURE: 35200 -92.1073 7.58319 -179.989 -4.16273 -278.194 168.123 -18.8194 92.0211 62.553 PRESSAVG: 35200 5.48592 -70.3885 -70.8547 -77.7072 -17.1841 56.2021 -79.5143 37.441 25.6982 GPRESSAVG: 35200 5.14016 -71.0497 -71.2457 -77.0733 -16.5528 56.3782 -79.5684 36.8179 25.5523 ENERGY: 35200 126.7639 404.9303 686.2588 20.9817 -188107.2418 22280.4110 34.7022 0.0000 10017.1632 -154536.0306 123.2817 -164553.1938 -154506.2745 122.9583 -145.0022 -102.5828 378380.7784 4.6667 4.7132 TCL: Setting parameter langevintemp to 128 TCL: Setting parameter langevinpistontemp to 129 TCL: Running for 500 steps PRESSURE: 35600 -113.101 -16.8094 -120.45 -71.8491 -19.3453 96.9939 -113.619 37.4252 118.728 GPRESSURE: 35600 -51.1087 -42.3256 -134.795 -29.7851 4.73339 6.48776 -75.832 10.5927 155.841 PRESSAVG: 35600 33.6115 -67.5052 -94.9592 -97.3208 -15.0274 60.5685 -81.6802 28.6914 -33.9834 GPRESSAVG: 35600 33.9321 -67.49 -94.0752 -97.3294 -15.2426 60.0506 -83.0135 28.4786 -33.7827 ENERGY: 35600 127.4697 424.8644 688.0275 18.7899 -188312.4688 22502.8084 34.2434 0.0000 10148.2704 -154367.9950 124.8953 -164516.2654 -154341.4209 123.5558 -4.5728 36.4886 377970.9366 -5.1331 -5.0311 PRESSURE: 36000 137.539 -17.1036 -85.4139 -59.9071 -158.886 117.378 -108.733 101.554 -260.009 GPRESSURE: 36000 176.271 -2.98924 -98.1709 -100.285 -110.506 162.13 -111.775 135.474 -207.009 PRESSAVG: 36000 56.9205 -57.2303 -104.548 -68.1281 -55.8829 56.2549 -106.747 25.8401 4.16322 GPRESSAVG: 36000 57.3164 -57.492 -104.698 -68.8193 -55.826 56.3089 -106.338 26.1231 3.98468 TIMING: 36000 CPU: 1170.61, 0.0331133/step Wall: 1170.61, 0.0331133/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 136.9484 422.9052 687.8257 20.0409 -188162.7242 22401.9119 33.9442 0.0000 10199.7628 -154259.3852 125.5290 -164459.1479 -154230.0342 124.4897 -93.7853 -47.0813 378316.3154 1.7336 1.8250 TCL: Setting parameter langevintemp to 129 TCL: Setting parameter langevinpistontemp to 130 TCL: Running for 500 steps PRESSURE: 36000 140.487 -18.0981 -87.5051 -60.9021 -154.629 120.376 -110.824 104.551 -261.604 GPRESSURE: 36000 177.081 -2.90372 -98.6214 -100.2 -110.736 162.284 -112.226 135.628 -207.238 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 136.9484 422.9052 687.8257 20.0409 -188162.7237 22401.9119 33.9442 0.0000 10199.4489 -154259.6986 125.5251 -164459.1475 -154231.6336 125.5251 -91.9151 -46.9644 378316.3154 -91.9151 -46.9644 LDB: ============= START OF LOAD BALANCING ============== 1196.22 LDB: ============== END OF LOAD BALANCING =============== 1196.22 LDB: =============== DONE WITH MIGRATION ================ 1196.22 LDB: ============= START OF LOAD BALANCING ============== 1197.88 LDB: ============== END OF LOAD BALANCING =============== 1197.88 LDB: =============== DONE WITH MIGRATION ================ 1197.88 PRESSURE: 36400 -40.6867 -6.0468 -80.3529 -77.1648 64.0354 85.0288 -70.8339 101.024 148.477 GPRESSURE: 36400 5.91019 -69.3496 -73.0269 -89.4223 109.106 35.1771 -77.7056 100.381 174.605 PRESSAVG: 36400 73.2424 -29.5888 -108.036 -59.0121 -32.7593 67.4908 -98.6744 36.892 -23.7738 GPRESSAVG: 36400 73.2526 -29.2655 -108.711 -58.9071 -32.6723 68.2092 -97.7809 36.6085 -23.8004 TIMING: 36400 CPU: 1183.93, 0.0331273/step Wall: 1183.93, 0.0331273/step, 0.000920204 hours remaining, 178.539062 MB of memory in use. ENERGY: 36400 135.1480 418.5064 680.1171 22.4077 -188165.3486 22506.9762 30.2573 0.0000 10215.3619 -154156.5739 125.7210 -164371.9358 -154128.8165 125.3820 57.2753 96.5407 377867.1602 5.5698 5.5933 TCL: Setting parameter langevintemp to 130 TCL: Setting parameter langevinpistontemp to 131 TCL: Running for 500 steps PRESSURE: 36800 73.4727 -169.291 49.8828 -198.349 -17.0926 160.106 57.1951 82.396 -24.7932 GPRESSURE: 36800 30.4332 -194.733 80.7236 -143.172 55.3641 215.119 77.5674 9.22465 72.9664 PRESSAVG: 36800 47.9127 -47.6422 -91.6233 -83.7969 -31.5922 46.275 -85.5192 18.4006 -12.4345 GPRESSAVG: 36800 47.5317 -48.1516 -91.2951 -83.1417 -31.6613 46.0773 -85.987 17.8374 -11.926 ENERGY: 36800 127.2198 410.0509 693.9201 16.5536 -188017.8939 22395.4335 35.2858 0.0000 10301.1195 -154038.3108 126.7764 -164339.4304 -154009.5392 125.9933 10.5290 52.9212 377636.8129 1.2953 1.3148 TCL: Setting parameter langevintemp to 131 TCL: Setting parameter langevinpistontemp to 132 TCL: Running for 500 steps PRESSURE: 37200 -455.78 -45.6347 -145.763 -41.3771 -229.918 -9.68796 -128.921 -14.2813 -38.7494 GPRESSURE: 37200 -393.172 -95.4764 -212.47 -59.9992 -217.924 26.834 -72.2924 -7.23218 2.44688 PRESSAVG: 37200 -5.10144 -43.3952 -88.0875 -46.766 -19.6844 27.5432 -88.1325 -2.24889 28.0676 GPRESSAVG: 37200 -4.30598 -43.3886 -87.5618 -46.5197 -19.9686 28.4264 -88.6685 -2.68223 27.7695 ENERGY: 37200 137.9815 421.5249 686.5687 16.9825 -187589.4574 22112.1161 29.7144 0.0000 10320.1651 -153864.4042 127.0108 -164184.5693 -153834.8775 127.3305 -241.4824 -202.8831 378614.8841 1.0939 1.1650 TCL: Setting parameter langevintemp to 132 TCL: Setting parameter langevinpistontemp to 133 TCL: Running for 500 steps PRESSURE: 37600 -133.439 -21.9325 -17.9249 -24.5625 -54.174 42.8059 -8.56066 22.9709 -15.6966 GPRESSURE: 37600 -93.6306 4.19074 11.5402 -2.74228 -19.2454 8.7173 -28.8514 59.6042 38.5107 PRESSAVG: 37600 37.0494 4.64889 -110.549 -18.0507 -43.8414 -1.39502 -93.6507 -11.5684 9.6498 GPRESSAVG: 37600 36.3802 4.65985 -110.737 -18.2229 -43.3105 -2.54579 -93.0352 -10.8639 10.056 ENERGY: 37600 138.1124 409.2178 693.4984 24.2576 -187796.4847 22279.7397 34.2880 0.0000 10500.2111 -153717.1598 129.2266 -164217.3709 -153686.1029 127.9765 -67.7697 -24.7884 377848.7822 0.9526 1.0419 PRESSURE: 38000 6.02753 -128.734 -108.822 -43.0902 15.9573 21.8656 -81.2206 -23.6143 -134.585 GPRESSURE: 38000 28.7371 -81.8905 -146.895 -54.7243 44.7751 4.50393 -70.3302 -47.1584 -63.538 PRESSAVG: 38000 -11.2186 -3.43966 -90.5892 5.49565 12.1789 35.1086 -61.1657 10.3888 6.9105 GPRESSAVG: 38000 -10.669 -3.01584 -90.845 4.72245 12.2986 34.5083 -61.3868 11.2723 6.34533 TIMING: 38000 CPU: 1237.08, 0.0330832/step Wall: 1237.08, 0.0330832/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 38000 139.9401 425.4241 695.8204 19.2071 -187717.6798 22291.1072 33.4333 0.0000 10384.4789 -153728.2688 127.8023 -164112.7477 -153701.3625 128.3320 -37.5335 3.3247 377882.4328 2.6236 2.6583 TCL: Setting parameter langevintemp to 133 TCL: Setting parameter langevinpistontemp to 134 TCL: Running for 500 steps PRESSURE: 38000 1.72383 -128.402 -107.85 -42.7584 15.704 21.9004 -80.2483 -23.5796 -132.4 GPRESSURE: 38000 28.4076 -81.9465 -147.065 -54.7806 44.9939 4.52159 -70.4991 -47.1409 -63.9807 ENERGY: 38000 139.9401 425.4241 695.8204 19.2071 -187717.6796 22291.1072 33.4333 0.0000 10384.1530 -153728.5945 127.7983 -164112.7475 -153700.6575 127.7983 -38.3242 3.1402 377882.4328 -38.3242 3.1402 LDB: ============= START OF LOAD BALANCING ============== 1262.56 LDB: ============== END OF LOAD BALANCING =============== 1262.56 LDB: =============== DONE WITH MIGRATION ================ 1262.56 LDB: ============= START OF LOAD BALANCING ============== 1264.22 LDB: ============== END OF LOAD BALANCING =============== 1264.22 LDB: =============== DONE WITH MIGRATION ================ 1264.22 PRESSURE: 38400 53.2562 50.4188 -117.01 41.3495 -41.2182 -48.8012 -185.828 -116.636 -181.135 GPRESSURE: 38400 117.474 40.4402 -191.255 36.6769 12.066 -15.0201 -149.871 -149.393 -179.463 PRESSAVG: 38400 26.0197 1.20186 -115.51 -10.4932 20.1971 28.8202 -91.1745 -4.36166 -54.0435 GPRESSAVG: 38400 25.7695 1.29116 -115.403 -9.65403 19.5851 29.2888 -91.2994 -4.89455 -53.3775 TIMING: 38400 CPU: 1250.38, 0.0331035/step Wall: 1250.38, 0.0331035/step, 0.000919542 hours remaining, 178.539062 MB of memory in use. ENERGY: 38400 144.3488 397.7396 689.0626 25.7180 -187600.6028 22277.4817 30.5797 0.0000 10491.6957 -153543.9766 129.1218 -164035.6723 -153515.1821 129.0393 -56.3657 -16.6410 378028.9754 -2.6089 -2.6743 TCL: Setting parameter langevintemp to 134 TCL: Setting parameter langevinpistontemp to 135 TCL: Running for 500 steps PRESSURE: 38800 86.373 47.5979 -116.02 55.1286 -81.8286 57.4298 -93.9812 -1.27432 41.9226 GPRESSURE: 38800 159.468 -14.077 -66.6946 124.492 -85.1173 76.1497 -180.714 16.5823 84.2085 PRESSAVG: 38800 31.163 8.7924 -91.9919 16.2031 -29.0841 70.433 -90.53 30.7611 -13.0897 GPRESSAVG: 38800 30.9945 9.14017 -92.0029 15.7077 -28.4401 70.9698 -89.7651 31.3316 -13.4202 ENERGY: 38800 129.5158 398.5666 691.6907 19.8405 -187459.0234 22168.9386 29.2267 0.0000 10637.9221 -153383.3224 130.9214 -164021.2445 -153354.4483 129.9652 15.4890 52.8530 377657.9013 -3.6703 -3.6219 TCL: Setting parameter langevintemp to 135 TCL: Setting parameter langevinpistontemp to 136 TCL: Running for 500 steps PRESSURE: 39200 190.286 51.44 -39.6527 54.1897 172.216 168.845 -27.5651 141.972 61.7491 GPRESSURE: 39200 219.575 150.941 -51.8919 -38.1644 223.632 184.714 -37.301 170.088 100.21 PRESSAVG: 39200 58.1982 15.0074 -106.515 0.279422 -40.9686 38.2627 -84.9833 21.6448 -31.4902 GPRESSAVG: 39200 58.3982 14.1367 -106.8 0.805258 -41.2341 36.8866 -84.8352 22.0378 -31.5037 ENERGY: 39200 124.0765 427.5326 684.5342 23.9168 -187532.5735 22333.0469 34.4592 0.0000 10649.1854 -153255.8221 131.0600 -163905.0075 -153226.8987 131.0651 141.4170 181.1392 377995.7914 -4.7536 -4.7798 TCL: Setting parameter langevintemp to 136 TCL: Setting parameter langevinpistontemp to 137 TCL: Running for 500 steps PRESSURE: 39600 -99.3067 -96.0283 -125.604 -131.568 157.89 -22.8921 -111.509 13.7734 -229.636 GPRESSURE: 39600 -63.8056 -69.4626 -151.472 -82.197 197.113 43.7004 -128.173 -20.8479 -179.36 PRESSAVG: 39600 26.1595 15.0582 -134.922 2.3494 8.16999 26.9332 -109.549 6.04378 -34.901 GPRESSAVG: 39600 25.7795 15.3607 -134.417 2.73497 8.09624 27.3761 -109.117 4.96364 -34.2974 ENERGY: 39600 133.6977 429.9325 688.0351 21.1335 -187367.9819 22154.7825 36.4145 0.0000 10768.0539 -153135.9323 132.5230 -163903.9862 -153107.9235 131.6838 -57.0177 -15.3509 377731.3383 -0.1905 -0.1406 PRESSURE: 40000 15.4958 97.3906 -215.214 57.9579 -93.9798 98.6746 -159.321 99.0246 -208.917 GPRESSURE: 40000 51.1681 47.8463 -231.257 81.6898 -23.6281 58.0367 -179.403 48.1969 -194.634 PRESSAVG: 40000 56.0803 20.2697 -107.96 -9.37213 13.3861 68.8058 -107.636 24.4096 -65.0882 GPRESSAVG: 40000 56.2266 20.1711 -108.436 -9.73636 13.5067 68.8841 -107.882 24.9439 -65.2454 TIMING: 40000 CPU: 1303.52, 0.0330924/step Wall: 1303.52, 0.0330924/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 135.5351 424.6861 689.7135 22.6648 -187188.1193 22058.4145 38.3336 0.0000 10841.9083 -152976.8634 133.4319 -163818.7717 -152943.5186 132.4945 -95.8003 -55.6979 378210.3206 1.4594 1.4960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40000) takes 0.039 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=40000) takes 0.022 seconds, 178.539 MB of memory in use TCL: Setting parameter langevintemp to 137 TCL: Setting parameter langevinpistontemp to 138 TCL: Running for 500 steps PRESSURE: 40000 17.38 97.3513 -213.767 57.9186 -92.9438 100.657 -157.875 101.007 -205.904 GPRESSURE: 40000 51.7019 47.9889 -231.262 81.8324 -23.6517 58.2095 -179.409 48.37 -194.055 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 135.5351 424.6861 689.7135 22.6648 -187188.1193 22058.4145 38.3336 0.0000 10841.5752 -152977.1964 133.4278 -163818.7716 -152947.2693 133.4278 -93.8227 -55.3350 378210.3206 -93.8227 -55.3350 LDB: ============= START OF LOAD BALANCING ============== 1328.98 LDB: ============== END OF LOAD BALANCING =============== 1328.98 LDB: =============== DONE WITH MIGRATION ================ 1328.98 LDB: ============= START OF LOAD BALANCING ============== 1330.58 LDB: ============== END OF LOAD BALANCING =============== 1330.58 LDB: =============== DONE WITH MIGRATION ================ 1330.58 PRESSURE: 40400 -21.3214 81.0374 -201.927 32.5454 112.678 21.5819 -214.795 2.66589 -9.85068 GPRESSURE: 40400 67.7117 76.7653 -168.18 78.3783 137.749 -14.3754 -221.244 37.4964 -4.48094 PRESSAVG: 40400 42.6812 12.8948 -134.22 -14.1591 40.0629 26.5693 -151.025 1.11707 -83.9666 GPRESSAVG: 40400 42.3143 13.3264 -134.241 -14.7351 40.8637 26.3531 -150.887 0.805359 -84.3678 TIMING: 40400 CPU: 1316.56, 0.032033/step Wall: 1316.56, 0.032033/step, 0.000889805 hours remaining, 178.539062 MB of memory in use. ENERGY: 40400 137.3527 415.9783 688.5677 25.3652 -187172.0754 22143.5654 31.4619 0.0000 10884.7058 -152845.0784 133.9586 -163729.7842 -152817.1077 133.6449 27.1686 66.9933 377566.3143 -0.4075 -0.3966 TCL: Setting parameter langevintemp to 138 TCL: Setting parameter langevinpistontemp to 139 TCL: Running for 500 steps PRESSURE: 40800 229.908 52.6947 -32.5602 51.354 48.9794 -28.0013 -46.6123 21.438 61.2851 GPRESSURE: 40800 278.916 9.76713 26.6705 56.8839 103.153 -31.0735 -45.5609 -10.1072 69.763 PRESSAVG: 40800 60.2091 -11.3041 -93.2882 -43.3061 -10.886 19.3598 -98.3488 -2.82238 -49.2251 GPRESSAVG: 40800 60.4621 -11.0891 -92.683 -43.6549 -10.932 19.4196 -98.7759 -2.33006 -49.2319 ENERGY: 40800 133.9991 442.7654 683.1672 25.1857 -187240.2165 22259.4964 34.2708 0.0000 10796.1328 -152865.1990 132.8685 -163661.3318 -152834.6023 134.0027 113.3909 150.6106 378058.0860 0.0327 0.0994 TCL: Setting parameter langevintemp to 139 TCL: Setting parameter langevinpistontemp to 140 TCL: Running for 500 steps PRESSURE: 41200 27.1869 66.2049 -104.524 28.2579 99.119 131.784 -94.5481 87.8611 74.0669 GPRESSURE: 41200 51.8739 25.5922 -73.5966 39.7529 173.766 138.903 -92.2135 127.783 97.5581 PRESSAVG: 41200 47.6429 -20.2639 -113.814 -39.8685 -11.6651 31.3451 -91.2908 18.8544 -30.4972 GPRESSAVG: 41200 47.4458 -20.3811 -114.012 -39.3537 -11.2535 30.8442 -91.1008 19.3798 -30.3751 ENERGY: 41200 146.2017 422.1158 689.1539 23.9134 -187225.3169 22238.7109 37.8661 0.0000 10869.6715 -152797.6835 133.7736 -163667.3550 -152766.5307 134.1785 66.7909 107.7325 377627.6683 1.8269 1.9391 TCL: Setting parameter langevintemp to 140 TCL: Setting parameter langevinpistontemp to 141 TCL: Running for 500 steps PRESSURE: 41600 -237.932 36.4468 -153.686 57.1194 -103.202 107.677 -73.6077 86.1198 -24.1778 GPRESSURE: 41600 -166.625 32.5704 -175.586 19.9911 -92.7184 78.377 -43.5866 123.489 12.3549 PRESSAVG: 41600 44.8896 -26.588 -115.371 -50.0311 1.33392 54.9804 -107.58 17.5036 -57.1509 GPRESSAVG: 41600 45.0144 -26.093 -114.841 -49.971 0.970854 55.4156 -107.058 17.0773 -56.5522 ENERGY: 41600 141.3375 425.9936 690.5629 24.6333 -186983.5442 22037.6907 36.4600 0.0000 11055.0988 -152571.7672 136.0556 -163626.8660 -152540.1656 135.0129 -121.7707 -82.3294 378312.9402 -3.6425 -3.5223 PRESSURE: 42000 133.075 -95.5264 -87.3226 -109.906 41.2856 16.3688 -23.235 3.74259 55.3069 GPRESSURE: 42000 158.793 -123.671 -100.387 -119.413 100.497 34.4747 -5.55346 -27.2362 99.2742 PRESSAVG: 42000 89.5221 -45.4616 -139.414 -55.9825 -24.3711 40.613 -111.06 8.97833 -60.3287 GPRESSAVG: 42000 89.3532 -45.595 -139.879 -55.9148 -24.0656 40.4545 -111.111 8.56041 -60.4908 TIMING: 42000 CPU: 1367.91, 0.0319774/step Wall: 1367.91, 0.0319774/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 42000 138.4116 427.0966 688.0548 27.1576 -187118.1880 22251.2984 35.9559 0.0000 11075.2897 -152474.9234 136.3041 -163550.2131 -152444.0667 136.0516 76.5560 119.5212 377872.8519 1.6074 1.5989 TCL: Setting parameter langevintemp to 141 TCL: Setting parameter langevinpistontemp to 142 TCL: Running for 500 steps PRESSURE: 42000 132.985 -93.6196 -85.3303 -107.999 42.0155 17.5178 -21.2429 4.89072 54.3478 GPRESSURE: 42000 159.21 -123.898 -100.393 -119.64 100.414 34.9201 -5.55967 -26.7916 98.9475 ENERGY: 42000 138.4116 427.0966 688.0548 27.1576 -187118.1878 22251.2984 35.9559 0.0000 11074.9428 -152475.2701 136.2999 -163550.2129 -152444.7515 136.2999 76.4495 119.5240 377872.8519 76.4495 119.5240 LDB: ============= START OF LOAD BALANCING ============== 1393.04 LDB: ============== END OF LOAD BALANCING =============== 1393.04 LDB: =============== DONE WITH MIGRATION ================ 1393.04 LDB: ============= START OF LOAD BALANCING ============== 1394.65 LDB: ============== END OF LOAD BALANCING =============== 1394.65 LDB: =============== DONE WITH MIGRATION ================ 1394.65 PRESSURE: 42400 -25.1158 11.8448 -2.04177 -4.54645 94.7794 23.688 -5.56608 45.7875 -184.663 GPRESSURE: 42400 -30.1894 -79.5628 30.4247 34.3665 137.839 47.8461 -33.6054 95.7645 -109.497 PRESSAVG: 42400 58.75 -10.4441 -114.574 -49.2946 -26.3275 42.1809 -85.7534 34.354 -39.1834 GPRESSAVG: 42400 59.2405 -10.2185 -114.075 -48.4641 -26.6227 43.3291 -86.2087 33.7831 -39.0971 TIMING: 42400 CPU: 1380.76, 0.0319965/step Wall: 1380.76, 0.0319965/step, 0.000888792 hours remaining, 178.539062 MB of memory in use. ENERGY: 42400 145.3132 412.9932 692.1296 22.4219 -186779.7318 22033.9071 36.7066 0.0000 11136.6506 -152299.6095 137.0593 -163436.2601 -152269.5888 136.8061 -38.3330 -0.6158 377583.8043 -2.2536 -2.1598 TCL: Setting parameter langevintemp to 142 TCL: Setting parameter langevinpistontemp to 143 TCL: Running for 500 steps PRESSURE: 42800 -35.9889 -87.273 15.6815 -93.2025 -1.94296 90.2191 30.0381 13.5951 -195.811 GPRESSURE: 42800 -4.46095 -95.4206 17.28 -116.004 31.4988 147.909 1.99827 19.7476 -142.545 PRESSAVG: 42800 76.5653 -5.5689 -60.7084 -21.5976 20.3255 98.2135 -86.6712 71.2224 -69.7346 GPRESSAVG: 42800 76.4045 -5.48942 -61.0745 -22.0198 20.6857 97.4955 -86.3298 71.2546 -69.9974 ENERGY: 42800 134.1161 438.0528 702.3796 25.8965 -186696.6554 22003.1372 33.3085 0.0000 11287.8055 -152071.9592 138.9196 -163359.7647 -152043.8424 137.9308 -77.9142 -38.5025 378157.5263 9.0521 9.0309 TCL: Setting parameter langevintemp to 143 TCL: Setting parameter langevinpistontemp to 144 TCL: Running for 500 steps PRESSURE: 43200 209.379 59.9496 -42.3447 33.0195 -72.6112 -63.1503 -28.8182 -81.8094 -93.3409 GPRESSURE: 43200 240.338 23.7849 -28.2037 78.7135 -34.3632 -102.212 -59.2097 -80.6992 -34.2486 PRESSAVG: 43200 85.8878 -18.7845 -85.9219 -32.9965 -6.48265 48.1349 -63.5627 0.725217 -66.4647 GPRESSAVG: 43200 86.515 -19.0389 -85.9183 -32.9551 -6.63692 47.4189 -63.9285 1.25496 -66.648 ENERGY: 43200 139.3686 452.0720 685.0686 26.7327 -186631.8740 22010.5085 31.4602 0.0000 11303.7599 -151982.9034 139.1159 -163286.6633 -151953.0068 138.8214 14.4757 57.2422 378131.1143 4.3135 4.4100 TCL: Setting parameter langevintemp to 144 TCL: Setting parameter langevinpistontemp to 145 TCL: Running for 500 steps PRESSURE: 43600 116.961 29.6036 -19.2496 15.4948 -10.0059 89.3471 -85.9863 49.5367 35.7775 GPRESSURE: 43600 169.61 12.671 -1.50932 3.42991 18.3024 60.0286 -74.4844 14.3943 78.6457 PRESSAVG: 43600 73.3832 -5.81959 -68.518 -17.9557 -56.5002 80.67 -62.2753 53.4722 -23.7052 GPRESSAVG: 43600 72.8523 -5.34866 -68.6401 -17.6825 -55.7414 82.1543 -61.7094 52.494 -23.5274 ENERGY: 43600 146.1641 445.8659 690.3837 24.2975 -186636.7021 22020.1326 37.4791 0.0000 11367.2588 -151905.1203 139.8974 -163272.3791 -151876.0952 139.2601 47.5776 88.8527 377990.1244 -2.2741 -2.1388 PRESSURE: 44000 113.138 -117.351 10.452 -80.9003 258.875 -60.7112 2.06815 -104.534 -169.288 GPRESSURE: 44000 159.098 -73.8336 9.01812 -97.8821 288.049 -2.10495 45.615 -147.085 -118.41 PRESSAVG: 44000 67.3873 -12.3997 -59.3544 -7.55291 -36.4583 65.6481 -63.2697 48.2127 -31.1708 GPRESSAVG: 44000 67.7172 -12.1608 -59.1786 -8.61271 -37.476 64.4443 -63.4662 48.9355 -30.5228 TIMING: 44000 CPU: 1432.12, 0.0319829/step Wall: 1432.12, 0.0319829/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 136.9647 459.4175 679.7479 20.1206 -186541.6882 22050.5314 36.3893 0.0000 11423.3436 -151735.1731 140.5876 -163158.5167 -151702.5110 140.1993 67.5752 109.5788 378010.5617 -0.0806 -0.0938 TCL: Setting parameter langevintemp to 145 TCL: Setting parameter langevinpistontemp to 146 TCL: Running for 500 steps PRESSURE: 44000 118.735 -117.307 11.882 -80.8567 259.175 -58.1873 3.49893 -102.01 -166.882 GPRESSURE: 44000 159.072 -73.9624 8.6217 -98.0112 288.344 -2.3849 45.2193 -147.365 -118.164 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 136.9647 459.4175 679.7479 20.1206 -186541.6882 22050.5315 36.3893 0.0000 11422.9892 -151735.5275 140.5833 -163158.5167 -151704.6316 140.5833 70.3427 109.7508 378010.5617 70.3427 109.7508 LDB: ============= START OF LOAD BALANCING ============== 1457.14 LDB: ============== END OF LOAD BALANCING =============== 1457.14 LDB: =============== DONE WITH MIGRATION ================ 1457.14 LDB: ============= START OF LOAD BALANCING ============== 1458.74 LDB: ============== END OF LOAD BALANCING =============== 1458.74 LDB: =============== DONE WITH MIGRATION ================ 1458.74 PRESSURE: 44400 208.237 159.588 -185.211 185.536 242.569 288.137 -227.633 234.004 142.471 GPRESSURE: 44400 246.099 207.04 -167.433 251.411 258.377 224.282 -236.498 252.519 207.647 PRESSAVG: 44400 41.12 46.3963 -105.442 30.4249 -5.95323 82.3553 -102.398 75.3961 -45.1726 GPRESSAVG: 44400 41.3459 46.5647 -105.203 30.2173 -4.90614 83.1792 -102.325 75.6031 -46.3345 TIMING: 44400 CPU: 1444.98, 0.0319992/step Wall: 1444.98, 0.0319992/step, 0.000888868 hours remaining, 178.539062 MB of memory in use. ENERGY: 44400 139.7078 447.2868 688.9378 25.2700 -186499.6413 22188.3395 36.1701 0.0000 11461.7318 -151512.1976 141.0601 -162973.9294 -151479.5881 141.0350 197.7592 237.3746 377879.6139 -3.3353 -3.2982 TCL: Setting parameter langevintemp to 146 TCL: Setting parameter langevinpistontemp to 147 TCL: Running for 500 steps PRESSURE: 44800 -84.061 46.2307 -195.481 19.1986 -125.784 41.011 -188.584 26.5249 -339.329 GPRESSURE: 44800 -56.782 34.0186 -162.671 24.3566 -37.2609 22.3088 -169.069 85.8922 -338.459 PRESSAVG: 44800 86.8991 0.226267 -72.9915 -14.2702 -21.4859 80.5602 -83.0646 72.413 -39.7465 GPRESSAVG: 44800 86.5391 0.128956 -73.4992 -13.031 -21.702 80.0828 -83.2962 72.0157 -38.5824 ENERGY: 44800 140.6374 459.3812 689.5103 29.8488 -185820.5618 21577.6867 38.4573 0.0000 11565.5461 -151319.4941 142.3377 -162885.0402 -151285.8267 142.5226 -183.0583 -144.1674 378441.9419 8.5556 8.7516 TCL: Setting parameter langevintemp to 147 TCL: Setting parameter langevinpistontemp to 148 TCL: Running for 500 steps PRESSURE: 45200 -132.688 -99.0954 -40.1517 -42.0009 -179.962 20.122 -75.7914 -6.7314 -139.916 GPRESSURE: 45200 -77.2663 -119.951 4.21764 -34.9565 -125.068 -13.7889 -32.4573 91.1033 -121.149 PRESSAVG: 45200 46.4847 -12.7534 -84.7605 -13.8178 -5.94658 49.5691 -70.3273 48.5908 -28.6287 GPRESSAVG: 45200 46.7117 -13.0991 -84.7246 -14.3374 -5.98999 49.9108 -70.1857 48.8509 -28.6221 ENERGY: 45200 146.1654 446.1624 696.8710 22.7837 -185849.2550 21581.7182 33.7276 0.0000 11705.7521 -151216.0747 144.0633 -162921.8268 -151186.4822 143.3542 -150.8552 -107.8275 377860.2208 3.9698 4.0332 TCL: Setting parameter langevintemp to 148 TCL: Setting parameter langevinpistontemp to 149 TCL: Running for 500 steps PRESSURE: 45600 61.9085 -3.39003 82.0376 10.6679 -197.176 130.088 87.4919 70.1367 -136.907 GPRESSURE: 45600 94.5308 6.90073 164.673 91.9696 -131.918 177.452 -38.9384 15.7779 -123.119 PRESSAVG: 45600 73.3926 -4.11944 -81.4479 -5.04153 -40.5555 46.6161 -104.074 7.62543 -34.4234 GPRESSAVG: 45600 72.8754 -4.237 -82.5081 -5.09606 -39.4665 46.2405 -103.348 7.07819 -34.5866 ENERGY: 45600 144.8993 443.5480 694.2534 25.8507 -185822.9042 21668.9246 35.1284 0.0000 11725.9152 -151084.3845 144.3114 -162810.2997 -151052.0135 144.2291 -90.7251 -53.5020 378060.9609 -0.5288 -0.3926 PRESSURE: 46000 -135.229 -159.021 -77.1432 -132.608 -58.8898 -41.3351 -85.4047 -23.22 69.791 GPRESSURE: 46000 -113.951 -85.4803 -84.3427 -141.867 4.0511 -44.5629 -60.8333 32.722 103.663 PRESSAVG: 46000 66.3927 36.5437 -14.457 19.1988 -55.9575 14.5286 -36.1713 22.2935 -13.2324 GPRESSAVG: 46000 66.5476 35.5637 -13.9292 18.7446 -56.8129 15.6646 -35.8396 21.9413 -12.6269 TIMING: 46000 CPU: 1496.33, 0.0319788/step Wall: 1496.33, 0.0319788/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 46000 151.7552 452.3002 689.0480 22.5078 -185777.0212 21694.8314 27.3332 0.0000 11814.6074 -150924.6380 145.4029 -162739.2454 -150889.7389 144.6625 -41.4426 -2.0789 377866.1892 -0.9324 -0.9641 TCL: Setting parameter langevintemp to 149 TCL: Setting parameter langevinpistontemp to 150 TCL: Running for 500 steps PRESSURE: 46000 -130.143 -161.112 -75.8705 -134.699 -61.4968 -41.0358 -84.1314 -22.9211 74.8433 GPRESSURE: 46000 -113.474 -85.4176 -84.2841 -141.805 4.15254 -44.7133 -60.7741 32.5713 104.248 ENERGY: 46000 151.7552 452.3002 689.0480 22.5078 -185777.0219 21694.8314 27.3332 0.0000 11814.2407 -150925.0055 145.3984 -162739.2462 -150893.1306 145.3984 -38.9322 -1.6913 377866.1892 -38.9322 -1.6913 LDB: ============= START OF LOAD BALANCING ============== 1521.21 LDB: ============== END OF LOAD BALANCING =============== 1521.21 LDB: =============== DONE WITH MIGRATION ================ 1521.21 LDB: ============= START OF LOAD BALANCING ============== 1522.81 LDB: ============== END OF LOAD BALANCING =============== 1522.81 LDB: =============== DONE WITH MIGRATION ================ 1522.81 PRESSURE: 46400 -128.181 37.4778 -66.5989 35.3975 -35.275 -59.5167 -43.3682 -46.4164 -156.89 GPRESSURE: 46400 -111.858 32.5086 -111.305 27.3089 19.3196 -79.612 16.0698 -47.1635 -118.074 PRESSAVG: 46400 81.0544 27.712 -60.9212 8.43896 -64.4751 40.1357 -58.7154 34.0916 -6.63509 GPRESSAVG: 46400 80.9908 29.003 -60.5643 8.96909 -63.7755 40.0082 -59.8017 34.0403 -7.41777 TIMING: 46400 CPU: 1509.19, 0.0320059/step Wall: 1509.19, 0.0320059/step, 0.000889054 hours remaining, 178.539062 MB of memory in use. ENERGY: 46400 143.9754 463.7680 690.3412 22.0004 -185554.0797 21551.2250 29.2438 0.0000 11821.5835 -150831.9425 145.4888 -162653.5260 -150797.9898 145.5409 -106.7821 -70.2042 378566.9421 3.3148 3.2658 TCL: Setting parameter langevintemp to 150 TCL: Setting parameter langevinpistontemp to 151 TCL: Running for 500 steps PRESSURE: 46800 144.322 65.7582 14.266 74.3612 -273.847 204.432 29.2714 165.447 -120.337 GPRESSURE: 46800 205.861 74.7795 38.6477 95.5492 -234.666 298.259 -28.9897 -0.410307 -103.186 PRESSAVG: 46800 93.386 34.6099 -69.9109 17.0645 -50.673 36.5498 -60.3875 26.4081 -24.2875 GPRESSAVG: 46800 93.8132 34.2575 -70.0408 17.492 -51.1118 35.9135 -59.9278 25.945 -24.2005 ENERGY: 46800 136.9976 458.7017 692.4552 22.3251 -185416.0760 21525.3913 35.0897 0.0000 11878.8736 -150666.2417 146.1939 -162545.1154 -150631.9517 146.1662 -83.2873 -43.9969 378060.7085 6.1418 6.1670 TCL: Setting parameter langevintemp to 151 TCL: Setting parameter langevinpistontemp to 152 TCL: Running for 500 steps PRESSURE: 47200 -115.366 -8.45346 125.808 -15.389 -57.856 16.8072 127.042 44.2166 -95.018 GPRESSURE: 47200 -135.822 -117.278 111.131 39.6906 9.97064 -23.0966 184.142 49.7499 -21.3996 PRESSAVG: 47200 69.9485 28.7616 -62.8552 31.2884 -30.079 66.4677 -50.2146 60.3663 -50.7992 GPRESSAVG: 47200 69.9114 28.4625 -63.1513 31.4018 -30.4304 66.7579 -50.6777 61.3261 -49.9407 ENERGY: 47200 141.2544 446.1100 692.9086 22.2747 -185524.8508 21575.1183 34.4424 0.0000 12091.8171 -150520.9252 148.8146 -162612.7424 -150487.0468 147.1093 -89.4133 -49.0836 378134.7943 -3.6432 -3.4866 TCL: Setting parameter langevintemp to 152 TCL: Setting parameter langevinpistontemp to 153 TCL: Running for 500 steps PRESSURE: 47600 16.1678 -16.0432 -241.205 -44.5914 -29.6129 -52.5695 -195.568 -37.1153 -145.809 GPRESSURE: 47600 25.2169 3.98909 -267.871 -30.6527 -3.83187 -95.084 -135.297 37.8752 -62.8094 PRESSAVG: 47600 61.2108 14.032 -56.4333 10.8036 -37.7601 24.5967 -73.2877 0.364507 -19.8625 GPRESSAVG: 47600 61.4273 14.0795 -55.6633 10.1287 -37.7238 24.6188 -72.8886 -1.41721 -19.9293 ENERGY: 47600 156.6318 464.4651 688.2574 24.3083 -185351.1552 21599.7936 34.1746 0.0000 12012.7296 -150370.7947 147.8412 -162383.5243 -150340.9954 147.9431 -53.0849 -13.8081 378134.5639 1.1961 1.2581 PRESSURE: 48000 -129.356 63.9009 -31.8327 92.5866 -399.338 87.5774 -44.252 6.757 -193.674 GPRESSURE: 48000 -105.572 87.1458 -39.3403 99.8864 -298.976 135.031 -66.0242 -52.3685 -206.143 PRESSAVG: 48000 73.5385 21.6786 -101.231 34.036 -43.8917 26.6271 -89.2299 5.03563 -40.5053 GPRESSAVG: 48000 73.8837 22.336 -100.986 34.5509 -44.2585 25.9216 -89.7113 6.32216 -40.4109 TIMING: 48000 CPU: 1560.58, 0.0320018/step Wall: 1560.58, 0.0320018/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 152.1787 476.6940 694.3082 28.8825 -185071.2415 21365.1258 41.8129 0.0000 12042.7169 -150269.5224 148.2103 -162312.2393 -150237.7962 148.4996 -240.7894 -203.5638 379025.5360 -3.6195 -3.5952 TCL: Setting parameter langevintemp to 153 TCL: Setting parameter langevinpistontemp to 154 TCL: Running for 500 steps PRESSURE: 48000 -133.555 65.6045 -33.2585 94.2904 -401.119 88.1523 -45.6774 7.33217 -195.613 GPRESSURE: 48000 -105.868 86.5317 -39.3076 99.2725 -298.827 135.004 -65.9912 -52.3946 -206.092 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 152.1787 476.6940 694.3082 28.8825 -185071.2412 21365.1258 41.8129 0.0000 12042.3390 -150269.9001 148.2056 -162312.2391 -150238.0204 148.2056 -243.4289 -203.5955 379025.5360 -243.4289 -203.5955 LDB: ============= START OF LOAD BALANCING ============== 1585.33 LDB: ============== END OF LOAD BALANCING =============== 1585.33 LDB: =============== DONE WITH MIGRATION ================ 1585.34 LDB: ============= START OF LOAD BALANCING ============== 1586.94 LDB: ============== END OF LOAD BALANCING =============== 1586.94 LDB: =============== DONE WITH MIGRATION ================ 1586.94 PRESSURE: 48400 123.522 -128.756 -172.332 -152.61 -71.7673 17.7982 -171.462 53.4084 -148.128 GPRESSURE: 48400 144.233 -173.009 -108.488 -213.86 -26.5746 -10.1271 -250.142 66.7888 -89.0554 PRESSAVG: 48400 96.391 57.015 -65.8832 47.5631 -68.778 16.8817 -71.3782 3.53951 -42.221 GPRESSAVG: 48400 96.1824 56.5329 -65.8832 47.4789 -68.5243 17.4112 -71.0549 4.10387 -42.0607 TIMING: 48400 CPU: 1573.44, 0.0320146/step Wall: 1573.44, 0.0320146/step, 0.000889293 hours remaining, 178.539062 MB of memory in use. ENERGY: 48400 153.2686 467.1329 689.4465 27.1067 -185373.2433 21664.8958 30.9311 0.0000 12145.3480 -150195.1138 149.4734 -162340.4618 -150159.9338 149.2417 -32.1244 9.5343 378072.2386 -4.8693 -4.8009 TCL: Setting parameter langevintemp to 154 TCL: Setting parameter langevinpistontemp to 155 TCL: Running for 500 steps PRESSURE: 48800 53.7708 49.1705 -154.739 59.2944 14.9285 -1.92206 -93.5587 7.62078 -145.106 GPRESSURE: 48800 114.961 66.0049 -259.526 13.5948 49.7442 5.9808 -55.2409 48.9294 -130.729 PRESSAVG: 48800 62.462 34.9005 -57.7097 12.865 -59.8943 31.2674 -64.5428 8.25672 -1.70625 GPRESSAVG: 48800 62.2831 35.5557 -59.4177 11.9975 -59.9237 31.6162 -65.0263 8.01021 -1.16248 ENERGY: 48800 156.5332 468.8741 689.3996 25.3445 -185105.8519 21553.8820 32.2439 0.0000 12078.4176 -150101.1572 148.6497 -162179.5747 -150068.5739 149.7249 -25.4688 11.3254 378025.1541 0.2871 0.3990 TCL: Setting parameter langevintemp to 155 TCL: Setting parameter langevinpistontemp to 156 TCL: Running for 500 steps PRESSURE: 49200 143.727 54.131 -184.207 39.9304 -228.723 -0.0264651 -188.434 51.676 174.191 GPRESSURE: 49200 198.541 -3.5254 -150.656 34.4255 -206.228 -1.84065 -196.668 18.1596 216.081 PRESSAVG: 49200 60.7173 20.0753 -87.9416 17.5547 -82.711 21.7636 -77.9857 31.7202 4.32628 GPRESSAVG: 49200 61.4029 20.0789 -87.3971 17.7147 -82.3611 21.5767 -77.3783 31.8747 4.04618 ENERGY: 49200 160.3218 472.1982 691.6541 31.4825 -185143.3311 21537.2013 32.9144 0.0000 12297.0784 -149920.4804 151.3407 -162217.5589 -149886.5335 150.4334 29.7315 69.4648 377697.5688 -5.8891 -5.6373 TCL: Setting parameter langevintemp to 156 TCL: Setting parameter langevinpistontemp to 157 TCL: Running for 500 steps PRESSURE: 49600 -168.492 38.1159 -185.506 30.1113 -620.237 95.5835 -172.603 146.457 -264.978 GPRESSURE: 49600 -120.492 10.5182 -182.336 -31.7771 -559.343 91.4579 -144.847 87.8335 -258.477 PRESSAVG: 49600 57.3548 36.2665 -92.2057 9.15832 -53.8086 35.1439 -106.139 23.1243 -9.80101 GPRESSAVG: 49600 57.6721 35.6638 -91.5169 9.47426 -53.5514 34.8732 -106.147 22.0449 -9.91352 ENERGY: 49600 158.6954 447.9485 699.2139 26.4268 -184627.6974 21150.2243 36.9918 0.0000 12328.8524 -149779.3443 151.7318 -162108.1968 -149748.8185 151.4303 -351.2357 -312.7707 378967.6739 -2.0849 -1.9309 PRESSURE: 50000 -34.8102 -14.2354 -33.0248 10.466 -4.89076 -19.5165 -43.1236 -77.6701 -185.244 GPRESSURE: 50000 -1.44721 -77.7376 -127.603 26.4924 27.519 -52.0994 -9.69447 -112.558 -125.872 PRESSAVG: 50000 59.6533 33.5683 -88.2826 34.8694 -15.0014 -1.27837 -65.2882 -14.0666 -51.0108 GPRESSAVG: 50000 59.7221 32.8501 -88.7067 35.9392 -15.777 -0.751793 -64.5476 -13.5962 -50.2457 TIMING: 50000 CPU: 1624.82, 0.0319873/step Wall: 1624.82, 0.0319873/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 50000 147.0617 468.3139 701.8425 23.7326 -184677.1911 21355.7836 35.2226 0.0000 12373.4633 -149571.7709 152.2808 -161945.2342 -149535.9168 152.3584 -74.9816 -33.2667 378445.5655 -2.1196 -2.1002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES The last position output (seq=50000) takes 0.026 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=50000) takes 0.039 seconds, 178.539 MB of memory in use TCL: Setting parameter langevintemp to 157 TCL: Setting parameter langevinpistontemp to 158 TCL: Running for 500 steps PRESSURE: 50000 -34.9619 -19.4511 -32.8003 5.25028 -4.26741 -20.1644 -42.8992 -78.3186 -185.17 GPRESSURE: 50000 -1.03805 -77.9808 -127.731 26.2492 28.0555 -52.1 -9.82236 -112.559 -126.035 ENERGY: 50000 147.0617 468.3139 701.8425 23.7326 -184677.1909 21355.7836 35.2226 0.0000 12373.0854 -149572.1485 152.2762 -161945.2339 -149538.5951 152.2762 -74.7999 -33.0060 378445.5655 -74.7999 -33.0060 LDB: ============= START OF LOAD BALANCING ============== 1649.53 LDB: ============== END OF LOAD BALANCING =============== 1649.53 LDB: =============== DONE WITH MIGRATION ================ 1649.53 LDB: ============= START OF LOAD BALANCING ============== 1651.14 LDB: ============== END OF LOAD BALANCING =============== 1651.14 LDB: =============== DONE WITH MIGRATION ================ 1651.14 PRESSURE: 50400 -67.3486 61.411 -66.6629 79.9522 -185.83 60.7432 -33.6398 -14.6787 -185.876 GPRESSURE: 50400 -6.45407 39.1447 -153.649 84.9136 -173.01 83.1711 -4.68236 -16.1348 -126.275 PRESSAVG: 50400 110.308 25.9786 -66.3351 42.5277 6.90618 6.84284 -70.7967 -5.72034 -98.7185 GPRESSAVG: 50400 110.27 26.5892 -66.2544 42.2103 7.17492 7.31357 -70.9886 -5.6408 -98.7672 TIMING: 50400 CPU: 1637.76, 0.0320098/step Wall: 1637.76, 0.0320098/step, 0.000889162 hours remaining, 178.539062 MB of memory in use. ENERGY: 50400 165.5483 461.5139 694.5596 25.8098 -184705.1924 21286.2970 36.4012 0.0000 12587.0791 -149447.9836 154.9098 -162035.0628 -149412.0952 153.1444 -146.3515 -101.9130 377839.1103 6.1653 6.2258 TCL: Setting parameter langevintemp to 158 TCL: Setting parameter langevinpistontemp to 159 TCL: Running for 500 steps PRESSURE: 50800 199.928 46.0606 -45.4694 79.7679 210.372 76.2703 -72.216 29.6736 146.349 GPRESSURE: 50800 200.853 11.8994 -47.128 96.2473 242.214 -14.3412 -96.0544 109.723 233.967 PRESSAVG: 50800 64.4239 24.3729 -51.9102 53.1239 -3.81058 30.3782 -62.0153 -1.74072 -59.0039 GPRESSAVG: 50800 64.3858 23.7967 -52.049 53.3672 -3.80737 29.5572 -62.5591 -1.05958 -58.7574 ENERGY: 50800 137.0104 462.1833 705.3758 22.0408 -185079.7202 21707.4563 36.3582 0.0000 12484.1272 -149525.1684 153.6428 -162009.2955 -149491.8741 153.8999 185.5500 225.6781 377313.1529 0.5365 0.6070 TCL: Setting parameter langevintemp to 159 TCL: Setting parameter langevinpistontemp to 160 TCL: Running for 500 steps PRESSURE: 51200 -20.713 107.587 -49.723 93.1231 -82.8458 4.35958 -35.219 23.8265 -126.403 GPRESSURE: 51200 18.3905 154.044 -25.9096 9.06685 -111.596 -65.9648 -67.6632 55.5953 -20.4956 PRESSAVG: 51200 111.553 83.4566 -35.6842 77.1207 -25.1271 -10.9941 -57.5989 -24.044 -74.6975 GPRESSAVG: 51200 111.708 83.935 -35.2014 76.1624 -25.6365 -10.5793 -58.1066 -24.3312 -74.4072 ENERGY: 51200 157.6872 454.6644 691.8582 27.7850 -184530.0879 21253.7588 36.8488 0.0000 12477.1530 -149430.3325 153.5569 -161907.4855 -149395.6031 153.7611 -76.6539 -37.9004 378327.0479 3.9094 3.8879 TCL: Setting parameter langevintemp to 160 TCL: Setting parameter langevinpistontemp to 161 TCL: Running for 500 steps PRESSURE: 51600 365.467 -53.2844 -28.0074 -34.0667 185.706 117.704 -61.0462 131.624 -38.7473 GPRESSURE: 51600 417.276 -25.5677 -104.006 -15.003 202.124 128.77 -17.1173 144.557 15.3644 PRESSAVG: 51600 66.2165 10.1547 -54.3159 20.6586 -6.52096 -38.7277 -61.2668 -42.9935 -48.5858 GPRESSAVG: 51600 66.5305 11.5637 -55.0666 20.2136 -6.02306 -38.901 -60.4296 -42.3552 -49.121 ENERGY: 51600 150.7853 450.7264 689.6523 25.7904 -184710.3863 21548.0452 34.7986 0.0000 12591.0998 -149219.4883 154.9593 -161810.5881 -149182.6214 154.8017 170.8085 211.5879 378016.8353 3.7032 3.7955 PRESSURE: 52000 266.651 -71.8516 24.962 -106.047 -9.43689 -111.228 8.59906 -72.9749 89.2258 GPRESSURE: 52000 352.042 -18.2772 -9.09899 -84.8761 -1.00428 -85.2065 68.7246 -12.8852 106.261 PRESSAVG: 52000 98.7014 49.7796 -12.0295 53.9803 -64.9665 -25.3044 -35.831 -28.9695 -15.5651 GPRESSAVG: 52000 97.86 49.231 -12.1363 53.7796 -64.533 -24.7771 -35.497 -29.6795 -14.7532 TIMING: 52000 CPU: 1689.14, 0.0319972/step Wall: 1689.14, 0.0319972/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52000 151.4577 469.3577 696.7788 30.9024 -184481.7705 21450.5955 38.6325 0.0000 12739.4180 -148904.6280 156.7846 -161644.0460 -148873.5152 155.9481 115.4800 152.4332 378221.4840 6.0566 6.1912 TCL: Setting parameter langevintemp to 161 TCL: Setting parameter langevinpistontemp to 162 TCL: Running for 500 steps PRESSURE: 52000 265.621 -71.8739 25.1142 -106.069 -10.5456 -111.592 8.75116 -73.3387 82.4714 GPRESSURE: 52000 351.383 -18.1026 -8.71808 -84.7017 -1.49292 -85.1086 69.1054 -12.7872 105.824 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52000 151.4577 469.3577 696.7788 30.9024 -184481.7717 21450.5956 38.6325 0.0000 12739.0283 -148905.0189 156.7798 -161644.0472 -148870.6134 156.7798 112.5158 151.9049 378221.4840 112.5158 151.9049 LDB: ============= START OF LOAD BALANCING ============== 1713.64 LDB: ============== END OF LOAD BALANCING =============== 1713.64 LDB: =============== DONE WITH MIGRATION ================ 1713.64 LDB: ============= START OF LOAD BALANCING ============== 1715.24 LDB: ============== END OF LOAD BALANCING =============== 1715.24 LDB: =============== DONE WITH MIGRATION ================ 1715.24 PRESSURE: 52400 -65.7637 -21.7718 -174.903 5.11426 -214.93 89.6383 -128.603 97.8478 -86.5012 GPRESSURE: 52400 21.6185 -71.9927 -198.627 -48.9482 -203.135 51.7741 -106.632 103.369 -69.2381 PRESSAVG: 52400 107.115 12.2528 -13.3393 36.8241 -57.0633 -0.433487 -11.6576 6.2815 -35.9594 GPRESSAVG: 52400 107.101 12.3717 -11.9814 37.7519 -57.2604 -0.859257 -13.0255 6.29693 -36.0586 TIMING: 52400 CPU: 1702.01, 0.0320207/step Wall: 1702.01, 0.0320207/step, 0.000889463 hours remaining, 178.539062 MB of memory in use. ENERGY: 52400 153.1674 465.5993 693.9418 24.0476 -184060.5552 21201.3035 40.0626 0.0000 12901.1286 -148581.3045 158.7748 -161482.4332 -148547.0391 157.7569 -122.3984 -83.5849 379027.5806 4.6974 4.5940 TCL: Setting parameter langevintemp to 162 TCL: Setting parameter langevinpistontemp to 163 TCL: Running for 500 steps PRESSURE: 52800 -177.934 -127.462 -24.9284 -101.186 -113.777 7.71814 -53.0748 19.9893 -486.517 GPRESSURE: 52800 -119.419 -133.108 -93.5316 -83.3438 -121.527 64.8883 -33.7935 -62.1453 -417.548 PRESSAVG: 52800 77.2878 27.5296 -64.8151 41.1188 -39.241 -56.2324 -59.2844 -40.4658 -47.8654 GPRESSAVG: 52800 77.5917 27.5293 -65.0371 40.9117 -39.5627 -55.6534 -59.0528 -40.447 -47.5659 ENERGY: 52800 159.9044 482.4431 695.0157 29.3003 -183728.8810 20996.5847 39.9048 0.0000 12847.8299 -148477.8981 158.1189 -161325.7280 -148442.4180 158.6249 -259.4092 -219.4980 379722.2279 -3.2729 -3.1790 TCL: Setting parameter langevintemp to 163 TCL: Setting parameter langevinpistontemp to 164 TCL: Running for 500 steps PRESSURE: 53200 -161.094 104.025 -2.75296 75.2295 -239.624 -78.7169 4.42118 -71.2494 -270.991 GPRESSURE: 53200 -142.704 25.6002 45.9704 156.129 -158.009 -94.6118 -31.9306 -64.9422 -242.584 PRESSAVG: 53200 84.6312 34.3116 -65.913 7.64 -34.4026 0.973266 -54.1482 -28.2818 -38.3588 GPRESSAVG: 53200 84.633 34.0376 -65.986 8.15104 -33.3662 1.20452 -54.1093 -29.3048 -39.0234 ENERGY: 53200 157.9260 483.4617 698.4458 20.0132 -183714.2338 20982.1373 34.1221 0.0000 12995.0356 -148343.0921 159.9305 -161338.1276 -148304.7320 158.8559 -223.9033 -181.0991 379574.4264 3.9566 4.0811 TCL: Setting parameter langevintemp to 164 TCL: Setting parameter langevinpistontemp to 165 TCL: Running for 500 steps PRESSURE: 53600 -93.517 12.9694 -8.78309 46.4812 -191.211 100.941 -47.9697 117.905 -181.828 GPRESSURE: 53600 -79.1406 2.33668 33.9488 88.3524 -157.96 152.874 -119 74.8267 -117.908 PRESSAVG: 53600 68.4037 65.9919 -19.4988 78.1905 -38.9382 -12.1001 -36.2521 -1.5472 -34.2202 GPRESSAVG: 53600 67.9645 66.683 -19.2548 77.4981 -39.8849 -11.8584 -36.2045 -0.935732 -33.1718 ENERGY: 53600 157.1630 469.8934 698.4173 26.4719 -183634.9843 21074.8337 38.1023 0.0000 12994.3221 -148175.7805 159.9217 -161170.1026 -148141.2210 159.9924 -155.5185 -118.3363 379519.5106 -1.5849 -1.6974 PRESSURE: 54000 25.2951 72.5707 -7.97157 141.06 -80.9151 59.9661 -5.73238 77.1087 -123.222 GPRESSURE: 54000 95.341 51.6089 -25.7613 208.51 -56.681 -55.2011 2.74643 175.995 -96.4569 PRESSAVG: 54000 22.4394 100.895 26.0473 116.468 9.32785 -30.7181 28.8415 -26.8202 -37.3034 GPRESSAVG: 54000 22.7214 100.621 25.0807 116.776 8.92144 -32.0894 29.6586 -26.0232 -37.2266 TIMING: 54000 CPU: 1753.4, 0.0320087/step Wall: 1753.4, 0.0320087/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 54000 147.6602 464.2899 700.1165 28.8378 -183647.0736 21125.0533 35.4091 0.0000 13078.7360 -148066.9707 160.9606 -161145.7067 -148028.6422 160.8129 -59.6141 -19.2656 379180.8024 -1.8454 -1.8613 TCL: Setting parameter langevintemp to 165 TCL: Setting parameter langevinpistontemp to 166 TCL: Running for 500 steps PRESSURE: 54000 26.8937 69.8528 -1.6821 138.342 -77.5426 59.902 0.557309 77.0445 -124.155 GPRESSURE: 54000 95.5623 51.3727 -25.46 208.274 -56.0819 -55.3657 3.04795 175.831 -96.5533 ENERGY: 54000 147.6602 464.2899 700.1165 28.8378 -183647.0739 21125.0533 35.4091 0.0000 13078.3305 -148067.3764 160.9556 -161145.7069 -148031.5617 160.9556 -58.2681 -19.0243 379180.8024 -58.2681 -19.0243 LDB: ============= START OF LOAD BALANCING ============== 1777.77 LDB: ============== END OF LOAD BALANCING =============== 1777.77 LDB: =============== DONE WITH MIGRATION ================ 1777.77 LDB: ============= START OF LOAD BALANCING ============== 1779.38 LDB: ============== END OF LOAD BALANCING =============== 1779.38 LDB: =============== DONE WITH MIGRATION ================ 1779.38 PRESSURE: 54400 113.131 174.605 13.7344 179.273 81.8947 198.301 2.40896 228.261 -17.4843 GPRESSURE: 54400 136.194 184.109 92.6135 185.645 123.227 103.892 3.67178 232.678 30.588 PRESSAVG: 54400 41.2586 96.5951 27.4986 99.0946 -10.8746 -38.3525 15.9584 -12.2727 -33.2393 GPRESSAVG: 54400 41.2977 96.2539 27.4018 99.4345 -10.3345 -37.3365 15.3723 -12.5905 -34.0449 TIMING: 54400 CPU: 1766.27, 0.032021/step Wall: 1766.27, 0.032021/step, 0.000889471 hours remaining, 178.539062 MB of memory in use. ENERGY: 54400 140.8662 459.7892 704.1069 19.3036 -183546.1893 21161.0846 40.1768 0.0000 13130.1743 -147890.6879 161.5937 -161020.8622 -147850.0312 161.6050 59.1805 96.6697 378971.5784 -0.9518 -1.0273 TCL: Setting parameter langevintemp to 166 TCL: Setting parameter langevinpistontemp to 167 TCL: Running for 500 steps PRESSURE: 54800 9.06898 106.479 -85.0428 111.307 -48.357 73.244 -86.3779 62.5461 31.7987 GPRESSURE: 54800 24.6075 82.405 -179.536 136.868 -5.71606 144.036 -20.3072 -8.76304 86.0085 PRESSAVG: 54800 21.3178 54.9129 -21.9159 46.6098 -17.6566 -10.9682 -14.527 1.78955 16.1008 GPRESSAVG: 54800 21.4522 55.0954 -20.8636 46.3077 -18.0338 -11.8665 -14.8778 1.75942 16.4024 ENERGY: 54800 156.8978 459.6775 696.3273 27.0216 -183446.2731 21058.7113 35.1235 0.0000 13213.4203 -147799.0937 162.6182 -161012.5140 -147764.0628 162.0402 -2.4964 34.9667 378491.8890 6.5873 6.6069 TCL: Setting parameter langevintemp to 167 TCL: Setting parameter langevinpistontemp to 168 TCL: Running for 500 steps PRESSURE: 55200 -26.3487 -14.1956 -168.708 23.7947 -21.5641 203.926 -171.684 130.822 -91.4939 GPRESSURE: 55200 6.79418 -40.728 -180.961 29.3973 33.355 218.247 -188.869 146.44 -44.9946 PRESSAVG: 55200 19.3419 42.7821 -58.2616 48.733 -15.0693 -22.8789 -59.4767 -25.9379 16.6245 GPRESSAVG: 55200 19.4942 43.7875 -59.0917 47.7529 -14.745 -21.3034 -59.2172 -25.812 16.4898 ENERGY: 55200 154.0758 477.6330 697.7897 24.8316 -183357.3604 21011.1956 38.3339 0.0000 13371.0100 -147582.4909 164.5577 -160953.5009 -147544.9361 163.0135 -46.4689 -1.6152 378944.4361 6.9657 7.0796 TCL: Setting parameter langevintemp to 168 TCL: Setting parameter langevinpistontemp to 169 TCL: Running for 500 steps PRESSURE: 55600 182.044 16.3658 -178.672 30.07 94.6587 5.44672 -162.634 -5.98052 -16.0021 GPRESSURE: 55600 249.533 45.198 -154.417 13.3425 135.846 -14.2394 -112.929 55.7599 7.1652 PRESSAVG: 55600 3.36699 31.1337 -39.0879 23.0518 -30.8678 27.5467 -54.5414 14.7468 27.5719 GPRESSAVG: 55600 3.14482 30.3164 -39.137 23.0472 -31.3292 26.8031 -53.8856 15.0691 28.0903 ENERGY: 55600 146.9232 451.1413 700.2838 24.0479 -183532.4864 21238.6072 38.0961 0.0000 13384.4862 -147548.9008 164.7235 -160933.3870 -147510.7866 163.8778 86.9002 130.8479 378787.3294 0.0237 -0.0313 PRESSURE: 56000 -109.764 98.953 -116.748 118.544 -161.609 49.2226 -90.4441 38.157 171.278 GPRESSURE: 56000 -100.801 97.4845 -95.1187 133.746 -110.562 -52.9035 -86.2716 126.977 225.364 PRESSAVG: 56000 -22.2453 7.11147 -54.2872 33.364 -6.57644 10.4541 -52.8773 6.97022 39.8125 GPRESSAVG: 56000 -22.3845 6.56196 -54.7059 34.2549 -6.1062 9.70151 -52.343 7.50321 39.1973 TIMING: 56000 CPU: 1817.66, 0.0320186/step Wall: 1817.66, 0.0320186/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56000 148.5512 467.5584 693.1295 23.9974 -183137.2752 21016.5126 40.2503 0.0000 13384.6245 -147362.6513 164.7252 -160747.2758 -147326.1912 164.2837 -33.3650 4.6667 379090.1632 3.6636 3.5689 TCL: Setting parameter langevintemp to 169 TCL: Setting parameter langevinpistontemp to 170 TCL: Running for 500 steps PRESSURE: 56000 -114.038 97.6014 -118.528 117.192 -164.474 49.731 -92.2241 38.6656 171.009 GPRESSURE: 56000 -100.725 97.5684 -94.7778 133.83 -110.671 -52.3159 -85.9307 127.565 224.965 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56000 148.5512 467.5584 693.1295 23.9974 -183137.2752 21016.5126 40.2503 0.0000 13384.2087 -147363.0671 164.7201 -160747.2758 -147325.4279 164.7201 -35.8343 4.5231 379090.1632 -35.8343 4.5231 LDB: ============= START OF LOAD BALANCING ============== 1841.9 LDB: ============== END OF LOAD BALANCING =============== 1841.9 LDB: =============== DONE WITH MIGRATION ================ 1841.9 LDB: ============= START OF LOAD BALANCING ============== 1843.5 LDB: ============== END OF LOAD BALANCING =============== 1843.5 LDB: =============== DONE WITH MIGRATION ================ 1843.5 PRESSURE: 56400 219.451 -116.79 -74.8651 -26.514 166.121 102.69 -55.149 86.2892 -60.0381 GPRESSURE: 56400 246.791 -137.531 -47.332 88.4109 207.484 -10.3584 2.30705 154.778 -1.59877 PRESSAVG: 56400 -35.3775 71.143 -1.17704 75.6284 -2.39232 -50.3045 -9.61209 -41.9965 39.7533 GPRESSAVG: 56400 -35.4764 71.9945 -1.1701 75.5107 -2.3514 -49.473 -9.8002 -42.1683 39.6045 TIMING: 56400 CPU: 1830.52, 0.0320109/step Wall: 1830.52, 0.0320109/step, 0.00088919 hours remaining, 178.539062 MB of memory in use. ENERGY: 56400 165.2507 463.2817 699.1983 27.5048 -183211.1226 21203.1941 34.5745 0.0000 13451.3638 -147166.7547 165.5466 -160618.1185 -147130.2402 165.4999 108.5113 150.8921 378230.9372 0.6612 0.5922 TCL: Setting parameter langevintemp to 170 TCL: Setting parameter langevinpistontemp to 171 TCL: Running for 500 steps PRESSURE: 56800 -228.664 115.699 45.6116 137.185 120.1 -158.929 2.67956 -168.675 146.375 GPRESSURE: 56800 -177.496 89.3335 85.2008 67.5899 156.282 -115.108 -49.9606 -224.705 173.653 PRESSAVG: 56800 -42.5033 84.1485 18.2967 94.8173 1.61782 -50.0945 -26.0805 -48.6454 45.0378 GPRESSAVG: 56800 -42.6794 84.2427 19.0658 93.8847 1.96138 -49.5266 -25.6893 -49.774 45.2407 ENERGY: 56800 153.1695 473.1213 699.5196 23.9216 -182887.6397 21002.0317 34.1230 0.0000 13452.2350 -147049.5179 165.5573 -160501.7529 -147016.0963 165.7872 12.6037 50.8132 379816.0137 1.3841 1.5076 TCL: Setting parameter langevintemp to 171 TCL: Setting parameter langevinpistontemp to 172 TCL: Running for 500 steps PRESSURE: 57200 -26.8 107.837 -5.5819 122.334 -18.0558 -15.1745 -38.8531 20.8624 142.499 GPRESSURE: 57200 -21.2972 196.962 33.7395 51.6153 46.1807 4.87976 -97.8087 10.2656 183.142 PRESSAVG: 57200 -33.1681 39.7386 -86.4687 61.5297 -22.5457 -39.8092 -77.4538 -49.0435 74.0177 GPRESSAVG: 57200 -33.3006 39.1051 -87.3603 62.3854 -22.3784 -38.8984 -78.1696 -49.6891 74.4143 ENERGY: 57200 161.6839 491.0115 699.9044 30.6795 -182936.3540 21023.7026 34.2639 0.0000 13582.2759 -146912.8324 167.1577 -160495.1083 -146875.1592 166.3223 32.5476 69.3418 379113.4070 6.1013 6.2451 TCL: Setting parameter langevintemp to 172 TCL: Setting parameter langevinpistontemp to 173 TCL: Running for 500 steps PRESSURE: 57600 -34.3535 -26.645 -265.328 36.7075 -162.605 2.22985 -255.236 13.7937 -176.531 GPRESSURE: 57600 -59.0081 -88.5085 -178.253 50.7784 -106.106 18.7384 -238.584 8.86354 -90.9001 PRESSAVG: 57600 -33.8965 -0.186387 -60.385 30.323 -21.554 -24.3667 -64.3598 -25.4889 61.4485 GPRESSAVG: 57600 -33.8137 -0.207824 -60.0966 30.4676 -21.6682 -24.9334 -64.8489 -25.8391 61.4981 ENERGY: 57600 177.6134 471.8842 692.7420 28.0298 -182648.5596 20896.5203 30.4546 0.0000 13654.7714 -146696.5439 168.0499 -160351.3152 -146657.0861 167.4490 -124.4964 -85.3381 379604.6580 1.9993 2.0054 PRESSURE: 58000 -431.663 154.995 -101.538 156.385 -207.604 -122.232 -68.6552 -114.295 -99.1136 GPRESSURE: 58000 -444.314 117.841 -106.599 139.817 -91.3912 -150.75 -56.1923 -15.2987 -99.2952 PRESSAVG: 58000 -55.9765 61.3797 -54.424 96.9766 -96.1556 -27.2592 -31.3929 -8.59994 161.78 GPRESSAVG: 58000 -55.2819 61.394 -54.0315 95.5411 -96.2406 -27.5634 -30.6004 -6.90109 161.37 TIMING: 58000 CPU: 1881.88, 0.0320115/step Wall: 1881.88, 0.0320115/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 58000 169.6422 498.6965 702.6639 25.6575 -182295.5267 20556.5652 30.8472 0.0000 13764.8900 -146546.5642 169.4052 -160311.4542 -146508.2511 168.2771 -246.1267 -211.6669 379182.9333 3.2159 3.2824 TCL: Setting parameter langevintemp to 173 TCL: Setting parameter langevinpistontemp to 174 TCL: Running for 500 steps PRESSURE: 58000 -437.196 153.82 -97.9996 155.208 -207.817 -121.961 -65.1167 -114.023 -106.487 GPRESSURE: 58000 -444.197 117.658 -106.858 139.633 -90.7671 -150.646 -56.4515 -15.1939 -99.6485 ENERGY: 58000 169.6422 498.6965 702.6639 25.6575 -182295.5269 20556.5652 30.8472 0.0000 13764.4702 -146546.9842 169.4000 -160311.4544 -146510.0468 169.4000 -250.4998 -211.5374 379182.9333 -250.4998 -211.5374 LDB: ============= START OF LOAD BALANCING ============== 1906 LDB: ============== END OF LOAD BALANCING =============== 1906 LDB: =============== DONE WITH MIGRATION ================ 1906 LDB: ============= START OF LOAD BALANCING ============== 1907.6 LDB: ============== END OF LOAD BALANCING =============== 1907.6 LDB: =============== DONE WITH MIGRATION ================ 1907.6 PRESSURE: 58400 -189.751 -50.1634 -85.1901 -44.3776 -97.0744 44.3439 -55.2046 76.4273 29.3283 GPRESSURE: 58400 -141.762 2.34816 -33.2342 -50.4685 -47.0004 -28.3945 -11.2321 121.302 45.4937 PRESSAVG: 58400 -23.2148 31.6653 -52.3866 36.3035 -9.3736 -56.7302 -67.8053 -51.7405 32.1095 GPRESSAVG: 58400 -23.057 31.3176 -52.9081 38.0367 -9.38748 -56.9546 -67.7724 -51.8096 32.2601 TIMING: 58400 CPU: 1894.74, 0.0320184/step Wall: 1894.74, 0.0320184/step, 0.000889401 hours remaining, 178.539062 MB of memory in use. ENERGY: 58400 174.3941 500.8396 695.2628 24.1440 -182527.8235 20869.3948 36.4318 0.0000 13723.3908 -146503.9656 168.8944 -160227.3565 -146466.9106 169.0806 -85.8323 -47.7562 379462.4382 -0.1596 -0.0614 TCL: Setting parameter langevintemp to 174 TCL: Setting parameter langevinpistontemp to 175 TCL: Running for 500 steps PRESSURE: 58800 -300.087 145.372 83.9516 173.617 -27.5778 -204.556 130.997 -189.709 -89.2547 GPRESSURE: 58800 -317.05 178.885 23.4511 136.649 10.0597 -180.946 201.873 -213.315 5.10582 PRESSAVG: 58800 -8.79946 16.3715 -41.5398 23.3698 -61.8611 -39.0052 -29.3099 -10.644 65.6566 GPRESSAVG: 58800 -9.43187 15.8474 -41.445 22.4487 -61.6735 -38.852 -29.6427 -10.7329 66.1937 ENERGY: 58800 165.4723 502.3556 691.1814 24.2862 -182346.9019 20780.0570 34.3100 0.0000 13880.3656 -146268.8738 170.8263 -160149.2394 -146231.2443 169.8821 -138.9732 -100.6283 379218.2964 -1.6680 -1.6372 TCL: Setting parameter langevintemp to 175 TCL: Setting parameter langevinpistontemp to 176 TCL: Running for 500 steps PRESSURE: 59200 -110.763 -74.0204 -50.4074 -78.4494 -117.944 44.3989 -77.3032 80.0659 -218.697 GPRESSURE: 59200 -88.5307 -10.6615 -52.9022 -145.509 -110.314 88.2371 -64.0146 54.2042 -137.03 PRESSAVG: 59200 8.20413 32.9735 -49.8888 28.7452 -20.2726 -54.7812 -47.1634 -57.9429 30.1852 GPRESSAVG: 59200 8.98955 33.0806 -49.4028 28.6842 -20.2818 -54.8592 -46.8823 -57.2958 29.8502 ENERGY: 59200 156.3270 483.3094 695.5798 25.4926 -182045.1122 20681.9058 40.4832 0.0000 13894.3721 -146067.6423 170.9987 -159962.0144 -146031.1866 170.8283 -149.1348 -111.9583 380239.9241 6.0389 6.1860 TCL: Setting parameter langevintemp to 176 TCL: Setting parameter langevinpistontemp to 177 TCL: Running for 500 steps PRESSURE: 59600 -396.661 86.4117 -46.88 52.5808 -326.19 -83.4832 -56.6272 -17.0119 -131.912 GPRESSURE: 59600 -382.599 107.565 13.4291 75.5645 -275.701 -68.9942 -84.7993 -26.2492 -86.9347 PRESSAVG: 59600 -21.4281 -20.8854 -36.8406 -3.8478 -35.0162 -5.4734 -35.6671 -36.9828 57.9823 GPRESSAVG: 59600 -21.6288 -20.823 -37.3595 -3.06401 -34.4668 -5.92258 -34.9331 -37.7554 57.6644 ENERGY: 59600 160.3170 509.0917 700.4911 34.4095 -181834.4426 20424.4492 38.3909 0.0000 13934.6957 -146032.5976 171.4950 -159967.2933 -145991.4465 171.4227 -284.9210 -248.4113 380050.7441 0.5127 0.5229 PRESSURE: 60000 42.935 79.6529 -151.378 48.797 -0.922771 -150.961 -144.573 -154.234 223.815 GPRESSURE: 60000 109.214 78.0889 -154.195 81.2138 10.9887 -145.44 -128.952 -191.96 271.011 PRESSAVG: 60000 -7.48959 17.7671 -69.5097 16.7301 -41.7111 -30.9166 -95.9054 -21.1314 58.4124 GPRESSAVG: 60000 -7.44404 17.9082 -69.4311 16.3411 -41.7728 -30.6134 -96.1276 -20.3802 58.6274 TIMING: 60000 CPU: 1946.13, 0.0320134/step Wall: 1946.13, 0.0320134/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 157.0214 509.3856 703.0280 22.3492 -182122.6738 20793.0328 31.4235 0.0000 14030.6744 -145875.7588 172.6762 -159906.4332 -145839.2001 172.3856 88.6091 130.4046 378870.2139 3.0706 3.1369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES The last position output (seq=60000) takes 0.040 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 177 TCL: Setting parameter langevinpistontemp to 178 TCL: Running for 500 steps PRESSURE: 60000 41.2042 77.6397 -151.883 46.7832 -0.141673 -152.808 -145.078 -156.081 221.822 GPRESSURE: 60000 108.814 78.2362 -154.499 81.3606 11.1498 -145.686 -129.256 -192.206 270.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 157.0214 509.3856 703.0280 22.3492 -182122.6738 20793.0328 31.4235 0.0000 14030.2450 -145876.1882 172.6709 -159906.4332 -145837.5810 172.6709 87.6280 130.1446 378870.2139 87.6280 130.1446 LDB: ============= START OF LOAD BALANCING ============== 1970.27 LDB: ============== END OF LOAD BALANCING =============== 1970.27 LDB: =============== DONE WITH MIGRATION ================ 1970.27 LDB: ============= START OF LOAD BALANCING ============== 1971.87 LDB: ============== END OF LOAD BALANCING =============== 1971.87 LDB: =============== DONE WITH MIGRATION ================ 1971.87 PRESSURE: 60400 89.2298 33.6331 23.1788 49.851 -80.1721 52.8173 -15.7759 41.3164 -6.11461 GPRESSURE: 60400 122.625 50.5863 -58.6588 35.3521 -49.826 120.741 -11.4414 57.992 61.6671 PRESSAVG: 60400 -19.7904 8.72962 -54.3493 7.22852 -56.1663 17.3094 -39.4441 19.8387 78.785 GPRESSAVG: 60400 -19.6248 9.21413 -54.7944 7.15136 -56.3016 17.6236 -39.306 18.8675 78.8424 TIMING: 60400 CPU: 1959.14, 0.0320246/step Wall: 1959.14, 0.0320246/step, 0.000889573 hours remaining, 178.539062 MB of memory in use. ENERGY: 60400 167.4045 479.9492 702.8718 32.0724 -181943.7672 20692.4523 35.3945 0.0000 14111.9049 -145721.7176 173.6759 -159833.6225 -145684.4634 172.7477 0.9810 44.8222 378947.7494 0.9428 0.9720 TCL: Setting parameter langevintemp to 178 TCL: Setting parameter langevinpistontemp to 179 TCL: Running for 500 steps PRESSURE: 60800 22.5128 32.0044 65.7051 23.9786 287.884 93.6063 67.5311 41.1789 237.517 GPRESSURE: 60800 75.0886 -6.69069 44.4372 -25.3369 306.992 146.239 48.3268 9.17473 276.065 PRESSAVG: 60800 -13.7924 46.6566 -36.6648 40.7814 -19.2501 -30.5454 -48.7053 -16.3903 38.0758 GPRESSAVG: 60800 -13.6594 46.0016 -35.8698 40.9899 -18.4609 -30.466 -49.9717 -15.1012 37.7693 ENERGY: 60800 155.6151 520.7568 694.2682 28.8441 -181968.6109 20895.1565 34.3267 0.0000 14215.5420 -145424.1015 174.9514 -159639.6435 -145388.5617 174.0237 182.6382 219.3817 379283.7466 1.6778 1.8830 TCL: Setting parameter langevintemp to 179 TCL: Setting parameter langevinpistontemp to 180 TCL: Running for 500 steps PRESSURE: 61200 -39.9127 -12.4418 -44.8127 -3.79851 284.369 15.5889 -55.4468 -4.86406 16.3656 GPRESSURE: 61200 4.65417 128.936 -101.288 -80.1097 305.425 35.9647 -40.0494 -28.441 65.8184 PRESSAVG: 61200 -40.2804 73.2551 -56.6593 75.0968 -34.9753 -27.2933 -45.1112 -28.9175 71.6597 GPRESSAVG: 61200 -40.6404 73.5529 -57.0526 75.4667 -34.8899 -27.9814 -44.8044 -29.1445 72.1609 ENERGY: 61200 149.6361 488.6740 697.5239 28.9795 -181513.2800 20669.9494 33.3535 0.0000 14238.0319 -145207.1317 175.2281 -159445.1636 -145168.2926 175.3493 86.9405 125.2992 379729.7919 -1.1987 -1.1232 TCL: Setting parameter langevintemp to 180 TCL: Setting parameter langevinpistontemp to 181 TCL: Running for 500 steps PRESSURE: 61600 69.5199 209.747 -92.9861 190.002 -127.3 88.1282 -135.137 63.9932 109.668 GPRESSURE: 61600 141.209 218.625 -75.3535 150.503 -63.4936 151.044 -123.556 99.1239 82.9 PRESSAVG: 61600 -5.0868 42.2274 -13.0051 40.0875 -29.3966 -43.3738 -36.3863 -53.2686 36.8823 GPRESSAVG: 61600 -4.74806 42.7231 -12.8964 39.5456 -29.5153 -43.7391 -36.1797 -54.3923 36.9126 ENERGY: 61600 159.8849 484.5265 704.3069 24.5048 -181453.3370 20560.0024 38.6270 0.0000 14357.1720 -145124.3125 176.6944 -159481.4844 -145085.1473 176.1095 17.2960 53.5385 380058.5407 0.7996 0.8831 PRESSURE: 62000 -218.25 -41.3749 -47.1693 -60.5735 -150.31 22.1681 -62.9127 53.7958 -18.2783 GPRESSURE: 62000 -141.016 6.24324 29.3549 -95.3741 -156.588 50.7292 -121.349 12.5247 23.9927 PRESSAVG: 62000 -63.8528 31.1307 -68.2977 29.7991 -20.3951 -40.3582 -49.8824 -4.93734 77.6477 GPRESSAVG: 62000 -63.4129 30.4239 -68.079 29.8059 -20.6039 -40.2804 -48.8337 -3.94253 77.3803 TIMING: 62000 CPU: 2010.52, 0.0319955/step Wall: 2010.52, 0.0319955/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 62000 167.4387 491.5410 709.0255 21.0005 -181301.7446 20405.7000 34.7862 0.0000 14446.1283 -145026.1244 177.7892 -159472.2526 -144984.2027 176.1778 -128.9462 -91.2037 379932.4949 -2.2001 -2.2122 TCL: Setting parameter langevintemp to 181 TCL: Setting parameter langevinpistontemp to 182 TCL: Running for 500 steps PRESSURE: 62000 -218.644 -41.6577 -47.2416 -60.8556 -149.257 25.1103 -62.9849 56.738 -21.0291 GPRESSURE: 62000 -140.372 6.30824 30.0251 -95.3084 -156.83 51.4012 -120.678 13.1969 23.9633 ENERGY: 62000 167.4387 491.5410 709.0255 21.0005 -181301.7445 20405.7000 34.7862 0.0000 14445.6886 -145026.5641 177.7838 -159472.2526 -144986.4330 177.7838 -129.6435 -91.0796 379932.4949 -129.6435 -91.0796 LDB: ============= START OF LOAD BALANCING ============== 2034.38 LDB: ============== END OF LOAD BALANCING =============== 2034.38 LDB: =============== DONE WITH MIGRATION ================ 2034.38 LDB: ============= START OF LOAD BALANCING ============== 2035.98 LDB: ============== END OF LOAD BALANCING =============== 2035.98 LDB: =============== DONE WITH MIGRATION ================ 2035.98 PRESSURE: 62400 171.687 125.969 -52.1086 165.457 63.4629 -16.0619 -62.9475 8.73834 185.788 GPRESSURE: 62400 249.12 149.581 -44.5374 85.1669 52.3045 -32.2568 -20.6546 26.3305 234.665 PRESSAVG: 62400 0.533226 24.6447 31.6256 42.3536 -62.9532 -45.4881 19.5676 -34.6721 65.9158 GPRESSAVG: 62400 0.282558 24.2663 31.0702 42.831 -63.0042 -44.7455 18.9683 -35.1028 66.3765 TIMING: 62400 CPU: 2023.38, 0.0320044/step Wall: 2023.38, 0.0320044/step, 0.000889012 hours remaining, 178.539062 MB of memory in use. ENERGY: 62400 167.8507 510.4925 688.0274 29.9910 -181103.7935 20564.9146 34.1009 0.0000 14449.2490 -144659.1673 177.8276 -159108.4164 -144622.8440 177.6344 140.3125 178.6965 379547.4833 1.1653 1.2183 TCL: Setting parameter langevintemp to 182 TCL: Setting parameter langevinpistontemp to 183 TCL: Running for 500 steps PRESSURE: 62800 298.909 -7.51914 -104.453 18.7221 -77.4638 -110.673 -65.9452 -98.817 4.2063 GPRESSURE: 62800 347.452 6.03433 -119.36 74.9584 -21.6898 -199.739 -74.3451 -30.4881 15.4666 PRESSAVG: 62800 -2.2595 16.242 5.43125 20.4028 -0.996371 -10.8178 22.7588 -18.6527 -10.0535 GPRESSAVG: 62800 -2.94907 17.1291 5.4617 20.7417 0.0880785 -10.8054 22.5179 -18.4166 -9.99591 ENERGY: 62800 165.0592 510.6238 698.2809 25.1762 -181085.6428 20536.3657 33.1968 0.0000 14484.9324 -144632.0078 178.2668 -159116.9402 -144588.6568 178.2992 75.2171 113.7430 379367.6161 -4.4365 -4.2856 TCL: Setting parameter langevintemp to 183 TCL: Setting parameter langevinpistontemp to 184 TCL: Running for 500 steps PRESSURE: 63200 -83.6842 168.667 10.0708 231.129 -400.103 105.563 38.4884 72.691 -92.5902 GPRESSURE: 63200 -8.41104 224.791 -111.8 137.895 -377.426 147.795 89.3446 130.743 -76.2966 PRESSAVG: 63200 -25.626 63.4761 42.436 66.8436 5.1953 1.75699 22.7158 -9.14811 10.6347 GPRESSAVG: 63200 -25.5125 64.0017 42.2869 66.7539 4.83234 1.63432 22.2519 -9.12009 11.008 ENERGY: 63200 180.4641 490.6847 696.2208 21.9824 -180762.9010 20214.9710 35.5784 0.0000 14638.1584 -144484.8412 180.1525 -159122.9996 -144443.5496 178.4110 -192.1257 -154.0446 379619.0327 -3.2653 -3.2240 TCL: Setting parameter langevintemp to 184 TCL: Setting parameter langevinpistontemp to 185 TCL: Running for 500 steps PRESSURE: 63600 -201.327 107.768 0.0244889 91.2335 21.198 44.3916 14.6225 72.4089 -45.4448 GPRESSURE: 63600 -143.624 77.2702 0.91176 87.1502 32.7387 -31.5525 -60.0108 202.641 11.0917 PRESSAVG: 63600 -56.8725 27.9834 0.0301079 45.9533 38.9666 9.03954 18.8995 11.6058 25.3376 GPRESSAVG: 63600 -57.0121 27.4497 0.280981 45.5213 39.6115 8.11305 18.6186 12.5014 24.9523 ENERGY: 63600 173.2923 476.9770 703.1343 31.7332 -180662.3026 20333.2385 31.9740 0.0000 14618.3997 -144293.5536 179.9093 -158911.9533 -144253.3630 179.5224 -75.1913 -33.2646 380065.7649 2.4772 2.5172 PRESSURE: 64000 -234.542 100.155 -54.5145 94.5402 -273.276 65.903 -32.5402 120.823 28.4334 GPRESSURE: 64000 -146.41 153.756 -71.8853 16.2637 -274.788 108.271 -11.8434 93.4051 51.378 PRESSAVG: 64000 -12.872 5.64612 6.53512 11.2575 -41.1415 5.54191 -3.8667 19.0815 67.3217 GPRESSAVG: 64000 -12.4556 6.3597 6.78389 10.5554 -42.1431 5.36683 -3.56319 18.2067 67.589 TIMING: 64000 CPU: 2074.77, 0.0320098/step Wall: 2074.77, 0.0320098/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 154.3708 503.0779 701.1274 26.5480 -180266.2622 20082.0251 34.0623 0.0000 14718.6862 -144046.3644 181.1436 -158765.0507 -144011.1656 180.3188 -159.7949 -123.2733 380298.1941 4.4361 4.3301 TCL: Setting parameter langevintemp to 185 TCL: Setting parameter langevinpistontemp to 186 TCL: Running for 500 steps PRESSURE: 64000 -232.284 103.012 -54.4001 97.3973 -275.471 65.0686 -32.4261 119.989 33.8981 GPRESSURE: 64000 -147.46 153.367 -71.9914 15.8752 -275.422 108.14 -11.9499 93.2741 51.535 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 154.3708 503.0779 701.1274 26.5480 -180266.2620 20082.0251 34.0623 0.0000 14718.2363 -144046.8142 181.1380 -158765.0505 -144008.1073 181.1380 -157.9525 -123.7820 380298.1941 -157.9525 -123.7820 LDB: ============= START OF LOAD BALANCING ============== 2098.5 LDB: ============== END OF LOAD BALANCING =============== 2098.5 LDB: =============== DONE WITH MIGRATION ================ 2098.5 LDB: ============= START OF LOAD BALANCING ============== 2100.11 LDB: ============== END OF LOAD BALANCING =============== 2100.11 LDB: =============== DONE WITH MIGRATION ================ 2100.11 PRESSURE: 64400 -111.244 4.56455 164.432 89.1008 -143.255 26.4774 153.46 17.3744 -1.22628 GPRESSURE: 64400 -104.473 -22.1744 107.159 86.1645 -87.5141 158.793 202.25 -16.6623 42.5803 PRESSAVG: 64400 3.77608 -43.7898 5.66099 -18.0177 -66.7069 32.2479 5.17939 86.985 67.0489 GPRESSAVG: 64400 3.48008 -45.1256 5.99254 -16.9249 -66.6229 32.0279 4.96432 87.9349 67.111 TIMING: 64400 CPU: 2087.64, 0.032029/step Wall: 2087.64, 0.032029/step, 0.000889696 hours remaining, 178.539062 MB of memory in use. ENERGY: 64400 163.3530 505.2156 700.4195 23.7895 -180257.5459 20158.8033 34.1750 0.0000 14637.8617 -144033.9282 180.1489 -158671.7900 -143995.6832 181.0174 -85.2418 -49.8024 379990.5569 1.3727 1.3227 TCL: Setting parameter langevintemp to 186 TCL: Setting parameter langevinpistontemp to 187 TCL: Running for 500 steps PRESSURE: 64800 63.4821 1.8501 -111.686 35.7016 128.313 -101.937 -44.1801 -129.444 100.672 GPRESSURE: 64800 102.172 69.9064 -155.12 -38.4651 152.705 -67.5497 -2.94564 -193.938 140.251 PRESSAVG: 64800 -12.1921 -31.419 15.5227 -24.855 -24.8954 40.3034 48.3928 49.5875 42.9706 GPRESSAVG: 64800 -12.3865 -29.7068 15.7399 -25.4286 -24.5128 40.9239 48.1214 48.4784 43.3657 ENERGY: 64800 175.3902 485.8274 704.0134 32.5103 -180454.7792 20366.0239 41.4571 0.0000 14789.0819 -143860.4751 182.0099 -158649.5570 -143815.6862 181.3055 97.4889 131.7093 379134.6724 1.9610 2.1554 TCL: Setting parameter langevintemp to 187 TCL: Setting parameter langevinpistontemp to 188 TCL: Running for 500 steps PRESSURE: 65200 55.9769 -30.1941 29.6802 -12.4511 -146.385 39.6172 -27.8365 54.0503 38.3535 GPRESSURE: 65200 57.6287 -79.5038 -10.5397 -8.10382 -83.4306 -9.25838 32.0673 16.1468 100.244 PRESSAVG: 65200 -18.452 -31.8418 4.9732 13.1675 22.7846 4.45937 -6.07948 -7.62636 12.8647 GPRESSAVG: 65200 -17.5526 -32.3451 4.66792 13.0586 22.1118 4.01086 -6.29686 -7.8319 12.4474 ENERGY: 65200 160.2667 509.2640 690.6199 28.1522 -180091.2693 20177.1857 32.1175 0.0000 14855.9249 -143637.7386 182.8326 -158493.6634 -143595.2408 182.2694 -17.3517 24.8141 380220.4208 5.7324 5.6689 TCL: Setting parameter langevintemp to 188 TCL: Setting parameter langevinpistontemp to 189 TCL: Running for 500 steps PRESSURE: 65600 -399.176 -210.492 -19.0342 -172.742 -38.5042 -23.784 21.8033 -7.90092 22.4336 GPRESSURE: 65600 -388.854 -196.087 -20.367 -180.67 11.7777 -14.1791 81.0785 -3.8581 76.1808 PRESSAVG: 65600 -49.4176 -40.3824 -19.5123 -18.0469 -39.298 24.2087 -7.59578 -9.221 79.9513 GPRESSAVG: 65600 -50.0231 -40.0414 -18.8644 -18.552 -38.8488 24.5601 -7.24067 -8.55101 80.373 ENERGY: 65600 173.8293 486.3273 705.5824 33.3132 -179999.6355 20068.2359 35.1012 0.0000 14961.9510 -143535.2952 184.1375 -158497.2462 -143493.2457 183.1402 -138.4155 -100.2984 379818.4122 -2.9214 -2.8330 PRESSURE: 66000 -33.0001 -141.475 -41.1552 -165.099 75.6178 99.262 -52.0529 146.942 -340.855 GPRESSURE: 66000 9.11571 -211.609 48.0192 -117.957 133.411 86.027 -60.8757 160.447 -328.005 PRESSAVG: 66000 -19.5059 -39.9899 7.92413 -54.4402 -45.3237 -6.69855 19.1977 4.22852 70.4529 GPRESSAVG: 66000 -19.1835 -40.4062 7.08578 -54.215 -45.5552 -6.59826 19.4015 3.28185 70.2282 TIMING: 66000 CPU: 2139.06, 0.032014/step Wall: 2139.06, 0.032014/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 66000 173.1130 479.9812 700.9941 29.8981 -179765.6606 20016.7729 33.7868 0.0000 14900.2483 -143430.8662 183.3781 -158331.1145 -143391.5394 183.8272 -99.4125 -61.8258 380139.8168 1.8744 1.8298 TCL: Setting parameter langevintemp to 189 TCL: Setting parameter langevinpistontemp to 190 TCL: Running for 500 steps PRESSURE: 66000 -33.4409 -143.344 -40.9723 -166.968 74.9884 100.727 -51.8699 148.407 -343.083 GPRESSURE: 66000 9.31316 -211.635 48.2129 -117.983 132.625 86.5031 -60.682 160.924 -327.851 ENERGY: 66000 173.1130 479.9812 700.9941 29.8981 -179765.6612 20016.7729 33.7868 0.0000 14899.7872 -143431.3279 183.3724 -158331.1151 -143391.2639 183.3724 -100.5116 -61.9709 380139.8168 -100.5116 -61.9709 LDB: ============= START OF LOAD BALANCING ============== 2162.66 LDB: ============== END OF LOAD BALANCING =============== 2162.66 LDB: =============== DONE WITH MIGRATION ================ 2162.66 LDB: ============= START OF LOAD BALANCING ============== 2164.26 LDB: ============== END OF LOAD BALANCING =============== 2164.26 LDB: =============== DONE WITH MIGRATION ================ 2164.26 PRESSURE: 66400 -128.556 -39.5292 -87.272 -40.9423 -210.009 105.56 -78.2824 47.3815 29.809 GPRESSURE: 66400 -131.734 -14.4805 -49.2117 -60.3013 -134.939 116.275 -172.222 39.0627 71.5721 PRESSAVG: 66400 -0.0186404 -106.14 9.69102 -89.9485 -89.1259 -7.52301 42.5731 8.23286 79.9701 GPRESSAVG: 66400 -0.37666 -106.116 10.445 -89.853 -88.8175 -7.9936 41.8499 9.15129 80.024 TIMING: 66400 CPU: 2151.93, 0.0320336/step Wall: 2151.93, 0.0320336/step, 0.000889823 hours remaining, 178.539062 MB of memory in use. ENERGY: 66400 179.7709 515.1930 695.3892 34.2478 -179736.1574 20012.7304 38.3696 0.0000 14905.9137 -143354.5428 183.4478 -158260.4565 -143313.8815 184.3253 -102.9188 -65.0337 379580.2573 -3.0582 -3.0567 TCL: Setting parameter langevintemp to 190 TCL: Setting parameter langevinpistontemp to 191 TCL: Running for 500 steps PRESSURE: 66800 -136.714 -72.6504 82.2497 -33.8354 126.089 102.674 128.969 65.5537 -166.589 GPRESSURE: 66800 -86.3255 -74.2523 102.573 -56.8268 113.284 113.631 117.404 83.9151 -87.0151 PRESSAVG: 66800 -30.9647 -44.3743 48.4623 -50.0621 -26.2505 -8.52471 46.1262 -38.4954 59.833 GPRESSAVG: 66800 -30.0718 -44.0447 47.7995 -50.2825 -27.0166 -7.92376 45.7764 -38.6331 59.6983 ENERGY: 66800 175.0058 549.3312 692.0228 26.2757 -179820.9448 20087.7223 45.2948 0.0000 15119.7663 -143125.5260 186.0797 -158245.2923 -143085.3646 184.7451 -59.0714 -20.0187 379074.7064 0.8726 0.8700 TCL: Setting parameter langevintemp to 191 TCL: Setting parameter langevinpistontemp to 192 TCL: Running for 500 steps PRESSURE: 67200 -203.13 -77.7975 10.7638 -139.119 -252.969 -126.172 49.8234 -110.53 -36.6415 GPRESSURE: 67200 -121.927 -61.8399 23.071 -178.555 -277.523 -116.773 49.2585 -152.576 35.9392 PRESSAVG: 67200 -26.5671 -25.1681 2.64694 -36.7354 -38.3125 -6.57734 14.4249 -30.2242 75.6736 GPRESSAVG: 67200 -27.3791 -24.029 3.52011 -38.4678 -36.9595 -6.66567 14.3096 -30.8191 75.287 ENERGY: 67200 177.3156 530.1889 687.2126 22.1005 -179385.5226 19902.2107 38.0670 0.0000 15184.0010 -142844.4264 186.8702 -158028.4273 -142803.0634 185.9606 -164.2468 -121.1701 379175.5305 3.5980 3.6495 TCL: Setting parameter langevintemp to 192 TCL: Setting parameter langevinpistontemp to 193 TCL: Running for 500 steps PRESSURE: 67600 71.5105 19.4205 -97.4066 -57.7826 -175.287 5.76901 -67.3681 -5.80397 -110.699 GPRESSURE: 67600 32.053 29.1206 -89.3568 -22.398 -80.921 -37.8988 -116.242 49.6517 -41.3529 PRESSAVG: 67600 -9.96749 32.0571 -29.8939 36.3491 -68.4735 5.34533 -10.4913 -29.2247 89.1053 GPRESSAVG: 67600 -10.5529 31.0035 -30.1961 37.6724 -68.5785 5.70008 -10.3425 -28.899 90.174 ENERGY: 67600 169.3905 525.8713 698.1478 34.3139 -179213.2427 19860.9023 37.9106 0.0000 15284.4135 -142602.2927 188.1060 -157886.7062 -142562.7770 187.3298 -71.4918 -30.0736 379329.6794 3.5548 3.6809 PRESSURE: 68000 -427.52 59.3976 -131.266 62.971 -69.0566 64.7997 -76.6308 63.6983 238.318 GPRESSURE: 68000 -340.899 120.862 -196.636 1.90076 -69.4986 68.7054 -17.6674 90.6638 262.618 PRESSAVG: 68000 58.7456 15.3831 3.04464 5.2008 -68.279 -24.4224 9.48274 -27.5825 16.5165 GPRESSAVG: 68000 59.3064 15.5129 2.63691 5.12493 -68.4538 -24.7149 9.623 -27.2558 16.2654 TIMING: 68000 CPU: 2203.34, 0.0320316/step Wall: 2203.34, 0.0320316/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68000 183.7715 529.0667 710.5974 27.6062 -178967.0207 19784.8122 38.0994 0.0000 15165.2499 -142527.8173 186.6395 -157693.0672 -142487.8042 188.2086 -86.0863 -49.2597 378825.0560 2.3277 2.3727 TCL: Setting parameter langevintemp to 193 TCL: Setting parameter langevinpistontemp to 194 TCL: Running for 500 steps PRESSURE: 68000 -430.271 59.4202 -131.648 62.9937 -70.7763 62.7708 -77.0131 61.6684 241.241 GPRESSURE: 68000 -340.157 120.266 -196.557 1.30499 -70.0356 68.2757 -17.5894 90.2332 262.644 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68000 183.7715 529.0667 710.5974 27.6062 -178967.0203 19784.8122 38.0994 0.0000 15164.7821 -142528.2847 186.6337 -157693.0667 -142488.7222 186.6337 -86.6020 -49.1829 378825.0560 -86.6020 -49.1829 LDB: ============= START OF LOAD BALANCING ============== 2226.82 LDB: ============== END OF LOAD BALANCING =============== 2226.82 LDB: =============== DONE WITH MIGRATION ================ 2226.82 LDB: ============= START OF LOAD BALANCING ============== 2228.43 LDB: ============== END OF LOAD BALANCING =============== 2228.43 LDB: =============== DONE WITH MIGRATION ================ 2228.43 PRESSURE: 68400 262.036 16.7522 23.6509 -19.7351 -38.2952 145.056 36.6843 185.354 1.42469 GPRESSURE: 68400 304.022 17.4619 -30.9478 -23.1765 -28.6528 240.486 57.7029 91.4578 58.2514 PRESSAVG: 68400 71.2093 26.6227 -14.2883 7.11398 -66.6319 35.6778 -20.9362 11.3593 12.0338 GPRESSAVG: 68400 71.3684 28.351 -13.2823 6.06924 -67.0656 35.3764 -21.3929 12.4234 12.4137 TIMING: 68400 CPU: 2216.22, 0.0320522/step Wall: 2216.22, 0.0320522/step, 0.000890338 hours remaining, 178.539062 MB of memory in use. ENERGY: 68400 168.5693 501.1299 703.1539 32.4110 -178999.9520 19895.4411 38.2156 0.0000 15347.7840 -142313.2471 188.8859 -157661.0312 -142270.0061 188.9807 75.0550 111.2068 378313.8529 5.5371 5.5722 TCL: Setting parameter langevintemp to 194 TCL: Setting parameter langevinpistontemp to 195 TCL: Running for 500 steps PRESSURE: 68800 274.816 17.2457 78.9221 12.2753 -86.6412 44.2142 92.2009 56.796 115.896 GPRESSURE: 68800 345.616 -36.6084 64.9042 112.825 -59.6525 17.2278 80.1596 50.4946 128.831 PRESSAVG: 68800 59.3025 -0.16925 24.7944 -47.2746 -69.3101 -15.635 20.2543 2.81666 27.4274 GPRESSAVG: 68800 59.2015 -0.986175 23.6679 -45.5106 -69.0644 -15.8087 21.1972 1.99264 27.3463 ENERGY: 68800 166.2305 523.2472 697.4705 31.2799 -178800.2356 19847.8915 34.4809 0.0000 15403.6645 -142095.9706 189.5736 -157499.6351 -142051.8348 189.7099 101.3568 138.2649 378575.8764 5.8066 5.8278 TCL: Setting parameter langevintemp to 195 TCL: Setting parameter langevinpistontemp to 196 TCL: Running for 500 steps PRESSURE: 69200 -196.198 -110.604 55.1465 -23.8603 48.8371 -47.839 94.6062 -66.459 -125.439 GPRESSURE: 69200 -92.7271 -40.0394 -12.7013 -69.8797 43.1886 3.03749 129.36 -92.9397 -113.404 PRESSAVG: 69200 44.9484 49.3066 2.89191 31.8033 -59.1019 -4.52489 37.3695 -16.0982 -2.95272 GPRESSAVG: 69200 46.028 50.1127 3.27696 30.3522 -59.067 -5.32685 36.6332 -15.9101 -3.65628 ENERGY: 69200 179.5979 526.0236 703.9665 29.6916 -178485.4178 19691.2196 34.7639 0.0000 15442.7283 -141877.4264 190.0544 -157320.1546 -141837.8808 189.9751 -90.9333 -54.3141 378626.0707 -5.7021 -5.5651 TCL: Setting parameter langevintemp to 196 TCL: Setting parameter langevinpistontemp to 197 TCL: Running for 500 steps PRESSURE: 69600 73.9116 98.777 130.348 91.2594 78.1462 96.6598 95.216 137.624 270.698 GPRESSURE: 69600 133.592 118.965 167.926 -28.7744 91.3042 39.3498 73.8998 205.247 316.111 PRESSAVG: 69600 -21.2348 -43.4952 24.1336 -37.1155 61.531 -9.99361 29.9183 -29.4466 -31.9231 GPRESSAVG: 69600 -21.5342 -44.785 25.2607 -36.0419 61.5088 -9.21598 30.0798 -29.8286 -30.977 ENERGY: 69600 175.0417 535.5234 701.9525 32.1201 -178207.8450 19741.1010 37.8512 0.0000 15410.0509 -141574.2042 189.6522 -156984.2551 -141532.2553 190.7865 140.9186 180.3358 378665.9925 2.7910 2.9992 PRESSURE: 70000 -62.1263 -40.6706 -100.06 -37.9474 6.82899 63.4419 -91.807 69.7846 50.6756 GPRESSURE: 70000 7.71167 -61.9463 -153.131 -70.2329 55.2389 25.5925 -150.005 -0.688219 55.8779 PRESSAVG: 70000 9.21303 -24.1845 57.3243 -39.2826 15.9914 21.5685 39.5841 29.623 -30.8461 GPRESSAVG: 70000 9.07158 -24.2132 55.9989 -39.3246 15.8817 21.1707 39.9147 28.9156 -30.9068 TIMING: 70000 CPU: 2267.63, 0.0320035/step Wall: 2267.63, 0.0320035/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 70000 162.8294 526.3521 713.6058 28.7788 -178149.6099 19600.9786 36.0203 0.0000 15527.9601 -141553.0848 191.1034 -157081.0449 -141508.9958 191.3616 -1.5406 39.6095 377838.5308 -1.8806 -1.9845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES The last position output (seq=70000) takes 0.027 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 197 TCL: Setting parameter langevinpistontemp to 198 TCL: Running for 500 steps PRESSURE: 70000 -61.9781 -36.8154 -99.6501 -34.0924 10.4471 64.3099 -91.3966 70.6519 50.7088 GPRESSURE: 70000 7.86217 -62.1226 -153.039 -70.4094 55.1363 25.2406 -149.913 -1.04077 56.2845 ENERGY: 70000 162.8294 526.3521 713.6058 28.7788 -178149.6107 19600.9786 36.0203 0.0000 15527.4779 -141553.5677 191.0974 -157081.0456 -141511.1282 191.0974 -0.2741 39.7610 377838.5308 -0.2741 39.7610 LDB: ============= START OF LOAD BALANCING ============== 2291.1 LDB: ============== END OF LOAD BALANCING =============== 2291.1 LDB: =============== DONE WITH MIGRATION ================ 2291.1 LDB: ============= START OF LOAD BALANCING ============== 2292.71 LDB: ============== END OF LOAD BALANCING =============== 2292.71 LDB: =============== DONE WITH MIGRATION ================ 2292.71 PRESSURE: 70400 30.1097 -67.2988 -84.1056 -90.0595 27.4368 -120.361 -70.3283 -178.916 -87.8056 GPRESSURE: 70400 59.1594 -49.7768 -157.026 -96.4717 78.1934 -101.235 -58.5939 -253.491 -50.3574 PRESSAVG: 70400 5.51862 66.445 7.61531 23.6429 0.00213339 54.1022 13.7894 51.8078 10.9606 GPRESSAVG: 70400 5.80049 65.9852 7.76304 24.4829 0.465299 54.0281 13.4919 50.7163 10.5794 TIMING: 70400 CPU: 2280.63, 0.0320441/step Wall: 2280.63, 0.0320441/step, 0.000890114 hours remaining, 178.539062 MB of memory in use. ENERGY: 70400 177.8637 500.9912 692.2101 24.4940 -177762.0804 19447.1061 39.2419 0.0000 15720.3934 -141159.7800 193.4716 -156880.1734 -141116.6712 191.9882 -10.0864 28.9985 378823.8299 5.4938 5.6151 TCL: Setting parameter langevintemp to 198 TCL: Setting parameter langevinpistontemp to 199 TCL: Running for 500 steps PRESSURE: 70800 62.4272 103.158 136.399 37.2366 75.8662 -168.32 116.061 -158.748 103.667 GPRESSURE: 70800 125.742 95.4881 150.594 114.125 101.377 -179.74 122.709 -75.814 129.7 PRESSAVG: 70800 39.3976 33.5576 1.94294 7.46486 -51.962 55.0923 27.7402 52.6049 -8.05535 GPRESSAVG: 70800 38.9357 34.6074 2.17237 7.22497 -51.8628 54.5213 27.2183 53.8262 -7.03911 ENERGY: 70800 182.1673 516.2088 707.7526 26.8450 -177567.4276 19495.9824 33.3412 0.0000 15728.1059 -140877.0244 193.5666 -156605.1303 -140838.8154 193.7474 80.6536 118.9397 378940.5411 -6.8733 -6.6554 TCL: Setting parameter langevintemp to 199 TCL: Setting parameter langevinpistontemp to 200 TCL: Running for 500 steps PRESSURE: 71200 116.671 -5.8228 -106.201 -66.8038 25.8497 -200.953 -104.927 -134.73 55.971 GPRESSURE: 71200 160.655 60.5196 -191.122 -53.5441 55.8036 -199.194 -32.8825 -170.485 109.53 PRESSAVG: 71200 34.3502 22.8855 17.8306 15.2811 -81.529 -47.6393 36.5558 -14.6382 52.7625 GPRESSAVG: 71200 34.4413 22.2168 17.8047 16.0778 -81.4965 -46.9444 37.3507 -14.2469 53.0318 ENERGY: 71200 164.3517 528.4346 704.0881 23.9333 -177397.5510 19465.9145 36.6152 0.0000 15802.8658 -140671.3479 194.4866 -156474.2137 -140629.6007 194.6360 66.1640 108.6630 378933.8344 1.8612 1.9922 TCL: Setting parameter langevintemp to 200 TCL: Setting parameter langevinpistontemp to 201 TCL: Running for 500 steps PRESSURE: 71600 95.9954 87.271 111.521 55.9699 -121.281 -172.818 140.682 -232.461 103.184 GPRESSURE: 71600 89.2723 82.7862 38.8713 81.6548 -30.822 -251.362 181.433 -81.6552 150.045 PRESSAVG: 71600 -4.30838 29.9648 22.5809 -5.11863 -47.1224 -8.5641 38.0711 5.33144 57.3069 GPRESSAVG: 71600 -3.47908 30.1253 22.2955 -5.74125 -47.2795 -9.29575 37.4011 5.7282 56.6753 ENERGY: 71600 175.8554 557.5050 706.7220 28.5808 -177153.9357 19267.7090 36.8936 0.0000 15984.9966 -140395.6734 196.7281 -156380.6700 -140354.5709 195.6236 25.9659 69.4984 378177.4635 1.9587 1.9722 PRESSURE: 72000 -146.619 28.9427 -21.1524 -8.89771 96.8111 20.0009 12.3383 -3.27465 215.53 GPRESSURE: 72000 -80.2729 -34.6046 44.8108 -56.2144 142.837 89.9319 -43.7432 -117.007 225.614 PRESSAVG: 72000 52.1586 16.4658 -35.9049 -12.826 -122.483 4.48099 -33.0069 8.7826 62.8362 GPRESSAVG: 72000 51.3351 16.3441 -33.8598 -12.8974 -122.057 4.78918 -33.3257 8.14214 63.3414 TIMING: 72000 CPU: 2332.06, 0.0320251/step Wall: 2332.06, 0.0320251/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 171.5116 522.9155 706.4078 30.0672 -176654.6031 19181.1805 36.4866 0.0000 15950.0853 -140055.9485 196.2985 -156006.0338 -140012.9265 196.4072 55.2407 96.0594 377938.8335 -2.4959 -2.4602 TCL: Setting parameter langevintemp to 201 TCL: Setting parameter langevinpistontemp to 202 TCL: Running for 500 steps PRESSURE: 72000 -144.661 31.1378 -22.2778 -6.70263 97.2932 17.762 11.2131 -5.51351 217.679 GPRESSURE: 72000 -80.6837 -35.3141 44.8017 -56.9239 143.056 90.4895 -43.7522 -116.45 226.355 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 171.5116 522.9155 706.4078 30.0672 -176654.6031 19181.1806 36.4866 0.0000 15949.5992 -140056.4345 196.2925 -156006.0337 -140015.0009 196.2925 56.7704 96.2424 377938.8335 56.7704 96.2424 LDB: ============= START OF LOAD BALANCING ============== 2355.28 LDB: ============== END OF LOAD BALANCING =============== 2355.28 LDB: =============== DONE WITH MIGRATION ================ 2355.28 LDB: ============= START OF LOAD BALANCING ============== 2356.88 LDB: ============== END OF LOAD BALANCING =============== 2356.88 LDB: =============== DONE WITH MIGRATION ================ 2356.88 PRESSURE: 72400 -100.196 46.9883 200.391 66.6103 -23.4414 -90.465 221.417 -92.9089 4.50815 GPRESSURE: 72400 -62.8705 42.7893 141.978 89.8665 -22.4426 -37.7726 230.919 -57.797 80.7991 PRESSAVG: 72400 28.4524 44.0554 -16.8171 49.8421 -58.8937 45.0096 8.12339 60.7353 24.8347 GPRESSAVG: 72400 29.2921 44.4062 -18.4224 49.5627 -59.0589 44.701 8.74089 60.846 24.7212 TIMING: 72400 CPU: 2344.94, 0.0320456/step Wall: 2344.94, 0.0320457/step, 0.000890157 hours remaining, 178.539062 MB of memory in use. ENERGY: 72400 177.6395 540.2828 707.4546 27.9020 -176473.1964 19193.1640 34.6858 0.0000 15956.0710 -139835.9967 196.3721 -155792.0677 -139792.7069 197.1475 -39.7096 -1.5047 379502.1193 -1.8689 -1.6819 TCL: Setting parameter langevintemp to 202 TCL: Setting parameter langevinpistontemp to 203 TCL: Running for 500 steps PRESSURE: 72800 38.0668 35.0118 -89.4643 20.7983 -160.258 -0.604013 -88.1995 10.2465 57.6757 GPRESSURE: 72800 34.6706 43.0122 -57.6592 -16.0197 -76.4984 -20.7234 -47.7558 -2.8349 86.6577 PRESSAVG: 72800 27.4102 33.4912 -32.1646 52.7249 -62.6551 20.2657 -34.0764 15.1144 32.1985 GPRESSAVG: 72800 27.1464 33.8719 -31.9814 52.2245 -62.4245 21.3384 -33.815 14.5355 33.0253 ENERGY: 72800 186.4027 550.7211 699.9177 22.6215 -176448.9016 19023.7482 31.2656 0.0000 16110.4797 -139823.7452 198.2724 -155934.2249 -139777.5497 197.5093 -21.5052 14.9433 377797.2844 -1.0155 -0.7509 TCL: Setting parameter langevintemp to 203 TCL: Setting parameter langevinpistontemp to 204 TCL: Running for 500 steps PRESSURE: 73200 -148.145 79.0506 30.1108 101.454 -205.894 -43.4669 52.5956 -19.1033 23.0514 GPRESSURE: 73200 -123.86 73.4399 36.7667 88.7622 -173.496 -127.244 37.2372 40.9332 85.6053 PRESSAVG: 73200 16.3854 24.685 -20.7862 26.1989 -73.05 -11.7597 -14.7203 -24.7868 68.8883 GPRESSAVG: 73200 17.062 24.9174 -19.901 26.6522 -73.3125 -12.7595 -15.7163 -24.6951 68.1814 ENERGY: 73200 174.4049 559.2587 708.3566 27.3404 -176087.5111 18827.5685 35.3512 0.0000 16076.7404 -139678.4903 197.8572 -155755.2307 -139635.3443 197.7317 -110.3292 -70.5835 377832.6660 4.0746 3.9770 TCL: Setting parameter langevintemp to 204 TCL: Setting parameter langevinpistontemp to 205 TCL: Running for 500 steps PRESSURE: 73600 -95.4711 -87.0202 -27.8476 -103.263 -443.493 -50.735 -17.8193 -48.0401 -84.1828 GPRESSURE: 73600 -60.8183 -65.4713 -61.4901 -6.67268 -365.614 -62.9769 39.5045 -89.6378 -75.6057 PRESSAVG: 73600 25.0674 33.8711 -29.2327 16.0455 -77.9341 -10.1611 -6.7806 -15.5263 68.4752 GPRESSAVG: 73600 24.7183 31.9175 -29.8791 17.6704 -78.1203 -10.1864 -4.75637 -14.5632 68.7291 ENERGY: 73600 196.0349 522.1595 702.0810 26.6398 -175808.6932 18678.3467 40.6481 0.0000 16198.0562 -139444.7271 199.3503 -155642.7833 -139407.6315 198.5386 -207.7157 -167.3462 377553.7846 5.2028 5.1090 PRESSURE: 74000 -173.018 -49.1371 27.2103 -62.8582 -33.2731 25.7173 -22.4 22.7449 229.423 GPRESSURE: 74000 -111.004 -23.6643 13.6071 55.1831 14.4895 -30.7898 -69.3633 61.7124 233.884 PRESSAVG: 74000 -43.6995 -0.451705 -28.0642 -11.2787 -54.2339 9.67897 -36.841 -5.81184 68.7777 GPRESSAVG: 74000 -44.0321 0.27289 -28.4596 -11.8051 -53.4218 9.07311 -38.1651 -5.76057 68.2931 TIMING: 74000 CPU: 2396.39, 0.0320535/step Wall: 2396.39, 0.0320535/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 74000 200.4988 524.1364 698.9855 28.9089 -175768.8923 18927.3536 32.6886 0.0000 16315.6872 -139040.6333 200.7979 -155356.3205 -138997.1669 199.6052 7.7107 45.7897 377636.8818 -9.7186 -9.7202 TCL: Setting parameter langevintemp to 205 TCL: Setting parameter langevinpistontemp to 206 TCL: Running for 500 steps PRESSURE: 74000 -172.616 -48.0629 30.9428 -61.7837 -28.1714 25.2116 -18.6675 22.2402 230.986 GPRESSURE: 74000 -110.869 -22.6944 13.8477 56.1533 14.0638 -30.2587 -69.1227 62.2444 234.115 ENERGY: 74000 200.4988 524.1364 698.9855 28.9089 -175768.8931 18927.3535 32.6886 0.0000 16315.1907 -139041.1306 200.7918 -155356.3214 -138998.7622 200.7918 10.0661 45.7700 377636.8818 10.0661 45.7700 LDB: ============= START OF LOAD BALANCING ============== 2419.49 LDB: ============== END OF LOAD BALANCING =============== 2419.49 LDB: =============== DONE WITH MIGRATION ================ 2419.49 LDB: ============= START OF LOAD BALANCING ============== 2421.09 LDB: ============== END OF LOAD BALANCING =============== 2421.09 LDB: =============== DONE WITH MIGRATION ================ 2421.09 PRESSURE: 74400 45.1732 26.2141 37.3865 -0.630129 30.4453 -61.1045 37.5525 -53.831 70.4521 GPRESSURE: 74400 91.3132 -1.10876 -27.4045 -49.9142 82.2463 -21.6616 93.5531 -73.643 86.1847 PRESSAVG: 74400 -31.0234 29.894 -76.1993 24.3748 28.5967 8.30617 -101.383 -29.5354 30.4843 GPRESSAVG: 74400 -31.15 30.1457 -75.4053 24.2066 29.0836 9.22208 -101.459 -29.3237 30.3486 TIMING: 74400 CPU: 2409.28, 0.0320682/step Wall: 2409.28, 0.0320682/step, 0.000890783 hours remaining, 178.539062 MB of memory in use. ENERGY: 74400 170.3421 539.5694 708.1718 33.1935 -175510.8609 18908.3760 31.7289 0.0000 16321.8283 -138797.6508 200.8735 -155119.4792 -138753.6010 200.7226 48.6902 86.5814 377300.8060 9.3525 9.4274 TCL: Setting parameter langevintemp to 206 TCL: Setting parameter langevinpistontemp to 207 TCL: Running for 500 steps PRESSURE: 74800 -197.324 42.498 -87.6305 76.8903 -81.0005 -95.5709 -61.2548 -86.6298 -77.1014 GPRESSURE: 74800 -159.122 0.157622 -227.294 61.2724 -40.0943 -84.6967 22.7911 -111.112 -48.475 PRESSAVG: 74800 -24.9686 19.4502 -59.2241 28.9033 -16.0379 0.692445 -53.407 -16.8572 3.54985 GPRESSAVG: 74800 -24.8488 19.3389 -59.413 29.5154 -16.6327 0.415864 -52.7149 -16.4235 4.1145 ENERGY: 74800 184.9388 544.9259 705.5519 30.1443 -175178.1493 18718.2830 36.1698 0.0000 16358.8563 -138599.2792 201.3292 -154958.1356 -138558.4930 201.8489 -118.4753 -82.5638 378127.5409 -12.4856 -12.4557 TCL: Setting parameter langevintemp to 207 TCL: Setting parameter langevinpistontemp to 208 TCL: Running for 500 steps PRESSURE: 75200 168.353 150.258 215.648 165.919 -299.529 117.179 134.893 69.4287 -36.5584 GPRESSURE: 75200 183.7 87.9185 155.639 194.254 -252.138 110.668 149.656 93.2351 5.7655 PRESSAVG: 75200 27.9089 52.97 -32.4449 75.6044 -26.5981 50.1188 -38.7335 35.1909 -7.40492 GPRESSAVG: 75200 27.111 52.3926 -32.6148 75.973 -26.6974 50.0507 -39.1916 35.2809 -6.78938 ENERGY: 75200 183.4445 533.0811 699.5025 34.5295 -175107.0591 18699.5073 35.9656 0.0000 16452.8328 -138468.1958 202.4858 -154921.0285 -138427.4491 202.5796 -55.9116 -20.8909 378379.1152 -2.0314 -2.1253 TCL: Setting parameter langevintemp to 208 TCL: Setting parameter langevinpistontemp to 209 TCL: Running for 500 steps PRESSURE: 75600 72.9316 -72.028 -60.9054 -57.2999 274.429 158.392 -16.0321 118.56 104.015 GPRESSURE: 75600 136.219 -132.14 -27.8185 21.8889 304.989 105.204 -17.4778 68.9502 122.909 PRESSAVG: 75600 36.99 38.963 -55.5384 84.672 -6.01053 73.2698 -31.3646 8.5641 -36.9959 GPRESSAVG: 75600 38.6025 39.024 -54.055 85.4177 -5.99925 73.148 -32.8516 8.36872 -38.0824 ENERGY: 75600 170.3834 527.9854 703.0361 30.4531 -175178.2823 18820.5557 36.3572 0.0000 16510.1150 -138379.3965 203.1908 -154889.5115 -138333.1359 202.7619 150.4585 188.0391 377649.2872 -2.0055 -1.8264 LDB: ============= START OF LOAD BALANCING ============== 2483.69 LDB: ============== END OF LOAD BALANCING =============== 2483.69 LDB: =============== DONE WITH MIGRATION ================ 2483.69 PRESSURE: 76000 46.758 -226.91 -110.941 -128.729 207.601 16.0835 -71.9398 34.4675 -187.319 GPRESSURE: 76000 64.8495 -158.559 -3.20217 -135.457 258.495 -11.5244 -178.652 -50.9228 -141.921 PRESSAVG: 76000 22.6178 -22.3575 -46.8811 19.8045 33.2138 15.8833 -24.1828 -20.1984 -55.9433 GPRESSAVG: 76000 21.2924 -21.1945 -48.301 17.8984 33.7035 14.9064 -23.5608 -20.9177 -55.3478 TIMING: 76000 CPU: 2460.77, 0.0320677/step Wall: 2460.77, 0.0320677/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 172.0263 576.4257 694.7018 33.3866 -174866.4465 18703.6053 39.3785 0.0000 16472.2368 -138174.6855 202.7246 -154646.9223 -138130.3189 203.6381 22.3467 60.4745 377499.9167 -0.0372 -0.1173 TCL: Setting parameter langevintemp to 209 TCL: Setting parameter langevinpistontemp to 210 TCL: Running for 500 steps PRESSURE: 76000 51.0861 -228.587 -110.798 -130.406 206.803 16.9811 -71.7974 35.3657 -187.334 GPRESSURE: 76000 64.9758 -158.56 -3.16231 -135.457 258.689 -11.7025 -178.613 -51.1004 -141.661 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 172.0263 576.4257 694.7018 33.3866 -174866.4467 18703.6053 39.3785 0.0000 16471.7273 -138175.1952 202.7183 -154646.9225 -138132.9443 202.7183 23.5184 60.6677 377499.9167 23.5184 60.6677 LDB: ============= START OF LOAD BALANCING ============== 2485.34 LDB: ============== END OF LOAD BALANCING =============== 2485.34 LDB: =============== DONE WITH MIGRATION ================ 2485.34 PRESSURE: 76400 -349.824 63.2151 45.7034 42.6113 -100.212 3.65874 110.811 38.5736 46.7526 GPRESSURE: 76400 -327.254 199.077 49.1533 -67.2972 -60.0323 38.0524 85.9489 16.6474 88.0263 PRESSAVG: 76400 26.6335 32.4014 20.825 78.7391 33.6621 -23.9984 42.2306 -44.3532 -77.5005 GPRESSAVG: 76400 26.6533 32.8644 20.6928 78.846 33.9515 -23.3234 41.9294 -43.7179 -77.62 TIMING: 76400 CPU: 2473.66, 0.0320756/step Wall: 2473.66, 0.0320756/step, 0.00089099 hours remaining, 178.539062 MB of memory in use. ENERGY: 76400 167.5750 529.2933 700.9195 29.7865 -174421.6796 18355.1240 32.4673 0.0000 16571.2988 -138035.2153 203.9438 -154606.5140 -137992.2283 204.0331 -134.4279 -99.7533 377227.0608 -5.7350 -5.6717 TCL: Setting parameter langevintemp to 210 TCL: Setting parameter langevinpistontemp to 211 TCL: Running for 500 steps PRESSURE: 76800 7.95436 8.87312 -111.802 17.3359 -82.9762 107.25 -110.53 102.298 21.3905 GPRESSURE: 76800 53.2187 75.184 -60.2039 19.863 -54.5159 162.747 -176.783 64.9437 53.6788 PRESSAVG: 76800 39.6911 1.94749 -16.9468 10.6695 63.6077 -9.08151 22.2504 18.0688 -81.1357 GPRESSAVG: 76800 40.3635 1.69477 -17.1946 10.6744 63.0369 -9.54965 22.7708 18.0044 -81.2355 ENERGY: 76800 183.8568 527.0672 706.9577 30.4454 -174420.2716 18398.6543 32.4286 0.0000 16739.7390 -137801.1225 206.0168 -154540.8615 -137752.9115 204.5893 -17.8771 17.4605 376994.8184 7.3877 7.3883 TCL: Setting parameter langevintemp to 211 TCL: Setting parameter langevinpistontemp to 212 TCL: Running for 500 steps PRESSURE: 77200 360.732 -104.077 6.16069 -61.8663 -98.5924 35.7852 68.3779 7.21836 187.948 GPRESSURE: 77200 349.96 -91.5204 98.8578 -32.6202 -25.2242 70.2574 8.30139 -53.2743 236.369 PRESSAVG: 77200 14.063 -20.7247 18.1689 -9.92307 18.9123 -49.6965 54.3582 -63.7651 -42.2189 GPRESSAVG: 77200 14.1981 -22.1714 18.9028 -8.03208 18.9514 -48.7036 54.1157 -63.7014 -42.0359 ENERGY: 77200 166.8116 534.9007 699.4286 28.9881 -174408.6671 18587.6542 36.0972 0.0000 16824.7396 -137530.0471 207.0629 -154354.7867 -137491.2681 205.4102 150.0292 187.0351 377151.7587 -3.0812 -2.9621 TCL: Setting parameter langevintemp to 212 TCL: Setting parameter langevinpistontemp to 213 TCL: Running for 500 steps PRESSURE: 77600 129.782 -90.961 -217.825 -60.4901 136.348 -136.887 -181.801 -232.575 -105.203 GPRESSURE: 77600 164.502 -46.0402 -289.539 -111.991 163.795 -187.228 -71.0918 -202.832 -55.0844 PRESSAVG: 77600 -1.50011 -39.9204 -37.4969 -11.7397 25.1236 34.0203 13.2932 11.7289 -26.5194 GPRESSAVG: 77600 -1.58206 -39.1738 -37.7457 -13.9205 26.0194 32.6226 13.6262 11.1968 -26.6285 ENERGY: 77600 183.8075 526.1893 707.6129 28.4184 -174117.4864 18500.1014 40.1874 0.0000 16755.9340 -137375.2355 206.2161 -154131.1695 -137329.7725 206.3578 53.6422 91.0706 377383.3271 -0.9653 -0.7304 LDB: ============= START OF LOAD BALANCING ============== 2547.92 LDB: ============== END OF LOAD BALANCING =============== 2547.92 LDB: =============== DONE WITH MIGRATION ================ 2547.92 PRESSURE: 78000 251.39 -90.3262 16.0478 -65.9203 283.968 54.5389 26.2421 8.86214 368.062 GPRESSURE: 78000 265.955 -24.5053 52.2675 -3.52591 335.88 78.7172 -62.5107 -11.3584 394.06 PRESSAVG: 78000 -30.2256 -66.56 -30.1484 -29.8345 44.7038 20.0501 -9.84691 10.6757 -9.94917 GPRESSAVG: 78000 -30.5754 -66.9354 -30.5184 -28.8193 44.5426 21.1914 -9.97685 11.403 -9.69419 TIMING: 78000 CPU: 2525.12, 0.0320664/step Wall: 2525.12, 0.0320664/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 78000 191.0008 535.6895 690.3055 25.2758 -174204.8676 18627.9955 31.2061 0.0000 16917.2849 -137186.1095 208.2018 -154103.3944 -137147.3933 207.2222 301.1401 331.9650 376694.4558 1.5097 1.4243 TCL: Setting parameter langevintemp to 213 TCL: Setting parameter langevinpistontemp to 214 TCL: Running for 500 steps PRESSURE: 78000 251.547 -89.0549 12.2055 -64.6492 283.101 54.2335 22.3991 8.55719 363.952 GPRESSURE: 78000 265.088 -24.3422 52.4717 -3.36317 335.831 79.0118 -62.3072 -11.0633 393.769 ENERGY: 78000 191.0008 535.6895 690.3055 25.2758 -174204.8666 18627.9955 31.2061 0.0000 16916.7610 -137186.6324 208.1954 -154103.3934 -137144.5050 208.1954 299.5336 331.5623 376694.4558 299.5336 331.5623 LDB: ============= START OF LOAD BALANCING ============== 2549.57 LDB: ============== END OF LOAD BALANCING =============== 2549.57 LDB: =============== DONE WITH MIGRATION ================ 2549.57 PRESSURE: 78400 129.147 -18.3025 81.5725 -9.55287 -115.736 -42.2033 72.978 -71.4556 -51.5676 GPRESSURE: 78400 94.4948 -31.3842 169.875 11.6657 -76.0443 -57.657 96.7153 -23.2083 45.3874 PRESSAVG: 78400 23.9344 -25.5855 -11.3777 -12.8559 7.33998 -56.015 11.8397 -72.2854 -41.4759 GPRESSAVG: 78400 23.6838 -25.4682 -10.3697 -12.3938 6.89809 -55.6122 11.3641 -73.2612 -40.8971 TIMING: 78400 CPU: 2538.02, 0.0320811/step Wall: 2538.02, 0.0320811/step, 0.00089114 hours remaining, 178.539062 MB of memory in use. ENERGY: 78400 173.3128 536.5065 699.7213 32.7090 -173378.6917 18119.8928 38.2007 0.0000 16931.4819 -136846.8668 208.3766 -153778.3487 -136801.4724 208.2773 -12.7190 21.2793 377607.1158 -3.4005 -3.4384 TCL: Setting parameter langevintemp to 214 TCL: Setting parameter langevinpistontemp to 215 TCL: Running for 500 steps PRESSURE: 78800 68.2078 -189.663 -128.102 -161.529 29.4329 15.1371 -108.332 43.8888 418.507 GPRESSURE: 78800 101.373 -202.086 -103.013 -162.204 85.7746 47.0887 -87.2695 -9.75015 441.285 PRESSAVG: 78800 -82.0113 -46.0037 -14.5789 -22.8325 24.371 33.5497 6.80762 -21.1084 49.2299 GPRESSAVG: 78800 -81.2492 -45.053 -15.3208 -23.2317 24.3583 33.5054 8.52665 -20.3644 48.3854 ENERGY: 78800 191.7717 553.9120 696.8075 33.3412 -173694.3973 18472.0726 31.7554 0.0000 16906.6088 -136808.1281 208.0704 -153714.7370 -136765.8718 208.6054 172.0492 209.4774 377823.8605 -2.8035 -2.8352 TCL: Setting parameter langevintemp to 215 TCL: Setting parameter langevinpistontemp to 216 TCL: Running for 500 steps PRESSURE: 79200 -141.992 -37.8767 26.1458 -19.6714 -325.314 -87.4582 37.8457 -135.82 -11.9942 GPRESSURE: 79200 -140.896 -93.6872 11.933 -10.0041 -267.183 -97.3696 156.199 -158.243 32.9691 PRESSAVG: 79200 -62.1215 -70.3249 2.8865 -31.0773 14.1915 16.1408 -11.5477 -30.9978 53.6993 GPRESSAVG: 79200 -62.8788 -69.8302 3.38899 -31.8438 13.8327 16.093 -12.1436 -31.4688 54.5741 ENERGY: 79200 190.8920 522.8575 702.9058 37.4215 -173275.0441 18052.6896 37.8931 0.0000 17106.2404 -136624.1442 210.5273 -153730.3846 -136577.9799 209.4783 -159.7665 -125.0368 378148.9685 1.9231 1.8427 TCL: Setting parameter langevintemp to 216 TCL: Setting parameter langevinpistontemp to 217 TCL: Running for 500 steps PRESSURE: 79600 173.52 226.341 -4.73547 216.067 211.35 35.2551 -19.545 53.6794 58.8426 GPRESSURE: 79600 171.497 173.392 132.172 284.043 284.553 37.7518 -97.2398 151.502 87.6797 PRESSAVG: 79600 -31.2844 4.11746 -27.2297 -7.5985 9.20073 46.4819 -29.9311 32.5836 39.2488 GPRESSAVG: 79600 -31.2396 2.70186 -28.0497 -7.10537 9.47297 46.1626 -31.2163 31.6528 38.8801 ENERGY: 79600 170.9161 526.2907 704.5277 32.0097 -173250.3225 18299.2846 39.4310 0.0000 17173.3233 -136304.5394 211.3529 -153477.8627 -136259.9939 210.4492 147.9043 181.2433 378016.7014 5.7217 5.7045 LDB: ============= START OF LOAD BALANCING ============== 2612.17 LDB: ============== END OF LOAD BALANCING =============== 2612.17 LDB: =============== DONE WITH MIGRATION ================ 2612.17 PRESSURE: 80000 -94.0996 28.9301 -85.6153 73.4305 107.894 -115.832 -82.8508 -196.512 32.0018 GPRESSURE: 80000 -21.7992 65.7723 -129.23 88.9689 90.7749 -57.3965 -61.0851 -196.441 96.6434 PRESSAVG: 80000 -22.7011 16.0982 -19.0823 23.8386 62.9335 -8.44517 -11.4475 -54.4281 -6.30245 GPRESSAVG: 80000 -22.2751 16.8226 -18.7315 23.4328 62.8407 -8.41771 -10.4103 -53.9855 -6.20899 TIMING: 80000 CPU: 2589.5, 0.0320692/step Wall: 2589.5, 0.0320692/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 192.5308 549.5295 699.5406 29.0439 -172964.2796 18172.5734 36.6137 0.0000 17131.9425 -136152.5052 210.8436 -153284.4478 -136110.3108 211.2410 15.2653 55.2064 377982.9194 11.3100 11.4522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES The last position output (seq=80000) takes 0.026 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 217 TCL: Setting parameter langevinpistontemp to 218 TCL: Running for 500 steps PRESSURE: 80000 -90.6643 29.8291 -85.259 74.3292 108.501 -118.266 -82.4949 -198.947 33.3227 GPRESSURE: 80000 -22.2825 65.7535 -129.583 88.9499 90.7966 -56.8089 -61.4385 -195.853 96.679 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 192.5308 549.5295 699.5406 29.0439 -172964.2799 18172.5735 36.6137 0.0000 17131.4169 -136153.0311 210.8372 -153284.4480 -136110.0348 210.8372 17.0531 55.0644 377982.9194 17.0531 55.0644 LDB: ============= START OF LOAD BALANCING ============== 2613.89 LDB: ============== END OF LOAD BALANCING =============== 2613.89 LDB: =============== DONE WITH MIGRATION ================ 2613.89 PRESSURE: 80400 -179.042 -49.3877 59.2748 -27.9718 -589.967 113.17 77.6859 140.319 -198.126 GPRESSURE: 80400 -182.508 -57.8922 -14.4226 -24.8786 -505.739 142.002 143.475 113.882 -156.291 PRESSAVG: 80400 -58.8951 56.8989 -21.5192 55.1418 51.1053 27.5919 -14.4706 19.9303 6.69712 GPRESSAVG: 80400 -59.6347 57.213 -21.135 56.1029 51.3164 27.5933 -15.2555 19.8746 7.54343 TIMING: 80400 CPU: 2602.47, 0.0321052/step Wall: 2602.47, 0.0321052/step, 0.000891812 hours remaining, 178.539062 MB of memory in use. ENERGY: 80400 200.0224 544.0254 704.9685 38.5758 -172508.2068 17814.6118 34.3008 0.0000 17211.3301 -135960.3720 211.8207 -153171.7021 -135911.4977 211.4364 -322.3784 -281.5128 379552.4190 -0.3642 -0.2583 TCL: Setting parameter langevintemp to 218 TCL: Setting parameter langevinpistontemp to 219 TCL: Running for 500 steps PRESSURE: 80800 13.9434 54.0773 260.464 19.2829 -151.044 74.7424 218.129 33.2116 -106.409 GPRESSURE: 80800 -10.9814 8.57124 314.821 40.3459 -56.8866 83.6829 199.414 -35.5492 -79.2284 PRESSAVG: 80800 62.8507 27.5008 41.8205 55.8883 -55.7904 25.0995 47.0917 20.2232 -11.8324 GPRESSAVG: 80800 63.311 27.1343 41.0421 54.4223 -55.8297 25.7197 48.0928 19.6454 -12.2352 ENERGY: 80800 210.5282 579.3686 693.1414 32.6844 -172368.2230 17883.5236 34.3589 0.0000 17311.1522 -135623.4658 213.0492 -152934.6180 -135580.0715 212.5208 -81.1699 -49.0321 378785.4275 -1.5907 -1.5847 TCL: Setting parameter langevintemp to 219 TCL: Setting parameter langevinpistontemp to 220 TCL: Running for 500 steps PRESSURE: 81200 -78.2338 105.863 -67.4197 169.869 -147.637 182.187 -122.606 171.976 -243.928 GPRESSURE: 81200 -31.0769 67.6278 -54.7272 194.275 -107.208 204.829 -89.8772 164.283 -218.502 PRESSAVG: 81200 100.96 40.4536 38.0784 56.807 -127.546 76.8901 9.07597 95.8527 -13.5938 GPRESSAVG: 81200 101.675 40.4236 38.2324 57.0222 -127.739 75.9963 9.39869 96.9538 -13.8969 ENERGY: 81200 185.0234 559.9495 704.2552 30.3543 -171919.5025 17705.5267 32.1790 0.0000 17374.6219 -135327.5925 213.8303 -152702.2143 -135281.8772 213.8256 -156.5996 -118.9289 379037.3078 -13.3932 -13.3202 TCL: Setting parameter langevintemp to 220 TCL: Setting parameter langevinpistontemp to 221 TCL: Running for 500 steps PRESSURE: 81600 -143.324 31.0261 -41.2871 75.4674 -223.066 160.529 -30.3008 134.993 -291.756 GPRESSURE: 81600 -117.028 82.0099 -131.762 47.4511 -218.099 110.7 37.4897 159.147 -231.935 PRESSAVG: 81600 62.4012 31.5535 87.4377 32.1991 -13.7682 -11.9463 64.6793 -26.049 -20.0001 GPRESSAVG: 81600 62.0539 30.2484 88.0922 32.4037 -13.1903 -11.8343 63.3321 -25.3888 -20.416 ENERGY: 81600 195.0242 575.0025 705.6382 34.1423 -171767.4371 17679.7255 33.7342 0.0000 17300.2961 -135243.8741 212.9156 -152544.1701 -135202.7017 214.1495 -219.3819 -189.0208 379909.1065 9.5443 9.4826 LDB: ============= START OF LOAD BALANCING ============== 2676.53 LDB: ============== END OF LOAD BALANCING =============== 2676.53 LDB: =============== DONE WITH MIGRATION ================ 2676.53 PRESSURE: 82000 233.976 -35.1585 -57.4594 59.3274 -139.178 -138.712 -27.0084 -193.391 119.449 GPRESSURE: 82000 268.306 -110.558 4.69899 58.552 -25.3958 -130.062 -31.5466 -223.766 94.4024 PRESSAVG: 82000 -12.6787 -33.0398 8.84244 -3.22006 -58.6269 -9.27234 28.4548 5.79327 67.0262 GPRESSAVG: 82000 -13.667 -33.553 8.13903 -3.48731 -57.8855 -8.1484 29.6776 4.92485 67.3974 TIMING: 82000 CPU: 2654, 0.0320931/step Wall: 2654, 0.0320931/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 82000 184.0922 575.5936 696.6634 34.7453 -171915.4258 17898.4896 32.3213 0.0000 17404.6790 -135088.8414 214.2002 -152493.5204 -135042.1568 214.6231 71.4157 112.4375 378993.3425 -1.4265 -1.3851 TCL: Setting parameter langevintemp to 221 TCL: Setting parameter langevinpistontemp to 222 TCL: Running for 500 steps PRESSURE: 82000 237.377 -36.275 -58.0359 58.2109 -138.565 -135.527 -27.5842 -190.206 124.668 GPRESSURE: 82000 269.191 -110.363 4.72745 58.7469 -26.3327 -130.587 -31.5174 -224.292 94.6994 ENERGY: 82000 184.0922 575.5936 696.6634 34.7453 -171915.4258 17898.4896 32.3213 0.0000 17404.1310 -135089.3894 214.1935 -152493.5204 -135043.9192 214.1935 74.4933 112.5192 378993.3425 74.4933 112.5192 LDB: ============= START OF LOAD BALANCING ============== 2678.18 LDB: ============== END OF LOAD BALANCING =============== 2678.18 LDB: =============== DONE WITH MIGRATION ================ 2678.18 PRESSURE: 82400 -37.3219 -144.985 -42.8106 -119.299 152.952 124.149 -19.2238 104.758 148.625 GPRESSURE: 82400 -42.0471 -81.6004 -103.111 -175.564 219.153 71.3017 -40.0804 78.7409 203.134 PRESSAVG: 82400 -11.2665 -86.666 -10.0844 -32.8747 -47.9763 -25.874 7.86935 -22.4133 50.4452 GPRESSAVG: 82400 -10.8043 -85.9642 -9.9693 -32.4815 -48.1494 -26.7673 7.10088 -22.3503 50.3146 TIMING: 82400 CPU: 2666.91, 0.0321167/step Wall: 2666.91, 0.0321167/step, 0.000892132 hours remaining, 178.539062 MB of memory in use. ENERGY: 82400 202.9955 565.8104 700.2924 30.6695 -171901.0578 17922.0537 34.6951 0.0000 17646.1505 -134798.3906 217.1720 -152444.5411 -134749.1222 215.6800 88.0848 126.7467 378645.5144 -2.9325 -2.8797 TCL: Setting parameter langevintemp to 222 TCL: Setting parameter langevinpistontemp to 223 TCL: Running for 500 steps PRESSURE: 82800 125.425 -55.8967 163.802 -44.2458 120.807 -88.0644 179.804 -45.8426 59.2219 GPRESSURE: 82800 180.491 -97.6014 149.233 -80.5827 131.516 -69.7111 167.074 -77.4057 89.4121 PRESSAVG: 82800 3.08747 -37.9956 -43.9179 -42.9525 -52.1879 -44.9105 -23.5184 -45.4022 57.7359 GPRESSAVG: 82800 3.59195 -38.0511 -44.0606 -43.3792 -52.4832 -43.9218 -23.0449 -45.6105 57.5393 ENERGY: 82800 198.2093 589.8651 689.2825 29.5662 -171686.6813 17965.7556 38.8066 0.0000 17661.9120 -134513.2841 217.3660 -152175.1961 -134467.1789 217.0971 101.8181 133.8063 379673.7862 2.8785 2.8827 TCL: Setting parameter langevintemp to 223 TCL: Setting parameter langevinpistontemp to 224 TCL: Running for 500 steps PRESSURE: 83200 0.680239 -124.679 67.4475 -96.2958 133.129 1.0748 40.3976 -37.5994 42.8795 GPRESSURE: 83200 75.7864 -133.399 116.544 -32.3491 181.089 10.8169 -39.7786 -75.8519 16.0256 PRESSAVG: 83200 -14.5478 -84.9425 -34.1128 -76.5989 40.868 -29.194 -15.3469 -33.3893 -37.0159 GPRESSAVG: 83200 -14.5215 -84.9003 -32.8581 -75.7461 40.9817 -29.5697 -16.4822 -33.566 -36.4575 ENERGY: 83200 184.4625 548.1925 688.4561 31.1820 -171271.2363 17755.9078 32.9675 0.0000 17802.6438 -134227.4241 219.0980 -152030.0679 -134178.1795 218.1630 58.8964 90.9672 380507.7752 -3.5652 -3.3324 TCL: Setting parameter langevintemp to 224 TCL: Setting parameter langevinpistontemp to 225 TCL: Running for 500 steps PRESSURE: 83600 0.654058 -91.3239 77.5608 -89.1696 247.827 -70.5176 77.3399 -75.5349 197.771 GPRESSURE: 83600 29.5344 -145.755 75.1948 17.4258 267.414 -41.4187 133.572 -110.244 263.059 PRESSAVG: 83600 6.25697 -46.4803 26.7912 -49.1584 45.6625 -48.1641 22.9842 -42.4666 -50.3832 GPRESSAVG: 83600 6.55379 -47.3384 25.5517 -49.3431 45.5459 -47.2678 23.4352 -43.0333 -50.0044 ENERGY: 83600 210.6745 585.6910 693.9521 26.3407 -171232.1979 17770.1848 37.0239 0.0000 17859.3429 -134048.9881 219.7958 -151908.3309 -134001.3933 219.2662 148.7506 186.6689 379830.7106 0.5121 0.6984 LDB: ============= START OF LOAD BALANCING ============== 2740.88 LDB: ============== END OF LOAD BALANCING =============== 2740.88 LDB: =============== DONE WITH MIGRATION ================ 2740.88 PRESSURE: 84000 -211.72 -42.7546 -94.176 -85.9981 -113.093 94.2948 -71.0439 128.122 -78.7376 GPRESSURE: 84000 -224.209 11.58 -132.561 -198.505 -16.2311 140.105 -4.91827 113.232 -47.2004 PRESSAVG: 84000 -82.536 -2.21998 -11.7739 -3.37925 -33.3391 -13.8014 14.8706 -4.25183 107.416 GPRESSAVG: 84000 -82.2441 -0.918891 -11.19 -3.50378 -33.4374 -15.239 14.5427 -3.19594 107.27 TIMING: 84000 CPU: 2718.46, 0.0321324/step Wall: 2718.46, 0.0321324/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 196.1968 560.5827 700.5440 37.2702 -170677.8081 17459.6175 35.5044 0.0000 17715.8710 -133972.2215 218.0301 -151688.0925 -133925.3641 219.1291 -134.5169 -95.8803 379812.1381 -2.8198 -2.8038 TCL: Setting parameter langevintemp to 225 TCL: Setting parameter langevinpistontemp to 226 TCL: Running for 500 steps PRESSURE: 84000 -212.92 -42.3035 -93.3918 -85.5466 -111.685 96.413 -70.2601 130.24 -73.6932 GPRESSURE: 84000 -224.091 11.5226 -132.535 -198.563 -17.3586 140.066 -4.89196 113.193 -46.0832 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 196.1968 560.5827 700.5440 37.2702 -170677.8086 17459.6175 35.5044 0.0000 17715.3264 -133972.7667 218.0234 -151688.0931 -133927.4400 218.0234 -132.7662 -95.8443 379812.1381 -132.7662 -95.8443 LDB: ============= START OF LOAD BALANCING ============== 2742.53 LDB: ============== END OF LOAD BALANCING =============== 2742.53 LDB: =============== DONE WITH MIGRATION ================ 2742.53 PRESSURE: 84400 4.88719 73.9861 76.1188 74.1908 32.6125 -30.3491 95.7504 5.25479 99.43 GPRESSURE: 84400 102.175 -8.58857 20.6948 135.983 46.3951 48.0177 70.475 -56.9281 105.186 PRESSAVG: 84400 -28.6001 -24.1977 -16.4821 -54.3084 -17.1165 -73.0138 -24.9428 -49.6873 21.7982 GPRESSAVG: 84400 -28.4051 -25.108 -16.7372 -53.3136 -16.9847 -72.2505 -25.1965 -49.926 21.7382 TIMING: 84400 CPU: 2731.38, 0.0321324/step Wall: 2731.38, 0.0321324/step, 0.000892566 hours remaining, 178.539062 MB of memory in use. ENERGY: 84400 189.4022 572.1489 689.9473 28.6550 -170628.2821 17527.4308 30.6208 0.0000 17944.7375 -133645.3395 220.8467 -151590.0770 -133606.1562 220.2222 45.6432 84.5854 379402.4156 -7.9728 -7.8839 TCL: Setting parameter langevintemp to 226 TCL: Setting parameter langevinpistontemp to 227 TCL: Running for 500 steps PRESSURE: 84800 -11.5373 -71.6149 64.9519 -96.5269 -220.925 67.6218 74.4761 115.695 -134.953 GPRESSURE: 84800 36.7476 -75.1029 68.6261 -73.6711 -237.172 48.1895 86.3827 121.945 -76.07 PRESSAVG: 84800 -15.2751 -73.4085 -0.804553 -86.9773 39.987 -26.7169 12.8805 13.8867 -20.2195 GPRESSAVG: 84800 -15.4441 -74.1614 -1.2621 -86.6836 40.1513 -26.1322 14.3423 13.0926 -20.2838 ENERGY: 84800 186.1113 563.3070 697.6345 31.0720 -170114.2505 17275.7835 32.2311 0.0000 17948.5909 -133379.5202 220.8942 -151328.1111 -133335.5792 220.8325 -122.4720 -92.1647 380205.3749 1.4974 1.4745 TCL: Setting parameter langevintemp to 227 TCL: Setting parameter langevinpistontemp to 228 TCL: Running for 500 steps PRESSURE: 85200 -246.216 3.10258 197.472 95.6588 -325.117 -220.803 150.354 -305.018 26.968 GPRESSURE: 85200 -213.058 45.0902 260.57 178.163 -280.037 -172.568 17.5133 -333.777 52.4361 PRESSAVG: 85200 16.3982 15.154 47.8343 14.291 -60.9712 -64.6988 30.7838 -44.4062 53.238 GPRESSAVG: 85200 15.9062 16.4512 47.9827 13.3048 -60.9561 -66.2397 29.4293 -43.8234 53.6994 ENERGY: 85200 207.0597 554.1229 689.3340 40.2733 -170078.5558 17403.6967 32.7692 0.0000 18023.6643 -133127.6357 221.8181 -151151.3000 -133075.6935 221.8811 -181.4551 -146.8865 380020.5400 2.8883 2.8832 TCL: Setting parameter langevintemp to 228 TCL: Setting parameter langevinpistontemp to 229 TCL: Running for 500 steps PRESSURE: 85600 -158.94 146.464 134.166 141.879 -67.5543 -11.937 119.941 19.2095 -209.684 GPRESSURE: 85600 -60.8039 160.738 99.4611 88.5063 -57.8259 -36.7651 144.978 1.80127 -211.732 PRESSAVG: 85600 -62.9075 1.12091 18.8684 38.4416 20.6062 -20.736 -21.932 -63.442 19.4539 GPRESSAVG: 85600 -62.4238 1.22543 18.793 37.5566 20.5364 -19.596 -22.1943 -62.7336 19.2787 ENERGY: 85600 199.3458 566.9876 697.5529 30.8619 -169688.4732 17224.7091 30.1030 0.0000 18094.2419 -132844.6712 222.6867 -150938.9131 -132793.6400 222.6721 -145.3926 -110.1207 380835.6871 -7.6158 -7.5363 LDB: ============= START OF LOAD BALANCING ============== 2805.23 LDB: ============== END OF LOAD BALANCING =============== 2805.23 LDB: =============== DONE WITH MIGRATION ================ 2805.23 PRESSURE: 86000 189.791 -131.747 -91.3062 -140.392 21.2223 -108.435 -78.7432 -146.323 68.5833 GPRESSURE: 86000 198.539 -84.2338 -88.7375 -189.113 57.1884 -74.7225 -14.7378 -140.75 121.8 PRESSAVG: 86000 -38.0241 67.0075 -3.30974 76.0685 70.9793 3.31548 -6.59891 -12.5324 -32.9707 GPRESSAVG: 86000 -37.8961 65.6465 -3.45933 77.1725 70.7055 1.99248 -5.94469 -12.8102 -32.8317 TIMING: 86000 CPU: 2782.95, 0.0321286/step Wall: 2782.95, 0.0321286/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 86000 198.6696 555.1657 689.6287 31.9445 -169583.7903 17293.1626 36.9824 0.0000 18279.9313 -132498.3054 224.9720 -150778.2368 -132452.9847 224.4139 93.1990 125.8425 380201.9529 -0.0052 -0.0074 TCL: Setting parameter langevintemp to 229 TCL: Setting parameter langevinpistontemp to 230 TCL: Running for 500 steps PRESSURE: 86000 188.33 -131.779 -89.6398 -140.424 22.108 -107.05 -77.0776 -144.938 67.7642 GPRESSURE: 86000 198.469 -84.1026 -88.188 -188.982 56.6898 -74.8611 -14.189 -140.888 121.769 ENERGY: 86000 198.6696 555.1657 689.6287 31.9445 -169583.7900 17293.1626 36.9824 0.0000 18279.3766 -132498.8599 224.9652 -150778.2365 -132452.9136 224.9652 92.7341 125.6425 380201.9529 92.7341 125.6425 LDB: ============= START OF LOAD BALANCING ============== 2806.88 LDB: ============== END OF LOAD BALANCING =============== 2806.88 LDB: =============== DONE WITH MIGRATION ================ 2806.88 PRESSURE: 86400 -26.7866 -223.426 12.4665 -260.586 -190.784 -235.796 -5.76866 -196.126 76.9929 GPRESSURE: 86400 9.9851 -176.334 81.5602 -251.916 -138.576 -240.512 61.8794 -178.125 107.901 PRESSAVG: 86400 23.2809 -25.188 -86.1997 -42.9606 -42.2172 -27.7582 -100.935 -18.2446 -1.4167 GPRESSAVG: 86400 22.9422 -24.397 -86.2897 -43.3796 -42.0695 -26.8994 -99.9684 -18.6284 -1.10058 TIMING: 86400 CPU: 2795.87, 0.0321467/step Wall: 2795.87, 0.0321467/step, 0.000892963 hours remaining, 178.539062 MB of memory in use. ENERGY: 86400 208.5080 586.7463 699.6413 36.3477 -169587.1408 17320.0804 40.2366 0.0000 18298.2989 -132397.2815 225.1980 -150695.5805 -132356.1921 224.6834 -46.8593 -6.8965 380482.8206 -6.7843 -6.7426 TCL: Setting parameter langevintemp to 230 TCL: Setting parameter langevinpistontemp to 231 TCL: Running for 500 steps PRESSURE: 86800 83.4533 185.536 10.0719 227.976 -93.0477 27.5852 112.738 15.2864 219.394 GPRESSURE: 86800 160.851 131.362 104.323 242.795 -86.1935 -11.2058 36.5299 128.852 244.27 PRESSAVG: 86800 -20.5222 -17.9978 29.871 -4.41113 -13.4282 -64.2442 28.3281 -81.7437 27.3504 GPRESSAVG: 86800 -20.1143 -19.1091 29.3927 -4.02251 -13.6118 -64.9907 28.1397 -80.8839 27.2852 ENERGY: 86800 200.6411 573.4048 710.0326 31.5422 -169153.3723 17205.5952 37.6271 0.0000 18328.7202 -132065.8090 225.5724 -150394.5293 -132018.9975 224.9805 69.9333 106.3090 379823.5043 -2.2000 -2.1470 TCL: Setting parameter langevintemp to 231 TCL: Setting parameter langevinpistontemp to 232 TCL: Running for 500 steps PRESSURE: 87200 -192.251 41.0954 59.776 81.9234 -92.4971 -54.8351 52.8157 10.1081 36.2371 GPRESSURE: 87200 -194.117 52.6048 25.6685 143.9 -46.5931 -53.9264 8.01382 31.8374 86.797 PRESSAVG: 87200 -9.51555 -2.23348 -12.3582 22.3971 -6.92176 -83.7333 10.6536 -74.5527 24.0207 GPRESSAVG: 87200 -9.49929 -1.15647 -12.483 21.7845 -6.6419 -83.9213 10.7094 -73.8227 23.8045 ENERGY: 87200 212.5691 542.3127 693.4404 26.9890 -168810.8464 17059.6721 33.5411 0.0000 18327.6082 -131914.7138 225.5588 -150242.3219 -131866.6688 226.1134 -82.8369 -51.3043 380242.3140 2.5278 2.5544 TCL: Setting parameter langevintemp to 232 TCL: Setting parameter langevinpistontemp to 233 TCL: Running for 500 steps PRESSURE: 87600 -115.436 1.53752 198.036 7.31555 -117.879 -54.0892 210.81 -45.8418 37.506 GPRESSURE: 87600 -58.9828 55.5671 126.063 -0.12275 -66.6079 -73.3529 203.358 -39.9711 31.9172 PRESSAVG: 87600 19.0274 -25.2057 73.9723 -19.3877 -49.7951 -47.9148 67.9948 -31.435 26.0556 GPRESSAVG: 87600 18.4406 -26.036 73.9371 -19.7719 -49.8852 -46.9233 68.1325 -32.5977 26.9308 ENERGY: 87600 220.0163 568.8280 700.2721 36.7917 -168678.3982 17042.5483 34.6242 0.0000 18394.9548 -131680.3627 226.3876 -150075.3175 -131635.6951 226.7288 -65.2697 -31.2245 381568.7707 -1.5707 -1.5046 LDB: ============= START OF LOAD BALANCING ============== 2869.62 LDB: ============== END OF LOAD BALANCING =============== 2869.62 LDB: =============== DONE WITH MIGRATION ================ 2869.62 PRESSURE: 88000 154.114 -102.027 -10.1282 -59.163 58.5988 102.961 -11.3997 105.684 103.774 GPRESSURE: 88000 184.489 -123.752 -9.971 -80.7245 145.437 68.9555 11.8345 49.1598 102.575 PRESSAVG: 88000 -13.7454 -38.24 55.9944 -42.785 -9.34179 -14.7502 61.2427 -39.5823 21.9672 GPRESSAVG: 88000 -12.9104 -36.0448 55.8152 -43.4446 -9.57218 -14.7524 62.307 -40.0818 21.6045 TIMING: 88000 CPU: 2847.47, 0.0321422/step Wall: 2847.47, 0.0321422/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88000 179.9972 556.8135 708.2769 39.0409 -168514.7470 17122.3289 32.7246 0.0000 18323.9585 -131551.6064 225.5138 -149875.5649 -131503.9509 227.1504 105.4955 144.1670 381060.9324 -0.3733 -0.2927 TCL: Setting parameter langevintemp to 233 TCL: Setting parameter langevinpistontemp to 234 TCL: Running for 500 steps PRESSURE: 88000 156.378 -103.922 -8.66027 -61.0573 54.0525 105.041 -9.93232 107.764 106.346 GPRESSURE: 88000 185.268 -123.881 -9.79213 -80.8529 145.421 68.9776 12.0129 49.1818 102.312 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88000 179.9972 556.8135 708.2769 39.0409 -168514.7469 17122.3290 32.7246 0.0000 18323.3952 -131552.1695 225.5069 -149875.5648 -131506.3778 225.5069 105.5924 144.3337 381060.9324 105.5924 144.3337 LDB: ============= START OF LOAD BALANCING ============== 2871.27 LDB: ============== END OF LOAD BALANCING =============== 2871.27 LDB: =============== DONE WITH MIGRATION ================ 2871.27 PRESSURE: 88400 -163.992 -15.148 -62.6854 -39.0876 15.4319 135.834 -8.38707 111.677 -187.301 GPRESSURE: 88400 -66.9078 -53.0786 46.0458 -19.3325 21.6445 136.088 -22.08 33.1442 -198.283 PRESSAVG: 88400 -27.7205 -59.3913 11.6571 -61.1602 58.178 -40.148 32.8912 -21.8243 -17.0927 GPRESSAVG: 88400 -29.1303 -62.0621 12.4556 -59.0997 58.1314 -40.0152 31.0628 -21.4692 -15.8329 TIMING: 88400 CPU: 2860.38, 0.0321377/step Wall: 2860.38, 0.0321377/step, 0.000892714 hours remaining, 178.539062 MB of memory in use. ENERGY: 88400 192.0844 604.0191 702.6333 31.7885 -168329.5712 16892.7928 41.0361 0.0000 18647.6845 -131217.5325 229.4980 -149865.2170 -131170.0633 227.7015 -111.9538 -81.1821 380669.5340 4.4549 4.3894 TCL: Setting parameter langevintemp to 234 TCL: Setting parameter langevinpistontemp to 235 TCL: Running for 500 steps PRESSURE: 88800 -235.404 16.3119 -80.4238 -56.4562 84.5394 -43.1569 -28.7427 -22.8234 -199.831 GPRESSURE: 88800 -230.819 88.4507 50.0835 -71.1106 88.093 -102.55 -105.005 33.2084 -113.754 PRESSAVG: 88800 1.2689 -59.1497 -20.9591 -76.9589 44.7823 59.6553 5.91596 43.386 -20.539 GPRESSAVG: 88800 1.92233 -58.1767 -20.5368 -77.809 44.9394 59.1998 5.90635 43.729 -21.4719 ENERGY: 88800 193.4759 592.3607 704.6107 34.7507 -167995.8875 16771.9910 38.4427 0.0000 18649.4013 -131010.8545 229.5191 -149660.2558 -130963.2954 229.3218 -116.8986 -85.4932 381781.0985 8.5041 8.4633 TCL: Setting parameter langevintemp to 235 TCL: Setting parameter langevinpistontemp to 236 TCL: Running for 500 steps PRESSURE: 89200 -233.061 -93.8644 -125.937 -40.3351 -49.0755 -22.4663 -67.1957 -47.3797 -126.461 GPRESSURE: 89200 -180.67 -85.678 -182.562 -78.2036 -30.3449 -184.098 -36.2517 74.5236 -83.4415 PRESSAVG: 89200 -13.5178 -28.3559 -27.2738 -33.8794 66.1811 41.7909 10.1626 23.1481 -56.3691 GPRESSAVG: 89200 -12.9617 -28.8903 -27.9957 -35.1535 65.5162 41.5282 10.7337 23.0899 -55.7592 ENERGY: 89200 179.4506 581.8553 703.0010 29.8964 -167784.4596 16745.5476 35.9935 0.0000 18686.7231 -130821.9920 229.9784 -149508.7151 -130777.4231 230.2540 -136.1991 -98.1520 381969.9846 -1.2353 -1.0682 TCL: Setting parameter langevintemp to 236 TCL: Setting parameter langevinpistontemp to 237 TCL: Running for 500 steps PRESSURE: 89600 -50.6605 8.4881 -212.285 26.5192 156.088 -30.9986 -222.618 4.14577 187.957 GPRESSURE: 89600 -18.6396 -28.2804 -169.717 22.9517 191.525 -34.2654 -278.977 -11.9867 233.924 PRESSAVG: 89600 -45.6652 16.0498 -49.1175 25.7534 37.1736 -56.6229 -65.6777 -46.3653 -11.4268 GPRESSAVG: 89600 -45.9244 16.6876 -49.3187 26.9645 37.908 -56.2383 -66.0018 -46.7611 -11.7014 ENERGY: 89600 199.3194 582.6241 704.2507 36.6508 -168084.2346 17041.4911 37.5181 0.0000 18855.3368 -130627.0437 232.0535 -149482.3805 -130580.0964 230.3664 97.7949 135.6030 381043.6596 -6.6395 -6.5726 LDB: ============= START OF LOAD BALANCING ============== 2934.01 LDB: ============== END OF LOAD BALANCING =============== 2934.01 LDB: =============== DONE WITH MIGRATION ================ 2934.01 PRESSURE: 90000 14.5946 -10.102 -104.097 -85.514 112.46 223.217 -79.2275 179.384 404.875 GPRESSURE: 90000 58.8868 69.6437 -109.044 -52.8382 165.15 211.16 -57.128 184.672 409.86 PRESSAVG: 90000 -58.825 29.2159 -4.47422 10.5501 75.336 51.8553 -22.7401 26.6431 2.5177 GPRESSAVG: 90000 -58.4559 29.5492 -4.46344 10.1774 75.6096 52.0616 -22.4696 26.4067 2.49132 TIMING: 90000 CPU: 2911.98, 0.0321642/step Wall: 2911.98, 0.0321642/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 90000 196.6223 589.6353 702.8532 30.6202 -167775.4480 16978.6879 39.1533 0.0000 18958.5230 -130279.3529 233.3235 -149237.8758 -130234.3675 231.8634 177.3101 211.2988 380823.5048 6.3429 6.5483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES The last position output (seq=90000) takes 0.027 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 237 TCL: Setting parameter langevinpistontemp to 238 TCL: Running for 500 steps PRESSURE: 90000 11.4069 -7.30766 -105.749 -82.7199 110.603 220.57 -80.8786 176.737 398.819 GPRESSURE: 90000 58.2508 68.9601 -108.649 -53.5221 164.796 210.801 -56.7321 184.312 410.33 ENERGY: 90000 196.6223 589.6353 702.8532 30.6202 -167775.4479 16978.6879 39.1533 0.0000 18957.9446 -130279.9311 233.3163 -149237.8758 -130233.5314 233.3163 173.6094 211.1255 380823.5048 173.6094 211.1255 LDB: ============= START OF LOAD BALANCING ============== 2935.73 LDB: ============== END OF LOAD BALANCING =============== 2935.73 LDB: =============== DONE WITH MIGRATION ================ 2935.73 PRESSURE: 90400 1.1498 42.1785 -113.918 15.5913 306.216 199.425 -75.4975 230.322 -44.8113 GPRESSURE: 90400 -56.5814 63.2934 -50.0751 43.9911 369.58 214.918 -202.423 228.965 42.5745 PRESSAVG: 90400 22.9869 -11.5039 -32.8534 5.90617 -38.4122 45.575 -16.073 57.628 14.0701 GPRESSAVG: 90400 22.8352 -13.0552 -31.1054 6.49611 -37.8767 46.1422 -17.4943 56.6736 13.9247 TIMING: 90400 CPU: 2924.97, 0.0321623/step Wall: 2924.97, 0.0321623/step, 0.000893397 hours remaining, 178.539062 MB of memory in use. ENERGY: 90400 178.0840 566.6292 693.9178 30.7900 -167419.9083 16809.2705 38.7967 0.0000 19066.5429 -130035.8772 234.6529 -149102.4201 -129989.8443 232.8210 87.5181 118.5244 382179.1039 -0.4517 -0.3723 TCL: Setting parameter langevintemp to 238 TCL: Setting parameter langevinpistontemp to 239 TCL: Running for 500 steps PRESSURE: 90800 258.491 -58.5945 -13.5779 -67.7308 -40.16 118.276 -56.8724 50.2928 17.8236 GPRESSURE: 90800 289.939 -9.21565 -16.2207 -22.6019 -5.83496 168.804 15.5362 41.8013 61.7828 PRESSAVG: 90800 2.66799 -4.54168 -39.3895 10.984 -50.8573 16.8713 -36.6885 2.43991 48.5811 GPRESSAVG: 90800 3.39246 -3.3719 -41.0872 9.81693 -51.9214 15.9918 -35.5829 2.99267 49.3435 ENERGY: 90800 176.9528 587.0090 706.0912 39.5037 -167098.1662 16690.9308 40.3049 0.0000 19000.7345 -129856.6393 233.8430 -148857.3738 -129806.6387 233.6574 78.7181 115.2955 382098.1337 0.1306 0.2715 TCL: Setting parameter langevintemp to 239 TCL: Setting parameter langevinpistontemp to 240 TCL: Running for 500 steps PRESSURE: 91200 137.232 -25.985 186.953 -103.952 -23.1324 118.558 203.874 79.025 -41.1555 GPRESSURE: 91200 162.521 -19.3918 146.174 -141.592 29.7544 101.689 253.06 132.783 -0.54481 PRESSAVG: 91200 43.4875 13.4899 21.92 15.339 -50.4057 38.6598 15.859 -5.48869 14.8264 GPRESSAVG: 91200 43.2461 13.546 23.8922 15.947 -49.7163 38.515 14.4312 -5.19403 14.8781 ENERGY: 91200 193.8214 574.2629 704.2411 30.3587 -166929.3993 16641.0210 38.3005 0.0000 19073.4192 -129673.9745 234.7375 -148747.3936 -129629.9940 234.6501 24.3146 63.9102 381943.0673 2.6361 2.8026 TCL: Setting parameter langevintemp to 240 TCL: Setting parameter langevinpistontemp to 241 TCL: Running for 500 steps PRESSURE: 91600 -104.854 -84.6869 -129.924 -50.1449 -142.19 34.3154 -77.3845 -3.288 93.1493 GPRESSURE: 91600 -90.0511 -72.4077 -154.649 24.1993 -37.8878 -9.75982 -121.993 2.49822 73.2052 PRESSAVG: 91600 -29.9398 5.71593 6.56336 16.5282 21.6176 -37.1363 14.9264 -28.4828 -11.6246 GPRESSAVG: 91600 -29.4791 5.72721 6.67266 17.0101 21.5178 -36.6173 15.1549 -27.9068 -11.9923 ENERGY: 91600 201.3767 588.8601 694.7114 38.3313 -166557.6880 16443.5925 41.9895 0.0000 19014.5038 -129534.3228 234.0124 -148548.8266 -129484.0073 234.8509 -51.2981 -18.2446 381004.7678 -6.6489 -6.6512 LDB: ============= START OF LOAD BALANCING ============== 2998.49 LDB: ============== END OF LOAD BALANCING =============== 2998.49 LDB: =============== DONE WITH MIGRATION ================ 2998.49 PRESSURE: 92000 28.2686 5.70774 -26.0361 118.624 1.80773 89.7471 -24.2576 97.3362 125.077 GPRESSURE: 92000 118.457 -14.5243 -70.6681 144.7 49.6366 131.735 -43.3412 121.341 102.286 PRESSAVG: 92000 -100.781 21.366 -0.0971743 53.7276 34.0134 7.133 16.8987 14.4171 56.7594 GPRESSAVG: 92000 -100.775 21.6184 -1.36743 52.9088 34.1917 6.25938 16.8298 13.544 56.3473 TIMING: 92000 CPU: 2976.6, 0.0321449/step Wall: 2976.6, 0.0321449/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92000 201.1478 598.9592 685.1142 35.4314 -166740.1696 16591.2749 36.6660 0.0000 19409.9919 -129181.5842 238.8797 -148591.5761 -129127.2286 236.1983 51.7178 90.1264 381372.6334 -3.3360 -3.4121 TCL: Setting parameter langevintemp to 241 TCL: Setting parameter langevinpistontemp to 242 TCL: Running for 500 steps PRESSURE: 92000 32.5498 -1.23379 -26.8557 111.682 4.70241 90.4741 -25.0773 98.063 121.432 GPRESSURE: 92000 118.819 -14.3892 -70.6228 144.835 49.9865 131.658 -43.296 121.264 102.982 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92000 201.1478 598.9592 685.1142 35.4314 -166740.1690 16591.2750 36.6660 0.0000 19409.4122 -129182.1632 238.8726 -148591.5754 -129134.2728 238.8726 52.8948 90.5957 381372.6334 52.8948 90.5957 LDB: ============= START OF LOAD BALANCING ============== 3000.14 LDB: ============== END OF LOAD BALANCING =============== 3000.14 LDB: =============== DONE WITH MIGRATION ================ 3000.14 PRESSURE: 92400 -182.3 63.3882 -25.0361 36.82 -39.1754 -106.497 -130.333 -102.522 110.702 GPRESSURE: 92400 -138.115 152.365 -60.5074 89.5969 -47.0708 -109.831 -115.279 -58.7055 184.706 PRESSAVG: 92400 2.89749 46.6185 -4.9798 46.7264 -50.5193 -3.32185 -17.367 -16.9698 43.9978 GPRESSAVG: 92400 2.63099 46.4828 -4.38363 46.5948 -50.8119 -1.94153 -16.2003 -18.2777 44.421 TIMING: 92400 CPU: 2989.52, 0.0321554/step Wall: 2989.52, 0.0321554/step, 0.000893205 hours remaining, 178.539062 MB of memory in use. ENERGY: 92400 188.3753 576.1757 691.1800 36.3295 -166641.7020 16599.0577 40.0190 0.0000 19361.6644 -129148.9004 238.2849 -148510.5648 -129101.0091 237.4128 -36.9245 -0.1601 381882.6305 -1.2080 -1.2533 TCL: Setting parameter langevintemp to 242 TCL: Setting parameter langevinpistontemp to 243 TCL: Running for 500 steps PRESSURE: 92800 283.347 134.028 -50.4173 125.755 -56.629 -73.706 -68.4214 -88.9169 2.65786 GPRESSURE: 92800 358.694 66.6091 -4.78734 222.898 -14.3034 -58.5493 -38.6289 -130.402 -14.4842 PRESSAVG: 92800 -12.0779 -8.60328 -19.435 -13.4229 -39.9671 -2.54694 -7.30697 19.3941 68.8502 GPRESSAVG: 92800 -11.7014 -7.97657 -20.1503 -13.6146 -39.5999 -3.53642 -6.53838 20.6623 68.3907 ENERGY: 92800 209.1673 598.2058 708.2935 32.4956 -166470.5237 16551.6528 43.8958 0.0000 19328.6459 -128998.1668 237.8786 -148326.8127 -128947.0174 237.6302 76.4588 109.9689 381875.6815 5.6017 5.6965 TCL: Setting parameter langevintemp to 243 TCL: Setting parameter langevinpistontemp to 244 TCL: Running for 500 steps PRESSURE: 93200 11.7412 12.6672 -4.34298 5.68954 -174.686 -104.495 14.2724 -144.555 61.8875 GPRESSURE: 93200 11.4302 -106.794 19.0541 25.5558 -158.217 -63.5707 59.8227 -127.968 154.206 PRESSAVG: 93200 36.0692 38.1976 -9.15261 39.2716 -21.3627 -36.256 -16.0994 -66.8242 12.4085 GPRESSAVG: 93200 35.8389 37.3744 -9.49013 39.1655 -21.239 -36.5576 -16.7727 -66.7863 12.7881 ENERGY: 93200 188.0849 623.5551 701.8906 33.5874 -165802.4745 16142.8634 42.3808 0.0000 19374.0202 -128696.0921 238.4370 -148070.1124 -128645.1327 238.1343 -33.6858 2.4732 381401.7602 9.0383 9.1294 TCL: Setting parameter langevintemp to 244 TCL: Setting parameter langevinpistontemp to 245 TCL: Running for 500 steps PRESSURE: 93600 -49.9504 -2.1145 -30.1748 -27.4016 -142.613 13.8256 -43.4056 -5.98223 -24.9317 GPRESSURE: 93600 9.79182 -71.7016 -58.4852 40.9084 -41.7689 22.8826 -74.8562 103.466 -74.0148 PRESSAVG: 93600 -63.8848 18.6366 -0.0930326 22.0839 23.3996 14.0533 -20.0482 3.80151 51.1756 GPRESSAVG: 93600 -62.7615 18.7004 0.101715 22.2354 23.4764 13.9802 -20.3749 4.16337 50.5941 ENERGY: 93600 195.8870 599.3646 705.8772 41.5675 -165817.1874 16322.0261 39.6691 0.0000 19433.9134 -128478.8827 239.1741 -147912.7960 -128425.4161 238.8492 -72.4984 -35.3306 382616.0768 3.5634 3.7696 LDB: ============= START OF LOAD BALANCING ============== 3062.94 LDB: ============== END OF LOAD BALANCING =============== 3062.94 LDB: =============== DONE WITH MIGRATION ================ 3062.94 PRESSURE: 94000 94.7822 -47.3408 -99.4 -78.0545 -196.165 -15.1253 -14.3927 37.6798 -1.03557 GPRESSURE: 94000 127.897 -76.5434 -83.4119 -13.3237 -130.972 -5.73258 38.5753 118.155 18.6098 PRESSAVG: 94000 -41.3062 3.36656 11.8985 -1.83469 23.4288 39.1077 -2.72526 58.2671 3.32412 GPRESSAVG: 94000 -41.4738 3.3318 12.8331 -0.570605 23.464 39.1338 -2.29941 59.2384 3.86519 TIMING: 94000 CPU: 3041.17, 0.032171/step Wall: 3041.17, 0.032171/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 94000 194.0682 597.0081 705.6022 33.6062 -165495.9277 16306.7512 37.1743 0.0000 19467.4086 -128154.3088 239.5863 -147621.7174 -128110.3155 240.3458 -34.1394 5.1782 383245.2960 -4.8511 -4.7149 TCL: Setting parameter langevintemp to 245 TCL: Setting parameter langevinpistontemp to 246 TCL: Running for 500 steps PRESSURE: 94000 99.7783 -47.2499 -101.495 -77.963 -192.56 -11.6607 -16.4877 41.1445 0.201828 GPRESSURE: 94000 127.514 -76.7245 -84.1838 -13.5043 -131.121 -5.47569 37.8035 118.412 17.6856 ENERGY: 94000 194.0682 597.0081 705.6022 33.6062 -165495.9279 16306.7512 37.1743 0.0000 19466.8014 -128154.9162 239.5789 -147621.7176 -128107.2254 239.5789 -30.8600 4.6927 383245.2960 -30.8600 4.6927 LDB: ============= START OF LOAD BALANCING ============== 3064.59 LDB: ============== END OF LOAD BALANCING =============== 3064.59 LDB: =============== DONE WITH MIGRATION ================ 3064.59 PRESSURE: 94400 -145.857 -52.3791 64.1166 -87.5199 -155.423 -78.1454 43.3068 -66.4373 -187.265 GPRESSURE: 94400 -145.481 -36.5155 106.375 -116.695 -97.4192 -166.498 -2.39823 -69.2805 -122.461 PRESSAVG: 94400 -20.4185 -24.2607 -36.9701 -31.2498 -21.8151 -14.2811 -18.5252 -3.51317 6.86782 GPRESSAVG: 94400 -20.1605 -23.5765 -36.8792 -32.2482 -21.6575 -13.8812 -19.629 -3.87624 6.16784 TIMING: 94400 CPU: 3054.1, 0.0321736/step Wall: 3054.1, 0.0321736/step, 0.000893711 hours remaining, 178.539062 MB of memory in use. ENERGY: 94400 216.2264 590.0166 698.6501 31.2649 -165489.3268 16189.5070 36.2076 0.0000 19513.7413 -128213.7129 240.1566 -147727.4542 -128167.8613 240.7171 -162.8482 -121.7872 383031.4585 -11.7886 -11.8834 TCL: Setting parameter langevintemp to 246 TCL: Setting parameter langevinpistontemp to 247 TCL: Running for 500 steps PRESSURE: 94800 -306.117 -79.3115 105.313 -61.9925 -109.932 7.3008 93.8866 -54.4607 -147.379 GPRESSURE: 94800 -303.114 -96.9371 70.4976 -136.914 -67.3064 -23.7188 111.499 -25.4412 -88.3821 PRESSAVG: 94800 6.67395 -7.7728 -2.0675 -4.73245 -24.7311 4.67287 -8.34917 -4.74074 20.9966 GPRESSAVG: 94800 7.03478 -7.69316 -3.21651 -4.87784 -25.1757 4.75926 -7.27854 -5.20044 21.3785 ENERGY: 94800 209.9842 603.3595 700.8706 34.3474 -165123.7889 15997.5855 41.3081 0.0000 19528.3784 -128007.9552 240.3367 -147536.3336 -127953.2739 240.5671 -187.8092 -152.9340 383779.3206 0.9798 1.0792 TCL: Setting parameter langevintemp to 247 TCL: Setting parameter langevinpistontemp to 248 TCL: Running for 500 steps PRESSURE: 95200 -123.724 45.7993 15.4195 20.3737 -220.754 51.5136 13.9898 79.0558 126.912 GPRESSURE: 95200 -105.598 27.6465 135.582 -2.08954 -205.729 114.451 -53.2242 23.2418 197.626 PRESSAVG: 95200 -36.5498 34.8379 -63.0756 46.1481 -1.48103 -62.9185 -59.3838 -55.8765 35.467 GPRESSAVG: 95200 -37.3689 34.4959 -62.9512 45.6398 -1.42302 -61.6291 -59.998 -57.3499 36.7359 ENERGY: 95200 206.8302 603.5388 706.0059 36.2067 -165215.0919 16234.3264 44.8634 0.0000 19655.9790 -127727.3414 241.9071 -147383.3204 -127674.9283 241.6626 -72.5220 -37.9001 382588.1371 -0.8546 -0.6853 TCL: Setting parameter langevintemp to 248 TCL: Setting parameter langevinpistontemp to 249 TCL: Running for 500 steps PRESSURE: 95600 97.9672 53.3766 -172.214 86.5179 173.54 52.8032 -161.128 35.515 -18.7185 GPRESSURE: 95600 69.6061 96.187 -123.571 63.8601 221.775 5.49408 -183.05 73.645 61.8352 PRESSAVG: 95600 -56.2326 -17.5808 -11.6643 -3.06101 -20.4194 24.3258 -22.1709 -0.653863 58.6413 GPRESSAVG: 95600 -55.5168 -17.7676 -10.7687 -2.66217 -20.4723 23.7584 -21.2478 -0.879732 58.6443 ENERGY: 95600 203.8919 607.8395 699.6215 28.9722 -165254.3675 16332.7363 40.1729 0.0000 19803.0354 -127538.0979 243.7169 -147341.1332 -127487.5517 242.7300 84.2630 117.7388 382389.5187 -6.0036 -5.7816 LDB: ============= START OF LOAD BALANCING ============== 3127.4 LDB: ============== END OF LOAD BALANCING =============== 3127.4 LDB: =============== DONE WITH MIGRATION ================ 3127.4 PRESSURE: 96000 -72.4322 86.8855 -85.7984 91.5657 -6.40131 63.5334 -38.3889 100.012 -169.191 GPRESSURE: 96000 -8.61608 146.907 -118.117 25.8656 -1.07971 -89.4121 14.3064 242.423 -131.367 PRESSAVG: 96000 -36.3661 -18.4716 -3.76604 -8.95423 80.2952 10.6197 1.33699 31.763 -17.129 GPRESSAVG: 96000 -36.595 -18.4398 -4.99676 -9.94656 81.0473 10.5187 1.81663 33.1411 -17.2726 TIMING: 96000 CPU: 3105.77, 0.0321815/step Wall: 3105.77, 0.0321815/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 212.4411 599.7638 699.6832 36.5486 -164683.7096 16064.1369 42.1628 0.0000 19821.5686 -127207.4047 243.9450 -147028.9733 -127160.0797 243.8676 -82.6748 -47.0209 383266.1652 8.9334 9.0599 TCL: Setting parameter langevintemp to 249 TCL: Setting parameter langevinpistontemp to 250 TCL: Running for 500 steps PRESSURE: 96000 -71.8755 85.8163 -86.4895 90.4963 -2.35817 59.373 -39.0801 95.8519 -170.732 GPRESSURE: 96000 -8.87121 147.527 -118.617 26.4851 -1.37671 -89.9466 13.8056 241.889 -132.207 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 212.4411 599.7638 699.6832 36.5486 -164683.7099 16064.1369 42.1628 0.0000 19820.9629 -127208.0106 243.9375 -147028.9735 -127158.0279 243.9375 -81.6551 -47.4851 383266.1652 -81.6551 -47.4851 LDB: ============= START OF LOAD BALANCING ============== 3129.05 LDB: ============== END OF LOAD BALANCING =============== 3129.05 LDB: =============== DONE WITH MIGRATION ================ 3129.05 PRESSURE: 96400 -132.118 47.5657 132.666 -4.93472 -105.925 78.2715 171.225 71.2818 -228.185 GPRESSURE: 96400 -152.234 115.996 101.143 -41.6114 -54.2643 26.1394 150.038 64.8961 -160.993 PRESSAVG: 96400 -2.68294 -65.1938 42.4716 -74.6143 21.2487 12.9745 47.4163 32.8059 4.20559 GPRESSAVG: 96400 -2.56311 -64.9999 42.1566 -73.6486 21.2065 12.8652 47.2226 32.0893 3.86909 TIMING: 96400 CPU: 3118.7, 0.0321887/step Wall: 3118.7, 0.0321887/step, 0.000894131 hours remaining, 178.539062 MB of memory in use. ENERGY: 96400 215.1976 577.8620 719.3748 37.5578 -164551.0275 16014.0303 37.4570 0.0000 19833.9368 -127115.6112 244.0972 -146949.5480 -127065.6461 244.8383 -155.4095 -122.4969 383818.9064 7.5904 7.5042 TCL: Setting parameter langevintemp to 250 TCL: Setting parameter langevinpistontemp to 251 TCL: Running for 500 steps PRESSURE: 96800 -207.323 98.8422 -21.9447 53.021 -207.302 -174.03 -48.9406 -156.807 -71.4259 GPRESSURE: 96800 -122.893 122.994 -25.9255 -7.3339 -241.135 -174.724 -30.451 -112.884 -10.1156 PRESSAVG: 96800 9.74366 -39.1397 40.8732 -66.7579 -43.1764 17.8671 17.8883 8.07945 38.0064 GPRESSAVG: 96800 10.0651 -39.9795 40.7508 -66.3961 -43.9348 20.16 18.3681 6.99467 38.8635 ENERGY: 96800 198.0351 600.2737 701.7007 35.9269 -164434.6035 15980.3771 32.6753 0.0000 20154.4040 -126731.2106 248.0412 -146885.6146 -126680.9645 245.3226 -162.0169 -124.7145 384888.7668 1.5245 1.6646 TCL: Setting parameter langevintemp to 251 TCL: Setting parameter langevinpistontemp to 252 TCL: Running for 500 steps PRESSURE: 97200 -28.3659 166.062 -1.28932 166.879 -287.742 -68.21 -12.3782 -33.5687 -422.93 GPRESSURE: 97200 -14.3386 103.053 27.184 201.44 -243.788 -84.2106 -76.6156 76.803 -366.789 PRESSAVG: 97200 -59.4652 -3.90736 -2.7379 -0.429605 11.8958 -20.5472 -1.29192 -23.6015 38.6024 GPRESSAVG: 97200 -59.2344 -1.82276 -1.07705 -1.74316 12.3509 -21.8873 -1.81249 -24.4054 38.5717 ENERGY: 97200 206.3039 622.4534 706.2562 37.8678 -164194.3389 15791.7421 38.0380 0.0000 20214.2736 -126577.4040 248.7780 -146791.6776 -126524.5084 246.8094 -246.3462 -208.3051 384237.5991 -2.9890 -2.7706 TCL: Setting parameter langevintemp to 252 TCL: Setting parameter langevinpistontemp to 253 TCL: Running for 500 steps PRESSURE: 97600 -22.9133 207.009 12.2686 204.373 -48.3362 132.745 -28.7883 125.259 10.2128 GPRESSURE: 97600 20.6082 101.997 -8.70449 258.47 58.1462 131.959 -3.50709 17.8709 -36.745 PRESSAVG: 97600 5.22296 -21.0162 32.3619 -17.7283 -22.3947 -19.7251 42.9597 3.04528 27.9122 GPRESSAVG: 97600 5.2173 -21.737 31.2889 -17.3972 -22.1492 -19.0686 43.4896 3.5219 27.7644 ENERGY: 97600 211.5970 602.1683 705.2088 42.9630 -164347.3895 16067.2150 41.3579 0.0000 20212.6430 -126464.2366 248.7580 -146676.8795 -126410.1036 247.5523 -20.3455 14.0031 385275.5836 3.5801 3.6109 LDB: ============= START OF LOAD BALANCING ============== 3191.89 LDB: ============== END OF LOAD BALANCING =============== 3191.89 LDB: =============== DONE WITH MIGRATION ================ 3191.89 PRESSURE: 98000 1.15216 -39.6624 85.4842 -51.838 -127.68 -133.462 30.6753 -137.61 -102.731 GPRESSURE: 98000 6.55483 -90.3781 219.48 -10.1439 -66.9629 -197.341 -34.313 -48.0254 -48.3434 PRESSAVG: 98000 28.622 2.46896 37.4019 -14.6213 28.1221 -14.4362 46.429 9.38304 -47.0653 GPRESSAVG: 98000 29.0744 2.94939 37.6011 -14.6352 28.1256 -15.2808 46.0156 11.6275 -47.3765 TIMING: 98000 CPU: 3170.38, 0.0321789/step Wall: 3170.38, 0.0321789/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 98000 220.4691 612.9651 705.1039 31.6023 -164262.3162 16090.4312 35.4117 0.0000 20196.8708 -126369.4620 248.5639 -146566.3328 -126315.3874 247.7050 -76.4198 -36.2505 386452.1218 3.2263 3.2745 TCL: Setting parameter langevintemp to 253 TCL: Setting parameter langevinpistontemp to 254 TCL: Running for 500 steps PRESSURE: 98000 4.40024 -41.2071 83.5824 -53.3828 -124.67 -136.882 28.7732 -141.03 -103.991 GPRESSURE: 98000 7.16535 -90.7017 219.028 -10.4676 -67.4045 -197.474 -34.7656 -48.1585 -47.5825 ENERGY: 98000 220.4691 612.9651 705.1039 31.6023 -164262.3164 16090.4312 35.4117 0.0000 20196.2502 -126370.0828 248.5562 -146566.3330 -126319.2340 248.5562 -74.7537 -35.9406 386452.1218 -74.7537 -35.9406 LDB: ============= START OF LOAD BALANCING ============== 3193.54 LDB: ============== END OF LOAD BALANCING =============== 3193.54 LDB: =============== DONE WITH MIGRATION ================ 3193.54 PRESSURE: 98400 -41.0763 -47.7477 -147.883 -48.2267 -73.7927 -11.7838 -186.73 -128.523 -163.744 GPRESSURE: 98400 -30.8905 -100.981 -207.353 -36.2814 -41.6745 21.9544 -217.107 -135.666 -92.7152 PRESSAVG: 98400 59.0575 -5.58591 44.6216 -17.6958 -46.7195 1.74421 -0.756178 -51.9795 -31.1618 GPRESSAVG: 98400 58.6362 -6.0006 45.0236 -17.7501 -46.113 2.3332 -0.21777 -54.5305 -30.4645 TIMING: 98400 CPU: 3183.32, 0.0321844/step Wall: 3183.32, 0.0321844/step, 0.000894011 hours remaining, 178.539062 MB of memory in use. ENERGY: 98400 213.6700 609.1264 705.4378 31.4915 -163785.5157 15796.1834 37.3346 0.0000 20288.9207 -126103.3512 249.6967 -146392.2719 -126049.5840 248.3423 -92.8710 -55.0934 384888.4025 -6.2746 -5.9804 TCL: Setting parameter langevintemp to 254 TCL: Setting parameter langevinpistontemp to 255 TCL: Running for 500 steps PRESSURE: 98800 327.391 -24.1441 140.48 -24.637 -131.634 79.0108 84.848 66.3545 -62.6834 GPRESSURE: 98800 330.83 24.9869 122.539 10.1285 -41.5021 14.6317 152.659 51.1596 -41.1428 PRESSAVG: 98800 46.8379 47.9735 -27.6658 36.0436 4.04183 -21.843 -63.8855 -34.4889 -34.7082 GPRESSAVG: 98800 46.8015 47.7231 -28.4709 36.4866 3.96833 -21.9009 -63.3288 -33.9628 -34.1949 ENERGY: 98800 197.2213 583.9188 713.1607 28.5603 -163789.9893 15975.0862 40.8877 0.0000 20246.0558 -126005.0986 249.1692 -146251.1544 -125949.8032 248.6552 44.3579 82.7283 384428.5512 5.3905 5.5250 TCL: Setting parameter langevintemp to 255 TCL: Setting parameter langevinpistontemp to 256 TCL: Running for 500 steps PRESSURE: 99200 50.8111 77.4219 54.3578 86.903 154.637 184.262 13.2541 141.834 -12.6919 GPRESSURE: 99200 102.397 -49.3106 107.517 136.573 219.625 179.907 -59.1445 153.462 -17.0161 PRESSAVG: 99200 81.624 -18.0234 2.0312 -17.4213 18.4168 -25.75 -22.5485 -51.6235 -62.4664 GPRESSAVG: 99200 81.4553 -18.0991 2.25277 -18.4983 18.6616 -25.9519 -22.8861 -51.3271 -62.3025 ENERGY: 99200 214.1150 638.0337 695.4972 38.1139 -163646.2766 15939.3567 35.5595 0.0000 20313.9817 -125771.6187 250.0052 -146085.6004 -125718.4301 249.0970 64.2520 101.6687 385116.8216 12.5248 12.6048 TCL: Setting parameter langevintemp to 256 TCL: Setting parameter langevinpistontemp to 257 TCL: Running for 500 steps PRESSURE: 99600 4.72611 14.9109 -104.93 29.0104 -185.684 11.0465 -42.9603 44.7491 -43.6234 GPRESSURE: 99600 116.442 -6.4024 -87.8757 83.7214 -224.206 29.5736 -87.8941 87.6411 3.35738 PRESSAVG: 99600 18.3422 35.1221 -29.9101 35.334 -32.9055 74.8717 -16.2167 81.8527 3.03309 GPRESSAVG: 99600 18.8692 35.4314 -28.7927 36.5722 -32.733 75.2892 -16.3238 82.2651 2.82068 ENERGY: 99600 193.3641 605.1814 716.4716 38.4845 -163017.6742 15553.5418 38.5676 0.0000 20532.0304 -125340.0327 252.6887 -145872.0632 -125289.2854 250.9046 -74.8606 -34.8021 384391.9514 -3.8434 -3.6810 LDB: ============= START OF LOAD BALANCING ============== 3256.39 LDB: ============== END OF LOAD BALANCING =============== 3256.39 LDB: =============== DONE WITH MIGRATION ================ 3256.39 PRESSURE: 100000 62.94 -128.729 145.294 -132.151 134.356 -59.2945 167.648 -115.8 -58.1673 GPRESSURE: 100000 96.0806 -87.6746 75.9962 -100.552 165.905 -10.5503 196.883 -130.853 -18.8866 PRESSAVG: 100000 2.57503 -4.97293 -21.892 -19.2439 10.5138 -31.1033 28.4768 -12.8592 -1.29135 GPRESSAVG: 100000 2.58675 -5.4126 -22.5204 -20.7094 10.4502 -30.7427 28.3217 -13.965 -1.54947 TIMING: 100000 CPU: 3235.02, 0.0322213/step Wall: 3235.02, 0.0322213/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 226.6524 640.0013 709.3465 36.7414 -163334.1484 15890.6931 43.8963 0.0000 20655.0039 -125131.8135 254.2021 -145786.8174 -125082.4918 252.2312 46.3762 81.0331 385309.6304 3.9325 3.8292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES The last position output (seq=100000) takes 0.079 seconds, 178.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 257 TCL: Setting parameter langevinpistontemp to 258 TCL: Running for 500 steps PRESSURE: 100000 63.8445 -124.073 142.056 -127.495 134.752 -57.4744 164.411 -113.98 -65.0451 GPRESSURE: 100000 96.7534 -87.3036 75.8365 -100.181 166.367 -10.7656 196.724 -131.068 -19.7567 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 226.6524 640.0013 709.3465 36.7414 -163334.1487 15890.6930 43.8963 0.0000 20654.3741 -125132.4437 254.1944 -145786.8177 -125084.2195 254.1944 44.5172 81.1213 385309.6304 44.5172 81.1213 LDB: ============= START OF LOAD BALANCING ============== 3258.3 LDB: ============== END OF LOAD BALANCING =============== 3258.3 LDB: =============== DONE WITH MIGRATION ================ 3258.3 PRESSURE: 100400 65.6653 -68.1024 43.4929 -87.425 -108.564 72.9433 4.72977 40.3788 9.18904 GPRESSURE: 100400 83.2444 -6.68004 70.3167 -191.787 -112.752 55.1055 -14.6457 37.481 99.7819 PRESSAVG: 100400 52.4517 17.6189 33.1307 -15.2624 -45.3708 43.763 30.2382 31.6053 10.0297 GPRESSAVG: 100400 52.2851 17.5122 33.2266 -14.7256 -45.0285 42.9444 29.7878 31.8831 9.26485 TIMING: 100400 CPU: 3248.22, 0.0322294/step Wall: 3248.22, 0.0322294/step, 0.00089526 hours remaining, 178.539062 MB of memory in use. ENERGY: 100400 211.2728 625.8634 704.1523 34.9647 -162796.1084 15701.0061 40.8780 0.0000 20431.1888 -125046.7822 251.4476 -145477.9711 -124999.2999 252.9531 -11.2366 23.4248 384921.3458 5.7035 5.5071 TCL: Setting parameter langevintemp to 258 TCL: Setting parameter langevinpistontemp to 259 TCL: Running for 500 steps PRESSURE: 100800 -279.037 100.158 -59.7995 164.767 34.1826 25.4822 -23.1037 19.8271 -228.972 GPRESSURE: 100800 -217.306 79.374 -3.4569 201.562 37.4068 -29.0556 -56.5382 -42.3432 -187.598 PRESSAVG: 100800 -13.8001 16.4568 30.0052 2.81773 32.4273 -61.1256 29.7651 -89.9837 0.428667 GPRESSAVG: 100800 -13.7312 17.1924 29.1139 2.87359 31.8936 -60.6723 30.8119 -89.6247 1.05396 ENERGY: 100800 224.5027 610.6631 720.4548 33.8845 -162437.7353 15383.2181 38.6576 0.0000 20702.6565 -124723.6981 254.7886 -145426.3546 -124668.7919 254.1698 -157.9421 -122.4992 385665.9503 6.3519 6.4055 TCL: Setting parameter langevintemp to 259 TCL: Setting parameter langevinpistontemp to 260 TCL: Running for 500 steps PRESSURE: 101200 -45.6385 95.9743 -179.336 7.82843 -247.313 -12.8428 -126.31 41.7235 -187.485 GPRESSURE: 101200 16.0206 119.711 -182.703 -36.8483 -198.316 -7.55853 -45.188 58.4877 -189.964 PRESSAVG: 101200 25.0387 -14.4813 -9.79771 20.9481 -8.71492 34.6507 -33.6696 26.0397 -38.5298 GPRESSAVG: 101200 24.5655 -14.5891 -7.63172 20.3419 -8.44734 34.6145 -34.105 26.0606 -38.4911 ENERGY: 101200 198.9570 647.8527 706.7970 33.9732 -162040.2231 15357.9252 40.4895 0.0000 20684.6626 -124369.5660 254.5671 -145054.2286 -124315.6078 255.5001 -160.1454 -124.0863 385881.6467 -7.4020 -7.4576 TCL: Setting parameter langevintemp to 260 TCL: Setting parameter langevinpistontemp to 261 TCL: Running for 500 steps PRESSURE: 101600 -152.616 83.025 -53.8169 66.5425 -245.134 19.2674 -25.2961 36.7744 -155.962 GPRESSURE: 101600 -181.315 107.593 -50.2272 53.913 -211.274 5.87757 41.8712 21.218 -52.7582 PRESSAVG: 101600 -30.67 -42.1685 17.8718 -40.593 1.54349 -44.641 30.0577 -41.186 19.9854 GPRESSAVG: 101600 -29.6538 -44.2892 16.4112 -38.2297 0.960487 -45.5551 29.6543 -41.2708 20.1479 ENERGY: 101600 216.8079 613.8564 717.9386 33.6624 -161915.1909 15365.6200 39.0925 0.0000 20657.0805 -124271.1326 254.2277 -144928.2131 -124224.5673 255.7358 -184.5705 -148.4490 386129.4817 -3.0471 -2.8485 LDB: ============= START OF LOAD BALANCING ============== 3321.18 LDB: ============== END OF LOAD BALANCING =============== 3321.18 LDB: =============== DONE WITH MIGRATION ================ 3321.18 LDB: ============= START OF LOAD BALANCING ============== 3322.79 LDB: ============== END OF LOAD BALANCING =============== 3322.79 LDB: =============== DONE WITH MIGRATION ================ 3322.79 PRESSURE: 102000 -187.416 -83.4509 -251.091 -95.3502 -41.3297 41.56 -156.087 22.7149 95.7549 GPRESSURE: 102000 -181.591 -61.7722 -219.562 -91.4514 -37.1082 -30.6003 -168.665 -48.2851 174.86 PRESSAVG: 102000 13.9816 61.8448 -7.58052 53.6157 9.84023 -35.2855 19.7755 -8.88967 49.4968 GPRESSAVG: 102000 13.8283 63.1779 -7.59146 52.6538 9.8876 -34.7029 20.6318 -9.61317 49.9206 TIMING: 102000 CPU: 3299.93, 0.0322087/step Wall: 3299.93, 0.0322087/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 102000 193.8515 660.6660 707.3142 31.9577 -161804.6342 15439.6358 40.4533 0.0000 20751.5959 -123979.1598 255.3909 -144730.7558 -123932.1289 255.8129 -44.3303 -14.6129 385568.1276 24.4395 24.5455 TCL: Setting parameter langevintemp to 261 TCL: Setting parameter langevinpistontemp to 262 TCL: Running for 500 steps PRESSURE: 102000 -187.094 -85.9324 -256.86 -97.8312 -40.0169 43.4967 -161.855 24.6514 90.5455 GPRESSURE: 102000 -181.857 -61.3334 -220.263 -91.012 -37.8501 -30.7706 -169.366 -48.4556 174.522 ENERGY: 102000 193.8515 660.6660 707.3142 31.9577 -161804.6342 15439.6358 40.4533 0.0000 20750.9525 -123979.8032 255.3830 -144730.7557 -123929.8769 255.3830 -45.5217 -15.0616 385568.1276 -45.5217 -15.0616 PRESSURE: 102400 -79.873 -66.8643 -106.103 -166.985 -313.484 70.2565 -155.787 83.1188 19.7484 GPRESSURE: 102400 -62.4434 -97.2475 -113.508 -212.24 -308.404 16.5697 -154.166 125.372 84.0852 PRESSAVG: 102400 1.84842 21.7344 7.73966 2.21389 -14.1197 -38.1651 47.0129 -61.7728 -17.0562 GPRESSAVG: 102400 2.14025 21.0276 6.69869 2.44125 -13.9746 -37.4155 46.8083 -61.2581 -17.3615 TIMING: 102400 CPU: 3312.89, 0.0322285/step Wall: 3312.89, 0.0322285/step, 0.000895236 hours remaining, 178.539062 MB of memory in use. ENERGY: 102400 213.5710 612.6420 727.1740 30.3251 -161498.0073 15297.9212 43.9491 0.0000 20843.9026 -123728.5223 256.5269 -144572.4249 -123676.4808 256.5705 -124.5363 -95.5875 386702.2033 -9.7758 -9.7319 TCL: Setting parameter langevintemp to 262 TCL: Setting parameter langevinpistontemp to 263 TCL: Running for 500 steps PRESSURE: 102800 -69.1042 117.709 -86.4949 109.542 -181.169 -15.8754 -102.664 0.210319 -241.132 GPRESSURE: 102800 -80.6654 201.305 -74.8819 104.603 -118.539 -11.69 -152.835 -29.3529 -176.03 PRESSAVG: 102800 26.888 -41.2231 -23.3373 -18.5205 8.85909 -69.6113 -39.5925 -92.5546 -16.9696 GPRESSAVG: 102800 26.2881 -39.3194 -22.4618 -19.1049 9.83658 -70.7246 -40.129 -91.6051 -17.1545 ENERGY: 102800 198.3682 604.8202 715.9455 32.4805 -161388.1664 15280.1083 35.6429 0.0000 20919.4367 -123601.3640 257.4565 -144520.8007 -123550.9350 257.4162 -163.8019 -125.0782 387436.1524 6.2592 6.3234 TCL: Setting parameter langevintemp to 263 TCL: Setting parameter langevinpistontemp to 264 TCL: Running for 500 steps PRESSURE: 103200 -51.618 -62.495 -61.6299 -127.44 -361.203 83.7679 -94.8969 122.651 -207.909 GPRESSURE: 103200 -22.4143 -70.6126 -71.5249 -153.953 -271.029 90.7299 -105.276 171.53 -225.479 PRESSAVG: 103200 26.0642 29.1165 17.4472 24.1794 17.492 -44.3087 12.1615 -42.9317 -14.4099 GPRESSAVG: 103200 26.9326 28.3007 16.5631 24.5334 16.5786 -44.5857 13.2452 -43.9807 -14.2649 ENERGY: 103200 224.6954 625.0435 720.2724 41.7883 -161252.3872 15083.1598 44.2179 0.0000 20975.4214 -123537.7884 258.1455 -144513.2098 -123486.4815 258.1550 -206.9102 -172.9741 386068.5685 9.7154 9.7488 TCL: Setting parameter langevintemp to 264 TCL: Setting parameter langevinpistontemp to 265 TCL: Running for 500 steps PRESSURE: 103600 -406.485 -11.4442 -159.033 -3.01275 -219.542 -186.481 -129.343 -233.111 245.474 GPRESSURE: 103600 -411.81 -9.27998 -247.73 126.249 -162.849 -173.972 -97.2069 -255.6 304.186 PRESSAVG: 103600 -18.3683 21.1764 9.77334 -0.259951 7.96719 -15.4883 -23.3395 31.7416 20.3546 GPRESSAVG: 103600 -18.7994 21.0547 11.0278 -0.679484 8.38613 -15.4529 -24.3013 33.4402 20.4211 ENERGY: 103600 221.6171 616.4994 720.3174 38.4122 -161313.6185 15207.9399 40.4260 0.0000 21022.9269 -123445.4794 258.7302 -144468.4063 -123392.0956 259.3600 -126.8510 -90.1573 386232.0445 3.3178 3.3359 LDB: ============= START OF LOAD BALANCING ============== 3385.74 LDB: ============== END OF LOAD BALANCING =============== 3385.74 LDB: =============== DONE WITH MIGRATION ================ 3385.74 LDB: ============= START OF LOAD BALANCING ============== 3387.35 LDB: ============== END OF LOAD BALANCING =============== 3387.35 LDB: =============== DONE WITH MIGRATION ================ 3387.35 PRESSURE: 104000 -171.977 28.4359 2.90921 13.8953 147.557 102.059 -34.1388 74.2147 -49.1749 GPRESSURE: 104000 -115.96 40.8345 -33.8403 -12.9314 162.154 75.2419 -60.8866 35.3692 -23.6201 PRESSAVG: 104000 -61.8122 29.4839 15.2215 27.2744 -47.6361 48.2497 0.578851 46.3765 105.492 GPRESSAVG: 104000 -62.5744 30.0983 15.4558 26.6538 -46.7757 48.4596 0.104629 45.7572 105.372 TIMING: 104000 CPU: 3364.62, 0.0322305/step Wall: 3364.62, 0.0322305/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104000 225.4410 623.3374 724.3898 35.2150 -161241.6912 15297.3638 42.4514 0.0000 21094.5218 -123198.9710 259.6113 -144293.4929 -123143.6218 259.5338 -24.5317 7.5244 386457.5685 -1.3189 -1.3262 TCL: Setting parameter langevintemp to 265 TCL: Setting parameter langevinpistontemp to 266 TCL: Running for 500 steps PRESSURE: 104000 -174.292 30.5292 2.6087 15.9887 148.792 106.179 -34.4394 78.3353 -45.756 GPRESSURE: 104000 -114.935 40.3358 -34.504 -13.43 162.89 74.6445 -61.5503 34.7719 -23.305 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104000 225.4410 623.3374 724.3898 35.2150 -161241.6915 15297.3638 42.4514 0.0000 21093.8742 -123199.6189 259.6033 -144293.4931 -123150.2685 259.6033 -23.7523 8.2167 386457.5685 -23.7523 8.2167 PRESSURE: 104400 -292.041 -32.4079 -12.2411 -56.3226 -114.528 168.073 -55.0279 157.145 44.8956 GPRESSURE: 104400 -247.502 -69.5727 -26.7777 -11.9646 -67.6659 169.774 -115.171 134.896 58.1886 PRESSAVG: 104400 -3.7639 19.2778 -15.7026 -14.5369 -92.3689 57.5014 -2.55022 37.1008 99.4291 GPRESSAVG: 104400 -2.47516 18.4414 -16.5964 -13.855 -93.3966 58.6715 -0.647875 35.665 99.0971 TIMING: 104400 CPU: 3377.57, 0.032222/step Wall: 3377.57, 0.032222/step, 0.000895056 hours remaining, 178.539062 MB of memory in use. ENERGY: 104400 208.1571 618.9848 723.0166 38.9582 -161212.5113 15314.5879 43.5232 0.0000 21223.0727 -123042.2108 261.1934 -144265.2835 -122987.4500 260.2031 -120.5577 -85.6598 387616.8273 1.0988 1.0751 TCL: Setting parameter langevintemp to 266 TCL: Setting parameter langevinpistontemp to 267 TCL: Running for 500 steps PRESSURE: 104800 225.425 -226.67 -77.18 -251.484 355.579 104.616 -69.6845 176.916 8.3578 GPRESSURE: 104800 237.506 -238.922 -94.3134 -267.969 416.489 48.299 -2.10541 181.626 20.571 PRESSAVG: 104800 -24.4744 -65.5646 28.9245 -47.757 24.7668 -18.8531 6.07034 -15.9267 10.1207 GPRESSAVG: 104800 -25.0575 -64.76 28.757 -47.6454 25.0445 -19.9178 5.02011 -14.6491 10.6354 ENERGY: 104800 203.1310 615.0785 706.4744 39.9508 -160917.7703 15369.9295 41.9181 0.0000 21244.5277 -122696.7604 261.4574 -143941.2881 -122642.1721 261.2964 196.4539 224.8554 386700.7398 3.4710 3.5408 TCL: Setting parameter langevintemp to 267 TCL: Setting parameter langevinpistontemp to 268 TCL: Running for 500 steps PRESSURE: 105200 -88.1036 20.3683 23.2269 52.47 52.6591 -52.2091 19.3799 -134.347 131.83 GPRESSURE: 105200 -51.1067 109.314 6.88541 28.7583 112.228 -102.906 -4.79946 -35.1314 139.059 PRESSAVG: 105200 -19.6557 -17.707 -70.2711 -6.68158 -24.7311 -25.9429 -93.9898 -10.633 37.8901 GPRESSAVG: 105200 -19.8155 -15.9775 -70.4351 -6.82003 -24.6173 -25.6885 -94.395 -11.3046 38.0773 ENERGY: 105200 236.2653 594.6668 723.5553 35.8663 -160780.1122 15284.4386 41.9119 0.0000 21478.7537 -122384.6543 264.3401 -143863.4080 -122329.1428 262.1293 32.1283 66.7269 388400.8224 -2.1656 -2.1185 TCL: Setting parameter langevintemp to 268 TCL: Setting parameter langevinpistontemp to 269 TCL: Running for 500 steps PRESSURE: 105600 5.61962 -73.146 34.2211 -112.167 -33.0995 -100.689 -1.68253 -92.899 -145.977 GPRESSURE: 105600 -11.4451 -92.157 29.9445 -144.119 40.376 -118.828 -87.9863 -16.4724 -103.697 PRESSAVG: 105600 8.86474 -18.038 3.4695 -31.8406 -3.61216 6.94451 -44.5662 21.5055 -31.3347 GPRESSAVG: 105600 9.60775 -18.9847 4.78587 -32.0875 -4.20359 7.1729 -45.1406 21.8205 -31.2616 ENERGY: 105600 216.8528 626.1657 709.6566 38.8107 -160592.4255 15207.6807 38.6899 0.0000 21478.1806 -122276.3886 264.3330 -143754.5692 -122227.9402 263.4340 -57.8190 -24.9222 388689.5853 -8.6940 -8.6192 LDB: ============= START OF LOAD BALANCING ============== 3450.25 LDB: ============== END OF LOAD BALANCING =============== 3450.25 LDB: =============== DONE WITH MIGRATION ================ 3450.25 LDB: ============= START OF LOAD BALANCING ============== 3451.87 LDB: ============== END OF LOAD BALANCING =============== 3451.87 LDB: =============== DONE WITH MIGRATION ================ 3451.87 PRESSURE: 106000 -1.31641 204.129 209.569 76.2005 -42.6055 -24.8594 122.776 -17.4036 38.1618 GPRESSURE: 106000 26.5793 201.217 210.071 118.196 -1.53712 -9.35023 97.1007 -34.2732 88.6391 PRESSAVG: 106000 55.2799 0.623513 13.9808 -10.9509 -47.8326 -15.3679 -9.69434 10.4221 -26.3598 GPRESSAVG: 106000 54.8434 0.589841 12.3577 -11.2237 -47.6885 -15.5363 -7.96883 10.4257 -26.1299 TIMING: 106000 CPU: 3429.27, 0.0321897/step Wall: 3429.27, 0.0321897/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 106000 193.8114 622.7985 714.0224 38.3387 -160440.2445 15330.3631 45.8471 0.0000 21394.3763 -122100.6872 263.3016 -143495.0635 -122048.3013 263.9553 -1.9201 37.8938 388672.1256 -6.3042 -6.3250 TCL: Setting parameter langevintemp to 269 TCL: Setting parameter langevinpistontemp to 270 TCL: Running for 500 steps PRESSURE: 106000 2.64684 204.26 213.41 76.332 -37.2367 -28.2294 126.617 -20.7737 42.3681 GPRESSURE: 106000 27.3965 201.32 210.532 118.299 -1.6105 -9.791 97.5624 -34.714 88.3155 ENERGY: 106000 193.8114 622.7985 714.0224 38.3387 -160440.2445 15330.3631 45.8471 0.0000 21393.7261 -122101.3373 263.2936 -143495.0634 -122051.0981 263.2936 2.5927 38.0338 388672.1256 2.5927 38.0338 PRESSURE: 106400 -393.779 -206.963 102.538 -126.044 195.963 -64.5272 79.4795 -100.702 9.84949 GPRESSURE: 106400 -290.917 -150.473 98.2656 -72.0768 197.929 -51.0358 132.5 -185.796 14.6105 PRESSAVG: 106400 5.09145 -42.1706 66.7187 -58.9676 12.1194 1.1018 50.8991 -27.4605 30.0321 GPRESSAVG: 106400 5.46445 -41.8549 67.3836 -58.3909 12.086 2.41463 49.8447 -27.955 29.9726 TIMING: 106400 CPU: 3442.21, 0.0322053/step Wall: 3442.21, 0.0322053/step, 0.000894591 hours remaining, 178.539062 MB of memory in use. ENERGY: 106400 229.8754 617.3436 721.8869 33.5616 -160332.9104 15263.9301 42.1664 0.0000 21589.3297 -121834.8167 265.7009 -143424.1464 -121782.5417 264.9912 -62.6556 -26.1259 389261.2910 15.7477 15.8410 TCL: Setting parameter langevintemp to 270 TCL: Setting parameter langevinpistontemp to 271 TCL: Running for 500 steps PRESSURE: 106800 97.9478 49.4322 -21.5074 114.389 236.171 17.9859 8.77979 28.9415 105.405 GPRESSURE: 106800 114.62 61.5471 3.80987 127.706 289.202 7.2963 21.0954 105.116 148.827 PRESSAVG: 106800 -23.6441 11.5434 22.7887 12.9869 35.6702 -22.3761 -10.5138 -43.8312 -0.109651 GPRESSAVG: 106800 -24.0032 11.6028 23.1423 12.7504 36.2623 -23.3547 -9.91792 -43.7692 -0.138261 ENERGY: 106800 259.1960 652.4860 700.7185 35.0978 -160439.1805 15406.7227 44.2676 0.0000 21583.8129 -121756.8790 265.6330 -143340.6920 -121706.5038 265.5857 146.5077 184.2161 387956.4529 3.9722 4.0403 TCL: Setting parameter langevintemp to 271 TCL: Setting parameter langevinpistontemp to 272 TCL: Running for 500 steps PRESSURE: 107200 -46.247 307.531 -52.5993 323.925 -118.619 -89.7735 -45.9735 -96.1115 -52.3329 GPRESSURE: 107200 -36.2708 327.53 -0.867905 331.168 -47.1763 -62.1856 -105.752 -87.0921 -9.27562 PRESSAVG: 107200 -28.3269 55.0457 11.7907 47.5672 -8.61311 -63.8757 1.64996 -44.1064 34.9629 GPRESSAVG: 107200 -28.4426 55.0381 10.9438 47.3991 -9.07354 -63.0346 1.41556 -44.5563 35.1416 ENERGY: 107200 206.1422 665.5055 709.4055 41.1205 -160231.0012 15145.3053 38.1111 0.0000 21836.9733 -121588.4378 268.7487 -143425.4111 -121538.0382 266.6787 -72.3996 -30.9076 388013.3942 -0.6590 -0.7915 TCL: Setting parameter langevintemp to 272 TCL: Setting parameter langevinpistontemp to 273 TCL: Running for 500 steps PRESSURE: 107600 -131.164 -25.6576 20.4791 -4.50858 -179.363 -80.4858 111.105 -78.4853 -86.3777 GPRESSURE: 107600 -111.828 99.8184 20.1343 34.7226 -99.8355 -87.9686 198.689 31.489 -66.9056 PRESSAVG: 107600 5.41457 38.7878 13.351 64.0135 -13.8823 -49.566 29.2326 -65.0816 34.8475 GPRESSAVG: 107600 5.68503 39.4524 13.8117 62.8457 -13.3664 -50.4513 29.8836 -64.3481 33.8598 ENERGY: 107600 209.0488 662.5689 715.0369 33.1117 -159630.2655 14919.1283 46.6440 0.0000 21721.3613 -121323.3656 267.3258 -143044.7269 -121270.9675 267.2063 -132.3016 -92.8564 390844.7947 8.7933 8.7261 LDB: ============= START OF LOAD BALANCING ============== 3514.8 LDB: ============== END OF LOAD BALANCING =============== 3514.8 LDB: =============== DONE WITH MIGRATION ================ 3514.8 LDB: ============= START OF LOAD BALANCING ============== 3516.42 LDB: ============== END OF LOAD BALANCING =============== 3516.42 LDB: =============== DONE WITH MIGRATION ================ 3516.42 PRESSURE: 108000 171.806 -117.95 53.7121 -124.401 174.823 -13.9892 104.024 -58.3076 -23.7885 GPRESSURE: 108000 234.392 -94.0258 46.4256 -118.554 190.915 41.9097 94.9527 -149.776 -7.0378 PRESSAVG: 108000 -32.6299 -30.7479 -19.1866 -38.4973 -26.4827 16.7632 13.164 5.24983 46.1665 GPRESSAVG: 108000 -32.7381 -31.5508 -19.8032 -36.8325 -27.0722 17.4503 13.7669 3.93478 47.1427 TIMING: 108000 CPU: 3493.95, 0.0322299/step Wall: 3493.95, 0.0322299/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 216.4624 624.4126 703.4781 41.9740 -159825.8856 15287.0988 43.2817 0.0000 21866.7257 -121042.4523 269.1148 -142909.1780 -120994.5360 268.3895 107.6136 139.4230 390336.0676 -4.3154 -4.2225 TCL: Setting parameter langevintemp to 273 TCL: Setting parameter langevinpistontemp to 274 TCL: Running for 500 steps PRESSURE: 108000 163.552 -114.31 53.8333 -120.762 169.604 -12.9113 104.145 -57.2297 -24.9663 GPRESSURE: 108000 232.746 -93.8783 46.3863 -118.408 189.568 41.1094 94.9129 -150.576 -7.09801 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 216.4624 624.4126 703.4781 41.9740 -159825.8863 15287.0988 43.2817 0.0000 21866.0599 -121043.1188 269.1067 -142909.1787 -120987.9932 269.1067 102.7298 138.4053 390336.0676 102.7298 138.4053 PRESSURE: 108400 162.499 -94.2426 132.69 -95.4783 -330.252 -74.9797 163.834 -19.461 -62.7604 GPRESSURE: 108400 165.96 -74.3129 91.6482 -287.308 -245.358 3.28648 203.42 -53.7699 -47.6666 PRESSAVG: 108400 -16.7452 -9.36337 62.0202 -0.93896 1.23768 99.3366 56.7033 107.619 25.5932 GPRESSAVG: 108400 -17.2419 -8.28493 63.3538 -2.1235 2.33712 99.68 55.1295 109.434 25.2817 TIMING: 108400 CPU: 3506.9, 0.0322242/step Wall: 3506.9, 0.0322242/step, 0.000895117 hours remaining, 178.539062 MB of memory in use. ENERGY: 108400 206.0232 614.6753 721.4338 41.3155 -159539.6919 15020.5745 47.0470 0.0000 21918.3336 -120970.2890 269.7500 -142888.6226 -120918.1457 268.9409 -76.8377 -42.3549 389311.0709 3.3619 3.4590 TCL: Setting parameter langevintemp to 274 TCL: Setting parameter langevinpistontemp to 275 TCL: Running for 500 steps PRESSURE: 108800 -15.1044 140.286 36.5551 139.273 9.22472 52.0964 10.458 35.3968 -69.6093 GPRESSURE: 108800 -19.2087 221.025 26.5117 85.6755 65.5621 20.5994 -42.4828 1.48025 3.83927 PRESSAVG: 108800 8.67485 9.96379 26.9909 35.4637 -10.0384 47.8307 66.1478 60.6216 30.9051 GPRESSAVG: 108800 9.30365 10.0346 26.7604 35.9392 -10.2865 47.7975 66.6328 59.7351 31.3742 ENERGY: 108800 239.2607 643.9832 714.0216 34.6247 -159339.1539 15029.1314 49.0666 0.0000 21810.3919 -120818.6737 268.4215 -142629.0656 -120765.7041 268.6818 -25.1630 16.7309 390278.4624 9.8472 10.1304 TCL: Setting parameter langevintemp to 275 TCL: Setting parameter langevinpistontemp to 276 TCL: Running for 500 steps PRESSURE: 109200 -207.65 6.51637 89.559 7.87105 -50.7772 48.8169 91.1945 153.24 -89.5198 GPRESSURE: 109200 -163.879 -50.3507 111.156 21.0039 44.7783 36.5238 152.468 236.435 -124.945 PRESSAVG: 109200 34.2917 18.7176 -34.0524 3.65021 37.257 -35.9119 -46.9552 -28.2248 -72.6595 GPRESSAVG: 109200 34.2115 18.393 -34.7692 2.79338 36.5015 -36.5699 -46.6269 -27.2056 -71.9545 ENERGY: 109200 210.5390 659.5583 708.5712 36.4209 -158706.6093 14791.9362 40.8367 0.0000 21813.3825 -120445.3646 268.4583 -142258.7471 -120389.5958 269.7461 -115.9822 -81.3485 390338.1314 -0.3703 -0.4138 TCL: Setting parameter langevintemp to 276 TCL: Setting parameter langevinpistontemp to 277 TCL: Running for 500 steps PRESSURE: 109600 96.0853 67.7692 35.1891 85.1772 -53.9615 41.1838 3.46649 59.8292 119.108 GPRESSURE: 109600 126.044 111.583 61.6784 53.2919 1.2706 48.2246 -80.8716 8.0329 140.959 PRESSAVG: 109600 -6.64539 -2.96197 18.8143 -31.0488 -22.8435 8.37898 -23.5154 14.9365 29.7929 GPRESSAVG: 109600 -6.2457 -3.62303 19.6627 -30.0209 -23.8324 6.91725 -24.1025 14.8164 30.2558 ENERGY: 109600 229.4683 652.8724 706.1362 35.2893 -158810.4992 14909.9434 45.9594 0.0000 22169.2810 -120061.5491 272.8384 -142230.8301 -120012.9427 271.3933 53.7440 89.4246 389715.5024 0.1014 0.0592 LDB: ============= START OF LOAD BALANCING ============== 3579.38 LDB: ============== END OF LOAD BALANCING =============== 3579.38 LDB: =============== DONE WITH MIGRATION ================ 3579.38 LDB: ============= START OF LOAD BALANCING ============== 3580.99 LDB: ============== END OF LOAD BALANCING =============== 3580.99 LDB: =============== DONE WITH MIGRATION ================ 3580.99 PRESSURE: 110000 255.79 65.8194 -168.54 94.5418 128.194 171.901 -209.155 103.205 153.343 GPRESSURE: 110000 223.654 30.2867 -158.946 17.0389 212.761 108.18 -278.149 129.146 210.391 PRESSAVG: 110000 57.0289 -4.33656 46.1236 21.5623 -54.2327 51.5942 26.3095 36.8175 -36.0903 GPRESSAVG: 110000 57.5018 -4.64805 45.1585 20.8496 -53.577 54.607 26.9714 35.4547 -37.3651 TIMING: 110000 CPU: 3558.65, 0.0322365/step Wall: 3558.65, 0.0322365/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 110000 209.1224 641.0069 715.5831 41.6134 -158667.6142 14975.0066 40.7021 0.0000 22135.2900 -119909.2896 272.4201 -142044.5797 -119855.7865 272.4906 179.1091 215.6021 389320.7367 -11.0980 -11.1467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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 TCL: Setting parameter langevintemp to 277 TCL: Setting parameter langevinpistontemp to 278 TCL: Running for 500 steps PRESSURE: 110000 253.591 67.308 -169.175 96.0305 130.877 169.237 -209.79 100.54 152.612 GPRESSURE: 110000 223.712 30.4063 -158.961 17.1585 212.381 107.137 -278.163 128.103 210.606 ENERGY: 110000 209.1224 641.0069 715.5831 41.6134 -158667.6146 14975.0066 40.7021 0.0000 22134.6172 -119909.9629 272.4118 -142044.5802 -119856.4621 272.4118 179.0269 215.5664 389320.7367 179.0269 215.5664 PRESSURE: 110400 -153.126 -24.4981 -179.696 -78.8719 -189.506 -17.1756 -171.462 -58.062 -117.042 GPRESSURE: 110400 -99.7255 -4.78405 -199.144 -153.452 -157.928 -45.3735 -141.8 24.5777 -100.782 PRESSAVG: 110400 -19.6048 40.3634 30.6918 -7.50322 -37.265 8.54712 -11.4421 -10.3908 67.3784 GPRESSAVG: 110400 -20.652 40.9993 31.2292 -6.83256 -37.209 6.20631 -10.4521 -8.31307 68.1996 TIMING: 110400 CPU: 3571.97, 0.0322444/step Wall: 3571.97, 0.0322444/step, 0.000895678 hours remaining, 178.539062 MB of memory in use. ENERGY: 110400 235.3632 653.3988 707.1764 37.9205 -158200.0460 14636.0277 50.1205 0.0000 22159.7234 -119720.3156 272.7208 -141880.0389 -119668.4175 273.2239 -153.2245 -119.4785 390872.8658 3.5029 3.4462 TCL: Setting parameter langevintemp to 278 TCL: Setting parameter langevinpistontemp to 279 TCL: Running for 500 steps PRESSURE: 110800 -220.011 -104.293 -146.807 -116.531 -23.4161 1.70378 -136.632 28.5641 -64.0903 GPRESSURE: 110800 -158.634 -70.0091 -211.104 -26.7824 -38.7525 -20.5317 -66.4005 -9.37328 -3.91773 PRESSAVG: 110800 -44.5294 43.2605 -33.966 12.9374 76.3041 0.472082 -73.5836 -15.1711 -39.1121 GPRESSAVG: 110800 -43.7372 43.0348 -33.6617 12.669 76.4131 1.27667 -75.2357 -15.924 -39.8848 ENERGY: 110800 222.7830 652.6823 705.5665 35.2128 -158426.3825 14774.1601 46.8954 0.0000 22131.9564 -119857.1259 272.3791 -141989.0823 -119803.4306 272.3070 -102.5059 -67.1013 390922.2809 -2.4458 -2.4030 TCL: Setting parameter langevintemp to 279 TCL: Setting parameter langevinpistontemp to 280 TCL: Running for 500 steps PRESSURE: 111200 -250.239 -137.68 28.6068 -182.561 48.3072 26.5359 41.4836 31.0928 -56.2766 GPRESSURE: 111200 -229.142 -206.768 51.9939 -118.075 94.9547 119.61 -18.5867 -114.286 -27.311 PRESSAVG: 111200 -54.4796 42.6189 -10.5295 41.5316 31.3889 -31.736 -7.98652 -40.3567 23.803 GPRESSAVG: 111200 -55.2619 43.7152 -10.6797 41.658 32.399 -30.7035 -7.18317 -40.8861 23.7559 ENERGY: 111200 214.4210 627.6419 711.0947 32.8340 -158334.1131 14802.4302 47.7003 0.0000 22229.7305 -119668.2606 273.5824 -141897.9911 -119606.8007 273.2283 -86.0693 -53.8329 391605.1575 0.2374 0.2977 TCL: Setting parameter langevintemp to 280 TCL: Setting parameter langevinpistontemp to 281 TCL: Running for 500 steps PRESSURE: 111600 -340.714 101.351 -84.4682 85.48 -258.873 -114.583 -109.772 -170.101 -188.66 GPRESSURE: 111600 -291.212 130.268 -68.1783 64.0928 -204.109 -213.431 -36.1659 -146.567 -170.702 PRESSAVG: 111600 -10.2258 27.7956 -22.0239 18.6573 -6.05441 -13.6086 -11.3647 -27.0681 6.8442 GPRESSAVG: 111600 -9.83619 27.4197 -22.2135 18.4538 -6.98248 -12.9714 -10.1072 -28.1568 7.24794 ENERGY: 111600 202.2683 666.8694 707.9817 28.9599 -157886.7258 14523.6121 44.2320 0.0000 22305.2179 -119407.5846 274.5114 -141712.8025 -119352.5211 274.1929 -262.7488 -222.0079 392370.7095 -3.1454 -3.1902 LDB: ============= START OF LOAD BALANCING ============== 3644.31 LDB: ============== END OF LOAD BALANCING =============== 3644.31 LDB: =============== DONE WITH MIGRATION ================ 3644.31 LDB: ============= START OF LOAD BALANCING ============== 3645.93 LDB: ============== END OF LOAD BALANCING =============== 3645.93 LDB: =============== DONE WITH MIGRATION ================ 3645.93 PRESSURE: 112000 133.714 68.6962 13.8217 51.5158 258.121 -142.442 54.8667 -160.864 86.5535 GPRESSURE: 112000 61.0178 172.471 -16.7566 -86.3427 328.101 -135.843 -1.80213 -78.2221 195.139 PRESSAVG: 112000 -4.51244 -23.1647 -12.5064 -29.4276 52.3094 -31.0883 -5.48032 -5.88579 -36.6637 GPRESSAVG: 112000 -4.81491 -23.6725 -12.5024 -29.347 52.5702 -31.4631 -6.66468 -4.88388 -36.782 TIMING: 112000 CPU: 3623.71, 0.0322426/step Wall: 3623.71, 0.0322426/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 201.3843 657.2548 713.5450 41.3655 -158146.6294 14882.4639 42.7700 0.0000 22373.0444 -119234.8015 275.3461 -141607.8458 -119182.3908 275.5498 159.4629 194.7526 391119.3470 3.7111 3.6578 TCL: Setting parameter langevintemp to 281 TCL: Setting parameter langevinpistontemp to 282 TCL: Running for 500 steps PRESSURE: 112000 131.18 69.5224 8.43395 52.3422 262.003 -143.317 49.479 -161.74 86.5604 GPRESSURE: 112000 60.7005 171.476 -17.2165 -87.3375 328.103 -134.709 -2.26193 -77.0882 194.325 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 201.3843 657.2548 713.5450 41.3655 -158146.6291 14882.4639 42.7700 0.0000 22372.3763 -119235.4693 275.3379 -141607.8456 -119180.2558 275.3379 159.9147 194.3760 391119.3470 159.9147 194.3760 PRESSURE: 112400 -144.376 -133.264 -135.79 -205.642 89.8607 -50.1673 -102.886 26.5819 50.6323 GPRESSURE: 112400 -61.8883 -156.166 -163.587 -236.808 169.776 -0.93014 -120.117 74.8644 2.08393 PRESSAVG: 112400 -3.97609 -6.768 12.3124 -45.2385 9.22135 -40.9734 3.27061 -55.9193 -14.1208 GPRESSAVG: 112400 -4.32646 -6.63227 12.9655 -44.5653 9.37605 -40.5657 2.72965 -55.6182 -13.5219 TIMING: 112400 CPU: 3636.67, 0.0322244/step Wall: 3636.67, 0.0322244/step, 0.000895124 hours remaining, 178.539062 MB of memory in use. ENERGY: 112400 236.4748 676.3273 716.8926 44.3523 -157851.7364 14750.3707 46.2223 0.0000 22540.9847 -118840.1118 277.4130 -141381.0964 -118782.0572 275.9748 -1.2944 36.6572 393243.3109 -2.9585 -2.8241 TCL: Setting parameter langevintemp to 282 TCL: Setting parameter langevinpistontemp to 283 TCL: Running for 500 steps PRESSURE: 112800 20.4228 212.281 51.7929 195.077 4.61145 -86.6263 13.3181 -77.2554 69.0147 GPRESSURE: 112800 68.1867 140.139 87.0455 144.391 -3.96436 -36.0908 -33.2272 -138.852 135.803 PRESSAVG: 112800 -40.7657 14.5602 -3.59304 16.1351 61.5011 7.70745 -8.9405 8.13699 8.89584 GPRESSAVG: 112800 -39.6573 14.3811 -4.29292 15.3425 62.165 7.21959 -8.14527 9.52104 7.92884 ENERGY: 112800 212.6495 666.7525 719.5867 34.5163 -157520.1267 14623.3018 43.5280 0.0000 22550.1234 -118669.6686 277.5255 -141219.7919 -118611.7591 277.4508 31.3497 66.6751 391049.9635 9.8771 10.1455 TCL: Setting parameter langevintemp to 283 TCL: Setting parameter langevinpistontemp to 284 TCL: Running for 500 steps PRESSURE: 113200 -236.174 115.275 -167.13 62.5313 5.2406 123.086 -181.367 146.74 -463.621 GPRESSURE: 113200 -185.79 112.976 -171.025 60.0805 57.1558 175.64 -234.265 69.4463 -454.971 PRESSAVG: 113200 -48.3036 94.1691 -4.335 49.6496 -19.2959 -22.8352 -14.5596 -54.9956 56.5356 GPRESSAVG: 113200 -48.0581 93.8122 -3.58345 50.038 -19.4349 -22.1953 -14.8216 -56.1306 56.7136 ENERGY: 113200 225.5375 623.8006 719.9249 29.4139 -156763.2195 14139.4305 56.2294 0.0000 22574.7998 -118394.0829 277.8291 -140968.8827 -118338.4019 277.6117 -231.5180 -194.5349 392771.6827 -3.6880 -3.5932 TCL: Setting parameter langevintemp to 284 TCL: Setting parameter langevinpistontemp to 285 TCL: Running for 500 steps PRESSURE: 113600 -96.2952 -49.09 186.148 -15.6261 225.738 45.1665 204.857 57.4415 192.513 GPRESSURE: 113600 -36.4998 -102.714 107.975 -63.5742 264.355 74.6204 99.6557 39.1127 198.551 PRESSAVG: 113600 -33.1241 4.44824 42.9028 19.0506 25.0634 21.3355 39.878 73.0028 -6.35086 GPRESSAVG: 113600 -33.5251 5.07528 42.1028 19.3056 25.2906 21.529 39.3049 71.9244 -5.87808 ENERGY: 113600 228.5784 646.1125 715.1345 34.5537 -157069.8215 14553.9088 39.4708 0.0000 22744.3756 -118107.6873 279.9161 -140852.0628 -118053.6279 279.5096 107.3185 142.1354 391188.6901 -4.8038 -4.7042 LDB: ============= START OF LOAD BALANCING ============== 3708.87 LDB: ============== END OF LOAD BALANCING =============== 3708.87 LDB: =============== DONE WITH MIGRATION ================ 3708.87 LDB: ============= START OF LOAD BALANCING ============== 3710.48 LDB: ============== END OF LOAD BALANCING =============== 3710.48 LDB: =============== DONE WITH MIGRATION ================ 3710.48 PRESSURE: 114000 1.15489 36.7017 276.094 6.77295 -62.9498 -24.1112 266.996 81.8508 -129.077 GPRESSURE: 114000 15.9415 4.37818 418.017 5.91122 54.5047 -29.3486 138.422 42.4166 -142.913 PRESSAVG: 114000 -43.6769 13.8909 14.3152 16.2781 -1.88044 64.534 -0.655208 63.7179 -12.0193 GPRESSAVG: 114000 -43.9239 13.7452 15.2679 14.6561 -1.36332 63.4415 -0.198874 66.332 -12.2502 TIMING: 114000 CPU: 3688.4, 0.0322288/step Wall: 3688.4, 0.0322288/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 114000 208.2086 683.9153 718.6166 39.0203 -156798.2116 14332.3335 52.1727 0.0000 22778.3578 -117985.5868 280.3343 -140763.9446 -117927.4212 280.1899 -63.6241 -24.1555 391692.6285 -19.1922 -19.1791 TCL: Setting parameter langevintemp to 285 TCL: Setting parameter langevinpistontemp to 286 TCL: Running for 500 steps PRESSURE: 114000 -2.4296 37.1508 278.001 7.22132 -59.7414 -24.0318 268.903 81.9304 -130.247 GPRESSURE: 114000 15.9311 4.94576 417.947 6.47816 55.9834 -29.3989 138.351 42.3665 -142.564 ENERGY: 114000 208.2086 683.9153 718.6166 39.0203 -156798.2121 14332.3334 52.1727 0.0000 22777.6661 -117986.2790 280.3258 -140763.9451 -117932.3020 280.3258 -64.1393 -23.5499 391692.6285 -64.1393 -23.5499 PRESSURE: 114400 -73.3655 171.301 236.753 133.735 -123.535 -30.0042 128.637 -68.7781 44.458 GPRESSURE: 114400 -0.389686 193.372 294.005 105.328 -129.874 -23.087 125.799 -18.0173 73.9551 PRESSAVG: 114400 -5.02016 50.2877 39.4001 14.6817 -34.9224 -21.5547 9.72163 -23.8213 35.8934 GPRESSAVG: 114400 -5.26154 50.7296 38.2129 16.3017 -35.4618 -22.2822 9.3724 -24.6011 36.8766 TIMING: 114400 CPU: 3701.35, 0.0322241/step Wall: 3701.35, 0.0322241/step, 0.000895113 hours remaining, 178.539062 MB of memory in use. ENERGY: 114400 227.2990 638.3122 710.6337 40.3689 -156799.7168 14450.3948 46.3824 0.0000 22900.1318 -117786.1940 281.8330 -140686.3258 -117732.7950 280.2868 -50.8141 -18.7697 392952.8740 -1.3497 -1.2822 TCL: Setting parameter langevintemp to 286 TCL: Setting parameter langevinpistontemp to 287 TCL: Running for 500 steps PRESSURE: 114800 355.791 42.6575 45.4942 5.8972 128.63 40.0139 76.016 48.706 170.951 GPRESSURE: 114800 435.293 95.4032 131.743 20.7608 135.145 116.5 -39.5487 -42.2891 188.328 PRESSAVG: 114800 -2.02412 -7.15897 7.12327 -13.7468 -26.9516 11.8987 16.0749 6.53908 40.7387 GPRESSAVG: 114800 -0.173139 -6.98971 8.28641 -15.6051 -26.7623 12.643 15.4538 6.15536 39.5191 ENERGY: 114800 221.6852 671.4858 714.1909 37.4744 -156873.8300 14759.4937 41.0867 0.0000 22947.5195 -117480.8937 282.4162 -140428.4132 -117433.0166 282.2469 218.4572 252.9218 392595.4307 3.9210 4.1946 TCL: Setting parameter langevintemp to 287 TCL: Setting parameter langevinpistontemp to 288 TCL: Running for 500 steps PRESSURE: 115200 105.318 -42.1433 -45.1771 -26.8955 133.445 35.0384 -26.9795 9.37563 119.072 GPRESSURE: 115200 137.071 -47.6088 -6.38877 37.6563 130.467 26.0061 -47.3099 -133.32 189.212 PRESSAVG: 115200 22.9861 23.64 -29.9683 15.9896 -11.5943 9.83412 -19.3693 -6.78628 35.2034 GPRESSAVG: 115200 22.1135 24.0975 -29.0104 17.644 -11.4188 9.67595 -18.9313 -7.31125 36.2067 ENERGY: 115200 200.2040 674.2282 726.2233 40.8737 -156689.1246 14540.9377 41.7414 0.0000 22952.0097 -117512.9066 282.4715 -140464.9163 -117451.4173 282.5916 119.2782 152.2497 393795.7571 15.5318 15.6338 TCL: Setting parameter langevintemp to 288 TCL: Setting parameter langevinpistontemp to 289 TCL: Running for 500 steps PRESSURE: 115600 378.256 188.347 -23.6571 249.811 -229.872 -113.631 12.2913 -90.2409 -78.1053 GPRESSURE: 115600 421.693 163.088 -130.025 199.818 -192.173 -93.659 -16.6059 -50.6794 -63.0269 PRESSAVG: 115600 43.792 51.9335 -19.5109 87.5515 -6.34267 -24.2186 -3.69558 -26.4837 26.0919 GPRESSAVG: 115600 42.6983 52.1305 -21.2438 86.222 -6.14311 -24.2159 -3.40526 -25.8105 26.6288 ENERGY: 115600 227.0410 657.5521 729.9718 40.1459 -156575.5458 14480.5873 48.3347 0.0000 23069.5012 -117322.4117 283.9175 -140391.9129 -117261.9654 282.9814 23.4264 55.4977 393349.2622 21.1804 21.0613 LDB: ============= START OF LOAD BALANCING ============== 3773.46 LDB: ============== END OF LOAD BALANCING =============== 3773.46 LDB: =============== DONE WITH MIGRATION ================ 3773.46 LDB: ============= START OF LOAD BALANCING ============== 3775.08 LDB: ============== END OF LOAD BALANCING =============== 3775.08 LDB: =============== DONE WITH MIGRATION ================ 3775.08 PRESSURE: 116000 -98.6648 -188.688 -3.8137 -211.814 -132.454 62.9598 -29.2656 129.019 -191.119 GPRESSURE: 116000 -18.591 -257.909 -13.7411 -91.5306 -68.6599 45.6302 -28.5618 224.598 -205.789 PRESSAVG: 116000 51.112 0.204349 -29.8755 24.5528 -33.9156 -36.2667 -19.8067 -29.9003 -4.04633 GPRESSAVG: 116000 52.2191 -0.483634 -29.7658 25.0537 -33.8666 -37.004 -19.3251 -30.5292 -4.97237 TIMING: 116000 CPU: 3753.13, 0.0322734/step Wall: 3753.13, 0.0322734/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116000 240.7777 661.6360 721.8539 46.1639 -156279.1784 14241.7539 47.7518 0.0000 23023.1406 -117296.1005 283.3469 -140319.2411 -117239.0395 283.2352 -140.7459 -97.6800 393546.5773 4.3834 4.4600 TCL: Setting parameter langevintemp to 289 TCL: Setting parameter langevinpistontemp to 290 TCL: Running for 500 steps PRESSURE: 116000 -96.6664 -189.356 -6.4523 -212.482 -122.002 67.7435 -31.9041 133.802 -188.259 GPRESSURE: 116000 -19.0353 -258.163 -14.9919 -91.7836 -67.9824 45.7873 -29.8126 224.755 -205.457 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116000 240.7777 661.6360 721.8539 46.1639 -156279.1790 14241.7540 47.7518 0.0000 23022.4367 -117296.8050 283.3382 -140319.2417 -117241.3243 283.3382 -135.6426 -97.4916 393546.5773 -135.6426 -97.4916 PRESSURE: 116400 -379.243 -66.6653 -269.956 -83.053 -106.931 -47.0561 -241.793 -26.0627 53.7441 GPRESSURE: 116400 -358.404 -5.58837 -278.695 -175.474 -68.5777 17.6792 -227.7 -70.027 98.0278 PRESSAVG: 116400 2.38747 26.8551 -35.657 60.5597 -1.01113 52.598 -45.3502 41.5736 17.7234 GPRESSAVG: 116400 2.20207 27.2373 -35.5182 61.7159 -1.50807 53.0341 -46.5406 41.7018 18.2952 TIMING: 116400 CPU: 3766.09, 0.0322537/step Wall: 3766.09, 0.0322537/step, 0.000895936 hours remaining, 178.539062 MB of memory in use. ENERGY: 116400 216.1626 635.5306 711.0063 38.4249 -156156.7329 14142.1729 41.5762 0.0000 23069.8483 -117302.0113 283.9217 -140371.8595 -117242.3312 283.1485 -144.1434 -109.6513 393217.4526 6.3666 6.3297 TCL: Setting parameter langevintemp to 290 TCL: Setting parameter langevinpistontemp to 291 TCL: Running for 500 steps PRESSURE: 116800 -4.08465 28.4136 206.485 23.2186 177.26 -44.4708 147.936 22.4442 429.611 GPRESSURE: 116800 47.0479 75.1407 342.536 62.9938 261.466 53.1021 96.1392 -17.6678 394.968 PRESSAVG: 116800 -19.6615 62.8822 -11.6847 41.9694 -6.51601 49.3494 -9.61654 12.4607 15.8491 GPRESSAVG: 116800 -20.0101 62.6393 -10.7798 42.1774 -5.75369 50.0514 -9.40366 10.9093 15.6902 ENERGY: 116800 231.9894 679.6774 734.0781 47.5808 -156105.8755 14557.5008 47.9356 0.0000 22939.8867 -116867.2267 282.3223 -139807.1134 -116810.9119 283.9357 200.9287 234.4939 394280.6048 -3.4428 -3.3579 TCL: Setting parameter langevintemp to 291 TCL: Setting parameter langevinpistontemp to 292 TCL: Running for 500 steps PRESSURE: 117200 209.789 -32.7134 -156.881 -70.7608 -276.564 -23.5889 -160.559 -28.8754 -109.092 GPRESSURE: 117200 277.504 88.1836 -142.479 -57.5431 -247.63 -51.1793 -171.849 10.7878 -106.193 PRESSAVG: 117200 -21.8056 -46.323 -21.8248 -42.3689 -1.3549 -6.70905 -10.2043 -7.65773 43.6408 GPRESSAVG: 117200 -21.7763 -46.1739 -22.0909 -43.4501 -1.03429 -7.24109 -10.3925 -7.39078 43.4944 ENERGY: 117200 221.1514 672.0715 712.6841 35.6818 -155809.7710 14168.3488 43.7432 0.0000 23326.8586 -116629.2316 287.0848 -139956.0902 -116572.8605 284.8305 -58.6224 -25.4396 393963.7854 6.8268 6.8946 TCL: Setting parameter langevintemp to 292 TCL: Setting parameter langevinpistontemp to 293 TCL: Running for 500 steps PRESSURE: 117600 135.937 164.379 -94.3645 143.067 -73.1984 118.795 -72.0229 130.972 -388.502 GPRESSURE: 117600 187.102 84.9025 -116.683 153.862 -21.5516 84.9316 -4.09698 93.7992 -386.345 PRESSAVG: 117600 -29.8515 -32.6213 -0.460661 -47.3129 17.0294 17.5258 -6.3713 7.17901 30.6523 GPRESSAVG: 117600 -29.5649 -32.8468 -1.77387 -47.0227 17.0635 16.8536 -5.94388 8.57682 30.8977 ENERGY: 117600 226.4764 667.1281 730.4782 36.7304 -155236.1156 14012.0304 43.5198 0.0000 23168.0359 -116351.7164 285.1301 -139519.7523 -116297.6141 286.0970 -108.5880 -73.5982 394922.2327 5.9434 6.1321 LDB: ============= START OF LOAD BALANCING ============== 3838.09 LDB: ============== END OF LOAD BALANCING =============== 3838.09 LDB: =============== DONE WITH MIGRATION ================ 3838.09 LDB: ============= START OF LOAD BALANCING ============== 3839.71 LDB: ============== END OF LOAD BALANCING =============== 3839.71 LDB: =============== DONE WITH MIGRATION ================ 3839.71 PRESSURE: 118000 4.83699 202.305 -62.4705 233.313 -216.029 164.774 -124.252 154.752 -138.968 GPRESSURE: 118000 86.5044 204.57 -13.6785 278.927 -203.762 187.902 -103.955 119.573 -130.003 PRESSAVG: 118000 1.63043 -30.0991 3.87897 -22.4994 18.0007 39.2037 -14.1945 55.5513 -33.9917 GPRESSAVG: 118000 2.09398 -30.0194 3.60469 -23.3297 17.7668 40.6486 -13.3399 55.7069 -34.121 TIMING: 118000 CPU: 3817.88, 0.0322652/step Wall: 3817.88, 0.0322652/step, 0 hours remaining, 178.539062 MB of memory in use. ENERGY: 118000 224.0574 689.6468 727.3581 41.2569 -155017.5051 14075.3437 43.0035 0.0000 23336.4009 -115880.4377 287.2022 -139216.8387 -115823.6679 287.5168 -116.7202 -82.4203 396064.2940 -4.7869 -4.7534 TCL: Setting parameter langevintemp to 293 TCL: Setting parameter langevinpistontemp to 294 TCL: Running for 500 steps PRESSURE: 118000 -1.15143 200.42 -61.683 231.429 -217.577 167.596 -123.464 157.575 -135.629 GPRESSURE: 118000 85.7976 204.795 -13.2081 279.152 -202.629 187.963 -103.484 119.634 -129.894 ENERGY: 118000 224.0574 689.6468 727.3581 41.2569 -155017.5047 14075.3437 43.0035 0.0000 23335.6936 -115881.1446 287.1935 -139216.8382 -115826.0515 287.1935 -118.1190 -82.2420 396064.2940 -118.1190 -82.2420 PRESSURE: 118400 -2.275 -150.502 -71.3283 -60.9073 -65.6738 293.15 -75.8605 226.662 30.0897 GPRESSURE: 118400 67.2476 -138.085 -120.333 -70.4961 -46.4535 356.807 -121.324 155.115 36.1983 PRESSAVG: 118400 0.304296 27.7673 -16.0643 34.2988 -24.7614 48.8644 -13.0042 14.0002 24.2047 GPRESSAVG: 118400 -0.657667 26.8043 -15.0974 35.8164 -23.7853 47.8025 -13.1878 14.7909 23.9694 TIMING: 118400 CPU: 3830.85, 0.0322638/step Wall: 3830.85, 0.0322638/step, 0.000896216 hours remaining, 178.539062 MB of memory in use. ENERGY: 118400 233.5674 661.6826 724.4759 43.9624 -154791.8013 13992.1743 40.9923 0.0000 23554.5486 -115540.3978 289.8870 -139094.9464 -115481.4032 289.2032 -12.6197 18.9975 394591.3874 -0.0841 -0.1578 TCL: Setting parameter langevintemp to 294 TCL: Setting parameter langevinpistontemp to 295 TCL: Running for 500 steps PRESSURE: 118800 -98.3249 61.2457 96.9974 59.6156 -184.757 -118.762 90.0213 -119.945 -225.719 GPRESSURE: 118800 -69.7874 9.05925 163.634 135.196 -132.209 -193.356 -45.5345 -20.9003 -189.294 PRESSAVG: 118800 2.32563 22.9545 0.303252 6.33948 32.8676 -37.5213 -7.59126 -29.9438 -49.984 GPRESSAVG: 118800 2.77173 23.0405 -0.703513 6.20703 32.9552 -37.7725 -8.26121 -29.4918 -49.7555 ENERGY: 118800 230.9168 665.5983 735.7902 39.7703 -154738.9040 14020.7013 44.4699 0.0000 23498.7870 -115502.8701 289.2007 -139001.6571 -115451.1598 289.8355 -169.6003 -130.4301 396800.6245 -4.9303 -4.6762 TCL: Setting parameter langevintemp to 295 TCL: Setting parameter langevinpistontemp to 296 TCL: Running for 500 steps PRESSURE: 119200 -136.987 69.0171 155.783 63.1933 -61.5427 -21.0951 193.307 -10.642 -39.7793 GPRESSURE: 119200 -70.7724 100.664 271.828 118.642 -40.4144 21.5635 114.252 -63.0976 -4.82204 PRESSAVG: 119200 77.2785 7.1522 10.7485 20.9006 -11.6819 -23.1867 -17.7839 -36.0274 -10.6275 GPRESSAVG: 119200 77.8023 7.22776 12.3592 20.7965 -12.9345 -24.0793 -17.9869 -36.7337 -9.84889 ENERGY: 119200 244.3091 681.3634 743.1273 38.0784 -154539.7143 13972.5106 37.5139 0.0000 23564.1238 -115258.6879 290.0048 -138822.8117 -115198.0953 290.6537 -79.4364 -38.6696 397459.5783 18.3230 18.3397 TCL: Setting parameter langevintemp to 296 TCL: Setting parameter langevinpistontemp to 297 TCL: Running for 500 steps PRESSURE: 119600 -119.151 -90.8978 9.63367 -122.585 -5.96203 119.742 40.1375 159.541 -37.2467 GPRESSURE: 119600 -86.4628 -120.435 -43.587 -119.221 -24.7615 173.31 171.892 125.653 53.2887 PRESSAVG: 119600 29.4995 -26.0102 -28.685 12.8744 -46.6705 18.3415 -5.7972 -20.4742 -1.73032 GPRESSAVG: 119600 29.5296 -27.2037 -29.3008 13.9713 -45.9975 20.8769 -4.03645 -22.1423 -2.31721 ENERGY: 119600 230.7708 676.0031 718.7468 38.2103 -154677.3563 14020.7578 46.8838 0.0000 23875.8928 -115070.0910 293.8418 -138945.9838 -115013.8255 291.1085 -54.1200 -19.3119 397334.3876 -6.3004 -6.2617 LDB: ============= START OF LOAD BALANCING ============== 3902.74 LDB: ============== END OF LOAD BALANCING =============== 3902.74 LDB: =============== DONE WITH MIGRATION ================ 3902.74 LDB: ============= START OF LOAD BALANCING ============== 3904.35 LDB: ============== END OF LOAD BALANCING =============== 3904.35 LDB: =============== DONE WITH MIGRATION ================ 3904.35 PRESSURE: 120000 -19.0547 -32.6194 -93.0299 -26.0879 -70.2769 237.799 -111.314 260.821 84.054 GPRESSURE: 120000 7.0311 -102.211 -136.834 20.692 3.17006 200.421 -114.585 229.889 89.785 PRESSAVG: 120000 -24.5784 -56.1616 28.4629 -50.3261 37.0142 37.9564 2.04545 25.5626 -22.8981 GPRESSAVG: 120000 -24.6032 -55.8144 27.3386 -50.8901 36.9308 37.4494 1.59268 26.1423 -22.642 TIMING: 120000 CPU: 3882.65, 0.0322868/step Wall: 3882.65, 0.0322868/step, 0 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 244.0972 694.6417 716.9289 37.0042 -154606.3059 14099.0406 45.7113 0.0000 23821.3197 -114947.5621 293.1701 -138768.8818 -114893.7278 291.7076 -1.7592 33.3287 395892.6231 -3.4874 -3.4381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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 TCL: Setting parameter langevintemp to 297 TCL: Setting parameter langevinpistontemp to 298 TCL: Running for 500 steps PRESSURE: 120000 -18.4139 -31.1328 -90.5221 -24.6011 -70.5276 233.818 -108.806 256.841 81.7968 GPRESSURE: 120000 7.44879 -102.427 -135.536 20.4764 2.66892 201.546 -113.286 231.015 89.1344 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 244.0972 694.6417 716.9289 37.0042 -154606.3063 14099.0406 45.7113 0.0000 23820.6013 -114948.2810 293.1613 -138768.8823 -114891.8208 293.1613 -2.3816 33.0841 395892.6231 -2.3816 33.0841 PRESSURE: 120400 -67.9986 -30.8519 -78.9697 50.5494 227.419 -100.343 -59.052 -139.332 -185.301 GPRESSURE: 120400 -12.83 -16.5938 -151.397 56.1115 195.195 -161.138 -153.84 -71.9265 -94.0401 PRESSAVG: 120400 4.77555 34.5673 -27.0523 61.9078 -24.3643 24.921 -16.6451 21.5762 33.5516 GPRESSAVG: 120400 4.93144 35.6605 -25.451 61.5373 -24.6981 24.2537 -17.9434 21.4606 33.9385 TIMING: 120400 CPU: 3895.7, 0.0322649/step Wall: 3895.7, 0.0322649/step, 0.000896248 hours remaining, 178.539062 MB of memory in use. ENERGY: 120400 213.9746 687.2366 732.4953 49.3323 -154304.2745 14010.8808 45.4179 0.0000 23822.7295 -114742.2074 293.1875 -138564.9369 -114680.0246 292.7625 -8.6267 29.4415 397167.1553 4.6543 4.7240 TCL: Setting parameter langevintemp to 298 TCL: Setting parameter langevinpistontemp to 299 TCL: Running for 500 steps PRESSURE: 120800 -132.231 126.486 58.6757 122.734 -503.889 37.7769 52.3234 57.4834 -297.276 GPRESSURE: 120800 -98.491 160.001 -0.344651 96.8036 -463.429 15.4112 135.351 19.964 -240.568 PRESSAVG: 120800 -28.8396 18.2813 6.12896 34.3877 6.14374 13.1604 -21.4447 51.2218 40.1917 GPRESSAVG: 120800 -29.6395 17.8469 5.0568 34.3084 7.49173 14.4344 -20.3856 50.2234 39.607 ENERGY: 120800 249.7658 697.0127 726.1597 40.6109 -153711.0132 13643.5443 45.8710 0.0000 23810.7911 -114497.2577 293.0406 -138308.0488 -114444.4598 293.7675 -311.1322 -267.4960 398539.8724 5.8320 5.8197 TCL: Setting parameter langevintemp to 299 TCL: Setting parameter langevinpistontemp to 300 TCL: Running for 500 steps PRESSURE: 121200 -20.5606 69.1953 -104.458 41.0476 -124.837 38.9864 -113.569 48.2686 -47.8973 GPRESSURE: 121200 60.4454 130.96 -220.073 -76.2797 -91.8685 16.9931 -21.1667 107.612 -63.9354 PRESSAVG: 121200 -38.6772 -5.08879 -28.3001 -1.41467 -11.9976 -8.42185 -50.1163 7.21594 28.8329 GPRESSAVG: 121200 -37.8068 -5.23103 -28.2362 -1.43713 -13.3965 -8.9623 -50.5468 8.24225 29.3877 ENERGY: 121200 245.7910 686.2501 732.3879 45.0569 -153516.9805 13706.5139 43.6967 0.0000 23799.0664 -114258.2175 292.8963 -138057.2840 -114199.4371 294.2139 -64.4317 -31.7862 397717.8897 -7.2806 -7.2719 TCL: Setting parameter langevintemp to 300 TCL: Running for 500000 steps PRESSURE: 121600 -189.43 51.8554 207.827 18.9786 65.9621 173.425 212.342 163.61 -26.6455 GPRESSURE: 121600 -194.103 7.6652 214.18 -52.0629 104.796 136.106 147.975 135.164 35.0191 PRESSAVG: 121600 17.4182 4.66265 36.2625 -0.104269 31.6411 37.0351 23.7953 8.00447 -41.6623 GPRESSAVG: 121600 16.9406 4.07215 35.8682 -0.0973194 31.8346 35.5728 24.0392 8.08067 -41.6637 ENERGY: 121600 247.0441 680.6679 730.6319 44.5449 -153605.3423 13837.4868 41.7767 0.0000 23994.5554 -114028.6346 295.3021 -138023.1900 -113969.0571 294.8989 -50.0378 -18.0960 398661.6912 2.4657 2.3705 LDB: ============= START OF LOAD BALANCING ============== 3967.48 LDB: ============== END OF LOAD BALANCING =============== 3967.48 LDB: =============== DONE WITH MIGRATION ================ 3967.49 LDB: ============= START OF LOAD BALANCING ============== 3969.1 LDB: ============== END OF LOAD BALANCING =============== 3969.1 LDB: =============== DONE WITH MIGRATION ================ 3969.1 PRESSURE: 122000 61.7296 -84.3793 103.221 -97.2971 178.665 8.776 55.9253 44.0951 36.1385 GPRESSURE: 122000 84.5856 -152.635 27.6025 -104.97 152.492 49.8632 70.6226 40.2127 129.702 PRESSAVG: 122000 -20.7712 3.02759 55.8283 -7.64667 61.4913 -5.8421 -4.8984 -1.30485 -69.6671 GPRESSAVG: 122000 -20.3193 2.83051 56.0653 -7.49233 60.3168 -4.77997 -4.42781 -1.51393 -68.9944 TIMING: 122000 CPU: 3947.54, 0.0323241/step Wall: 3947.54, 0.0323241/step, 4.48497 hours remaining, 178.539062 MB of memory in use. ENERGY: 122000 238.8140 690.8307 712.8252 41.0694 -153811.2497 14110.4738 44.0076 0.0000 24144.7283 -113828.5008 297.1503 -137973.2291 -113770.2111 296.2693 92.1776 122.2598 398636.9189 -9.6490 -9.6657 PRESSURE: 122400 112.801 65.9337 -34.803 30.1982 -354.785 -35.5414 -66.6831 -68.3315 9.21838 GPRESSURE: 122400 124.976 31.0596 -97.683 105.927 -332.195 15.0117 -30.9342 -0.279252 68.8016 PRESSAVG: 122400 -42.6609 -19.6639 23.4683 1.64044 36.991 32.01 5.05632 35.5077 -11.528 GPRESSAVG: 122400 -43.487 -19.6029 24.7536 2.47613 38.1797 31.6397 4.22661 35.3359 -11.3887 TIMING: 122400 CPU: 3960.48, 0.0323318/step Wall: 3960.48, 0.0323318/step, 4.48245 hours remaining, 178.539062 MB of memory in use. ENERGY: 122400 248.9754 671.2854 739.1626 45.6931 -153432.3006 13742.4673 58.9569 0.0000 24216.5622 -113709.1976 298.0344 -137925.7599 -113658.4413 296.8563 -77.5887 -46.1391 397563.4791 -5.7326 -5.5653 PRESSURE: 122800 -198.572 20.8631 28.3356 59.7904 -135.699 -58.0357 76.4567 -74.6776 -219.304 GPRESSURE: 122800 -147.159 -25.0974 99.5999 122.199 -115.19 -14.5032 -23.361 -12.1802 -189.94 PRESSAVG: 122800 0.835902 -71.4012 28.3222 -63.3473 -1.17989 3.73768 21.1202 2.96702 -1.6339 GPRESSAVG: 122800 1.4313 -70.7077 27.1825 -63.5318 -1.2872 5.92787 21.5913 1.09411 -2.26031 TIMING: 122800 CPU: 3973.4, 0.0323239/step Wall: 3973.4, 0.0323239/step, 4.47776 hours remaining, 178.539062 MB of memory in use. ENERGY: 122800 239.7130 687.0789 737.1293 40.0717 -153541.3729 13817.8223 43.0307 0.0000 24108.9452 -113867.5818 296.7099 -137976.5270 -113809.8810 296.9608 -184.5246 -150.7630 399502.7268 -0.6593 -0.7054 PRESSURE: 123200 55.9742 116.68 -206.1 33.6631 234.421 117.328 -154.931 73.0724 -95.1527 GPRESSURE: 123200 128.019 68.5461 -187.954 43.1107 248.619 86.31 -178.989 92.492 -61.7317 PRESSAVG: 123200 78.6602 -35.1826 -23.9354 -25.3481 -29.3755 70.2101 -20.2228 34.382 -20.1672 GPRESSAVG: 123200 78.7796 -35.8016 -23.3147 -26.0125 -29.7222 68.2231 -20.5718 35.4722 -20.4512 TIMING: 123200 CPU: 3986.33, 0.0323231/step Wall: 3986.33, 0.0323231/step, 4.47406 hours remaining, 178.539062 MB of memory in use. ENERGY: 123200 249.0192 685.9206 715.3071 36.4429 -153434.0439 13932.9014 45.8287 0.0000 23889.5758 -113879.0482 294.0102 -137768.6240 -113814.6186 296.9197 65.0809 104.9687 399663.4170 9.7059 9.5354 PRESSURE: 123600 -197.241 287.782 -20.9718 289.21 -298.644 146.874 13.0763 132.442 -3.57733 GPRESSURE: 123600 -171.07 220.788 58.4702 292.19 -220.619 50.7412 -131.839 123.224 -8.32331 PRESSAVG: 123600 12.6244 -0.0695 -1.60932 -3.29569 20.514 18.2342 21.0235 38.896 -7.79947 GPRESSAVG: 123600 12.2159 0.484017 -1.84164 -2.95036 21.0828 17.4063 21.5257 40.1742 -7.55098 TIMING: 123600 CPU: 3999.26, 0.0323235/step Wall: 3999.26, 0.0323235/step, 4.47052 hours remaining, 178.539062 MB of memory in use. ENERGY: 123600 232.3616 682.8759 709.1716 37.0791 -153361.9570 13699.9755 42.0398 0.0000 24165.8685 -113792.5850 297.4105 -137958.4535 -113734.8774 296.0773 -166.4873 -133.3377 398254.8634 8.4463 8.5826 LDB: ============= START OF LOAD BALANCING ============== 4032.14 LDB: ============== END OF LOAD BALANCING =============== 4032.14 LDB: =============== DONE WITH MIGRATION ================ 4032.14 LDB: ============= START OF LOAD BALANCING ============== 4033.76 LDB: ============== END OF LOAD BALANCING =============== 4033.76 LDB: =============== DONE WITH MIGRATION ================ 4033.76 PRESSURE: 124000 -172.882 -83.0235 13.5448 -83.6975 -228.308 107.2 -41.8339 36.4016 -133.016 GPRESSURE: 124000 -147.199 4.37205 -26.7927 -150.093 -187.224 121.459 9.72788 75.7013 -108.21 PRESSAVG: 124000 -8.50711 1.76365 36.4595 -32.2827 -4.00323 -3.75626 21.8734 25.7741 18.37 GPRESSAVG: 124000 -7.71871 1.39937 35.846 -32.2983 -4.92791 -1.74141 22.3301 25.206 18.3875 TIMING: 124000 CPU: 4012.2, 0.0323293/step Wall: 4012.2, 0.0323293/step, 4.46773 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124000 260.1151 679.6286 715.2896 48.6237 -153337.2915 13660.6055 40.6628 0.0000 24152.7926 -113779.5736 297.2496 -137932.3662 -113722.2860 296.5925 -178.0687 -147.5442 397700.0514 1.9532 1.9136 PRESSURE: 124400 -112.128 56.4253 -20.1504 75.6695 47.2006 14.1012 -47.1773 -77.6282 -109.133 GPRESSURE: 124400 -16.4388 70.6379 -29.5425 86.1831 40.5133 17.6522 70.1378 -83.2641 -96.5458 PRESSAVG: 124400 80.4956 -20.1902 -54.9486 -9.7146 18.0326 3.87741 -53.2815 -39.8174 -83.9782 GPRESSAVG: 124400 79.5265 -19.7924 -54.2456 -9.94582 18.0386 3.08948 -54.0735 -40.0728 -83.1629 TIMING: 124400 CPU: 4025.12, 0.0323223/step Wall: 4025.12, 0.0323223/step, 4.46318 hours remaining, 178.539062 MB of memory in use. ENERGY: 124400 217.8162 699.3333 709.7291 37.6617 -153273.4757 13700.2110 57.1497 0.0000 24092.1517 -113759.4230 296.5033 -137851.5747 -113699.8849 297.1616 -58.0201 -24.1571 398766.9838 4.8500 4.8007 PRESSURE: 124800 -86.752 -125.619 66.362 -136.315 302.248 110.13 92.3908 138.312 32.1086 GPRESSURE: 124800 -70.7609 -105.246 90.6568 -171.805 289.551 71.2503 21.6161 74.8292 149.689 PRESSAVG: 124800 3.05277 7.87231 15.4584 -21.3887 79.178 -41.4809 -7.14321 -35.2184 -71.6024 GPRESSAVG: 124800 3.40661 7.29111 14.5668 -20.2211 79.4117 -41.6298 -7.81196 -34.8148 -72.3292 TIMING: 124800 CPU: 4038.06, 0.0323306/step Wall: 4038.06, 0.0323306/step, 4.46072 hours remaining, 178.539062 MB of memory in use. ENERGY: 124800 237.6160 647.6994 712.5001 37.4533 -153543.6080 13948.4875 46.1237 0.0000 24191.8535 -113721.8745 297.7303 -137913.7280 -113655.7573 297.5595 82.5349 122.8264 397878.3481 3.5428 3.4964 PRESSURE: 125200 49.9179 -108.208 24.4601 -57.0194 -202.533 -23.9028 81.0285 35.0237 -117.707 GPRESSURE: 125200 64.9317 -277.183 131.164 50.2584 -122.49 15.6957 -75.4528 -19.0442 -107.78 PRESSAVG: 125200 -25.4636 -79.4597 -87.0884 -36.8613 -35.5669 -7.28303 -63.0059 -2.71104 21.4723 GPRESSAVG: 125200 -25.3327 -78.7118 -87.575 -38.5939 -35.7041 -8.575 -61.9279 -1.1833 21.2756 TIMING: 125200 CPU: 4050.99, 0.0323412/step Wall: 4050.99, 0.0323412/step, 4.4586 hours remaining, 178.539062 MB of memory in use. ENERGY: 125200 243.9711 729.0072 720.8201 39.2602 -153470.2758 13813.6516 44.3848 0.0000 24329.0422 -113550.1385 299.4187 -137879.1808 -113490.9851 297.9259 -90.1072 -55.1127 397429.6950 -13.1861 -13.2537 PRESSURE: 125600 -7.40926 129.369 46.9069 187.834 100.182 121.453 80.8355 105.188 -48.4035 GPRESSURE: 125600 75.5294 123.444 29.5885 201.263 119.594 153.53 50.0562 142.138 -32.8641 PRESSAVG: 125600 0.859081 -19.1326 9.81373 -10.4058 -18.7211 -4.43847 -22.6946 2.40873 -41.8665 GPRESSAVG: 125600 0.756377 -20.8768 10.2123 -9.68852 -18.535 -4.55472 -23.6931 2.63285 -41.6827 TIMING: 125600 CPU: 4063.92, 0.0323258/step Wall: 4063.92, 0.0323258/step, 4.45288 hours remaining, 178.539062 MB of memory in use. ENERGY: 125600 239.6455 678.0281 735.6546 47.7345 -153275.4506 13822.5801 42.5864 0.0000 24393.9192 -113315.3022 300.2171 -137709.2215 -113260.0149 298.4349 14.7897 54.0866 398045.9086 -19.9095 -19.8204 LDB: ============= START OF LOAD BALANCING ============== 4096.8 LDB: ============== END OF LOAD BALANCING =============== 4096.8 LDB: =============== DONE WITH MIGRATION ================ 4096.8 LDB: ============= START OF LOAD BALANCING ============== 4098.42 LDB: ============== END OF LOAD BALANCING =============== 4098.42 LDB: =============== DONE WITH MIGRATION ================ 4098.42 PRESSURE: 126000 -116.858 -141.678 -184.964 -166.673 -195.561 119.411 -126.569 139.902 -206.163 GPRESSURE: 126000 -111.513 -95.0247 -212.082 -132.475 -121.311 123.097 -114.281 168.264 -176.808 PRESSAVG: 126000 -9.52788 -12.8951 -22.0035 6.40543 7.62872 31.9066 -29.7882 3.28646 9.31975 GPRESSAVG: 126000 -10.1597 -11.8998 -21.5132 6.678 8.46108 33.1687 -28.705 1.40682 9.41819 TIMING: 126000 CPU: 4076.86, 0.0323424/step Wall: 4076.86, 0.0323424/step, 4.45157 hours remaining, 178.539062 MB of memory in use. ENERGY: 126000 209.5234 656.8315 723.9708 41.0896 -152941.9286 13625.9980 47.2103 0.0000 24486.9524 -113150.3526 301.3621 -137637.3050 -113085.0555 299.2775 -172.8608 -136.5440 400389.7264 2.4735 2.5732 PRESSURE: 126400 -32.1407 110.665 18.4607 21.0949 234.855 -61.9627 97.8422 7.89187 317.39 GPRESSURE: 126400 49.7872 24.7761 68.1936 52.67 219.011 -76.1871 29.4922 -27.6185 360.064 PRESSAVG: 126400 -28.2689 -7.60585 -37.1555 -18.9252 24.604 -63.2946 -10.5823 -28.7271 45.1851 GPRESSAVG: 126400 -28.1958 -7.73278 -35.9408 -18.8087 24.0349 -63.6609 -10.8069 -28.3585 45.2655 TIMING: 126400 CPU: 4089.79, 0.0323301/step Wall: 4089.79, 0.0323301/step, 4.44629 hours remaining, 178.539062 MB of memory in use. ENERGY: 126400 225.0058 679.9208 718.4024 45.6936 -153206.9350 13934.4204 48.8622 0.0000 24246.1190 -113308.5107 298.3982 -137554.6297 -113254.6329 299.0564 173.3679 209.6207 399043.9615 13.8400 13.7016 PRESSURE: 126800 -11.5075 71.6334 -134.368 28.3259 -150.077 -78.4271 -194.533 -23.7718 -8.80742 GPRESSURE: 126800 -20.1279 89.75 -152.187 -31.7802 -62.5387 -90.9711 -121.406 54.7545 16.8125 PRESSAVG: 126800 16.572 19.7107 -18.1461 -8.85535 12.0811 -61.2258 -27.3752 -10.6275 -5.63746 GPRESSAVG: 126800 16.8131 20.4065 -19.989 -9.96647 11.4249 -60.9981 -26.1697 -11.6516 -5.6382 TIMING: 126800 CPU: 4102.73, 0.0323353/step Wall: 4102.73, 0.0323353/step, 4.44341 hours remaining, 178.539062 MB of memory in use. ENERGY: 126800 251.3770 693.4468 725.5720 55.9111 -153126.9054 13684.8373 45.5882 0.0000 24253.8385 -113416.3345 298.4932 -137670.1730 -113367.2900 298.3825 -56.7974 -21.9514 398574.3421 7.6719 7.5333 PRESSURE: 127200 136.991 87.0617 -258.371 62.5645 32.8215 130.178 -250.664 96.7027 -312.311 GPRESSURE: 127200 183.588 180.075 -267.213 22.8514 94.7621 68.9723 -245.747 148.74 -313.23 PRESSAVG: 127200 -27.0655 -37.3559 -48.3798 -11.2891 3.28799 -4.93935 -32.4038 22.1207 10.8845 GPRESSAVG: 127200 -27.2958 -38.2457 -47.6186 -9.66585 3.47849 -4.84762 -32.3557 23.3665 11.1907 TIMING: 127200 CPU: 4115.67, 0.0323634/step Wall: 4115.67, 0.0323634/step, 4.44368 hours remaining, 178.539062 MB of memory in use. ENERGY: 127200 217.0677 662.3353 727.8877 41.3309 -153045.8228 13574.6981 41.5665 0.0000 24302.1732 -113478.7635 299.0880 -137780.9367 -113418.2511 298.1458 -47.4996 -11.6268 397079.9749 -4.2977 -4.2089 PRESSURE: 127600 -110.576 49.8672 53.1579 184.087 -367.254 120.23 36.0338 133.451 -123.281 GPRESSURE: 127600 -82.7244 60.8537 60.1565 148.983 -329.573 143.601 -20.9409 92.7104 -90.9417 PRESSAVG: 127600 9.603 -25.5407 7.92595 -34.7373 -28.8845 21.8209 -11.2954 4.15448 22.4328 GPRESSAVG: 127600 9.26777 -25.8677 8.51373 -36.1394 -28.7487 21.4957 -12.655 5.47789 22.5508 TIMING: 127600 CPU: 4128.61, 0.0323347/step Wall: 4128.61, 0.0323347/step, 4.43614 hours remaining, 178.539062 MB of memory in use. ENERGY: 127600 236.6659 677.8347 715.5982 32.9007 -152982.3408 13595.2178 45.9544 0.0000 24385.8473 -113292.3217 300.1178 -137678.1690 -113228.5161 298.7942 -200.3706 -167.7465 398434.3718 1.0504 1.0233 LDB: ============= START OF LOAD BALANCING ============== 4161.49 LDB: ============== END OF LOAD BALANCING =============== 4161.49 LDB: =============== DONE WITH MIGRATION ================ 4161.49 LDB: ============= START OF LOAD BALANCING ============== 4163.11 LDB: ============== END OF LOAD BALANCING =============== 4163.11 LDB: =============== DONE WITH MIGRATION ================ 4163.11 PRESSURE: 128000 -275.86 118.89 75.5586 113.075 -31.2615 226.675 74.4765 134.819 -357.162 GPRESSURE: 128000 -229.208 99.7263 17.8045 73.4827 7.5054 349.37 25.2397 66.5214 -336.594 PRESSAVG: 128000 37.5718 -14.3605 31.2764 14.1495 -23.0744 28.6739 34.3704 4.2043 -15.1646 GPRESSAVG: 128000 38.2364 -12.8142 31.5524 14.3493 -22.9217 29.1229 34.9983 3.46661 -16.4618 TIMING: 128000 CPU: 4141.55, 0.0323534/step Wall: 4141.55, 0.0323534/step, 4.43511 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128000 235.5055 674.9981 726.3100 42.9963 -152795.8121 13690.3210 47.1222 0.0000 24249.3727 -113129.1862 298.4382 -137378.5589 -113072.5605 298.8629 -221.4278 -186.0989 400741.7943 -0.2224 -0.3824 PRESSURE: 128400 -310.455 10.1932 -6.68178 -45.0699 -368.365 -142.187 -66.4412 -81.9251 -142.047 GPRESSURE: 128400 -264.605 24.0742 -104.889 -30.6535 -315.762 -82.853 10.7595 -39.9129 -135.96 PRESSAVG: 128400 -16.5116 28.413 44.8096 1.41629 52.1056 37.9715 62.9177 44.6449 26.2821 GPRESSAVG: 128400 -16.6722 26.9404 44.1425 2.38182 51.8579 38.1889 63.0742 43.9748 26.4736 TIMING: 128400 CPU: 4154.48, 0.0323397/step Wall: 4154.48, 0.0323397/step, 4.42963 hours remaining, 178.539062 MB of memory in use. ENERGY: 128400 243.6547 656.3940 735.4614 31.8972 -152380.3043 13469.3673 49.0305 0.0000 24103.4844 -113091.0147 296.6427 -137194.4991 -113031.3391 299.2425 -273.6223 -238.7758 400005.0722 20.6254 20.5531 PRESSURE: 128800 -13.8796 96.9678 38.0096 125.577 214.579 -51.5082 -6.54699 -148.488 -345.906 GPRESSURE: 128800 -2.62595 51.831 105.738 114.961 227.072 -80.6933 -38.7404 -100.782 -271.355 PRESSAVG: 128800 -1.98965 -41.9852 -40.9973 -29.1169 -1.59107 55.5908 -40.6352 35.3696 1.07002 GPRESSAVG: 128800 -1.83796 -41.387 -40.5901 -29.5621 -1.98088 55.2771 -40.6419 36.0094 1.07081 TIMING: 128800 CPU: 4167.42, 0.0323476/step Wall: 4167.42, 0.0323476/step, 4.42713 hours remaining, 178.539062 MB of memory in use. ENERGY: 128800 236.3762 693.3852 729.9136 46.4679 -153212.6633 13800.5390 45.5141 0.0000 24412.0328 -113248.4345 300.4401 -137660.4673 -113190.3786 300.2703 -48.4024 -15.6363 398668.7166 -0.8369 -0.9160 PRESSURE: 129200 -210.529 -126.225 -183.207 -46.9826 -254.739 -37.9793 -152.056 -33.9187 -30.8182 GPRESSURE: 129200 -153.113 -112.835 -114.626 -72.4928 -237.132 -23.0555 -103.496 116.042 -6.13956 PRESSAVG: 129200 30.9708 42.3379 50.6975 34.2068 -51.9734 3.80128 28.7673 -20.1915 -16.2554 GPRESSAVG: 129200 30.6556 42.2514 49.7099 33.4422 -52.3502 3.63865 29.1876 -20.2882 -15.7687 TIMING: 129200 CPU: 4180.36, 0.0323435/step Wall: 4180.36, 0.0323435/step, 4.42298 hours remaining, 178.539062 MB of memory in use. ENERGY: 129200 195.3729 705.4953 738.0028 42.0715 -152730.3215 13509.5883 43.6542 0.0000 24129.2969 -113366.8397 296.9604 -137496.1366 -113306.2438 298.7065 -165.3620 -132.1280 398923.1443 -12.4193 -12.4878 PRESSURE: 129600 -245.105 -87.3596 -122.501 -62.2883 -71.0325 -1.75547 -144.324 4.49696 -69.2082 GPRESSURE: 129600 -214.86 -84.2773 -101.043 3.90156 10.389 103.338 -177.915 -60.2743 -89.5341 PRESSAVG: 129600 -15.4078 73.6311 26.7212 39.0128 0.255045 -38.0028 25.1229 -31.4136 33.923 GPRESSAVG: 129600 -15.2801 74.052 25.6216 40.4472 0.941546 -38.4721 25.4742 -32.2799 33.3131 TIMING: 129600 CPU: 4193.3, 0.0323484/step Wall: 4193.3, 0.0323484/step, 4.42005 hours remaining, 178.539062 MB of memory in use. ENERGY: 129600 243.6938 692.7340 732.6565 42.8743 -152860.9517 13616.2928 44.4856 0.0000 24235.3978 -113252.8169 298.2662 -137488.2148 -113202.7586 297.8274 -128.4486 -98.0017 400563.6387 6.2567 6.3248 LDB: ============= START OF LOAD BALANCING ============== 4226.18 LDB: ============== END OF LOAD BALANCING =============== 4226.18 LDB: =============== DONE WITH MIGRATION ================ 4226.18 LDB: ============= START OF LOAD BALANCING ============== 4227.8 LDB: ============== END OF LOAD BALANCING =============== 4227.8 LDB: =============== DONE WITH MIGRATION ================ 4227.8 PRESSURE: 130000 232.617 81.157 -127.027 75.7809 329.598 -242.532 -90.8002 -205.58 222.706 GPRESSURE: 130000 264.665 71.7823 -95.055 39.6552 405.302 -212.582 -172.003 -204.082 221.96 PRESSAVG: 130000 -61.1785 -55.8772 -32.0089 -2.346 3.0051 1.71091 -32.5958 -13.7959 37.748 GPRESSAVG: 130000 -61.0982 -55.7651 -31.3895 -3.027 2.75079 1.39276 -32.8981 -13.0477 38.0446 TIMING: 130000 CPU: 4206.24, 0.0323534/step Wall: 4206.24, 0.0323534/step, 4.41714 hours remaining, 178.539062 MB of memory in use. ENERGY: 130000 228.7196 693.8529 738.0747 49.2149 -153517.0784 14136.7139 45.1595 0.0000 24364.6153 -113260.7276 299.8565 -137625.3428 -113205.4760 299.3298 261.6403 297.3090 400132.4337 -6.8084 -6.7676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 130400 98.3098 -58.9249 -299.879 -56.7591 33.5416 -269.406 -244.883 -234.162 327.482 GPRESSURE: 130400 99.3329 -70.0991 -350.337 -24.9371 18.4514 -284.753 -204.797 -220.434 436.678 PRESSAVG: 130400 -55.7843 -4.09772 -24.0857 -29.1738 -14.3435 -32.767 -5.17681 -21.5064 29.5277 GPRESSAVG: 130400 -55.9802 -4.4114 -23.6112 -28.3104 -14.4218 -31.887 -6.12452 -22.8476 30.1192 TIMING: 130400 CPU: 4219.26, 0.0325564/step Wall: 4219.26, 0.0325564/step, 4.44123 hours remaining, 178.539062 MB of memory in use. ENERGY: 130400 220.6990 671.9430 739.7056 38.3064 -153429.9142 14102.4359 42.7819 0.0000 24219.4191 -113394.6232 298.0696 -137614.0423 -113340.3132 298.4407 153.1111 184.8208 399212.5219 -13.5334 -13.4276 PRESSURE: 130800 -214.677 -62.656 -211.042 -56.3192 -311.768 79.2879 -223.505 40.3762 -233.694 GPRESSURE: 130800 -192.162 -14.642 -186.889 -128.371 -276.914 86.8466 -277.318 22.32 -184.947 PRESSAVG: 130800 37.999 -32.9439 -68.4068 -33.769 -48.7931 -9.36258 -33.45 -9.30046 -43.9123 GPRESSAVG: 130800 38.1448 -33.366 -67.8604 -34.2217 -48.3614 -9.11822 -33.0632 -8.04053 -44.5988 TIMING: 130800 CPU: 4232.2, 0.032354/step Wall: 4232.2, 0.032354/step, 4.41002 hours remaining, 178.539062 MB of memory in use. ENERGY: 130800 229.7596 705.1040 720.9678 40.7325 -152908.6073 13557.7197 42.6996 0.0000 24293.6235 -113318.0005 298.9828 -137611.6240 -113265.8786 298.7863 -253.3794 -218.0077 400100.2041 -18.2355 -18.2718 PRESSURE: 131200 31.9547 164.28 -32.5539 148.42 -251.66 29.4898 29.9271 67.0726 6.2679 GPRESSURE: 131200 64.1881 193.462 -8.19901 80.0018 -176.476 12.533 -6.07743 14.314 10.1527 PRESSAVG: 131200 25.4424 -10.3284 -37.0568 -33.2462 33.5854 17.135 -40.4887 21.8614 -55.1899 GPRESSAVG: 131200 26.1949 -9.36545 -38.0089 -35.1725 32.497 17.0921 -40.3336 22.4132 -54.9163 TIMING: 131200 CPU: 4245.14, 0.0323437/step Wall: 4245.14, 0.0323437/step, 4.40504 hours remaining, 178.539062 MB of memory in use. ENERGY: 131200 229.8259 695.6522 728.3121 41.2537 -153055.3123 13682.7572 48.5630 0.0000 24241.3833 -113387.5649 298.3399 -137628.9483 -113329.8739 299.2703 -71.1458 -34.0452 398114.6274 1.2793 1.2586 PRESSURE: 131600 47.1111 5.31255 -140.855 5.18618 5.61773 -224.133 -217.127 -179.107 -48.9188 GPRESSURE: 131600 69.5744 25.0593 -236.591 -167.331 27.1546 -267.579 -135.41 -151.207 3.1883 PRESSAVG: 131600 -9.61136 12.3829 55.9645 -12.4867 -34.7086 17.098 49.7205 22.814 22.2971 GPRESSAVG: 131600 -10.5409 11.4013 57.0884 -11.5299 -34.2642 16.3758 48.7173 23.3158 22.6674 TIMING: 131600 CPU: 4258.07, 0.0323331/step Wall: 4258.07, 0.0323331/step, 4.39999 hours remaining, 178.539062 MB of memory in use. ENERGY: 131600 213.1940 689.0175 717.6673 41.1865 -153078.1136 13734.2032 50.3744 0.0000 24299.4652 -113333.0054 299.0547 -137632.4706 -113278.1540 298.4586 1.2700 33.3058 398511.7514 -7.3410 -7.3792 LDB: ============= START OF LOAD BALANCING ============== 4290.95 LDB: ============== END OF LOAD BALANCING =============== 4290.95 LDB: =============== DONE WITH MIGRATION ================ 4290.95 LDB: ============= START OF LOAD BALANCING ============== 4292.57 LDB: ============== END OF LOAD BALANCING =============== 4292.57 LDB: =============== DONE WITH MIGRATION ================ 4292.57 PRESSURE: 132000 -0.200741 -46.8109 -142.294 -76.3163 -3.19324 63.8156 -135.524 47.8422 507.511 GPRESSURE: 132000 26.1446 -95.5731 -188.753 -49.408 60.3652 138.489 -96.3121 56.0783 541.385 PRESSAVG: 132000 -42.7927 28.1407 36.9302 -6.36484 0.393878 -12.7911 11.3246 -10.1851 34.0211 GPRESSAVG: 132000 -42.6305 27.8423 36.8775 -6.36527 0.301366 -12.27 11.4288 -9.80286 33.8056 TIMING: 132000 CPU: 4271.02, 0.0323647/step Wall: 4271.02, 0.0323647/step, 4.40069 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132000 234.8204 675.2625 729.3704 35.7650 -153311.3009 13971.9854 49.9616 0.0000 24231.8140 -113382.3215 298.2221 -137614.1355 -113331.3154 298.5025 168.0390 209.2983 397963.6075 -2.7926 -2.8412 PRESSURE: 132400 -61.1834 106.297 71.2794 50.3843 60.0196 -60.8767 78.7387 -92.6706 -120.766 GPRESSURE: 132400 -57.2956 8.7124 27.7402 115.52 101.652 -37.2475 74.8826 2.25316 -71.379 PRESSAVG: 132400 0.249672 17.551 -8.39758 12.599 -16.2986 -5.25836 18.3982 -5.69872 20.9789 GPRESSAVG: 132400 0.815585 18.1901 -10.2119 12.5793 -16.9415 -6.28511 19.9081 -4.96476 21.4739 TIMING: 132400 CPU: 4283.97, 0.0323686/step Wall: 4283.97, 0.0323686/step, 4.39763 hours remaining, 178.539062 MB of memory in use. ENERGY: 132400 247.3833 695.7354 722.9646 39.5001 -153112.8069 13893.9430 41.5177 0.0000 24202.8063 -113268.9565 297.8651 -137471.7627 -113212.1961 298.0378 -40.6433 -9.0075 400054.6334 1.6433 1.7827 PRESSURE: 132800 0.946608 -142.333 175.713 -183.603 400.485 -158.549 188.743 -123.754 -142.805 GPRESSURE: 132800 41.7482 -108.661 264.955 -238.462 401.192 -127.554 171.919 -86.615 -99.0934 PRESSAVG: 132800 -5.88653 -24.534 1.58435 -44.7024 -1.63358 -106.14 2.3434 -79.0505 7.38263 GPRESSAVG: 132800 -5.90608 -25.3519 3.49501 -44.537 -0.812477 -105.401 0.65082 -79.6866 6.61338 TIMING: 132800 CPU: 4296.91, 0.032353/step Wall: 4296.91, 0.032353/step, 4.39193 hours remaining, 178.539062 MB of memory in use. ENERGY: 132800 222.4165 667.0772 730.5842 46.1279 -153375.3738 13884.0140 47.4814 0.0000 24382.0791 -113395.5935 300.0714 -137777.6725 -113333.0372 298.5270 86.2091 114.6156 399692.4608 -0.0458 -0.0351 PRESSURE: 133200 -71.8026 -148.741 65.0482 -162.921 243.851 -57.8551 153.825 -49.4121 194.99 GPRESSURE: 133200 -20.3718 -141.643 112.998 -216.153 298.39 -93.6725 170.491 -79.9474 194.56 PRESSAVG: 133200 -50.2594 -19.5055 52.2835 -16.5833 76.7376 16.2991 63.5838 33.5802 3.15379 GPRESSAVG: 133200 -50.2347 -17.7586 52.5441 -17.8013 76.0575 15.3442 62.7399 33.4419 3.73697 TIMING: 133200 CPU: 4309.85, 0.0323532/step Wall: 4309.85, 0.0323532/step, 4.38835 hours remaining, 178.539062 MB of memory in use. ENERGY: 133200 218.8512 685.0247 730.9473 43.2227 -153439.4966 13904.3359 42.4723 0.0000 24337.0418 -113477.6007 299.5171 -137814.6425 -113416.1958 298.4905 122.3464 157.5260 398844.6145 9.8773 9.8533 PRESSURE: 133600 123.675 -68.4343 115.177 -11.5466 105.594 -31.6633 77.0308 -31.7497 -184.915 GPRESSURE: 133600 182.093 -18.1068 89.9296 -15.5789 125.133 38.8286 51.2784 -118.728 -156.245 PRESSAVG: 133600 16.4394 51.5081 1.09873 39.1196 -10.7095 -18.5958 -25.4554 -27.473 23.1851 GPRESSAVG: 133600 16.109 51.1424 0.524113 40.1908 -9.69095 -17.911 -24.5529 -28.2318 22.6448 TIMING: 133600 CPU: 4322.8, 0.0323651/step Wall: 4322.8, 0.0323651/step, 4.38637 hours remaining, 178.539062 MB of memory in use. ENERGY: 133600 232.3766 713.4319 727.5044 44.9088 -153071.7690 13728.4561 42.9724 0.0000 24197.1257 -113384.9931 297.7952 -137582.1188 -113331.7729 297.9986 14.7846 50.3268 398377.2691 9.6383 9.6876 LDB: ============= START OF LOAD BALANCING ============== 4355.68 LDB: ============== END OF LOAD BALANCING =============== 4355.68 LDB: =============== DONE WITH MIGRATION ================ 4355.68 LDB: ============= START OF LOAD BALANCING ============== 4357.3 LDB: ============== END OF LOAD BALANCING =============== 4357.3 LDB: =============== DONE WITH MIGRATION ================ 4357.3 PRESSURE: 134000 -226.978 20.7903 -54.1771 31.8221 -11.7923 27.4899 -87.8042 13.9259 -147.785 GPRESSURE: 134000 -191.103 -42.6596 -34.4209 15.5695 57.1446 7.70511 -70.9502 97.2066 -137.163 PRESSAVG: 134000 -19.0331 -13.417 42.1261 4.54103 18.8657 -51.779 50.8809 -18.4409 -25.1173 GPRESSAVG: 134000 -18.9926 -14.9657 43.4493 4.30736 18.5146 -52.8767 50.8876 -19.2436 -24.5621 TIMING: 134000 CPU: 4335.74, 0.0323605/step Wall: 4335.74, 0.0323605/step, 4.38215 hours remaining, 178.539062 MB of memory in use. ENERGY: 134000 240.3723 710.0689 734.7977 36.0189 -153166.1127 13721.4633 39.4690 0.0000 24128.1556 -113555.7669 296.9464 -137683.9225 -113501.5103 297.8662 -128.8517 -90.3740 399247.1106 -8.4282 -8.3467 PRESSURE: 134400 250.16 -45.237 147.869 -29.0919 113.502 -70.1864 188.077 -51.8712 188.759 GPRESSURE: 134400 301.511 -31.7873 131.121 -44.8855 147.863 25.4453 214.119 -78.3148 202.335 PRESSAVG: 134400 25.5947 -3.97012 37.1147 14.5551 -25.6962 7.15077 38.7616 -16.9718 -17.6055 GPRESSAVG: 134400 26.0688 -0.892218 35.5688 13.4366 -25.4062 7.49316 38.1909 -17.0383 -18.3056 TIMING: 134400 CPU: 4348.68, 0.032354/step Wall: 4348.68, 0.032354/step, 4.37768 hours remaining, 178.539062 MB of memory in use. ENERGY: 134400 239.6001 670.9888 731.8544 51.5816 -153274.5078 13844.6704 44.0610 0.0000 24075.7802 -113615.9714 296.3018 -137691.7516 -113549.1403 297.5180 184.1403 217.2362 397538.7618 -5.9023 -5.8810 PRESSURE: 134800 268.968 -286.508 169.05 -210.032 -225.865 37.4411 181.83 111.749 -327.004 GPRESSURE: 134800 285.617 -253.99 231.17 -164.02 -205.329 -70.9042 117.728 104.027 -263.673 PRESSAVG: 134800 64.3614 -22.7506 25.6974 13.0405 -31.8277 -34.7568 62.2239 -55.0911 -21.082 GPRESSAVG: 134800 64.0019 -24.0192 25.709 14.4416 -32.3514 -34.4185 63.3371 -54.9558 -21.0281 TIMING: 134800 CPU: 4361.63, 0.0323604/step Wall: 4361.63, 0.0323604/step, 4.37494 hours remaining, 178.539062 MB of memory in use. ENERGY: 134800 251.8667 722.5164 732.9990 42.4976 -153199.2444 13598.3378 42.3995 0.0000 24250.0196 -113558.6077 298.4462 -137808.6273 -113497.8388 297.3818 -94.6336 -61.1283 396991.9717 3.8172 3.5408 PRESSURE: 135200 106.068 -5.94997 -53.1158 41.7315 -200.651 -245.383 -76.7576 -175.201 -14.2683 GPRESSURE: 135200 120.931 49.1112 -38.3574 18.4913 -116.685 -215.716 -158.957 -185.936 5.26576 PRESSAVG: 135200 14.18 -23.8021 -50.7079 -26.7187 -77.1821 -41.0718 -68.2425 -7.37141 55.6471 GPRESSAVG: 135200 14.4788 -24.1191 -50.1392 -26.7326 -76.9355 -40.9643 -68.9889 -8.01066 54.8154 TIMING: 135200 CPU: 4374.57, 0.0323651/step Wall: 4374.57, 0.0323651/step, 4.37199 hours remaining, 178.539062 MB of memory in use. ENERGY: 135200 268.3651 722.2323 723.1592 44.1726 -153214.6649 13798.9026 46.6878 0.0000 24250.5139 -113360.6315 298.4522 -137611.1453 -113290.9362 298.3474 -36.2839 3.1706 397858.9316 -2.4517 -2.5471 PRESSURE: 135600 -3.0332 -162.756 95.0352 -219.191 174.677 -86.8122 36.7036 -82.5365 -67.051 GPRESSURE: 135600 46.149 -190.004 91.5869 -177.719 182.7 -77.706 171.374 -120.456 -36.7617 PRESSAVG: 135600 0.526384 13.481 -17.6721 -9.0012 -11.8499 36.241 -14.0208 27.2437 7.11931 GPRESSAVG: 135600 0.146629 13.7968 -17.5267 -9.00628 -12.0447 35.6659 -13.5753 28.3244 7.44824 TIMING: 135600 CPU: 4387.52, 0.0323595/step Wall: 4387.52, 0.0323595/step, 4.36763 hours remaining, 178.539062 MB of memory in use. ENERGY: 135600 241.6613 674.4576 726.1664 34.6216 -153162.9159 13903.6674 47.7606 0.0000 24196.7685 -113337.8125 297.7908 -137534.5810 -113285.3349 298.8731 34.8643 64.0291 400112.4821 -1.4014 -1.4833 LDB: ============= START OF LOAD BALANCING ============== 4420.4 LDB: ============== END OF LOAD BALANCING =============== 4420.4 LDB: =============== DONE WITH MIGRATION ================ 4420.4 LDB: ============= START OF LOAD BALANCING ============== 4422.02 LDB: ============== END OF LOAD BALANCING =============== 4422.02 LDB: =============== DONE WITH MIGRATION ================ 4422.02 PRESSURE: 136000 -221.549 -60.6064 -123.954 -114.766 -102.579 -83.6307 -117.101 -67.2446 104.056 GPRESSURE: 136000 -187.935 -28.4433 -177.407 -108.873 -75.1656 -80.1957 -160.336 -33.5012 138.825 PRESSAVG: 136000 -65.9047 27.6502 60.7324 -23.1992 24.0614 26.4683 52.7018 36.0177 10.6821 GPRESSAVG: 136000 -66.2142 28.8976 60.5461 -24.1323 24.1412 28.0274 51.5204 35.3127 10.8921 TIMING: 136000 CPU: 4400.46, 0.0323676/step Wall: 4400.46, 0.0323676/step, 4.36513 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136000 243.4269 680.0226 711.9496 44.3438 -153377.5342 13885.1535 38.5936 0.0000 24281.2804 -113492.7639 298.8309 -137774.0442 -113439.9922 298.6378 -73.3571 -41.4253 399274.8341 -10.3871 -10.3936 PRESSURE: 136400 -362.18 -37.8894 -0.45911 -28.1577 37.8087 60.0676 -82.4163 -5.43297 -227.67 GPRESSURE: 136400 -339.813 -117.05 -1.39677 15.7963 12.2572 11.7388 -23.3945 53.2704 -122.209 PRESSAVG: 136400 -43.7041 -15.3831 -8.39293 -50.9571 56.7373 -5.96554 0.133393 2.27368 17.9945 GPRESSAVG: 136400 -44.2606 -15.9168 -9.66212 -51.0092 57.5689 -6.58182 1.01632 2.70532 17.5887 TIMING: 136400 CPU: 4413.41, 0.0323626/step Wall: 4413.41, 0.0323626/step, 4.36087 hours remaining, 178.539062 MB of memory in use. ENERGY: 136400 248.0697 704.4045 721.7784 40.4839 -153324.3356 13642.7025 43.3428 0.0000 24355.2430 -113568.3108 299.7411 -137923.5538 -113507.6254 298.7891 -184.0138 -149.9217 397506.4447 10.3425 10.2990 PRESSURE: 136800 20.6886 213.87 -55.4143 155.631 -197.199 -64.8929 -40.2262 -60.0945 -182.179 GPRESSURE: 136800 88.8625 309.949 -68.0284 104.309 -143.353 -7.9769 -76.541 -167.769 -188.266 PRESSAVG: 136800 13.526 36.9989 30.9932 62.64 7.93227 95.2121 44.5313 63.439 0.190915 GPRESSAVG: 136800 14.062 35.38 31.4553 62.5155 7.94988 94.7748 44.2064 64.3129 -0.245498 TIMING: 136800 CPU: 4426.35, 0.0323555/step Wall: 4426.35, 0.0323555/step, 4.3563 hours remaining, 178.539062 MB of memory in use. ENERGY: 136800 221.7370 698.9870 706.7802 39.1584 -153225.1821 13735.2006 41.7640 0.0000 24289.9032 -113491.6519 298.9370 -137781.5550 -113439.8397 298.1226 -119.5632 -80.9188 398840.7426 7.2164 7.2554 PRESSURE: 137200 -33.5591 -9.45474 75.6417 13.3489 35.7526 179.112 132.681 210.309 286.544 GPRESSURE: 137200 -39.8352 13.3519 89.6382 -28.0213 129.912 181.365 51.4479 160.173 288.976 PRESSAVG: 137200 11.1572 1.90808 -15.9245 6.03096 -11.0584 -4.69105 13.1711 20.7606 30.5934 GPRESSAVG: 137200 11.6588 2.03653 -16.0354 7.20075 -11.6572 -4.26662 13.3771 20.3463 30.5091 TIMING: 137200 CPU: 4439.3, 0.0323614/step Wall: 4439.3, 0.0323614/step, 4.35351 hours remaining, 178.539062 MB of memory in use. ENERGY: 137200 221.3464 684.9965 719.4709 49.2484 -153425.3470 13987.0817 41.1306 0.0000 24082.2080 -113639.8645 296.3809 -137722.0725 -113578.6991 298.1633 96.2457 126.3509 397950.4671 10.2307 10.1702 PRESSURE: 137600 -403.116 -110.902 91.3401 -84.4179 58.5714 -130.813 60.34 -93.5849 31.4529 GPRESSURE: 137600 -318.638 -102.436 139.832 -65.1987 95.6826 -59.5398 -9.18765 -35.2237 16.7334 PRESSAVG: 137600 -11.6001 -38.0324 -30.5078 -48.9942 -3.35471 -14.2328 -27.9985 5.977 -17.2705 GPRESSAVG: 137600 -11.6684 -37.4125 -31.1146 -49.4033 -4.01266 -13.8166 -27.061 6.84891 -16.3547 TIMING: 137600 CPU: 4452.24, 0.0323609/step Wall: 4452.24, 0.0323609/step, 4.34985 hours remaining, 178.539062 MB of memory in use. ENERGY: 137600 242.0542 703.2851 747.0068 38.5940 -153140.5442 13757.7078 42.7489 0.0000 23954.1803 -113654.9671 294.8052 -137609.1473 -113598.8996 297.7973 -104.3639 -68.7408 398068.8149 -10.7418 -10.6786 LDB: ============= START OF LOAD BALANCING ============== 4485.12 LDB: ============== END OF LOAD BALANCING =============== 4485.12 LDB: =============== DONE WITH MIGRATION ================ 4485.12 LDB: ============= START OF LOAD BALANCING ============== 4486.75 LDB: ============== END OF LOAD BALANCING =============== 4486.75 LDB: =============== DONE WITH MIGRATION ================ 4486.75 PRESSURE: 138000 -484.706 -170.086 36.8622 -145.597 9.46343 -13.4197 40.6141 -86.8463 -138.292 GPRESSURE: 138000 -472.646 -100.525 191.098 -221.082 11.8004 7.55442 -9.34538 -98.6723 -42.1164 PRESSAVG: 138000 -39.009 -78.218 -21.9446 -56.5576 -17.6943 -46.0845 -25.434 -53.4168 43.02 GPRESSAVG: 138000 -39.4078 -78.9006 -21.5205 -55.8808 -16.7513 -45.5537 -24.9577 -53.6668 42.4175 TIMING: 138000 CPU: 4465.19, 0.0323771/step Wall: 4465.19, 0.0323771/step, 4.34842 hours remaining, 178.539062 MB of memory in use. ENERGY: 138000 241.0294 703.6709 713.8994 37.7734 -153243.2517 13763.1255 47.9872 0.0000 24305.6851 -113430.0808 299.1312 -137735.7659 -113371.4377 297.6587 -204.5117 -167.6540 399832.3593 -4.5611 -4.5805 PRESSURE: 138400 -78.4161 -58.2044 75.5925 -38.4115 -22.5988 101.28 88.8698 70.394 257.955 GPRESSURE: 138400 -1.13722 -69.6326 53.0199 -52.8191 57.386 82.7675 93.5664 69.2185 195.979 PRESSAVG: 138400 -67.8396 -28.0063 -28.0688 0.961017 52.4641 -7.11389 -20.638 -52.0342 -22.1594 GPRESSAVG: 138400 -67.154 -27.9874 -27.3555 -0.514171 52.1738 -8.5064 -22.2354 -52.8725 -22.2186 TIMING: 138400 CPU: 4478.14, 0.0323682/step Wall: 4478.14, 0.0323682/step, 4.34363 hours remaining, 178.539062 MB of memory in use. ENERGY: 138400 256.9272 734.0216 724.4173 43.1758 -153316.2921 13848.7825 40.2279 0.0000 24234.4307 -113434.3092 298.2543 -137668.7399 -113375.9355 297.7575 52.3132 84.0759 397444.2837 -12.5116 -12.3996 PRESSURE: 138800 -384.344 9.83136 60.1973 75.5911 -80.9977 51.1629 91.9711 37.312 -48.5209 GPRESSURE: 138800 -299.881 -49.1076 97.9408 154.652 -70.104 4.70395 25.5677 55.7759 -27.981 PRESSAVG: 138800 10.7917 -57.6011 -11.0927 -37.122 -8.09074 34.5641 -6.72577 35.635 14.5755 GPRESSAVG: 138800 10.5165 -56.9056 -11.4626 -36.344 -8.2541 34.8143 -5.72214 36.3339 15.1169 TIMING: 138800 CPU: 4491.08, 0.0323671/step Wall: 4491.08, 0.0323671/step, 4.33989 hours remaining, 178.539062 MB of memory in use. ENERGY: 138800 268.8442 651.2523 742.6900 45.6129 -153077.6099 13720.0232 37.4639 0.0000 24357.2929 -113254.4306 299.7664 -137611.7235 -113190.8355 298.9048 -171.2877 -132.6553 399446.0551 5.7588 5.7931 PRESSURE: 139200 282.111 -9.31635 106.548 -27.3608 306.638 56.0075 104.378 55.5674 261.844 GPRESSURE: 139200 292.49 34.3598 55.859 -59.1828 319.302 25.9924 66.7925 39.1482 348.095 PRESSAVG: 139200 -48.7279 12.825 15.2911 5.55675 -12.8397 -20.0242 -12.7286 -26.2351 58.0811 GPRESSAVG: 139200 -48.6947 12.3349 15.283 6.91116 -12.4588 -19.7128 -12.0544 -27.2752 57.7736 TIMING: 139200 CPU: 4504.03, 0.0323646/step Wall: 4504.03, 0.0323646/step, 4.33595 hours remaining, 178.539062 MB of memory in use. ENERGY: 139200 231.3249 712.2046 710.0570 43.6071 -153395.0808 14113.6228 44.5658 0.0000 24286.3295 -113253.3691 298.8930 -137539.6986 -113197.1918 299.4468 283.5311 319.9625 397625.3016 -1.1622 -1.1266 PRESSURE: 139600 -158.282 20.2708 0.806524 -30.3325 -214.786 10.0502 108.968 131.78 91.51 GPRESSURE: 139600 -131.556 33.8847 -32.2631 -26.9102 -184.633 21.7145 230.065 82.706 128.434 PRESSAVG: 139600 -44.7307 -12.2066 -15.2342 -20.5741 29.8445 -13.8229 -7.72818 15.7708 22.8038 GPRESSAVG: 139600 -44.7926 -11.4808 -14.957 -21.8615 29.8955 -13.8614 -7.95369 16.6297 22.8232 TIMING: 139600 CPU: 4516.98, 0.0323728/step Wall: 4516.98, 0.0323728/step, 4.33346 hours remaining, 178.539062 MB of memory in use. ENERGY: 139600 251.6927 662.0722 722.1339 47.1627 -152906.2934 13517.8328 53.3696 0.0000 24301.1622 -113350.8673 299.0756 -137652.0294 -113294.4058 298.8813 -93.8527 -62.5849 397486.9152 2.6392 2.6420 LDB: ============= START OF LOAD BALANCING ============== 4549.87 LDB: ============== END OF LOAD BALANCING =============== 4549.87 LDB: =============== DONE WITH MIGRATION ================ 4549.87 LDB: ============= START OF LOAD BALANCING ============== 4551.49 LDB: ============== END OF LOAD BALANCING =============== 4551.49 LDB: =============== DONE WITH MIGRATION ================ 4551.49 PRESSURE: 140000 -11.651 -64.9718 112.978 -110.848 -20.9622 -12.4345 98.1901 14.8665 -17.6441 GPRESSURE: 140000 58.236 -24.0881 146.158 -135.927 -21.0773 44.4525 36.0793 -57.847 -8.16578 PRESSAVG: 140000 29.1664 -33.9955 -45.7497 -25.4453 17.9808 -13.9675 -23.803 12.9903 -37.9032 GPRESSAVG: 140000 29.4064 -34.3624 -45.4324 -25.6263 17.39 -13.877 -24.5754 12.5091 -37.7998 TIMING: 140000 CPU: 4529.93, 0.0323811/step Wall: 4529.93, 0.0323811/step, 4.33097 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 218.7032 685.7903 725.6771 38.5319 -152946.0044 13762.8886 48.1541 0.0000 24334.3231 -113131.9361 299.4837 -137466.2592 -113069.2032 299.5931 -16.7524 9.6643 399438.6653 3.0814 2.9989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 140400 -324.13 -49.9496 146.603 -113.364 -87.0964 3.25832 47.533 -75.8551 -141.067 GPRESSURE: 140400 -305.156 -94.1311 121.063 -148.279 -51.0532 -101.737 89.4733 -13.3646 -99.2325 PRESSAVG: 140400 18.0928 36.652 1.37146 -3.64536 75.2652 14.9197 -28.4611 -10.774 -73.6994 GPRESSAVG: 140400 17.736 36.2469 -0.100425 -3.5492 76.2279 14.5722 -26.7104 -10.3267 -74.5022 TIMING: 140400 CPU: 4542.96, 0.0325785/step Wall: 4542.96, 0.0325785/step, 4.35375 hours remaining, 178.539062 MB of memory in use. ENERGY: 140400 231.4904 703.2716 719.4257 44.5923 -152638.2940 13462.0685 51.7629 0.0000 24230.2400 -113195.4425 298.2027 -137425.6825 -113135.8938 299.0538 -184.0980 -151.8138 399252.9697 6.5528 6.4872 PRESSURE: 140800 -82.8586 -235.736 -10.955 -148.733 113.991 -64.215 59.7845 -29.3762 -71.5563 GPRESSURE: 140800 -45.6445 -227.014 10.555 -84.8052 104.309 -41.8062 67.4588 6.08083 -1.82313 PRESSAVG: 140800 36.9995 -26.8927 23.3114 -21.7371 -48.6706 36.0409 34.1209 -3.75233 -28.8706 GPRESSAVG: 140800 37.904 -26.4472 21.7798 -22.9877 -49.704 36.115 34.2295 -3.14577 -29.0614 TIMING: 140800 CPU: 4555.92, 0.0323818/step Wall: 4555.92, 0.0323818/step, 4.32387 hours remaining, 178.539062 MB of memory in use. ENERGY: 140800 226.5783 723.6680 719.7974 36.4608 -152829.3507 13654.8495 43.6113 0.0000 24245.2933 -113179.0920 298.3880 -137424.3854 -113125.2965 298.8079 -13.4746 18.9471 399427.6998 -13.5139 -13.6205 PRESSURE: 141200 -148.18 122.407 -234.641 72.0455 -164.369 -111.041 -217.3 -19.7229 -95.7528 GPRESSURE: 141200 -145.061 119.116 -237.678 157.296 -122.163 -52.3959 -245.849 -92.6558 -57.1258 PRESSAVG: 141200 14.8374 32.088 -8.71177 -21.6917 -44.2332 7.25774 4.45898 38.2421 16.8328 GPRESSAVG: 141200 14.3327 30.2556 -6.67273 -19.7836 -44.1641 6.77577 3.1407 35.9595 17.2071 TIMING: 141200 CPU: 4568.86, 0.0323715/step Wall: 4568.86, 0.0323714/step, 4.31889 hours remaining, 178.539062 MB of memory in use. ENERGY: 141200 252.7012 723.0512 721.8413 35.1199 -152742.8412 13645.7329 46.8890 0.0000 24403.0716 -112914.4342 300.3298 -137317.5058 -112854.6610 299.7041 -136.1006 -108.1168 399945.0266 -4.1877 -4.2081 PRESSURE: 141600 -57.0495 70.775 -233.665 139.756 -16.5528 -127.343 -295.09 -116.934 -168.894 GPRESSURE: 141600 -1.26308 139.658 -229.936 64.4715 -23.4369 0.340747 -356.551 -118.599 -111.741 PRESSAVG: 141600 53.3217 5.98599 -10.0188 -1.45712 -8.50796 -25.7072 8.72795 -7.61597 -33.6748 GPRESSAVG: 141600 53.5467 7.84736 -9.72594 -2.99288 -8.62908 -25.8394 7.61592 -6.06672 -33.6434 TIMING: 141600 CPU: 4581.81, 0.0323702/step Wall: 4581.81, 0.0323702/step, 4.31512 hours remaining, 178.539062 MB of memory in use. ENERGY: 141600 220.2097 696.4540 721.5176 47.1178 -152524.3296 13561.8763 44.2134 0.0000 24215.9056 -113017.0351 298.0263 -137232.9407 -112956.2884 299.8607 -80.8320 -45.4804 399991.7404 3.7130 3.7581 LDB: ============= START OF LOAD BALANCING ============== 4614.71 LDB: ============== END OF LOAD BALANCING =============== 4614.71 LDB: =============== DONE WITH MIGRATION ================ 4614.71 LDB: ============= START OF LOAD BALANCING ============== 4616.33 LDB: ============== END OF LOAD BALANCING =============== 4616.33 LDB: =============== DONE WITH MIGRATION ================ 4616.33 PRESSURE: 142000 -17.7916 -242.84 -171.792 -201.126 -349.9 -287.971 -219.957 -223.316 -157.307 GPRESSURE: 142000 -19.9007 -252.137 -73.6304 -199.828 -268.054 -265.549 -206.581 -171.538 -145.953 PRESSAVG: 142000 -4.31234 4.60051 -45.5587 9.55653 22.8469 -1.242 -41.1642 -35.1003 -32.4601 GPRESSAVG: 142000 -4.74006 3.80487 -45.2738 10.2608 23.3738 -1.45642 -39.3968 -34.4873 -31.9982 TIMING: 142000 CPU: 4594.77, 0.0323986/step Wall: 4594.77, 0.0323986/step, 4.31532 hours remaining, 178.539062 MB of memory in use. ENERGY: 142000 237.6494 655.7241 719.3251 39.5355 -152866.1404 13655.4014 52.9450 0.0000 24520.8574 -112984.7025 301.7794 -137505.5600 -112924.9923 300.3781 -174.9996 -144.6360 400129.8871 -4.6418 -4.4548 PRESSURE: 142400 241.261 220.189 32.8164 140.816 -221.564 -357.732 41.339 -260.795 304.811 GPRESSURE: 142400 261.198 191.489 -45.7251 106.287 -144.87 -339.55 42.1667 -220.542 325.199 PRESSAVG: 142400 61.1349 30.7549 11.0589 21.4846 18.4683 -36.396 -23.6655 -31.7143 -68.9834 GPRESSAVG: 142400 61.8024 31.5183 10.0712 21.6146 18.4472 -36.3671 -23.3486 -33.2492 -69.221 TIMING: 142400 CPU: 4607.72, 0.032374/step Wall: 4607.72, 0.032374/step, 4.30844 hours remaining, 178.539062 MB of memory in use. ENERGY: 142400 243.4801 667.6208 718.7241 35.8703 -152845.2922 13876.3151 41.5487 0.0000 24300.6529 -112961.0803 299.0693 -137261.7332 -112899.8045 299.6698 108.1691 147.1755 400566.2475 3.5399 3.6762 PRESSURE: 142800 140.528 15.3446 8.03331 -16.1954 -155.282 68.6075 89.8793 12.7074 119.62 GPRESSURE: 142800 140.738 43.3118 -55.0998 -136.036 -120.895 79.6412 61.6306 74.9184 177.998 PRESSAVG: 142800 40.5285 -7.10157 15.2119 -6.53855 25.1878 -35.0161 18.7179 -27.9665 -61.7927 GPRESSAVG: 142800 40.1518 -6.67367 15.3276 -7.40217 25.3995 -34.1396 17.3732 -28.3237 -61.4484 TIMING: 142800 CPU: 4620.66, 0.0323564/step Wall: 4620.66, 0.0323564/step, 4.3025 hours remaining, 178.539062 MB of memory in use. ENERGY: 142800 244.5579 716.5707 709.7584 48.0387 -153021.0398 13876.3218 53.3886 0.0000 24346.5601 -113025.8436 299.6343 -137372.4037 -112973.4512 299.8131 34.9552 65.9472 399157.4106 1.3079 1.3676 PRESSURE: 143200 -165.173 36.862 76.3697 52.9978 193.208 -27.2811 97.0696 -101.113 182.702 GPRESSURE: 143200 -54.5657 65.5879 52.6247 68.868 183.304 -3.15738 107.412 -68.6009 183.524 PRESSAVG: 143200 -17.9204 -40.8188 -23.2605 -36.3612 -13.9213 44.9614 13.8754 -14.0496 3.7605 GPRESSAVG: 143200 -17.3645 -40.8825 -24.1421 -35.1788 -13.6359 43.1198 15.5225 -13.1374 3.60373 TIMING: 143200 CPU: 4633.61, 0.0323597/step Wall: 4633.61, 0.0323597/step, 4.29934 hours remaining, 178.539062 MB of memory in use. ENERGY: 143200 243.9290 674.7027 704.8659 38.1283 -152973.5323 13831.2123 47.7417 0.0000 24236.8633 -113196.0892 298.2842 -137432.9525 -113137.9219 299.3105 70.2457 104.0873 399880.9075 -9.3604 -9.1322 PRESSURE: 143600 380.231 4.56152 0.614379 23.2373 -73.5025 -149.471 12.4906 -121.898 -41.1468 GPRESSURE: 143600 419.528 65.5184 -44.2927 -111.127 -31.023 -117.558 -33.8635 -118.439 -23.4769 PRESSAVG: 143600 -14.2899 -74.0685 -15.9996 -73.4765 -22.3905 -3.71825 2.74846 14.2389 36.6593 GPRESSAVG: 143600 -15.1607 -73.6018 -14.8005 -74.7667 -22.2086 -2.87406 2.61359 13.448 37.0823 TIMING: 143600 CPU: 4646.55, 0.0323653/step Wall: 4646.55, 0.0323653/step, 4.2965 hours remaining, 178.539062 MB of memory in use. ENERGY: 143600 218.8049 656.7679 716.2510 47.3433 -152795.4840 13750.1022 48.7898 0.0000 24424.0833 -112933.3416 300.5884 -137357.4249 -112871.5327 299.6388 88.5272 121.6761 398438.6554 -0.0070 -0.0957 LDB: ============= START OF LOAD BALANCING ============== 4679.44 LDB: ============== END OF LOAD BALANCING =============== 4679.44 LDB: =============== DONE WITH MIGRATION ================ 4679.44 LDB: ============= START OF LOAD BALANCING ============== 4681.06 LDB: ============== END OF LOAD BALANCING =============== 4681.06 LDB: =============== DONE WITH MIGRATION ================ 4681.06 PRESSURE: 144000 -256.468 -271.439 9.69236 -195.388 114.513 -133.266 36.6505 -148.193 -198.808 GPRESSURE: 144000 -307.458 -274.498 -81.6736 -137.979 175.288 -63.9587 76.3313 -167.264 -120.549 PRESSAVG: 144000 60.0347 -11.185 -3.44765 -24.7574 -7.49099 -40.2316 13.4885 -28.1598 -31.1705 GPRESSAVG: 144000 60.3852 -10.9456 -3.25725 -24.5036 -7.88828 -39.7098 12.5569 -27.4252 -31.2547 TIMING: 144000 CPU: 4659.5, 0.032357/step Wall: 4659.5, 0.032357/step, 4.29179 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144000 232.1407 709.8948 720.4937 37.0380 -152699.7026 13585.0414 43.0442 0.0000 24552.7664 -112819.2833 302.1721 -137372.0497 -112759.5301 299.9961 -113.5874 -84.2396 399655.6823 7.1244 7.0807 PRESSURE: 144400 -160.893 -71.4611 140.234 -60.6673 28.4339 -50.5558 211.192 3.49137 409.714 GPRESSURE: 144400 -148.739 -113.412 139.79 -53.8237 96.6398 22.5565 163.316 -12.2023 421.346 PRESSAVG: 144400 -101.029 -17.8852 44.7859 1.41144 65.3983 -31.2523 50.291 -28.1066 18.4949 GPRESSAVG: 144400 -100.992 -18.6002 44.0389 1.39696 65.2226 -31.8326 50.2813 -27.2414 18.7202 TIMING: 144400 CPU: 4672.44, 0.0323599/step Wall: 4672.44, 0.0323599/step, 4.28858 hours remaining, 178.539062 MB of memory in use. ENERGY: 144400 238.1984 723.4734 713.4814 45.0054 -152686.7773 13752.8797 40.5707 0.0000 24269.1118 -112904.0566 298.6811 -137173.1684 -112849.1881 300.8855 92.4184 123.0823 399046.0832 -5.7119 -5.6832 PRESSURE: 144800 -24.1024 -8.06261 60.4857 -17.896 -200.981 -97.3366 19.2219 -46.6062 36.7647 GPRESSURE: 144800 8.75814 77.2195 89.5086 -33.6311 -192.422 -143.154 82.3687 48.3487 103.55 PRESSAVG: 144800 76.3533 -40.3776 14.9627 -43.4148 -29.8419 -9.73293 12.8716 -25.2161 -8.05713 GPRESSAVG: 144800 76.1806 -39.3519 15.4826 -43.3702 -30.133 -9.58112 13.933 -24.713 -7.86114 TIMING: 144800 CPU: 4685.39, 0.0323605/step Wall: 4685.39, 0.0323605/step, 4.28507 hours remaining, 178.539062 MB of memory in use. ENERGY: 144800 256.7326 689.5099 709.4888 41.3190 -152843.2038 13642.4287 39.0854 0.0000 24503.5280 -112961.1113 301.5661 -137464.6393 -112900.2090 300.5561 -62.7729 -26.7046 398261.7200 12.8181 12.7288 PRESSURE: 145200 -19.5373 -137.3 121.564 -141.395 -266.426 -54.4386 56.427 -40.384 -3.6623 GPRESSURE: 145200 2.2717 -217.971 202.329 -207.538 -234.611 -165.793 -32.0367 67.3689 38.9949 PRESSAVG: 145200 29.0438 -60.4665 13.4361 -50.3838 -63.1087 -75.3871 -4.1497 -40.0241 54.132 GPRESSAVG: 145200 29.1592 -60.7675 13.6549 -50.5679 -62.7689 -75.4233 -4.87248 -40.3974 53.8676 TIMING: 145200 CPU: 4698.33, 0.0323664/step Wall: 4698.33, 0.0323664/step, 4.28225 hours remaining, 178.539062 MB of memory in use. ENERGY: 145200 236.0771 686.1007 719.9394 36.6079 -152442.1927 13519.2813 39.7835 0.0000 24216.0494 -112988.3534 298.0281 -137204.4028 -112931.4532 299.9766 -96.5418 -64.4482 399650.4073 6.6890 6.7526 PRESSURE: 145600 -344.91 -25.1293 -130.431 6.97903 -77.4794 82.87 -108.214 120.853 -154.69 GPRESSURE: 145600 -247.692 -119.493 -106.191 53.2427 -92.4714 97.7902 -137.914 95.8451 -139.331 PRESSAVG: 145600 -38.122 -19.0239 12.4887 19.5753 41.1661 -4.21981 43.3989 8.15108 32.4146 GPRESSAVG: 145600 -38.4137 -18.0771 13.1096 19.747 40.8969 -4.1709 43.9636 7.39949 32.6587 TIMING: 145600 CPU: 4711.29, 0.0323833/step Wall: 4711.29, 0.0323833/step, 4.28089 hours remaining, 178.539062 MB of memory in use. ENERGY: 145600 233.6914 706.1218 726.9430 43.6231 -152824.6123 13509.9978 47.4022 0.0000 24435.1050 -113121.7279 300.7240 -137556.8329 -113064.6511 299.6398 -192.3600 -159.8315 397990.3506 11.8196 11.7140 LDB: ============= START OF LOAD BALANCING ============== 4744.17 LDB: ============== END OF LOAD BALANCING =============== 4744.17 LDB: =============== DONE WITH MIGRATION ================ 4744.17 LDB: ============= START OF LOAD BALANCING ============== 4745.79 LDB: ============== END OF LOAD BALANCING =============== 4745.79 LDB: =============== DONE WITH MIGRATION ================ 4745.79 PRESSURE: 146000 -4.07224 95.2851 -75.0843 147.92 -24.9035 107.2 -64.4999 20.5399 -146.737 GPRESSURE: 146000 45.955 5.59707 -104.761 138.487 -0.463176 227.134 -40.7757 -36.5038 -100.111 PRESSAVG: 146000 50.2825 48.2116 -12.9754 26.3585 -4.28179 74.5718 -47.8815 42.3591 -37.2214 GPRESSAVG: 146000 50.4446 46.5769 -13.6001 26.9525 -3.55427 73.911 -48.2502 42.6478 -37.6528 TIMING: 146000 CPU: 4724.23, 0.0323684/step Wall: 4724.23, 0.0323684/step, 4.27533 hours remaining, 178.539062 MB of memory in use. ENERGY: 146000 216.4985 680.4635 730.6886 43.1352 -152917.8505 13615.0454 46.6911 0.0000 24377.6555 -113207.6727 300.0170 -137585.3282 -113148.6658 299.3903 -58.5710 -18.2064 398258.4616 2.9264 3.0792 PRESSURE: 146400 -239.702 14.2264 144.108 50.0701 -125.263 166.871 142.379 126.25 52.4886 GPRESSURE: 146400 -160.576 24.2778 10.2109 54.7719 -80.0825 100.057 162.771 156.429 33.8494 PRESSAVG: 146400 2.3018 -21.8127 90.0593 -22.7176 14.4774 48.0894 46.297 44.5083 -39.3331 GPRESSAVG: 146400 2.18807 -21.735 90.2342 -22.4338 14.1555 48.4579 45.5334 44.4364 -39.3142 TIMING: 146400 CPU: 4737.18, 0.0323591/step Wall: 4737.18, 0.0323591/step, 4.2705 hours remaining, 178.539062 MB of memory in use. ENERGY: 146400 237.8149 656.4250 727.4942 39.5415 -152605.8033 13423.5242 41.2560 0.0000 24355.8185 -113123.9290 299.7482 -137479.7475 -113073.1430 298.8393 -104.1589 -68.9364 398136.6842 -7.5180 -7.6569 PRESSURE: 146800 0.705638 -9.64959 -42.5052 -18.6118 276.735 -14.7487 -40.4955 -38.6798 135.212 GPRESSURE: 146800 50.4556 72.5728 -18.4698 17.3068 272.293 74.6862 52.1744 -72.8113 193.855 PRESSAVG: 146800 0.879666 33.5967 13.2216 24.9441 24.8764 34.6767 29.136 23.5396 -47.6038 GPRESSAVG: 146800 0.699479 34.3189 14.2918 25.3413 24.8292 34.8786 29.2533 23.584 -47.6345 TIMING: 146800 CPU: 4750.12, 0.0323662/step Wall: 4750.12, 0.0323662/step, 4.26785 hours remaining, 178.539062 MB of memory in use. ENERGY: 146800 230.9105 682.6083 715.4234 42.6330 -153057.7544 13998.0783 41.8765 0.0000 24176.4013 -113169.8231 297.5401 -137346.2245 -113116.2045 299.7761 137.5510 172.2011 399934.4791 -7.2826 -7.3686 PRESSURE: 147200 64.2871 -14.5854 -34.7182 -2.15313 186.973 67.3079 -48.5103 66.0898 -110.12 GPRESSURE: 147200 130.625 -189.269 -95.0648 17.1213 229.924 -29.0719 -68.6414 62.1912 -112.711 PRESSAVG: 147200 -79.6047 26.086 -76.0526 4.65404 61.3599 -33.7701 -30.0391 -25.9399 -9.69681 GPRESSAVG: 147200 -80.035 26.4961 -76.8578 4.22693 61.8388 -34.0661 -29.3427 -25.3404 -9.52772 TIMING: 147200 CPU: 4763.07, 0.0323791/step Wall: 4763.07, 0.0323791/step, 4.26595 hours remaining, 178.539062 MB of memory in use. ENERGY: 147200 254.5933 667.6525 709.4687 39.5483 -152889.1945 13756.6187 43.2850 0.0000 24318.4174 -113099.6106 299.2879 -137418.0279 -113045.3723 299.3250 47.0470 82.6123 398591.7703 -9.3139 -9.2413 PRESSURE: 147600 417.038 50.372 -84.1097 42.6183 -359.773 -71.2196 -68.335 -108.377 -210.349 GPRESSURE: 147600 408.962 -44.7164 -30.4197 32.1587 -260.392 -129.005 -9.50585 -138.557 -209.497 PRESSAVG: 147600 23.187 50.5176 8.26682 58.6915 -1.60711 -5.0007 -14.7657 -9.47859 -4.83781 GPRESSAVG: 147600 22.5637 49.5164 7.15693 58.9827 -1.35788 -5.19607 -14.7372 -10.0732 -5.29844 TIMING: 147600 CPU: 4776.03, 0.032385/step Wall: 4776.03, 0.032385/step, 4.26312 hours remaining, 178.539062 MB of memory in use. ENERGY: 147600 221.9523 678.4836 720.9489 43.5120 -152992.8199 13731.7032 42.4674 0.0000 24325.7732 -113227.9792 299.3785 -137553.7524 -113176.7911 299.6539 -51.0281 -20.3089 399395.4490 5.5807 5.3024 LDB: ============= START OF LOAD BALANCING ============== 4808.92 LDB: ============== END OF LOAD BALANCING =============== 4808.92 LDB: =============== DONE WITH MIGRATION ================ 4808.92 LDB: ============= START OF LOAD BALANCING ============== 4810.54 LDB: ============== END OF LOAD BALANCING =============== 4810.54 LDB: =============== DONE WITH MIGRATION ================ 4810.54 PRESSURE: 148000 134.205 -87.9435 172.917 -19.7288 52.5087 -36.5985 178.473 -27.7352 165.216 GPRESSURE: 148000 167.623 -131.863 153.39 54.4197 92.8425 -36.8165 169.708 33.9416 193.966 PRESSAVG: 148000 20.9792 -4.30864 -1.33104 -11.2461 -15.0084 9.11116 -2.89193 13.1646 -14.9392 GPRESSAVG: 148000 21.316 -4.70496 -0.374404 -10.6849 -15.3676 9.85423 -3.47163 12.1098 -14.8286 TIMING: 148000 CPU: 4788.98, 0.0323868/step Wall: 4788.98, 0.0323868/step, 4.25976 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 148000 214.6074 702.6230 707.4300 35.3043 -153330.7383 13915.8086 52.5494 0.0000 24566.8754 -113135.5401 302.3457 -137702.4156 -113077.8862 299.6236 117.3101 151.4772 398443.5159 -2.9894 -2.9601 PRESSURE: 148400 -56.1992 247.195 95.6033 192.554 -96.9833 -110.746 103.531 -96.3443 -53.7817 GPRESSURE: 148400 10.0186 132.995 59.0111 177.19 -91.1895 -111.452 51.2518 -32.3217 -15.9356 PRESSAVG: 148400 8.6695 10.796 13.4902 4.55849 26.2838 -3.99299 -22.1793 8.44926 -14.602 GPRESSAVG: 148400 8.5339 11.0835 13.2985 4.59026 26.0458 -4.31292 -22.9874 8.09022 -14.3372 TIMING: 148400 CPU: 4801.93, 0.0323727/step Wall: 4801.93, 0.0323727/step, 4.25431 hours remaining, 178.539062 MB of memory in use. ENERGY: 148400 216.2952 704.5266 708.5881 43.1596 -152949.7638 13753.5543 41.1149 0.0000 24203.3552 -113279.1700 297.8719 -137482.5252 -113223.1537 299.4863 -68.9881 -32.3688 399400.1195 6.7838 6.7475 PRESSURE: 148800 -133.051 -152.436 74.2093 -196.613 -47.8611 -69.6204 15.4033 -96.2461 -196.163 GPRESSURE: 148800 -161.999 -244.388 91.2923 -203.246 8.93761 -77.3148 -59.4126 20.0187 -138.126 PRESSAVG: 148800 -13.5804 -22.3421 6.19535 -42.1399 25.1927 -48.2633 29.7521 -20.2282 -5.63442 GPRESSAVG: 148800 -13.234 -22.5094 5.69136 -43.0323 26.0832 -46.4658 30.7503 -20.1881 -6.8769 TIMING: 148800 CPU: 4814.89, 0.0324022/step Wall: 4814.89, 0.0324022/step, 4.25459 hours remaining, 178.539062 MB of memory in use. ENERGY: 148800 243.3418 647.5646 701.8745 34.7022 -152710.4252 13522.0196 44.4474 0.0000 24153.8921 -113362.5829 297.2631 -137516.4751 -113303.4555 298.4936 -125.6918 -97.0625 398311.2472 1.9926 1.9908 PRESSURE: 149200 173.556 12.4556 -192.706 -8.90012 41.9176 2.81946 -179.568 -115.434 -17.2815 GPRESSURE: 149200 257.567 -112.467 -228.989 66.9759 15.3103 -39.4276 -299.096 -81.8893 4.66175 PRESSAVG: 149200 -16.2898 88.0963 23.9255 55.8603 55.3829 -33.9314 -31.7669 -66.1064 -16.2715 GPRESSAVG: 149200 -15.8677 88.6229 24.6386 56.1138 54.9465 -35.5307 -30.637 -65.8447 -16.3659 TIMING: 149200 CPU: 4827.85, 0.0324041/step Wall: 4827.85, 0.0324041/step, 4.25123 hours remaining, 178.539062 MB of memory in use. ENERGY: 149200 219.2405 699.7908 729.3545 45.3986 -152855.7475 13733.2396 48.7236 0.0000 24144.5143 -113235.4856 297.1477 -137379.9999 -113181.7583 297.5984 66.0640 92.5129 398619.7993 7.6072 7.5710 PRESSURE: 149600 169.081 41.7552 23.7181 -13.4662 118.031 14.3349 66.7476 60.4684 -1.37504 GPRESSURE: 149600 118.054 105.871 178.292 26.6427 190.434 -10.7299 73.3877 111.092 68.6255 PRESSAVG: 149600 15.0884 24.4636 -19.0183 -4.31226 14.25 5.71303 13.7782 5.23342 -9.22451 GPRESSAVG: 149600 14.9401 24.8888 -18.4475 -4.6176 13.5788 4.98815 12.5779 5.47539 -8.67786 TIMING: 149600 CPU: 4840.81, 0.0323953/step Wall: 4840.81, 0.0323953/step, 4.24648 hours remaining, 178.539062 MB of memory in use. ENERGY: 149600 219.7485 710.0575 712.1175 41.7055 -153042.2068 13768.7577 43.8192 0.0000 24327.6362 -113218.3648 299.4014 -137546.0009 -113166.9487 298.6361 95.2457 125.7043 397462.3881 6.7046 6.6137 LDB: ============= START OF LOAD BALANCING ============== 4873.7 LDB: ============== END OF LOAD BALANCING =============== 4873.7 LDB: =============== DONE WITH MIGRATION ================ 4873.7 LDB: ============= START OF LOAD BALANCING ============== 4875.32 LDB: ============== END OF LOAD BALANCING =============== 4875.32 LDB: =============== DONE WITH MIGRATION ================ 4875.32 PRESSURE: 150000 60.3558 186.498 -107.795 176.435 -142.224 58.6816 -131.915 -23.4824 -123.185 GPRESSURE: 150000 129.444 109.548 -91.5562 165.475 -131.133 100.438 -66.0684 -90.9868 -85.9205 PRESSAVG: 150000 5.90839 31.6815 -12.412 1.11308 -42.6748 20.3635 -32.0504 -16.5699 -11.3235 GPRESSAVG: 150000 5.86695 31.7407 -13.1412 2.01621 -43.1647 21.8173 -31.5872 -17.4732 -10.7165 TIMING: 150000 CPU: 4853.77, 0.0323958/step Wall: 4853.77, 0.0323958/step, 4.24295 hours remaining, 178.539062 MB of memory in use. ENERGY: 150000 226.7697 677.1633 704.8936 31.4621 -152600.4296 13586.7136 43.1682 0.0000 24386.3079 -112943.9513 300.1235 -137330.2592 -112881.8706 299.7303 -68.3510 -29.2031 400337.0926 -16.0300 -16.0048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 150400 -121.506 14.6164 143.873 74.1385 -138.168 -162.757 198.812 -141.892 -124.39 GPRESSURE: 150400 -108.333 65.532 262.498 91.0479 -114.403 -229.727 173.994 -55.6954 -55.6933 PRESSAVG: 150400 39.8823 5.57253 15.5733 33.4946 -28.9432 -42.4434 10.1894 -26.9296 -41.7783 GPRESSAVG: 150400 39.7273 5.50587 16.5072 33.3012 -28.3434 -43.6362 9.11353 -27.2057 -42.2868 TIMING: 150400 CPU: 4866.8, 0.0325686/step Wall: 4866.8, 0.0325686/step, 4.26196 hours remaining, 178.539062 MB of memory in use. ENERGY: 150400 224.5461 714.3029 712.6959 43.1700 -152975.4801 13671.2909 46.6124 0.0000 24541.1537 -113021.7081 302.0292 -137562.8618 -112961.8674 299.2886 -128.0210 -92.8097 400113.3810 -10.2797 -10.3009 PRESSURE: 150800 271.577 -147.032 161.806 -195.794 -119.148 192.218 177.648 186.248 -112.523 GPRESSURE: 150800 300.704 -166.068 211.774 -239.675 -146.301 256.032 115.961 145.987 6.14621 PRESSAVG: 150800 -6.03778 -7.54843 -11.0884 4.46865 -71.5939 33.4476 -7.89396 -3.53314 76.2458 GPRESSAVG: 150800 -5.89699 -8.45671 -12.3556 3.17564 -72.3536 34.6657 -7.2121 -2.23024 77.2558 TIMING: 150800 CPU: 4879.75, 0.0323848/step Wall: 4879.75, 0.0323848/step, 4.23431 hours remaining, 178.539062 MB of memory in use. ENERGY: 150800 235.9659 712.3415 730.1587 38.7493 -152955.7181 13754.6040 46.0622 0.0000 24218.4939 -113219.3427 298.0582 -137437.8365 -113160.5514 298.8590 13.3021 53.5165 398344.2036 -0.4620 -0.3316 PRESSURE: 151200 277.052 -6.70998 155.239 31.5715 489.965 -2.23953 135.188 -9.83611 -0.451261 GPRESSURE: 151200 338.786 -48.3873 110.598 23.8632 519.191 -35.1517 148.928 29.9922 -0.0374318 PRESSAVG: 151200 1.32817 10.8244 -10.6635 3.74051 2.29744 46.4089 16.6256 84.3409 -18.6053 GPRESSAVG: 151200 2.00552 11.6254 -9.51233 4.30044 3.35339 45.6717 16.0834 84.5158 -20.0974 TIMING: 151200 CPU: 4892.71, 0.032392/step Wall: 4892.71, 0.032392/step, 4.23166 hours remaining, 178.539062 MB of memory in use. ENERGY: 151200 209.8065 699.1877 724.0958 42.1614 -153106.2147 13897.5593 43.6684 0.0000 24371.0001 -113118.7354 299.9351 -137489.7355 -113056.7687 299.1931 255.5220 285.9797 397579.2202 -4.9932 -4.9128 PRESSURE: 151600 -275.212 30.7128 -110.86 104.327 -214.303 -2.00969 -71.6077 14.5172 95.5905 GPRESSURE: 151600 -238.555 116.104 -99.9775 34.9122 -206.7 -74.1139 33.3628 -25.3858 153.972 PRESSAVG: 151600 28.3581 -14.8777 5.72624 11.4038 17.0839 44.2888 -1.52593 8.76186 5.39274 GPRESSAVG: 151600 27.5186 -14.5084 5.84991 12.1678 17.2037 44.0289 -0.869865 8.02968 6.11213 TIMING: 151600 CPU: 4905.66, 0.0323782/step Wall: 4905.66, 0.0323782/step, 4.22626 hours remaining, 178.539062 MB of memory in use. ENERGY: 151600 237.2825 689.9174 725.8871 46.4683 -152425.1911 13540.1898 47.0502 0.0000 24274.9850 -112863.4107 298.7534 -137138.3957 -112807.4284 300.5427 -131.3081 -97.0944 399564.9134 16.9449 16.9448 LDB: ============= START OF LOAD BALANCING ============== 4938.56 LDB: ============== END OF LOAD BALANCING =============== 4938.56 LDB: =============== DONE WITH MIGRATION ================ 4938.56 LDB: ============= START OF LOAD BALANCING ============== 4940.18 LDB: ============== END OF LOAD BALANCING =============== 4940.18 LDB: =============== DONE WITH MIGRATION ================ 4940.18 PRESSURE: 152000 77.78 -33.1216 -20.4689 59.1937 -107.362 115.08 -13.6809 135.227 16.3338 GPRESSURE: 152000 21.387 10.5063 -35.2253 30.3607 29.8245 70.8461 5.99727 119.831 49.0263 PRESSAVG: 152000 34.7698 1.28068 -18.4118 2.55055 -54.6001 3.94137 -13.3298 34.2775 -9.41139 GPRESSAVG: 152000 35.2676 0.65831 -18.5822 3.22296 -54.6623 4.01032 -14.2888 34.1951 -9.70935 TIMING: 152000 CPU: 4918.62, 0.0324056/step Wall: 4918.62, 0.0324056/step, 4.22623 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152000 221.2626 660.8920 721.5875 35.4273 -152816.3689 13798.8672 43.7965 0.0000 24317.6958 -113016.8400 299.2791 -137334.5358 -112951.8566 299.9881 -4.4162 33.4126 399465.7581 -9.7472 -9.7013 PRESSURE: 152400 -33.147 -113.86 29.6097 -83.2217 62.2824 -25.9965 117.789 49.0964 149.935 GPRESSURE: 152400 24.1269 -52.1977 51.967 -202.013 106.49 39.4756 159.708 -9.91037 132.723 PRESSAVG: 152400 -19.2482 -13.5914 35.108 11.5569 23.5182 14.8493 49.2431 20.4715 5.47827 GPRESSAVG: 152400 -19.1877 -12.3864 35.737 10.2388 23.1891 15.5002 48.4834 20.6204 6.06368 TIMING: 152400 CPU: 4931.57, 0.0323683/step Wall: 4931.57, 0.0323683/step, 4.21777 hours remaining, 178.539062 MB of memory in use. ENERGY: 152400 205.9074 710.1035 731.4223 39.7778 -153119.2281 13797.9600 43.9699 0.0000 24534.0523 -113056.0349 301.9418 -137590.0871 -112998.4890 299.2241 59.6903 87.7799 398484.2984 3.2494 3.3550 PRESSURE: 152800 -71.481 -161.198 -127.05 -128.263 23.2718 -69.9246 -64.221 12.5878 -68.7308 GPRESSURE: 152800 -80.2639 -95.6035 -66.2001 -124.091 94.3443 -64.0847 -28.4651 20.954 -24.4273 PRESSAVG: 152800 -23.3848 -0.350246 -1.51228 4.21103 21.999 -34.8446 -2.87173 -23.5928 4.75874 GPRESSAVG: 152800 -22.4508 -1.1037 -2.36695 4.63919 21.8872 -35.4265 -1.71497 -24.0066 3.93642 TIMING: 152800 CPU: 4944.52, 0.0323785/step Wall: 4944.52, 0.0323785/step, 4.21549 hours remaining, 178.539062 MB of memory in use. ENERGY: 152800 237.1256 703.4090 714.0746 31.0897 -152956.0620 13718.8718 47.4961 0.0000 24378.1691 -113125.8261 300.0233 -137503.9951 -113063.5641 299.7240 -38.9800 -3.4490 397377.6276 1.1243 1.1243 PRESSURE: 153200 -233.438 133.097 -125.376 86.0314 -34.3921 -33.5699 -111.018 -35.7031 16.0759 GPRESSURE: 153200 -244.919 88.5876 -74.5946 -28.1337 22.1376 -72.1109 -118.069 18.2832 53.5923 PRESSAVG: 153200 58.4444 21.2017 45.4118 23.022 10.1613 22.4846 59.5291 7.39216 -47.1943 GPRESSAVG: 153200 58.2903 20.7244 46.5063 23.2243 9.96344 23.5865 58.7984 7.9567 -46.5593 TIMING: 153200 CPU: 4957.47, 0.0323734/step Wall: 4957.47, 0.0323734/step, 4.21124 hours remaining, 178.539062 MB of memory in use. ENERGY: 153200 232.9120 668.3572 715.6758 42.0422 -152576.8393 13537.5203 44.2707 0.0000 24302.0453 -113034.0159 299.0864 -137336.0612 -112978.6224 299.4531 -83.9182 -56.3963 398750.9598 7.1371 7.2315 PRESSURE: 153600 -146.634 94.1051 -60.4566 42.4929 -306.124 100.871 -1.13665 160.779 -298.264 GPRESSURE: 153600 -125.574 90.996 -119.054 -31.9219 -282.881 41.6927 -42.4298 173.959 -251.689 PRESSAVG: 153600 -43.3651 5.69064 -0.364049 -12.5022 -32.12 26.7042 3.20158 -14.9731 80.8358 GPRESSAVG: 153600 -43.4106 6.44099 -1.87832 -12.8215 -31.2206 24.7187 4.33674 -14.4817 80.2415 TIMING: 153600 CPU: 4970.42, 0.0323656/step Wall: 4970.42, 0.0323656/step, 4.20663 hours remaining, 178.539062 MB of memory in use. ENERGY: 153600 235.3997 686.6638 722.8564 46.3837 -152834.7066 13574.3230 38.8263 0.0000 24409.0017 -113121.2520 300.4028 -137530.2537 -113060.7192 299.5138 -250.3405 -220.0479 399556.6997 1.7836 1.8701 LDB: ============= START OF LOAD BALANCING ============== 5003.3 LDB: ============== END OF LOAD BALANCING =============== 5003.3 LDB: =============== DONE WITH MIGRATION ================ 5003.3 LDB: ============= START OF LOAD BALANCING ============== 5004.93 LDB: ============== END OF LOAD BALANCING =============== 5004.93 LDB: =============== DONE WITH MIGRATION ================ 5004.93 PRESSURE: 154000 -13.5619 19.7616 71.4106 64.4694 245.501 -20.4307 94.4365 4.05319 168.299 GPRESSURE: 154000 37.6687 7.09767 78.8099 98.2183 245.511 40.4988 103.255 -19.1501 222.707 PRESSAVG: 154000 10.9755 -42.125 46.4857 -49.4889 -65.4664 -68.6356 49.1769 -3.96028 40.372 GPRESSAVG: 154000 11.3239 -42.5938 46.9981 -49.0033 -65.9098 -67.566 48.1077 -5.15141 39.9222 TIMING: 154000 CPU: 4983.37, 0.032382/step Wall: 4983.37, 0.032382/step, 4.20517 hours remaining, 178.539062 MB of memory in use. ENERGY: 154000 239.0383 680.3380 725.7394 38.4108 -153214.9240 13913.0808 37.6213 0.0000 24251.2340 -113329.4614 298.4611 -137580.6954 -113274.0686 299.0298 133.4128 168.6289 397342.9223 -4.7063 -4.8879 PRESSURE: 154400 258.503 46.3515 -41.8506 -48.4408 35.069 107.911 11.1327 138.751 -102.809 GPRESSURE: 154400 312.736 38.8671 -83.2781 -145.888 53.4546 121.443 39.0711 168.752 -80.0286 PRESSAVG: 154400 12.0558 -47.8578 20.7701 -35.2083 -56.8392 -13.6385 39.2785 12.4153 48.747 GPRESSAVG: 154400 11.5312 -47.1702 20.9487 -35.4756 -56.8852 -12.5592 39.5165 12.2167 49.1152 TIMING: 154400 CPU: 4996.33, 0.0323915/step Wall: 4996.33, 0.0323915/step, 4.2028 hours remaining, 178.539062 MB of memory in use. ENERGY: 154400 229.9825 724.6582 724.9323 44.4317 -153276.5504 13996.3453 48.2854 0.0000 24393.0428 -113114.8722 300.2064 -137507.9150 -113053.9344 298.8198 63.5878 95.3873 398423.4232 1.3212 1.2537 PRESSURE: 154800 199.883 -16.8329 112.727 -35.6123 -51.6008 134.632 133.251 100.201 -168.127 GPRESSURE: 154800 171.895 38.8991 58.1533 -119.751 -23.1745 108.458 129.339 112.364 -80.5215 PRESSAVG: 154800 30.5719 -46.703 -1.99644 -97.107 -0.484412 13.8974 13.1037 40.2625 -12.357 GPRESSAVG: 154800 31.1516 -47.6076 -2.82677 -95.9153 -0.637845 12.8655 12.9766 40.2152 -12.7028 TIMING: 154800 CPU: 5009.28, 0.0323963/step Wall: 5009.28, 0.0323963/step, 4.19982 hours remaining, 178.539062 MB of memory in use. ENERGY: 154800 238.8935 685.3530 706.0054 34.2651 -153256.0704 13883.6230 46.5095 0.0000 24307.2258 -113354.1951 299.1502 -137661.4210 -113293.1716 298.7054 -6.6152 22.7330 399552.4799 5.9102 5.9370 PRESSURE: 155200 -590.481 -135.219 -173.929 2.08528 -235.985 84.2004 -166.122 32.9325 -194.777 GPRESSURE: 155200 -517.605 -37.1866 -221.484 -14.2897 -222.567 33.6934 -196.024 7.08445 -168.672 PRESSAVG: 155200 38.9985 -14.6176 -14.3901 -1.80576 -25.7112 10.8544 27.113 27.0749 9.59613 GPRESSAVG: 155200 38.7783 -14.1815 -14.4802 -3.94894 -25.7443 10.4357 27.5787 27.7772 9.82558 TIMING: 155200 CPU: 5022.24, 0.0323927/step Wall: 5022.24, 0.0323927/step, 4.19576 hours remaining, 178.539062 MB of memory in use. ENERGY: 155200 233.4901 687.0561 710.8127 38.6347 -152608.1814 13423.0548 50.9656 0.0000 24056.8446 -113407.3229 296.0687 -137464.1675 -113347.4332 297.7467 -340.4143 -302.9482 399526.8951 7.6278 7.6199 PRESSURE: 155600 -362.354 98.9926 203.933 66.1707 -251.341 -124.679 142.17 -115.173 -464.712 GPRESSURE: 155600 -339.894 56.0152 130.952 34.3546 -198.786 -136.761 190.451 -83.3082 -444.542 PRESSAVG: 155600 -9.3084 -18.0276 -3.22956 11.8327 -7.50373 -59.4073 -4.24438 -45.8463 9.78709 GPRESSAVG: 155600 -8.72626 -18.4568 -2.65207 12.9832 -7.94926 -58.6731 -4.7322 -45.7019 9.67353 TIMING: 155600 CPU: 5035.2, 0.0323998/step Wall: 5035.2, 0.0323998/step, 4.19307 hours remaining, 178.539062 MB of memory in use. ENERGY: 155600 227.2724 704.8820 718.2247 42.8177 -152591.9082 13340.4857 53.6966 0.0000 24372.9403 -113131.5888 299.9589 -137504.5291 -113073.4500 298.8408 -359.4690 -327.7404 399951.5219 -2.3417 -2.3340 LDB: ============= START OF LOAD BALANCING ============== 5068.09 LDB: ============== END OF LOAD BALANCING =============== 5068.09 LDB: =============== DONE WITH MIGRATION ================ 5068.09 LDB: ============= START OF LOAD BALANCING ============== 5069.71 LDB: ============== END OF LOAD BALANCING =============== 5069.71 LDB: =============== DONE WITH MIGRATION ================ 5069.71 PRESSURE: 156000 72.9711 2.37979 130.521 -5.23705 -54.5088 -188.743 184.374 -159.814 -130.653 GPRESSURE: 156000 68.4606 37.2066 58.3493 -17.9999 -11.3149 -181.265 179.165 -88.9329 -54.1019 PRESSAVG: 156000 40.457 11.1428 71.0447 -11.2975 -12.2632 -29.4721 34.813 -30.0806 -14.6215 GPRESSAVG: 156000 40.0563 12.0998 71.7605 -11.2231 -11.7565 -29.992 34.0191 -29.6082 -14.8822 TIMING: 156000 CPU: 5048.15, 0.0323773/step Wall: 5048.15, 0.0323773/step, 4.18656 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 156000 225.0465 673.0742 721.5874 50.4450 -153043.6855 13743.7145 47.7216 0.0000 24336.3325 -113245.7639 299.5084 -137582.0963 -113190.0313 299.9070 -37.3968 1.0146 398460.6962 4.5241 4.4726 PRESSURE: 156400 -163.041 -298.733 -3.55804 -293.006 95.9052 1.61812 45.1481 14.5635 -0.276162 GPRESSURE: 156400 -107.603 -277.314 -23.587 -264.769 41.9192 -37.8413 -18.146 26.1436 105.968 PRESSAVG: 156400 3.94465 -23.0927 -58.3436 11.0084 9.70142 -2.12428 -35.4837 -2.45235 -16.9591 GPRESSAVG: 156400 3.88289 -23.1193 -59.2698 11.0672 8.98681 -2.34658 -35.0568 -2.47692 -15.7315 TIMING: 156400 CPU: 5061.1, 0.0323657/step Wall: 5061.1, 0.0323657/step, 4.18146 hours remaining, 178.539062 MB of memory in use. ENERGY: 156400 228.0947 679.9684 715.8218 38.1099 -153241.7804 13831.1242 42.2705 0.0000 24418.9308 -113287.4601 300.5250 -137706.3909 -113226.4222 299.6680 -22.4707 13.4282 398164.0802 -1.1044 -0.9539 PRESSURE: 156800 -50.2517 -121.252 48.6236 -40.4408 -193.796 -109.843 45.2456 -224.107 -92.3847 GPRESSURE: 156800 57.5178 -144.898 125.036 69.4418 -133.468 -89.2523 17.2006 -229.023 -146.32 PRESSAVG: 156800 -8.14645 -80.4711 -9.01593 -82.5357 -37.05 -0.708775 -22.2447 -30.6975 16.9246 GPRESSAVG: 156800 -8.25764 -81.6078 -8.74862 -83.0236 -36.3229 -0.235435 -22.41 -31.7343 15.9789 TIMING: 156800 CPU: 5074.05, 0.0323742/step Wall: 5074.05, 0.0323742/step, 4.17898 hours remaining, 178.539062 MB of memory in use. ENERGY: 156800 236.9934 700.4486 724.8632 49.2774 -153095.7602 13713.7940 53.2389 0.0000 24286.6384 -113330.5063 298.8968 -137617.1447 -113275.5992 299.6272 -112.1442 -74.0899 398048.3806 -9.4239 -9.5339 PRESSURE: 157200 -124.919 200.058 -182.107 138.945 -131.243 -111.642 -160.763 -127.434 -31.4803 GPRESSURE: 157200 -101.024 187.166 -195.48 43.5558 -90.6424 -129.896 -206.188 -86.8087 14.8343 PRESSAVG: 157200 -26.4019 -4.32918 28.0403 13.9398 -1.57849 -9.03665 -2.87108 -20.4136 44.9358 GPRESSAVG: 157200 -27.3189 -3.93961 27.0194 13.8592 -1.88125 -9.30759 -3.20865 -19.3605 45.9914 TIMING: 157200 CPU: 5087, 0.0323698/step Wall: 5087, 0.0323698/step, 4.17481 hours remaining, 178.539062 MB of memory in use. ENERGY: 157200 238.5324 671.9930 718.1160 39.1086 -152881.3454 13694.9061 53.4807 0.0000 24277.4831 -113187.7257 298.7842 -137465.2087 -113125.8297 298.7374 -95.8807 -58.9441 399311.5176 5.6518 5.5971 PRESSURE: 157600 101.168 68.5005 69.2648 59.5835 -145.758 16.039 55.8281 48.3237 -28.2013 GPRESSURE: 157600 76.3873 128.4 30.8133 -20.9054 -98.9338 -45.8803 35.6911 173.207 57.8135 PRESSAVG: 157600 -27.9084 16.2456 -41.0614 -1.29058 -25.3802 -19.7007 -38.454 -0.38974 45.6219 GPRESSAVG: 157600 -28.3708 16.8013 -41.527 -1.78413 -24.7247 -18.7359 -36.9169 -0.467414 45.157 TIMING: 157600 CPU: 5099.94, 0.0323674/step Wall: 5099.94, 0.0323674/step, 4.1709 hours remaining, 178.539062 MB of memory in use. ENERGY: 157600 223.9041 691.3649 719.1111 37.0414 -152857.6478 13732.4226 35.1777 0.0000 24248.0629 -113170.5630 298.4221 -137418.6259 -113116.4979 298.9718 -24.2640 11.7557 398966.7266 -2.5556 -2.6462 LDB: ============= START OF LOAD BALANCING ============== 5132.83 LDB: ============== END OF LOAD BALANCING =============== 5132.83 LDB: =============== DONE WITH MIGRATION ================ 5132.83 LDB: ============= START OF LOAD BALANCING ============== 5134.46 LDB: ============== END OF LOAD BALANCING =============== 5134.46 LDB: =============== DONE WITH MIGRATION ================ 5134.46 PRESSURE: 158000 40.4942 122.029 -185.933 93.4523 40.8854 -53.6153 -114.432 -115.849 8.97179 GPRESSURE: 158000 66.0791 102.082 -227.75 211.352 38.4965 17.0945 -62.9476 -205.174 79.3754 PRESSAVG: 158000 -31.5586 9.1007 -42.8367 11.5584 -41.4586 28.9508 -36.2114 47.223 40.1114 GPRESSAVG: 158000 -30.4667 8.62504 -40.6246 13.4304 -42.5099 27.8081 -37.1013 46.03 39.8737 TIMING: 158000 CPU: 5112.91, 0.0324058/step Wall: 5112.91, 0.0324058/step, 4.17225 hours remaining, 178.539062 MB of memory in use. ENERGY: 158000 229.1366 703.5347 718.9477 35.9414 -153024.1628 13757.7745 46.2924 0.0000 24261.6019 -113270.9335 298.5887 -137532.5354 -113213.0965 298.6121 30.1171 61.3170 398601.6753 -10.9686 -11.0343 PRESSURE: 158400 264.825 11.0016 35.8674 31.1296 64.8699 49.0077 104.728 119.909 -220.294 GPRESSURE: 158400 230.609 -3.29542 -24.858 143.411 58.4967 -13.9643 113.723 50.1849 -92.7209 PRESSAVG: 158400 34.0763 45.1884 -15.5333 39.4705 -26.8624 13.3381 26.1208 20.1016 3.57461 GPRESSAVG: 158400 33.4908 44.2485 -16.4418 39.7321 -26.6134 14.4632 26.7215 20.1334 3.84793 TIMING: 158400 CPU: 5125.86, 0.0323894/step Wall: 5125.86, 0.0323894/step, 4.16654 hours remaining, 178.539062 MB of memory in use. ENERGY: 158400 240.2564 731.5423 719.9888 51.7217 -152945.5137 13781.0062 42.8486 0.0000 24261.7387 -113116.4110 298.5904 -137378.1497 -113053.7563 299.0055 36.4669 65.4615 399110.7752 3.5962 3.5751 PRESSURE: 158800 -314.952 112.809 -189.479 160.054 -114.5 16.3657 -170.406 17.2533 -175.093 GPRESSURE: 158800 -247.905 133.566 -254.081 153.788 -67.5359 16.6253 -104.619 -63.1366 -195.216 PRESSAVG: 158800 3.00851 -15.4656 10.3312 -8.26644 -14.4649 -58.3155 2.28285 -44.3742 -8.4744 GPRESSAVG: 158800 3.01526 -14.3396 10.6023 -9.74692 -14.4042 -58.028 1.76743 -44.5858 -8.17428 TIMING: 158800 CPU: 5138.81, 0.0323786/step Wall: 5138.81, 0.0323786/step, 4.16155 hours remaining, 178.539062 MB of memory in use. ENERGY: 158800 235.5635 682.3726 721.1789 42.3323 -152903.4825 13543.6810 52.1202 0.0000 24275.0932 -113351.1409 298.7547 -137626.2341 -113282.6069 298.9520 -201.5149 -170.2188 398855.4565 -6.6436 -6.5211 PRESSURE: 159200 -131.329 27.5739 -51.0071 36.3874 -421.359 -10.3113 -8.00293 11.4095 70.9531 GPRESSURE: 159200 -121.968 99.4186 -91.1877 -54.4218 -381.541 11.2138 52.1988 15.3428 119.825 PRESSAVG: 159200 26.5001 1.34468 12.3376 7.58499 31.5322 -14.5347 43.7104 -24.5708 -38.6162 GPRESSAVG: 159200 26.4138 0.540881 11.3541 7.70091 31.8358 -14.2593 44.8986 -24.6652 -38.8051 TIMING: 159200 CPU: 5151.76, 0.0323637/step Wall: 5151.76, 0.0323637/step, 4.15604 hours remaining, 178.539062 MB of memory in use. ENERGY: 159200 263.4901 687.4389 700.9628 42.5453 -152719.0357 13643.8796 38.5525 0.0000 24408.3570 -112933.8094 300.3948 -137342.1664 -112874.5695 299.8133 -160.5782 -127.8944 399150.4132 6.4720 6.4815 PRESSURE: 159600 -168.953 35.1849 155.28 62.6977 -112.474 -12.1704 151.775 -40.5003 -305.887 GPRESSURE: 159600 -137.167 109.511 181.078 104.434 -96.9664 -27.6134 146.26 -4.51931 -235.13 PRESSAVG: 159600 -25.256 8.62258 17.9813 16.239 49.0645 59.5615 21.3644 23.8569 -58.0007 GPRESSAVG: 159600 -24.455 9.28708 17.8612 16.4319 48.5015 57.8965 20.1945 25.1765 -58.1736 TIMING: 159600 CPU: 5164.7, 0.0323632/step Wall: 5164.7, 0.0323632/step, 4.15237 hours remaining, 178.539062 MB of memory in use. ENERGY: 159600 253.8822 699.8375 724.6481 46.2828 -152713.5752 13553.2133 35.3432 0.0000 24459.7268 -112940.6413 301.0270 -137400.3681 -112881.6214 300.3049 -195.7711 -156.4213 398989.8614 -11.3974 -11.3757 LDB: ============= START OF LOAD BALANCING ============== 5197.59 LDB: ============== END OF LOAD BALANCING =============== 5197.59 LDB: =============== DONE WITH MIGRATION ================ 5197.59 LDB: ============= START OF LOAD BALANCING ============== 5199.21 LDB: ============== END OF LOAD BALANCING =============== 5199.21 LDB: =============== DONE WITH MIGRATION ================ 5199.21 PRESSURE: 160000 -106.253 121.051 87.6605 141.498 398.082 -69.6766 79.5085 -151.367 55.278 GPRESSURE: 160000 -48.4685 163.725 112.49 23.0457 408.522 -75.2153 42.3058 -122.14 90.3423 PRESSAVG: 160000 -29.1382 5.64614 17.2824 26.6102 10.7194 -14.8082 4.9274 -47.6805 53.8756 GPRESSAVG: 160000 -29.4359 6.65179 17.2328 25.7081 10.6758 -13.3918 5.11104 -49.284 54.4691 TIMING: 160000 CPU: 5177.65, 0.0323707/step Wall: 5177.65, 0.0323707/step, 4.14974 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 229.2793 732.2815 720.8492 42.9723 -152835.9053 13871.0242 45.8474 0.0000 24344.5605 -112849.0909 299.6097 -137193.6514 -112793.5172 300.4198 115.7022 150.1318 398255.1276 11.8189 11.9030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 160400 -44.6825 5.98801 95.766 31.6922 162.2 -24.6542 56.5326 -118.768 -132.343 GPRESSURE: 160400 30.2108 45.0378 74.8273 20.2714 177.672 78.701 142.454 -103.521 -124.384 PRESSAVG: 160400 -32.6185 -30.7355 93.9611 -5.62461 58.8265 16.6738 76.0027 14.3078 30.0769 GPRESSAVG: 160400 -32.1816 -31.478 93.7235 -5.04284 59.453 15.7719 75.7434 15.8676 29.0221 TIMING: 160400 CPU: 5190.72, 0.0326666/step Wall: 5190.72, 0.0326666/step, 4.18404 hours remaining, 178.539062 MB of memory in use. ENERGY: 160400 228.1099 707.8610 719.0180 40.2614 -152592.1044 13596.2926 43.7954 0.0000 24269.4310 -112987.3350 298.6851 -137256.7661 -112920.7017 300.5123 -4.9418 27.8330 398575.9876 18.7616 18.7645 PRESSURE: 160800 191.71 100.479 -140.889 70.6397 -36.0787 -134.918 -81.745 -80.2059 163.209 GPRESSURE: 160800 211.535 196.821 -150.793 94.5025 6.49194 -141.755 -91.4571 -48.4906 196.709 PRESSAVG: 160800 41.7094 32.9672 -11.1204 21.3628 -15.0548 -40.4813 -0.782055 -10.9086 -22.8757 GPRESSAVG: 160800 40.8209 33.3923 -11.0764 20.8715 -16.0026 -39.3855 -0.749761 -11.115 -21.118 TIMING: 160800 CPU: 5203.66, 0.0323585/step Wall: 5203.66, 0.0323585/step, 4.14099 hours remaining, 178.539062 MB of memory in use. ENERGY: 160800 251.1283 692.2303 721.0896 47.3453 -152987.7464 13831.8130 39.5587 0.0000 24378.7398 -113025.8414 300.0303 -137404.5811 -112968.4110 299.9377 106.2800 138.2455 398446.5659 1.2596 1.2335 PRESSURE: 161200 -67.7255 31.3025 -172.526 -14.9372 -230.27 75.3052 -167.096 52.8509 17.707 GPRESSURE: 161200 -24.8729 -8.5698 -116.137 31.3192 -177.582 171.832 -186.146 62.3033 32.0649 PRESSAVG: 161200 -35.4845 34.9997 -5.02822 17.9204 -5.47151 -15.4019 36.8416 11.2414 7.47607 GPRESSAVG: 161200 -34.9982 33.9076 -5.07199 19.0399 -5.63983 -16.0511 37.1503 11.2548 6.95087 TIMING: 161200 CPU: 5216.6, 0.0323463/step Wall: 5216.6, 0.0323463/step, 4.13584 hours remaining, 178.539062 MB of memory in use. ENERGY: 161200 231.3758 703.4778 724.8755 46.8265 -153017.1286 13714.9996 45.8277 0.0000 24328.7250 -113221.0206 299.4148 -137549.7457 -113157.1315 299.4020 -93.4295 -56.7968 399729.3348 -11.1600 -11.2291 PRESSURE: 161600 -276.196 116.795 135.569 64.6271 -426.048 123.973 121.253 223.412 -223.767 GPRESSURE: 161600 -264.885 56.4632 198.281 121.547 -427.918 140.301 8.41444 247.812 -139.699 PRESSAVG: 161600 -5.77353 -57.1866 -17.4975 -31.2013 -43.7752 27.0254 7.01265 33.5891 59.9607 GPRESSAVG: 161600 -5.7663 -56.7777 -15.5414 -31.3122 -42.9145 27.693 5.75561 32.3467 59.4316 TIMING: 161600 CPU: 5229.54, 0.0323451/step Wall: 5229.54, 0.0323451/step, 4.13209 hours remaining, 178.539062 MB of memory in use. ENERGY: 161600 223.2448 698.9007 722.5085 35.8914 -152524.5325 13429.9220 47.2958 0.0000 24258.6741 -113108.0952 298.5527 -137366.7693 -113040.9186 300.0354 -308.6705 -277.5007 400472.7823 3.4707 3.5836 LDB: ============= START OF LOAD BALANCING ============== 5262.43 LDB: ============== END OF LOAD BALANCING =============== 5262.43 LDB: =============== DONE WITH MIGRATION ================ 5262.43 LDB: ============= START OF LOAD BALANCING ============== 5264.05 LDB: ============== END OF LOAD BALANCING =============== 5264.05 LDB: =============== DONE WITH MIGRATION ================ 5264.05 PRESSURE: 162000 24.2647 29.3008 18.7078 100.05 44.4878 -108.253 79.9749 -34.0399 -150.037 GPRESSURE: 162000 53.1531 -24.3101 60.232 155.334 79.3037 -178.02 86.9829 27.2879 -97.019 PRESSAVG: 162000 -19.561 -2.57757 -39.4294 -16.766 13.3202 -8.35845 -22.6228 24.2821 19.9136 GPRESSAVG: 162000 -19.394 -3.49424 -41.4442 -16.687 13.2356 -9.05881 -20.7889 26.563 19.9636 TIMING: 162000 CPU: 5242.49, 0.0323846/step Wall: 5242.49, 0.0323846/step, 4.13353 hours remaining, 178.539062 MB of memory in use. ENERGY: 162000 231.4920 695.6278 709.3219 38.9445 -152770.0465 13665.0880 45.3463 0.0000 24287.2836 -113096.9425 298.9048 -137384.2261 -113036.1266 299.9084 -27.0950 11.8126 399211.7650 4.5576 4.6017 PRESSURE: 162400 -253.772 -33.609 91.4931 -22.8891 -63.7893 -61.8988 65.4297 -26.1838 -267.386 GPRESSURE: 162400 -244.185 -155.759 22.7194 62.2595 -7.78352 -89.3562 52.4724 -2.22612 -228.932 PRESSAVG: 162400 -29.0262 -23.4812 -102.404 -11.9939 39.0219 -23.0193 -77.5691 -25.1974 -6.10082 GPRESSAVG: 162400 -29.5704 -22.3374 -102.061 -12.5415 39.3404 -22.7432 -78.3981 -25.4326 -6.23062 TIMING: 162400 CPU: 5255.45, 0.0323949/step Wall: 5255.45, 0.0323949/step, 4.13124 hours remaining, 178.539062 MB of memory in use. ENERGY: 162400 251.2256 696.9772 722.5455 44.6735 -152605.6293 13557.6205 40.8094 0.0000 24281.2121 -113010.5654 298.8300 -137291.7775 -112952.7867 299.2742 -194.9823 -160.3002 398846.9490 1.2983 1.1798 PRESSURE: 162800 -10.6924 -140.454 25.0842 -195.144 3.79594 196.161 34.1275 168.403 357.763 GPRESSURE: 162800 27.4998 -123.804 -57.2981 -274.015 104.808 273.291 16.6787 89.1322 326.558 PRESSAVG: 162800 -16.8666 9.89931 11.2421 -8.54671 21.3809 -82.6433 -3.69354 -68.5042 -8.97791 GPRESSAVG: 162800 -16.7106 10.5114 12.2926 -8.94442 20.7396 -82.457 -3.81566 -69.1499 -8.672 TIMING: 162800 CPU: 5268.41, 0.0323881/step Wall: 5268.41, 0.0323881/step, 4.12679 hours remaining, 178.539062 MB of memory in use. ENERGY: 162800 237.0442 665.9116 712.1883 40.0417 -152831.8065 13826.6009 37.5894 0.0000 24321.0196 -112991.4109 299.3200 -137312.4305 -112934.2248 299.8848 116.9556 152.9554 399622.6132 -1.4879 -1.5477 PRESSURE: 163200 101.459 54.151 141.729 7.99909 -253.821 -150.151 207.589 -170.423 -308.081 GPRESSURE: 163200 185.648 83.0134 84.1168 -46.4917 -310.677 -177.729 153.976 -144.567 -228.256 PRESSAVG: 163200 29.1531 6.89154 36.6445 2.57197 -23.0642 -0.888054 66.072 32.4205 -3.61356 GPRESSAVG: 163200 28.7206 6.86705 35.04 3.39305 -22.9029 -0.205028 65.9267 32.6693 -3.78664 TIMING: 163200 CPU: 5281.36, 0.032394/step Wall: 5281.36, 0.032394/step, 4.12394 hours remaining, 178.539062 MB of memory in use. ENERGY: 163200 222.7721 685.4918 718.6986 35.5037 -152705.0775 13558.6655 43.5154 0.0000 24653.1524 -112787.2780 303.4075 -137440.4304 -112728.8493 300.1427 -153.4811 -117.7617 399269.4733 0.8251 0.6770 PRESSURE: 163600 -40.3793 37.7499 179.326 33.1704 -72.7567 -32.0881 202.76 28.9933 -193.772 GPRESSURE: 163600 -8.80491 65.492 242.254 11.7163 -80.3981 -23.4998 99.3235 20.0469 -103.962 PRESSAVG: 163600 5.9602 101.247 38.8143 45.1654 -6.08208 34.8925 25.4555 -1.29662 -0.888318 GPRESSAVG: 163600 5.90458 99.5042 39.3762 46.5511 -6.60092 34.0567 25.9426 -0.838268 -0.288581 TIMING: 163600 CPU: 5294.32, 0.0323951/step Wall: 5294.32, 0.0323951/step, 4.12047 hours remaining, 178.539062 MB of memory in use. ENERGY: 163600 237.3985 685.8640 704.0908 45.8297 -152508.4061 13577.8266 43.2648 0.0000 24358.3507 -112855.7810 299.7794 -137214.1317 -112799.7607 300.4971 -102.3028 -64.3884 398548.4376 -0.3367 -0.3283 LDB: ============= START OF LOAD BALANCING ============== 5327.22 LDB: ============== END OF LOAD BALANCING =============== 5327.22 LDB: =============== DONE WITH MIGRATION ================ 5327.22 LDB: ============= START OF LOAD BALANCING ============== 5328.84 LDB: ============== END OF LOAD BALANCING =============== 5328.84 LDB: =============== DONE WITH MIGRATION ================ 5328.84 PRESSURE: 164000 90.5931 37.2644 -219.409 61.3246 -9.19553 -182.628 -180.747 -238.612 -44.8715 GPRESSURE: 164000 95.2415 134.981 -275.506 -41.5281 22.0318 -144.69 -76.0855 -303.155 38.1096 PRESSAVG: 164000 32.9061 13.9056 -11.0802 -2.02916 -7.29512 -17.0458 -14.1334 -34.5724 -15.7778 GPRESSAVG: 164000 33.529 15.8795 -11.0358 -3.41402 -6.14709 -17.2066 -14.4873 -34.3586 -17.096 TIMING: 164000 CPU: 5307.29, 0.0324136/step Wall: 5307.29, 0.0324136/step, 4.11922 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164000 235.0024 715.8272 717.7294 46.1903 -152810.2250 13783.5435 51.8049 0.0000 24398.5813 -112861.5459 300.2745 -137260.1272 -112806.7753 300.8599 12.1754 51.7943 400127.9570 3.2777 3.4286 PRESSURE: 164400 201.798 -134.153 -9.8827 -128.638 90.2864 -13.4145 -40.8877 -77.1044 -30.1563 GPRESSURE: 164400 240.192 -175.997 29.7223 -133.111 98.4187 56.9232 -30.3996 -233.851 34.9909 PRESSAVG: 164400 53.958 2.65616 -25.0523 -29.2637 -30.1551 -8.61022 -25.6183 -48.455 -23.9694 GPRESSAVG: 164400 53.4116 1.67571 -24.5728 -29.1026 -30.1911 -8.31127 -26.4979 -48.909 -23.1081 TIMING: 164400 CPU: 5320.25, 0.0323959/step Wall: 5320.25, 0.0323959/step, 4.11338 hours remaining, 178.539062 MB of memory in use. ENERGY: 164400 228.5259 723.9790 720.6532 36.4710 -152600.7186 13707.1583 46.1518 0.0000 24330.6319 -112807.1473 299.4383 -137137.7792 -112749.8524 299.9933 87.3093 124.5338 398766.7090 -0.0555 0.0375 PRESSURE: 164800 -280.817 63.5405 117.089 28.8167 19.0719 70.7708 102.17 72.8996 108.956 GPRESSURE: 164800 -272.596 56.3203 75.0923 57.1433 95.1762 92.3845 66.9715 107.878 136.985 PRESSAVG: 164800 -28.8606 -21.0028 -38.004 -18.5627 -34.5668 8.66659 -49.8119 15.1882 45.6264 GPRESSAVG: 164800 -28.9804 -19.6311 -37.8956 -19.5778 -35.3066 8.99371 -48.9165 15.9605 46.0683 TIMING: 164800 CPU: 5333.2, 0.0323958/step Wall: 5333.2, 0.0323958/step, 4.10977 hours remaining, 178.539062 MB of memory in use. ENERGY: 164800 271.3496 707.0705 709.2844 35.6029 -153066.4685 13691.1555 47.9414 0.0000 24534.5749 -113069.4894 301.9482 -137604.0643 -113016.0380 300.7876 -50.9298 -13.4784 398118.3604 -5.9337 -6.0729 PRESSURE: 165200 -195.229 -64.7366 -199.676 -30.4156 253.678 26.9788 -81.8891 67.0283 -72.3782 GPRESSURE: 165200 -113.404 -162.204 -132.473 -3.05695 325.048 40.9217 -133.591 4.17835 -125.785 PRESSAVG: 165200 -44.1082 4.05255 -0.68569 1.41495 81.1037 -19.7884 15.0819 34.9104 -13.0839 GPRESSAVG: 165200 -43.6469 2.53575 -0.805934 1.76384 81.7629 -18.8417 14.0668 34.104 -14.0014 TIMING: 165200 CPU: 5346.16, 0.0323971/step Wall: 5346.16, 0.0323971/step, 4.10633 hours remaining, 178.539062 MB of memory in use. ENERGY: 165200 231.2418 700.7029 720.9264 40.4649 -153102.4776 13868.9833 38.2612 0.0000 24322.4918 -113179.4053 299.3381 -137501.8971 -113125.5004 299.9982 -4.6429 28.6197 399660.5870 7.9705 8.0382 PRESSURE: 165600 259.122 169.897 10.9566 172.349 243.423 -93.4564 -17.322 -118.432 -187.579 GPRESSURE: 165600 273.693 156.331 -135.427 193.016 270.293 -122.893 64.1262 -7.45342 -118.738 PRESSAVG: 165600 10.1546 30.0639 11.3242 45.68 94.1004 14.7586 7.26327 19.6343 -91.38 GPRESSAVG: 165600 10.6825 29.8025 10.1655 46.7556 94.2291 13.6282 7.93301 20.037 -91.3583 TIMING: 165600 CPU: 5359.12, 0.0323944/step Wall: 5359.12, 0.0323944/step, 4.10239 hours remaining, 178.539062 MB of memory in use. ENERGY: 165600 258.3920 711.0902 735.8242 42.3892 -153399.1196 13989.5137 43.8536 0.0000 24177.1357 -113440.9210 297.5492 -137618.0568 -113382.9406 298.8106 104.9886 141.7493 397911.2311 4.2917 4.5177 LDB: ============= START OF LOAD BALANCING ============== 5392.02 LDB: ============== END OF LOAD BALANCING =============== 5392.02 LDB: =============== DONE WITH MIGRATION ================ 5392.02 LDB: ============= START OF LOAD BALANCING ============== 5393.64 LDB: ============== END OF LOAD BALANCING =============== 5393.64 LDB: =============== DONE WITH MIGRATION ================ 5393.64 PRESSURE: 166000 132.778 -51.5498 122.525 23.6857 -288.895 -226.796 180.174 -201.185 103.808 GPRESSURE: 166000 118.77 16.2532 207.156 1.26297 -215.257 -209.002 160.425 -200.97 147.476 PRESSAVG: 166000 75.1369 12.2094 8.82499 17.217 -70.9686 -9.18525 -9.47401 -7.9937 18.6035 GPRESSAVG: 166000 73.81 14.204 9.64899 16.8282 -70.3924 -9.4848 -9.94086 -7.99206 19.1259 TIMING: 166000 CPU: 5372.08, 0.0324038/step Wall: 5372.08, 0.0324038/step, 4.09998 hours remaining, 178.539062 MB of memory in use. ENERGY: 166000 235.3066 708.2418 731.2324 38.1811 -153051.4374 13732.7509 36.6514 0.0000 24210.4822 -113358.5910 297.9596 -137569.0732 -113301.2944 298.7628 -17.4364 16.9961 397870.8435 7.5906 7.5145 PRESSURE: 166400 -364.026 -27.9313 -164.843 -26.5295 -21.1824 -62.2194 -151.89 -71.1519 133.856 GPRESSURE: 166400 -301.166 9.62817 -137.125 -1.19259 47.6784 -111.49 -186.457 -2.95861 99.6253 PRESSAVG: 166400 6.79843 20.0889 -29.4561 21.7671 -17.8788 -6.82521 -23.263 -21.3581 7.84118 GPRESSAVG: 166400 7.13045 18.738 -30.8028 22.6187 -18.3018 -6.3375 -21.427 -20.6845 7.68168 TIMING: 166400 CPU: 5385.04, 0.0323836/step Wall: 5385.04, 0.0323836/step, 4.09382 hours remaining, 178.539062 MB of memory in use. ENERGY: 166400 259.3027 702.6331 726.8353 41.9060 -152750.1036 13702.2590 47.3133 0.0000 24264.1890 -113005.6652 298.6205 -137269.8542 -112953.2645 298.8086 -83.7841 -51.2875 398556.2186 -1.0797 -1.1632 PRESSURE: 166800 -103.775 66.9424 -12.8755 7.9924 -251.524 -18.075 -66.6098 -12.4252 -316.274 GPRESSURE: 166800 -87.452 45.8673 41.1377 16.1799 -214.494 1.7596 -51.6694 3.31909 -280.087 PRESSAVG: 166800 -14.1026 -68.1741 -8.52021 -42.1283 -32.7151 -42.4056 4.50166 -11.6631 52.9459 GPRESSAVG: 166800 -13.5457 -68.0726 -7.6075 -43.3583 -33.3883 -41.5468 3.86713 -12.664 53.2467 TIMING: 166800 CPU: 5397.99, 0.0323928/step Wall: 5397.99, 0.0323928/step, 4.0914 hours remaining, 178.539062 MB of memory in use. ENERGY: 166800 240.6464 731.0103 715.6221 33.8841 -152645.8475 13395.6741 44.5929 0.0000 24358.5015 -113125.9161 299.7813 -137484.4176 -113064.3127 300.6378 -223.8578 -194.0107 398238.3554 2.0427 2.1042 PRESSURE: 167200 19.2324 -31.6631 -10.2467 -65.4491 -4.40528 -28.2864 -49.6039 -37.4208 -300.917 GPRESSURE: 167200 75.4945 -49.4954 -80.2668 -106.864 11.9634 -91.0116 4.57869 17.1854 -267.34 PRESSAVG: 167200 40.5112 8.38771 -17.8038 1.16656 -3.40804 -13.115 -7.9355 -29.5024 -3.2706 GPRESSAVG: 167200 40.1993 7.97135 -16.7037 2.391 -2.74564 -13.4956 -9.57152 -29.9155 -3.58588 TIMING: 167200 CPU: 5410.95, 0.0323954/step Wall: 5410.95, 0.0323954/step, 4.08813 hours remaining, 178.539062 MB of memory in use. ENERGY: 167200 230.5605 741.4689 726.0652 48.3876 -153128.4348 13772.3401 43.5407 0.0000 24263.4603 -113302.6117 298.6116 -137566.0719 -113244.2428 299.2756 -95.3634 -59.9606 398750.1853 11.2775 11.2892 PRESSURE: 167600 -201.624 -39.2132 17.2271 -38.6784 -174.688 270.783 35.1613 217.483 -157.111 GPRESSURE: 167600 -138.277 -134.169 -127.849 17.2434 -187.937 269.3 85.238 162.852 -95.1549 PRESSAVG: 167600 38.7451 -46.3046 0.872273 -26.9399 39.4746 60.5053 16.0951 48.3866 -29.394 GPRESSAVG: 167600 38.8458 -45.697 0.382015 -28.6477 39.7448 59.6383 16.1286 49.8002 -29.6964 TIMING: 167600 CPU: 5423.91, 0.032409/step Wall: 5423.91, 0.032409/step, 4.08623 hours remaining, 178.539062 MB of memory in use. ENERGY: 167600 247.2193 681.4387 716.3733 35.9234 -152832.7912 13500.4141 45.0708 0.0000 24382.3420 -113224.0096 300.0747 -137606.3516 -113162.8412 299.1858 -177.8078 -140.4564 399144.9359 16.2752 16.2981 LDB: ============= START OF LOAD BALANCING ============== 5456.82 LDB: ============== END OF LOAD BALANCING =============== 5456.82 LDB: =============== DONE WITH MIGRATION ================ 5456.82 LDB: ============= START OF LOAD BALANCING ============== 5458.44 LDB: ============== END OF LOAD BALANCING =============== 5458.44 LDB: =============== DONE WITH MIGRATION ================ 5458.44 PRESSURE: 168000 285.236 236.386 -113.437 237.392 135.536 3.81496 -164.61 -49.8803 116.511 GPRESSURE: 168000 328.909 230.336 -196.119 287.259 187.213 58.9987 -108.372 -81.3752 132.396 PRESSAVG: 168000 79.8185 20.284 18.6565 39.3869 -48.4319 3.1193 5.87859 -18.0541 -15.3983 GPRESSAVG: 168000 79.9069 18.8426 18.1356 41.1076 -48.8012 4.05163 5.72541 -19.0331 -15.0256 TIMING: 168000 CPU: 5436.88, 0.0324227/step Wall: 5436.88, 0.0324227/step, 4.08436 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 168000 243.4466 697.4386 717.2763 45.4292 -153340.4906 13946.7704 41.0574 0.0000 24280.0736 -113368.9984 298.8160 -137649.0720 -113308.0126 298.9640 179.0944 216.1724 397969.6416 5.3294 5.3600 PRESSURE: 168400 -78.2592 -54.7134 137.859 -121.438 280.03 -13.1428 145.085 -20.699 47.1298 GPRESSURE: 168400 -35.0883 -38.5209 68.3952 -140.114 266.86 -29.7189 176.581 -57.3979 128.587 PRESSAVG: 168400 -33.5598 -6.25399 -31.0108 -11.8123 -27.538 44.8078 0.740749 22.4152 26.6216 GPRESSAVG: 168400 -33.5646 -5.28305 -30.3558 -12.4443 -27.7298 42.9522 0.537486 22.6639 26.3307 TIMING: 168400 CPU: 5449.84, 0.032396/step Wall: 5449.84, 0.032396/step, 4.0774 hours remaining, 178.539062 MB of memory in use. ENERGY: 168400 238.4651 678.6767 710.6788 41.2434 -153097.5894 13803.5382 55.8245 0.0000 24254.8987 -113314.2640 298.5062 -137569.1627 -113260.1464 298.5492 82.9669 120.1194 398484.0631 -11.4921 -11.6546 PRESSURE: 168800 -48.8988 133.634 51.1671 109.361 -146.835 -128.286 120.399 -102.946 151.972 GPRESSURE: 168800 -3.6024 11.1697 58.1266 214.58 -148.016 -68.9662 137.295 -182.013 207.681 PRESSAVG: 168800 -7.63681 27.3393 7.44014 26.5299 -62.6755 -20.2127 29.2586 -54.4278 49.8318 GPRESSAVG: 168800 -7.53253 27.2447 6.84168 27.2977 -62.1837 -19.0808 30.5068 -54.3065 49.1081 TIMING: 168800 CPU: 5462.8, 0.0323874/step Wall: 5462.8, 0.0323874/step, 4.07271 hours remaining, 178.539062 MB of memory in use. ENERGY: 168800 226.9472 665.8623 710.1422 36.0939 -153329.3397 13912.9755 42.5716 0.0000 24239.8169 -113494.9302 298.3206 -137734.7471 -113439.3159 298.4172 -14.5873 18.6876 399108.1240 -6.8268 -6.8694 PRESSURE: 169200 113.225 35.3216 -16.2746 45.252 122.69 -70.2099 -30.6298 -78.1587 -46.3563 GPRESSURE: 169200 153.855 -48.0179 -4.29401 177.803 170.898 -112.075 -35.3902 -128.299 -25.6613 PRESSAVG: 169200 -35.6947 43.4001 -7.8358 20.3195 -35.7481 15.3592 16.4049 1.75285 43.0603 GPRESSAVG: 169200 -36.5241 44.9001 -6.96257 19.3169 -35.3479 15.5903 15.8012 1.08086 43.4149 TIMING: 169200 CPU: 5475.76, 0.0324012/step Wall: 5475.76, 0.0324012/step, 4.07086 hours remaining, 178.539062 MB of memory in use. ENERGY: 169200 232.8081 685.8742 722.9727 40.2901 -153323.9213 13884.3395 41.4347 0.0000 24401.8778 -113314.3243 300.3151 -137716.2020 -113255.8670 298.1049 63.1862 99.6971 399195.7640 -9.4609 -9.4857 PRESSURE: 169600 6.91654 -145.622 39.5027 -178.268 242.299 32.5597 115.602 -4.24306 -217.727 GPRESSURE: 169600 62.5293 -129.179 166.077 -186.737 215.491 103.39 119.173 -112.764 -144.876 PRESSAVG: 169600 23.4623 -41.543 0.824752 -14.6112 13.5852 21.4356 22.3622 -9.32089 -58.1923 GPRESSAVG: 169600 23.667 -42.6838 0.752175 -14.5937 13.7228 21.673 22.0508 -9.3765 -58.6262 TIMING: 169600 CPU: 5488.72, 0.0324177/step Wall: 5488.72, 0.0324177/step, 4.06932 hours remaining, 178.539062 MB of memory in use. ENERGY: 169600 228.2296 676.9213 701.1120 38.4069 -153105.7386 13810.8392 45.6537 0.0000 24318.5712 -113286.0046 299.2898 -137604.5759 -113228.4490 298.3134 10.4963 44.3815 398913.8280 -7.0482 -7.0788 LDB: ============= START OF LOAD BALANCING ============== 5521.62 LDB: ============== END OF LOAD BALANCING =============== 5521.62 LDB: =============== DONE WITH MIGRATION ================ 5521.62 LDB: ============= START OF LOAD BALANCING ============== 5523.24 LDB: ============== END OF LOAD BALANCING =============== 5523.24 LDB: =============== DONE WITH MIGRATION ================ 5523.24 PRESSURE: 170000 -212.43 -175.368 -156.62 -123.869 40.677 -88.0499 -91.1894 -92.626 69.8189 GPRESSURE: 170000 -193.409 -143.525 -135.77 -102.01 88.3747 -131.803 -119.036 -49.1191 117.141 PRESSAVG: 170000 -61.0411 -78.6711 36.993 -73.4668 19.5788 -23.0415 41.6261 -11.3502 32.004 GPRESSAVG: 170000 -60.8685 -79.027 36.4505 -72.5313 18.9015 -23.3649 42.9228 -10.2002 32.6707 TIMING: 170000 CPU: 5501.69, 0.0324133/step Wall: 5501.69, 0.0324133/step, 4.06517 hours remaining, 178.539062 MB of memory in use. ENERGY: 170000 220.2909 707.2462 717.8574 37.0880 -153311.5195 13795.7239 45.0433 0.0000 24258.2018 -113530.0680 298.5469 -137788.2698 -113474.9232 298.8230 -33.9780 4.0357 399219.3390 -3.1528 -3.0988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 170400 -48.0649 -195.974 -139.696 -157.088 59.2527 63.9115 -188.015 -2.55437 -81.018 GPRESSURE: 170400 -11.6783 -21.5106 -114.95 -302.614 55.5849 103.484 -82.5431 -6.61909 -20.7031 PRESSAVG: 170400 -26.0718 35.2302 -40.0228 19.4313 -41.165 44.1941 -7.42532 19.9687 74.0682 GPRESSAVG: 170400 -25.394 35.4361 -39.0436 18.8981 -41.1568 43.7109 -8.73039 19.522 73.287 TIMING: 170400 CPU: 5514.77, 0.0326954/step Wall: 5514.77, 0.0326954/step, 4.09691 hours remaining, 178.539062 MB of memory in use. ENERGY: 170400 225.6753 715.7149 728.0119 39.0669 -153083.1270 13709.8156 43.9864 0.0000 24241.5275 -113379.3285 298.3416 -137620.8560 -113321.7352 298.2858 -23.2767 7.7345 398983.8863 2.2772 2.2454 PRESSURE: 170800 -13.8471 60.1294 -13.0468 2.16328 -186.421 -77.7751 -50.0748 -42.7574 -284.365 GPRESSURE: 170800 7.56534 23.7156 -67.0091 17.9751 -137.58 -51.7718 -4.65035 -23.2694 -261.231 PRESSAVG: 170800 -16.821 -13.3546 18.0965 5.1419 -25.7116 25.371 32.036 25.4556 13.0313 GPRESSAVG: 170800 -17.8255 -12.4993 17.6973 4.79868 -24.2867 25.3326 32.7944 25.8315 13.2889 TIMING: 170800 CPU: 5527.73, 0.032407/step Wall: 5527.73, 0.032407/step, 4.05718 hours remaining, 178.539062 MB of memory in use. ENERGY: 170800 240.2395 664.1282 725.0749 30.1019 -152903.2651 13662.9038 35.8689 0.0000 24225.4003 -113319.5474 298.1432 -137544.9477 -113258.9663 298.5686 -161.5445 -130.4152 399772.0490 -9.8338 -9.6078 PRESSURE: 171200 50.2895 259.573 45.9988 221.249 -201.63 -22.0401 0.283936 -91.0356 32.8148 GPRESSURE: 171200 87.5681 242.518 19.8302 113.324 -229.283 -77.4351 11.1455 -93.8073 110.547 PRESSAVG: 171200 -15.934 12.9963 18.6229 14.7094 -78.3315 43.5046 21.5758 50.6828 61.3909 GPRESSAVG: 171200 -15.4499 12.0825 18.0869 14.9988 -79.6069 43.5328 20.0362 50.8032 61.7098 TIMING: 171200 CPU: 5540.7, 0.0324119/step Wall: 5540.7, 0.0324119/step, 4.05419 hours remaining, 178.539062 MB of memory in use. ENERGY: 171200 234.8046 670.4474 724.8131 35.6385 -152891.6967 13766.2436 43.0974 0.0000 24181.6342 -113235.0178 297.6045 -137416.6520 -113173.1772 299.5819 -39.5086 -10.3892 398710.0565 -10.9582 -11.1157 PRESSURE: 171600 -81.8392 28.3503 112.615 -60.0458 152.47 315.667 14.4827 283.139 115.651 GPRESSURE: 171600 -9.51659 -4.68555 6.34366 -115.483 225.14 347.461 57.688 294.863 75.0596 PRESSAVG: 171600 -71.6854 19.0427 2.48671 11.9086 40.2183 63.9621 -20.8378 15.9538 26.4093 GPRESSAVG: 171600 -71.1633 18.502 2.14132 12.4002 40.2687 65.0494 -18.5345 14.9438 25.5496 TIMING: 171600 CPU: 5553.66, 0.0324146/step Wall: 5553.66, 0.0324146/step, 4.05093 hours remaining, 178.539062 MB of memory in use. ENERGY: 171600 251.0406 689.1609 712.2825 44.5342 -153517.1384 13975.1797 51.0122 0.0000 24453.8289 -113340.0992 300.9544 -137793.9282 -113278.2181 298.6232 62.0941 96.8943 398457.7150 -1.6860 -1.7816 LDB: ============= START OF LOAD BALANCING ============== 5586.56 LDB: ============== END OF LOAD BALANCING =============== 5586.56 LDB: =============== DONE WITH MIGRATION ================ 5586.56 LDB: ============= START OF LOAD BALANCING ============== 5588.18 LDB: ============== END OF LOAD BALANCING =============== 5588.18 LDB: =============== DONE WITH MIGRATION ================ 5588.18 PRESSURE: 172000 -181.852 -49.4514 -62.873 -79.5704 34.9423 -168.892 -61.4272 -131.994 -300.037 GPRESSURE: 172000 -158.485 -72.9179 -10.8911 -74.6125 98.8755 -131.776 -146.578 -111.749 -302.333 PRESSAVG: 172000 48.1715 -25.6178 -13.8972 -33.8435 22.7305 74.6348 8.15022 74.7694 -93.4233 GPRESSAVG: 172000 47.7549 -25.1285 -13.6047 -32.9629 23.4668 74.1281 6.11343 76.5351 -93.8134 TIMING: 172000 CPU: 5566.63, 0.0324127/step Wall: 5566.63, 0.0324127/step, 4.04709 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172000 208.1154 675.1394 725.9300 43.5363 -152728.8271 13467.9157 45.4692 0.0000 24217.0041 -113345.7170 298.0398 -137562.7211 -113283.5286 298.4618 -148.9822 -120.6477 399542.1449 -7.5071 -7.5306 PRESSURE: 172400 -73.4807 -29.9208 2.68156 12.585 -154.209 -169.74 15.7183 -217.862 -211.179 GPRESSURE: 172400 -42.1822 13.6465 55.4539 -41.1379 -157.457 -283.779 10.298 -146.992 -120.643 PRESSAVG: 172400 50.4279 8.79438 -7.37718 6.92004 -15.785 -40.1001 18.4761 -9.42459 -39.7607 GPRESSAVG: 172400 50.0774 8.61992 -6.99744 6.4128 -15.4944 -40.6914 17.9148 -9.80817 -39.6442 TIMING: 172400 CPU: 5579.59, 0.032405/step Wall: 5579.59, 0.032405/step, 4.04253 hours remaining, 178.539062 MB of memory in use. ENERGY: 172400 214.5673 693.2995 719.8868 38.4082 -152665.4739 13464.8622 51.5031 0.0000 24172.2405 -113310.7062 297.4889 -137482.9467 -113250.1798 299.0835 -146.2896 -106.7605 396837.0026 -1.7059 -1.6871 PRESSURE: 172800 -126.602 150.262 157.857 84.0681 87.098 93.2235 94.7386 85.9791 31.0781 GPRESSURE: 172800 -118.142 142.675 208.32 34.4415 115.958 145.82 -22.899 62.784 107.021 PRESSAVG: 172800 24.5351 31.6997 28.9879 13.697 -6.05195 -7.54935 24.5012 -6.85895 -12.6935 GPRESSAVG: 172800 24.561 31.9059 29.2421 13.0955 -6.52028 -6.7387 26.0253 -7.82737 -11.9776 TIMING: 172800 CPU: 5592.55, 0.0324105/step Wall: 5592.55, 0.0324105/step, 4.03961 hours remaining, 178.539062 MB of memory in use. ENERGY: 172800 235.6708 683.4500 729.3323 37.6016 -152879.6805 13711.1891 43.5212 0.0000 24327.3008 -113111.6146 299.3973 -137438.9154 -113052.1790 298.8563 -2.8087 34.9456 398445.7829 1.9299 2.0210 PRESSURE: 173200 53.4472 68.3436 167.618 60.7748 199.7 -108.306 155.036 -137.503 -16.8227 GPRESSURE: 173200 113.717 29.8885 104.785 100.678 261.499 -68.5222 169.499 -102.739 -21.9788 PRESSAVG: 173200 -56.6005 -9.30738 54.723 -11.7442 28.0702 35.2908 30.8355 14.7414 25.746 GPRESSAVG: 173200 -56.2289 -9.69809 52.6582 -12.0196 28.8542 34.2719 31.1952 13.8838 24.3186 TIMING: 173200 CPU: 5605.52, 0.0324109/step Wall: 5605.52, 0.0324109/step, 4.03606 hours remaining, 178.539062 MB of memory in use. ENERGY: 173200 240.8248 684.2636 718.4755 44.0468 -153086.6108 13887.5864 47.1196 0.0000 24266.1990 -113198.0951 298.6453 -137464.2941 -113132.7681 299.2196 78.7748 117.7460 397236.1453 -0.9281 -1.0187 PRESSURE: 173600 234.785 -102.177 -30.2514 -66.6348 145.07 127.758 -56.6634 81.1543 398.522 GPRESSURE: 173600 277.279 -143.38 18.4662 -41.2814 192.127 116.531 -36.8452 162.329 397.595 PRESSAVG: 173600 -30.4621 -2.8541 67.8543 14.649 -21.1538 27.613 58.7827 -22.0556 40.8835 GPRESSAVG: 173600 -31.0149 -1.63503 69.6506 14.9657 -21.8869 28.402 57.6031 -20.2379 41.8693 TIMING: 173600 CPU: 5618.48, 0.0324082/step Wall: 5618.48, 0.0324082/step, 4.03212 hours remaining, 178.539062 MB of memory in use. ENERGY: 173600 211.6832 675.5320 717.4071 36.8253 -153295.6102 14008.6129 43.6841 0.0000 24442.5325 -113159.3330 300.8154 -137601.8655 -113103.1092 298.9211 259.4589 289.0000 398746.8977 -3.5775 -3.6775 LDB: ============= START OF LOAD BALANCING ============== 5651.38 LDB: ============== END OF LOAD BALANCING =============== 5651.38 LDB: =============== DONE WITH MIGRATION ================ 5651.38 LDB: ============= START OF LOAD BALANCING ============== 5653.01 LDB: ============== END OF LOAD BALANCING =============== 5653.01 LDB: =============== DONE WITH MIGRATION ================ 5653.01 PRESSURE: 174000 -144.433 54.6839 152.202 82.8426 -274.235 216.679 182.172 184.133 -75.4743 GPRESSURE: 174000 -117.996 -11.7451 104.093 87.8295 -296.1 284.685 137.41 138.084 16.4044 PRESSAVG: 174000 -9.15785 -56.0422 11.0038 -51.4642 31.7215 102.306 4.64592 75.0609 11.0186 GPRESSAVG: 174000 -8.75376 -57.4362 9.98176 -51.9869 32.4466 102.304 5.61169 74.0673 10.1375 TIMING: 174000 CPU: 5631.45, 0.0324219/step Wall: 5631.45, 0.0324219/step, 4.03022 hours remaining, 178.539062 MB of memory in use. ENERGY: 174000 239.3588 724.0793 711.4908 44.6409 -152784.2961 13618.6125 46.7282 0.0000 24399.7082 -112999.6774 300.2884 -137399.3856 -112944.0048 299.5567 -164.7143 -132.5638 401113.8319 11.1941 11.2768 PRESSURE: 174400 -267.872 85.2912 -76.6611 68.387 -288.265 53.7132 -112.08 61.2994 102.659 GPRESSURE: 174400 -208.263 -58.1537 -109.94 187.763 -255.911 56.3702 -128.985 14.6498 113.528 PRESSAVG: 174400 18.3356 -13.8068 -60.4857 7.71862 -3.77485 51.6222 -93.1507 48.1098 -20.583 GPRESSAVG: 174400 18.6311 -13.5303 -59.7315 8.1087 -3.78585 51.1413 -94.1718 48.2424 -20.9777 TIMING: 174400 CPU: 5644.41, 0.0324101/step Wall: 5644.41, 0.0324101/step, 4.02515 hours remaining, 178.539062 MB of memory in use. ENERGY: 174400 232.5601 688.6461 694.8082 36.1537 -152545.1775 13491.9173 43.7222 0.0000 24545.8006 -112811.5693 302.0863 -137357.3699 -112743.3644 300.2248 -151.1595 -116.8820 398780.1341 -2.0074 -2.0441 PRESSURE: 174800 -56.841 -38.4394 -122.107 -30.016 -95.553 -79.2845 -132.855 -15.3741 70.6427 GPRESSURE: 174800 -21.5975 13.8783 -146.105 -27.9856 -64.0551 -72.697 -163.649 51.2238 102.095 PRESSAVG: 174800 -18.3707 -36.8696 6.69845 -34.8865 12.2312 16.5016 16.2948 -3.61004 -8.5844 GPRESSAVG: 174800 -19.0324 -36.5945 6.34035 -35.3611 11.4747 16.5876 16.91 -3.98427 -7.67912 TIMING: 174800 CPU: 5657.37, 0.0323947/step Wall: 5657.37, 0.0323947/step, 4.01964 hours remaining, 178.539062 MB of memory in use. ENERGY: 174800 258.9548 665.7234 716.1226 34.8396 -153155.6513 13919.1613 44.3533 0.0000 24439.1813 -113077.3152 300.7742 -137516.4964 -113020.9630 300.4482 -27.2504 5.4809 398548.4624 -4.9080 -5.0790 PRESSURE: 175200 -175.877 -137.224 189.106 -224.218 -262.783 -84.3553 168.75 -25.9173 -319.302 GPRESSURE: 175200 -164.689 -65.445 199.686 -248.949 -185.045 -121.799 46.9098 -34.8738 -317.867 PRESSAVG: 175200 -23.7565 8.04513 3.09136 -4.50594 45.7537 8.16396 4.38643 44.693 -30.2055 GPRESSAVG: 175200 -23.4607 7.97884 3.59859 -5.05911 45.5688 7.9232 3.9041 45.4453 -30.6361 TIMING: 175200 CPU: 5670.34, 0.0324229/step Wall: 5670.34, 0.0324229/step, 4.01954 hours remaining, 178.539062 MB of memory in use. ENERGY: 175200 244.7744 715.2906 713.4450 39.0563 -152444.2940 13474.0662 37.4171 0.0000 24339.4664 -112880.7781 299.5470 -137220.2445 -112825.0309 300.2144 -252.6540 -222.5335 400946.7797 -2.7361 -2.8427 PRESSURE: 175600 -47.9937 8.1466 27.8335 -1.91029 -8.14376 11.4561 -38.937 50.3305 -359.647 GPRESSURE: 175600 -22.3151 36.5237 44.0599 -10.374 17.9313 56.6333 -82.8061 106.31 -312.504 PRESSAVG: 175600 4.62699 -16.3402 -28.0644 -0.437324 -46.0332 -34.5457 -25.298 -9.844 32.8171 GPRESSAVG: 175600 4.50827 -16.7754 -28.6261 0.531523 -45.1705 -33.6942 -24.7316 -10.3742 32.2083 TIMING: 175600 CPU: 5683.3, 0.0324094/step Wall: 5683.3, 0.0324094/step, 4.01426 hours remaining, 178.539062 MB of memory in use. ENERGY: 175600 245.9675 664.5293 710.8284 40.4492 -152587.7556 13575.6802 40.4081 0.0000 24386.8776 -112923.0153 300.1305 -137309.8929 -112858.6463 300.9980 -138.5949 -105.6294 399077.8519 -2.8631 -2.8180 LDB: ============= START OF LOAD BALANCING ============== 5716.2 LDB: ============== END OF LOAD BALANCING =============== 5716.2 LDB: =============== DONE WITH MIGRATION ================ 5716.2 LDB: ============= START OF LOAD BALANCING ============== 5717.83 LDB: ============== END OF LOAD BALANCING =============== 5717.83 LDB: =============== DONE WITH MIGRATION ================ 5717.83 PRESSURE: 176000 79.5808 3.14808 200.444 -23.6887 321.019 -49.6436 48.0937 -162.765 -17.2743 GPRESSURE: 176000 63.2631 1.58643 197.714 5.24336 420.182 -59.4734 -76.149 -136.576 13.5579 PRESSAVG: 176000 10.7585 45.4148 18.4257 23.5195 46.5342 12.0814 -3.16821 28.3973 -76.6234 GPRESSAVG: 176000 10.7016 45.1018 18.2155 23.5483 46.7898 12.3242 -3.43434 29.3304 -76.3879 TIMING: 176000 CPU: 5696.27, 0.0324214/step Wall: 5696.27, 0.0324214/step, 4.01215 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 176000 257.1461 679.8555 716.9202 37.9667 -152797.6464 13859.4595 49.9589 0.0000 24319.7384 -112876.6011 299.3042 -137196.3394 -112822.6826 299.9575 127.7752 165.6677 398354.9662 -6.4436 -6.2988 PRESSURE: 176400 -190.471 140.632 40.9633 117.024 171.719 -50.7419 12.9494 -30.4556 41.8772 GPRESSURE: 176400 -127.058 219.567 26.0702 76.5098 167.195 -55.102 11.5261 5.67759 91.1569 PRESSAVG: 176400 5.66516 51.7276 -28.9082 51.9973 28.2332 30.3101 -51.7312 16.915 -57.5746 GPRESSAVG: 176400 5.37882 52.6331 -28.2628 52.5959 28.1802 30.3977 -53.0441 15.719 -57.4781 TIMING: 176400 CPU: 5709.23, 0.0323874/step Wall: 5709.23, 0.0323874/step, 4.00434 hours remaining, 178.539062 MB of memory in use. ENERGY: 176400 243.2981 713.9209 713.5679 35.7127 -152598.6723 13661.4155 44.6452 0.0000 24440.4338 -112745.6782 300.7896 -137186.1120 -112691.8629 301.2553 7.7085 43.7645 397897.4428 -7.8921 -7.9730 PRESSURE: 176800 -55.248 -43.3109 -76.2677 -56.96 -447.934 -54.5059 -88.9944 -81.5764 -211.434 GPRESSURE: 176800 7.46153 26.2933 -86.3805 -69.365 -424.698 -55.0353 -79.3264 -19.4254 -202.633 PRESSAVG: 176800 3.74641 36.7173 17.2435 26.7228 0.0843117 -42.8921 -18.272 -43.8899 -19.496 GPRESSAVG: 176800 3.56183 36.0063 16.9543 26.7264 -0.0182892 -44.2032 -17.5579 -43.6084 -19.4167 TIMING: 176800 CPU: 5722.2, 0.0324307/step Wall: 5722.2, 0.0324307/step, 4.00609 hours remaining, 178.539062 MB of memory in use. ENERGY: 176800 238.3125 720.5785 723.9362 38.7124 -152123.0197 13397.6531 44.2951 0.0000 24244.4761 -112715.0558 298.3779 -136959.5319 -112659.1400 300.9710 -238.2053 -206.6232 400197.6654 -5.2218 -5.2910 PRESSURE: 177200 -110.951 181.535 69.8373 203.022 -54.6893 197.553 80.9844 229.229 4.83352 GPRESSURE: 177200 17.7026 153.125 68.5988 218.499 -25.5078 115.459 96.494 202.847 -64.9665 PRESSAVG: 177200 29.9883 47.0694 6.14231 54.824 11.3033 37.0272 -15.4376 37.5364 -75.0022 GPRESSAVG: 177200 30.9484 47.6847 6.80087 54.3953 11.224 37.5134 -15.2013 37.064 -76.0539 TIMING: 177200 CPU: 5735.17, 0.0324207/step Wall: 5735.17, 0.0324207/step, 4.00126 hours remaining, 178.539062 MB of memory in use. ENERGY: 177200 225.4980 688.7086 706.3600 42.8978 -152773.9178 13649.2944 34.2803 0.0000 24551.3294 -112875.5492 302.1544 -137426.8786 -112812.1297 300.9147 -53.6023 -24.2573 400418.6327 -11.2369 -11.2938 PRESSURE: 177600 -52.5501 267.534 -24.1473 261.128 -56.9768 63.6377 -79.6806 46.4887 -7.39595 GPRESSURE: 177600 -1.98619 295.249 -72.482 157.072 -71.1683 39.8497 -2.91191 6.54786 58.167 PRESSAVG: 177600 -44.451 11.0856 -17.9454 13.199 49.9054 16.6344 -30.3815 50.4815 -29.7504 GPRESSAVG: 177600 -44.6308 11.1456 -19.4921 13.8844 50.0214 15.8989 -30.2525 51.7957 -29.3861 TIMING: 177600 CPU: 5748.14, 0.0324201/step Wall: 5748.14, 0.0324201/step, 3.99758 hours remaining, 178.539062 MB of memory in use. ENERGY: 177600 240.4176 725.8122 721.5016 41.9805 -152811.6525 13691.0333 41.4961 0.0000 24191.8819 -113157.5292 297.7307 -137349.4111 -113104.7383 299.7299 -38.9743 -4.9958 399081.2434 -8.0987 -7.9985 LDB: ============= START OF LOAD BALANCING ============== 5781.04 LDB: ============== END OF LOAD BALANCING =============== 5781.04 LDB: =============== DONE WITH MIGRATION ================ 5781.04 LDB: ============= START OF LOAD BALANCING ============== 5782.66 LDB: ============== END OF LOAD BALANCING =============== 5782.66 LDB: =============== DONE WITH MIGRATION ================ 5782.66 PRESSURE: 178000 93.5281 163.849 16.4826 107.435 385.531 -135.735 -6.47983 -128.496 270.455 GPRESSURE: 178000 130.577 202.296 -1.34987 138.563 401.432 -26.1529 -13.9089 -208.715 311.28 PRESSAVG: 178000 -1.73787 16.7193 20.2823 -32.6215 51.2437 -20.6646 0.226711 -8.53414 -44.3406 GPRESSAVG: 178000 -1.34306 16.677 20.2395 -33.3477 50.7813 -19.3745 0.0789818 -10.4311 -43.6459 TIMING: 178000 CPU: 5761.11, 0.0324316/step Wall: 5761.11, 0.0324316/step, 3.9954 hours remaining, 178.539062 MB of memory in use. ENERGY: 178000 235.8636 656.9705 725.2537 38.8452 -153293.4119 14109.7461 38.5653 0.0000 24363.1124 -113125.0551 299.8380 -137488.1675 -113074.6330 299.6062 249.8381 281.0963 399868.3274 1.7218 1.9308 PRESSURE: 178400 15.9939 10.3975 -138.831 23.5059 198.671 -190.595 -162.074 -152.488 326.686 GPRESSURE: 178400 25.1323 50.8446 -133.154 -46.2884 258.819 -222.115 -154.799 -214.703 367.902 PRESSAVG: 178400 41.6116 15.8244 18.9159 -2.16072 -17.9072 -83.1145 5.66532 -80.8458 -59.3085 GPRESSAVG: 178400 41.6236 16.0201 18.6938 -1.84501 -17.9927 -82.4946 5.97332 -80.0921 -59.044 TIMING: 178400 CPU: 5774.08, 0.0324206/step Wall: 5774.08, 0.0324206/step, 3.99044 hours remaining, 178.539062 MB of memory in use. ENERGY: 178400 229.0185 662.3145 720.4837 43.6913 -153308.5721 14153.6186 42.4495 0.0000 24188.4635 -113268.5325 297.6886 -137456.9960 -113209.7780 298.9177 180.4506 217.2846 400176.3705 -11.8680 -11.8044 PRESSURE: 178800 -290.75 -54.994 -122.692 -131.506 -61.8416 -55.704 -137.809 5.89495 -224.232 GPRESSURE: 178800 -237.923 -59.7495 -24.2325 -232.579 -95.8065 -25.16 -164.667 -164.079 -136.866 PRESSAVG: 178800 -19.2237 39.0024 22.5394 14.3076 -16.0916 12.2037 45.1262 45.3036 19.0945 GPRESSAVG: 178800 -19.3417 38.9107 22.792 13.7647 -15.7106 11.4651 45.2152 44.6508 18.8844 TIMING: 178800 CPU: 5787.05, 0.0324238/step Wall: 5787.05, 0.0324238/step, 3.98723 hours remaining, 178.539062 MB of memory in use. ENERGY: 178800 242.9666 672.8153 719.0806 37.2510 -152736.6911 13627.0435 44.7679 0.0000 24151.8158 -113240.9504 297.2376 -137392.7662 -113183.1941 299.0292 -192.2745 -156.8651 400394.0737 -5.4069 -5.3893 PRESSURE: 179200 243.576 -224.337 54.3761 -180.686 7.81875 -81.8648 61.1928 -85.4715 69.6492 GPRESSURE: 179200 247.966 -287.317 138.431 -184.799 23.5489 0.374205 -84.0233 6.37123 144.138 PRESSAVG: 179200 -4.08879 -1.54252 -8.92044 39.3378 -27.9127 -14.0387 5.67888 -11.413 14.022 GPRESSAVG: 179200 -4.11634 -2.04974 -8.2156 39.7562 -27.5816 -16.1047 5.53796 -9.22905 13.9784 TIMING: 179200 CPU: 5800.02, 0.0324256/step Wall: 5800.02, 0.0324256/step, 3.98384 hours remaining, 178.539062 MB of memory in use. ENERGY: 179200 214.8258 666.4080 731.6965 38.0141 -152935.5388 13795.3916 41.6934 0.0000 24308.0453 -113139.4642 299.1603 -137447.5095 -113078.4359 298.3793 107.0146 138.5510 399451.3927 -5.9932 -5.9065 PRESSURE: 179600 63.2202 -5.0758 -0.837564 -1.86599 -296.412 47.952 7.23058 74.1466 85.8931 GPRESSURE: 179600 93.7073 -48.1921 12.2147 61.4919 -244.926 -42.6734 -102.312 157.056 99.6788 PRESSAVG: 179600 47.9823 -28.8667 -15.8295 -20.2114 -72.0307 -53.4712 9.07192 -6.74072 37.0827 GPRESSAVG: 179600 48.8865 -27.6443 -16.0039 -20.6545 -71.8703 -52.4337 8.12085 -7.26368 36.438 TIMING: 179600 CPU: 5812.99, 0.0324236/step Wall: 5812.99, 0.0324236/step, 3.98 hours remaining, 178.539062 MB of memory in use. ENERGY: 179600 238.1424 658.1590 720.7236 41.1272 -152748.1514 13663.8141 43.5832 0.0000 24225.8517 -113156.7503 298.1487 -137382.6020 -113096.1732 298.6532 -49.0997 -17.1800 398987.3451 4.3447 4.4847 LDB: ============= START OF LOAD BALANCING ============== 5845.89 LDB: ============== END OF LOAD BALANCING =============== 5845.89 LDB: =============== DONE WITH MIGRATION ================ 5845.89 LDB: ============= START OF LOAD BALANCING ============== 5847.51 LDB: ============== END OF LOAD BALANCING =============== 5847.51 LDB: =============== DONE WITH MIGRATION ================ 5847.52 PRESSURE: 180000 -240.115 -100.64 -24.5842 -128.814 -197.146 34.2832 8.10012 79.0973 -281.777 GPRESSURE: 180000 -259.015 -45.1048 7.68542 -144.242 -122.981 29.0298 16.3003 70.551 -234.365 PRESSAVG: 180000 15.5998 -43.951 -11.7765 -39.4819 12.7666 -32.2718 -19.2741 -6.72649 3.23634 GPRESSAVG: 180000 14.7695 -43.4542 -11.6509 -39.0855 12.7948 -31.8618 -19.2942 -7.41496 4.20686 TIMING: 180000 CPU: 5825.96, 0.0324397/step Wall: 5825.96, 0.0324397/step, 3.97837 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 234.8691 691.0628 724.7559 33.8991 -153000.5308 13662.7018 49.8164 0.0000 24500.7736 -113102.6519 301.5322 -137603.4255 -113046.0846 300.0543 -239.6793 -205.4536 399936.1687 10.5342 10.5904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 180400 -352.966 -100.7 -36.2274 -54.4103 -190.362 96.1685 29.0764 47.7078 278.053 GPRESSURE: 180400 -251.968 -168.751 -73.931 -35.1675 -259.849 133.271 11.8515 26.3159 341.857 PRESSAVG: 180400 3.81003 -40.5279 -19.8397 -35.5309 -16.9486 14.048 -7.2057 -13.9063 19.713 GPRESSAVG: 180400 4.73537 -41.8719 -18.8972 -36.7898 -17.0316 13.3341 -6.55644 -12.56 19.3004 TIMING: 180400 CPU: 5839.01, 0.0326249/step Wall: 5839.01, 0.0326249/step, 3.99746 hours remaining, 178.539062 MB of memory in use. ENERGY: 180400 246.5729 684.6884 736.4261 47.8145 -153052.2007 13776.1126 46.6353 0.0000 24311.7647 -113202.1863 299.2061 -137513.9510 -113144.3636 299.9128 -88.4254 -56.6535 399032.5438 2.1915 2.3347 PRESSURE: 180800 -221.407 -78.8764 -65.212 -105.202 -185.923 15.6334 -5.11761 58.8311 -164.612 GPRESSURE: 180800 -247.968 -80.3654 -128.563 -203.92 -149.688 -17.9006 94.6324 25.2383 -93.3233 PRESSAVG: 180800 -64.6803 -7.75818 -19.8771 18.2757 103.595 46.0435 -4.64062 -4.96684 -5.54362 GPRESSAVG: 180800 -65.3575 -8.09166 -20.4963 19.5296 103.162 47.1 -3.98425 -6.5578 -4.90028 TIMING: 180800 CPU: 5851.99, 0.0324358/step Wall: 5851.99, 0.0324358/step, 3.97068 hours remaining, 178.539062 MB of memory in use. ENERGY: 180800 212.5166 663.8533 732.7260 32.6699 -152770.2817 13605.6176 43.7868 0.0000 24195.1183 -113283.9932 297.7705 -137479.1115 -113226.1757 299.0443 -190.6473 -163.6598 401291.7111 11.1236 10.9681 PRESSURE: 181200 -44.5653 -65.2172 -54.5116 18.58 -58.0906 205.366 -39.0705 162.222 59.4023 GPRESSURE: 181200 6.95518 -62.4657 -90.4023 -23.2112 -29.8347 217.938 -66.0792 118.373 71.8728 PRESSAVG: 181200 -7.62311 -24.7296 -77.8674 2.71121 37.3231 -21.1659 -26.6811 10.9349 22.166 GPRESSAVG: 181200 -8.18217 -25.4521 -77.0899 3.39532 37.5988 -21.3111 -27.9181 11.5585 22.9269 TIMING: 181200 CPU: 5864.96, 0.0324313/step Wall: 5864.96, 0.0324313/step, 3.96652 hours remaining, 178.539062 MB of memory in use. ENERGY: 181200 230.4981 668.9814 726.8116 44.9157 -153299.7045 13888.2520 48.0660 0.0000 24310.3255 -113381.8542 299.1883 -137692.1797 -113332.0860 299.3091 -14.4179 16.3311 400058.2797 17.2887 17.4478 PRESSURE: 181600 -235.748 -19.2772 39.7248 7.25943 -83.2601 6.15612 86.6491 97.4197 -290.081 GPRESSURE: 181600 -215.523 47.973 18.6685 -93.6824 -81.3309 42.5847 64.054 128.226 -223.297 PRESSAVG: 181600 22.4101 -24.0234 17.0056 -15.5889 24.3999 48.5231 51.9029 59.0135 -59.9536 GPRESSAVG: 181600 23.0023 -23.0528 15.94 -17.2158 24.3539 49 52.2206 59.4781 -60.3518 TIMING: 181600 CPU: 5877.93, 0.0324187/step Wall: 5877.93, 0.0324187/step, 3.96139 hours remaining, 178.539062 MB of memory in use. ENERGY: 181600 247.7225 678.5660 710.9064 46.5758 -152827.2235 13683.0220 42.6179 0.0000 24031.8254 -113385.9875 295.7608 -137417.8129 -113328.7130 297.9233 -203.0298 -173.3837 400354.5971 -4.3812 -4.3319 LDB: ============= START OF LOAD BALANCING ============== 5910.83 LDB: ============== END OF LOAD BALANCING =============== 5910.83 LDB: =============== DONE WITH MIGRATION ================ 5910.83 LDB: ============= START OF LOAD BALANCING ============== 5912.45 LDB: ============== END OF LOAD BALANCING =============== 5912.45 LDB: =============== DONE WITH MIGRATION ================ 5912.45 PRESSURE: 182000 11.4589 24.2352 25.9009 -36.0247 -184.824 48.5493 -0.196238 121.314 -284.557 GPRESSURE: 182000 104.631 58.7739 117.374 23.25 -148.308 7.84027 -59.377 110.716 -311.16 PRESSAVG: 182000 -24.7857 15.0053 -22.218 15.6573 -19.6122 20.9016 -29.0776 27.2459 5.03142 GPRESSAVG: 182000 -25.2584 14.7828 -20.7959 15.8464 -19.2652 20.2467 -29.4178 26.5383 5.58499 TIMING: 182000 CPU: 5890.89, 0.0324141/step Wall: 5890.89, 0.0324141/step, 3.95722 hours remaining, 178.539062 MB of memory in use. ENERGY: 182000 243.7765 683.6307 719.1848 43.2464 -153221.6428 13694.0302 49.0263 0.0000 24200.9517 -113587.7962 297.8423 -137788.7479 -113527.6594 297.5607 -152.6408 -118.2791 399250.2357 -13.1222 -12.9796 PRESSURE: 182400 229.363 -143.348 12.8365 -163.894 -88.4044 -85.5305 28.6181 -102.541 86.5606 GPRESSURE: 182400 277.167 -43.6329 -13.4933 -234.663 -50.8124 -73.4315 48.5225 -162.899 118.801 PRESSAVG: 182400 -11.0586 -50.1554 -27.2482 -16.3421 -33.6161 34.8513 -1.18596 32.597 50.4277 GPRESSAVG: 182400 -10.7505 -48.9424 -28.1412 -16.5856 -33.0452 34.1794 -0.269296 33.2129 49.9013 TIMING: 182400 CPU: 5903.85, 0.0323935/step Wall: 5903.85, 0.0323935/step, 3.9511 hours remaining, 178.539062 MB of memory in use. ENERGY: 182400 236.8694 671.2843 727.6724 46.0492 -153301.7001 14039.3542 48.4216 0.0000 24227.5641 -113304.4849 298.1698 -137532.0490 -113244.5794 298.1013 75.8398 115.0519 401064.1266 1.9177 2.0352 PRESSURE: 182800 -278.64 64.5753 -32.2853 37.0516 -53.7373 61.88 2.11328 55.1554 -85.0887 GPRESSURE: 182800 -245.931 125.684 23.7729 9.82571 -68.3209 137.272 -63.6259 13.1776 -5.43221 PRESSAVG: 182800 -9.68455 12.1905 -7.23537 -19.5649 -33.0174 1.78799 -16.6811 2.51505 4.74673 GPRESSAVG: 182800 -9.15803 11.1028 -7.56834 -19.321 -33.3792 1.09142 -17.472 3.01311 4.79149 TIMING: 182800 CPU: 5916.81, 0.0324071/step Wall: 5916.81, 0.0324071/step, 3.94917 hours remaining, 178.539062 MB of memory in use. ENERGY: 182800 239.4757 722.4841 710.7287 40.7921 -153020.9715 13648.9268 47.5812 0.0000 24328.9029 -113282.0799 299.4170 -137610.9828 -113219.3358 298.5623 -139.1554 -106.5613 399877.7214 -12.6518 -12.5819 PRESSURE: 183200 118.947 -15.7305 -199.703 -8.57944 30.3687 -16.9211 -221.941 -49.697 -90.0152 GPRESSURE: 183200 155.358 -42.0125 -172.054 -92.7208 20.6454 46.9847 -170.249 7.3881 -21.5006 PRESSAVG: 183200 0.950344 38.2722 -33.39 34.6873 14.5972 23.1366 3.42882 42.5083 -20.3231 GPRESSAVG: 183200 1.03178 38.2451 -32.661 34.0803 13.8775 22.9191 3.30467 43.239 -19.9204 TIMING: 183200 CPU: 5929.77, 0.0324021/step Wall: 5929.77, 0.0324021/step, 3.94496 hours remaining, 178.539062 MB of memory in use. ENERGY: 183200 240.2264 682.6583 708.9680 32.5929 -153490.3585 13977.8135 43.9047 0.0000 24360.3727 -113443.8220 299.8043 -137804.1947 -113380.3475 298.3750 19.7669 51.5010 398761.9350 -1.5919 -1.6704 PRESSURE: 183600 10.7107 -18.8208 -92.3935 -57.362 -277.567 -99.8977 -104.398 -74.5227 261.666 GPRESSURE: 183600 92.5051 -42.7253 55.8267 -51.4668 -253.401 -78.5743 -242.789 -53.5019 268.338 PRESSAVG: 183600 -46.8742 8.76519 -12.684 -18.4183 93.4683 72.7076 -17.4641 50.5559 -58.3757 GPRESSAVG: 183600 -46.6169 9.05669 -13.2098 -17.8277 93.0663 73.4211 -17.9325 49.4021 -58.5001 TIMING: 183600 CPU: 5942.73, 0.032405/step Wall: 5942.73, 0.032405/step, 3.9417 hours remaining, 178.539062 MB of memory in use. ENERGY: 183600 219.1160 695.6502 735.3468 44.7863 -153069.7297 13770.3793 48.5639 0.0000 24296.3064 -113259.5809 299.0158 -137555.8873 -113201.9550 299.0460 -1.7302 35.8138 398192.0975 -3.9272 -4.0169 LDB: ============= START OF LOAD BALANCING ============== 5975.64 LDB: ============== END OF LOAD BALANCING =============== 5975.64 LDB: =============== DONE WITH MIGRATION ================ 5975.64 LDB: ============= START OF LOAD BALANCING ============== 5977.26 LDB: ============== END OF LOAD BALANCING =============== 5977.26 LDB: =============== DONE WITH MIGRATION ================ 5977.26 PRESSURE: 184000 180.043 87.6629 88.1941 91.3268 186.76 124.711 58.6991 76.0766 112.043 GPRESSURE: 184000 181.195 33.8451 182.981 190.515 246.416 168.382 62.5928 43.6154 169.728 PRESSAVG: 184000 -13.5247 53.3266 -79.1657 74.9337 -0.094458 17.139 -65.6738 -1.76646 25.3048 GPRESSAVG: 184000 -13.9277 53.8751 -78.2492 73.9596 0.0666164 17.1332 -65.9218 -0.915451 25.4011 TIMING: 184000 CPU: 5955.7, 0.0324234/step Wall: 5955.7, 0.0324234/step, 3.94035 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 184000 235.4419 676.6379 724.2788 40.8117 -153101.9947 13778.5042 50.5925 0.0000 24435.4621 -113160.2656 300.7284 -137595.7277 -113106.7810 299.4769 159.6154 199.1133 396455.7538 3.8952 3.8467 PRESSURE: 184400 300.245 -14.5335 -22.9174 69.3892 182.733 115.266 -25.3687 99.7183 99.1999 GPRESSURE: 184400 293.887 -50.3688 21.054 154.528 204.391 170.951 -26.9107 152.904 180.104 PRESSAVG: 184400 63.9735 -16.2508 -10.452 18.3229 -9.81269 3.09091 -31.804 -11.5167 -75.7654 GPRESSAVG: 184400 64.0509 -18.0609 -12.4168 18.9726 -10.1476 3.2422 -30.3256 -12.1804 -75.371 TIMING: 184400 CPU: 5968.67, 0.0324133/step Wall: 5968.67, 0.0324133/step, 3.93551 hours remaining, 178.539062 MB of memory in use. ENERGY: 184400 240.8386 715.2973 716.6225 34.0581 -152927.0330 13876.6203 47.6577 0.0000 24094.0752 -113201.8635 296.5269 -137295.9387 -113144.8444 299.7009 194.0595 226.1274 398425.7913 -7.2015 -7.1559 PRESSURE: 184800 -479.77 41.2916 -170.639 126.022 -84.4143 177.463 -156.366 168.236 -333.89 GPRESSURE: 184800 -488.891 -0.85448 -142.539 147.076 -12.9786 156.649 -159.273 174.893 -302.315 PRESSAVG: 184800 -30.9418 -21.3649 -7.28011 17.6048 26.1097 -33.8717 23.8611 -15.3229 14.7363 GPRESSAVG: 184800 -32.168 -20.5228 -5.4379 17.3656 27.1416 -33.055 22.7873 -15.1202 14.4532 TIMING: 184800 CPU: 5981.63, 0.03241/step Wall: 5981.63, 0.03241/step, 3.93152 hours remaining, 178.539062 MB of memory in use. ENERGY: 184800 279.0062 698.8710 732.5419 39.2526 -152799.6442 13493.8451 55.9225 0.0000 24432.5375 -113067.6674 300.6924 -137500.2049 -113014.8891 300.0039 -299.3582 -268.0616 399750.6781 3.3014 3.1423 PRESSURE: 185200 7.41417 -186.948 -47.6883 -132.515 -126.396 62.6445 -67.6047 88.8717 -14.0304 GPRESSURE: 185200 36.6222 -338.169 -70.4996 -67.8146 -88.4243 -49.3814 -48.909 133.302 15.5993 PRESSAVG: 185200 -4.56339 5.1995 9.81828 -31.5114 -35.683 4.11956 -15.1789 44.3396 7.59876 GPRESSAVG: 185200 -3.44309 5.95578 9.36015 -31.7241 -36.4794 4.33892 -15.6396 43.5333 7.21656 TIMING: 185200 CPU: 5994.6, 0.0324181/step Wall: 5994.6, 0.0324181/step, 3.9289 hours remaining, 178.539062 MB of memory in use. ENERGY: 185200 234.5974 711.3853 722.6500 34.8581 -152669.7515 13632.1802 50.7161 0.0000 24237.1010 -113046.2634 298.2872 -137283.3643 -112988.3161 300.1222 -44.3375 -12.0676 398236.1782 -10.8826 -10.9020 PRESSURE: 185600 -115.222 43.3851 35.6076 87.5818 134.671 316.689 70.4366 385.253 -71.9476 GPRESSURE: 185600 -117.197 40.7942 47.536 -19.1796 148.778 253.102 95.3654 374.431 14.9459 PRESSAVG: 185600 1.08959 -52.1112 -25.2569 -45.0223 -38.2101 40.583 -20.8431 25.3028 64.2052 GPRESSAVG: 185600 0.881568 -51.9933 -25.4416 -45.0471 -38.2949 39.7743 -20.0495 25.5792 64.1639 TIMING: 185600 CPU: 6007.56, 0.0324095/step Wall: 6007.56, 0.0324095/step, 3.92426 hours remaining, 178.539062 MB of memory in use. ENERGY: 185600 239.5079 697.5606 717.4231 35.6122 -153014.5165 13632.2045 42.6352 0.0000 24449.2517 -113200.3214 300.8981 -137649.5730 -113137.3037 300.0307 -17.4993 15.5091 397140.6749 9.0282 8.9168 LDB: ============= START OF LOAD BALANCING ============== 6040.47 LDB: ============== END OF LOAD BALANCING =============== 6040.47 LDB: =============== DONE WITH MIGRATION ================ 6040.47 LDB: ============= START OF LOAD BALANCING ============== 6042.1 LDB: ============== END OF LOAD BALANCING =============== 6042.1 LDB: =============== DONE WITH MIGRATION ================ 6042.1 PRESSURE: 186000 -308.344 64.6521 30.5416 83.5462 148.158 -50.7903 22.5343 -66.5124 97.6497 GPRESSURE: 186000 -241.896 25.2964 109.721 59.599 197.907 -110.989 -41.438 97.688 97.6082 PRESSAVG: 186000 -28.0239 12.9967 -80.0515 44.2212 12.6658 -23.1196 -49.3343 -8.91241 49.3257 GPRESSAVG: 186000 -28.3355 13.1117 -80.0446 43.9343 13.4936 -22.7663 -50.1679 -8.02018 48.9084 TIMING: 186000 CPU: 6020.54, 0.0324386/step Wall: 6020.54, 0.0324386/step, 3.92418 hours remaining, 178.539062 MB of memory in use. ENERGY: 186000 237.0978 664.3209 713.9413 45.8081 -153158.9751 13612.0002 48.1109 0.0000 24346.2368 -113491.4590 299.6303 -137837.6957 -113438.2857 299.1720 -20.8454 17.8728 397752.6544 11.3225 11.3555 PRESSURE: 186400 30.4361 -51.7967 -281.4 -31.8017 118.282 -12.5022 -306.263 11.6467 388.938 GPRESSURE: 186400 88.5547 9.55424 -204.62 -40.4296 125.39 78.2785 -215.031 -150.073 423.936 PRESSAVG: 186400 37.3823 4.56157 0.75276 12.6773 47.5574 20.1759 -10.7314 31.1023 -55.8308 GPRESSAVG: 186400 37.8468 4.52855 -0.373775 12.9494 46.3885 20.8963 -10.5738 29.1814 -54.8524 TIMING: 186400 CPU: 6033.51, 0.0324251/step Wall: 6033.51, 0.0324251/step, 3.91893 hours remaining, 178.539062 MB of memory in use. ENERGY: 186400 232.9567 681.2843 703.9980 37.6731 -153455.4478 13948.8022 41.8949 0.0000 24330.4980 -113478.3406 299.4366 -137808.8386 -113418.4066 298.8080 179.2190 212.6267 397869.5097 9.7030 9.7943 PRESSURE: 186800 187.24 173.789 -19.4568 168.563 126.984 45.6615 -23.4214 102.036 -154.199 GPRESSURE: 186800 215.029 23.0989 25.7871 186.901 149.888 83.0809 -39.6261 18.1089 -96.9464 PRESSAVG: 186800 61.1336 22.5233 22.0732 7.26528 -10.3798 -6.19352 11.1069 37.2108 -18.3939 GPRESSAVG: 186800 61.1367 22.3131 22.5797 7.04845 -9.68713 -7.10931 12.0784 39.3997 -18.8976 TIMING: 186800 CPU: 6046.48, 0.0324182/step Wall: 6046.48, 0.0324182/step, 3.91449 hours remaining, 178.539062 MB of memory in use. ENERGY: 186800 222.3615 696.8552 720.7030 40.4733 -153218.8851 13916.4169 45.4514 0.0000 24236.4551 -113340.1687 298.2792 -137576.6238 -113285.4484 298.4333 53.3419 89.3237 399707.7168 10.7866 10.8507 PRESSURE: 187200 -79.0524 -158.079 67.0958 -112.795 73.9351 -55.9951 58.3672 0.40641 39.6022 GPRESSURE: 187200 28.8397 -174.464 12.9632 22.4379 72.2752 -26.7023 100.093 -97.0182 32.2509 PRESSAVG: 187200 14.2685 13.2319 28.5094 24.7446 1.77968 72.6174 17.5867 43.7645 -37.5975 GPRESSAVG: 187200 13.8623 13.5196 29.2998 24.8543 1.50833 71.9544 16.7124 43.1188 -37.5224 TIMING: 187200 CPU: 6059.45, 0.0324207/step Wall: 6059.45, 0.0324207/step, 3.9112 hours remaining, 178.539062 MB of memory in use. ENERGY: 187200 220.9410 682.1219 706.5472 28.3097 -152900.7314 13795.8500 50.0825 0.0000 24239.6175 -113177.2615 298.3181 -137416.8790 -113121.5432 298.5266 11.4950 44.4553 399575.5418 -7.1831 -7.3839 PRESSURE: 187600 -119.17 -35.953 41.8024 -24.5273 -55.0476 -46.0521 12.1984 -26.5723 -93.9236 GPRESSURE: 187600 -76.0029 -136.077 120.931 95.2435 -16.9193 44.3794 -39.3487 -53.1733 -75.8044 PRESSAVG: 187600 -30.3738 -42.0956 -19.2718 -57.8846 -47.1706 -36.5122 -11.4551 19.0238 77.2428 GPRESSAVG: 187600 -30.5783 -43.2607 -20.6706 -57.6407 -47.1387 -34.6991 -10.8713 18.2387 77.4833 TIMING: 187600 CPU: 6072.42, 0.0324258/step Wall: 6072.42, 0.0324258/step, 3.90821 hours remaining, 178.539062 MB of memory in use. ENERGY: 187600 226.9989 673.3465 725.9150 27.6659 -153042.8511 13794.1912 40.6497 0.0000 24294.6801 -113259.4037 298.9958 -137554.0838 -113197.0514 299.0944 -89.3805 -56.2422 399396.8679 -0.1005 -0.0779 LDB: ============= START OF LOAD BALANCING ============== 6105.32 LDB: ============== END OF LOAD BALANCING =============== 6105.32 LDB: =============== DONE WITH MIGRATION ================ 6105.32 LDB: ============= START OF LOAD BALANCING ============== 6106.94 LDB: ============== END OF LOAD BALANCING =============== 6106.94 LDB: =============== DONE WITH MIGRATION ================ 6106.94 PRESSURE: 188000 -25.5688 84.5857 32.3339 20.8869 118.693 136.556 -50.9288 117.95 17.8451 GPRESSURE: 188000 15.7597 97.202 -34.4219 -79.4643 144.7 149.026 -2.12799 136.98 63.7761 PRESSAVG: 188000 22.7364 5.02448 -12.3103 6.49869 5.11588 33.3521 -35.9645 -5.53185 -2.73113 GPRESSAVG: 188000 23.7751 5.27034 -11.8 6.38455 4.60466 31.912 -35.8155 -4.85824 -2.88292 TIMING: 188000 CPU: 6085.39, 0.0324323/step Wall: 6085.39, 0.0324323/step, 3.90539 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 188000 216.3704 700.7425 707.9209 38.4641 -153015.0405 13681.7913 45.2528 0.0000 24175.3225 -113449.1760 297.5269 -137624.4985 -113389.7782 298.4928 36.9898 74.7451 397391.5880 8.3737 8.4989 PRESSURE: 188400 113.219 -1.0977 -40.1114 -33.307 128.349 23.9883 -43.3663 57.0227 -29.9743 GPRESSURE: 188400 168.12 14.9096 -42.3494 -112.176 97.524 107.238 -74.3143 19.6602 30.308 PRESSAVG: 188400 22.0316 8.0904 4.47406 14.1459 9.77946 -28.4339 5.57025 -15.9179 -36.3694 GPRESSAVG: 188400 22.1314 7.61648 4.6982 13.3972 9.89295 -27.1255 5.31918 -16.1743 -36.6557 TIMING: 188400 CPU: 6098.35, 0.0324124/step Wall: 6098.35, 0.0324124/step, 3.89939 hours remaining, 178.539062 MB of memory in use. ENERGY: 188400 213.9661 694.4376 723.7880 47.4358 -152886.5779 13804.2014 44.0290 0.0000 24280.9009 -113077.8190 298.8262 -137358.7199 -113023.6114 299.3885 70.5312 98.6505 398874.8963 -1.5194 -1.5438 PRESSURE: 188800 23.0212 -77.2341 -216.492 -78.2518 -251.017 -117.394 -213.374 -72.5807 102.112 GPRESSURE: 188800 63.2238 -95.4478 -221.5 -83.4507 -143.41 -160.133 -123.821 -45.6089 76.8015 PRESSAVG: 188800 -40.4333 -55.6749 74.2385 -55.4443 25.7672 -52.5772 20.7542 -19.8228 25.1728 GPRESSAVG: 188800 -40.2534 -55.1205 74.335 -55.1227 25.9384 -53.3932 20.2482 -19.8298 25.0076 TIMING: 188800 CPU: 6111.32, 0.0324238/step Wall: 6111.32, 0.0324238/step, 3.89716 hours remaining, 178.539062 MB of memory in use. ENERGY: 188800 210.3295 660.8232 730.0217 41.3331 -152956.5980 13615.9297 46.1903 0.0000 24428.8566 -113223.1139 300.6471 -137651.9705 -113166.6826 299.7059 -41.9614 -1.1281 399538.3146 3.5022 3.5642 PRESSURE: 189200 -29.7409 -7.95233 93.4157 -96.8562 -114.135 105.867 -14.1197 57.5628 -130.885 GPRESSURE: 189200 17.1161 -9.0678 3.51459 -100.366 -75.2111 186.747 -7.98432 -28.3903 -129.534 PRESSAVG: 189200 1.71533 -29.7233 64.4855 -31.3044 49.5464 -11.3875 57.5082 -1.21211 -68.1673 GPRESSAVG: 189200 1.82489 -29.4354 63.6491 -31.3139 49.2111 -10.6261 58.8674 -1.07509 -67.7388 TIMING: 189200 CPU: 6124.29, 0.0324146/step Wall: 6124.29, 0.0324146/step, 3.89245 hours remaining, 178.539062 MB of memory in use. ENERGY: 189200 232.9348 666.8883 713.6667 35.0716 -152976.5819 13621.6642 52.5379 0.0000 24393.2620 -113260.5565 300.2090 -137653.8185 -113200.9461 299.0554 -91.5869 -62.5429 398529.5733 -5.6352 -5.5676 PRESSURE: 189600 -177.471 -116.763 157.889 -132.427 -17.6009 -27.8223 141.091 -17.5227 78.2188 GPRESSURE: 189600 -88.5139 -77.6038 166.83 -193.949 -36.9456 -0.245536 100.538 41.9441 116.003 PRESSAVG: 189600 30.245 25.8169 50.8579 27.8996 16.4861 -51.3282 13.9344 -71.3887 -34.9379 GPRESSAVG: 189600 30.1467 25.9603 51.6638 27.937 16.4003 -52.3959 12.2872 -71.4947 -34.4701 TIMING: 189600 CPU: 6137.25, 0.0324036/step Wall: 6137.25, 0.0324036/step, 3.88753 hours remaining, 178.539062 MB of memory in use. ENERGY: 189600 233.9223 671.9165 714.0346 49.5863 -152754.1218 13645.0560 43.4379 0.0000 24273.8403 -113122.3279 298.7393 -137396.1682 -113068.9038 299.2196 -38.9512 -3.1520 398201.6092 3.9311 4.0256 LDB: ============= START OF LOAD BALANCING ============== 6170.15 LDB: ============== END OF LOAD BALANCING =============== 6170.15 LDB: =============== DONE WITH MIGRATION ================ 6170.15 LDB: ============= START OF LOAD BALANCING ============== 6171.78 LDB: ============== END OF LOAD BALANCING =============== 6171.78 LDB: =============== DONE WITH MIGRATION ================ 6171.78 PRESSURE: 190000 256.655 28.7803 187.889 53.2178 397.021 128.361 230.596 90.5085 104.66 GPRESSURE: 190000 326.378 -74.9547 174.394 -49.3712 412.477 143.852 244.757 113.525 121.328 PRESSAVG: 190000 11.2375 -40.6031 -9.06145 1.30345 -49.2907 -15.2384 35.6174 -26.0532 43.4343 GPRESSAVG: 190000 11.6961 -40.4807 -9.09083 1.86396 -49.1784 -14.1493 36.8298 -25.9432 42.8555 TIMING: 190000 CPU: 6150.22, 0.0324345/step Wall: 6150.22, 0.0324345/step, 3.88763 hours remaining, 178.539062 MB of memory in use. ENERGY: 190000 215.1478 708.1148 714.8760 36.5142 -153197.0748 13919.3154 45.4592 0.0000 24380.5930 -113177.0545 300.0531 -137557.6475 -113116.4719 299.3109 252.7786 286.7276 398158.2146 1.7937 1.7911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 190400 213.454 124.1 1.85697 88.8025 -98.2111 -306.921 31.2004 -288.929 70.2317 GPRESSURE: 190400 241.294 181.935 -99.8683 20.258 -43.8537 -250.772 133.913 -279.458 81.0738 PRESSAVG: 190400 -12.4056 47.0549 -74.6639 39.7877 6.76458 12.206 -77.2227 -17.8453 16.7359 GPRESSAVG: 190400 -12.7876 46.5985 -74.2154 38.9877 7.10399 12.0582 -77.9529 -17.8891 16.9369 TIMING: 190400 CPU: 6163.28, 0.0326389/step Wall: 6163.28, 0.0326389/step, 3.90851 hours remaining, 178.539062 MB of memory in use. ENERGY: 190400 230.0294 685.9779 717.0965 34.3883 -153186.0595 13887.6213 45.8991 0.0000 24190.4279 -113394.6191 297.7128 -137585.0471 -113338.5486 298.5167 61.8249 92.8380 398426.3783 3.6983 3.7511 PRESSURE: 190800 166.96 -133.657 70.7985 -133.836 -134.557 64.5535 40.3375 10.2319 53.968 GPRESSURE: 190800 225.756 -145.586 87.5282 -158.421 -75.3786 55.7744 21.983 -84.6452 45.6584 PRESSAVG: 190800 -2.7493 42.1163 -9.99591 33.0427 14.2125 -37.3827 -29.974 -50.4703 -29.8963 GPRESSAVG: 190800 -2.61604 41.4413 -11.5971 32.7047 14.1664 -36.9404 -29.7987 -51.6514 -30.2915 TIMING: 190800 CPU: 6176.25, 0.0324191/step Wall: 6176.25, 0.0324191/step, 3.87858 hours remaining, 178.539062 MB of memory in use. ENERGY: 190800 244.4012 667.4564 713.5436 40.2638 -153320.2714 14024.6392 40.8386 0.0000 24210.2001 -113378.9286 297.9561 -137589.1286 -113314.9090 297.6947 28.7905 65.3452 399448.1775 -6.1444 -6.2471 PRESSURE: 191200 -120.588 -117.65 -46.9674 -110.559 50.684 -9.33641 -34.5926 13.9283 74.1157 GPRESSURE: 191200 -120.964 -43.9266 32.9156 -160.594 103.04 78.6819 -60.1106 -2.50014 121.863 PRESSAVG: 191200 34.5679 -67.5976 -44.4123 -62.853 8.17875 -7.3088 -26.1737 -23.7501 -27.1649 GPRESSAVG: 191200 34.8855 -68.6344 -42.7825 -61.6107 7.73418 -7.77816 -25.8212 -22.9428 -26.7284 TIMING: 191200 CPU: 6189.21, 0.0324186/step Wall: 6189.21, 0.0324186/step, 3.87493 hours remaining, 178.539062 MB of memory in use. ENERGY: 191200 245.9293 673.2997 734.8946 34.5160 -152988.8275 13830.5415 50.3498 0.0000 24277.2765 -113142.0200 298.7816 -137419.2965 -113088.8916 298.7222 1.4039 34.6461 400020.8619 5.1939 5.2971 PRESSURE: 191600 55.1006 -23.5658 72.237 -53.6359 -122.049 53.8028 137.602 -55.1589 186.343 GPRESSURE: 191600 92.6685 129.409 42.3383 -106.768 -71.0598 45.3925 185.689 -6.11941 217.689 PRESSAVG: 191600 -8.01333 -43.5692 -1.45335 -27.8747 7.73839 27.958 18.4927 14.8532 19.7082 GPRESSAVG: 191600 -8.9007 -41.8193 -2.88075 -28.7205 8.58729 27.6127 19.2825 15.1091 20.105 TIMING: 191600 CPU: 6202.19, 0.0324305/step Wall: 6202.19, 0.0324305/step, 3.87274 hours remaining, 178.539062 MB of memory in use. ENERGY: 191600 234.4866 663.0418 712.3472 40.7271 -152826.6200 13630.4843 44.4893 0.0000 24231.3133 -113269.7304 298.2159 -137501.0437 -113204.4373 299.0789 39.7983 79.7660 397248.9954 6.4778 6.5972 LDB: ============= START OF LOAD BALANCING ============== 6235.09 LDB: ============== END OF LOAD BALANCING =============== 6235.09 LDB: =============== DONE WITH MIGRATION ================ 6235.09 LDB: ============= START OF LOAD BALANCING ============== 6236.72 LDB: ============== END OF LOAD BALANCING =============== 6236.72 LDB: =============== DONE WITH MIGRATION ================ 6236.72 PRESSURE: 192000 -326.596 -65.0457 61.7006 -88.127 -154.914 -73.2375 32.8523 -95.8508 87.9387 GPRESSURE: 192000 -263.321 -130.031 64.0941 -10.9268 -158.744 -138.477 36.1976 12.4204 129.285 PRESSAVG: 192000 -27.9638 -16.5569 -20.8121 -30.2352 -73.1601 -26.1141 8.17451 -28.3455 69.0362 GPRESSAVG: 192000 -27.6839 -16.7846 -20.147 -30.3545 -73.4264 -25.5416 6.85792 -28.6153 68.8918 TIMING: 192000 CPU: 6215.16, 0.032431/step Wall: 6215.16, 0.032431/step, 3.86919 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 192000 227.5121 667.9732 725.2468 44.0231 -152729.9203 13598.5356 46.1656 0.0000 24158.2850 -113262.1790 297.3172 -137420.4640 -113201.4550 298.8028 -131.1902 -97.5931 399604.8613 -10.6959 -10.7395 PRESSURE: 192400 69.3018 -71.0681 -97.3195 -73.5952 -26.141 -108.245 -76.7401 -158.411 7.11176 GPRESSURE: 192400 132.305 -66.4639 -95.5602 -117.667 40.3224 -63.4923 -14.2902 -86.0303 -29.9055 PRESSAVG: 192400 40.9914 17.8612 19.4912 22.8602 -38.6688 -21.304 39.5056 -45.9769 -14.5973 GPRESSAVG: 192400 41.1442 18.1594 20.0687 23.2599 -38.7784 -20.7344 39.0082 -46.0504 -15.0406 TIMING: 192400 CPU: 6228.12, 0.0324101/step Wall: 6228.12, 0.0324101/step, 3.86311 hours remaining, 178.539062 MB of memory in use. ENERGY: 192400 239.8181 694.8640 717.9586 46.6785 -153003.9100 13823.4561 46.5662 0.0000 24282.6812 -113151.8874 298.8481 -137434.5686 -113092.1182 298.9743 16.7575 47.5740 399597.5238 -4.0916 -4.2249 PRESSURE: 192800 -183.454 18.1985 126.578 30.3298 77.2865 22.2145 154.349 56.4684 -54.1156 GPRESSURE: 192800 -133.338 -72.7214 102.067 51.2142 109.468 -4.54507 172.012 27.7793 -35.5587 PRESSAVG: 192800 9.01153 56.9331 -0.335148 46.0579 -35.7148 -27.3711 7.97689 -41.8346 0.724937 GPRESSAVG: 192800 9.0908 57.0482 -1.44042 45.8081 -35.0856 -28.289 9.44796 -41.2697 0.476306 TIMING: 192800 CPU: 6241.09, 0.032423/step Wall: 6241.09, 0.032423/step, 3.86103 hours remaining, 178.539062 MB of memory in use. ENERGY: 192800 225.3968 701.1426 709.2534 46.5335 -153282.3443 13795.9008 44.0036 0.0000 24377.0060 -113383.1078 300.0090 -137760.1137 -113317.3143 298.9193 -53.4277 -19.8094 399850.8448 -8.6595 -8.5062 PRESSURE: 193200 68.6244 16.4857 -143.15 51.8454 -87.4593 -61.3887 -172.999 -93.3579 26.6996 GPRESSURE: 193200 68.1576 -42.5763 -88.0813 82.4649 -89.8283 -51.2674 -168.929 -149.234 121.948 PRESSAVG: 193200 -76.5259 51.5664 -12.0273 34.7258 9.42711 -27.6815 -10.0527 8.28597 39.5045 GPRESSAVG: 193200 -76.2744 50.6855 -11.2771 34.3978 8.87479 -28.8393 -10.1656 8.55121 39.601 TIMING: 193200 CPU: 6254.06, 0.032417/step Wall: 6254.06, 0.032417/step, 3.85672 hours remaining, 178.539062 MB of memory in use. ENERGY: 193200 248.3177 668.6145 713.4609 47.0621 -152853.5281 13736.1331 43.9972 0.0000 24147.6259 -113248.3167 297.1860 -137395.9426 -113190.2063 298.7775 2.6215 33.4257 398541.3900 -9.1981 -9.2662 PRESSURE: 193600 1.31225 56.1997 17.1479 18.3083 -198.294 -7.77301 -3.7609 41.7528 -153.609 GPRESSURE: 193600 47.0942 15.1717 3.35383 44.5974 -196.841 14.6081 20.6068 15.5193 -117.875 PRESSAVG: 193600 -29.9881 26.6337 9.96216 13.3369 27.5506 43.8157 12.9592 50.6933 -9.43309 GPRESSAVG: 193600 -30.6166 26.3668 11.0523 13.3328 28.2043 45.3268 12.5125 50.5413 -9.2348 TIMING: 193600 CPU: 6267.03, 0.0324174/step Wall: 6267.03, 0.0324174/step, 3.85317 hours remaining, 178.539062 MB of memory in use. ENERGY: 193600 252.2274 679.6427 731.5194 43.3720 -152851.9723 13668.5362 48.3968 0.0000 24321.0964 -113107.1813 299.3209 -137428.2777 -113045.6819 299.2110 -116.8637 -89.2072 398589.3230 -3.9569 -3.8824 LDB: ============= START OF LOAD BALANCING ============== 6299.93 LDB: ============== END OF LOAD BALANCING =============== 6299.93 LDB: =============== DONE WITH MIGRATION ================ 6299.93 LDB: ============= START OF LOAD BALANCING ============== 6301.55 LDB: ============== END OF LOAD BALANCING =============== 6301.55 LDB: =============== DONE WITH MIGRATION ================ 6301.55 PRESSURE: 194000 -174.572 -246.449 7.2017 -233.559 216.321 229.517 52.6201 121.489 98.7329 GPRESSURE: 194000 -114.243 -170.675 62.282 -169.381 255.913 167.144 -60.0776 107.652 91.8024 PRESSAVG: 194000 -101.996 21.3443 -65.7024 25.965 55.2381 30.7996 -0.87311 35.3292 28.0605 GPRESSAVG: 194000 -101.456 21.1032 -67.097 26.3567 54.9516 28.7777 -1.56441 35.6242 27.7639 TIMING: 194000 CPU: 6280, 0.0324322/step Wall: 6280, 0.0324322/step, 3.85133 hours remaining, 178.539062 MB of memory in use. ENERGY: 194000 231.4354 681.3255 698.7379 38.6687 -153029.4796 13815.7315 46.7907 0.0000 24501.6714 -113015.1185 301.5432 -137516.7899 -112955.0212 299.9294 46.8272 77.8240 399448.7977 -6.2326 -6.2469 PRESSURE: 194400 156.285 -54.7923 78.6829 -86.7347 246.381 -18.3018 66.9322 -33.9807 245.514 GPRESSURE: 194400 175.176 32.4945 59.1911 -81.418 316.4 -60.8404 43.8186 35.0047 272.044 PRESSAVG: 194400 -13.0498 -15.7482 0.33526 -13.4818 -10.3012 27.3026 17.8589 2.72644 7.907 GPRESSAVG: 194400 -13.6037 -15.8018 0.163177 -13.1924 -9.9096 28.3834 18.7642 2.03133 8.07665 TIMING: 194400 CPU: 6292.96, 0.0324082/step Wall: 6292.96, 0.0324082/step, 3.84488 hours remaining, 178.539062 MB of memory in use. ENERGY: 194400 227.6939 704.6279 716.8277 39.7947 -152980.9015 13896.2314 43.7883 0.0000 24441.8339 -112910.1038 300.8068 -137351.9377 -112853.7970 300.8371 216.0601 254.5398 398369.2797 -5.1480 -5.1456 PRESSURE: 194800 -100.882 -24.1149 240.453 2.20994 -29.3969 75.7275 166.395 37.4374 -249.287 GPRESSURE: 194800 -92.5089 -61.1594 204.578 75.6752 20.5004 103.138 172.013 -28.1322 -209.71 PRESSAVG: 194800 13.3508 20.4669 0.891528 -9.69927 -33.2039 -27.5235 -15.9234 -5.98106 31.7844 GPRESSAVG: 194800 12.684 20.0109 1.68378 -10.0652 -33.2365 -27.0767 -16.6003 -6.87481 32.6373 TIMING: 194800 CPU: 6305.92, 0.0323991/step Wall: 6305.92, 0.0323992/step, 3.8402 hours remaining, 178.539062 MB of memory in use. ENERGY: 194800 237.2204 676.8314 737.9520 40.4962 -152531.3458 13501.2431 51.6232 0.0000 24413.3444 -112872.6352 300.4562 -137285.9796 -112813.3500 301.1686 -126.5218 -93.9063 399238.5048 3.9771 4.0283 PRESSURE: 195200 -374.873 -66.9201 69.2287 -69.8936 -226.541 3.2404 67.4444 30.4758 -126.653 GPRESSURE: 195200 -356.981 -106.629 121.713 -55.2189 -203.177 -77.1453 -109.188 17.161 -55.2554 PRESSAVG: 195200 -5.75048 -6.50892 -20.7217 10.212 8.59116 53.7239 -28.489 39.9269 12.0044 GPRESSAVG: 195200 -5.13875 -5.16598 -21.2846 9.71023 8.20537 52.6277 -28.171 40.681 11.6735 TIMING: 195200 CPU: 6318.89, 0.0324127/step Wall: 6318.89, 0.0324127/step, 3.8382 hours remaining, 178.539062 MB of memory in use. ENERGY: 195200 247.7140 704.6987 725.0066 39.7774 -152164.2745 13339.2702 42.4902 0.0000 24241.4493 -112823.8682 298.3407 -137065.3175 -112765.3085 301.2665 -242.6890 -205.1376 400119.6839 4.9484 4.9134 PRESSURE: 195600 250.868 30.2484 216.243 -49.309 36.7464 128.887 161.346 100.469 111.209 GPRESSURE: 195600 292.677 -19.7292 198.392 -72.2758 120.097 163.125 143.66 69.114 106.23 PRESSAVG: 195600 -11.8399 32.4392 22.7739 2.4354 10.4237 -24.1398 -12.2314 -21.6574 22.7325 GPRESSAVG: 195600 -12.4199 32.1593 24.0315 2.2612 10.5778 -23.9126 -12.7019 -22.4307 22.5303 TIMING: 195600 CPU: 6331.85, 0.032405/step Wall: 6331.85, 0.032405/step, 3.83369 hours remaining, 178.539062 MB of memory in use. ENERGY: 195600 229.5993 713.8209 711.0673 38.3423 -152900.1812 13900.2058 40.5972 0.0000 24272.0083 -112994.5401 298.7168 -137266.5484 -112933.4012 300.5147 132.9413 173.0013 399335.5842 7.1054 6.8961 LDB: ============= START OF LOAD BALANCING ============== 6364.74 LDB: ============== END OF LOAD BALANCING =============== 6364.74 LDB: =============== DONE WITH MIGRATION ================ 6364.74 LDB: ============= START OF LOAD BALANCING ============== 6366.36 LDB: ============== END OF LOAD BALANCING =============== 6366.36 LDB: =============== DONE WITH MIGRATION ================ 6366.37 PRESSURE: 196000 94.6832 -204.143 -121.575 -261.747 148.138 -173.989 -158.486 -164.532 127.41 GPRESSURE: 196000 92.1863 -207.51 -171.375 -252.03 191.541 -263.188 -161.094 -124.336 180.987 PRESSAVG: 196000 -64.6518 -53.9268 62.6557 -39.1865 66.5119 32.1314 35.07 23.9319 -11.1327 GPRESSAVG: 196000 -65.5291 -54.1811 62.2153 -38.4501 67.1224 31.0829 35.6071 25.5424 -10.7504 TIMING: 196000 CPU: 6344.81, 0.0323972/step Wall: 6344.81, 0.0323972/step, 3.82917 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 196000 222.7216 709.3907 713.8915 46.2767 -152914.0842 13950.9186 48.9591 0.0000 24292.6547 -112929.2712 298.9709 -137221.9259 -112877.7954 300.0935 123.4106 154.9047 399377.0332 -3.0909 -3.0524 PRESSURE: 196400 -333.882 -143.092 -273.089 -93.2332 -95.5069 9.90567 -183.433 13.2207 -354.419 GPRESSURE: 196400 -277.713 -229.959 -350.736 -147.501 -97.7206 46.9597 -98.9557 34.5028 -315.025 PRESSAVG: 196400 -6.3699 29.6502 -0.778185 -24.2735 15.7826 -39.2311 13.9255 -33.2427 22.29 GPRESSAVG: 196400 -5.60711 29.7074 -1.18334 -24.8496 15.7037 -38.0528 13.557 -34.9966 22.2686 TIMING: 196400 CPU: 6357.77, 0.0324053/step Wall: 6357.77, 0.0324053/step, 3.82652 hours remaining, 178.539062 MB of memory in use. ENERGY: 196400 243.8123 685.0188 717.5510 39.8236 -152289.0733 13408.7345 43.7010 0.0000 24456.8518 -112693.5803 300.9917 -137150.4321 -112633.2463 300.6557 -261.2694 -230.1529 400467.6796 10.5676 10.7884 PRESSURE: 196800 -340.991 -77.3359 48.3174 -117.021 -389.107 45.4767 195.181 31.4039 -174.988 GPRESSURE: 196800 -334.489 -59.1825 109.4 -191.827 -308.96 -32.4565 231.516 105.718 -162.188 PRESSAVG: 196800 -36.5101 2.66569 34.6075 8.18009 46.9545 33.171 72.0473 38.8031 8.71569 GPRESSAVG: 196800 -35.6351 1.95879 35.0379 7.8391 46.5733 32.3099 71.2341 39.7833 9.04924 TIMING: 196800 CPU: 6370.73, 0.0324046/step Wall: 6370.73, 0.0324046/step, 3.82284 hours remaining, 178.539062 MB of memory in use. ENERGY: 196800 220.7589 677.8923 712.5273 45.7694 -152503.6542 13417.3807 47.0772 0.0000 24485.5751 -112896.6734 301.3452 -137382.2484 -112835.5328 301.1580 -301.6954 -268.5459 400408.5976 6.3867 6.6625 PRESSURE: 197200 -175.892 74.6998 63.7129 3.62434 -73.7667 30.399 138.118 70.9924 -68.0035 GPRESSURE: 197200 -126.004 3.22799 75.4657 79.2718 -59.5564 -2.05754 160.821 91.1689 -39.6892 PRESSAVG: 197200 -29.7537 25.5341 -13.7156 41.6976 85.8606 58.4233 0.426634 65.5891 -87.0395 GPRESSAVG: 197200 -30.4832 26.6634 -14.8769 42.6078 86.3233 58.8066 2.11437 65.6649 -86.4056 TIMING: 197200 CPU: 6383.69, 0.032401/step Wall: 6383.69, 0.032401/step, 3.81881 hours remaining, 178.539062 MB of memory in use. ENERGY: 197200 259.0630 686.1016 695.4209 38.5019 -152538.7373 13609.5127 39.6878 0.0000 24337.2886 -112873.1608 299.5202 -137210.4494 -112814.2723 299.9045 -105.8874 -75.0831 400378.2036 -10.3108 -10.1885 PRESSURE: 197600 -148.382 -16.9178 -92.8277 87.9269 -96.4907 47.4761 -32.2616 35.0763 167.925 GPRESSURE: 197600 -106.122 6.81379 -69.9184 139.071 -39.0393 66.1367 -59.4683 40.9951 165.869 PRESSAVG: 197600 -4.07027 -2.80855 5.80266 25.0549 10.4957 41.8932 8.76876 44.5112 -10.9291 GPRESSAVG: 197600 -3.71168 -3.47811 7.40343 24.4788 11.1645 41.4639 6.66455 43.3996 -11.8065 TIMING: 197600 CPU: 6396.66, 0.0324178/step Wall: 6396.66, 0.0324178/step, 3.81719 hours remaining, 178.539062 MB of memory in use. ENERGY: 197600 241.1693 682.8540 713.2485 41.5417 -152455.1783 13625.6541 44.3428 0.0000 24174.5574 -112931.8104 297.5174 -137106.3679 -112873.6643 300.1326 -25.6490 6.9027 399635.6703 -1.5012 -1.4513 LDB: ============= START OF LOAD BALANCING ============== 6429.56 LDB: ============== END OF LOAD BALANCING =============== 6429.56 LDB: =============== DONE WITH MIGRATION ================ 6429.56 LDB: ============= START OF LOAD BALANCING ============== 6431.18 LDB: ============== END OF LOAD BALANCING =============== 6431.18 LDB: =============== DONE WITH MIGRATION ================ 6431.18 PRESSURE: 198000 60.2362 -17.7119 -50.7295 -57.5195 -220.16 -62.8357 -88.4569 -58.3115 -83.6638 GPRESSURE: 198000 174.231 -95.661 -117.405 -71.8396 -228.667 -75.2597 94.6703 -100.99 -90.0669 PRESSAVG: 198000 -39.6424 32.5388 -32.3785 32.3371 10.642 0.71932 -28.2658 -17.4229 27.7677 GPRESSAVG: 198000 -38.6685 32.8654 -32.7897 33.804 9.24085 0.926971 -25.9567 -17.4991 28.4673 TIMING: 198000 CPU: 6409.62, 0.032405/step Wall: 6409.62, 0.032405/step, 3.81209 hours remaining, 178.539062 MB of memory in use. ENERGY: 198000 243.3130 670.4262 726.2488 47.8142 -152650.1629 13620.4326 42.8248 0.0000 24368.7365 -112930.3668 299.9072 -137299.1033 -112869.8605 299.8819 -81.1957 -48.1676 399607.0357 -0.4109 -0.3201 PRESSURE: 198400 -26.1589 -178.113 -114.865 -183.944 -17.3349 -186.441 -95.5599 -170.193 -30.2525 GPRESSURE: 198400 -3.29616 -125.063 -38.4364 -160.142 31.7402 -181.953 -164.622 -127.445 -10.9255 PRESSAVG: 198400 -0.0894325 -13.3506 2.3347 -21.9723 23.7116 -11.247 18.4947 44.7865 -19.3135 GPRESSAVG: 198400 -0.474357 -12.5813 4.21209 -22.6351 25.2624 -10.5346 16.7306 45.6044 -20.1232 TIMING: 198400 CPU: 6422.58, 0.0324048/step Wall: 6422.58, 0.0324048/step, 3.80846 hours remaining, 178.539062 MB of memory in use. ENERGY: 198400 230.8118 678.7329 714.5014 39.4976 -153058.7605 13787.7400 52.2323 0.0000 24504.3601 -113050.8844 301.5763 -137555.2445 -112989.5058 300.0758 -24.5821 5.8395 399472.6205 1.4362 1.5549 PRESSURE: 198800 88.0492 -65.3397 175.524 -65.5794 0.0821516 13.6897 150.177 30.4363 -435.273 GPRESSURE: 198800 106.204 -17.5452 147.572 -145.081 38.0455 47.1516 213.776 -1.30025 -398.05 PRESSAVG: 198800 51.6852 -16.9519 -49.2382 -24.4064 8.40264 -10.5403 -25.235 6.63961 -39.9919 GPRESSAVG: 198800 51.5876 -17.3996 -49.7408 -24.4323 7.8196 -9.99345 -25.113 6.57999 -38.924 TIMING: 198800 CPU: 6435.55, 0.032417/step Wall: 6435.55, 0.032417/step, 3.8063 hours remaining, 178.539062 MB of memory in use. ENERGY: 198800 233.3121 671.1736 737.5367 40.0833 -152742.6010 13579.9353 46.0169 0.0000 24385.4790 -113049.0643 300.1133 -137434.5433 -112996.0001 299.4785 -115.7138 -84.6002 399657.1912 6.6986 6.8277 PRESSURE: 199200 31.5083 157.471 31.4133 103.93 -167.204 75.2883 -9.83933 60.65 -16.6937 GPRESSURE: 199200 76.0455 185.671 55.7482 61.8006 -140.036 264.784 -45.9625 12.9505 14.0517 PRESSAVG: 199200 22.709 12.9553 15.5043 8.48604 -2.00788 37.5299 21.4601 56.8357 -50.6286 GPRESSAVG: 199200 22.0719 12.2024 14.6086 8.60413 -1.25946 37.839 21.8654 56.3034 -50.3119 TIMING: 199200 CPU: 6448.52, 0.0324261/step Wall: 6448.52, 0.0324261/step, 3.80376 hours remaining, 178.539062 MB of memory in use. ENERGY: 199200 227.1608 702.3050 708.3289 47.2108 -152759.2040 13686.8238 48.0522 0.0000 24314.0313 -113025.2911 299.2340 -137339.3224 -112966.6453 299.4005 -50.7966 -16.6464 398839.3066 -9.9758 -9.8331 PRESSURE: 199600 148.197 217.345 53.2917 266.545 -170.32 96.8624 122.096 39.6461 269.113 GPRESSURE: 199600 96.5166 288.069 88.8572 197.714 -45.0842 76.9124 82.5341 89.2077 283.83 PRESSAVG: 199600 -34.6376 40.0654 -22.4659 47.4389 14.8364 42.1947 6.2155 51.8324 23.1326 GPRESSAVG: 199600 -34.6494 40.4703 -21.4528 47.0702 14.9865 41.5208 5.91118 51.5548 23.3271 TIMING: 199600 CPU: 6461.49, 0.0324113/step Wall: 6461.49, 0.0324113/step, 3.79843 hours remaining, 178.539062 MB of memory in use. ENERGY: 199600 215.2364 710.4459 711.7117 48.2463 -152872.3547 13881.7670 43.5040 0.0000 24357.3484 -112904.0949 299.7671 -137261.4434 -112850.6509 299.8897 82.3298 111.7542 399169.7123 1.1105 1.2214 LDB: ============= START OF LOAD BALANCING ============== 6494.39 LDB: ============== END OF LOAD BALANCING =============== 6494.39 LDB: =============== DONE WITH MIGRATION ================ 6494.39 LDB: ============= START OF LOAD BALANCING ============== 6496.01 LDB: ============== END OF LOAD BALANCING =============== 6496.01 LDB: =============== DONE WITH MIGRATION ================ 6496.01 PRESSURE: 200000 117.772 -87.6089 90.0548 -88.3433 -212.065 186.123 114.94 132.503 223.062 GPRESSURE: 200000 178.739 -34.16 72.5728 -149.641 -195.209 163.179 129.742 44.9783 253.584 PRESSAVG: 200000 -21.3466 42.2588 19.6003 30.4884 5.96177 33.8585 19.8266 36.9187 0.0525698 GPRESSAVG: 200000 -20.4145 41.7698 19.0954 30.6524 6.14223 35.5578 19.2567 36.702 -1.04363 TIMING: 200000 CPU: 6474.46, 0.0324403/step Wall: 6474.46, 0.0324403/step, 3.79822 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 244.0110 660.4231 708.6665 42.2611 -152826.0062 13750.8640 47.0761 0.0000 24388.7756 -112983.9286 300.1538 -137372.7042 -112925.7689 300.3606 42.9230 79.0384 398761.5796 -5.1107 -5.1053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 200400 8.83014 22.2439 51.8306 -46.0677 109.253 -56.4751 -37.5967 -91.3557 -133.085 GPRESSURE: 200400 74.9029 133.162 71.6585 -18.2781 74.8493 -17.9834 59.8104 -163.969 -73.8371 PRESSAVG: 200400 -6.91504 11.4682 17.0273 0.810727 -38.615 45.0871 23.7412 49.1717 33.1597 GPRESSAVG: 200400 -7.36751 12.1747 18.0732 1.41631 -39.0668 44.6044 23.3908 48.4745 33.9507 TIMING: 200400 CPU: 6487.52, 0.032637/step Wall: 6487.52, 0.032637/step, 3.81763 hours remaining, 178.539062 MB of memory in use. ENERGY: 200400 246.8760 680.9002 700.4256 42.4641 -152942.0027 13733.0294 46.4835 0.0000 24344.0002 -113147.8236 299.6028 -137491.8238 -113094.7141 300.3568 -5.0005 25.3050 397635.8504 -4.1234 -4.1612 PRESSURE: 200800 -263.619 65.8459 -91.2745 107.776 41.3854 -42.8294 -19.687 -53.0284 -360.407 GPRESSURE: 200800 -271.157 69.9564 -54.9863 234.11 55.1953 -59.6415 0.147054 -45.9577 -274.779 PRESSAVG: 200800 -21.3262 -21.4155 -22.4546 -34.204 36.9074 -17.0162 7.76208 6.07314 -1.31142 GPRESSAVG: 200800 -21.8334 -21.5243 -23.0684 -34.2054 37.6328 -17.1041 8.56162 6.87906 -2.06973 TIMING: 200800 CPU: 6500.48, 0.0324171/step Wall: 6500.48, 0.0324171/step, 3.7883 hours remaining, 178.539062 MB of memory in use. ENERGY: 200800 247.1243 712.8249 715.8162 39.7790 -152852.9587 13577.0587 46.0793 0.0000 24447.0910 -113067.1853 300.8715 -137514.2763 -113008.2617 299.6103 -194.2133 -163.5801 398974.5563 4.7566 4.5766 PRESSURE: 201200 293.435 100.263 -182.945 52.304 250.705 201.757 -148.227 255.655 276.609 GPRESSURE: 201200 307.302 112.749 -208.607 -3.92002 259.909 220.928 -88.7305 171.287 358.623 PRESSAVG: 201200 -62.7109 25.8155 -12.992 14.588 53.0631 7.86202 -29.8055 -16.7331 24.9333 GPRESSAVG: 201200 -63.3928 26.053 -13.5928 13.1417 53.5076 6.48144 -30.2837 -16.4872 25.3882 TIMING: 201200 CPU: 6513.46, 0.0324427/step Wall: 6513.46, 0.0324427/step, 3.78769 hours remaining, 178.539062 MB of memory in use. ENERGY: 201200 230.1738 701.2906 721.3304 41.4511 -153222.0536 14083.3978 48.9005 0.0000 24346.3382 -113049.1712 299.6316 -137395.5094 -112994.9327 300.0244 273.5833 308.6115 399375.4174 5.0951 5.1677 PRESSURE: 201600 -204.663 195.832 95.5337 220.044 51.0604 137.533 161.571 162.143 -119.53 GPRESSURE: 201600 -194.446 151.198 47.3457 207.404 66.2871 73.3352 154.529 170.563 -28.8746 PRESSAVG: 201600 21.0838 -29.9617 -2.22573 -19.3964 -7.20052 46.0648 14.6591 7.90126 -38.0551 GPRESSAVG: 201600 22.4859 -30.21 -2.35006 -18.0109 -8.00463 47.0736 15.3667 7.45998 -38.0947 TIMING: 201600 CPU: 6526.43, 0.0324277/step Wall: 6526.43, 0.0324277/step, 3.78234 hours remaining, 178.539062 MB of memory in use. ENERGY: 201600 232.7972 691.4393 724.2798 38.3608 -152743.1065 13644.9308 54.9317 0.0000 24356.0367 -113000.3302 299.7509 -137356.3669 -112944.6716 299.8177 -91.0444 -52.3444 400282.0159 -8.0573 -7.8711 LDB: ============= START OF LOAD BALANCING ============== 6559.34 LDB: ============== END OF LOAD BALANCING =============== 6559.34 LDB: =============== DONE WITH MIGRATION ================ 6559.34 LDB: ============= START OF LOAD BALANCING ============== 6560.96 LDB: ============== END OF LOAD BALANCING =============== 6560.96 LDB: =============== DONE WITH MIGRATION ================ 6560.96 PRESSURE: 202000 -29.1485 41.5985 -38.6945 3.81681 50.0245 -81.3981 -66.941 -125.934 28.2634 GPRESSURE: 202000 51.3704 125.357 -87.8336 -116.707 40.912 -99.5553 -13.4861 -152.426 65.8117 PRESSAVG: 202000 18.5179 1.862 10.1548 7.97428 21.5825 52.0599 45.2087 60.8309 11.3228 GPRESSAVG: 202000 18.7865 1.97236 10.604 7.45871 21.5775 50.0344 43.6417 62.6908 10.7166 TIMING: 202000 CPU: 6539.41, 0.0324428/step Wall: 6539.41, 0.0324428/step, 3.78048 hours remaining, 178.539062 MB of memory in use. ENERGY: 202000 235.9759 711.5618 714.3612 30.4722 -152986.2171 13780.3660 51.7375 0.0000 24484.3778 -112977.3648 301.3304 -137461.7426 -112917.2272 299.7322 16.3798 52.6980 399408.9764 17.1411 17.0269 PRESSURE: 202400 216.847 -74.1551 59.6642 -57.4796 -38.2046 69.1131 92.106 114.422 35.8224 GPRESSURE: 202400 252.988 -82.0627 11.8563 -125.899 9.12623 159.888 196.649 63.3853 57.1074 PRESSAVG: 202400 -18.3644 36.5228 -11.742 5.24292 47.3454 35.9937 -16.9691 21.6085 -53.5481 GPRESSAVG: 202400 -19.061 36.5578 -12.766 5.581 47.7337 36.5999 -15.0819 19.9091 -52.5204 TIMING: 202400 CPU: 6552.39, 0.0324446/step Wall: 6552.39, 0.0324446/step, 3.77709 hours remaining, 178.539062 MB of memory in use. ENERGY: 202400 225.9588 691.9283 721.2327 38.2291 -153162.5427 13899.9709 43.9901 0.0000 24484.8273 -113056.4055 301.3359 -137541.2328 -112989.0026 300.2661 71.4883 106.4071 398443.7733 -8.1890 -7.9492 PRESSURE: 202800 -78.5456 9.29968 -28.2866 -8.16806 176.739 99.9801 -90.1513 71.9623 -253.961 GPRESSURE: 202800 -15.19 34.9896 -28.3391 -3.79965 258.138 163.134 -186.227 59.5203 -292.495 PRESSAVG: 202800 21.0029 -31.9655 36.2155 -32.2809 -39.0659 -30.3986 11.8186 -25.7284 9.57873 GPRESSAVG: 202800 21.2365 -32.1806 36.8998 -31.749 -39.0413 -30.6845 11.474 -25.7896 9.34956 TIMING: 202800 CPU: 6565.37, 0.0324474/step Wall: 6565.37, 0.0324474/step, 3.77381 hours remaining, 178.539062 MB of memory in use. ENERGY: 202800 235.9693 704.7609 705.9965 40.6766 -152825.9244 13513.1837 41.2212 0.0000 24382.8394 -113201.2769 300.0808 -137584.1163 -113146.0236 300.0230 -51.9226 -16.5156 397336.9228 -2.8281 -2.8184 PRESSURE: 203200 -21.4885 -62.2058 39.4664 -64.1486 66.4276 -9.86889 43.1882 25.8454 -339.284 GPRESSURE: 203200 4.93013 -85.201 12.3208 -63.65 74.7995 4.04307 163.135 111.281 -271.4 PRESSAVG: 203200 45.8224 -17.5904 55.484 -23.7859 -51.4888 1.44157 18.4677 -19.1021 7.84217 GPRESSAVG: 203200 45.9645 -16.8048 55.0319 -24.2768 -50.9542 2.60143 16.8581 -18.6297 7.73073 TIMING: 203200 CPU: 6578.34, 0.0324342/step Wall: 6578.34, 0.0324342/step, 3.76867 hours remaining, 178.539062 MB of memory in use. ENERGY: 203200 240.2867 689.6617 717.8641 36.9553 -152996.8611 13730.3797 46.2039 0.0000 24371.1691 -113164.3406 299.9372 -137535.5097 -113105.5295 299.5346 -98.1150 -63.8901 399207.5154 0.7253 0.9137 PRESSURE: 203600 35.7568 -124.015 -108.752 -188.085 62.9869 58.6057 -54.5582 94.9597 -63.5915 GPRESSURE: 203600 83.1293 -143.855 -22.5308 -161.266 60.333 134.598 17.6145 89.4679 -17.8832 PRESSAVG: 203600 17.6379 7.34649 3.8421 -9.24436 -5.76695 23.8923 28.9318 47.1766 -24.096 GPRESSAVG: 203600 17.9855 7.76995 4.2678 -8.77245 -5.93729 24.098 30.082 46.6333 -24.4041 TIMING: 203600 CPU: 6591.31, 0.0324372/step Wall: 6591.31, 0.0324372/step, 3.76542 hours remaining, 178.539062 MB of memory in use. ENERGY: 203600 233.0911 715.8332 715.7673 45.4259 -152892.1575 13663.4822 39.6644 0.0000 24317.4863 -113161.4071 299.2765 -137478.8934 -113102.2019 300.1515 11.7174 41.8597 398096.4983 -4.0750 -4.1186 LDB: ============= START OF LOAD BALANCING ============== 6624.22 LDB: ============== END OF LOAD BALANCING =============== 6624.22 LDB: =============== DONE WITH MIGRATION ================ 6624.22 LDB: ============= START OF LOAD BALANCING ============== 6625.84 LDB: ============== END OF LOAD BALANCING =============== 6625.84 LDB: =============== DONE WITH MIGRATION ================ 6625.84 PRESSURE: 204000 -240.62 -199.376 -24.8911 -204.891 -153.928 17.5321 -38.7742 8.01779 -279.458 GPRESSURE: 204000 -239.668 -254.032 -44.0702 -187.195 -98.8218 -66.0457 -17.0628 70.7376 -231.953 PRESSAVG: 204000 -24.1172 -22.8234 -32.6726 -48.7481 41.4782 20.4938 18.4754 27.2625 -30.6735 GPRESSAVG: 204000 -24.2661 -22.8203 -32.727 -49.29 41.8631 20.4468 18.7311 26.7613 -30.757 TIMING: 204000 CPU: 6604.29, 0.0324405/step Wall: 6604.29, 0.0324405/step, 3.7622 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 204000 237.4854 702.5666 720.6806 44.3566 -153028.5186 13604.0704 37.6282 0.0000 24498.8823 -113182.8485 301.5089 -137681.7308 -113121.6676 299.3494 -224.6689 -190.1477 399034.6994 -4.4375 -4.3867 PRESSURE: 204400 -19.4328 -169.059 -58.8564 -210.872 -136.896 -122.844 -77.5115 -83.9483 356.5 GPRESSURE: 204400 -9.54156 -180.889 20.3136 -278.471 -102.63 -123.265 -146.852 -53.3228 411.169 PRESSAVG: 204400 10.748 -21.0919 -46.062 -5.15552 -0.06977 -5.25137 -46.9556 1.46776 -31.3866 GPRESSAVG: 204400 10.3716 -21.3491 -45.2254 -5.2835 0.267949 -5.40495 -47.597 1.90432 -31.1304 TIMING: 204400 CPU: 6617.27, 0.0324429/step Wall: 6617.27, 0.0324429/step, 3.75887 hours remaining, 178.539062 MB of memory in use. ENERGY: 204400 228.6656 669.0670 720.8267 36.2079 -153022.3910 13831.3819 37.4539 0.0000 24181.7539 -113317.0342 297.6060 -137498.7881 -113256.4507 298.9221 66.7239 99.6658 398574.9288 -6.9028 -6.8303 PRESSURE: 204800 -9.81804 -171.639 -53.5914 -96.5825 -131.749 -114.421 -9.55425 -129.291 235.642 GPRESSURE: 204800 57.5999 -224.33 -141.554 -64.6559 -151.723 -200.476 30.4482 -143.22 297.119 PRESSAVG: 204800 -7.48647 17.3946 -76.792 -24.0845 -40.601 -55.619 -65.6869 -45.5815 30.5536 GPRESSAVG: 204800 -6.61833 17.6685 -76.468 -23.3042 -41.8329 -54.8086 -65.8048 -45.7704 30.5178 TIMING: 204800 CPU: 6630.23, 0.0323954/step Wall: 6630.23, 0.0323954/step, 3.74977 hours remaining, 178.539062 MB of memory in use. ENERGY: 204800 225.5022 672.8231 720.3592 38.0716 -153042.5380 13766.1816 45.9513 0.0000 24473.2075 -113100.4414 301.1929 -137573.6489 -113041.4469 299.1471 31.3584 67.6655 398514.8539 -5.8446 -5.9778 PRESSURE: 205200 -154.996 -10.3185 -134.651 -16.886 -142.37 -78.0449 -176.661 -79.537 -358.886 GPRESSURE: 205200 -138.497 -36.8822 -153.128 54.3013 -87.9365 -52.2671 -227.435 -70.8938 -334.011 PRESSAVG: 205200 24.966 0.349231 -0.953857 -0.380647 -18.2491 -5.5629 -6.85641 -9.58811 11.4493 GPRESSAVG: 205200 24.4418 -0.801066 -1.52139 0.654477 -17.6197 -5.63354 -7.98631 -9.96244 11.585 TIMING: 205200 CPU: 6643.18, 0.0323768/step Wall: 6643.18, 0.0323768/step, 3.74402 hours remaining, 178.539062 MB of memory in use. ENERGY: 205200 245.0320 662.5254 718.5617 46.4964 -152690.3614 13533.4451 42.7614 0.0000 24353.7610 -113087.7785 299.7229 -137441.5395 -113031.2545 299.4560 -218.7506 -186.8151 400692.2926 6.0554 6.1357 PRESSURE: 205600 27.0951 -5.52935 -69.8421 -24.2637 -74.3387 -149.152 -40.7015 -123.597 247.474 GPRESSURE: 205600 71.3045 -55.9273 -67.6545 -32.8033 -71.9548 -220.796 -84.3788 -83.7778 301.746 PRESSAVG: 205600 3.4918 -22.6135 26.7611 -32.4619 18.1397 -19.7564 13.2559 -32.7166 -11.8043 GPRESSAVG: 205600 4.47466 -22.964 25.561 -33.5335 17.4251 -19.3291 14.6543 -32.094 -12.1561 TIMING: 205600 CPU: 6656.13, 0.032389/step Wall: 6656.13, 0.032389/step, 3.74183 hours remaining, 178.539062 MB of memory in use. ENERGY: 205600 239.7044 716.9474 721.3399 40.5568 -153017.3561 13787.1660 43.9261 0.0000 24570.1838 -112897.5317 302.3864 -137467.7155 -112833.9715 299.9649 66.7435 100.3653 399242.5537 3.2757 3.2479 LDB: ============= START OF LOAD BALANCING ============== 6689.02 LDB: ============== END OF LOAD BALANCING =============== 6689.03 LDB: =============== DONE WITH MIGRATION ================ 6689.03 LDB: ============= START OF LOAD BALANCING ============== 6690.65 LDB: ============== END OF LOAD BALANCING =============== 6690.65 LDB: =============== DONE WITH MIGRATION ================ 6690.65 PRESSURE: 206000 68.6127 -85.8893 -24.5018 -100.719 -83.9519 71.3489 32.8293 73.5963 169.246 GPRESSURE: 206000 116.796 -163.79 -22.7526 -40.6778 -14.8143 68.7141 -31.5807 161.731 151.654 PRESSAVG: 206000 5.96514 6.14315 -2.14532 -25.8774 4.06559 -20.2098 3.50696 -16.0542 -18.0152 GPRESSAVG: 206000 5.1987 7.38167 -1.01435 -24.8088 5.04006 -21.4625 3.7341 -14.1628 -17.7937 TIMING: 206000 CPU: 6669.09, 0.0323985/step Wall: 6669.09, 0.0323985/step, 3.73933 hours remaining, 178.539062 MB of memory in use. ENERGY: 206000 235.0288 710.9669 716.1784 46.0589 -152610.3529 13611.0732 39.8202 0.0000 24274.6303 -112976.5962 298.7490 -137251.2265 -112916.5950 300.1065 51.3023 84.5452 399234.9780 -2.6615 -2.5183 PRESSURE: 206400 228.148 -48.7795 -241.099 -73.9431 -170.802 -66.0152 -293.323 -51.2269 81.754 GPRESSURE: 206400 262.136 -6.63672 -189.521 -88.181 -141.692 26.6615 -234.272 -164.099 113.874 PRESSAVG: 206400 32.4942 12.3206 -72.5019 9.77481 -55.0694 -24.3906 -69.7662 -52.9301 3.15965 GPRESSAVG: 206400 32.6962 10.7078 -72.5097 8.88806 -55.3669 -23.3379 -69.6428 -55.3669 2.98272 TIMING: 206400 CPU: 6682.06, 0.0324194/step Wall: 6682.06, 0.0324194/step, 3.73813 hours remaining, 178.539062 MB of memory in use. ENERGY: 206400 246.9482 694.4145 718.8594 31.7486 -153052.4910 13814.6272 44.9006 0.0000 24417.7222 -113083.2703 300.5101 -137500.9924 -113023.8701 299.8753 46.3666 78.1059 399128.2886 -6.4719 -6.5626 PRESSURE: 206800 -149.937 16.2396 -156.687 14.7681 90.9521 -41.6175 -207.223 -91.4144 207.941 GPRESSURE: 206800 -164.682 47.6397 -120.546 1.27957 123.606 6.21898 -158.906 -54.7632 281.68 PRESSAVG: 206800 23.4763 19.6307 7.86458 21.9678 -10.8023 -42.0703 -22.8968 -25.9869 -6.43881 GPRESSAVG: 206800 23.457 20.341 6.75507 22.1989 -11.363 -42.0632 -22.5261 -24.5454 -6.21636 TIMING: 206800 CPU: 6695.03, 0.0324264/step Wall: 6695.03, 0.0324264/step, 3.73534 hours remaining, 178.539062 MB of memory in use. ENERGY: 206800 249.8851 704.3940 723.9708 39.6407 -152913.0042 13826.0889 42.8705 0.0000 24391.3108 -112934.8435 300.1850 -137326.1542 -112876.7917 300.6596 49.6519 80.2012 398518.3075 2.0784 1.9592 PRESSURE: 207200 156.165 82.0832 57.5657 66.1833 16.2393 46.6222 18.1696 70.5625 233.72 GPRESSURE: 207200 237.183 85.8892 102.367 4.67911 91.8657 -37.2539 38.4783 215.254 186.936 PRESSAVG: 207200 -13.8716 53.4221 28.5091 69.8608 -17.9051 -35.7028 -16.8904 -30.0877 28.7269 GPRESSAVG: 207200 -13.5855 52.4568 29.4824 70.9407 -17.4001 -36.3002 -17.1941 -30.5534 27.9999 TIMING: 207200 CPU: 6708, 0.0324181/step Wall: 6708, 0.0324181/step, 3.73078 hours remaining, 178.539062 MB of memory in use. ENERGY: 207200 218.4736 660.8198 708.4303 40.5942 -152878.0704 13824.6753 40.1118 0.0000 24404.7880 -112980.1773 300.3509 -137384.9653 -112922.4432 300.6795 135.3750 171.9948 399045.0084 -1.0166 -0.9952 PRESSURE: 207600 -121.828 32.4624 155.088 49.588 -132.819 138.277 67.4386 47.8656 256.947 GPRESSURE: 207600 -86.1752 73.3766 95.62 34.7671 -83.3673 189.554 127.328 87.091 284.877 PRESSAVG: 207600 -15.6708 9.50127 -45.3701 -14.0675 -15.9467 -27.5069 -101.976 -61.4965 -6.15856 GPRESSAVG: 207600 -15.8951 10.5061 -45.2538 -15.5677 -15.801 -26.5793 -101.839 -61.8674 -6.11844 TIMING: 207600 CPU: 6720.97, 0.0324286/step Wall: 6720.97, 0.0324286/step, 3.72839 hours remaining, 178.539062 MB of memory in use. ENERGY: 207600 228.0558 687.6453 722.4649 50.3241 -152656.8339 13655.7767 43.2078 0.0000 24142.4832 -113126.8760 297.1227 -137269.3593 -113065.6652 299.9494 0.7666 38.4447 398746.2249 -12.5920 -12.6049 LDB: ============= START OF LOAD BALANCING ============== 6753.87 LDB: ============== END OF LOAD BALANCING =============== 6753.87 LDB: =============== DONE WITH MIGRATION ================ 6753.87 LDB: ============= START OF LOAD BALANCING ============== 6755.5 LDB: ============== END OF LOAD BALANCING =============== 6755.5 LDB: =============== DONE WITH MIGRATION ================ 6755.5 PRESSURE: 208000 -129.768 -58.1075 -54.7384 -89.2146 -68.9911 -114.418 44.1636 -76.5617 326.736 GPRESSURE: 208000 -51.8169 -55.4765 -153.642 -123.21 -73.6688 -184.372 42.3139 -50.3062 361.85 PRESSAVG: 208000 -34.6672 33.1091 45.6901 61.43 -30.4151 42.0551 23.1125 14.1383 56.7323 GPRESSAVG: 208000 -34.2723 33.6514 45.6577 61.354 -30.0319 39.5066 22.8305 15.5556 56.341 TIMING: 208000 CPU: 6733.94, 0.0324326/step Wall: 6733.94, 0.0324326/step, 3.72525 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 208000 238.4784 691.9344 711.8988 41.1743 -152856.7457 13702.7173 46.8950 0.0000 24247.4297 -113176.2179 298.4143 -137423.6476 -113125.7920 299.9406 42.6592 78.7880 396833.5324 -2.7833 -2.6544 PRESSURE: 208400 11.8936 -46.6383 -87.0138 -50.8941 -212.505 -93.082 -5.7463 3.96376 5.39397 GPRESSURE: 208400 -17.8195 -25.8459 -77.8611 -144.968 -187.673 -77.304 -100.198 12.1416 113.406 PRESSAVG: 208400 -15.5893 16.743 -41.3628 20.4672 -46.732 -40.7532 -27.7148 -16.9067 60.0153 GPRESSAVG: 208400 -16.0558 15.6568 -41.7317 21.3127 -47.2695 -39.8806 -28.364 -17.0889 60.8788 TIMING: 208400 CPU: 6746.92, 0.032445/step Wall: 6746.92, 0.032445/step, 3.72306 hours remaining, 178.539062 MB of memory in use. ENERGY: 208400 259.2582 664.2895 726.2106 38.0876 -153171.2531 13814.0179 48.5129 0.0000 24117.3459 -113503.5304 296.8133 -137620.8763 -113450.4784 299.5247 -65.0724 -30.6956 398768.2002 -0.7687 -0.8155 PRESSURE: 208800 -51.2633 111.428 -144.424 85.3174 -59.5376 179.162 -179.349 182.614 -22.1893 GPRESSURE: 208800 -62.137 107.082 -237.178 151.038 22.2893 203.529 -181.19 110.423 -5.11043 PRESSAVG: 208800 43.6034 17.9933 -14.7282 -12.6863 -48.2257 -33.2314 8.45399 -2.4034 26.5394 GPRESSAVG: 208800 44.7267 18.5929 -14.3056 -13.7638 -48.7925 -32.5009 8.95376 -4.27548 25.626 TIMING: 208800 CPU: 6759.9, 0.0324417/step Wall: 6759.9, 0.0324417/step, 3.71908 hours remaining, 178.539062 MB of memory in use. ENERGY: 208800 240.5983 675.9578 740.0538 48.0794 -153014.4898 13741.8752 39.8175 0.0000 24122.8476 -113405.2601 296.8810 -137528.1078 -113342.3327 298.4704 -44.3301 -14.9860 398509.2943 7.3057 7.1867 PRESSURE: 209200 -228.333 295.876 199.042 212.777 -386.321 -82.4644 138.601 3.42637 -456.972 GPRESSURE: 209200 -161.573 255.937 255.273 184.854 -365.963 -134.017 82.4615 18.3683 -430.49 PRESSAVG: 209200 -55.1324 27.9948 -48.6563 15.0313 76.9634 -53.8978 -32.6034 -39.1654 -17.0726 GPRESSAVG: 209200 -56.3356 28.5149 -48.5119 14.4211 77.515 -54.0661 -33.1261 -38.2365 -16.748 TIMING: 209200 CPU: 6772.87, 0.0324243/step Wall: 6772.87, 0.0324243/step, 3.71349 hours remaining, 178.539062 MB of memory in use. ENERGY: 209200 225.8290 684.4439 723.1892 33.9690 -152676.1253 13368.7683 47.3289 0.0000 24329.4209 -113263.1760 299.4234 -137592.5970 -113202.1886 298.5730 -357.2089 -319.3419 399196.9456 1.5861 1.4771 PRESSURE: 209600 -128.254 322.517 92.2441 390.757 -68.6929 174.963 169.475 206.703 -36.8845 GPRESSURE: 209600 -141.594 331.251 128.793 362.905 -53.7376 94.6785 141.354 205.05 70.465 PRESSAVG: 209600 7.80994 39.0298 60.7219 30.2941 37.0142 11.6941 81.7381 21.506 -25.7093 GPRESSAVG: 209600 8.57134 37.4885 60.7065 32.3813 36.6349 11.409 82.8712 22.1936 -25.9337 TIMING: 209600 CPU: 6785.83, 0.0324219/step Wall: 6785.83, 0.0324219/step, 3.7096 hours remaining, 178.539062 MB of memory in use. ENERGY: 209600 227.4987 650.2462 713.9320 41.8524 -152651.5471 13530.4547 41.6737 0.0000 24217.0481 -113228.8413 298.0404 -137445.8894 -113168.3269 299.0173 -77.9438 -41.6224 398456.6992 6.3716 6.4242 LDB: ============= START OF LOAD BALANCING ============== 6818.74 LDB: ============== END OF LOAD BALANCING =============== 6818.74 LDB: =============== DONE WITH MIGRATION ================ 6818.74 LDB: ============= START OF LOAD BALANCING ============== 6820.37 LDB: ============== END OF LOAD BALANCING =============== 6820.37 LDB: =============== DONE WITH MIGRATION ================ 6820.37 PRESSURE: 210000 115.066 -191.396 209.668 -211.361 -249.726 182.552 214.166 234.642 15.6836 GPRESSURE: 210000 134.557 -116.212 226.864 -268.706 -240.29 209.107 143.306 148.608 85.0838 PRESSAVG: 210000 -28.9042 -21.0671 10.4883 8.36471 44.0322 11.9187 -4.62894 17.5119 -46.1689 GPRESSAVG: 210000 -29.1021 -19.8184 10.4834 6.68844 43.5081 13.3591 -4.93128 16.6941 -45.0537 TIMING: 210000 CPU: 6798.81, 0.0324442/step Wall: 6798.81, 0.0324442/step, 3.70855 hours remaining, 178.539062 MB of memory in use. ENERGY: 210000 238.0573 681.3567 731.3436 38.0655 -153223.6982 13906.7222 43.3579 0.0000 24289.6358 -113295.1591 298.9337 -137584.7949 -113241.0082 298.4917 -39.6586 -6.8829 398898.5605 -10.3469 -10.2159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 210400 -167.491 -11.6703 -102.432 56.3089 -411.297 135.867 -91.3202 9.62179 -225.325 GPRESSURE: 210400 -101.5 -2.03201 -149.227 26.598 -385.047 145.355 -66.6135 -0.175497 -209.518 PRESSAVG: 210400 23.021 -2.29492 -44.4034 -2.75738 -13.1489 9.12638 -63.0048 15.537 -23.2479 GPRESSAVG: 210400 23.1777 -1.56675 -44.5473 -3.30867 -13.1308 8.11636 -62.2631 15.3511 -22.9071 TIMING: 210400 CPU: 6811.89, 0.0327035/step Wall: 6811.89, 0.0327035/step, 3.73456 hours remaining, 178.539062 MB of memory in use. ENERGY: 210400 258.0372 712.3207 725.2386 33.1849 -152800.7521 13496.4973 50.8443 0.0000 24258.5626 -113266.0665 298.5513 -137524.6291 -113200.9361 298.3691 -268.0378 -232.0218 398722.2212 -4.4586 -4.2867 PRESSURE: 210800 -111.739 -130.449 -92.0931 -108.796 -229.823 -273.375 -55.6056 -278.245 -277.121 GPRESSURE: 210800 -108.389 -161.532 -118.532 -54.1328 -150.981 -269.361 -3.56635 -258.178 -247.271 PRESSAVG: 210800 -52.6044 -34.3339 -26.6492 16.9813 19.0485 -2.42261 -25.8526 -16.1929 10.7453 GPRESSAVG: 210800 -53.6916 -36.1346 -27.1035 17.4705 19.4784 -2.12175 -27.0618 -15.5205 10.7319 TIMING: 210800 CPU: 6824.86, 0.0324213/step Wall: 6824.86, 0.0324213/step, 3.69873 hours remaining, 178.539062 MB of memory in use. ENERGY: 210800 249.9902 691.1190 718.8837 41.6000 -152904.7830 13576.0983 49.8407 0.0000 24328.5829 -113248.6681 299.4130 -137577.2511 -113193.4290 298.5253 -206.2278 -168.8805 398596.9568 -7.6035 -7.8271 PRESSURE: 211200 399.559 -163.604 24.4701 -170.667 -99.2775 77.307 19.06 66.9247 473.125 GPRESSURE: 211200 414.271 -108.831 -63.6526 -185.246 -46.1745 53.2011 52.2062 128.84 514.781 PRESSAVG: 211200 -36.1789 25.3401 -1.57417 41.0385 41.9285 22.877 19.1963 22.7437 18.1331 GPRESSAVG: 211200 -35.5981 26.5333 -0.750005 40.4737 42.5221 22.846 19.7883 22.8297 17.0037 TIMING: 211200 CPU: 6837.83, 0.032431/step Wall: 6837.83, 0.032431/step, 3.69624 hours remaining, 178.539062 MB of memory in use. ENERGY: 211200 241.7669 708.0897 720.4100 41.0993 -153080.6581 14001.7519 44.6244 0.0000 24304.3504 -113018.5655 299.1148 -137322.9159 -112959.8996 298.9830 257.8022 294.2924 399383.1272 7.9609 7.9759 PRESSURE: 211600 123.894 -49.0888 20.3864 -0.861181 -0.194772 -0.659083 33.1985 12.192 2.77727 GPRESSURE: 211600 149.976 -125.855 68.2679 -2.17845 31.73 50.065 54.8745 2.92788 47.6929 PRESSAVG: 211600 -37.1449 -19.327 -54.9613 -9.44019 13.6154 10.3121 -63.827 42.2248 -9.19581 GPRESSAVG: 211600 -37.1211 -20.5652 -54.864 -9.40261 13.223 9.74903 -63.5751 41.7164 -9.03653 TIMING: 211600 CPU: 6850.8, 0.0324202/step Wall: 6850.8, 0.0324202/step, 3.6914 hours remaining, 178.539062 MB of memory in use. ENERGY: 211600 224.1549 704.3132 717.1453 42.8465 -152857.6659 13739.0381 46.7820 0.0000 24240.6597 -113142.7262 298.3310 -137383.3859 -113089.9092 298.9838 42.1588 76.4664 398967.5959 -10.9084 -10.9782 LDB: ============= START OF LOAD BALANCING ============== 6883.71 LDB: ============== END OF LOAD BALANCING =============== 6883.71 LDB: =============== DONE WITH MIGRATION ================ 6883.71 LDB: ============= START OF LOAD BALANCING ============== 6885.33 LDB: ============== END OF LOAD BALANCING =============== 6885.33 LDB: =============== DONE WITH MIGRATION ================ 6885.33 PRESSURE: 212000 103.251 -54.7566 45.4871 -26.8797 47.055 -152.394 57.7009 -152.723 -153.668 GPRESSURE: 212000 67.6345 -81.1701 -15.8612 -48.1221 81.6837 -47.763 34.5112 -196.471 -43.802 PRESSAVG: 212000 -6.13634 -24.0326 16.1707 5.38611 -9.84618 -1.88366 -2.12335 8.6558 -19.4766 GPRESSAVG: 212000 -5.99895 -22.7158 16.5236 4.91166 -10.2936 -1.14744 -3.22601 9.58378 -19.0382 TIMING: 212000 CPU: 6863.78, 0.0324328/step Wall: 6863.78, 0.0324328/step, 3.68923 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 212000 257.5266 699.4313 728.3270 36.5980 -153088.6195 13867.6200 45.7719 0.0000 24232.6856 -113220.6592 298.2328 -137453.3448 -113156.2228 299.0352 -1.1206 35.1721 398978.2939 -11.8197 -11.7769 PRESSURE: 212400 -118.824 -26.2493 144.033 -63.3521 -246.508 -54.55 169.751 -52.0257 134.998 GPRESSURE: 212400 -85.7249 36.3665 68.1239 -105.928 -247.365 -54.2997 62.1308 -91.7923 201.837 PRESSAVG: 212400 70.6159 43.635 21.8262 47.4449 -48.7499 -51.9379 -13.7581 -55.7075 -41.6679 GPRESSAVG: 212400 70.8291 44.5282 19.4332 47.538 -48.7931 -51.9085 -13.0327 -56.2652 -41.2187 TIMING: 212400 CPU: 6876.75, 0.0324439/step Wall: 6876.75, 0.0324439/step, 3.68689 hours remaining, 178.539062 MB of memory in use. ENERGY: 212400 239.5962 695.7918 710.4468 35.3413 -153131.9251 13765.0536 46.5635 0.0000 24296.4648 -113342.6671 299.0178 -137639.1319 -113289.7336 298.7241 -76.7778 -43.7511 399636.5521 -6.6006 -6.3942 PRESSURE: 212800 -207.511 -32.8998 -99.4303 -32.3214 -178.969 208.43 -112.614 125.672 -92.8313 GPRESSURE: 212800 -202.006 -3.38218 -122.682 -75.5193 -127.174 271.998 -85.9996 122.952 -45.9024 PRESSAVG: 212800 30.3676 19.5567 9.53647 30.1268 -24.8426 18.127 1.84376 -0.0806818 1.05984 GPRESSAVG: 212800 31.1652 18.4605 9.64051 31.157 -25.74 17.4302 1.80543 0.384539 1.29248 TIMING: 212800 CPU: 6889.73, 0.032438/step Wall: 6889.73, 0.032438/step, 3.68261 hours remaining, 178.539062 MB of memory in use. ENERGY: 212800 225.2690 697.6694 714.7783 43.0545 -153088.9318 13652.6147 50.8982 0.0000 24344.5259 -113360.1219 299.6093 -137704.6478 -113292.9570 298.5379 -159.7704 -125.0275 399628.9146 2.1949 2.2392 PRESSURE: 213200 -204.432 -135.328 -169.514 -125.565 -101.054 60.3253 -93.8388 90.288 -329.888 GPRESSURE: 213200 -157.938 -89.3743 -143.705 -144.324 -75.6867 60.6944 -33.1051 167.24 -296.606 PRESSAVG: 213200 19.7958 6.64959 64.8072 16.6932 -2.21664 92.1133 33.9415 39.8047 -5.69166 GPRESSAVG: 213200 19.0726 7.06707 64.1493 15.5735 -1.49722 92.1929 34.5135 39.5557 -5.39762 TIMING: 213200 CPU: 6902.7, 0.0324351/step Wall: 6902.7, 0.0324351/step, 3.67868 hours remaining, 178.539062 MB of memory in use. ENERGY: 213200 240.2041 695.4347 725.8926 37.8725 -153346.3935 13837.5538 44.6816 0.0000 24308.0271 -113456.7272 299.1601 -137764.7543 -113398.6565 298.4429 -211.7914 -176.7433 400734.9201 3.9625 4.0593 PRESSURE: 213600 78.6873 124.714 -87.8305 135.254 -86.3823 19.727 -39.8622 63.2706 -208.952 GPRESSURE: 213600 130.526 189.743 -152.01 120.194 -41.4041 -3.91533 40.4837 127.201 -195.788 PRESSAVG: 213600 69.5412 -21.3438 -56.8488 4.60784 -16.1522 -2.48005 -59.3664 -4.28049 -63.9122 GPRESSAVG: 213600 69.6039 -21.3066 -54.5828 4.63304 -15.5881 -1.55392 -60.2853 -5.5435 -64.3767 TIMING: 213600 CPU: 6915.68, 0.0324548/step Wall: 6915.68, 0.0324548/step, 3.67731 hours remaining, 178.539062 MB of memory in use. ENERGY: 213600 234.9420 696.1257 734.5272 37.6909 -153044.1407 13740.1584 45.7207 0.0000 24213.0876 -113341.8881 297.9916 -137554.9758 -113280.0064 298.1863 -72.2157 -35.5553 399502.9296 -3.5077 -3.4536 LDB: ============= START OF LOAD BALANCING ============== 6948.59 LDB: ============== END OF LOAD BALANCING =============== 6948.59 LDB: =============== DONE WITH MIGRATION ================ 6948.59 LDB: ============= START OF LOAD BALANCING ============== 6950.22 LDB: ============== END OF LOAD BALANCING =============== 6950.22 LDB: =============== DONE WITH MIGRATION ================ 6950.22 PRESSURE: 214000 104.466 -68.5714 -82.7387 -57.4666 49.0699 0.908685 -159.453 40.9682 40.9779 GPRESSURE: 214000 147.444 -192.792 9.00557 -36.1137 80.7712 41.3831 -158.511 114.316 72.8329 PRESSAVG: 214000 -5.80745 50.3413 6.74555 37.2883 15.4486 -43.617 18.4234 -15.2313 -52.0844 GPRESSAVG: 214000 -6.33993 50.2636 5.15722 36.9911 15.168 -45.4099 19.3001 -11.9802 -51.5315 TIMING: 214000 CPU: 6928.66, 0.0324486/step Wall: 6928.66, 0.0324486/step, 3.673 hours remaining, 178.539062 MB of memory in use. ENERGY: 214000 221.8498 680.9816 717.4554 43.0169 -153234.6380 13884.0146 37.2364 0.0000 24418.4240 -113231.6595 300.5187 -137650.0835 -113168.2785 298.8562 64.8378 100.3492 399053.3983 -14.1478 -14.2345 PRESSURE: 214400 1.61615 -80.9358 -85.8326 -71.8116 -451.061 -87.6143 -118.431 -89.0359 -82.5871 GPRESSURE: 214400 51.0406 -48.4151 -66.5775 -152.641 -424.142 50.1004 -93.7259 -123.609 -54.9757 PRESSAVG: 214400 -31.0629 5.44131 -13.5365 46.5704 -7.32326 -3.03658 -5.38674 1.25916 64.43 GPRESSAVG: 214400 -30.7835 5.32357 -13.28 46.4467 -7.57914 -1.24777 -5.61704 -1.03113 64.3411 TIMING: 214400 CPU: 6941.64, 0.0324343/step Wall: 6941.64, 0.0324343/step, 3.66778 hours remaining, 178.539062 MB of memory in use. ENERGY: 214400 234.8767 682.1665 737.3215 41.1180 -152857.8421 13716.6310 47.9845 0.0000 24256.1714 -113141.5725 298.5219 -137397.7439 -113090.4514 299.2514 -177.3441 -142.6923 401322.8750 8.6813 8.6595 PRESSURE: 214800 79.4385 -81.7577 4.66902 -100.798 -214.456 -13.321 -43.1217 2.54682 174.808 GPRESSURE: 214800 139.471 -43.674 -11.1751 -105.059 -176.917 0.611064 -78.4993 80.4944 167.659 PRESSAVG: 214800 12.449 -5.06834 12.4494 3.47595 -67.8672 -52.6136 -1.97343 -56.6124 20.8377 GPRESSAVG: 214800 11.7478 -4.9871 12.2775 3.29582 -67.5365 -53.5579 -2.2421 -56.4321 20.9507 TIMING: 214800 CPU: 6954.61, 0.0324431/step Wall: 6954.61, 0.0324431/step, 3.66517 hours remaining, 178.539062 MB of memory in use. ENERGY: 214800 215.5840 691.4025 719.5459 38.5449 -153186.0432 13898.1097 52.7697 0.0000 24339.4338 -113230.6527 299.5466 -137570.0865 -113165.8701 299.9900 13.2636 43.4043 399653.2226 -11.5268 -11.6127 PRESSURE: 215200 -13.7852 38.4047 89.8292 65.5951 -211.868 -97.9059 138.392 -76.7914 -242.912 GPRESSURE: 215200 53.4395 -26.9138 146.181 75.3195 -206.286 -76.3942 73.9569 -85.4491 -201.504 PRESSAVG: 215200 45.0272 18.3208 53.5737 28.4567 8.21598 -30.3849 60.8464 -6.87483 -32.5951 GPRESSAVG: 215200 45.3736 17.7652 53.4102 29.1643 8.08899 -30.2794 61.0271 -6.86488 -32.5367 TIMING: 215200 CPU: 6967.59, 0.0324272/step Wall: 6967.59, 0.0324272/step, 3.65978 hours remaining, 178.539062 MB of memory in use. ENERGY: 215200 241.9850 680.0059 725.2959 35.1598 -153074.6233 13696.4853 48.3568 0.0000 24351.7604 -113295.5741 299.6983 -137647.3346 -113239.2606 299.1737 -156.1887 -118.1169 400911.6217 6.8827 6.9753 PRESSURE: 215600 -0.340448 206.328 -44.5898 154.425 120.633 -162.015 -63.3365 -172.183 -164.273 GPRESSURE: 215600 67.4231 252.249 -40.4452 110.323 142.909 -63.3591 12.831 -154.079 -160.126 PRESSAVG: 215600 -29.1648 5.04169 -6.49901 8.70288 52.9404 24.7031 -16.5555 7.85719 -27.0788 GPRESSAVG: 215600 -29.0884 6.2431 -6.22745 8.70697 53.3503 25.1535 -16.9076 6.60988 -27.3151 TIMING: 215600 CPU: 6980.55, 0.0324237/step Wall: 6980.55, 0.0324237/step, 3.65577 hours remaining, 178.539062 MB of memory in use. ENERGY: 215600 248.3456 715.7288 730.6096 41.0229 -153152.2134 13939.0741 49.9586 0.0000 24199.4645 -113228.0093 297.8240 -137427.4738 -113171.2526 299.0739 -14.6601 16.7355 401197.3629 -1.1011 -1.0178 LDB: ============= START OF LOAD BALANCING ============== 7013.47 LDB: ============== END OF LOAD BALANCING =============== 7013.47 LDB: =============== DONE WITH MIGRATION ================ 7013.47 LDB: ============= START OF LOAD BALANCING ============== 7015.09 LDB: ============== END OF LOAD BALANCING =============== 7015.09 LDB: =============== DONE WITH MIGRATION ================ 7015.09 PRESSURE: 216000 -117.38 39.1617 -38.8723 -8.03338 -116.236 65.8043 -53.1414 75.1533 -22.0409 GPRESSURE: 216000 13.9309 113.305 -34.0735 -36.3802 -148.482 18.9791 -113.629 35.6424 -21.4071 PRESSAVG: 216000 -30.6912 13.6212 -18.4939 -28.2904 -0.0916891 -22.8719 -31.2405 -4.30222 -11.0757 GPRESSAVG: 216000 -31.2138 13.6887 -17.9058 -29.1055 0.0307517 -24.7181 -30.8573 -2.73373 -10.8659 TIMING: 216000 CPU: 6993.54, 0.0324545/step Wall: 6993.54, 0.0324545/step, 3.65564 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 216000 231.4531 655.4418 720.4548 42.7498 -152961.1312 13703.1529 43.1919 0.0000 24238.7860 -113325.9009 298.3079 -137564.6869 -113268.7479 299.9265 -85.2188 -51.9862 400059.4780 -13.9529 -14.0163 PRESSURE: 216400 166.152 -115.2 -151.452 -73.5135 -43.3848 -97.0311 -217.677 -76.4785 -35.0516 GPRESSURE: 216400 193.089 -142.908 -148.489 -29.3104 -27.9128 -131.326 -213.584 -48.2967 27.48 PRESSAVG: 216400 15.3028 -93.9719 48.9617 -60.7626 41.591 21.3211 -6.65749 11.7947 -67.1424 GPRESSAVG: 216400 15.2831 -94.4571 48.7451 -60.3461 41.3656 21.5638 -7.79487 11.8437 -67.0795 TIMING: 216400 CPU: 7006.51, 0.0324321/step Wall: 7006.51, 0.0324321/step, 3.64952 hours remaining, 178.539062 MB of memory in use. ENERGY: 216400 258.0118 689.9088 720.3225 43.0230 -153189.6512 13915.7542 42.9702 0.0000 24239.8483 -113279.8124 298.3210 -137519.6606 -113226.2092 299.1324 29.2385 64.2187 399100.3033 -3.4162 -3.4770 PRESSURE: 216800 -235.191 -64.8842 97.5597 38.8693 -92.7944 -82.718 107.696 -72.1992 -34.9963 GPRESSURE: 216800 -257.027 -63.4715 84.4882 -7.45673 -33.9738 -8.11018 164.47 -176.202 36.3783 PRESSAVG: 216800 22.3975 -21.4181 14.1497 -10.5281 51.4297 37.4903 16.0767 56.3626 -44.7708 GPRESSAVG: 216800 22.1368 -21.127 14.4592 -10.93 51.1085 39.8453 15.9275 55.0107 -44.213 TIMING: 216800 CPU: 7019.48, 0.032433/step Wall: 7019.48, 0.032433/step, 3.64601 hours remaining, 178.539062 MB of memory in use. ENERGY: 216800 245.8426 689.4733 723.9221 32.3772 -153132.6591 13639.2964 46.3209 0.0000 24389.0625 -113366.3641 300.1574 -137755.4265 -113305.9583 299.0222 -120.9938 -84.8742 399249.0499 9.6855 9.6774 PRESSURE: 217200 -17.235 -119.374 122.18 -80.3333 -90.9994 -91.3124 126.937 -40.5556 18.037 GPRESSURE: 217200 18.8349 -86.4231 131.9 -43.991 -28.0029 -50.6935 130.585 21.9877 39.8864 PRESSAVG: 217200 -31.0006 -9.27847 27.6824 -10.5702 51.7252 9.62127 19.6161 -48.34 14.4712 GPRESSAVG: 217200 -30.679 -8.97973 26.4946 -11.3722 52.313 7.36718 20.9415 -47.2885 13.588 TIMING: 217200 CPU: 7032.46, 0.0324408/step Wall: 7032.46, 0.0324408/step, 3.64328 hours remaining, 178.539062 MB of memory in use. ENERGY: 217200 235.8460 703.0331 735.8635 33.6329 -153276.8044 13742.6196 43.7046 0.0000 24298.8068 -113483.2980 299.0466 -137782.1047 -113423.5181 298.6194 -30.0658 10.2395 399320.5617 11.7319 11.7407 PRESSURE: 217600 5.53123 -12.2404 -2.79665 36.9113 99.2624 1.06466 42.2383 20.1321 -195.99 GPRESSURE: 217600 39.3509 -11.2363 48.8309 -39.8283 113.081 -51.7499 -82.29 34.8978 -144.955 PRESSAVG: 217600 16.2698 10.2991 -27.7031 60.2382 -40.0491 8.58658 -30.2982 -5.76585 18.9619 GPRESSAVG: 217600 16.1332 10.2634 -26.5971 60.342 -40.5575 9.42891 -31.3029 -5.20931 19.3051 TIMING: 217600 CPU: 7045.44, 0.0324473/step Wall: 7045.44, 0.0324473/step, 3.6404 hours remaining, 178.539062 MB of memory in use. ENERGY: 217600 239.7519 665.4949 743.0857 37.9442 -153195.6588 13602.9191 46.7117 0.0000 24311.7217 -113548.0298 299.2055 -137859.7514 -113488.0300 298.1395 -30.3989 2.4925 397133.2036 -1.6058 -1.7064 LDB: ============= START OF LOAD BALANCING ============== 7078.35 LDB: ============== END OF LOAD BALANCING =============== 7078.35 LDB: =============== DONE WITH MIGRATION ================ 7078.35 LDB: ============= START OF LOAD BALANCING ============== 7079.97 LDB: ============== END OF LOAD BALANCING =============== 7079.97 LDB: =============== DONE WITH MIGRATION ================ 7079.97 PRESSURE: 218000 -156.592 -23.1648 199.152 -26.3408 72.5893 -89.8423 144.985 -112.785 118.728 GPRESSURE: 218000 -70.5599 -76.7995 216.28 112.435 71.1534 -99.5159 161.432 -120.936 130.16 PRESSAVG: 218000 9.21898 -48.9779 -9.73251 -34.2242 -25.6544 -24.337 7.54869 -42.8821 -12.6409 GPRESSAVG: 218000 9.2762 -49.0527 -11.4792 -33.7136 -25.6408 -24.5883 8.16792 -42.529 -12.786 TIMING: 218000 CPU: 7058.42, 0.0324547/step Wall: 7058.42, 0.0324547/step, 3.63763 hours remaining, 178.539062 MB of memory in use. ENERGY: 218000 240.2825 684.5760 725.4753 45.9184 -153200.3891 13778.4037 39.1405 0.0000 24250.0338 -113436.5588 298.4463 -137686.5926 -113373.4716 297.9670 11.5753 43.5844 398901.7165 -9.6921 -9.7168 PRESSURE: 218400 -32.5761 -42.0395 72.905 6.0159 -18.0354 70.1906 45.0986 102.112 -41.8099 GPRESSURE: 218400 -40.8016 -129.62 100.434 54.7158 36.099 37.9336 88.9686 133.637 31.9571 PRESSAVG: 218400 -18.0445 2.9211 0.696849 24.0988 -2.36833 10.6691 10.3165 16.3292 4.23526 GPRESSAVG: 218400 -18.2161 2.96131 2.17475 23.9639 -2.44417 11.3436 9.27138 16.6394 4.32485 TIMING: 218400 CPU: 7071.4, 0.0324387/step Wall: 7071.4, 0.0324387/step, 3.63223 hours remaining, 178.539062 MB of memory in use. ENERGY: 218400 229.8488 694.8424 718.2885 36.5605 -153033.2933 13775.0890 44.0165 0.0000 24054.0741 -113480.5736 296.0346 -137534.6477 -113424.6745 298.2856 -30.8071 9.0848 398252.8200 -5.3925 -5.4451 PRESSURE: 218800 -94.4431 -135.607 185.857 -165.425 -344.259 73.131 74.1723 -6.84857 225.046 GPRESSURE: 218800 -120.715 -208.263 137.31 -172.303 -242.605 90.9995 110.443 -42.729 252.484 PRESSAVG: 218800 15.7522 27.4704 22.9467 27.5129 -68.5544 6.38647 -7.05228 0.397321 6.75062 GPRESSAVG: 218800 16.4072 28.1748 22.8639 26.9683 -69.1685 6.78005 -7.58549 -0.743768 6.53913 TIMING: 218800 CPU: 7084.37, 0.0324407/step Wall: 7084.37, 0.0324407/step, 3.62885 hours remaining, 178.539062 MB of memory in use. ENERGY: 218800 238.9607 724.1346 718.1854 45.1341 -153126.7018 13670.0708 48.9874 0.0000 24167.6226 -113513.6063 297.4321 -137681.2289 -113454.9899 297.2961 -71.2187 -36.9450 398556.1820 -15.3505 -15.4074 PRESSURE: 219200 -76.9027 -226.142 13.978 -264.254 -191.959 192.451 -42.1141 149.999 202.306 GPRESSURE: 219200 -12.359 -212.41 34.6272 -294.42 -156.573 161.004 -89.8716 191.798 193.326 PRESSAVG: 219200 67.595 -18.9924 37.5327 -22.9598 -67.6423 -0.0585005 -8.91358 -46.2989 19.4674 GPRESSAVG: 219200 66.1068 -20.0153 38.0469 -21.396 -66.7649 -0.741388 -8.80748 -45.0816 19.8727 TIMING: 219200 CPU: 7097.35, 0.0324397/step Wall: 7097.35, 0.0324397/step, 3.62514 hours remaining, 178.539062 MB of memory in use. ENERGY: 219200 244.0807 667.2168 726.3699 42.5063 -152987.8112 13642.7924 44.6171 0.0000 24209.5564 -113410.6715 297.9482 -137620.2279 -113349.5286 297.9167 -22.1850 8.1312 398361.9579 6.4734 6.4049 PRESSURE: 219600 -198.261 41.3972 136.874 53.6327 -345.908 105.15 151.566 50.7992 -194.807 GPRESSURE: 219600 -128.704 148.284 83.6862 46.8512 -294.181 110.11 106.185 38.1826 -203.184 PRESSAVG: 219600 36.4173 -21.6447 50.6456 -51.6669 -4.41115 16.8449 14.9539 9.46712 -24.9012 GPRESSAVG: 219600 37.0061 -21.2451 48.4101 -52.6344 -4.93761 17.0951 17.4485 9.02478 -25.276 TIMING: 219600 CPU: 7110.32, 0.0324413/step Wall: 7110.32, 0.0324413/step, 3.62171 hours remaining, 178.539062 MB of memory in use. ENERGY: 219600 234.9484 668.6324 722.6013 40.8043 -152822.8088 13611.4706 42.0036 0.0000 24115.8435 -113386.5047 296.7948 -137502.3482 -113337.0079 298.2913 -246.3255 -208.6895 400175.2368 2.3683 2.2641 LDB: ============= START OF LOAD BALANCING ============== 7143.23 LDB: ============== END OF LOAD BALANCING =============== 7143.23 LDB: =============== DONE WITH MIGRATION ================ 7143.23 LDB: ============= START OF LOAD BALANCING ============== 7144.85 LDB: ============== END OF LOAD BALANCING =============== 7144.85 LDB: =============== DONE WITH MIGRATION ================ 7144.85 PRESSURE: 220000 66.3357 -74.3034 175.085 -61.5307 243.645 83.1158 189.219 94.485 177.295 GPRESSURE: 220000 101.728 -81.4915 98.1027 11.0095 260.61 -45.8625 149.566 99.4548 241.382 PRESSAVG: 220000 -41.4064 60.2835 29.306 36.5323 25.2802 62.0681 58.698 18.5928 33.7984 GPRESSAVG: 220000 -41.7915 60.6146 29.9371 36.9858 25.4349 62.4923 57.1498 17.7599 34.0761 TIMING: 220000 CPU: 7123.3, 0.0324467/step Wall: 7123.3, 0.0324467/step, 3.61871 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 224.3351 681.6839 719.3386 39.2153 -153061.9832 13886.9991 46.3951 0.0000 24231.7350 -113232.2811 298.2211 -137464.0160 -113174.3030 297.8966 162.4252 201.2399 398077.1569 5.8907 5.9065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 220400 2.61432 130.903 86.9437 181.81 -162.455 -140.204 137.817 -204.414 -151.004 GPRESSURE: 220400 57.6707 104.328 156.423 256.712 -135.921 -57.4764 -7.48221 -224.382 -134.591 PRESSAVG: 220400 -33.0812 4.10244 -40.3091 23.2075 -18.7739 -12.1886 -15.8496 -14.5145 27.2785 GPRESSAVG: 220400 -32.9756 3.89878 -39.5446 22.8088 -18.7362 -12.8051 -16.4745 -13.6384 27.5719 TIMING: 220400 CPU: 7136.44, 0.0328394/step Wall: 7136.44, 0.0328394/step, 3.65885 hours remaining, 178.539062 MB of memory in use. ENERGY: 220400 230.1494 677.1038 731.1249 41.5719 -152605.7552 13477.3956 46.9941 0.0000 24322.8295 -113078.5859 299.3422 -137401.4154 -113017.8837 299.4679 -103.6147 -70.9469 399069.0483 -8.1922 -8.0467 PRESSURE: 220800 -58.5197 94.4666 -84.919 59.6626 -20.851 116.759 -45.0005 89.2415 -145.088 GPRESSURE: 220800 -40.3943 -16.7138 -8.67244 49.1962 -17.4233 103.025 -104.452 72.4944 -81.2053 PRESSAVG: 220800 -17.9932 27.0828 -19.3291 26.9658 3.4226 7.21481 -13.2203 -14.694 42.9664 GPRESSAVG: 220800 -17.8054 27.1319 -20.1079 27.309 3.51379 7.27086 -13.1079 -14.8325 43.1997 TIMING: 220800 CPU: 7149.41, 0.0324357/step Wall: 7149.41, 0.0324357/step, 3.61027 hours remaining, 178.539062 MB of memory in use. ENERGY: 220800 234.4101 717.7831 709.9853 33.2177 -152655.5755 13693.3905 44.4851 0.0000 24287.9284 -112934.3753 298.9127 -137222.3037 -112882.0891 299.8037 -74.8197 -46.3409 400804.3478 9.4653 9.6360 PRESSURE: 221200 210.614 -17.9553 188.407 -88.802 168.304 -137.128 173.797 -94.4179 185.612 GPRESSURE: 221200 217.019 -80.4877 175.302 -83.9935 230.141 -129.667 260.227 -126.26 215.425 PRESSAVG: 221200 24.8162 -22.7327 3.4218 -14.435 -9.48623 -56.8178 17.9889 -81.7549 -41.1401 GPRESSAVG: 221200 25.2194 -22.8198 3.52135 -15.0353 -9.94186 -56.7401 18.7284 -82.1961 -40.6477 TIMING: 221200 CPU: 7162.39, 0.03245/step Wall: 7162.39, 0.03245/step, 3.60826 hours remaining, 178.539062 MB of memory in use. ENERGY: 221200 210.6708 696.3980 729.1380 46.7570 -152982.7118 13902.4780 51.0401 0.0000 24440.1426 -112906.0872 300.7860 -137346.2299 -112851.4638 299.9426 188.1768 220.8614 399124.2608 -8.6034 -8.4567 PRESSURE: 221600 -107.934 -15.4596 45.6073 -9.79873 -72.0572 65.8425 -35.0052 8.20052 -401.63 GPRESSURE: 221600 -71.1973 -26.8053 129.136 -157.262 -15.9818 32.3191 -159.324 42.0028 -387.483 PRESSAVG: 221600 18.9161 -5.94735 12.7722 -1.18583 22.6594 40.3565 -38.1386 29.2712 -37.515 GPRESSAVG: 221600 18.916 -6.11147 12.2236 -0.905968 22.2382 41.0523 -38.48 30.3285 -37.1274 TIMING: 221600 CPU: 7175.37, 0.0324541/step Wall: 7175.37, 0.0324541/step, 3.60511 hours remaining, 178.539062 MB of memory in use. ENERGY: 221600 229.1610 708.1150 711.1558 43.4800 -152714.9515 13538.6897 53.3205 0.0000 24422.3717 -113008.6579 300.5673 -137431.0295 -112949.6539 299.6801 -193.8738 -158.2207 400322.2865 1.3535 1.3423 LDB: ============= START OF LOAD BALANCING ============== 7208.28 LDB: ============== END OF LOAD BALANCING =============== 7208.28 LDB: =============== DONE WITH MIGRATION ================ 7208.29 LDB: ============= START OF LOAD BALANCING ============== 7209.91 LDB: ============== END OF LOAD BALANCING =============== 7209.91 LDB: =============== DONE WITH MIGRATION ================ 7209.91 PRESSURE: 222000 -134.459 -84.1057 193.417 -129.013 214.797 73.8029 116.715 59.1853 -318.815 GPRESSURE: 222000 -120.867 -143.481 265.477 -129.636 269.233 87.8676 103.829 60.8931 -273.129 PRESSAVG: 222000 -0.850072 -3.63877 69.6968 -23.4878 8.67318 -14.9852 64.146 -1.17137 -5.04063 GPRESSAVG: 222000 -1.03278 -3.97963 71.4004 -23.5543 9.66713 -15.1964 62.824 -1.35457 -5.54094 TIMING: 222000 CPU: 7188.35, 0.0324506/step Wall: 7188.35, 0.0324506/step, 3.60112 hours remaining, 178.539062 MB of memory in use. ENERGY: 222000 229.7132 675.3539 716.7467 41.8365 -152643.7919 13650.4847 34.2650 0.0000 24261.8269 -113033.5649 298.5915 -137295.3919 -112973.2071 299.5002 -79.4924 -41.5880 399502.7934 0.9275 1.0311 PRESSURE: 222400 33.0572 -141.971 -66.1258 -88.1602 276.496 27.8182 -32.4561 23.6698 43.4831 GPRESSURE: 222400 78.914 -133.717 -58.2737 -86.0187 349.288 -14.6186 -80.604 -37.7751 15.048 PRESSAVG: 222400 66.9238 23.3497 29.1547 7.05267 -24.6429 4.99758 16.4124 14.9489 24.988 GPRESSAVG: 222400 67.1492 22.8726 28.5456 9.26956 -25.5157 4.91376 15.9018 14.4987 25.7251 TIMING: 222400 CPU: 7201.33, 0.0324461/step Wall: 7201.33, 0.0324461/step, 3.59701 hours remaining, 178.539062 MB of memory in use. ENERGY: 222400 238.0174 662.4566 723.3959 43.1078 -152989.6180 13860.7727 41.9193 0.0000 24323.9206 -113096.0278 299.3557 -137419.9484 -113043.6794 299.6544 117.6788 147.7502 399133.2490 22.4229 22.4528 PRESSURE: 222800 66.6314 -216.954 25.0689 -225.854 80.1864 -86.9404 15.8016 -41.4835 -32.5395 GPRESSURE: 222800 99.3876 -139.532 -65.6267 -201.043 126.377 -89.2632 157.749 26.9438 -3.59544 PRESSAVG: 222800 1.83422 -20.5328 -22.8481 -13.3145 -2.34591 -26.2404 -40.4558 -51.2066 -17.5538 GPRESSAVG: 222800 2.0638 -19.4134 -23.2751 -15.8351 -1.85635 -26.3164 -39.0712 -51.082 -18.0851 TIMING: 222800 CPU: 7214.32, 0.0324626/step Wall: 7214.32, 0.0324626/step, 3.59523 hours remaining, 178.539062 MB of memory in use. ENERGY: 222800 219.4181 718.1994 728.0738 41.7552 -152790.6994 13689.8990 42.5173 0.0000 24181.0800 -113169.7566 297.5977 -137350.8366 -113116.2522 299.5849 38.0928 74.0563 398236.1244 -6.0218 -5.9592 PRESSURE: 223200 -123.42 -98.4559 75.541 -89.1084 -57.9651 93.9094 96.1676 22.9617 -215.658 GPRESSURE: 223200 -121.914 -5.00142 85.8514 -107.59 -68.2394 141.779 73.7038 9.0384 -110.094 PRESSAVG: 223200 -55.5307 -41.3758 -4.98818 -32.3553 21.3803 -36.7495 -20.9296 -11.1808 42.408 GPRESSAVG: 223200 -56.0805 -42.0805 -3.8805 -31.9448 22.2219 -37.1184 -21.362 -12.0143 41.8537 TIMING: 223200 CPU: 7227.3, 0.0324579/step Wall: 7227.3, 0.0324579/step, 3.59111 hours remaining, 178.539062 MB of memory in use. ENERGY: 223200 247.2500 691.5984 722.3789 45.5334 -152972.9610 13784.3604 45.4365 0.0000 24482.1684 -112954.2350 301.3032 -137436.4034 -112899.4990 300.1035 -132.3476 -100.0825 400960.1250 2.7525 2.6650 PRESSURE: 223600 -96.1424 17.6899 97.951 37.2684 -45.752 102.691 36.948 55.1681 -108.306 GPRESSURE: 223600 -127.7 43.7498 79.6179 18.5639 68.0518 121.838 10.499 81.8684 -88.7136 PRESSAVG: 223600 -62.3237 32.6854 56.597 34.2902 32.6112 17.3829 44.3394 -16.2687 20.7389 GPRESSAVG: 223600 -62.0808 33.7535 55.0993 34.4968 32.0833 17.7707 44.8364 -16.1773 20.7094 TIMING: 223600 CPU: 7240.28, 0.032452/step Wall: 7240.28, 0.032452/step, 3.58684 hours remaining, 178.539062 MB of memory in use. ENERGY: 223600 224.1988 722.6840 730.2368 42.3752 -152930.5333 13834.4381 46.0079 0.0000 24242.9776 -113087.6149 298.3595 -137330.5924 -113027.5231 300.0791 -83.4000 -49.4540 402003.3207 -2.9912 -3.0960 LDB: ============= START OF LOAD BALANCING ============== 7273.19 LDB: ============== END OF LOAD BALANCING =============== 7273.19 LDB: =============== DONE WITH MIGRATION ================ 7273.19 LDB: ============= START OF LOAD BALANCING ============== 7274.82 LDB: ============== END OF LOAD BALANCING =============== 7274.82 LDB: =============== DONE WITH MIGRATION ================ 7274.82 PRESSURE: 224000 -135.418 187.021 -315.308 200.14 -120.057 -159.925 -261.452 -181.356 -51.546 GPRESSURE: 224000 -56.8025 182.592 -285.376 159.548 -72.0275 -61.7682 -162.538 -256.518 -64.3464 PRESSAVG: 224000 -18.0089 -27.5241 30.59 -21.7518 30.0771 -30.5182 -22.2388 -17.7881 2.19836 GPRESSAVG: 224000 -18.1705 -27.202 32.3546 -22.7932 29.8481 -30.673 -22.5488 -16.1831 2.47797 TIMING: 224000 CPU: 7253.26, 0.0324499/step Wall: 7253.26, 0.0324499/step, 3.58301 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 224000 241.3374 682.5926 714.7356 38.0052 -152635.0948 13652.7118 46.0768 0.0000 24444.4021 -112815.2334 300.8384 -137259.6355 -112762.1796 299.5921 -102.3403 -64.3922 399922.2506 4.7555 4.7185 PRESSURE: 224400 -99.9852 -154.878 -80.2109 -190.816 -122.281 87.1897 -63.5811 63.3795 -111.597 GPRESSURE: 224400 -66.8664 -160.696 -46.96 -53.5121 -113.088 224.364 -107.73 107.223 -47.6663 PRESSAVG: 224400 -0.303174 47.5491 -22.8084 70.5469 8.2222 -3.58038 -6.44837 24.1149 32.1216 GPRESSAVG: 224400 0.0285297 47.6235 -23.6411 71.5842 8.11366 -3.33976 -6.49938 24.089 32.2269 TIMING: 224400 CPU: 7266.24, 0.0324387/step Wall: 7266.24, 0.0324387/step, 3.57816 hours remaining, 178.539062 MB of memory in use. ENERGY: 224400 251.6191 661.5063 710.1225 43.9316 -152444.6366 13492.2206 51.2568 0.0000 24357.1461 -112876.8336 299.7646 -137233.9796 -112816.8221 301.8164 -111.2878 -75.8735 400084.8851 13.3469 13.4564 PRESSURE: 224800 -209.123 -259.322 -94.1047 -163.307 12.1383 -204.342 -118.422 -177.294 -92.1596 GPRESSURE: 224800 -216.504 -331.356 -165.718 -219.89 58.8512 -121.928 -85.8997 -272.168 -29.17 PRESSAVG: 224800 31.1788 15.0239 -48.9522 26.7568 -3.40709 21.3978 -27.1023 11.9039 -54.2558 GPRESSAVG: 224800 31.022 14.9423 -48.6924 24.9936 -2.8599 20.6581 -27.2156 11.3628 -54.7858 TIMING: 224800 CPU: 7279.21, 0.0324373/step Wall: 7279.21, 0.0324373/step, 3.57441 hours remaining, 178.539062 MB of memory in use. ENERGY: 224800 218.0293 686.7185 730.3152 38.1587 -152625.7286 13462.4569 52.8515 0.0000 24511.6203 -112925.5783 301.6657 -137437.1986 -112867.8778 300.2248 -96.3813 -62.2743 398396.7639 -8.8280 -8.8745 PRESSURE: 225200 -76.2304 -90.1509 -5.62392 -100.818 160.643 -43.6467 -15.4527 -57.6365 -156.61 GPRESSURE: 225200 -69.2148 -72.8737 80.0051 -79.6338 190.678 -16.6914 10.2585 -60.9973 -96.5815 PRESSAVG: 225200 -2.71321 -8.85152 -61.5467 21.576 34.6872 11.9373 -59.5453 -19.8459 -21.9508 GPRESSAVG: 225200 -3.27853 -10.7554 -61.2235 23.6084 34.3798 13.2021 -58.5454 -20.4418 -21.0565 TIMING: 225200 CPU: 7292.19, 0.0324488/step Wall: 7292.19, 0.0324488/step, 3.57208 hours remaining, 178.539062 MB of memory in use. ENERGY: 225200 228.9418 659.4870 730.6508 42.1660 -152598.6045 13618.6505 48.5706 0.0000 24223.8354 -113046.3024 298.1239 -137270.1378 -112997.7753 300.7431 -24.0659 8.2940 398271.0688 3.3411 3.3483 PRESSURE: 225600 28.1194 -126.136 20.9295 -168.718 1.47185 -67.83 23.9608 -37.9256 0.426777 GPRESSURE: 225600 74.9885 -123.586 29.4175 -260.433 5.87265 -135.162 -61.8604 40.1533 53.9776 PRESSAVG: 225600 10.1338 -37.681 69.2075 -28.6445 -19.9736 -6.43517 87.5995 31.1134 -1.84822 GPRESSAVG: 225600 10.4706 -35.7189 68.4794 -29.2045 -20.1005 -7.41419 86.3662 32.1796 -1.94479 TIMING: 225600 CPU: 7305.17, 0.0324338/step Wall: 7305.17, 0.0324338/step, 3.56682 hours remaining, 178.539062 MB of memory in use. ENERGY: 225600 206.6842 668.6602 718.2570 46.6299 -152938.6328 13759.8289 44.4274 0.0000 24307.1716 -113186.9737 299.1495 -137494.1453 -113125.9259 299.2990 10.0060 44.9463 398667.4787 -3.8960 -3.8582 LDB: ============= START OF LOAD BALANCING ============== 7338.08 LDB: ============== END OF LOAD BALANCING =============== 7338.08 LDB: =============== DONE WITH MIGRATION ================ 7338.08 LDB: ============= START OF LOAD BALANCING ============== 7339.7 LDB: ============== END OF LOAD BALANCING =============== 7339.7 LDB: =============== DONE WITH MIGRATION ================ 7339.7 PRESSURE: 226000 -62.4631 -67.3292 82.7717 -134.186 -196.799 83.3803 29.7994 77.8205 -76.0077 GPRESSURE: 226000 -26.2348 -42.0106 43.8584 -181.978 -164.692 72.5268 126.217 83.835 -38.9126 PRESSAVG: 226000 66.9501 -18.9075 7.09396 -21.5027 -39.6631 -19.1123 -10.8261 28.5607 9.31983 GPRESSAVG: 226000 67.8728 -19.2411 7.21577 -21.1908 -40.4696 -19.1945 -10.6817 28.7722 9.06998 TIMING: 226000 CPU: 7318.15, 0.0324552/step Wall: 7318.15, 0.0324552/step, 3.56556 hours remaining, 178.539062 MB of memory in use. ENERGY: 226000 228.4393 667.9266 740.4012 31.1901 -152588.8005 13521.3903 46.3744 0.0000 24426.0148 -112927.0638 300.6121 -137353.0785 -112870.1622 299.8987 -111.7565 -76.6132 398297.3403 12.2023 12.1577 PRESSURE: 226400 -127.798 -47.5354 -27.3362 -50.5167 -399.525 21.0868 -10.6354 99.898 -158.245 GPRESSURE: 226400 -120.622 -26.9176 -13.1914 -104.911 -336.819 28.4048 59.742 119.491 -115.162 PRESSAVG: 226400 -43.1997 -13.0314 12.3423 -12.5528 23.5013 69.853 -1.65686 66.5593 34.6079 GPRESSAVG: 226400 -43.4117 -14.2744 11.8115 -12.9364 23.8864 70.6098 -1.50323 65.5573 34.6162 TIMING: 226400 CPU: 7331.13, 0.032445/step Wall: 7331.13, 0.032445/step, 3.56083 hours remaining, 178.539062 MB of memory in use. ENERGY: 226400 227.3942 690.8812 729.5667 44.5908 -152724.2512 13424.4466 40.9273 0.0000 24387.5254 -113178.9190 300.1384 -137566.4444 -113121.1274 300.1996 -228.5225 -190.8674 398898.2345 4.9698 5.0303 PRESSURE: 226800 5.77472 39.4372 80.7421 4.18146 251.197 75.6859 107.036 -8.0996 -132.5 GPRESSURE: 226800 -15.8975 -12.4256 201.622 31.5546 277.232 135.971 43.216 -22.9344 -38.3831 PRESSAVG: 226800 13.836 -33.0042 -51.7337 -34.0021 56.1365 -5.48809 -41.6602 38.4589 -76.425 GPRESSAVG: 226800 13.0804 -32.206 -51.8975 -34.1908 56.8567 -5.38197 -41.0209 39.2355 -75.8847 TIMING: 226800 CPU: 7344.1, 0.0324389/step Wall: 7344.1, 0.0324389/step, 3.55656 hours remaining, 178.539062 MB of memory in use. ENERGY: 226800 217.8635 698.4793 726.4458 47.6267 -153229.6991 13806.0239 47.8992 0.0000 24127.3427 -113558.0179 296.9364 -137685.3607 -113501.7652 298.7134 41.4907 74.3172 397413.3498 -2.1508 -1.9826 PRESSURE: 227200 -214.582 111.413 208.453 70.3199 -16.6885 -119.728 238.499 -65.7355 208.322 GPRESSURE: 227200 -132.31 26.3768 174.378 133.948 7.03211 -176.163 280.47 -40.802 208.806 PRESSAVG: 227200 -111.51 38.0985 -30.3685 37.3604 56.4475 -35.9603 -6.96035 -52.7463 45.7084 GPRESSAVG: 227200 -111.473 37.9379 -29.4214 36.6456 56.9464 -36.6779 -7.37956 -53.0974 45.5247 TIMING: 227200 CPU: 7357.08, 0.0324483/step Wall: 7357.08, 0.0324483/step, 3.55399 hours remaining, 178.539062 MB of memory in use. ENERGY: 227200 245.6774 681.7550 709.5849 41.7123 -153224.0551 13798.3099 49.1358 0.0000 24214.9919 -113482.8877 298.0151 -137697.8797 -113426.0484 297.9037 -7.6493 27.8426 398438.7970 -3.1179 -3.0005 PRESSURE: 227600 -131.75 272.178 129.493 250.935 -44.7098 137.768 146.393 84.9918 68.0792 GPRESSURE: 227600 -95.4961 320.262 164.362 251.786 5.19921 130.715 130.762 28.2103 72.8334 PRESSAVG: 227600 -45.3696 3.77414 -18.4255 12.406 -5.76452 -7.06714 -11.7076 -14.5448 44.7496 GPRESSAVG: 227600 -44.4228 3.35734 -18.9504 13.4738 -7.0314 -6.48044 -11.3804 -15.6409 45.4649 TIMING: 227600 CPU: 7370.06, 0.0324452/step Wall: 7370.06, 0.0324452/step, 3.55005 hours remaining, 178.539062 MB of memory in use. ENERGY: 227600 237.7653 681.3757 707.6182 32.1814 -153187.5964 13787.0767 47.5959 0.0000 24295.0339 -113398.9493 299.0002 -137693.9831 -113339.1887 298.3326 -36.1269 -5.8212 399979.5202 -2.1282 -1.9964 LDB: ============= START OF LOAD BALANCING ============== 7402.97 LDB: ============== END OF LOAD BALANCING =============== 7402.97 LDB: =============== DONE WITH MIGRATION ================ 7402.97 LDB: ============= START OF LOAD BALANCING ============== 7404.59 LDB: ============== END OF LOAD BALANCING =============== 7404.59 LDB: =============== DONE WITH MIGRATION ================ 7404.59 PRESSURE: 228000 -49.7645 6.98705 122.836 -112.897 66.951 -48.3428 120.578 -1.89883 215.879 GPRESSURE: 228000 -34.3305 7.08375 79.3893 -69.3697 154.231 -129.282 112.217 138.746 216.906 PRESSAVG: 228000 -29.9338 56.5879 -28.7903 35.733 53.4862 -1.7271 -33.988 -32.0803 -22.5364 GPRESSAVG: 228000 -29.7893 55.8161 -29.1352 36.2826 54.5183 -2.54456 -33.3192 -31.5113 -22.9319 TIMING: 228000 CPU: 7383.04, 0.0324498/step Wall: 7383.04, 0.0324498/step, 3.54694 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 228000 244.4664 702.1778 711.7047 37.9429 -153355.0022 13909.7976 45.7623 0.0000 24303.9223 -113399.2282 299.1095 -137703.1505 -113342.5243 297.9636 77.6885 112.2688 398645.6636 0.3387 0.5990 PRESSURE: 228400 -156.813 -167.297 39.7366 -183.225 -299.035 128.775 -6.24604 126.747 202.863 GPRESSURE: 228400 -83.9658 -98.8992 47.5224 -200.936 -223.407 38.2143 92.5612 143.006 153.014 PRESSAVG: 228400 59.8718 47.1285 35.8185 15.6506 -60.7769 -6.0519 14.0167 3.67828 27.2305 GPRESSAVG: 228400 59.3967 48.472 36.6624 13.6421 -60.808 -5.97727 12.5908 4.47527 27.752 TIMING: 228400 CPU: 7396.02, 0.0324419/step Wall: 7396.02, 0.0324419/step, 3.54248 hours remaining, 178.539062 MB of memory in use. ENERGY: 228400 270.4466 706.1753 716.0218 39.2462 -153075.0517 13803.5033 52.1340 0.0000 24214.1661 -113273.3584 298.0049 -137487.5245 -113210.7842 298.5215 -84.3282 -51.4531 399713.0175 8.7751 8.7802 PRESSURE: 228800 -251.43 85.5807 -24.2694 101.507 -61.5276 -6.2609 12.9265 -27.9912 52.5822 GPRESSURE: 228800 -158.114 109.061 -10.5749 101.718 -103.436 -12.9831 40.7298 -24.7142 120.052 PRESSAVG: 228800 -14.4181 -36.9989 66.9549 -45.2101 -0.390597 10.8253 48.9898 -10.4414 29.5509 GPRESSAVG: 228800 -14.0206 -37.5962 65.8409 -43.9567 -0.477681 12.426 50.0909 -11.1463 29.8099 TIMING: 228800 CPU: 7408.99, 0.032449/step Wall: 7408.99, 0.032449/step, 3.53964 hours remaining, 178.539062 MB of memory in use. ENERGY: 228800 219.9787 700.7548 705.9554 36.4005 -153000.4764 13732.7486 43.5287 0.0000 24199.8881 -113361.2216 297.8292 -137561.1096 -113303.3123 299.0735 -86.7919 -47.1658 398830.4692 4.9141 5.1039 PRESSURE: 229200 -158.97 -10.5517 -157.41 -30.5034 47.8643 93.531 -131.689 30.3357 -222.246 GPRESSURE: 229200 -80.8549 -51.0525 -187.522 -57.1996 74.9209 35.6425 -60.8734 63.2615 -225.469 PRESSAVG: 229200 -62.2917 14.6843 -49.089 22.7801 -42.5285 -7.5293 -18.4709 -48.4258 64.3762 GPRESSAVG: 229200 -62.4487 15.5376 -48.4372 22.439 -43.1897 -9.44025 -20.3025 -48.4075 64.8872 TIMING: 229200 CPU: 7421.97, 0.0324391/step Wall: 7421.97, 0.0324391/step, 3.53496 hours remaining, 178.539062 MB of memory in use. ENERGY: 229200 232.7216 689.0365 725.4071 38.3531 -153143.3612 13695.2080 47.3418 0.0000 24207.1615 -113508.1316 297.9187 -137715.2931 -113451.4941 298.4724 -111.1173 -77.1343 399616.3322 -13.4813 -13.5837 PRESSURE: 229600 -170.205 -14.6362 -10.3798 -11.201 -188.841 237.692 -116.404 132.821 -450.768 GPRESSURE: 229600 -103.454 -61.5282 24.4889 32.3803 -251.608 257.208 -105.07 151.654 -361.237 PRESSAVG: 229600 -25.7261 -5.75335 33.3022 2.27811 -17.1419 10.7419 -3.63153 8.49227 52.4412 GPRESSAVG: 229600 -25.9389 -6.25295 32.0776 2.42159 -16.9926 11.4065 -2.11797 9.41736 52.4654 TIMING: 229600 CPU: 7434.95, 0.0324506/step Wall: 7434.95, 0.0324506/step, 3.53261 hours remaining, 178.539062 MB of memory in use. ENERGY: 229600 216.0248 716.5350 712.4795 31.2828 -152900.7270 13406.7286 45.0985 0.0000 24295.2648 -113477.3129 299.0030 -137772.5778 -113419.9606 298.2946 -269.9379 -238.7663 399371.4070 3.1911 3.1780 LDB: ============= START OF LOAD BALANCING ============== 7467.86 LDB: ============== END OF LOAD BALANCING =============== 7467.86 LDB: =============== DONE WITH MIGRATION ================ 7467.86 LDB: ============= START OF LOAD BALANCING ============== 7469.49 LDB: ============== END OF LOAD BALANCING =============== 7469.49 LDB: =============== DONE WITH MIGRATION ================ 7469.49 PRESSURE: 230000 -61.8504 200.67 -100.312 239.953 74.0861 8.9066 -79.2648 18.7482 160.639 GPRESSURE: 230000 9.38336 152.256 -96.7891 259.055 102.98 149.558 36.5235 -50.1413 164.519 PRESSAVG: 230000 15.1307 -17.1229 28.6604 17.8632 -19.0274 -7.03448 55.2882 22.5168 6.05366 GPRESSAVG: 230000 15.0453 -16.6981 30.3218 17.1863 -18.4723 -7.12657 55.5201 21.8679 5.97142 TIMING: 230000 CPU: 7447.94, 0.0324621/step Wall: 7447.94, 0.0324621/step, 3.53025 hours remaining, 178.539062 MB of memory in use. ENERGY: 230000 247.4063 686.9025 717.6834 43.3218 -153635.4526 14085.8832 48.9362 0.0000 24119.2074 -113686.1117 296.8362 -137805.3191 -113629.9223 298.0146 57.6249 92.2940 398506.7817 0.7190 0.8481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 230400 182.978 -32.1346 -112.961 -96.4486 79.1192 -61.4302 -159.271 -47.8123 135.282 GPRESSURE: 230400 242.15 -55.5373 -68.1764 -151.224 113.378 -97.0005 -229.833 -4.39042 141.949 PRESSAVG: 230400 -25.9537 -9.59991 20.7387 36.6367 23.2239 13.9125 31.6137 1.27231 -21.6538 GPRESSAVG: 230400 -25.6479 -10.2863 21.2666 38.422 22.9195 14.9317 30.426 1.17164 -22.2639 TIMING: 230400 CPU: 7461.04, 0.0327581/step Wall: 7461.04, 0.0327581/step, 3.5588 hours remaining, 178.539062 MB of memory in use. ENERGY: 230400 232.0288 671.2720 702.2050 32.1157 -153552.9127 14085.2586 44.6538 0.0000 24054.1174 -113731.2615 296.0352 -137785.3788 -113672.7170 297.1899 132.4600 165.8253 399290.1832 -8.1279 -8.3308 PRESSURE: 230800 -45.8255 -17.1783 -28.5978 -34.541 -0.113896 102.644 10.2983 54.6896 36.2441 GPRESSURE: 230800 -25.5427 9.46736 -89.6121 -33.5225 25.9653 106.155 -18.0522 -7.36514 73.7428 PRESSAVG: 230800 2.50674 -21.5407 -45.113 -14.0797 -15.2687 5.90172 -24.1877 35.0476 35.394 GPRESSAVG: 230800 2.19147 -20.2974 -46.081 -15.1808 -15.7774 5.488 -23.1897 35.269 35.7058 TIMING: 230800 CPU: 7474.02, 0.0324628/step Wall: 7474.02, 0.0324628/step, 3.52311 hours remaining, 178.539062 MB of memory in use. ENERGY: 230800 229.9327 679.5963 727.5917 32.1321 -153341.8746 13825.9393 41.7411 0.0000 24179.3534 -113625.5879 297.5765 -137804.9413 -113575.3526 296.8326 -3.2318 24.7218 399029.5490 7.5440 7.3733 PRESSURE: 231200 -59.8058 61.3019 125.453 90.0547 -168.353 -68.1214 123.763 -73.3694 332.334 GPRESSURE: 231200 -31.1728 102.55 169.868 92.8346 -114.811 -90.6567 82.0477 -72.9928 339.532 PRESSAVG: 231200 -12.612 46.1936 20.5388 44.2435 -15.397 -13.2201 6.7729 -9.89986 41.093 GPRESSAVG: 231200 -13.2806 46.5524 21.1274 44.5073 -15.4624 -12.6737 4.54622 -10.2868 41.4854 TIMING: 231200 CPU: 7487, 0.0324385/step Wall: 7487, 0.0324385/step, 3.51687 hours remaining, 178.539062 MB of memory in use. ENERGY: 231200 227.6977 706.9358 702.0550 40.6787 -153269.6991 13914.3690 47.5541 0.0000 24266.2755 -113364.1333 298.6462 -137630.4088 -113311.3757 298.3498 34.7250 64.5160 397919.0928 4.3613 4.2475 PRESSURE: 231600 252.552 -125.754 -18.2183 -144.679 -191.701 -90.6558 29.4219 -71.1766 392.95 GPRESSURE: 231600 278.928 -249.901 -79.2336 -107.919 -108.199 48.719 37.924 -119.964 386.775 PRESSAVG: 231600 65.1847 24.8039 -22.2389 48.9443 3.56162 -39.1911 -0.0212058 -23.7372 -24.958 GPRESSAVG: 231600 66.0399 23.386 -22.9557 49.8397 2.88684 -39.404 1.04113 -22.8226 -25.4522 TIMING: 231600 CPU: 7499.97, 0.032418/step Wall: 7499.97, 0.032418/step, 3.51104 hours remaining, 178.539062 MB of memory in use. ENERGY: 231600 209.1494 691.2960 714.9928 37.1828 -153140.0245 13956.0560 42.1651 0.0000 24076.6739 -113412.5086 296.3128 -137489.1825 -113359.3660 297.9235 151.2671 185.8346 399955.5108 14.5961 14.4915 LDB: ============= START OF LOAD BALANCING ============== 7532.87 LDB: ============== END OF LOAD BALANCING =============== 7532.87 LDB: =============== DONE WITH MIGRATION ================ 7532.87 LDB: ============= START OF LOAD BALANCING ============== 7534.5 LDB: ============== END OF LOAD BALANCING =============== 7534.5 LDB: =============== DONE WITH MIGRATION ================ 7534.5 PRESSURE: 232000 12.2228 -86.4256 -12.1247 -29.651 225.812 11.3712 -26.2279 -6.35789 143.913 GPRESSURE: 232000 59.2376 -133.906 -8.06214 31.6377 282.232 -8.91507 -94.6808 -64.3673 141.935 PRESSAVG: 232000 -11.7613 0.520562 40.3859 -26.1995 -20.6556 -39.6128 39.4817 -17.803 30.6037 GPRESSAVG: 232000 -12.3217 0.475142 40.0512 -25.9912 -20.1919 -40.6402 39.7369 -18.061 30.598 TIMING: 232000 CPU: 7512.94, 0.0324366/step Wall: 7512.94, 0.0324366/step, 3.50946 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 232000 231.3317 666.2119 711.4878 35.7549 -153288.9598 13950.6602 43.3125 0.0000 24335.2115 -113314.9892 299.4946 -137650.2007 -113250.9691 298.3368 127.3159 161.1350 398809.7396 -0.6044 -0.6385 PRESSURE: 232400 -137.976 -57.3046 21.795 -26.9994 -317.273 65.8292 -24.3591 60.6085 -228.946 GPRESSURE: 232400 -141.27 -4.5372 71.5156 -61.5399 -250.344 -26.9469 21.5447 145.591 -193.823 PRESSAVG: 232400 -25.5849 -11.3846 -86.2052 -19.2797 39.6396 -17.3117 -68.1428 -24.7516 -13.2264 GPRESSAVG: 232400 -25.64 -10.9811 -86.2102 -18.6615 39.6565 -17.618 -68.2695 -24.3122 -12.797 TIMING: 232400 CPU: 7525.91, 0.0324207/step Wall: 7525.91, 0.0324207/step, 3.50414 hours remaining, 178.539062 MB of memory in use. ENERGY: 232400 234.4019 664.1109 713.8561 37.0483 -152922.6193 13518.7833 40.7168 0.0000 24390.7305 -113322.9717 300.1779 -137713.7021 -113266.4142 299.1959 -228.0652 -195.1457 398637.3163 0.2761 0.4065 PRESSURE: 232800 -197.966 -57.9737 57.601 7.0836 39.9991 -105.539 116.705 -48.4327 427.236 GPRESSURE: 232800 -140.468 -62.5974 42.1313 14.5902 18.5224 -72.3726 81.2796 -97.9654 480.356 PRESSAVG: 232800 4.82502 -37.0381 -61.1275 -1.0818 44.5495 1.24625 -40.4523 -53.0746 -8.93085 GPRESSAVG: 232800 5.3047 -36.4151 -59.8278 -1.41972 44.5218 2.49964 -40.6111 -52.6909 -9.71239 TIMING: 232800 CPU: 7538.87, 0.0324079/step Wall: 7538.87, 0.0324079/step, 3.49915 hours remaining, 178.539062 MB of memory in use. ENERGY: 232800 232.3165 692.9722 713.5384 43.7642 -153085.4995 13870.4250 41.9294 0.0000 24210.4458 -113280.1080 297.9591 -137490.5537 -113218.7582 299.5494 89.7567 119.4702 397674.5972 13.4812 13.3714 PRESSURE: 233200 -160.437 -149.789 -83.4659 -56.2907 -67.9618 25.4625 -26.0265 8.76352 -161.78 GPRESSURE: 233200 -106.351 -216.122 -67.338 7.62531 -38.1301 -67.9612 -49.5296 49.8159 -129.679 PRESSAVG: 233200 28.1421 18.6706 -22.6653 53.685 -12.5489 15.5291 2.85393 32.277 -5.7796 GPRESSAVG: 233200 28.0304 18.8515 -23.5903 52.5145 -12.5369 14.8674 2.88115 30.9494 -5.83101 TIMING: 233200 CPU: 7551.84, 0.0324178/step Wall: 7551.84, 0.0324178/step, 3.49662 hours remaining, 178.539062 MB of memory in use. ENERGY: 233200 224.1368 673.6729 732.1990 39.5243 -152879.0534 13636.7307 41.2977 0.0000 24213.4016 -113318.0904 297.9955 -137531.4920 -113262.6832 298.8012 -130.0593 -91.3868 398904.5528 3.2712 3.2208 PRESSURE: 233600 -222.673 -205.61 114.542 -122.396 61.437 0.251273 110.508 -103.764 -188.59 GPRESSURE: 233600 -180.566 -211.306 143.252 -173.209 22.4598 -19.163 120.248 -130.187 -94.2506 PRESSAVG: 233600 43.0141 -21.3358 -5.5996 -9.41605 70.1158 6.09546 -11.2049 -1.30992 -113.823 GPRESSAVG: 233600 43.0124 -21.0505 -6.18563 -8.93747 69.7301 7.54629 -10.7667 -0.612314 -113.497 TIMING: 233600 CPU: 7564.82, 0.0324397/step Wall: 7564.82, 0.0324397/step, 3.49537 hours remaining, 178.539062 MB of memory in use. ENERGY: 233600 238.0737 655.6222 734.1797 44.3072 -152869.2941 13731.1671 43.9785 0.0000 24087.0012 -113334.9645 296.4399 -137421.9657 -113277.0318 298.8674 -116.6087 -84.1188 399537.9737 -0.2311 -0.2515 LDB: ============= START OF LOAD BALANCING ============== 7597.72 LDB: ============== END OF LOAD BALANCING =============== 7597.72 LDB: =============== DONE WITH MIGRATION ================ 7597.72 LDB: ============= START OF LOAD BALANCING ============== 7599.35 LDB: ============== END OF LOAD BALANCING =============== 7599.35 LDB: =============== DONE WITH MIGRATION ================ 7599.35 PRESSURE: 234000 226.314 21.4899 52.1659 -8.10659 -8.58469 21.1956 90.3631 28.9895 -135.065 GPRESSURE: 234000 269.234 36.4091 -16.0172 38.551 49.66 33.9006 94.035 -79.5942 -134.038 PRESSAVG: 234000 -88.8414 9.00505 -10.5882 5.23424 63.336 -10.9743 6.87929 13.7005 9.51247 GPRESSAVG: 234000 -88.8839 8.61402 -9.95039 5.47853 63.316 -12.0477 6.20218 13.4677 9.34446 TIMING: 234000 CPU: 7577.79, 0.0324479/step Wall: 7577.79, 0.0324479/step, 3.49266 hours remaining, 178.539062 MB of memory in use. ENERGY: 234000 232.6514 686.7644 731.4698 42.3961 -152995.6637 13863.0445 39.0316 0.0000 24218.6986 -113181.6073 298.0607 -137400.3059 -113128.9878 299.0243 27.5548 61.6186 399395.3561 -5.3310 -5.4078 PRESSURE: 234400 -55.612 2.13077 -60.4876 -41.4055 -500.186 41.9708 -49.1684 67.6654 -349.897 GPRESSURE: 234400 -24.2092 -82.1957 3.70058 -49.5727 -512.805 34.5244 -87.2778 63.7326 -264.945 PRESSAVG: 234400 41.7524 19.8248 24.1533 0.940713 -7.63492 -16.6043 27.0663 -10.9036 -16.8704 GPRESSAVG: 234400 41.8333 20.0679 24.9127 1.22731 -7.96573 -16.8572 27.1685 -10.5495 -16.6624 TIMING: 234400 CPU: 7590.78, 0.032461/step Wall: 7590.78, 0.032461/step, 3.49046 hours remaining, 178.539062 MB of memory in use. ENERGY: 234400 219.1845 710.4808 727.3536 46.9572 -152594.8332 13372.7935 45.0351 0.0000 24491.3489 -112981.6796 301.4162 -137473.0285 -112925.6935 299.8408 -301.8982 -267.3199 398607.0549 5.7490 5.7351 PRESSURE: 234800 38.4715 -34.9581 -10.4969 -46.798 200.984 -78.2136 6.76167 -21.0948 -89.7972 GPRESSURE: 234800 32.4416 -74.1489 35.9181 -25.9553 254.282 -117.683 15.1096 -24.2102 -38.4439 PRESSAVG: 234800 75.1995 28.8851 9.75268 32.5108 -31.8276 -19.5242 13.8679 -25.8267 -47.047 GPRESSAVG: 234800 75.0247 28.0129 8.98063 32.341 -30.8023 -18.7561 12.6144 -25.4949 -48.2497 TIMING: 234800 CPU: 7603.76, 0.0324555/step Wall: 7603.76, 0.0324555/step, 3.48626 hours remaining, 178.539062 MB of memory in use. ENERGY: 234800 257.5369 671.1263 723.7488 48.1767 -152713.9019 13781.7609 43.8742 0.0000 24281.4635 -112906.2145 298.8331 -137187.6781 -112853.2343 300.7694 49.8862 82.7599 398636.7770 -1.2250 -1.3424 PRESSURE: 235200 -112.209 -11.8547 -89.2819 -9.64404 -178.91 39.1597 -105.919 57.0708 91.9667 GPRESSURE: 235200 -74.5199 -10.2481 -22.235 -16.1538 -115.294 177.451 -84.781 -43.8849 95.3078 PRESSAVG: 235200 -16.6193 -39.8537 -10.1162 -48.8031 26.649 -15.8785 36.9514 40.1958 -5.17751 GPRESSAVG: 235200 -15.865 -40.5967 -10.7573 -47.8957 25.4953 -17.0619 39.3001 39.5393 -4.88892 TIMING: 235200 CPU: 7616.74, 0.0324443/step Wall: 7616.74, 0.0324443/step, 3.48145 hours remaining, 178.539062 MB of memory in use. ENERGY: 235200 235.7366 692.6694 726.9599 39.1173 -152760.3583 13647.1412 46.4325 0.0000 24399.4700 -112972.8314 300.2855 -137372.3014 -112916.5259 300.1644 -66.3840 -31.5021 399372.4480 1.6174 1.5805 PRESSURE: 235600 -94.3524 -8.42498 -11.3724 70.6012 128.77 41.6235 -46.2648 -73.6866 -39.2244 GPRESSURE: 235600 -14.0592 -22.4703 -90.8527 104.295 127.617 65.9046 -51.116 -51.6224 -2.70661 PRESSAVG: 235600 -27.2412 7.89125 -62.3543 31.5111 1.19904 5.07293 -54.4584 -14.031 28.5293 GPRESSAVG: 235600 -27.086 9.5399 -62.6564 30.2565 1.06581 4.53879 -55.9599 -13.6582 28.5078 TIMING: 235600 CPU: 7629.71, 0.0324325/step Wall: 7629.71, 0.0324325/step, 3.47658 hours remaining, 178.539062 MB of memory in use. ENERGY: 235600 228.5916 706.0191 726.4992 46.0305 -152711.6617 13602.7331 45.5544 0.0000 24342.1557 -113014.0782 299.5801 -137356.2340 -112954.3530 299.5617 -1.6024 36.9503 398124.0496 0.8290 0.8292 LDB: ============= START OF LOAD BALANCING ============== 7662.63 LDB: ============== END OF LOAD BALANCING =============== 7662.63 LDB: =============== DONE WITH MIGRATION ================ 7662.63 LDB: ============= START OF LOAD BALANCING ============== 7664.25 LDB: ============== END OF LOAD BALANCING =============== 7664.25 LDB: =============== DONE WITH MIGRATION ================ 7664.25 PRESSURE: 236000 25.2871 3.99568 -339.641 50.1353 -359.769 137.812 -295.859 139.999 -130.295 GPRESSURE: 236000 54.4303 -16.785 -356.687 66.6381 -346.175 78.9666 -370.927 176.898 -75.5383 PRESSAVG: 236000 -1.96817 3.29963 -39.0491 22.505 19.3191 33.6447 -31.9808 52.2018 -0.825521 GPRESSAVG: 236000 -2.96857 2.78618 -37.7845 23.2261 19.7358 34.7352 -31.6684 51.9616 -0.835803 TIMING: 236000 CPU: 7642.7, 0.0324633/step Wall: 7642.7, 0.0324633/step, 3.47628 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 236000 243.1287 678.6868 725.4193 46.5855 -152503.0696 13629.2883 37.6101 0.0000 24293.0019 -112849.3490 298.9751 -137142.3509 -112790.4559 299.8977 -154.9259 -122.4276 400558.0762 5.5085 5.3105 PRESSURE: 236400 -235.197 22.8725 -83.4804 56.3449 -18.1005 160.314 -56.7765 95.2581 -58.3043 GPRESSURE: 236400 -137.245 3.71579 -81.3782 113.939 -19.8681 97.3991 -59.8941 95.9487 -56.5812 PRESSAVG: 236400 -38.7421 65.4263 -39.0036 66.8981 23.529 39.3017 -27.2238 35.859 3.92076 GPRESSAVG: 236400 -38.7396 66.5944 -39.6738 65.3189 23.7146 38.154 -27.6332 36.6784 3.51498 TIMING: 236400 CPU: 7655.68, 0.0324655/step Wall: 7655.68, 0.0324655/step, 3.47291 hours remaining, 178.539062 MB of memory in use. ENERGY: 236400 229.3578 686.5349 726.9509 35.7619 -152592.7566 13634.2803 43.4192 0.0000 24392.6338 -112843.8178 300.2013 -137236.4516 -112782.9967 300.6243 -103.8672 -71.2315 399153.0195 -3.7641 -3.8367 PRESSURE: 236800 -29.0496 16.5766 -135.994 29.8657 122.547 160.478 -146.755 120.688 129.877 GPRESSURE: 236800 -31.8968 -46.9836 -114.1 18.1031 114.378 156.516 -224.47 209.125 228.301 PRESSAVG: 236800 7.99718 -10.1109 -26.1903 -1.135 -18.5377 75.9165 -26.4986 34.1859 19.7133 GPRESSAVG: 236800 8.04338 -10.8319 -25.467 -0.371087 -19.4028 76.6067 -26.6502 34.0035 20.4615 TIMING: 236800 CPU: 7668.67, 0.0324555/step Wall: 7668.67, 0.0324555/step, 3.46823 hours remaining, 178.539062 MB of memory in use. ENERGY: 236800 233.8188 682.8909 701.5004 38.1499 -152818.2367 13810.6218 44.9909 0.0000 24290.0683 -113016.1957 298.9390 -137306.2641 -112957.9933 300.1346 74.4580 103.5942 399574.4227 3.0576 3.0340 PRESSURE: 237200 -122.703 -183.895 195.853 -141.885 58.0274 -38.1126 211.765 -81.3482 28.8049 GPRESSURE: 237200 -37.5762 -219.287 226.478 -151.536 110.259 -13.9825 196.597 -17.7978 -7.71872 PRESSAVG: 237200 -59.9664 -25.4722 54.5258 -49.2656 4.05081 -90.7145 75.6706 -71.9046 51.5406 GPRESSAVG: 237200 -60.3645 -24.8966 54.7233 -48.8636 4.50088 -91.8732 75.3503 -72.389 51.4724 TIMING: 237200 CPU: 7681.65, 0.0324499/step Wall: 7681.65, 0.0324499/step, 3.46403 hours remaining, 178.539062 MB of memory in use. ENERGY: 237200 227.5353 637.5547 727.7065 43.1083 -153112.7543 13829.4010 36.0598 0.0000 24274.4264 -113336.9623 298.7465 -137611.3887 -113278.1823 299.0857 -11.9568 21.6546 397504.5361 -1.4583 -1.4637 PRESSURE: 237600 -102.544 208.303 10.5617 116.895 -67.7338 167.225 52.5349 152.398 195.468 GPRESSURE: 237600 -48.1128 169.798 -30.1758 105.889 -51.6085 99.5006 64.0717 103.851 222.855 PRESSAVG: 237600 23.1212 -17.2089 -3.36465 -18.106 -13.6286 -5.46082 -14.1214 -5.88049 -15.0072 GPRESSAVG: 237600 23.2377 -18.118 -3.94275 -17.0537 -13.7779 -4.62356 -12.888 -5.44571 -15.0821 TIMING: 237600 CPU: 7694.62, 0.032435/step Wall: 7694.62, 0.032435/step, 3.45883 hours remaining, 178.539062 MB of memory in use. ENERGY: 237600 226.5865 648.3816 717.8822 37.2516 -152698.2736 13536.9934 41.0636 0.0000 24407.1166 -113082.9981 300.3796 -137490.1147 -113024.4834 299.1321 8.3967 41.0447 397211.3782 -1.8382 -1.8741 LDB: ============= START OF LOAD BALANCING ============== 7727.53 LDB: ============== END OF LOAD BALANCING =============== 7727.53 LDB: =============== DONE WITH MIGRATION ================ 7727.53 LDB: ============= START OF LOAD BALANCING ============== 7729.15 LDB: ============== END OF LOAD BALANCING =============== 7729.15 LDB: =============== DONE WITH MIGRATION ================ 7729.16 PRESSURE: 238000 157.351 16.5016 19.0285 1.79938 -235.751 -163.922 -75.5586 -235.221 30.9152 GPRESSURE: 238000 151.013 2.23447 21.192 86.9395 -178.766 -73.6274 7.26383 -243.396 67.3446 PRESSAVG: 238000 -4.66789 3.28053 -61.4135 -3.4487 24.0452 -12.9637 -40.2344 -8.24491 -48.4065 GPRESSAVG: 238000 -4.45053 4.13939 -61.8444 -4.29134 24.0865 -12.3263 -39.9183 -8.07047 -49.0079 TIMING: 238000 CPU: 7707.6, 0.0324511/step Wall: 7707.6, 0.0324511/step, 3.45694 hours remaining, 178.539062 MB of memory in use. ENERGY: 238000 225.5980 659.7812 719.6914 44.5578 -152978.3904 13726.6747 47.1129 0.0000 24363.9747 -113190.9997 299.8486 -137554.9744 -113129.9097 299.7956 -15.8283 13.1972 398468.0486 -9.6764 -9.7907 PRESSURE: 238400 58.4542 10.3711 -100.281 -85.8989 -391.068 -111.562 -140.445 -163.085 12.9859 GPRESSURE: 238400 89.3317 -46.8149 -140.568 -112.762 -382.585 -126.892 -129.488 -156.74 71.536 PRESSAVG: 238400 62.7932 -1.06346 -8.71318 -3.91382 -80.498 -46.3529 -2.38042 -73.3298 50.449 GPRESSAVG: 238400 61.8857 -0.968794 -9.21482 -3.76584 -79.5387 -46.6859 -2.86046 -72.7942 50.244 TIMING: 238400 CPU: 7720.58, 0.0324558/step Wall: 7720.58, 0.0324558/step, 3.45384 hours remaining, 178.539062 MB of memory in use. ENERGY: 238400 260.2466 675.9696 723.1932 39.3831 -152916.8683 13627.7871 46.6931 0.0000 24514.7243 -113028.8713 301.7039 -137543.5956 -112973.1880 299.5240 -106.5427 -73.9059 398237.5986 10.9147 10.8637 PRESSURE: 238800 188.53 124.945 -65.0134 107.162 95.4001 -75.9246 -60.827 10.1425 61.6723 GPRESSURE: 238800 183.559 225.82 7.12365 39.0242 106.398 -86.8213 -59.587 27.7545 159.75 PRESSAVG: 238800 55.9205 -63.2253 -23.7344 -73.2005 -58.4702 -87.253 -10.1019 -30.6318 27.4192 GPRESSAVG: 238800 55.801 -63.8948 -22.5351 -73.8654 -58.5381 -86.7939 -10.6691 -31.0201 27.4368 TIMING: 238800 CPU: 7733.57, 0.0324583/step Wall: 7733.57, 0.0324583/step, 3.45049 hours remaining, 178.539062 MB of memory in use. ENERGY: 238800 262.0202 716.5404 714.2061 51.3108 -153059.7384 13886.7391 41.8774 0.0000 24261.9103 -113125.1342 298.5925 -137387.0445 -113071.4737 299.8917 115.2009 149.9025 397910.1733 8.2899 8.2332 PRESSURE: 239200 -213.072 179.169 -55.288 86.9792 -240.069 62.7519 -38.1007 46.1033 -449.752 GPRESSURE: 239200 -222.825 177.932 -22.1509 89.6142 -208.244 173.978 -34.8037 95.6027 -363.883 PRESSAVG: 239200 -17.6645 -3.52236 -44.0592 -16.1224 2.18248 -38.1774 -32.482 4.20184 -10.091 GPRESSAVG: 239200 -17.6664 -3.0744 -44.7286 -15.8366 2.49862 -37.9776 -32.3812 3.75603 -10.2326 TIMING: 239200 CPU: 7746.55, 0.0324578/step Wall: 7746.55, 0.0324578/step, 3.44684 hours remaining, 178.539062 MB of memory in use. ENERGY: 239200 233.3276 688.0467 741.6166 45.2083 -152618.6041 13346.0610 44.1669 0.0000 24334.3758 -113185.8011 299.4843 -137520.1769 -113129.7497 299.3791 -300.9641 -264.9842 399396.2295 -8.5244 -8.4668 PRESSURE: 239600 143.499 -107.612 92.3361 -99.6362 -185.52 -32.6612 87.6986 -25.0271 -75.2204 GPRESSURE: 239600 159.36 3.68993 81.5586 -77.4988 -175.356 -52.5318 99.7109 -77.5985 -11.5108 PRESSAVG: 239600 15.2738 -17.1891 -5.94373 -6.81772 43.8008 -18.8892 -22.0513 -21.7309 -25.4949 GPRESSAVG: 239600 15.686 -16.6724 -5.94197 -7.31794 43.5236 -19.5288 -22.1399 -21.0284 -25.6661 TIMING: 239600 CPU: 7759.53, 0.032462/step Wall: 7759.53, 0.032462/step, 3.44368 hours remaining, 178.539062 MB of memory in use. ENERGY: 239600 258.9192 707.3878 724.9470 45.3709 -152941.2386 13693.4624 44.2167 0.0000 24295.4817 -113171.4528 299.0057 -137466.9345 -113112.0526 299.5015 -39.0803 -9.1688 397918.0860 11.1933 11.1812 LDB: ============= START OF LOAD BALANCING ============== 7792.45 LDB: ============== END OF LOAD BALANCING =============== 7792.45 LDB: =============== DONE WITH MIGRATION ================ 7792.45 LDB: ============= START OF LOAD BALANCING ============== 7794.08 LDB: ============== END OF LOAD BALANCING =============== 7794.08 LDB: =============== DONE WITH MIGRATION ================ 7794.08 PRESSURE: 240000 -9.22114 151.305 -51.4452 153.154 97.1374 34.8912 -33.0722 -99.3167 29.0359 GPRESSURE: 240000 29.7074 200.482 -126.65 60.9119 172.804 45.6054 -49.2465 -57.4858 9.36903 PRESSAVG: 240000 -36.6895 -0.936174 -8.59588 -7.74129 11.3501 -12.2949 16.4606 43.9865 14.9503 GPRESSAVG: 240000 -36.1793 -1.38112 -7.85291 -7.14171 11.1469 -13.0652 15.4883 44.2215 14.967 TIMING: 240000 CPU: 7772.53, 0.0324788/step Wall: 7772.53, 0.0324788/step, 3.44185 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 230.7992 711.6609 724.5685 34.3575 -153014.5007 13725.4091 44.8854 0.0000 24377.2175 -113165.6025 300.0116 -137542.8201 -113103.9875 299.0899 38.9840 70.6268 398841.0784 -3.4631 -3.3551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 240400 -213.236 38.2882 -149.708 75.385 -405.793 -184.216 -57.0346 -208.644 -461.864 GPRESSURE: 240400 -260.852 36.202 -54.3974 75.7533 -369.999 -17.9609 -79.2065 -282.787 -365.428 PRESSAVG: 240400 5.56571 -21.2579 -8.49587 -10.5233 -33.3082 11.7387 0.719557 -1.64827 10.044 GPRESSAVG: 240400 4.84226 -20.7643 -10.0394 -10.5817 -33.2916 11.5664 1.85813 -2.03421 10.9108 TIMING: 240400 CPU: 7785.65, 0.0328169/step Wall: 7785.65, 0.0328169/step, 3.47404 hours remaining, 178.539062 MB of memory in use. ENERGY: 240400 247.8945 688.9291 712.5016 44.6513 -152813.9165 13375.1097 41.4856 0.0000 24420.2795 -113283.0653 300.5416 -137703.3448 -113223.4924 299.2964 -360.2978 -332.0930 399149.6206 -5.8995 -5.8462 PRESSURE: 240800 152.488 -156.641 -149.441 -126.289 -165.338 -0.251422 -201.346 -58.2854 -469.046 GPRESSURE: 240800 198.973 -142.057 -219.876 -105.884 -168.446 -67.252 -64.3247 -84.0959 -396.451 PRESSAVG: 240800 -18.2468 34.8619 -27.4111 39.4835 16.2795 -50.1646 -37.8624 -98.4047 -14.2951 GPRESSAVG: 240800 -18.8897 35.1368 -26.666 39.3259 16.389 -50.3819 -37.8633 -97.6325 -13.8913 TIMING: 240800 CPU: 7798.64, 0.0324579/step Wall: 7798.64, 0.0324579/step, 3.43242 hours remaining, 178.539062 MB of memory in use. ENERGY: 240800 208.8370 693.7005 710.5490 43.1875 -152928.3018 13589.2014 45.9064 0.0000 24424.9054 -113212.0148 300.5985 -137636.9201 -113155.6286 299.8922 -160.6320 -121.9747 399029.3686 -5.4208 -5.4640 PRESSURE: 241200 -39.0171 -59.2161 -246.259 -38.4183 285.871 -148.515 -290.202 -113.823 -134.166 GPRESSURE: 241200 36.4747 -78.0838 -298.906 -191.275 280.97 -79.8911 -151.399 -197.395 -105.071 PRESSAVG: 241200 33.9063 -22.8122 -45.2631 3.34247 -53.0236 -10.0013 -40.9016 29.9811 56.6798 GPRESSAVG: 241200 34.4561 -23.893 -46.0815 3.92577 -53.0703 -8.58342 -40.0053 30.1435 56.2043 TIMING: 241200 CPU: 7811.7, 0.0326634/step Wall: 7811.7, 0.0326634/step, 3.45052 hours remaining, 178.539062 MB of memory in use. ENERGY: 241200 216.5669 676.6216 732.7377 42.1613 -153209.4054 13774.5612 41.4497 0.0000 24349.1050 -113376.2019 299.6656 -137725.3069 -113312.4518 298.8903 37.5626 70.7913 397548.6283 12.5208 12.5300 PRESSURE: 241600 -38.0366 79.7291 -90.8215 104.974 1.38517 64.0318 -166.954 -7.10132 -230.982 GPRESSURE: 241600 52.9619 103.767 -166.506 27.5611 55.555 55.7043 -102.26 -65.0279 -260.219 PRESSAVG: 241600 -16.3997 -24.8136 2.67758 -29.9423 41.9571 8.28169 -1.41614 -0.011182 3.256 GPRESSAVG: 241600 -15.0115 -23.147 3.20783 -30.5701 41.6717 7.77527 -1.27191 0.645772 1.84097 TIMING: 241600 CPU: 7825.24, 0.0338515/step Wall: 7825.24, 0.0338515/step, 3.57227 hours remaining, 178.539062 MB of memory in use. ENERGY: 241600 237.2524 719.7619 724.3466 37.4367 -153189.3594 13797.1645 49.9479 0.0000 24413.7203 -113209.7292 300.4608 -137623.4495 -113151.6401 299.3502 -89.2110 -50.5675 398836.9280 9.6045 9.5004 LDB: ============= START OF LOAD BALANCING ============== 7858.58 LDB: ============== END OF LOAD BALANCING =============== 7858.58 LDB: =============== DONE WITH MIGRATION ================ 7858.58 LDB: ============= START OF LOAD BALANCING ============== 7860.28 LDB: ============== END OF LOAD BALANCING =============== 7860.28 LDB: =============== DONE WITH MIGRATION ================ 7860.28 PRESSURE: 242000 179.906 -101.752 -18.5932 -133.711 -95.3378 14.8404 -33.4285 23.6045 -77.8221 GPRESSURE: 242000 161.055 -104.4 -46.4278 -119.008 -39.5924 45.4493 -16.3574 13.9381 -9.65695 PRESSAVG: 242000 -61.6242 -21.1121 -7.87784 -12.3181 93.1189 19.1181 -15.902 43.2548 -13.6274 GPRESSAVG: 242000 -62.5047 -22.4522 -7.91454 -12.4376 92.7125 18.7278 -16.726 41.6067 -12.6895 TIMING: 242000 CPU: 7838.79, 0.0338668/step Wall: 7838.79, 0.0338668/step, 3.57013 hours remaining, 178.539062 MB of memory in use. ENERGY: 242000 248.2183 681.1594 729.7385 41.9469 -153291.7855 13833.0268 53.4375 0.0000 24537.0218 -113167.2363 301.9783 -137704.2582 -113107.3155 300.4552 2.2485 37.2685 398565.2593 5.9558 5.8395 PRESSURE: 242400 41.4315 60.7599 89.1694 46.3678 -266.32 87.844 38.4481 116.503 114.217 GPRESSURE: 242400 137.082 59.5066 29.7407 113.348 -209.523 14.4781 98.9284 120.657 77.0919 PRESSAVG: 242400 33.2429 -16.4412 -48.6757 -28.1763 -53.9169 -30.8357 -47.7016 -26.1931 53.3515 GPRESSAVG: 242400 32.8181 -14.5882 -49.5404 -28.8952 -53.9812 -30.6866 -48.3381 -24.5926 53.5724 TIMING: 242400 CPU: 7852.33, 0.033846/step Wall: 7852.33, 0.033846/step, 3.56417 hours remaining, 178.539062 MB of memory in use. ENERGY: 242400 231.0226 692.0798 711.8097 45.8269 -152859.6192 13735.5166 46.9772 0.0000 24109.1430 -113287.2434 296.7124 -137396.3863 -113224.6866 299.2044 -36.8907 1.5502 399134.1285 10.8925 10.8031 PRESSURE: 242800 98.0017 -20.6906 72.1844 -39.3615 -55.751 -156.435 72.4371 -168.585 -161.602 GPRESSURE: 242800 158.405 29.5133 70.221 -144.074 -51.7798 -166.416 108.199 -100.028 -121.324 PRESSAVG: 242800 24.0512 -8.26001 51.3437 -47.5831 -42.0921 -9.76478 15.4732 -7.63535 9.86649 GPRESSAVG: 242800 23.9119 -9.4266 52.5224 -46.8746 -41.773 -10.0307 16.1269 -7.61079 9.31117 TIMING: 242800 CPU: 7865.86, 0.0338458/step Wall: 7865.86, 0.0338458/step, 3.56039 hours remaining, 178.539062 MB of memory in use. ENERGY: 242800 235.4358 709.7432 719.4342 35.0523 -153248.6595 13836.7584 49.0097 0.0000 24214.9137 -113448.3121 298.0141 -137663.2259 -113388.2912 298.1690 -39.7836 -4.8995 399187.2779 -2.7248 -2.8500 PRESSURE: 243200 357.763 26.3187 -75.925 20.1347 10.9111 -292.26 -23.1647 -145.36 325.065 GPRESSURE: 243200 353.777 -20.3638 -123.388 79.9649 80.4152 -261.386 -50.9833 -157.239 363.466 PRESSAVG: 243200 4.77698 -38.9737 -27.7138 -49.5607 -0.733943 -18.0641 -21.9961 -12.3707 18.2255 GPRESSAVG: 243200 4.22536 -39.4911 -28.2794 -49.5136 -0.268342 -17.4448 -21.2267 -13.6079 18.4928 TIMING: 243200 CPU: 7879.4, 0.0338441/step Wall: 7879.4, 0.0338441/step, 3.55646 hours remaining, 178.539062 MB of memory in use. ENERGY: 243200 229.8657 695.4689 719.3046 42.5065 -153179.1615 13960.9687 48.1379 0.0000 24120.4148 -113362.4944 296.8511 -137482.9092 -113304.0619 299.3631 231.2465 265.8861 397506.3080 7.4229 7.4833 PRESSURE: 243600 -127.768 -37.5163 244.732 -25.155 -37.293 76.1477 228.027 62.1572 -106.539 GPRESSURE: 243600 -62.9154 -36.4604 96.6158 -11.0952 -25.864 62.8248 271.394 130.049 -87.9371 PRESSAVG: 243600 66.8561 9.17098 -35.5705 28.3923 -31.109 -18.4346 15.2288 -1.71521 1.88462 GPRESSAVG: 243600 67.5379 10.2105 -35.3292 28.196 -31.6121 -18.3476 14.8165 -1.34299 1.89837 TIMING: 243600 CPU: 7892.94, 0.0338352/step Wall: 7892.94, 0.0338352/step, 3.55176 hours remaining, 178.539062 MB of memory in use. ENERGY: 243600 211.9465 688.9832 718.9204 40.0300 -153147.9110 13717.4765 49.1373 0.0000 24319.9561 -113401.4610 299.3069 -137721.4171 -113344.2996 298.0581 -90.5333 -58.9055 399688.4886 12.5439 12.6081 LDB: ============= START OF LOAD BALANCING ============== 7926.26 LDB: ============== END OF LOAD BALANCING =============== 7926.26 LDB: =============== DONE WITH MIGRATION ================ 7926.26 LDB: ============= START OF LOAD BALANCING ============== 7927.96 LDB: ============== END OF LOAD BALANCING =============== 7927.96 LDB: =============== DONE WITH MIGRATION ================ 7927.96 PRESSURE: 244000 81.3388 160.306 -116.149 154.047 502.934 58.8844 -151.301 54.4092 -62.053 GPRESSURE: 244000 82.5852 213.846 -230.422 146.02 532.759 63.6049 -76.5272 2.95039 20.6452 PRESSAVG: 244000 -34.5696 6.69885 34.4732 23.6762 31.4678 -67.4654 35.3028 -69.8918 -0.317142 GPRESSAVG: 244000 -34.6559 6.84945 34.2702 23.096 31.4076 -67.4449 35.5956 -69.8521 -0.343483 TIMING: 244000 CPU: 7906.47, 0.0338276/step Wall: 7906.47, 0.0338276/step, 3.5472 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 244000 235.0763 672.7133 735.0475 36.2113 -153143.0579 13926.9880 45.3158 0.0000 24262.2197 -113229.4859 298.5963 -137491.7056 -113174.1573 298.5627 174.0732 211.9965 398042.2439 -1.1397 -1.1973 PRESSURE: 244400 -283.565 -171.359 -75.2868 -168.671 103.335 -221.56 -117.057 -214.276 -302.142 GPRESSURE: 244400 -241.884 -136.223 -106.2 -246.78 111.293 -281.975 -79.4142 -228.68 -237.544 PRESSAVG: 244400 -26.1632 -30.6459 -20.8017 -44.07 17.3585 32.3746 -1.13465 25.2877 13.8321 GPRESSAVG: 244400 -25.6223 -30.4147 -19.6362 -45.1645 16.1959 32.0731 -1.89451 24.9503 14.2539 TIMING: 244400 CPU: 7920, 0.0338224/step Wall: 7920, 0.0338224/step, 3.5429 hours remaining, 178.539062 MB of memory in use. ENERGY: 244400 248.4348 626.7983 732.0288 46.6212 -153049.2801 13561.8817 41.0608 0.0000 24328.2192 -113464.2354 299.4086 -137792.4546 -113400.4836 299.1731 -160.7905 -122.7119 397623.8747 1.6758 1.6091 PRESSURE: 244800 -131.718 -14.6802 56.8877 -21.4274 -273.308 -29.188 42.6579 33.2676 16.1127 GPRESSURE: 244800 -104.365 -17.0126 70.7358 -66.3071 -202.018 -98.3598 98.9462 81.7937 35.1461 PRESSAVG: 244800 34.5939 -30.1135 36.8724 -51.7105 -32.0233 0.199136 15.4183 23.2061 53.0685 GPRESSAVG: 244800 34.4934 -30.6219 35.2523 -51.1087 -30.9319 0.384905 17.6193 22.5797 51.958 TIMING: 244800 CPU: 7933.52, 0.0338123/step Wall: 7933.52, 0.0338123/step, 3.53808 hours remaining, 178.539062 MB of memory in use. ENERGY: 244800 224.4575 702.0301 711.2970 35.5084 -153112.2740 13707.0549 42.7960 0.0000 24339.8081 -113349.3221 299.5512 -137689.1303 -113292.3304 298.2629 -129.6377 -90.4121 399155.6860 18.5464 18.5065 PRESSURE: 245200 -30.0071 120.668 63.627 155.594 70.1083 18.4378 41.6323 21.8252 -126.819 GPRESSURE: 245200 101.335 115.627 -47.1393 230.842 57.5291 -25.5286 76.7396 -15.6116 -138.806 PRESSAVG: 245200 14.7815 43.194 34.7221 10.4835 -42.6536 -63.3043 23.4419 -56.0704 26.3274 GPRESSAVG: 245200 15.5959 43.2003 34.8441 12.0096 -42.6349 -63.0292 22.6153 -55.7052 25.7649 TIMING: 245200 CPU: 7947.05, 0.033833/step Wall: 7947.05, 0.033833/step, 3.53649 hours remaining, 178.539062 MB of memory in use. ENERGY: 245200 227.8853 698.4549 703.5322 40.3888 -153034.6848 13785.7318 47.6319 0.0000 24265.7320 -113265.3279 298.6395 -137531.0599 -113206.2388 299.2158 -28.9060 6.6860 400103.5536 -0.5149 -0.4247 PRESSURE: 245600 -293.053 84.8275 74.3255 68.0447 -221.867 -24.95 32.9163 -22.4017 116.477 GPRESSURE: 245600 -214.892 97.2277 -74.5758 98.9984 -273.118 -24.2656 103.486 -23.6756 188.405 PRESSAVG: 245600 3.32426 14.3374 26.2212 13.9168 15.525 -33.7793 15.7014 -41.5066 21.6845 GPRESSAVG: 245600 2.1194 15.2163 27.2341 13.5885 15.269 -34.5574 14.3546 -39.5301 22.4219 TIMING: 245600 CPU: 7960.58, 0.0338204/step Wall: 7960.58, 0.0338204/step, 3.53141 hours remaining, 178.539062 MB of memory in use. ENERGY: 245600 234.9377 693.0146 724.0514 43.4643 -152899.9737 13646.9244 51.6973 0.0000 24144.0273 -113361.8567 297.1417 -137505.8840 -113301.1674 298.3428 -132.8141 -99.8681 399886.1594 13.5112 13.2701 LDB: ============= START OF LOAD BALANCING ============== 7993.91 LDB: ============== END OF LOAD BALANCING =============== 7993.91 LDB: =============== DONE WITH MIGRATION ================ 7993.91 LDB: ============= START OF LOAD BALANCING ============== 7995.61 LDB: ============== END OF LOAD BALANCING =============== 7995.61 LDB: =============== DONE WITH MIGRATION ================ 7995.61 PRESSURE: 246000 -142.402 -45.0441 92.3903 -28.2501 133.742 -1.31339 58.9347 26.3942 189.084 GPRESSURE: 246000 -73.5029 -87.6872 78.6152 -53.572 172.107 -67.73 23.1303 55.6192 193.596 PRESSAVG: 246000 -29.5365 -27.0936 -5.82247 -33.7386 18.0238 -33.9408 -6.12161 -9.33876 52.1954 GPRESSAVG: 246000 -29.2921 -27.0824 -6.48625 -34.8306 18.3968 -32.2527 -6.2729 -10.7969 51.6368 TIMING: 246000 CPU: 7974.12, 0.0338345/step Wall: 7974.12, 0.0338345/step, 3.52913 hours remaining, 178.539062 MB of memory in use. ENERGY: 246000 204.0843 673.8657 717.3730 44.2507 -152791.7669 13696.2887 43.4777 0.0000 24151.3505 -113261.0765 297.2318 -137412.4269 -113209.4461 298.3839 60.1413 97.4003 398779.3807 13.5609 13.5805 PRESSURE: 246400 40.2768 62.6438 -83.7782 16.1948 71.3307 -59.4205 -84.5845 -66.0913 -520.281 GPRESSURE: 246400 88.2525 84.5553 -88.2038 54.972 -6.55408 8.08647 -38.1557 -147.905 -381.83 PRESSAVG: 246400 -37.5014 -15.6134 48.1974 -30.4299 18.4685 13.9751 45.9331 35.2139 47.4252 GPRESSAVG: 246400 -38.0218 -16.1774 49.0973 -29.3781 18.4351 12.0725 46.6355 36.3257 47.7165 TIMING: 246400 CPU: 7987.64, 0.033812/step Wall: 7987.64, 0.033812/step, 3.52302 hours remaining, 178.539062 MB of memory in use. ENERGY: 246400 239.1755 694.2000 710.5934 33.6013 -152841.1326 13542.5341 41.0556 0.0000 24215.5414 -113364.4313 298.0218 -137579.9727 -113308.4604 298.0716 -136.2244 -100.0437 398666.4859 9.4641 9.3766 PRESSURE: 246800 -317.783 105.146 -82.8784 77.2415 -202.142 -22.9147 -109.645 -70.2347 -322.828 GPRESSURE: 246800 -272.345 33.6955 -110.914 64.8691 -233.123 2.15034 -110.669 -114.591 -252.46 PRESSAVG: 246800 -2.53577 27.6601 -60.22 -34.8393 -42.3673 -33.5211 -65.7511 -28.0303 31.1179 GPRESSAVG: 246800 -2.25585 28.0619 -60.1137 -35.4112 -42.244 -32.3844 -65.5652 -29.0521 30.7349 TIMING: 246800 CPU: 8001.17, 0.0338302/step Wall: 8001.17, 0.0338302/step, 3.52116 hours remaining, 178.539062 MB of memory in use. ENERGY: 246800 243.5703 686.1428 720.0409 44.4098 -152731.5551 13481.3632 44.9358 0.0000 24041.5714 -113469.5208 295.8808 -137511.0922 -113406.0595 297.4824 -280.9174 -252.6425 399600.1212 -4.5951 -4.5883 PRESSURE: 247200 -134.97 23.578 -33.6865 94.2793 138.685 31.4448 -10.1813 15.047 -157.182 GPRESSURE: 247200 -102.385 32.6147 26.5269 19.3435 144.72 -87.1594 -53.4661 137.531 -95.3843 PRESSAVG: 247200 -34.1962 -9.9434 -21.4973 5.21682 67.8028 -21.7524 7.75318 -15.4438 -45.378 GPRESSAVG: 247200 -34.266 -11.8938 -21.0035 6.48108 67.4957 -20.9996 7.8416 -16.2988 -44.8597 TIMING: 247200 CPU: 8014.39, 0.0330534/step Wall: 8014.39, 0.0330534/step, 3.43663 hours remaining, 178.539062 MB of memory in use. ENERGY: 247200 237.0553 693.1058 710.8459 45.9648 -153129.4757 13756.1027 41.3401 0.0000 24220.2257 -113424.8355 298.0795 -137645.0611 -113367.2349 298.3432 -51.1556 -17.6830 399164.6620 -3.9238 -3.8767 PRESSURE: 247600 0.15855 57.0921 75.4509 -16.1858 -82.4576 114.524 153.924 95.0042 -1.3877 GPRESSURE: 247600 75.3746 141.346 65.2068 -42.0943 -109.884 81.6121 131.931 51.769 65.9936 PRESSAVG: 247600 -37.7084 25.7242 -52.3701 59.697 12.8434 -14.057 -3.03996 -15.0312 42.8127 GPRESSAVG: 247600 -37.5521 27.2904 -53.8567 58.8539 13.3317 -16.9006 -2.8865 -13.7479 42.0667 TIMING: 247600 CPU: 8027.4, 0.0325089/step Wall: 8027.4, 0.0325089/step, 3.37641 hours remaining, 178.539062 MB of memory in use. ENERGY: 247600 238.3166 742.2118 724.8068 42.2351 -152962.5958 13627.5886 47.8347 0.0000 24130.5102 -113409.0921 296.9753 -137539.6022 -113354.1036 298.8942 -27.8956 10.4947 398345.2684 5.9826 5.9488 LDB: ============= START OF LOAD BALANCING ============== 8060.34 LDB: ============== END OF LOAD BALANCING =============== 8060.34 LDB: =============== DONE WITH MIGRATION ================ 8060.34 LDB: ============= START OF LOAD BALANCING ============== 8061.97 LDB: ============== END OF LOAD BALANCING =============== 8061.97 LDB: =============== DONE WITH MIGRATION ================ 8061.97 PRESSURE: 248000 -127.024 10.1047 25.6365 -30.5787 0.0547133 91.0761 40.4337 187.42 -122.643 GPRESSURE: 248000 -108.414 1.06271 126.362 -72.9437 -34.6039 48.0907 -46.4601 181.961 -14.3258 PRESSAVG: 248000 -9.85206 -10.1917 -54.0889 -8.42754 25.3369 -19.0777 -16.5867 -10.6398 -58.5991 GPRESSAVG: 248000 -9.95306 -10.6498 -52.7782 -7.96885 25.3873 -17.9072 -16.6044 -10.7109 -58.4382 TIMING: 248000 CPU: 8040.42, 0.0325425/step Wall: 8040.42, 0.0325425/step, 3.37628 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248000 244.3502 700.5236 701.8840 35.2711 -152962.8380 13663.6605 44.8880 0.0000 24243.6553 -113328.6054 298.3678 -137572.2606 -113269.7860 298.8230 -83.2041 -52.4478 398687.3166 -14.3714 -14.3347 PRESSURE: 248400 131.797 -9.49469 129.905 -14.7083 108.735 -50.3595 117.887 -64.2294 -196.627 GPRESSURE: 248400 166.427 109.776 146.789 86.243 96.412 -81.675 84.4692 19.1587 -127.416 PRESSAVG: 248400 26.0444 -11.5839 67.458 3.73371 38.4071 -35.7108 42.0435 9.87252 -50.2081 GPRESSAVG: 248400 26.3634 -11.1164 65.9358 3.47617 38.1763 -35.9204 42.1923 10.844 -49.9479 TIMING: 248400 CPU: 8053.42, 0.0325187/step Wall: 8053.42, 0.0325187/step, 3.3702 hours remaining, 178.539062 MB of memory in use. ENERGY: 248400 250.9793 676.0673 726.8096 45.8393 -152884.1422 13623.2216 50.7782 0.0000 24184.6138 -113325.8333 297.6412 -137510.4470 -113268.2810 298.4179 14.6352 45.1410 397303.2661 4.7478 4.8639 PRESSURE: 248800 -173.282 -88.9641 66.7063 -133.51 -101.31 -142.687 -13.9102 -143.607 106.728 GPRESSURE: 248800 -102.561 -107.278 84.2095 -56.1931 -76.5413 -131.368 -25.3162 -147.75 100.862 PRESSAVG: 248800 36.6374 36.5807 5.93868 3.20281 -1.91513 28.2772 -17.4977 4.36976 -50.0839 GPRESSAVG: 248800 36.8643 37.154 7.32916 3.11825 -1.47872 27.7929 -17.8977 4.16159 -50.793 TIMING: 248800 CPU: 8066.43, 0.0325247/step Wall: 8066.43, 0.0325247/step, 3.36721 hours remaining, 178.539062 MB of memory in use. ENERGY: 248800 222.9995 710.7897 726.4303 41.9984 -152872.0558 13665.6766 41.7157 0.0000 24388.2752 -113074.1703 300.1477 -137462.4455 -113013.0778 299.4647 -55.9548 -26.0801 399284.7878 -5.1205 -5.1358 PRESSURE: 249200 -150.827 152.953 -159.513 85.1209 -368.11 -121.624 -168.98 -102.46 44.2165 GPRESSURE: 249200 -135.156 133.346 -157.621 99.3895 -339.586 -116.808 -120.819 -110.991 92.3749 PRESSAVG: 249200 11.6497 -5.47775 39.2734 -20.3758 -48.4626 2.45544 -22.2261 21.0645 34.938 GPRESSAVG: 249200 10.9963 -6.13427 38.5172 -19.9764 -48.6149 3.81476 -22.7708 20.058 35.528 TIMING: 249200 CPU: 8079.43, 0.0325005/step Wall: 8079.43, 0.0325005/step, 3.36109 hours remaining, 178.539062 MB of memory in use. ENERGY: 249200 238.8143 668.3591 719.7610 43.1931 -152598.6787 13508.0537 45.2622 0.0000 24245.0609 -113130.1744 298.3851 -137375.2353 -113073.1967 299.6492 -158.2401 -127.4557 398830.4188 -0.6249 -0.6968 PRESSURE: 249600 -76.4893 13.1279 29.3331 -45.1087 -116.898 -204.394 6.22679 -227.201 68.985 GPRESSURE: 249600 -47.2721 -9.82927 89.6271 -100.207 -67.5127 -194.982 -32.3329 -190.076 108.145 PRESSAVG: 249600 -30.743 26.2206 13.0701 17.6924 29.1131 -40.8676 -47.4597 -74.7131 8.91645 GPRESSAVG: 249600 -30.1241 25.8263 12.7039 16.3131 29.3132 -41.7511 -46.6884 -74.0752 7.70717 TIMING: 249600 CPU: 8092.43, 0.0325013/step Wall: 8092.43, 0.0325013/step, 3.35756 hours remaining, 178.539062 MB of memory in use. ENERGY: 249600 241.2617 683.2506 716.8370 36.7241 -153292.3683 13992.8584 51.7421 0.0000 24417.5916 -113152.1029 300.5085 -137569.6945 -113095.7999 299.1451 -41.4673 -2.2131 401362.8982 2.4288 2.2988 LDB: ============= START OF LOAD BALANCING ============== 8125.36 LDB: ============== END OF LOAD BALANCING =============== 8125.36 LDB: =============== DONE WITH MIGRATION ================ 8125.36 LDB: ============= START OF LOAD BALANCING ============== 8126.99 LDB: ============== END OF LOAD BALANCING =============== 8126.99 LDB: =============== DONE WITH MIGRATION ================ 8126.99 PRESSURE: 250000 -231.74 -137.791 71.9432 -47.9519 158.252 -55.3705 96.423 -17.3021 -31.777 GPRESSURE: 250000 -189.543 -135.729 66.0177 16.9266 196.161 -141.759 90.6057 27.195 -10.4914 PRESSAVG: 250000 10.7287 32.3929 -10.9297 27.8858 5.14372 21.4309 -15.3771 -6.68514 -22.6182 GPRESSAVG: 250000 10.5461 31.0429 -11.7858 28.7317 5.68363 21.1536 -15.5695 -7.28861 -22.2697 TIMING: 250000 CPU: 8105.44, 0.0325062/step Wall: 8105.44, 0.0325062/step, 3.35446 hours remaining, 178.539062 MB of memory in use. ENERGY: 250000 232.3514 666.1269 714.4764 41.7548 -152839.9441 13695.5670 44.8500 0.0000 24378.4851 -113066.3324 300.0272 -137444.8176 -113010.8134 299.1469 -35.0883 -1.2912 400328.0070 -2.2486 -2.0133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 250400 -22.9992 103.678 128.227 48.5768 203.792 -113.047 99.813 -93.1751 245.152 GPRESSURE: 250400 27.1468 103.38 176.707 12.1244 292.162 -130.85 98.3794 -112.876 213.113 PRESSAVG: 250400 41.6964 -31.6049 34.364 -20.1292 6.59155 34.1709 -1.93249 32.8952 -60.144 GPRESSAVG: 250400 41.3818 -30.4165 35.476 -19.4392 6.73993 34.4237 -1.39958 33.3594 -60.171 TIMING: 250400 CPU: 8118.49, 0.0326345/step Wall: 8118.49, 0.0326345/step, 3.36407 hours remaining, 178.539062 MB of memory in use. ENERGY: 250400 236.9538 667.2410 711.6017 41.9722 -152979.6704 13974.7842 41.1358 0.0000 24425.7553 -112880.2264 300.6089 -137305.9818 -112821.5111 300.0431 141.9816 177.4740 400165.1401 -3.9520 -4.0164 PRESSURE: 250800 149.725 -177.264 83.62 -130.593 -98.6858 -4.1125 148.009 22.9861 110.826 GPRESSURE: 250800 194.549 -385.244 76.4766 -22.7074 -53.7938 43.5388 182.553 -46.5943 123.315 PRESSAVG: 250800 -12.7712 -48.8325 64.7228 -31.5182 12.8048 41.7155 62.8325 24.3557 -6.20971 GPRESSAVG: 250800 -12.5553 -49.112 64.2164 -32.5742 13.1538 41.9284 62.436 24.0956 -7.13134 TIMING: 250800 CPU: 8131.47, 0.0324498/step Wall: 8131.47, 0.0324498/step, 3.34143 hours remaining, 178.539062 MB of memory in use. ENERGY: 250800 222.1953 678.2611 719.4463 35.4392 -152684.0440 13770.9839 45.8632 0.0000 24388.4950 -112823.3601 300.1504 -137211.8550 -112768.2200 300.3634 53.9551 88.0233 400712.4035 -2.0587 -2.1776 PRESSURE: 251200 -47.6694 -79.635 -120.454 -95.6798 -135.683 -137.63 -147.739 -131.357 -140.926 GPRESSURE: 251200 -30.3197 -92.8494 -194.403 -126.978 -98.6059 -180.361 -101.713 -141.988 -96.6665 PRESSAVG: 251200 26.7396 -23.4483 -17.1701 -34.0673 29.4162 -22.1063 -6.07981 -13.9865 -23.0838 GPRESSAVG: 251200 26.2762 -22.4707 -17.4257 -34.3163 29.4795 -22.7995 -5.90967 -14.021 -22.4029 TIMING: 251200 CPU: 8144.45, 0.032452/step Wall: 8144.45, 0.032452/step, 3.33805 hours remaining, 178.539062 MB of memory in use. ENERGY: 251200 221.0323 669.7358 720.0761 40.4031 -152579.6038 13676.1708 39.0076 0.0000 24166.0931 -113047.0849 297.4133 -137213.1780 -112995.2225 300.4049 -108.0927 -75.1974 400162.8592 11.0240 11.1176 PRESSURE: 251600 257.572 20.5446 -193.5 -7.03793 62.0736 158.242 -165.778 173.422 -133.921 GPRESSURE: 251600 215.341 80.9029 -106.133 -16.5186 92.9882 161.748 -154.98 227.74 -15.0251 PRESSAVG: 251600 56.1744 -6.39876 18.0269 21.2229 7.30446 -2.46031 15.0684 -37.2128 -30.8308 GPRESSAVG: 251600 56.6631 -6.93433 18.9923 20.97 6.89019 -2.02777 15.2624 -36.9948 -31.5922 TIMING: 251600 CPU: 8157.43, 0.0324493/step Wall: 8157.43, 0.0324493/step, 3.33417 hours remaining, 178.539062 MB of memory in use. ENERGY: 251600 206.3634 689.5387 723.9412 38.6945 -152705.9987 13586.2449 42.8764 0.0000 24312.1225 -113106.2171 299.2105 -137418.3396 -113048.8598 300.3619 61.9082 97.7680 398333.5043 10.8827 10.6537 LDB: ============= START OF LOAD BALANCING ============== 8190.34 LDB: ============== END OF LOAD BALANCING =============== 8190.34 LDB: =============== DONE WITH MIGRATION ================ 8190.34 LDB: ============= START OF LOAD BALANCING ============== 8191.96 LDB: ============== END OF LOAD BALANCING =============== 8191.96 LDB: =============== DONE WITH MIGRATION ================ 8191.96 PRESSURE: 252000 89.8082 81.2484 186.889 -50.326 -134.336 224.289 90.9193 150.584 11.6439 GPRESSURE: 252000 115.422 105.549 158.665 -53.6845 -75.775 236.281 139.612 135.887 22.9012 PRESSAVG: 252000 -24.8942 -14.5366 -9.36046 -34.5894 -21.9375 31.4099 -20.0129 -10.2608 50.6752 GPRESSAVG: 252000 -24.9064 -14.0092 -10.9133 -34.3069 -22.6378 31.2948 -20.9166 -10.2099 51.1373 TIMING: 252000 CPU: 8170.41, 0.0324496/step Wall: 8170.41, 0.0324496/step, 3.33059 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 252000 228.0922 665.2070 722.3919 34.6897 -152689.3278 13722.8148 47.0037 0.0000 24311.2091 -112957.9194 299.1992 -137269.1285 -112901.8157 299.7052 -10.9612 20.8494 399403.0915 1.2812 1.1977 PRESSURE: 252400 96.2601 164.802 126.759 118.436 175.07 -131.258 64.1584 -111.541 119.693 GPRESSURE: 252400 181.096 207.446 92.5395 21.9574 203.347 -138.549 46.3778 -158.434 99.2887 PRESSAVG: 252400 50.7437 27.2467 29.6654 16.6675 -86.2248 -43.8781 -1.56836 -36.9531 28.3491 GPRESSAVG: 252400 50.6368 26.0245 31.1059 16.9851 -86.3563 -43.9429 -2.13291 -38.5739 28.2661 TIMING: 252400 CPU: 8183.39, 0.0324404/step Wall: 8183.39, 0.0324404/step, 3.32604 hours remaining, 178.539062 MB of memory in use. ENERGY: 252400 245.0620 690.1112 728.6090 37.5143 -152927.0772 13843.7844 40.7062 0.0000 24474.5470 -112866.7430 301.2094 -137341.2900 -112812.4891 300.7174 130.3410 161.2436 399276.7769 -2.3773 -2.4845 PRESSURE: 252800 -241.684 -134.997 40.0837 -146.481 217.564 3.0488 57.109 26.8011 -46.4099 GPRESSURE: 252800 -198.661 -122.834 122.871 -197.531 217.737 48.4545 59.2886 10.2792 10.195 PRESSAVG: 252800 -10.2723 -14.6016 25.354 -43.0705 -24.9629 -51.3086 10.6157 -53.2986 27.3275 GPRESSAVG: 252800 -11.051 -15.3364 24.1574 -43.051 -24.8777 -50.082 11.9356 -52.7676 27.8642 TIMING: 252800 CPU: 8196.37, 0.0324548/step Wall: 8196.37, 0.0324548/step, 3.32391 hours remaining, 178.539062 MB of memory in use. ENERGY: 252800 243.7667 653.7648 722.0572 42.7225 -152359.2579 13571.7360 50.2293 0.0000 24323.7880 -112751.1935 299.3540 -137074.9815 -112695.2565 300.5980 -23.5098 9.7569 399371.1011 -2.6359 -2.6881 PRESSURE: 253200 -9.42058 107.283 -65.9068 79.4629 -160.724 -104.454 -67.3752 -108.18 -87.2544 GPRESSURE: 253200 29.4674 51.3265 -19.3052 133.047 -137.772 -85.3554 -34.8159 -85.4102 -45.0975 PRESSAVG: 253200 7.1092 -18.3021 -41.0378 -23.6517 -4.73953 -25.4491 -7.92439 -14.0753 15.7056 GPRESSAVG: 253200 6.2185 -17.9534 -40.4718 -23.9753 -4.68339 -26.6754 -7.17397 -12.7201 16.0599 TIMING: 253200 CPU: 8209.35, 0.0324447/step Wall: 8209.35, 0.0324447/step, 3.31927 hours remaining, 178.539062 MB of memory in use. ENERGY: 253200 258.1202 688.0740 722.0527 41.0188 -152707.6590 13790.5423 42.3339 0.0000 24301.8095 -112863.7076 299.0835 -137165.5171 -112812.0276 300.2584 -85.7996 -51.1339 400862.8604 6.0251 5.8650 PRESSURE: 253600 -271.724 30.1947 -160.147 27.0397 -138.433 104.156 -180.889 77.05 -113.739 GPRESSURE: 253600 -190.772 -1.56332 -164.825 13.2943 -80.1048 -3.29777 -188.52 116.261 -154.199 PRESSAVG: 253600 -60.9107 44.509 -30.0429 2.88629 39.181 57.2041 -37.4686 39.6445 25.1477 GPRESSAVG: 253600 -59.5736 45.011 -29.8383 2.46816 38.7897 57.2746 -37.4416 39.5367 24.2436 TIMING: 253600 CPU: 8222.33, 0.0324508/step Wall: 8222.33, 0.0324508/step, 3.31629 hours remaining, 178.539062 MB of memory in use. ENERGY: 253600 214.8557 697.1321 723.0312 43.5425 -152521.3281 13443.7732 39.1966 0.0000 24369.3798 -112990.4169 299.9151 -137359.7968 -112927.2926 299.9487 -174.6317 -141.6922 400047.4103 1.1393 1.1532 LDB: ============= START OF LOAD BALANCING ============== 8255.24 LDB: ============== END OF LOAD BALANCING =============== 8255.24 LDB: =============== DONE WITH MIGRATION ================ 8255.24 LDB: ============= START OF LOAD BALANCING ============== 8256.86 LDB: ============== END OF LOAD BALANCING =============== 8256.86 LDB: =============== DONE WITH MIGRATION ================ 8256.86 PRESSURE: 254000 -260.052 -159.54 -24.2011 -136.363 -124.256 197.052 -107.544 239.278 -133.07 GPRESSURE: 254000 -151.857 -98.4244 -40.876 -228.714 -114.737 202.249 -26.8146 267.295 -142.853 PRESSAVG: 254000 -55.371 -1.54421 -25.7863 39.6169 61.1105 -15.06 -39.8516 0.0347727 9.42223 GPRESSAVG: 254000 -55.1752 -1.88375 -25.5557 39.4282 60.2799 -15.282 -41.4214 0.562396 10.2825 TIMING: 254000 CPU: 8235.31, 0.0324532/step Wall: 8235.31, 0.0324532/step, 3.31293 hours remaining, 178.539062 MB of memory in use. ENERGY: 254000 250.0941 704.4594 731.3849 35.9802 -152815.9077 13605.3874 48.7312 0.0000 24254.1016 -113185.7688 298.4964 -137439.8704 -113127.6309 299.6877 -172.4593 -136.4825 398389.2407 5.0539 5.1291 PRESSURE: 254400 12.7174 37.1815 -151.039 84.3259 -99.7477 98.3366 -106.421 11.5307 -244.936 GPRESSURE: 254400 91.9679 -9.59856 -187.95 91.2277 -112.949 116.735 -107.098 15.5952 -205.227 PRESSAVG: 254400 8.33316 -5.29257 -36.6172 -22.0666 -13.4554 20.4711 -52.341 38.5389 28.3871 GPRESSAVG: 254400 7.65965 -5.56141 -35.7584 -21.6806 -13.3482 20.9604 -52.4542 37.7163 28.5103 TIMING: 254400 CPU: 8248.27, 0.0324172/step Wall: 8248.27, 0.0324172/step, 3.30566 hours remaining, 178.539062 MB of memory in use. ENERGY: 254400 250.3918 705.9445 730.3446 40.7309 -152882.6991 13595.6156 44.4824 0.0000 24375.1351 -113140.0543 299.9860 -137515.1894 -113081.3402 299.0080 -110.6553 -75.4026 397906.3406 7.7550 7.6073 PRESSURE: 254800 -52.8964 -22.8935 98.914 -190.267 72.7364 -67.0237 79.0533 9.69748 150.902 GPRESSURE: 254800 25.2224 25.6803 36.6488 -220.383 54.5484 -53.3819 59.7284 -30.9704 216.432 PRESSAVG: 254800 -38.6329 -35.6491 -66.3376 -21.9049 0.366817 -20.2635 -16.4339 23.0874 -15.1208 GPRESSAVG: 254800 -38.6367 -35.8891 -67.3206 -20.6014 0.422127 -19.586 -15.222 23.0925 -15.5128 TIMING: 254800 CPU: 8261.23, 0.0323981/step Wall: 8261.23, 0.0323981/step, 3.30011 hours remaining, 178.539062 MB of memory in use. ENERGY: 254800 224.2660 678.7161 720.1090 40.3448 -152871.5899 13610.5723 52.3750 0.0000 24457.9035 -113087.3032 301.0046 -137545.2068 -113032.9663 299.6218 56.9141 98.7344 397308.4533 -17.7956 -17.9091 PRESSURE: 255200 -203.46 31.0878 -150.45 117.643 -360.04 51.9107 -144.734 9.0713 -206.946 GPRESSURE: 255200 -119.256 30.9632 -79.8312 102.301 -348.663 32.7046 -195.495 -24.8423 -205.794 PRESSAVG: 255200 -44.7118 -44.8786 -17.7154 -24.0725 75.4185 16.2857 -35.502 -22.0164 -10.7064 GPRESSAVG: 255200 -44.7678 -44.0466 -17.7483 -25.1174 75.6267 16.0463 -35.0674 -21.9417 -10.9458 TIMING: 255200 CPU: 8274.2, 0.0324191/step Wall: 8274.2, 0.0324191/step, 3.29865 hours remaining, 178.539062 MB of memory in use. ENERGY: 255200 218.1602 697.5363 723.4407 37.4639 -152673.4215 13440.9773 46.7370 0.0000 24417.8017 -113091.3044 300.5111 -137509.1061 -113029.2989 300.0794 -256.8154 -224.5712 397998.3264 6.6668 6.6377 PRESSURE: 255600 55.3266 92.1813 -34.2403 42.565 100.175 -76.214 -120.223 -37.875 -93.6164 GPRESSURE: 255600 90.6121 61.7684 -39.4368 96.8208 132.754 -83.7289 -84.238 -9.08797 -74.1317 PRESSAVG: 255600 -4.27222 9.77132 21.269 -21.8989 17.1423 -13.3449 13.8672 -33.7297 -9.73845 GPRESSAVG: 255600 -4.40636 9.33814 22.1503 -21.7138 17.3821 -13.5642 13.4293 -32.42 -10.2394 TIMING: 255600 CPU: 8287.18, 0.0324367/step Wall: 8287.18, 0.0324367/step, 3.29683 hours remaining, 178.539062 MB of memory in use. ENERGY: 255600 227.2658 699.7980 721.6879 38.2272 -153081.9695 13680.8248 49.6968 0.0000 24486.9953 -113177.4737 301.3626 -137664.4690 -113120.2388 299.9190 20.6284 49.7449 397113.2090 1.0439 0.9121 LDB: ============= START OF LOAD BALANCING ============== 8320.08 LDB: ============== END OF LOAD BALANCING =============== 8320.08 LDB: =============== DONE WITH MIGRATION ================ 8320.08 LDB: ============= START OF LOAD BALANCING ============== 8321.71 LDB: ============== END OF LOAD BALANCING =============== 8321.71 LDB: =============== DONE WITH MIGRATION ================ 8321.71 PRESSURE: 256000 -108.038 84.0543 -160.539 118.909 97.0725 -28.2685 -54.5985 -70.1685 -90.2212 GPRESSURE: 256000 -38.2674 134.824 -204.395 131.428 122.112 -169.443 -28.5001 -12.7853 -81.4185 PRESSAVG: 256000 1.99977 -1.69164 48.0034 5.39625 1.35312 -41.6533 54.6487 -35.0215 3.78462 GPRESSAVG: 256000 1.68776 -2.48581 47.6582 6.6719 0.490032 -42.9818 54.3354 -35.4393 4.69181 TIMING: 256000 CPU: 8300.15, 0.0324446/step Wall: 8300.15, 0.0324446/step, 3.29403 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 256000 228.7855 673.8374 712.8751 43.6284 -152727.2852 13672.4172 47.0419 0.0000 24346.2574 -113002.4424 299.6306 -137348.6997 -112940.0586 299.5549 -33.7287 0.8087 399593.5500 2.3792 2.2899 PRESSURE: 256400 -13.9304 30.3605 9.54015 67.6213 -168.334 91.9173 5.88232 58.3033 -152.781 GPRESSURE: 256400 -37.7959 -23.9102 11.3255 95.9702 -88.9206 -20.0774 2.84453 143.054 -110.294 PRESSAVG: 256400 -43.5218 -27.2058 -10.8913 -52.3895 -31.7346 16.2323 -1.14004 24.6916 25.0545 GPRESSAVG: 256400 -42.9619 -26.1685 -10.5894 -53.2772 -32.0746 17.5652 -1.67494 24.0754 24.8794 TIMING: 256400 CPU: 8313.14, 0.0324551/step Wall: 8313.14, 0.0324551/step, 3.29149 hours remaining, 178.539062 MB of memory in use. ENERGY: 256400 240.7625 715.3564 726.1471 43.3498 -152642.8884 13689.1700 48.1919 0.0000 24251.9179 -112927.9928 298.4695 -137179.9106 -112872.4329 300.0855 -111.6820 -79.0035 401097.9891 -16.7340 -16.7190 PRESSURE: 256800 207.878 -37.71 -59.7509 -4.24935 251.852 35.0511 -150.462 32.5186 187.788 GPRESSURE: 256800 283.024 -230.579 -32.9276 76.0848 263.113 13.3439 -217.852 43.2998 196.6 PRESSAVG: 256800 6.1584 1.2705 46.6069 25.9728 -4.27053 64.2167 1.29495 73.0891 -4.84185 GPRESSAVG: 256800 5.93055 0.36795 47.377 27.2624 -4.26685 63.8621 0.51119 72.4145 -4.41314 TIMING: 256800 CPU: 8326.11, 0.0324273/step Wall: 8326.11, 0.0324273/step, 3.28506 hours remaining, 178.539062 MB of memory in use. ENERGY: 256800 223.9009 669.2340 731.0980 38.8583 -153279.5511 14120.2419 52.4367 0.0000 24209.4385 -113234.3428 297.9467 -137443.7813 -113176.2337 298.8254 215.8393 247.5793 400221.8160 -0.9847 -0.9165 PRESSURE: 257200 292.308 151.916 57.9728 118.314 92.5797 179.983 11.7992 164.018 -16.6638 GPRESSURE: 257200 429.51 154.139 53.7507 30.2007 99.3567 161.082 11.7361 158.675 -62.202 PRESSAVG: 257200 39.3319 -7.9489 14.4958 14.5864 47.7095 -12.6223 -14.5113 -18.12 -51.3364 GPRESSAVG: 257200 39.3371 -8.04141 13.7619 13.6473 47.8494 -12.2199 -13.891 -18.5701 -51.6116 TIMING: 257200 CPU: 8339.08, 0.0324233/step Wall: 8339.08, 0.0324233/step, 3.28106 hours remaining, 178.539062 MB of memory in use. ENERGY: 257200 217.1539 693.4113 710.5864 45.4266 -153161.0334 13949.1455 45.6473 0.0000 24085.2140 -113414.4484 296.4179 -137499.6623 -113350.2377 298.5610 122.7415 155.5550 399424.5396 11.9017 11.8583 PRESSURE: 257600 206.029 138.796 131.188 67.6426 -31.1739 -118.835 148.625 -98.3936 -47.3857 GPRESSURE: 257600 204.709 110.542 48.5682 134.879 -6.99472 -67.7211 158.998 -58.6216 42.8793 PRESSAVG: 257600 65.0022 28.1018 15.0259 8.87237 -15.469 -57.2825 22.0965 -22.8567 -22.5401 GPRESSAVG: 257600 64.5297 29.3371 14.9108 8.16354 -15.1424 -57.6192 22.8053 -21.99 -22.3782 TIMING: 257600 CPU: 8352.05, 0.0324305/step Wall: 8352.05, 0.0324305/step, 3.27819 hours remaining, 178.539062 MB of memory in use. ENERGY: 257600 217.3886 674.5925 726.8504 41.9186 -153324.2159 13830.2873 46.8768 0.0000 24106.0756 -113680.2261 296.6746 -137786.3017 -113633.0890 297.2115 42.4897 80.1978 397526.7821 8.9977 9.0030 LDB: ============= START OF LOAD BALANCING ============== 8384.96 LDB: ============== END OF LOAD BALANCING =============== 8384.96 LDB: =============== DONE WITH MIGRATION ================ 8384.96 LDB: ============= START OF LOAD BALANCING ============== 8386.58 LDB: ============== END OF LOAD BALANCING =============== 8386.58 LDB: =============== DONE WITH MIGRATION ================ 8386.58 PRESSURE: 258000 -65.1695 -110.806 120.116 -69.2785 87.6457 139.854 138.239 137.487 -101.385 GPRESSURE: 258000 -26.4779 -100.697 143.578 -28.4725 105.111 187.201 136.82 97.3529 -52.1159 PRESSAVG: 258000 -56.4258 -14.7424 1.69352 10.933 77.0831 54.191 15.3224 17.8167 -17.6011 GPRESSAVG: 258000 -56.0781 -14.9088 2.50852 11.4093 76.5857 53.9117 14.8511 18.1807 -17.6851 TIMING: 258000 CPU: 8365.03, 0.0324457/step Wall: 8365.03, 0.0324457/step, 3.27612 hours remaining, 178.539062 MB of memory in use. ENERGY: 258000 243.3503 725.7976 721.1249 42.4549 -153467.1021 13873.7426 46.2413 0.0000 24151.4885 -113662.9021 297.2335 -137814.3906 -113607.1485 297.1737 -26.3030 8.8391 399653.4110 1.0187 0.9409 PRESSURE: 258400 -293.248 92.7512 -232.75 64.7351 -127.966 -67.356 -243.354 -59.5958 -210.955 GPRESSURE: 258400 -281.049 142.598 -209.154 26.9837 -83.0117 -110.704 -325.039 14.7521 -165.796 PRESSAVG: 258400 -31.3346 37.5953 22.4055 58.7342 -2.78068 -20.6053 23.3489 1.94879 22.86 GPRESSAVG: 258400 -31.3507 37.8569 21.6934 57.1667 -2.75842 -20.0642 24.3899 1.10845 23.0472 TIMING: 258400 CPU: 8378, 0.03244/step Wall: 8378, 0.03244/step, 3.27194 hours remaining, 178.539062 MB of memory in use. ENERGY: 258400 243.6474 684.3774 715.8226 47.5966 -153230.2298 13689.6118 48.7957 0.0000 24148.1418 -113652.2364 297.1923 -137800.3782 -113603.1490 296.9841 -210.7232 -176.6187 399833.5847 -3.7518 -3.6873 PRESSURE: 258800 25.4364 74.6601 106.715 101.749 -268.889 -52.0857 93.8939 -119.947 -243.32 GPRESSURE: 258800 17.7862 32.455 17.7469 148.681 -184.553 -7.24665 147.96 -160.379 -234.638 PRESSAVG: 258800 49.5736 -5.71542 -11.0315 32.5969 -13.7753 -11.6192 -13.9738 -17.0943 -32.225 GPRESSAVG: 258800 49.075 -5.01627 -10.9502 33.7301 -13.1109 -11.4793 -14.9442 -16.091 -32.2745 TIMING: 258800 CPU: 8390.98, 0.0324377/step Wall: 8390.98, 0.0324377/step, 3.2681 hours remaining, 178.539062 MB of memory in use. ENERGY: 258800 235.4952 709.5849 703.2275 43.7215 -153412.0087 13646.7181 41.8953 0.0000 24264.5642 -113766.8019 298.6252 -138031.3661 -113706.7336 297.4079 -162.2577 -133.8016 397927.3134 1.1911 1.2299 PRESSURE: 259200 -186.814 -153.186 -58.0144 -65.0443 83.2031 208.009 -29.9569 170.736 -110.654 GPRESSURE: 259200 -185.755 -42.3659 -59.5942 -100.564 116.919 149.257 -78.4343 239.878 -30.9897 PRESSAVG: 259200 -4.00918 -3.39499 49.5821 -2.53153 -2.42998 48.6603 47.2242 24.9111 10.2164 GPRESSAVG: 259200 -4.39653 -4.56009 49.0366 -3.20345 -2.53552 47.8083 48.1706 24.6159 10.9178 TIMING: 259200 CPU: 8403.94, 0.0324185/step Wall: 8403.94, 0.0324185/step, 3.26256 hours remaining, 178.539062 MB of memory in use. ENERGY: 259200 235.7969 716.2715 714.4211 35.3927 -153585.9368 13784.4622 44.8116 0.0000 24324.8620 -113729.9187 299.3672 -138054.7807 -113676.6604 297.6438 -71.4218 -33.2753 397692.6902 1.2591 1.3286 PRESSURE: 259600 -178.837 -63.4266 30.4684 -40.4677 -21.9663 94.5082 77.5371 109.101 94.0787 GPRESSURE: 259600 -160.505 -187.479 -7.24973 -4.66445 26.5561 62.1175 71.3048 90.5868 124.98 PRESSAVG: 259600 44.1625 30.705 -10.3617 20.6908 19.2991 3.536 -12.1906 15.1746 -55.5061 GPRESSAVG: 259600 44.8376 29.3589 -9.72929 22.364 19.5296 3.61941 -12.7623 15.2864 -56.6937 TIMING: 259600 CPU: 8417.24, 0.0332351/step Wall: 8417.24, 0.0332351/step, 3.34105 hours remaining, 178.539062 MB of memory in use. ENERGY: 259600 206.4738 754.5207 709.9680 40.5175 -153282.1806 13688.5210 41.1191 0.0000 24089.3350 -113751.7256 296.4686 -137841.0605 -113701.5094 297.6914 -35.5749 -2.9896 398224.8823 2.6518 2.5579 LDB: ============= START OF LOAD BALANCING ============== 8450.59 LDB: ============== END OF LOAD BALANCING =============== 8450.59 LDB: =============== DONE WITH MIGRATION ================ 8450.59 LDB: ============= START OF LOAD BALANCING ============== 8452.28 LDB: ============== END OF LOAD BALANCING =============== 8452.28 LDB: =============== DONE WITH MIGRATION ================ 8452.28 PRESSURE: 260000 -267.213 51.3545 -85.2992 41.418 -73.5643 20.0384 -106.548 -7.29441 -60.9475 GPRESSURE: 260000 -200.616 143.752 -116.996 1.64075 -36.1529 35.7259 -72.5721 -62.6851 -65.1959 PRESSAVG: 260000 25.1741 37.5606 -25.7905 55.7717 43.148 65.0114 -15.0478 24.7461 -48.0349 GPRESSAVG: 260000 26.1395 38.745 -26.1556 54.2687 42.0868 65.0762 -13.9046 24.9314 -47.8065 TIMING: 260000 CPU: 8430.8, 0.0338968/step Wall: 8430.8, 0.0338968/step, 3.40381 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 226.3204 683.3861 723.7688 36.1325 -153263.3477 13716.9501 40.4836 0.0000 23973.5630 -113862.7431 295.0438 -137836.3061 -113804.4806 297.1551 -133.9083 -100.6549 398799.2031 6.7624 6.8066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 260400 -187.881 -15.8057 82.4818 68.0681 -14.1601 -44.9063 62.151 -59.2435 166.509 GPRESSURE: 260400 -83.9835 -91.3305 56.3596 78.3798 8.8208 -81.2865 20.0252 -60.4682 155.229 PRESSAVG: 260400 -51.3592 10.5498 38.6721 -31.3323 42.6849 -4.45741 55.9793 12.1441 25.1795 GPRESSAVG: 260400 -52.5662 10.3545 37.8118 -31.6018 42.854 -4.18336 56.4474 10.8741 26.0302 TIMING: 260400 CPU: 8443.92, 0.0327957/step Wall: 8443.92, 0.0327957/step, 3.2896 hours remaining, 178.539062 MB of memory in use. ENERGY: 260400 241.7527 734.6047 707.9510 38.9756 -153408.2521 13769.5987 49.4662 0.0000 24106.2686 -113759.6347 296.6770 -137865.9033 -113709.9477 296.7712 -11.8440 26.6889 397859.4974 5.5017 5.4394 PRESSURE: 260800 165.284 140.697 105.577 45.0986 87.6855 -22.8527 71.9823 -12.5118 -5.05377 GPRESSURE: 260800 146.506 78.2097 124.963 97.328 145.694 -4.50636 38.4569 -34.2461 60.1276 PRESSAVG: 260800 43.9034 -18.7797 0.472617 -69.45 -30.5812 -4.13605 -27.5776 2.38242 0.171299 GPRESSAVG: 260800 44.3711 -19.0826 1.39561 -68.9685 -30.6399 -3.99081 -29.1771 2.57523 -0.572818 TIMING: 260800 CPU: 8456.89, 0.0324394/step Wall: 8456.89, 0.0324394/step, 3.25025 hours remaining, 178.539062 MB of memory in use. ENERGY: 260800 244.8607 735.9417 719.8665 42.3032 -153468.9154 13894.9178 45.5552 0.0000 24147.4603 -113638.0100 297.1840 -137785.4703 -113581.4758 297.2143 82.6386 117.4424 397486.6447 4.4978 4.3861 PRESSURE: 261200 368.319 95.0637 124.609 26.6877 227.823 -33.9688 143.727 0.952649 259.334 GPRESSURE: 261200 427.296 -13.544 134.579 56.3216 242.618 3.14447 68.9115 15.1367 290.093 PRESSAVG: 261200 47.4925 90.5546 55.9816 51.8035 48.5385 -48.2454 48.3105 -60.8646 -56.4995 GPRESSAVG: 261200 46.8128 90.6249 57.1488 52.8957 48.3493 -48.1831 47.6159 -59.3908 -56.2662 TIMING: 261200 CPU: 8469.87, 0.0324398/step Wall: 8469.87, 0.0324398/step, 3.24668 hours remaining, 178.539062 MB of memory in use. ENERGY: 261200 223.6130 703.8060 723.6081 36.8469 -153819.3150 14162.9977 45.7800 0.0000 24147.5318 -113775.1315 297.1848 -137922.6633 -113720.7351 297.9938 285.1587 320.0024 396885.8695 13.1772 12.9653 PRESSURE: 261600 -129.82 -40.0519 -67.6728 -15.244 -126.704 -193.108 -45.7084 -193.535 191.428 GPRESSURE: 261600 -104.756 -2.40824 -108.19 -52.4035 -75.9189 -195.744 17.5321 -224.25 215.307 PRESSAVG: 261600 8.99737 -6.64384 4.76606 -27.6122 49.4875 -47.1554 -31.5097 -16.6226 -21.5388 GPRESSAVG: 261600 8.32806 -6.05961 4.67858 -28.94 49.7105 -45.8565 -30.8408 -18.4049 -21.1966 TIMING: 261600 CPU: 8482.85, 0.0324555/step Wall: 8482.85, 0.0324555/step, 3.24465 hours remaining, 178.539062 MB of memory in use. ENERGY: 261600 244.3725 694.6923 725.4231 40.4502 -153211.3962 13695.4710 49.0326 0.0000 24123.8604 -113638.0942 296.8935 -137761.9546 -113586.7953 297.6536 -21.6988 11.5442 398676.8036 12.3153 12.2807 LDB: ============= START OF LOAD BALANCING ============== 8515.77 LDB: ============== END OF LOAD BALANCING =============== 8515.77 LDB: =============== DONE WITH MIGRATION ================ 8515.77 LDB: ============= START OF LOAD BALANCING ============== 8517.4 LDB: ============== END OF LOAD BALANCING =============== 8517.4 LDB: =============== DONE WITH MIGRATION ================ 8517.4 PRESSURE: 262000 -229.064 226.055 -35.6696 247.217 94.1196 4.23498 -0.696605 16.2631 -346.628 GPRESSURE: 262000 -207.035 220.258 -96.6486 318.735 163.393 52.2058 -2.06687 6.51083 -321.333 PRESSAVG: 262000 -5.49042 -17.4361 20.0771 -20.5392 45.6088 -49.6584 0.209011 -60.7029 -21.129 GPRESSAVG: 262000 -5.09095 -15.8959 18.7878 -20.8295 45.6047 -50.8366 0.200252 -59.9364 -21.8445 TIMING: 262000 CPU: 8495.84, 0.0324773/step Wall: 8495.84, 0.0324773/step, 3.24322 hours remaining, 178.539062 MB of memory in use. ENERGY: 262000 230.6100 694.7068 713.0527 39.2944 -153360.4339 13638.7827 40.6914 0.0000 24534.8888 -113468.4070 301.9521 -138003.2958 -113405.7315 298.2645 -160.5243 -121.6583 397154.2058 6.3298 6.2231 PRESSURE: 262400 -175.155 -24.9438 19.9218 -22.2591 80.8425 -163.458 -7.08493 -206.369 -127.591 GPRESSURE: 262400 -129.829 -95.1437 -20.5161 100.09 123.857 -142.083 40.6011 -185.069 -94.079 PRESSAVG: 262400 -36.0621 -86.8847 10.9287 -81.5268 45.539 -18.5629 16.3869 -17.6582 0.75585 GPRESSAVG: 262400 -35.6715 -88.2793 10.7739 -80.9948 45.1341 -19.1072 16.5603 -17.5879 0.7706 TIMING: 262400 CPU: 8508.82, 0.032456/step Wall: 8508.82, 0.032456/step, 3.23748 hours remaining, 178.539062 MB of memory in use. ENERGY: 262400 228.6195 724.9534 715.6952 31.3012 -152775.7420 13484.3206 47.9986 0.0000 24088.6898 -113454.1636 296.4607 -137542.8534 -113392.4556 298.5485 -73.9680 -33.3501 396515.3548 3.4109 3.4111 PRESSURE: 262800 57.7371 149.02 194.974 168.153 107.663 -125.468 214.946 -85.3686 -81.6644 GPRESSURE: 262800 57.6104 219.149 118.845 112.622 160.311 -144.567 216.277 -104.184 -43.8216 PRESSAVG: 262800 15.0264 -14.6888 56.4678 -16.0757 32.9146 -32.4397 73.1501 -13.9228 -42.1926 GPRESSAVG: 262800 14.3149 -14.6787 56.135 -16.8556 33.6912 -31.7917 74.5262 -13.5376 -42.2675 TIMING: 262800 CPU: 8521.81, 0.0324622/step Wall: 8521.81, 0.0324622/step, 3.2345 hours remaining, 178.539062 MB of memory in use. ENERGY: 262800 265.3538 690.9837 730.1208 37.5208 -153169.0762 13860.4510 43.4881 0.0000 24295.6307 -113245.5272 299.0075 -137541.1579 -113185.6164 298.9732 27.9118 58.0333 398780.1741 1.9161 1.9129 PRESSURE: 263200 192.928 27.0035 -32.2915 32.63 122.511 18.0064 -72.4244 -14.9352 -68.1144 GPRESSURE: 263200 202.608 -140.877 7.80626 71.5361 173.124 50.352 -116.275 -6.05099 -19.6495 PRESSAVG: 263200 -7.02522 -26.5792 10.2462 -13.2553 64.5069 -0.0267217 14.6791 6.26771 -48.5665 GPRESSAVG: 263200 -6.21266 -26.7446 9.81742 -12.2584 64.298 0.238674 14.6406 6.16781 -48.9667 TIMING: 263200 CPU: 8534.79, 0.0324524/step Wall: 8534.79, 0.0324524/step, 3.22991 hours remaining, 178.539062 MB of memory in use. ENERGY: 263200 230.5938 680.9241 717.9091 36.9157 -153318.3747 13912.1290 43.9573 0.0000 24322.6735 -113373.2721 299.3403 -137695.9456 -113316.2296 298.8594 82.4417 118.6941 398308.7921 2.9717 3.0396 PRESSURE: 263600 4.92926 -162.274 18.9542 -81.2819 -51.9396 163.406 34.4404 200.284 100.758 GPRESSURE: 263600 -19.5314 -120.938 8.27098 -79.1285 26.0978 88.8499 41.8741 226.874 147.977 PRESSAVG: 263600 49.8068 11.5322 9.30113 -10.4339 -15.6573 -33.199 28.0223 -20.7421 -30.1647 GPRESSAVG: 263600 49.6352 12.0005 11.0761 -10.0151 -15.7892 -32.9715 27.2273 -20.4846 -30.3043 TIMING: 263600 CPU: 8547.77, 0.0324599/step Wall: 8547.77, 0.0324599/step, 3.22705 hours remaining, 178.539062 MB of memory in use. ENERGY: 263600 245.0053 704.4681 706.0380 41.9192 -153278.9769 13813.7302 43.0581 0.0000 24301.0411 -113423.7168 299.0741 -137724.7579 -113361.7912 298.5557 17.9158 51.5146 398783.0147 1.3283 1.1806 LDB: ============= START OF LOAD BALANCING ============== 8580.68 LDB: ============== END OF LOAD BALANCING =============== 8580.68 LDB: =============== DONE WITH MIGRATION ================ 8580.69 LDB: ============= START OF LOAD BALANCING ============== 8582.31 LDB: ============== END OF LOAD BALANCING =============== 8582.31 LDB: =============== DONE WITH MIGRATION ================ 8582.31 PRESSURE: 264000 -27.1094 -125.238 45.2124 -58.0348 184.179 144.233 -24.8008 129.04 -125.103 GPRESSURE: 264000 -8.33752 -143.023 -19.1007 -90.9246 217.515 192.371 66.1404 114.623 -47.1196 PRESSAVG: 264000 -43.6672 25.9485 12.8302 2.03252 9.33613 23.5101 -2.69215 34.2408 19.6396 GPRESSAVG: 264000 -43.8007 25.4258 13.391 1.42294 9.39434 23.7524 -1.68998 34.4267 19.7091 TIMING: 264000 CPU: 8560.76, 0.0324565/step Wall: 8560.76, 0.0324565/step, 3.22311 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264000 223.2415 681.7410 718.7288 35.1246 -153227.4600 13894.2462 43.5835 0.0000 24251.8674 -113378.9270 298.4689 -137630.7944 -113325.9446 298.3525 10.6556 54.0192 400479.2047 -4.8972 -4.8991 PRESSURE: 264400 -50.5852 138.05 172.033 97.7883 249.74 231.51 176.572 160.864 -53.7465 GPRESSURE: 264400 -49.7613 225.588 119.315 90.7464 289.438 248.156 190.73 145.237 0.975979 PRESSAVG: 264400 -40.8346 -33.3718 6.72394 -60.2578 24.6327 -34.656 17.733 -30.3153 44.8576 GPRESSAVG: 264400 -40.5398 -32.8308 5.65264 -60.9542 24.1743 -34.9458 16.9641 -29.9938 44.4401 TIMING: 264400 CPU: 8573.73, 0.0324436/step Wall: 8573.73, 0.0324436/step, 3.21823 hours remaining, 178.539062 MB of memory in use. ENERGY: 264400 253.8368 665.6824 707.8544 38.4109 -152970.3526 13781.4932 42.8329 0.0000 24245.0895 -113235.1524 298.3855 -137480.2419 -113175.7142 299.1165 48.4696 80.2175 398858.7414 9.5519 9.3582 PRESSURE: 264800 148.247 -243.698 -55.3377 -233.973 -66.6402 -23.5713 6.59737 -33.6768 140.747 GPRESSURE: 264800 162.52 -244.997 -76.5385 -231.665 -21.7002 -105.09 60.9845 -2.59038 182.15 PRESSAVG: 264800 17.3713 14.2738 48.3453 -15.2433 5.53327 21.3234 32.9633 26.6119 -17.4119 GPRESSAVG: 264800 17.5205 13.1606 46.9449 -16.3113 6.08169 20.732 34.6134 26.9143 -18.4758 TIMING: 264800 CPU: 8586.71, 0.0324409/step Wall: 8586.71, 0.0324409/step, 3.21435 hours remaining, 178.539062 MB of memory in use. ENERGY: 264800 243.1952 692.5148 723.8297 38.6091 -153130.5065 13873.0691 45.7381 0.0000 24353.5492 -113160.0013 299.7203 -137513.5505 -113108.5781 299.8369 74.1181 107.6569 398313.6681 1.8309 1.7088 PRESSURE: 265200 28.4825 139.629 110.207 125.08 153.099 4.05825 103.729 -32.8473 -173.595 GPRESSURE: 265200 29.4144 48.1539 -6.90293 189.745 206.45 -60.2923 87.9914 -2.49417 -118.074 PRESSAVG: 265200 -43.5655 -31.6332 19.4761 -31.3028 -31.4765 24.5907 41.2967 42.6972 41.1043 GPRESSAVG: 265200 -43.9071 -31.2678 20.4433 -30.0252 -31.7043 24.6574 40.3577 42.7101 41.5689 TIMING: 265200 CPU: 8599.69, 0.032457/step Wall: 8599.69, 0.032457/step, 3.21234 hours remaining, 178.539062 MB of memory in use. ENERGY: 265200 235.2480 690.0004 703.8468 36.3171 -153005.2590 13838.0661 45.6378 0.0000 24234.8111 -113221.3318 298.2590 -137456.1428 -113161.0475 299.2554 2.6620 39.2636 399325.3689 -11.3126 -11.3475 PRESSURE: 265600 21.3439 -32.8718 -48.3213 -49.7533 51.584 -9.18186 -38.2914 -10.0455 -8.8245 GPRESSURE: 265600 101.139 112.614 -62.566 -82.8429 44.4589 3.65163 91.0417 34.8009 7.48423 PRESSAVG: 265600 -12.054 7.35337 23.3472 -4.19656 5.62696 14.9497 39.3677 1.14456 -2.57461 GPRESSAVG: 265600 -12.3678 7.52362 22.6343 -4.03327 5.37302 14.9607 40.1798 1.52348 -2.34841 TIMING: 265600 CPU: 8612.67, 0.0324531/step Wall: 8612.67, 0.0324531/step, 3.20835 hours remaining, 178.539062 MB of memory in use. ENERGY: 265600 263.4870 675.2943 715.0288 43.1429 -153201.9888 13727.7700 42.6524 0.0000 24524.3476 -113210.2656 301.8223 -137734.6132 -113154.1841 298.7482 21.3678 51.0273 397396.9884 -3.0006 -3.1144 LDB: ============= START OF LOAD BALANCING ============== 8645.58 LDB: ============== END OF LOAD BALANCING =============== 8645.58 LDB: =============== DONE WITH MIGRATION ================ 8645.58 LDB: ============= START OF LOAD BALANCING ============== 8647.21 LDB: ============== END OF LOAD BALANCING =============== 8647.21 LDB: =============== DONE WITH MIGRATION ================ 8647.21 PRESSURE: 266000 200.124 83.0167 -95.024 83.6632 -40.9541 75.8451 -78.905 30.7483 -86.318 GPRESSURE: 266000 259.307 72.2559 -39.0249 85.0746 -27.8046 88.4569 -87.7198 -65.472 -47.6875 PRESSAVG: 266000 6.1955 1.60355 -5.44632 38.0063 32.7734 42.0644 37.8198 55.7091 -31.7341 GPRESSAVG: 266000 6.28961 1.89057 -3.86559 37.3846 32.7882 42.2897 36.2279 54.3058 -31.5986 TIMING: 266000 CPU: 8625.66, 0.0324633/step Wall: 8625.66, 0.0324633/step, 3.20575 hours remaining, 178.539062 MB of memory in use. ENERGY: 266000 221.9402 693.5747 720.3147 40.2949 -152855.6237 13665.1058 47.0555 0.0000 24450.4967 -113016.8412 300.9134 -137467.3379 -112958.3902 299.3463 24.2840 61.2715 398020.8070 2.4116 2.4931 PRESSURE: 266400 -47.2837 -106.09 0.627136 -129.97 -332.867 -145.436 -8.19707 -142.771 127.431 GPRESSURE: 266400 37.5648 -68.4925 -73.8294 -129.481 -278.549 -148.964 -49.7581 -161.085 80.3008 PRESSAVG: 266400 21.8261 18.8859 24.8738 24.2101 -46.9924 -8.25844 17.5409 30.6714 24.1138 GPRESSAVG: 266400 21.881 19.629 24.2261 24.8309 -46.5468 -9.78765 18.8148 31.7931 23.4969 TIMING: 266400 CPU: 8638.64, 0.0324584/step Wall: 8638.64, 0.0324584/step, 3.20166 hours remaining, 178.539062 MB of memory in use. ENERGY: 266400 220.6587 671.5978 719.4198 40.7373 -152940.3015 13619.8331 43.8231 0.0000 24469.9604 -113154.2713 301.1530 -137624.2317 -113097.8892 299.3406 -84.2401 -53.5611 399301.7911 -0.3509 -0.3896 PRESSURE: 266800 -218.695 127.88 26.2002 50.8019 -181.857 211.388 31.0169 165.006 -312.074 GPRESSURE: 266800 -212.974 149.195 -41.4485 173.43 -125.301 132.922 96.4333 201.896 -282.085 PRESSAVG: 266800 -1.90985 -24.2583 37.7514 -46.1918 31.3877 -30.7958 26.3917 -46.3819 -50.4191 GPRESSAVG: 266800 -2.55328 -24.5011 37.9589 -46.5277 32.3641 -29.4853 26.3359 -46.6034 -50.3862 TIMING: 266800 CPU: 8651.62, 0.0324461/step Wall: 8651.62, 0.0324461/step, 3.19685 hours remaining, 178.539062 MB of memory in use. ENERGY: 266800 208.5444 696.9510 711.0298 38.9092 -152824.7542 13432.5103 42.8693 0.0000 24293.4510 -113400.4892 298.9807 -137693.9402 -113341.4030 298.7567 -237.5421 -206.7866 398663.7533 -6.9804 -6.8585 PRESSURE: 267200 123.138 34.2442 85.1671 14.4323 -69.521 -19.8496 98.4987 -16.3452 37.8577 GPRESSURE: 267200 143.631 -11.812 -30.4664 39.9257 -76.5108 -45.8228 177.029 48.7396 120.055 PRESSAVG: 267200 -5.94779 18.8935 5.26561 6.48174 -11.1971 -43.1237 -13.1447 -26.1692 -35.6092 GPRESSAVG: 267200 -5.3913 18.1969 7.21002 5.64821 -12.4531 -43.434 -14.3461 -26.1351 -34.9293 TIMING: 267200 CPU: 8664.6, 0.0324527/step Wall: 8664.6, 0.0324527/step, 3.19389 hours remaining, 178.539062 MB of memory in use. ENERGY: 267200 237.3607 675.1997 720.0804 37.1931 -153314.4954 13927.7326 38.3855 0.0000 24325.7120 -113352.8315 299.3777 -137678.5435 -113291.6583 298.7875 30.4914 62.3916 398683.3874 -17.5847 -17.5912 PRESSURE: 267600 -199.585 68.7613 119.721 -43.7586 -183.975 14.2458 135.561 -48.9529 -288.98 GPRESSURE: 267600 -133.686 92.4679 74.5972 -142.638 -142.536 -18.3168 167.52 -26.2831 -284.508 PRESSAVG: 267600 -18.2124 60.5747 0.18307 48.3444 -38.4963 39.655 21.9885 43.6096 76.4265 GPRESSAVG: 267600 -18.1686 60.9597 -2.23272 48.5155 -38.3724 39.7483 22.5043 42.7454 76.276 TIMING: 267600 CPU: 8677.59, 0.032463/step Wall: 8677.59, 0.032463/step, 3.19129 hours remaining, 178.539062 MB of memory in use. ENERGY: 267600 231.1972 683.8396 714.1362 42.5014 -152958.3096 13557.1897 42.7711 0.0000 24315.4041 -113371.2703 299.2508 -137686.6744 -113314.6755 299.0135 -224.1798 -186.9099 399936.2980 6.5726 6.5783 LDB: ============= START OF LOAD BALANCING ============== 8710.5 LDB: ============== END OF LOAD BALANCING =============== 8710.5 LDB: =============== DONE WITH MIGRATION ================ 8710.5 LDB: ============= START OF LOAD BALANCING ============== 8712.12 LDB: ============== END OF LOAD BALANCING =============== 8712.12 LDB: =============== DONE WITH MIGRATION ================ 8712.13 PRESSURE: 268000 -124.988 -94.1295 -49.7677 -35.2407 -326.895 27.4912 -28.7999 84.1674 -223.81 GPRESSURE: 268000 -125.297 -61.8364 16.8988 -14.8111 -285.416 82.3134 -21.7625 11.5374 -150.607 PRESSAVG: 268000 1.89307 -13.1477 -22.8981 -21.5539 24.3224 56.3726 22.7804 15.8385 -60.6038 GPRESSAVG: 268000 1.58562 -12.7882 -22.8165 -21.6306 24.7751 57.4049 23.6034 15.8722 -61.1392 TIMING: 268000 CPU: 8690.57, 0.0324586/step Wall: 8690.57, 0.0324586/step, 3.18726 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268000 252.3410 654.5705 708.8203 44.4442 -153117.0165 13629.8829 49.9855 0.0000 24334.6791 -113442.2930 299.4881 -137776.9721 -113383.3527 298.6637 -225.2309 -187.1068 398788.4780 -11.4628 -11.5928 PRESSURE: 268400 206.387 106.945 30.0854 142.228 -183.973 -42.6409 -44.0198 -50.0012 -199.906 GPRESSURE: 268400 187.292 -100.034 33.7958 316.419 -158.022 5.2067 -13.2321 -58.7048 -114.868 PRESSAVG: 268400 54.2468 12.7232 56.2073 28.0988 -34.0363 -14.6258 42.8129 -0.203855 -2.48185 GPRESSAVG: 268400 53.5784 12.8112 57.308 28.8915 -34.1845 -15.528 42.099 -0.0160394 -1.73849 TIMING: 268400 CPU: 8703.55, 0.0324486/step Wall: 8703.55, 0.0324486/step, 3.18267 hours remaining, 178.539062 MB of memory in use. ENERGY: 268400 229.1263 683.2182 718.5220 41.8703 -153239.9183 13751.9450 48.6693 0.0000 24238.2657 -113528.3015 298.3015 -137766.5672 -113467.1836 298.0434 -59.1638 -28.5328 398971.6102 5.9095 5.8852 PRESSURE: 268800 -233.836 108.074 40.4022 143.779 62.5499 91.4823 21.2497 0.801217 -193.052 GPRESSURE: 268800 -206.099 103.935 51.5954 76.6699 106.888 108.356 -28.9363 -89.6348 -167.014 PRESSAVG: 268800 -13.2609 18.621 36.444 44.7986 -34.8504 2.13289 29.3529 -16.4976 20.9718 GPRESSAVG: 268800 -13.3325 19.697 34.4766 42.9428 -34.6683 2.41167 29.3927 -16.7693 20.5575 TIMING: 268800 CPU: 8716.54, 0.0324744/step Wall: 8716.54, 0.0324744/step, 3.18159 hours remaining, 178.539062 MB of memory in use. ENERGY: 268800 232.5494 665.5423 720.1869 44.8964 -153427.4374 13892.6110 36.9572 0.0000 24212.6211 -113622.0730 297.9859 -137834.6941 -113563.4074 297.5757 -121.4458 -88.7418 399871.9511 -9.0465 -9.1478 PRESSURE: 269200 -152.897 37.74 -25.9103 45.6661 130.645 -83.7355 -38.2882 -73.6543 -45.6508 GPRESSURE: 269200 -156.744 -38.8579 -24.5948 134.112 223.086 -78.8794 -12.8063 -113.943 -28.0553 PRESSAVG: 269200 24.2852 -37.3112 5.97848 10.1168 65.5356 -21.8904 -8.8321 -21.4062 -59.3179 GPRESSAVG: 269200 24.9299 -38.6246 6.44398 11.7749 65.2987 -21.6144 -9.40239 -20.6526 -59.4834 TIMING: 269200 CPU: 8729.52, 0.0324527/step Wall: 8729.52, 0.0324527/step, 3.17585 hours remaining, 178.539062 MB of memory in use. ENERGY: 269200 252.9977 672.2967 713.9294 39.9909 -153265.1769 13703.2243 43.3975 0.0000 24300.6492 -113538.6911 299.0693 -137839.3403 -113478.2241 297.1976 -22.6344 12.7621 397890.4672 10.1677 10.2484 PRESSURE: 269600 -119.678 -220.315 117.614 -195.482 -540.952 258.56 85.8951 147.699 107.402 GPRESSURE: 269600 -110.179 -139.645 156.112 -272.426 -519.771 152.323 99.5599 222.381 154.228 PRESSAVG: 269600 38.6387 -1.16827 -65.656 -18.5767 -35.1241 37.7938 -47.8786 36.9135 1.08717 GPRESSAVG: 269600 38.0196 -0.270656 -64.8521 -19.7424 -34.9052 37.8421 -47.2837 37.0586 1.34763 TIMING: 269600 CPU: 8742.5, 0.0324523/step Wall: 8742.5, 0.0324523/step, 3.17222 hours remaining, 178.539062 MB of memory in use. ENERGY: 269600 226.2206 705.8833 717.5912 37.4698 -152938.9151 13553.9968 49.8148 0.0000 24099.7117 -113548.2269 296.5963 -137647.9385 -113489.5022 297.7295 -184.4095 -158.5737 400456.6882 1.5339 1.4873 LDB: ============= START OF LOAD BALANCING ============== 8775.42 LDB: ============== END OF LOAD BALANCING =============== 8775.42 LDB: =============== DONE WITH MIGRATION ================ 8775.42 LDB: ============= START OF LOAD BALANCING ============== 8777.04 LDB: ============== END OF LOAD BALANCING =============== 8777.04 LDB: =============== DONE WITH MIGRATION ================ 8777.04 PRESSURE: 270000 -15.0123 16.9138 19.8153 132.533 -239.798 -82.4839 -21.5305 -151.932 -49.9116 GPRESSURE: 270000 21.3218 26.8959 29.4256 170.753 -214.446 -114.315 -39.8482 -48.8624 -8.40085 PRESSAVG: 270000 39.701 -27.8115 31.1408 -22.1763 -21.7964 -68.1315 44.503 -49.2525 -22.0312 GPRESSAVG: 270000 39.9181 -28.904 31.6874 -22.6007 -22.0786 -68.4865 43.1223 -48.9437 -22.0507 TIMING: 270000 CPU: 8755.49, 0.0324765/step Wall: 8755.49, 0.0324765/step, 3.17097 hours remaining, 178.539062 MB of memory in use. ENERGY: 270000 239.5483 707.5845 706.3307 44.6618 -153115.6679 13671.8748 47.8027 0.0000 24181.1987 -113516.6664 297.5992 -137697.8651 -113461.6555 297.1137 -101.5740 -67.1749 398353.4731 -1.3755 -1.4037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 270400 -249.265 35.2606 -73.7392 13.3295 -20.7364 -62.1427 -1.23252 -30.801 -24.2162 GPRESSURE: 270400 -263.529 34.8261 -88.7683 99.6857 56.3873 -11.7155 99.5197 -41.0252 4.69102 PRESSAVG: 270400 -35.7337 25.1459 -44.4161 67.4773 17.2152 12.6151 -26.0139 6.20975 32.7347 GPRESSAVG: 270400 -35.7621 24.3437 -44.2215 68.9384 17.3815 11.8344 -25.1962 5.51854 32.6208 TIMING: 270400 CPU: 8768.58, 0.0327123/step Wall: 8768.58, 0.0327123/step, 3.19036 hours remaining, 178.539062 MB of memory in use. ENERGY: 270400 255.9980 688.3915 716.4982 36.9769 -153209.7849 13675.8024 45.4989 0.0000 24272.7264 -113517.8927 298.7256 -137790.6191 -113451.8742 297.7802 -98.0724 -67.4835 398541.9921 4.7387 4.7467 PRESSURE: 270800 -31.7508 184.479 -40.265 214.531 181.207 79.1268 11.1921 24.277 134.82 GPRESSURE: 270800 -11.073 155.292 -75.3421 162.709 156.149 97.1233 -30.9593 45.484 236.428 PRESSAVG: 270800 -69.1443 37.0052 26.1577 48.9022 30.4531 56.8641 27.0381 -3.35107 12.2367 GPRESSAVG: 270800 -69.5148 38.4197 25.6643 47.4699 30.4221 57.1095 27.4994 -2.99405 12.4456 TIMING: 270800 CPU: 8781.55, 0.0324326/step Wall: 8781.55, 0.0324326/step, 3.15948 hours remaining, 178.539062 MB of memory in use. ENERGY: 270800 230.6954 705.1373 718.3252 37.4881 -153285.3147 13880.6176 41.9790 0.0000 24264.2589 -113406.8132 298.6214 -137671.0720 -113345.9737 297.9229 94.7587 127.1680 398949.6484 -8.8182 -8.8824 PRESSURE: 271200 206.332 -86.9606 -83.296 -61.6015 -134.259 -3.30406 -109.303 -56.3556 47.6424 GPRESSURE: 271200 209.931 -153.257 -96.0607 5.27672 -123.407 23.6493 -48.7397 -78.4174 141.872 PRESSAVG: 271200 57.6278 -31.8458 49.5306 -15.7878 -50.8624 32.0248 72.0238 45.2428 10.8699 GPRESSAVG: 271200 57.5172 -32.7483 49.0047 -14.4491 -50.6116 31.9433 72.6694 45.2979 10.918 TIMING: 271200 CPU: 8794.53, 0.0324539/step Wall: 8794.53, 0.0324539/step, 3.15795 hours remaining, 178.539062 MB of memory in use. ENERGY: 271200 220.1926 683.6313 710.9732 43.1341 -153349.0988 13925.6114 46.1623 0.0000 24362.4408 -113356.9532 299.8297 -137719.3940 -113299.7921 298.4297 39.9052 76.1320 398570.1965 5.8784 5.9412 PRESSURE: 271600 -179.335 -81.2174 -78.1248 -86.4815 -347.073 344.983 -19.4225 396.04 -320.518 GPRESSURE: 271600 -150.625 -23.5245 -54.8406 -110.158 -306.114 375.454 -101.118 279.289 -280.155 PRESSAVG: 271600 10.9112 -31.9902 68.6973 -60.8931 -27.8723 32.912 49.7176 21.3674 34.6503 GPRESSAVG: 271600 11.1985 -30.6951 69.0986 -63.0924 -27.5654 33.0091 49.2964 21.6154 34.2812 TIMING: 271600 CPU: 8807.49, 0.0324075/step Wall: 8807.49, 0.0324075/step, 3.14983 hours remaining, 178.539062 MB of memory in use. ENERGY: 271600 231.5873 673.9438 713.3213 39.3596 -152715.4856 13565.6530 44.1765 0.0000 24219.7084 -113227.7358 298.0731 -137447.4441 -113166.2709 298.2349 -282.3085 -245.6313 400674.6301 5.8964 5.9714 LDB: ============= START OF LOAD BALANCING ============== 8840.39 LDB: ============== END OF LOAD BALANCING =============== 8840.39 LDB: =============== DONE WITH MIGRATION ================ 8840.39 LDB: ============= START OF LOAD BALANCING ============== 8842.02 LDB: ============== END OF LOAD BALANCING =============== 8842.02 LDB: =============== DONE WITH MIGRATION ================ 8842.02 PRESSURE: 272000 -227.273 164.26 -98.2916 141.931 -351.534 -71.8642 -116.248 -100.894 1.16631 GPRESSURE: 272000 -225.606 120.618 -80.4616 104.916 -247.252 95.357 -19.0673 -213.041 2.47343 PRESSAVG: 272000 -24.8002 -0.334917 21.3341 34.3022 -11.8511 76.487 12.0553 66.3039 35.0879 GPRESSAVG: 272000 -25.6562 -0.845695 21.8061 34.6745 -12.6034 76.4566 12.3385 65.5328 36.6037 TIMING: 272000 CPU: 8820.46, 0.0324178/step Wall: 8820.46, 0.0324178/step, 3.14723 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272000 245.2478 666.1141 707.6434 37.8857 -152587.4801 13494.2028 50.2391 0.0000 24237.1438 -113149.0033 298.2877 -137386.1472 -113094.7782 298.7006 -192.5466 -156.7948 399870.3724 -0.5211 -0.5519 PRESSURE: 272400 386.659 -78.5853 -15.6948 9.0367 -408.495 -93.9662 -18.9793 -151.381 -48.2608 GPRESSURE: 272400 405.977 -93.9813 -24.8518 -84.9236 -324.121 -184.044 -12.5322 -46.427 -27.7989 PRESSAVG: 272400 16.3832 30.2011 36.5604 13.5687 3.45281 35.2157 29.9737 11.8038 -2.33473 GPRESSAVG: 272400 16.7349 31.2755 35.3452 13.7557 4.07793 35.1404 29.8068 11.679 -3.50577 TIMING: 272400 CPU: 8833.43, 0.0324187/step Wall: 8833.43, 0.0324187/step, 3.14371 hours remaining, 178.539062 MB of memory in use. ENERGY: 272400 226.8799 702.0825 712.9551 47.6626 -152833.1564 13635.7423 47.7247 0.0000 24346.4734 -113113.6359 299.6332 -137460.1093 -113058.8155 299.3748 -23.3655 18.0190 396861.6701 5.8338 5.7690 PRESSURE: 272800 -282.222 -176.837 13.5871 -156.895 -338.37 153.019 15.2249 171.655 -336.025 GPRESSURE: 272800 -212.16 -260.647 138.158 -74.2046 -306.971 224.775 10.8702 109.283 -339.004 PRESSAVG: 272800 -39.2086 16.0185 -15.7959 33.7383 38.0113 18.6567 8.5804 -9.16502 15.9991 GPRESSAVG: 272800 -39.1213 15.5129 -15.107 33.9327 38.179 17.871 9.43632 -8.17456 15.5594 TIMING: 272800 CPU: 8846.41, 0.0324416/step Wall: 8846.41, 0.0324416/step, 3.14233 hours remaining, 178.539062 MB of memory in use. ENERGY: 272800 239.7152 678.6225 714.0212 36.6544 -152258.1297 13207.9932 41.9929 0.0000 24159.3721 -113179.7582 297.3306 -137339.1303 -113120.7958 298.7684 -318.8725 -286.0448 398858.4226 4.9339 4.8724 PRESSURE: 273200 -55.269 15.3067 -236.125 12.1858 -145.046 223.767 -167.571 144.927 -217.613 GPRESSURE: 273200 -34.6061 19.8763 -241.063 -8.41485 -118.566 258.328 -147.461 74.3525 -159.508 PRESSAVG: 273200 -8.00621 -5.84289 10.16 -13.1303 22.4365 -34.7188 -5.60595 -31.3346 -9.04629 GPRESSAVG: 273200 -7.66172 -5.2545 10.3959 -12.7903 22.0176 -34.5406 -6.81911 -30.9458 -8.50615 TIMING: 273200 CPU: 8859.38, 0.0324401/step Wall: 8859.38, 0.0324401/step, 3.13858 hours remaining, 178.539062 MB of memory in use. ENERGY: 273200 215.2661 703.8433 714.7946 44.6169 -153008.2050 13631.7293 36.2991 0.0000 24355.0516 -113306.6042 299.7388 -137661.6558 -113247.3772 298.9659 -139.3094 -104.2265 398474.9577 1.7947 1.9499 PRESSURE: 273600 77.3519 -62.983 -109.624 -34.5031 252.059 60.3327 -140.458 58.41 -210.671 GPRESSURE: 273600 147.093 -82.5416 -111.957 -100.471 198.16 23.1561 -75.7621 -21.7512 -123.47 PRESSAVG: 273600 -31.8361 25.4286 -26.6023 72.9365 14.5854 21.5433 -25.9555 -11.8843 43.6579 GPRESSAVG: 273600 -32.3615 24.2365 -25.0476 73.4085 14.7447 22.5479 -26.2674 -13.3702 43.69 TIMING: 273600 CPU: 8872.36, 0.0324522/step Wall: 8872.36, 0.0324522/step, 3.13614 hours remaining, 178.539062 MB of memory in use. ENERGY: 273600 241.9446 688.2095 723.7570 45.1616 -153345.3209 13858.5056 52.2428 0.0000 24343.3835 -113392.1163 299.5952 -137735.4998 -113330.2803 299.6550 39.5799 73.9274 398210.8444 8.8024 8.6911 LDB: ============= START OF LOAD BALANCING ============== 8905.27 LDB: ============== END OF LOAD BALANCING =============== 8905.27 LDB: =============== DONE WITH MIGRATION ================ 8905.27 LDB: ============= START OF LOAD BALANCING ============== 8906.9 LDB: ============== END OF LOAD BALANCING =============== 8906.9 LDB: =============== DONE WITH MIGRATION ================ 8906.9 PRESSURE: 274000 -196.155 77.5854 4.32093 57.7194 -57.3124 -107.885 -62.4179 -68.1875 31.5535 GPRESSURE: 274000 -94.8294 62.3809 -23.1758 73.7818 -62.6061 -76.1148 -37.5565 -155.82 46.174 PRESSAVG: 274000 -17.4775 -49.708 -17.428 -46.0958 48.0326 4.66044 -35.7016 -11.8834 -18.4074 GPRESSAVG: 274000 -16.7122 -48.7712 -18.7042 -46.4696 47.482 2.63609 -35.6419 -10.8886 -18.3972 TIMING: 274000 CPU: 8885.34, 0.0324485/step Wall: 8885.34, 0.0324485/step, 3.13218 hours remaining, 178.539062 MB of memory in use. ENERGY: 274000 236.1378 674.4577 720.8950 46.0739 -153382.9608 13735.9674 47.4592 0.0000 24394.9433 -113527.0265 300.2297 -137921.9698 -113467.4063 297.7838 -73.9714 -37.0871 399258.0874 4.0492 4.1242 PRESSURE: 274400 168.611 293.567 -115.996 269.1 138.648 9.52437 -133.453 -80.5939 89.8137 GPRESSURE: 274400 248.402 248.04 -165.287 248.468 108.258 16.4118 -134.784 -165.308 146.507 PRESSAVG: 274400 34.9244 13.2523 -0.217121 -6.68513 -55.8587 14.11 1.43774 50.5845 -7.80961 GPRESSAVG: 274400 34.5514 12.9162 0.0616417 -7.09133 -55.3025 14.903 0.812281 50.5229 -7.88208 TIMING: 274400 CPU: 8898.32, 0.0324475/step Wall: 8898.32, 0.0324475/step, 3.12848 hours remaining, 178.539062 MB of memory in use. ENERGY: 274400 238.4034 724.2201 706.0540 40.3689 -153147.0603 13852.0285 47.1912 0.0000 24277.2442 -113261.5500 298.7812 -137538.7942 -113206.2160 298.2138 132.3576 167.7224 398827.0030 -9.5813 -9.5444 PRESSURE: 274800 -133.669 61.8223 32.8567 74.205 -263.576 -95.4301 32.9191 -133 -207.864 GPRESSURE: 274800 -105.592 77.326 17.8412 131.712 -208.61 67.8667 149.68 -188.311 -190.178 PRESSAVG: 274800 -88.9605 38.1322 -45.0305 46.2125 -1.48705 -47.6746 -52.8914 -48.2442 103.051 GPRESSAVG: 274800 -88.6708 36.6265 -45.0171 47.531 -2.22668 -47.9921 -53.3083 -48.3014 103.445 TIMING: 274800 CPU: 8911.31, 0.0324636/step Wall: 8911.31, 0.0324636/step, 3.12643 hours remaining, 178.539062 MB of memory in use. ENERGY: 274800 220.9679 666.8826 707.6189 39.5803 -152813.1809 13510.4160 33.2179 0.0000 24105.1544 -113529.3429 296.6633 -137634.4973 -113471.5384 297.9936 -201.7030 -168.1266 399333.2656 4.2013 4.1826 PRESSURE: 275200 22.3126 77.9658 -174.474 100.773 -56.3256 191.122 -105.094 220.358 35.5383 GPRESSURE: 275200 -45.3801 66.3603 -212.189 140.41 3.54904 110.278 -75.801 178.425 132.82 PRESSAVG: 275200 -20.8739 34.7279 -6.56195 1.92736 43.0684 91.5589 -34.2954 49.8983 -40.1276 GPRESSAVG: 275200 -21.7842 35.3472 -7.77403 1.06828 43.967 91.7238 -32.3781 49.972 -40.5203 TIMING: 275200 CPU: 8924.28, 0.0324432/step Wall: 8924.28, 0.0324432/step, 3.12085 hours remaining, 178.539062 MB of memory in use. ENERGY: 275200 236.1443 647.7720 709.6278 38.0899 -153366.3276 13779.0953 44.7191 0.0000 24379.7812 -113531.0980 300.0431 -137910.8792 -113472.2323 297.1652 0.5084 30.3298 398533.0950 -5.9777 -6.1125 PRESSURE: 275600 104.604 20.9889 28.6298 26.065 -1.76231 -95.6572 69.365 -101.118 86.3741 GPRESSURE: 275600 184.255 28.6066 -16.8707 -30.6881 -1.4882 -129.775 30.1773 -168.264 96.1312 PRESSAVG: 275600 -44.9205 24.5738 -4.38382 68.4761 27.0915 39.242 16.4215 -25.3216 25.3437 GPRESSAVG: 275600 -44.5551 24.2068 -3.64283 67.2791 25.777 39.7109 15.4859 -26.342 26.2585 TIMING: 275600 CPU: 8937.26, 0.0324464/step Wall: 8937.26, 0.0324464/step, 3.11756 hours remaining, 178.539062 MB of memory in use. ENERGY: 275600 221.9842 689.2254 722.7119 46.8688 -152993.6013 13798.5046 47.1361 0.0000 24192.4752 -113274.6950 297.7380 -137467.1702 -113221.3476 297.8385 63.0720 92.9659 398464.3472 2.5049 2.4935 LDB: ============= START OF LOAD BALANCING ============== 8970.17 LDB: ============== END OF LOAD BALANCING =============== 8970.17 LDB: =============== DONE WITH MIGRATION ================ 8970.17 LDB: ============= START OF LOAD BALANCING ============== 8971.8 LDB: ============== END OF LOAD BALANCING =============== 8971.8 LDB: =============== DONE WITH MIGRATION ================ 8971.8 PRESSURE: 276000 34.3585 49.5824 -14.9239 -15.5449 4.71157 -202.09 57.0927 -130.338 102.018 GPRESSURE: 276000 -0.29336 -8.74263 85.4464 16.5781 26.9388 -57.1293 -28.2545 -174.458 215.441 PRESSAVG: 276000 -25.8345 0.347052 14.8656 -49.9795 -9.90352 -18.2774 44.7377 -4.8519 32.0545 GPRESSAVG: 276000 -26.0134 1.26148 16.0341 -49.2618 -9.38358 -18.8249 44.3689 -3.01828 31.9266 TIMING: 276000 CPU: 8950.25, 0.0324587/step Wall: 8950.25, 0.0324587/step, 3.11513 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 276000 234.8897 705.8733 726.2531 36.4676 -153205.0922 13771.8086 45.2100 0.0000 24349.5794 -113335.0106 299.6714 -137684.5899 -113282.1742 298.8519 47.0294 80.6954 398115.3453 -1.2278 -1.1568 PRESSURE: 276400 -53.7832 129.421 -10.2389 125.834 -99.4056 29.6401 -16.0652 34.4468 -132.476 GPRESSURE: 276400 22.6803 236.749 55.2942 3.6527 -59.4933 -4.98633 29.7879 69.942 -144.495 PRESSAVG: 276400 -4.23296 21.2182 62.6105 49.254 18.66 -7.07213 46.951 -25.4698 10.0662 GPRESSAVG: 276400 -3.96574 20.9208 61.1255 49.4979 19.2321 -6.51579 47.4357 -25.9082 8.68514 TIMING: 276400 CPU: 8963.23, 0.03245/step Wall: 8963.23, 0.03245/step, 3.11069 hours remaining, 178.539062 MB of memory in use. ENERGY: 276400 228.1617 707.6455 713.3220 42.4846 -152922.8490 13538.3045 41.9071 0.0000 24336.7889 -113314.2348 299.5140 -137651.0237 -113255.8774 299.4977 -95.2215 -60.4361 399196.8094 8.1644 7.9838 PRESSURE: 276800 -345.992 -107.789 -103.024 -109.513 -118.43 82.8674 -144.376 41.6305 32.9812 GPRESSURE: 276800 -299.065 -5.06626 -138.328 -120.131 -92.9617 73.6838 -92.1638 97.4667 68.65 PRESSAVG: 276800 -58.6372 -28.8512 0.620886 -14.3128 17.3749 -35.5633 6.76521 -11.5179 62.2018 GPRESSAVG: 276800 -58.2848 -28.9666 1.05881 -15.3047 16.654 -35.2137 6.53652 -12.2536 62.7905 TIMING: 276800 CPU: 8976.21, 0.0324529/step Wall: 8976.21, 0.0324529/step, 3.10736 hours remaining, 178.539062 MB of memory in use. ENERGY: 276800 235.1507 668.7815 722.5273 48.5483 -152870.0894 13550.3178 45.8735 0.0000 24446.8708 -113152.0196 300.8688 -137598.8904 -113095.3545 298.7822 -143.8137 -107.7922 398416.8867 6.9798 7.0532 PRESSURE: 277200 -106.418 0.859471 60.664 0.499149 -243.639 48.8564 -28.8349 -3.12426 154.507 GPRESSURE: 277200 -66.3264 7.08349 21.808 -71.1561 -244.321 26.6596 25.5082 37.7466 211.268 PRESSAVG: 277200 -75.5287 -13.9168 18.3101 -19.9636 -34.0895 -21.7723 62.5027 -5.50796 87.5122 GPRESSAVG: 277200 -76.2498 -14.4534 18.1705 -17.7561 -33.557 -22.372 61.6979 -5.74398 87.6493 TIMING: 277200 CPU: 8989.18, 0.0324401/step Wall: 8989.18, 0.0324401/step, 3.10254 hours remaining, 178.539062 MB of memory in use. ENERGY: 277200 222.8214 672.1827 721.3399 36.1776 -152821.6332 13647.6621 41.4855 0.0000 24470.6081 -113009.3558 301.1610 -137479.9639 -112948.6544 299.6135 -65.1830 -33.1263 398931.4558 -7.3687 -7.3858 PRESSURE: 277600 -176.996 0.584143 0.395285 51.8045 -211.881 -86.6483 -16.4844 -136.469 203.506 GPRESSURE: 277600 -94.6893 75.6137 12.3537 51.1343 -146.814 -151.506 57.203 -229.087 155.118 PRESSAVG: 277600 46.4026 8.5939 54.987 9.09384 -52.5461 -32.2732 6.67569 -24.6331 -14.7934 GPRESSAVG: 277600 47.04 8.20078 55.7384 8.90571 -52.4723 -31.4331 7.44047 -24.3493 -15.2311 TIMING: 277600 CPU: 9002.16, 0.0324501/step Wall: 9002.16, 0.0324501/step, 3.09989 hours remaining, 178.539062 MB of memory in use. ENERGY: 277600 241.1292 683.9825 708.2881 41.9313 -152764.8927 13644.4432 38.6205 0.0000 24203.5416 -113202.9562 297.8742 -137406.4979 -113147.6558 299.0355 -61.7901 -28.7948 399923.8777 -6.9790 -6.8878 LDB: ============= START OF LOAD BALANCING ============== 9035.07 LDB: ============== END OF LOAD BALANCING =============== 9035.07 LDB: =============== DONE WITH MIGRATION ================ 9035.07 LDB: ============= START OF LOAD BALANCING ============== 9036.7 LDB: ============== END OF LOAD BALANCING =============== 9036.7 LDB: =============== DONE WITH MIGRATION ================ 9036.7 PRESSURE: 278000 486.773 27.6505 80.877 47.4241 -75.7674 -155.415 58.2319 -133.523 -93.7928 GPRESSURE: 278000 536.327 -20.6783 9.91741 168.94 -60.8824 -179.127 187.874 -16.542 -70.2236 PRESSAVG: 278000 34.4435 -29.8655 33.3945 -11.9605 -21.7954 -27.832 58.8096 -50.2507 -17.1225 GPRESSAVG: 278000 34.286 -28.8667 32.2447 -13.5164 -21.6689 -26.1412 58.5917 -50.1092 -16.9612 TIMING: 278000 CPU: 9015.14, 0.0324543/step Wall: 9015.14, 0.0324543/step, 3.09668 hours remaining, 178.539062 MB of memory in use. ENERGY: 278000 215.4527 667.1466 710.1950 37.2039 -153240.8393 13965.4659 49.2677 0.0000 24249.4420 -113346.6655 298.4390 -137596.1075 -113287.3520 298.6062 105.7375 135.0737 397621.7014 -1.4914 -1.4481 PRESSURE: 278400 47.4881 -145.193 12.0819 -160.153 -264.153 -33.0049 60.7953 18.7151 -32.3392 GPRESSURE: 278400 65.9989 -182.836 88.6048 -107.662 -173.507 -105.299 73.0191 2.77343 -36.4436 PRESSAVG: 278400 2.40878 13.7223 -7.52962 9.50285 -51.1439 -24.9541 -48.4664 -44.6325 37.7478 GPRESSAVG: 278400 2.01914 12.5356 -6.75853 10.8504 -50.7465 -27.7833 -48.889 -44.289 38.0947 TIMING: 278400 CPU: 9028.11, 0.0324173/step Wall: 9028.11, 0.0324173/step, 3.08955 hours remaining, 178.539062 MB of memory in use. ENERGY: 278400 221.5744 692.2783 714.3446 39.1861 -152675.9962 13379.3698 39.3467 0.0000 24271.2346 -113318.6617 298.7073 -137589.8963 -113260.3573 298.9904 -83.0015 -47.9839 397401.7870 -3.6624 -3.5442 PRESSURE: 278800 -323.036 115.677 -31.576 106.644 -126.343 5.6272 -48.3761 -10.872 -260.327 GPRESSURE: 278800 -272.924 -0.812127 46.9203 207.566 -94.9561 -57.2993 -39.2924 -16.2178 -247.455 PRESSAVG: 278800 9.46884 -34.9638 -11.632 -7.17129 -5.47075 -4.91664 2.14013 -37.194 6.50354 GPRESSAVG: 278800 10.2576 -34.3806 -11.2997 -6.56186 -5.96111 -4.15371 1.59177 -36.7069 6.23567 TIMING: 278800 CPU: 9041.07, 0.0324078/step Wall: 9041.07, 0.0324078/step, 3.08504 hours remaining, 178.539062 MB of memory in use. ENERGY: 278800 262.5031 695.6139 706.6645 40.5685 -152593.6417 13340.8185 46.3814 0.0000 24294.3003 -113206.7915 298.9911 -137501.0918 -113151.7742 298.7162 -236.5689 -205.1119 397727.3576 3.5005 3.5107 PRESSURE: 279200 -12.0691 -4.10069 -110.382 19.754 -65.837 -200.117 -94.3102 -225.072 -266.576 GPRESSURE: 279200 4.5651 5.27941 -94.5953 -59.1722 15.9546 -238.322 -182.307 -230.247 -255.801 PRESSAVG: 279200 -17.724 -14.1384 4.59892 -41.1153 20.2329 -13.0399 -11.9473 14.3184 1.23988 GPRESSAVG: 279200 -18.4219 -13.8879 4.11562 -41.6052 20.3016 -13.5198 -11.0152 14.3148 1.35302 TIMING: 279200 CPU: 9054.04, 0.0324154/step Wall: 9054.04, 0.0324154/step, 3.08216 hours remaining, 178.539062 MB of memory in use. ENERGY: 279200 258.1678 715.6432 719.9852 37.2273 -152675.9066 13457.9128 40.7111 0.0000 24326.9221 -113119.3370 299.3926 -137446.2592 -113062.8512 300.1469 -114.8272 -78.4272 397304.7231 1.2496 1.0776 PRESSURE: 279600 -236.373 79.7219 156.512 35.8501 -216.899 248.493 116.811 221.487 -197.351 GPRESSURE: 279600 -195.528 -42.5656 151.645 92.6747 -233.119 255.23 94.5176 258.94 -122.049 PRESSAVG: 279600 5.08021 40.9442 24.628 42.4358 51.7828 -46.217 5.55564 -80.536 -23.3491 GPRESSAVG: 279600 5.7735 40.1267 25.9667 42.3749 51.3432 -46.4185 4.83798 -80.6741 -23.0056 TIMING: 279600 CPU: 9067, 0.0324015/step Wall: 9067, 0.0324015/step, 3.07724 hours remaining, 178.539062 MB of memory in use. ENERGY: 279600 246.4970 703.3827 725.9322 38.4183 -152594.7835 13465.9262 44.2073 0.0000 24346.6585 -113023.7613 299.6355 -137370.4198 -112968.9111 300.0971 -216.8745 -183.5654 398631.6612 11.1713 11.3704 LDB: ============= START OF LOAD BALANCING ============== 9099.9 LDB: ============== END OF LOAD BALANCING =============== 9099.9 LDB: =============== DONE WITH MIGRATION ================ 9099.9 LDB: ============= START OF LOAD BALANCING ============== 9101.53 LDB: ============== END OF LOAD BALANCING =============== 9101.53 LDB: =============== DONE WITH MIGRATION ================ 9101.53 PRESSURE: 280000 415.364 20.2024 -152.633 -9.93922 -32.9028 19.1506 -133.785 70.5211 297.214 GPRESSURE: 280000 412.613 33.9173 -78.4036 97.4339 -26.5431 40.7429 -135.039 66.6123 387.477 PRESSAVG: 280000 -33.0618 -7.5307 -7.03973 9.50372 31.744 10.0109 -3.244 6.16501 -4.65318 GPRESSAVG: 280000 -33.1352 -7.72705 -7.55556 9.2576 32.0676 10.5749 -2.62239 4.9459 -4.849 TIMING: 280000 CPU: 9079.98, 0.0324347/step Wall: 9079.98, 0.0324347/step, 3.07679 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 241.8114 701.0532 723.9865 36.7700 -153193.2307 13921.6813 46.7864 0.0000 24363.4510 -113157.6909 299.8422 -137521.1419 -113099.0286 299.7691 226.5584 257.8492 397679.3838 -1.9903 -1.9722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 280400 -274.616 -16.3948 169.963 63.7189 15.9727 -12.0787 183.139 -11.4204 13.4332 GPRESSURE: 280400 -217.08 -76.1245 63.2845 121.881 53.6278 -63.2012 312.649 95.9215 25.4198 PRESSAVG: 280400 -24.0558 -35.6716 -36.4437 -24.9479 -5.02162 -3.56767 -44.4893 32.0942 6.15208 GPRESSAVG: 280400 -24.5007 -35.8451 -36.4711 -25.6517 -5.20061 -3.90897 -45.7544 33.2488 6.4423 TIMING: 280400 CPU: 9093.1, 0.0328184/step Wall: 9093.1, 0.0328184/step, 3.10954 hours remaining, 178.539062 MB of memory in use. ENERGY: 280400 234.1294 690.0784 726.4501 39.2685 -152907.5094 13803.7669 46.7772 0.0000 24193.6213 -113173.4177 297.7521 -137367.0390 -113111.2075 299.6755 -81.7367 -46.0109 400537.2089 -7.6418 -7.7530 PRESSURE: 280800 -155.927 -114.265 -26.2259 -137.297 -424.98 -161.225 -85.256 -129.361 161.899 GPRESSURE: 280800 -129.927 -76.9313 -51.8827 -156.849 -376.824 -122.708 -48.3127 -87.967 189.839 PRESSAVG: 280800 1.40002 21.135 -34.1841 0.667303 11.1185 -50.2124 -14.173 -61.8813 -10.9468 GPRESSAVG: 280800 1.1805 21.6079 -34.2998 1.19523 10.9718 -50.8624 -13.3237 -62.2029 -10.525 TIMING: 280800 CPU: 9106.06, 0.0323988/step Wall: 9106.06, 0.0323988/step, 3.06618 hours remaining, 178.539062 MB of memory in use. ENERGY: 280800 232.3009 675.6924 719.6598 40.3094 -152817.3933 13654.1061 48.7617 0.0000 24371.5322 -113075.0308 299.9416 -137446.5630 -113022.6320 299.3389 -139.6695 -105.6371 399639.8432 0.5239 0.5424 PRESSURE: 281200 109.382 22.3011 25.6903 -30.4179 -118.786 -37.8469 38.5641 -64.3987 4.09513 GPRESSURE: 281200 141.621 31.8865 -20.8089 -60.4433 -128.588 -85.608 25.5498 -79.9085 64.5211 PRESSAVG: 281200 40.4423 16.1168 -27.1059 1.33365 -30.6426 -11.0294 -38.698 -33.1688 -29.3774 GPRESSAVG: 281200 40.7301 16.4829 -26.5614 0.095262 -30.9976 -9.55996 -39.5221 -33.4617 -29.017 TIMING: 281200 CPU: 9119.03, 0.0324145/step Wall: 9119.03, 0.0324145/step, 3.06407 hours remaining, 178.539062 MB of memory in use. ENERGY: 281200 248.4543 698.3597 730.9359 45.0741 -153107.7435 13745.3316 36.9009 0.0000 24461.8721 -113140.8148 301.0534 -137602.6870 -113077.2085 299.6118 -1.7697 25.8516 397519.8181 -6.5259 -6.4282 PRESSURE: 281600 -248.476 26.7337 -158.529 94.6301 -236.047 -147.13 -108.245 -162.633 -269.463 GPRESSURE: 281600 -195.785 58.6939 -117.418 117.938 -163.827 -175.41 -201.292 -129.146 -275.728 PRESSAVG: 281600 41.227 23.9149 -6.80761 22.0083 -60.5405 92.5505 18.4255 87.5189 40.626 GPRESSAVG: 281600 41.3406 23.1647 -6.94626 22.8869 -60.0322 91.9926 18.1799 87.3883 39.9039 TIMING: 281600 CPU: 9131.99, 0.0324098/step Wall: 9131.99, 0.0324098/step, 3.06003 hours remaining, 178.539062 MB of memory in use. ENERGY: 281600 206.9288 705.9221 714.5503 33.8385 -152724.8355 13317.1249 38.3036 0.0000 24375.5316 -113332.6359 299.9908 -137708.1675 -113270.4047 300.1224 -251.3286 -211.7799 397527.0228 7.1041 7.0708 LDB: ============= START OF LOAD BALANCING ============== 9164.89 LDB: ============== END OF LOAD BALANCING =============== 9164.89 LDB: =============== DONE WITH MIGRATION ================ 9164.89 LDB: ============= START OF LOAD BALANCING ============== 9166.51 LDB: ============== END OF LOAD BALANCING =============== 9166.51 LDB: =============== DONE WITH MIGRATION ================ 9166.51 PRESSURE: 282000 -225.638 -89.8861 166.444 -144.084 211.291 -82.8605 170.098 -44.0655 53.0356 GPRESSURE: 282000 -145.403 -32.7498 56.3147 -101.793 204.351 -48.9743 133.755 -87.1705 85.3508 PRESSAVG: 282000 56.0031 -34.1939 -22.4097 -17.9334 -11.8359 -11.4322 -42.018 -45.3534 -19.2358 GPRESSAVG: 282000 56.584 -34.6463 -22.7792 -17.1963 -11.4732 -11.4802 -40.357 -45.8175 -19.5916 TIMING: 282000 CPU: 9144.95, 0.0324048/step Wall: 9144.95, 0.0324048/step, 3.05595 hours remaining, 178.539062 MB of memory in use. ENERGY: 282000 246.0941 672.9469 721.8240 42.8923 -152913.9067 13803.2086 42.9799 0.0000 24266.5018 -113117.4590 298.6490 -137383.9608 -113063.5283 299.9114 12.8960 48.0997 398387.7711 8.3105 8.5064 PRESSURE: 282400 -234.033 26.1777 155.032 -73.7523 -112.832 -9.79785 161.001 8.94854 -336.624 GPRESSURE: 282400 -194.613 6.78697 170.437 -87.4937 -97.4983 -50.9771 83.9796 70.7361 -279.537 PRESSAVG: 282400 -35.0843 -1.95997 4.57887 -37.6794 24.8611 -6.00313 5.8375 16.811 22.3852 GPRESSAVG: 282400 -35.0095 -2.27846 6.82637 -38.0624 24.5307 -7.10238 4.42236 17.5818 22.7998 TIMING: 282400 CPU: 9157.92, 0.0324226/step Wall: 9157.92, 0.0324226/step, 3.05403 hours remaining, 178.539062 MB of memory in use. ENERGY: 282400 236.3979 660.3242 708.1184 43.4947 -152669.0640 13475.8606 40.2050 0.0000 24460.2419 -113044.4211 301.0334 -137504.6630 -112982.1770 299.9309 -227.8298 -190.5494 399428.4469 4.0540 4.1070 PRESSURE: 282800 -112.519 -13.7938 -46.713 -0.693522 -145.887 121.458 -76.7071 129.976 -108.081 GPRESSURE: 282800 -61.8971 -28.9271 -18.5203 65.6034 -113.314 222.229 -167.035 94.8009 -76.0786 PRESSAVG: 282800 11.4394 -34.9702 -35.1911 -42.6005 -10.7516 -44.1049 3.5484 -46.3942 -0.892178 GPRESSAVG: 282800 10.9707 -34.9973 -36.7067 -42.9458 -10.6535 -42.3352 4.12304 -47.1198 -0.921573 TIMING: 282800 CPU: 9170.89, 0.0324225/step Wall: 9170.89, 0.0324225/step, 3.05042 hours remaining, 178.539062 MB of memory in use. ENERGY: 282800 227.1321 696.6959 724.5559 35.1886 -152834.9336 13511.7512 44.1092 0.0000 24290.5800 -113304.9207 298.9453 -137595.5007 -113243.3749 298.1520 -122.1622 -83.7631 398466.7228 -0.0681 -0.2015 PRESSURE: 283200 71.999 -99.8489 -62.4827 -124.413 214.635 -110.704 -38.8774 -47.8962 121.895 GPRESSURE: 283200 173.315 -100.803 10.0312 -50.4805 181.153 -127.106 -74.4024 -118.411 143.468 PRESSAVG: 283200 -18.076 -33.6076 -22.2411 -84.4656 7.42709 -33.9129 -55.0983 -21.1127 1.71245 GPRESSAVG: 283200 -17.8363 -33.9535 -23.3124 -82.7792 7.2895 -35.846 -54.8873 -20.5737 1.75695 TIMING: 283200 CPU: 9183.86, 0.0324272/step Wall: 9183.86, 0.0324272/step, 3.04726 hours remaining, 178.539062 MB of memory in use. ENERGY: 283200 223.4126 710.1489 708.0017 45.6829 -153110.0963 13837.3617 36.3473 0.0000 24302.8714 -113246.2699 299.0966 -137549.1412 -113192.9051 298.9389 136.1761 165.9787 397260.5736 -2.9788 -2.9300 PRESSURE: 283600 -11.445 -10.5325 88.1364 32.6254 174.233 -141.999 59.6136 -75.5524 -78.0878 GPRESSURE: 283600 30.3556 -59.8507 119.499 94.9704 210.514 -103.178 -4.08634 -10.7871 -65.7374 PRESSAVG: 283600 3.35588 -53.6667 44.9694 -33.7528 -5.36987 2.10104 -4.76071 33.6408 -7.87341 GPRESSAVG: 283600 2.55502 -54.008 45.6353 -34.4041 -4.37222 1.58554 -3.75609 33.4165 -7.8835 TIMING: 283600 CPU: 9196.83, 0.0324276/step Wall: 9196.83, 0.0324276/step, 3.04369 hours remaining, 178.539062 MB of memory in use. ENERGY: 283600 231.8074 716.9113 713.5539 43.7942 -153254.6712 13840.2090 45.4708 0.0000 24229.5701 -113433.3545 298.1945 -137662.9246 -113376.3804 299.2266 28.2334 58.3773 398295.3409 -3.2958 -3.2336 LDB: ============= START OF LOAD BALANCING ============== 9229.74 LDB: ============== END OF LOAD BALANCING =============== 9229.74 LDB: =============== DONE WITH MIGRATION ================ 9229.74 LDB: ============= START OF LOAD BALANCING ============== 9231.36 LDB: ============== END OF LOAD BALANCING =============== 9231.36 LDB: =============== DONE WITH MIGRATION ================ 9231.36 PRESSURE: 284000 -185.156 -44.2457 55.8321 68.3871 -168.88 4.35227 31.6274 -40.1909 -30.0777 GPRESSURE: 284000 -137.985 -109.307 128.506 43.5884 -104.428 -34.5364 82.3907 -17.1577 -44.5537 PRESSAVG: 284000 -30.9565 26.4975 -50.3892 36.2677 34.0452 -5.34382 -46.7032 12.4185 17.733 GPRESSAVG: 284000 -30.4475 27.9885 -51.4977 35.273 33.6501 -4.29071 -46.901 11.7271 18.0132 TIMING: 284000 CPU: 9209.81, 0.0324386/step Wall: 9209.81, 0.0324386/step, 3.04112 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284000 227.2573 673.9315 718.2779 43.4807 -152845.2357 13631.0395 41.7773 0.0000 24180.4215 -113329.0500 297.5896 -137509.4715 -113271.8115 299.3026 -128.0376 -95.6556 398039.1180 6.9406 7.0719 PRESSURE: 284400 95.6315 -64.072 41.5492 -82.6284 -9.67894 -112.473 32.4484 -100.36 228.281 GPRESSURE: 284400 132.406 -19.0201 119.733 -110.414 62.7295 -155.057 25.5026 -125.215 221.768 PRESSAVG: 284400 8.11408 -17.5216 52.1904 -17.4292 15.9713 61.8336 54.552 27.5587 7.08871 GPRESSAVG: 284400 7.53382 -16.8435 52.6372 -17.9287 16.3559 61.4411 53.8122 27.363 6.99622 TIMING: 284400 CPU: 9222.78, 0.0324239/step Wall: 9222.78, 0.0324239/step, 3.03614 hours remaining, 178.539062 MB of memory in use. ENERGY: 284400 214.9523 680.5083 713.8241 37.8687 -152983.6587 13749.4661 41.9432 0.0000 24286.6448 -113258.4512 298.8969 -137545.0960 -113203.3196 299.3236 104.7444 138.9679 396954.3825 10.3914 10.2953 PRESSURE: 284800 -172.413 17.1613 170.886 -38.8005 -11.5544 -110.882 77.2465 -168.069 -153.255 GPRESSURE: 284800 -164.09 -11.0069 115.013 36.8097 15.2112 -181.982 104.459 -147.382 -91.235 PRESSAVG: 284800 48.5515 31.7977 30.8162 7.05391 -23.6912 24.2321 0.161787 19.9613 -24.7869 GPRESSAVG: 284800 49.0331 30.7909 30.796 8.77135 -23.3843 24.6418 -0.43431 20.7332 -25.35 TIMING: 284800 CPU: 9235.75, 0.0324352/step Wall: 9235.75, 0.0324352/step, 3.03359 hours remaining, 178.539062 MB of memory in use. ENERGY: 284800 225.8238 691.7959 717.5734 40.4977 -152717.9372 13579.0252 49.0391 0.0000 24426.4700 -112987.7118 300.6177 -137414.1818 -112928.6589 299.9712 -112.4075 -80.0379 399080.7075 0.0245 0.0996 PRESSURE: 285200 -3.33311 -62.0972 -11.6009 -84.7432 67.9543 -127.756 4.05709 -65.0722 -8.56726 GPRESSURE: 285200 -3.62855 -98.6524 -14.184 -121.382 159.326 -210.511 19.4061 -74.88 10.4814 PRESSAVG: 285200 50.2944 -2.45147 22.9261 -17.9774 -48.801 -69.7606 -9.58105 -52.9641 -39.9187 GPRESSAVG: 285200 49.4787 -3.0933 22.7147 -18.4884 -48.7068 -69.7557 -8.34758 -53.9779 -39.1149 TIMING: 285200 CPU: 9248.73, 0.0324333/step Wall: 9248.73, 0.0324333/step, 3.02981 hours remaining, 178.539062 MB of memory in use. ENERGY: 285200 217.5642 671.1484 708.6014 39.0990 -152921.6125 13760.4566 45.8488 0.0000 24400.5092 -113078.3848 300.2982 -137478.8941 -113025.1489 300.2790 18.6846 55.3931 399287.0283 -12.8084 -12.7810 PRESSURE: 285600 -48.5119 -19.983 -0.466217 4.85195 154.31 168.826 73.5396 117.254 -199.109 GPRESSURE: 285600 9.75968 -150.545 -3.65377 -22.2527 163.581 114.633 162.415 58.7692 -160.492 PRESSAVG: 285600 89.3272 23.7058 -22.7751 2.61288 -18.094 -56.7822 -30.1548 -56.4453 -46.0776 GPRESSAVG: 285600 90.2419 23.2751 -22.4879 2.57404 -17.9733 -56.2101 -31.0899 -57.0401 -47.0402 TIMING: 285600 CPU: 9261.7, 0.0324291/step Wall: 9261.7, 0.0324291/step, 3.02582 hours remaining, 178.539062 MB of memory in use. ENERGY: 285600 234.9512 694.3547 724.1119 38.9729 -152851.7140 13725.5522 46.6477 0.0000 24269.6825 -113117.4408 298.6882 -137387.1234 -113067.6170 299.4069 -31.1037 4.2832 399257.3806 8.3852 8.4095 LDB: ============= START OF LOAD BALANCING ============== 9294.61 LDB: ============== END OF LOAD BALANCING =============== 9294.61 LDB: =============== DONE WITH MIGRATION ================ 9294.61 LDB: ============= START OF LOAD BALANCING ============== 9296.23 LDB: ============== END OF LOAD BALANCING =============== 9296.23 LDB: =============== DONE WITH MIGRATION ================ 9296.23 PRESSURE: 286000 45.4184 245.764 88.4916 159.295 -223.707 8.78984 167.931 39.8314 -208.566 GPRESSURE: 286000 23.0552 192.871 131.04 102.922 -162.431 -33.6561 186.703 14.8404 -137.683 PRESSAVG: 286000 -15.9432 34.7708 -58.3734 7.15916 -6.36241 -26.7146 -34.3781 11.9762 -6.21751 GPRESSAVG: 286000 -16.1901 36.6301 -57.872 6.26761 -6.42721 -26.6524 -33.5639 13.242 -6.23089 TIMING: 286000 CPU: 9274.68, 0.0324454/step Wall: 9274.68, 0.0324454/step, 3.02373 hours remaining, 178.539062 MB of memory in use. ENERGY: 286000 230.1471 697.5532 709.7526 48.0005 -152640.8319 13649.0480 39.5698 0.0000 24395.4628 -112871.2979 300.2361 -137266.7607 -112814.2304 300.1698 -128.9516 -92.3530 400105.2614 -9.5077 -9.6161 PRESSURE: 286400 -184.457 -324.478 31.1893 -283.58 -306.868 -146.247 76.6489 -123.688 31.9458 GPRESSURE: 286400 -207.282 -353.707 78.6714 -259.935 -261.383 -59.0362 30.4842 -119.431 94.2267 PRESSAVG: 286400 34.5105 -34.618 44.6956 -32.8228 -27.4364 8.16197 28.7102 -35.425 -44.1148 GPRESSAVG: 286400 34.7787 -33.5666 44.7775 -33.3336 -28.4909 7.50739 28.8438 -35.3784 -43.7946 TIMING: 286400 CPU: 9287.64, 0.0324142/step Wall: 9287.64, 0.0324142/step, 3.01722 hours remaining, 178.539062 MB of memory in use. ENERGY: 286400 241.8492 653.3733 718.3468 40.3597 -152777.7941 13534.1911 39.0449 0.0000 24484.9506 -113065.6786 301.3375 -137550.6291 -113006.8416 299.7903 -153.1264 -124.8128 399408.3797 -12.3469 -12.5023 PRESSURE: 286800 -12.231 -192.936 196.968 -269.47 177.079 62.6943 282.528 131.008 -395.234 GPRESSURE: 286800 24.036 -227.904 203.612 -263.703 187.677 3.18662 196.199 263.313 -330.259 PRESSAVG: 286800 22.8242 -65.2651 13.6101 -45.6553 -40.672 9.33416 13.6746 15.2106 43.0088 GPRESSAVG: 286800 22.5922 -67.6307 13.5975 -43.9582 -40.79 9.27579 13.5934 15.034 43.7092 TIMING: 286800 CPU: 9300.61, 0.032413/step Wall: 9300.61, 0.032413/step, 3.0135 hours remaining, 178.539062 MB of memory in use. ENERGY: 286800 217.3830 653.9835 720.3603 42.1348 -152446.1852 13476.8541 42.6639 0.0000 24193.3464 -113099.4592 297.7487 -137292.8055 -113038.5605 299.5266 -76.7954 -39.5155 399359.4551 8.3870 8.5038 PRESSURE: 287200 -264.073 2.67841 -165.458 45.1826 -163.058 -171.243 -113.951 -110.836 221.13 GPRESSURE: 287200 -216.008 5.3684 -174.231 54.9108 -144.933 -166.149 -181.518 -36.9588 265.524 PRESSAVG: 287200 32.7722 14.3101 59.1741 -22.7289 6.09319 -18.9564 79.1762 6.66708 -18.1843 GPRESSAVG: 287200 31.8821 15.7057 59.4642 -23.6296 7.81587 -18.5753 78.7957 5.90937 -18.7896 TIMING: 287200 CPU: 9313.8, 0.0329831/step Wall: 9313.8, 0.0329831/step, 3.06285 hours remaining, 178.539062 MB of memory in use. ENERGY: 287200 232.3610 649.3378 719.1357 48.1502 -152615.5380 13642.0361 49.6138 0.0000 24359.0623 -112915.8412 299.7882 -137274.9035 -112858.0500 299.8480 -68.6672 -31.8057 400317.1440 6.8937 6.9695 PRESSURE: 287600 -97.51 28.4069 -65.992 -17.0163 75.7696 106.545 -39.1905 11.3565 6.5069 GPRESSURE: 287600 -74.7322 80.791 -145.556 -64.2428 52.9247 121.914 1.40078 81.1295 77.5477 PRESSAVG: 287600 -15.0719 -69.9475 -17.1915 -60.9565 41.4769 51.6811 -17.7886 35.7964 -36.9849 GPRESSAVG: 287600 -13.6921 -69.9211 -17.5031 -60.4646 40.462 51.9889 -18.5538 36.3799 -37.3588 TIMING: 287600 CPU: 9327.35, 0.0338823/step Wall: 9327.35, 0.0338823/step, 3.14259 hours remaining, 178.539062 MB of memory in use. ENERGY: 287600 216.2711 664.8032 717.0146 41.1544 -152971.7206 13732.4677 44.2201 0.0000 24338.8082 -113216.9813 299.5389 -137555.7895 -113158.8107 299.5706 -5.0778 18.5800 399666.4918 -3.5266 -3.5296 LDB: ============= START OF LOAD BALANCING ============== 9360.7 LDB: ============== END OF LOAD BALANCING =============== 9360.7 LDB: =============== DONE WITH MIGRATION ================ 9360.7 LDB: ============= START OF LOAD BALANCING ============== 9362.39 LDB: ============== END OF LOAD BALANCING =============== 9362.39 LDB: =============== DONE WITH MIGRATION ================ 9362.39 PRESSURE: 288000 260.806 -157.668 -90.5615 -199.766 -127.961 -19.5459 -129.617 -18.4507 -241.985 GPRESSURE: 288000 282.858 -140.071 -87.7058 -204.134 -99.093 -91.147 -209.903 -41.7433 -194.516 PRESSAVG: 288000 64.2993 1.14174 -25.3147 11.6135 -2.15781 18.7972 -56.2523 28.2989 -30.1681 GPRESSAVG: 288000 63.3178 0.444562 -25.7864 11.4159 -1.62415 17.4793 -54.9796 28.1532 -30.0823 TIMING: 288000 CPU: 9340.9, 0.0338788/step Wall: 9340.9, 0.0338788/step, 3.13849 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 288000 238.9270 689.4664 733.7120 39.4877 -152947.2598 13775.9588 44.3133 0.0000 24368.2218 -113057.1728 299.9009 -137425.3946 -112997.5969 299.7483 -36.3802 -3.5835 400051.7536 10.6578 10.5371 PRESSURE: 288400 -311.531 -110.18 -158.686 -35.7515 150.519 36.6937 -113.755 20.9555 -55.2383 GPRESSURE: 288400 -299.122 -75.967 -211.372 -77.3594 225.918 26.5176 -60.6328 51.2813 -49.2392 PRESSAVG: 288400 -17.6094 -56.9639 -1.7531 -44.1552 45.6726 -16.2014 3.35634 -21.8738 -10.2791 GPRESSAVG: 288400 -17.1811 -56.2884 -0.622225 -44.5431 45.7398 -15.122 3.16258 -21.4353 -10.0474 TIMING: 288400 CPU: 9354.45, 0.0338707/step Wall: 9354.45, 0.0338707/step, 3.13398 hours remaining, 178.539062 MB of memory in use. ENERGY: 288400 246.5954 697.9163 714.6838 42.0135 -152561.5418 13528.4180 44.1877 0.0000 24334.0594 -112953.6678 299.4804 -137287.7271 -112898.0239 299.9747 -72.0834 -40.8144 399636.5276 5.9280 6.1704 PRESSURE: 288800 -158.181 47.0799 87.9366 94.0214 -378.933 33.6452 53.9523 32.3758 -32.6865 GPRESSURE: 288800 -128.876 -40.0328 32.9227 89.612 -345.679 14.4062 81.2246 45.5766 13.7903 PRESSAVG: 288800 -22.2177 6.84419 -39.2553 1.37135 -6.896 26.6298 -47.869 36.4289 30.0845 GPRESSAVG: 288800 -22.3788 6.95274 -39.639 1.51381 -7.52226 27.6671 -48.4107 34.3563 30.776 TIMING: 288800 CPU: 9368, 0.0338672/step Wall: 9368, 0.0338672/step, 3.1299 hours remaining, 178.539062 MB of memory in use. ENERGY: 288800 228.6977 694.1015 722.4383 43.3752 -152372.5428 13456.4729 45.0940 0.0000 24266.5329 -112915.8304 298.6494 -137182.3634 -112854.3626 299.4078 -189.9333 -153.5883 398317.0077 0.3236 0.2917 PRESSURE: 289200 -79.0023 20.7756 -31.8163 11.9713 -367.873 -63.714 -89.9327 -139.402 -10.2624 GPRESSURE: 289200 8.85251 26.1305 35.057 21.5708 -303.072 -72.2409 -60.4381 -160.544 -59.7149 PRESSAVG: 289200 -50.7081 -13.6073 0.220374 15.1544 49.3371 32.633 23.9759 -17.2637 -7.12922 GPRESSAVG: 289200 -51.1037 -13.3356 1.33243 15.665 50.4086 31.1619 24.4084 -16.5341 -7.80584 TIMING: 289200 CPU: 9381.55, 0.033867/step Wall: 9381.55, 0.033867/step, 3.12611 hours remaining, 178.539062 MB of memory in use. ENERGY: 289200 229.8597 704.8018 711.8224 43.6039 -152669.6272 13580.0034 44.5424 0.0000 24121.7677 -113233.2261 296.8678 -137354.9938 -113171.0937 299.6018 -152.3791 -117.9781 400506.4685 -2.8334 -2.8336 PRESSURE: 289600 -167.973 -41.9181 -8.50648 -71.1974 213.075 102.406 -16.2238 81.816 8.80812 GPRESSURE: 289600 -137.785 -55.1286 -31.4132 -106.308 234.849 165.848 -21.5037 30.3423 51.488 PRESSAVG: 289600 27.3509 39.8837 -16.7473 27.0082 -19.9044 -66.8934 -24.8178 -24.2884 14.176 GPRESSAVG: 289600 27.7395 39.9281 -17.705 26.0757 -19.8582 -65.2329 -24.8313 -24.4815 13.8423 TIMING: 289600 CPU: 9395.11, 0.0338957/step Wall: 9395.11, 0.0338957/step, 3.125 hours remaining, 178.539062 MB of memory in use. ENERGY: 289600 244.5784 663.1360 729.7305 43.9809 -153105.1407 13841.2465 45.0057 0.0000 24267.5281 -113269.9347 298.6616 -137537.4628 -113219.6743 298.6975 17.9702 49.5173 399847.6838 7.2075 7.2412 LDB: ============= START OF LOAD BALANCING ============== 9428.45 LDB: ============== END OF LOAD BALANCING =============== 9428.45 LDB: =============== DONE WITH MIGRATION ================ 9428.45 LDB: ============= START OF LOAD BALANCING ============== 9430.14 LDB: ============== END OF LOAD BALANCING =============== 9430.14 LDB: =============== DONE WITH MIGRATION ================ 9430.15 PRESSURE: 290000 -108.099 -47.9894 138.424 -99.5126 -36.3217 -81.7965 202.407 -67.9445 145.213 GPRESSURE: 290000 -28.2655 -27.4096 229.65 -116.601 1.17138 -73.8794 181.491 -84.3644 123.164 PRESSAVG: 290000 -64.2055 -6.21374 57.5559 -12.5621 89.1288 26.0126 50.8658 49.2809 -12.1223 GPRESSAVG: 290000 -63.6512 -7.03675 57.7078 -11.9783 87.9629 24.7245 50.5887 49.7405 -11.5372 TIMING: 290000 CPU: 9408.66, 0.033884/step Wall: 9408.66, 0.033884/step, 3.12015 hours remaining, 178.539062 MB of memory in use. ENERGY: 290000 246.5510 694.8774 717.3234 37.8343 -153115.1676 13887.6721 46.6877 0.0000 24302.7576 -113181.4641 299.0952 -137484.2217 -113124.9333 299.3832 0.2640 32.0234 399849.1695 4.2670 4.2582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 290400 36.5142 -56.8204 85.0859 -93.736 12.7985 153.038 12.8404 123.857 139.926 GPRESSURE: 290400 49.8434 -68.4334 135.296 -165.286 47.8034 196.364 22.0947 174.18 200.743 PRESSAVG: 290400 -0.957772 29.1097 3.41439 32.7949 -20.7356 24.1894 27.0359 18.686 17.9617 GPRESSAVG: 290400 -1.52009 29.4494 3.01855 32.5253 -20.3929 24.6713 26.8899 18.4277 18.1767 TIMING: 290400 CPU: 9421.71, 0.0326165/step Wall: 9421.71, 0.0326165/step, 2.99981 hours remaining, 178.539062 MB of memory in use. ENERGY: 290400 237.6208 690.2823 713.1058 41.3536 -152798.7897 13677.9416 49.2900 0.0000 24496.5837 -112892.6120 301.4806 -137389.1957 -112838.4804 299.4666 63.0797 99.4634 398704.2642 -1.2439 -1.2454 PRESSURE: 290800 -141.57 146.416 -14.3927 120.498 85.1047 -175.8 -35.8344 -133.407 193.146 GPRESSURE: 290800 -134.156 230.098 -45.2859 93.3088 85.3228 -182.956 -43.9967 -92.121 282.482 PRESSAVG: 290800 4.44803 -11.5314 34.9975 -20.7722 -43.4238 21.8806 5.96566 36.8642 53.7872 GPRESSAVG: 290800 4.56356 -11.444 35.2435 -20.5677 -43.1582 22.0601 5.26266 37.6308 53.2319 TIMING: 290800 CPU: 9434.68, 0.0324317/step Wall: 9434.68, 0.0324317/step, 2.97922 hours remaining, 178.539062 MB of memory in use. ENERGY: 290800 233.7722 711.7625 717.4439 40.7715 -152487.5101 13558.3487 44.4060 0.0000 24319.4313 -112861.5739 299.3004 -137181.0052 -112804.5875 300.2942 45.5602 77.8831 398217.8116 4.9371 4.8791 PRESSURE: 291200 -140.375 132.803 -90.6514 96.0634 -156.166 -59.8027 -108.895 -149.31 -94.3708 GPRESSURE: 291200 -95.8971 203.787 -86.54 123.223 -155.288 -147.949 -82.9821 -28.754 -25.9664 PRESSAVG: 291200 23.5162 59.5548 20.0889 67.875 -61.6537 0.89184 -21.598 -22.7176 28.8034 GPRESSAVG: 291200 23.2322 59.8325 19.4556 66.9455 -61.9571 -0.37721 -20.0872 -22.6132 29.2683 TIMING: 291200 CPU: 9447.65, 0.0324408/step Wall: 9447.65, 0.0324408/step, 2.97645 hours remaining, 178.539062 MB of memory in use. ENERGY: 291200 238.3200 702.7545 735.3740 43.1579 -152606.2204 13543.8355 41.0318 0.0000 24408.0419 -112893.7046 300.3909 -137301.7466 -112836.1246 300.6644 -130.3037 -92.3838 400841.1314 -3.1114 -3.1522 PRESSURE: 291600 20.3217 -49.8601 69.6335 -95.6748 -58.9757 -16.1599 120.99 10.947 136.351 GPRESSURE: 291600 76.3911 -49.0444 25.3161 -89.0092 -37.6118 45.786 127.027 -26.3359 169.631 PRESSAVG: 291600 2.2763 78.4365 21.8848 84.6108 28.603 25.2311 12.6529 17.2194 11.558 GPRESSAVG: 291600 2.76221 77.9424 22.4789 85.6423 29.2049 26.1597 11.7034 16.1398 10.506 TIMING: 291600 CPU: 9460.63, 0.0324354/step Wall: 9460.63, 0.0324354/step, 2.97234 hours remaining, 178.539062 MB of memory in use. ENERGY: 291600 238.1168 672.4378 722.4065 43.0366 -152883.2102 13778.2600 43.3296 0.0000 24279.3978 -113106.2251 298.8077 -137385.6229 -113052.1758 299.3720 32.5656 69.4701 398787.8079 14.1458 14.1577 LDB: ============= START OF LOAD BALANCING ============== 9493.54 LDB: ============== END OF LOAD BALANCING =============== 9493.54 LDB: =============== DONE WITH MIGRATION ================ 9493.54 LDB: ============= START OF LOAD BALANCING ============== 9495.17 LDB: ============== END OF LOAD BALANCING =============== 9495.17 LDB: =============== DONE WITH MIGRATION ================ 9495.17 PRESSURE: 292000 -135.299 21.142 69.5389 46.1569 -294.612 -84.6689 63.7418 -18.4782 -139.88 GPRESSURE: 292000 -70.1801 107.241 -45.5493 -53.1257 -310.69 -104.971 106.411 94.0254 -99.4811 PRESSAVG: 292000 -10.7622 47.3006 26.8395 43.2603 -0.55645 -36.2211 13.8499 -43.1157 11.7371 GPRESSAVG: 292000 -10.6576 47.2218 26.5232 43.4052 -1.19629 -36.6931 14.084 -42.2261 12.4669 TIMING: 292000 CPU: 9473.61, 0.0324642/step Wall: 9473.61, 0.0324642/step, 2.97137 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 292000 254.0365 679.5582 728.9865 51.3857 -152600.8789 13491.0665 34.4564 0.0000 24157.7245 -113203.6645 297.3103 -137361.3891 -113152.4924 298.9256 -189.9302 -160.1170 398715.1561 0.1395 0.2043 PRESSURE: 292400 229.612 -74.3314 -40.516 -96.2699 79.4405 -195.336 0.410445 -191.36 172.003 GPRESSURE: 292400 256.447 -163.577 -45.9616 -20.9884 153.186 -156.147 -42.9966 -149.528 188.948 PRESSAVG: 292400 -14.511 -28.3146 -56.2407 -15.1012 62.1313 -39.4247 -33.6732 -37.3176 -1.39906 GPRESSAVG: 292400 -14.6299 -28.0281 -56.4752 -14.7301 61.8268 -38.6328 -33.6963 -38.366 -1.20845 TIMING: 292400 CPU: 9486.59, 0.0324292/step Wall: 9486.59, 0.0324292/step, 2.96457 hours remaining, 178.539062 MB of memory in use. ENERGY: 292400 224.2739 699.3644 724.6794 32.8565 -153204.1607 13962.5061 46.2741 0.0000 24157.4422 -113356.7642 297.3068 -137514.2064 -113302.4609 298.2885 160.3518 199.5271 399398.0448 15.4071 15.3295 PRESSURE: 292800 -362.762 -63.0676 10.1118 -49.7479 -629.184 -141.766 91.0843 -45.9791 -357.331 GPRESSURE: 292800 -354.985 -21.1173 51.1689 -32.5647 -536.488 -111.051 69.2672 -26.8246 -366.639 PRESSAVG: 292800 32.5507 47.3066 17.1128 11.3578 1.10681 -43.0521 34.5092 -1.70998 0.0974645 GPRESSAVG: 292800 31.9724 46.6696 17.3091 11.3022 1.05076 -42.7041 35.447 -2.20724 0.669179 TIMING: 292800 CPU: 9499.56, 0.0324278/step Wall: 9499.56, 0.0324278/step, 2.96084 hours remaining, 178.539062 MB of memory in use. ENERGY: 292800 250.8492 711.0565 718.0077 38.9917 -152604.5385 13351.3858 46.0506 0.0000 24386.7907 -113101.4062 300.1294 -137488.1970 -113040.2110 298.4827 -449.7591 -419.3709 400937.0689 11.2517 11.2308 PRESSURE: 293200 -226.494 109.028 169.582 97.5656 -232.1 117.92 100.94 63.0877 -132.228 GPRESSURE: 293200 -174.9 72.6713 199.517 69.0694 -200.699 156.977 45.6382 5.96739 -107.165 PRESSAVG: 293200 -26.7397 47.132 1.92792 21.473 -11.0899 29.0056 9.32018 17.4571 21.4249 GPRESSAVG: 293200 -26.4038 47.9647 2.53155 21.8517 -11.0574 28.9102 7.83242 17.7129 21.2908 TIMING: 293200 CPU: 9512.54, 0.0324571/step Wall: 9512.54, 0.0324571/step, 2.9599 hours remaining, 178.539062 MB of memory in use. ENERGY: 293200 239.1911 705.6366 745.1580 41.2782 -153137.5374 13659.1867 44.8151 0.0000 24317.0811 -113385.1906 299.2715 -137702.2717 -113327.1215 298.8361 -196.9408 -160.9212 399025.8799 -5.4682 -5.3901 PRESSURE: 293600 85.7353 26.7086 -143.083 52.2636 136.679 18.6983 -218.978 -39.7736 83.4095 GPRESSURE: 293600 155.254 -66.181 -99.1744 107.135 133.311 123.866 -279.814 -81.3908 111.856 PRESSAVG: 293600 -46.7874 -62.7521 44.5561 -18.5367 68.5742 -23.2445 45.1195 -42.2875 6.09431 GPRESSAVG: 293600 -46.8731 -62.9955 44.0229 -19.1946 68.26 -23.6607 46.2355 -41.5773 5.98439 TIMING: 293600 CPU: 9525.52, 0.0324517/step Wall: 9525.52, 0.0324517/step, 2.95581 hours remaining, 178.539062 MB of memory in use. ENERGY: 293600 209.0682 677.4614 701.7138 34.5921 -153049.4670 13710.5594 46.7439 0.0000 24371.0236 -113298.3046 299.9354 -137669.3283 -113242.5620 298.5517 101.9413 133.4738 397420.4431 9.2937 9.1238 LDB: ============= START OF LOAD BALANCING ============== 9558.43 LDB: ============== END OF LOAD BALANCING =============== 9558.43 LDB: =============== DONE WITH MIGRATION ================ 9558.43 LDB: ============= START OF LOAD BALANCING ============== 9560.05 LDB: ============== END OF LOAD BALANCING =============== 9560.05 LDB: =============== DONE WITH MIGRATION ================ 9560.05 PRESSURE: 294000 -38.4825 79.0163 -6.42158 -0.043443 253.233 -22.914 3.17234 12.2485 343.672 GPRESSURE: 294000 2.43537 -7.06149 48.9643 -40.4676 235.842 -151.647 -130.762 155.799 399.658 PRESSAVG: 294000 33.0304 0.863456 -29.2137 7.18694 -1.28448 55.9223 -27.1001 43.33 -15.882 GPRESSAVG: 294000 33.3027 0.799965 -28.5432 6.08989 -1.87225 55.8167 -27.4384 43.396 -15.7783 TIMING: 294000 CPU: 9538.5, 0.0324533/step Wall: 9538.5, 0.0324533/step, 2.95235 hours remaining, 178.539062 MB of memory in use. ENERGY: 294000 221.6095 675.8727 715.8930 34.1882 -153508.4138 14122.5192 41.9570 0.0000 24253.0219 -113443.3524 298.4831 -137696.3742 -113386.6985 299.1067 186.1408 212.6451 398637.5879 5.2880 5.2174 PRESSURE: 294400 -118.716 -23.2205 53.429 -10.1471 170.76 -34.6774 55.3794 19.8773 -96.0987 GPRESSURE: 294400 -135.666 10.2949 32.1623 -44.6917 205.325 -15.4915 11.3259 0.749832 -15.267 PRESSAVG: 294400 -15.2419 13.2609 -60.9426 -38.1103 41.5463 16.5696 -80.7548 15.2404 9.64127 GPRESSAVG: 294400 -16.0691 14.2941 -60.871 -37.6206 42.8295 16.7498 -81.2082 14.113 9.19068 TIMING: 294400 CPU: 9551.48, 0.0324486/step Wall: 9551.48, 0.0324486/step, 2.94832 hours remaining, 178.539062 MB of memory in use. ENERGY: 294400 227.7200 687.9971 719.0173 45.5507 -153435.2470 13940.5889 41.1117 0.0000 24425.4067 -113347.8547 300.6047 -137773.2614 -113285.5662 298.6956 -14.6850 18.1306 399278.7024 11.9819 11.9837 PRESSURE: 294800 188.307 -100.034 -41.0006 -89.399 -41.983 117.251 -21.0916 87.8281 151.865 GPRESSURE: 294800 224.381 -161.599 -80.0279 -68.3478 21.2359 144.06 -74.7737 33.9978 164.118 PRESSAVG: 294800 -51.4108 -21.7684 -53.3925 11.3637 99.1775 -36.7408 -28.906 -48.6778 -50.5361 GPRESSAVG: 294800 -51.0441 -22.9386 -53.3347 10.9362 97.9026 -36.5795 -30.5668 -48.5078 -50.0432 TIMING: 294800 CPU: 9564.46, 0.0324567/step Wall: 9564.46, 0.0324567/step, 2.94545 hours remaining, 178.539062 MB of memory in use. ENERGY: 294800 217.2911 694.4848 708.5429 42.7040 -153059.7750 13873.4689 39.5822 0.0000 24157.0486 -113326.6524 297.3020 -137483.7010 -113270.1714 298.8847 99.3964 136.5784 399110.3763 -0.9232 -1.0615 PRESSURE: 295200 128.728 -71.2988 53.6001 -66.2585 293.56 221.132 1.07857 193.988 68.9064 GPRESSURE: 295200 180.622 -140.889 182.82 -63.4926 351.899 254.684 -143.654 113.737 53.9294 PRESSAVG: 295200 -34.2292 6.0099 29.1341 21.3258 33.8249 57.6732 -4.75286 31.8069 -10.8507 GPRESSAVG: 295200 -35.1492 6.70023 29.9109 21.5009 34.1003 57.6621 -3.49869 31.3623 -10.0344 TIMING: 295200 CPU: 9577.45, 0.0324737/step Wall: 9577.45, 0.0324737/step, 2.94338 hours remaining, 178.539062 MB of memory in use. ENERGY: 295200 233.6786 690.4757 724.9608 44.7257 -153496.3226 14093.9855 44.9240 0.0000 24203.9635 -113459.6089 297.8793 -137663.5724 -113394.2978 298.3807 163.7314 195.4833 397540.9903 -3.7516 -3.6944 PRESSURE: 295600 -480.655 39.9881 47.6951 10.5942 -17.1499 -10.2203 83.2209 26.4411 -164.728 GPRESSURE: 295600 -479.044 117.516 -78.9599 -42.2526 41.1654 -101.123 210.072 60.0425 -127.65 PRESSAVG: 295600 -30.2877 0.370143 -4.45985 -4.86738 -14.9916 -25.3645 16.676 -0.0673565 3.8891 GPRESSAVG: 295600 -29.9108 -0.0143597 -5.78147 -3.75607 -14.2556 -24.4393 16.242 0.553345 2.54228 TIMING: 295600 CPU: 9590.44, 0.0324645/step Wall: 9590.44, 0.0324645/step, 2.93894 hours remaining, 178.539062 MB of memory in use. ENERGY: 295600 245.6441 706.4342 721.9038 43.8157 -153009.2977 13556.8348 42.0271 0.0000 24234.7803 -113457.8577 298.2586 -137692.6380 -113396.5671 299.0308 -220.8445 -188.5096 397765.5824 -13.7967 -13.8747 LDB: ============= START OF LOAD BALANCING ============== 9623.36 LDB: ============== END OF LOAD BALANCING =============== 9623.36 LDB: =============== DONE WITH MIGRATION ================ 9623.36 LDB: ============= START OF LOAD BALANCING ============== 9624.98 LDB: ============== END OF LOAD BALANCING =============== 9624.98 LDB: =============== DONE WITH MIGRATION ================ 9624.98 PRESSURE: 296000 -16.2507 5.73357 -17.5767 -48.7042 5.07009 75.1249 -108.836 26.007 -297.618 GPRESSURE: 296000 -0.879051 106.006 -58.2605 -26.9033 64.6029 177.869 -44.7039 -96.2349 -264.773 PRESSAVG: 296000 -32.0669 -26.5335 64.5932 -34.357 55.7308 -24.4446 74.5973 -29.8377 -40.5504 GPRESSAVG: 296000 -32.0449 -26.6326 64.6194 -34.2308 54.8947 -25.1225 76.0375 -29.0841 -39.4154 TIMING: 296000 CPU: 9603.43, 0.0324782/step Wall: 9603.43, 0.0324782/step, 2.93657 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 296000 225.6977 676.2467 719.1900 43.3010 -153208.5875 13697.5368 42.7160 0.0000 24296.8528 -113507.0466 299.0225 -137803.8994 -113439.3176 297.6684 -102.9329 -67.0163 398312.6673 -5.6289 -5.5219 PRESSURE: 296400 -172.75 -60.9944 32.5117 -33.3321 -25.8431 92.7722 -9.33375 20.6541 139.806 GPRESSURE: 296400 -56.4615 -66.4751 74.0116 -106.821 -25.9925 41.6905 -14.5816 41.01 125.966 PRESSAVG: 296400 -4.92465 50.9821 26.7468 54.0371 41.3665 -40.5388 18.4755 -53.5343 -14.4847 GPRESSAVG: 296400 -4.62372 50.5599 26.9793 52.7775 41.3569 -39.7759 18.1822 -55.3634 -14.828 TIMING: 296400 CPU: 9616.42, 0.0324675/step Wall: 9616.42, 0.0324675/step, 2.93199 hours remaining, 178.539062 MB of memory in use. ENERGY: 296400 232.9569 689.3194 722.6965 42.8131 -153164.2450 13822.9070 40.9059 0.0000 24151.7195 -113460.9268 297.2364 -137612.6463 -113399.9849 297.8832 -19.5956 14.5041 399567.6167 7.3190 7.3017 PRESSURE: 296800 -83.8241 -23.1528 -13.3525 -42.7256 95.1468 57.0886 -46.2896 -5.79183 -369.496 GPRESSURE: 296800 -34.5931 -75.9656 -51.6535 -12.7604 98.3506 18.7753 -63.8537 6.77134 -330.691 PRESSAVG: 296800 -13.8857 -23.3721 15.817 -26.1708 39.6461 -25.2228 -26.3076 -41.6427 -8.50684 GPRESSAVG: 296800 -14.6808 -24.5368 15.7286 -24.6118 40.8926 -26.7798 -24.901 -40.4973 -8.47899 TIMING: 296800 CPU: 9629.38, 0.0324162/step Wall: 9629.38, 0.0324162/step, 2.92376 hours remaining, 178.539062 MB of memory in use. ENERGY: 296800 237.9311 658.9050 703.4205 42.5755 -153086.6043 13680.1522 45.8376 0.0000 24253.5748 -113464.2077 298.4899 -137717.7825 -113408.9072 299.0016 -119.3912 -88.9778 398720.4030 5.7512 5.9109 PRESSURE: 297200 80.922 -86.2223 121.211 -118.122 -250.012 -18.4414 92.3092 -5.45701 39.7944 GPRESSURE: 297200 111.023 -46.2428 91.0649 -147.339 -195.688 10.9087 78.6796 33.4589 50.9293 PRESSAVG: 297200 71.7263 -25.6184 46.1671 -37.1182 -87.084 0.728476 36.4325 0.53617 -7.01199 GPRESSAVG: 297200 72.8334 -24.8733 46.0901 -37.4019 -88.0662 1.05366 35.4403 0.550689 -6.68969 TIMING: 297200 CPU: 9642.36, 0.0324389/step Wall: 9642.36, 0.0324389/step, 2.9222 hours remaining, 178.539062 MB of memory in use. ENERGY: 297200 229.0098 684.3804 704.6069 37.8448 -153228.9307 13691.9870 40.4947 0.0000 24393.1058 -113447.5015 300.2071 -137840.6073 -113387.1954 298.4345 -43.0986 -11.2454 399226.3601 -7.4566 -7.3075 PRESSURE: 297600 61.9728 -68.2463 388.809 -146.713 -65.1882 -202.053 370.878 -161.452 -41.8337 GPRESSURE: 297600 110.015 -110.41 430.649 -115.164 -24.6559 -214.127 384.434 -3.59544 -25.1197 PRESSAVG: 297600 24.9076 -60.8084 36.3615 -50.2812 -15.3845 23.9294 33.4177 48.5172 -4.34213 GPRESSAVG: 297600 25.5444 -61.0571 36.1585 -49.9622 -15.2821 24.2156 33.6179 48.5988 -5.12314 TIMING: 297600 CPU: 9655.34, 0.0324574/step Wall: 9655.34, 0.0324574/step, 2.92026 hours remaining, 178.539062 MB of memory in use. ENERGY: 297600 223.6987 702.9046 710.4359 43.9195 -153524.7598 13917.1924 41.9416 0.0000 24339.6726 -113544.9945 299.5495 -137884.6671 -113484.3880 298.6617 -15.0163 20.0799 398940.3180 1.7270 1.7131 LDB: ============= START OF LOAD BALANCING ============== 9688.25 LDB: ============== END OF LOAD BALANCING =============== 9688.25 LDB: =============== DONE WITH MIGRATION ================ 9688.26 LDB: ============= START OF LOAD BALANCING ============== 9689.88 LDB: ============== END OF LOAD BALANCING =============== 9689.88 LDB: =============== DONE WITH MIGRATION ================ 9689.88 PRESSURE: 298000 -164.918 179.989 106.477 99.0249 -198.055 209.296 54.6487 204.756 168.081 GPRESSURE: 298000 -99.1324 180.519 81.8103 25.0087 -208.107 150.523 38.4589 183.976 210.653 PRESSAVG: 298000 -4.92539 -6.60543 42.2808 -31.4517 -33.2367 -22.5966 14.5122 11.2734 5.77046 GPRESSAVG: 298000 -6.03214 -4.96899 42.2455 -31.7235 -32.2149 -22.4438 14.0485 11.0885 6.31331 TIMING: 298000 CPU: 9668.33, 0.0324625/step Wall: 9668.33, 0.0324625/step, 2.91712 hours remaining, 178.539062 MB of memory in use. ENERGY: 298000 250.4503 709.6430 716.2718 34.0500 -153288.7747 13877.0192 42.0708 0.0000 24394.2992 -113264.9705 300.2218 -137659.2697 -113210.1080 298.9216 -64.9643 -32.1956 398818.0019 -10.7972 -10.6446 PRESSURE: 298400 -160.636 1.35069 -25.6214 15.1905 -88.5161 -11.3124 -40.8953 -29.0767 -239.586 GPRESSURE: 298400 -151.112 -78.114 -42.2466 150.467 -63.5033 -76.2583 57.6595 -57.8659 -174.689 PRESSAVG: 298400 -30.2611 36.2513 -1.46635 23.9592 -16.368 8.46711 -44.7416 -32.6914 92.5916 GPRESSAVG: 298400 -29.6966 35.0601 -1.29151 23.7654 -16.8378 7.20039 -44.5911 -32.583 92.5989 TIMING: 298400 CPU: 9681.31, 0.0324513/step Wall: 9681.31, 0.0324513/step, 2.9125 hours remaining, 178.539062 MB of memory in use. ENERGY: 298400 244.8921 701.6665 713.9323 37.3017 -152991.6381 13620.5141 42.7065 0.0000 24406.0378 -113224.5871 300.3663 -137630.6249 -113166.4450 298.7541 -162.9124 -129.7679 398534.4749 15.3209 15.3548 PRESSURE: 298800 -129.848 119.403 -123.66 100.771 -83.0023 -72.5654 -110.749 -83.1215 -366.171 GPRESSURE: 298800 -52.063 125.857 -198.331 31.0577 -75.7817 -106.225 -112.836 76.947 -341.223 PRESSAVG: 298800 8.96969 -4.79601 49.9272 -13.1019 -8.5083 -26.3871 16.7145 -38.1643 9.45879 GPRESSAVG: 298800 8.87746 -4.56139 49.7145 -12.5651 -8.11402 -25.1596 17.8481 -37.4489 9.33364 TIMING: 298800 CPU: 9694.29, 0.0324587/step Wall: 9694.29, 0.0324587/step, 2.90956 hours remaining, 178.539062 MB of memory in use. ENERGY: 298800 221.9242 719.1767 713.0445 34.1955 -152622.5630 13495.1138 49.1380 0.0000 24190.6628 -113199.3075 297.7157 -137389.9703 -113140.6993 299.1661 -193.0070 -156.3558 399183.9605 3.3067 3.3657 PRESSURE: 299200 -30.5715 18.8003 55.0774 21.5118 7.83537 -190.816 111.512 -155.628 -208.604 GPRESSURE: 299200 65.395 17.52 -59.562 66.0451 5.76148 -108.371 135.145 -122.481 -192.045 PRESSAVG: 299200 19.4322 -16.0064 -25.0977 -49.6549 -14.4659 -68.5158 4.60278 -9.99122 10.3467 GPRESSAVG: 299200 20.0266 -15.8635 -24.2689 -50.543 -14.4476 -69.9416 3.14417 -8.7482 9.62257 TIMING: 299200 CPU: 9707.27, 0.0324588/step Wall: 9707.27, 0.0324588/step, 2.90596 hours remaining, 178.539062 MB of memory in use. ENERGY: 299200 232.6894 729.5378 718.3659 43.3996 -152827.0664 13632.7123 45.3232 0.0000 24306.0356 -113119.0026 299.1355 -137425.0382 -113058.9052 299.1215 -77.1134 -40.2964 399566.6072 5.1043 5.0672 PRESSURE: 299600 74.5645 -202.68 -59.0918 -250.2 -220.076 -72.7794 -9.57018 -64.3206 -46.6043 GPRESSURE: 299600 105.89 -172.885 -63.5865 -213.518 -169.976 -50.8112 7.95502 -65.18 -27.5721 PRESSAVG: 299600 70.0086 -17.5639 -38.3842 5.46994 -22.71 -28.4464 -47.459 -23.2269 -27.7945 GPRESSAVG: 299600 69.5547 -18.5854 -39.4214 5.54925 -24.0516 -27.7497 -47.7952 -23.0124 -26.1345 TIMING: 299600 CPU: 9720.26, 0.0324628/step Wall: 9720.26, 0.0324628/step, 2.90272 hours remaining, 178.539062 MB of memory in use. ENERGY: 299600 236.0573 668.6977 721.5004 41.7187 -153100.5872 13809.9253 39.5428 0.0000 24370.9933 -113212.1516 299.9350 -137583.1449 -113159.3724 299.5248 -64.0385 -30.5525 398998.0730 6.5014 6.4562 LDB: ============= START OF LOAD BALANCING ============== 9753.17 LDB: ============== END OF LOAD BALANCING =============== 9753.17 LDB: =============== DONE WITH MIGRATION ================ 9753.17 LDB: ============= START OF LOAD BALANCING ============== 9754.8 LDB: ============== END OF LOAD BALANCING =============== 9754.8 LDB: =============== DONE WITH MIGRATION ================ 9754.8 PRESSURE: 300000 108.401 194.091 127.379 178.543 -203.137 -16.9119 143.038 -45.3043 -419.766 GPRESSURE: 300000 138.953 253.323 277.357 247.739 -155.422 -81.9543 124.894 -23.2843 -385.709 PRESSAVG: 300000 -26.3724 -22.4481 -17.1865 -17.2715 2.51702 -43.4765 25.3432 -37.7025 42.3238 GPRESSAVG: 300000 -25.6483 -22.8111 -15.1728 -17.284 2.75003 -43.1891 25.0715 -39.6033 41.7284 TIMING: 300000 CPU: 9733.25, 0.0324704/step Wall: 9733.25, 0.0324704/step, 2.89978 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 251.3349 672.9904 719.7453 33.0049 -152831.9477 13551.8709 43.1552 0.0000 24546.2980 -113013.5480 302.0925 -137559.8460 -112951.0181 299.6458 -171.5007 -134.0593 398908.5650 6.1561 6.2767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 300400 75.7145 -137.913 -70.1338 -44.4403 138.003 -241.147 0.505466 -226.913 -142.527 GPRESSURE: 300400 147.435 -197.781 -237.146 2.91875 84.6277 -265.048 26.292 -192.248 -51.7823 PRESSAVG: 300400 -8.86763 41.0891 16.2858 45.1187 7.83051 -32.3633 30.3973 -12.6605 -4.89321 GPRESSAVG: 300400 -8.6058 42.3722 15.0224 44.9687 8.30965 -31.7373 30.2699 -11.7161 -5.32107 TIMING: 300400 CPU: 9746.29, 0.0326037/step Wall: 9746.29, 0.0326037/step, 2.90807 hours remaining, 178.539062 MB of memory in use. ENERGY: 300400 220.7634 694.4038 714.5087 38.2959 -153025.3666 13691.3287 48.1332 0.0000 24396.7552 -113221.1776 300.2520 -137617.9328 -113162.6215 299.1606 23.7303 60.0934 398302.4498 -1.9768 -1.8724 PRESSURE: 300800 -197.356 -73.4617 -155.048 -67.5263 37.6514 -75.0055 -148.298 -54.1607 236.171 GPRESSURE: 300800 -237.508 7.35648 -98.4585 42.3101 141.847 29.3387 -196.202 -170.829 267.3 PRESSAVG: 300800 -16.8744 20.7709 19.3554 30.0965 -25.4248 8.09688 1.53655 2.48089 51.4794 GPRESSAVG: 300800 -17.8164 20.188 19.2075 29.8787 -24.578 7.60534 2.02157 2.17978 51.7292 TIMING: 300800 CPU: 9759.27, 0.0324558/step Wall: 9759.27, 0.0324558/step, 2.89127 hours remaining, 178.539062 MB of memory in use. ENERGY: 300800 225.5099 697.5708 702.0410 39.0727 -153281.7702 13841.7085 45.1891 0.0000 24491.3137 -113239.3645 301.4158 -137730.6782 -113177.9888 299.6710 25.4887 57.2131 399194.3705 3.0601 3.1116 PRESSURE: 301200 -183.466 131.644 -68.5803 122.517 161.512 161.476 26.11 176.636 162.046 GPRESSURE: 301200 -188.535 123.212 -61.3787 24.8239 202.421 210.399 -12.6801 156.565 219.527 PRESSAVG: 301200 -39.3782 -7.16273 48.9971 -18.4883 7.84809 5.44544 33.1103 33.2297 39.6156 GPRESSAVG: 301200 -39.2776 -6.6262 48.3138 -19.3487 7.54873 5.79755 32.5053 32.9914 39.7566 TIMING: 301200 CPU: 9772.25, 0.0324454/step Wall: 9772.25, 0.0324454/step, 2.88674 hours remaining, 178.539062 MB of memory in use. ENERGY: 301200 234.0793 651.2632 732.4381 49.7539 -153028.1423 13827.7780 37.6804 0.0000 24395.5184 -113099.6311 300.2368 -137495.1494 -113051.2967 298.5983 46.6971 77.8042 399844.5218 2.6952 2.6759 PRESSURE: 301600 -35.6494 244.759 -17.7105 229.569 310.081 146.095 -12.1549 142.477 159.717 GPRESSURE: 301600 -6.63691 278.532 -1.37341 160.801 346.339 161.005 25.2934 141.768 181.613 PRESSAVG: 301600 -112.514 -23.2553 -20.6372 -8.42892 44.2442 64.1125 18.201 53.5819 48.6397 GPRESSAVG: 301600 -112.164 -23.4456 -19.6699 -8.5851 43.968 63.2784 18.7909 53.8192 48.7711 TIMING: 301600 CPU: 9785.23, 0.0324455/step Wall: 9785.23, 0.0324455/step, 2.88314 hours remaining, 178.539062 MB of memory in use. ENERGY: 301600 239.3414 663.0159 725.8770 44.8954 -153119.0840 13946.8198 46.8786 0.0000 24363.8672 -113088.3887 299.8473 -137452.2559 -113032.0318 299.3983 144.7162 173.7716 398583.9844 -6.5433 -6.4751 LDB: ============= START OF LOAD BALANCING ============== 9818.14 LDB: ============== END OF LOAD BALANCING =============== 9818.14 LDB: =============== DONE WITH MIGRATION ================ 9818.14 LDB: ============= START OF LOAD BALANCING ============== 9819.76 LDB: ============== END OF LOAD BALANCING =============== 9819.76 LDB: =============== DONE WITH MIGRATION ================ 9819.76 PRESSURE: 302000 182.99 129.616 81.8821 81.2834 -11.5946 -165.708 111.282 -106.253 10.2437 GPRESSURE: 302000 202.825 106.418 -13.4613 105.256 2.82366 -203.902 210.531 -43.7828 79.3559 PRESSAVG: 302000 -3.7121 -28.2811 -13.5835 1.18203 30.762 6.37077 -14.9217 34.4357 -19.6171 GPRESSAVG: 302000 -4.46563 -27.6431 -12.829 1.54302 31.4856 6.1625 -15.7435 33.9119 -20.0998 TIMING: 302000 CPU: 9798.21, 0.0324525/step Wall: 9798.21, 0.0324525/step, 2.88016 hours remaining, 178.539062 MB of memory in use. ENERGY: 302000 229.8540 699.8423 716.3750 44.3075 -153260.1140 13904.1515 43.9887 0.0000 24296.2698 -113325.3250 299.0154 -137621.5949 -113269.3201 299.5909 60.5465 95.0017 399634.4238 2.4776 2.3067 PRESSURE: 302400 -109.8 10.6746 125.2 -20.6417 -64.3448 -70.0511 93.1943 19.4433 -81.0537 GPRESSURE: 302400 -49.0851 41.2774 152.761 -16.3202 -38.8518 -188.692 60.4885 12.1646 -55.5244 PRESSAVG: 302400 4.2545 -31.1229 -16.8289 -37.9224 -4.05763 -73.5364 -12.0711 -25.0103 30.9842 GPRESSAVG: 302400 5.33823 -31.9968 -17.5197 -37.1472 -4.53104 -74.9019 -10.945 -23.5336 30.7728 TIMING: 302400 CPU: 9811.19, 0.0324394/step Wall: 9811.19, 0.0324394/step, 2.87539 hours remaining, 178.539062 MB of memory in use. ENERGY: 302400 234.5668 692.5256 728.7907 41.4048 -153067.5062 13714.8128 48.0340 0.0000 24347.3264 -113260.0450 299.6437 -137607.3713 -113201.8362 299.7830 -85.0663 -47.8204 399256.3025 10.3937 10.5267 PRESSURE: 302800 -38.8446 -44.1795 -168.046 -14.6723 411.738 -37.3336 -119.469 35.22 13.1057 GPRESSURE: 302800 -43.3221 -51.4157 -108.487 21.9723 427.531 -55.9602 -113.426 123.911 101.558 PRESSAVG: 302800 -19.849 12.1928 46.8789 27.2154 28.4407 51.978 9.54763 15.2072 -14.8207 GPRESSAVG: 302800 -20.1014 13.8633 48.2935 24.9517 27.9641 54.3003 7.95108 13.259 -14.7236 TIMING: 302800 CPU: 9824.16, 0.0324429/step Wall: 9824.16, 0.0324429/step, 2.8721 hours remaining, 178.539062 MB of memory in use. ENERGY: 302800 235.0743 681.8785 714.5161 46.3643 -153276.5675 13968.1020 41.4254 0.0000 24262.4385 -113326.7685 298.5990 -137589.2069 -113270.0756 298.8512 128.6662 161.9224 398732.2023 -2.0763 -2.2869 PRESSURE: 303200 -43.9271 115.241 48.4943 107.895 130.194 -81.937 3.53413 -148.782 257.122 GPRESSURE: 303200 11.1339 85.4149 21.8919 131.123 147.644 -31.1326 27.2932 -155.071 289.621 PRESSAVG: 303200 5.92751 -25.3998 -70.6454 -29.97 31.6239 -28.88 -53.6512 -4.2909 -12.5603 GPRESSAVG: 303200 6.00032 -27.1849 -71.3474 -28.1266 31.7476 -30.5076 -52.5948 -2.10688 -12.6418 TIMING: 303200 CPU: 9837.15, 0.0324594/step Wall: 9837.15, 0.0324594/step, 2.86995 hours remaining, 178.539062 MB of memory in use. ENERGY: 303200 238.0053 690.5457 735.9524 38.9141 -153229.6878 13950.7084 40.9216 0.0000 24295.5727 -113239.0675 299.0068 -137534.6402 -113184.4181 299.1266 114.4628 149.4662 399333.6719 8.3304 8.3687 PRESSURE: 303600 -128.177 61.9287 13.7567 61.3136 -230.69 -117.953 -51.2396 -77.1026 -89.4844 GPRESSURE: 303600 -31.9758 98.5385 85.6063 62.6045 -257.985 -9.57587 -99.417 -112.815 -55.2645 PRESSAVG: 303600 18.1502 35.6356 34.5162 16.4401 -40.6088 59.3078 -27.2634 8.295 5.24867 GPRESSAVG: 303600 17.8483 35.4666 34.157 16.9472 -40.0125 60.2105 -27.6057 6.28252 4.62187 TIMING: 303600 CPU: 9850.13, 0.0324504/step Wall: 9850.13, 0.0324504/step, 2.86555 hours remaining, 178.539062 MB of memory in use. ENERGY: 303600 213.8546 693.2372 702.3070 34.8752 -152863.8152 13468.0415 38.1810 0.0000 24446.2640 -113267.0546 300.8613 -137713.3186 -113200.7505 299.2191 -149.4504 -115.0752 398556.2703 -5.7366 -5.8475 LDB: ============= START OF LOAD BALANCING ============== 9883.03 LDB: ============== END OF LOAD BALANCING =============== 9883.03 LDB: =============== DONE WITH MIGRATION ================ 9883.04 LDB: ============= START OF LOAD BALANCING ============== 9884.66 LDB: ============== END OF LOAD BALANCING =============== 9884.66 LDB: =============== DONE WITH MIGRATION ================ 9884.66 PRESSURE: 304000 261.842 106.822 -116.709 133.532 -43.1498 84.0792 -95.1892 121.188 145.125 GPRESSURE: 304000 257.996 220.615 -0.902503 75.1536 17.4049 82.4484 -83.1283 119.747 183.959 PRESSAVG: 304000 -7.91313 20.1869 9.76637 45.4009 -53.9042 19.1527 18.7026 32.6492 81.4908 GPRESSAVG: 304000 -8.6055 21.2366 9.68724 45.7649 -53.5814 19.5814 18.6739 33.0477 81.6863 TIMING: 304000 CPU: 9863.11, 0.0324493/step Wall: 9863.11, 0.0324493/step, 2.86185 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 304000 229.3761 708.3298 727.0832 44.8836 -153032.5927 13760.0897 48.7194 0.0000 24381.9783 -113132.1326 300.0702 -137514.1109 -113073.6684 299.3979 121.2724 153.1201 397505.2210 6.5578 6.4998 PRESSURE: 304400 68.1359 73.6544 66.1409 -12.7593 -26.0374 -14.5895 27.4883 -36.9382 25.571 GPRESSURE: 304400 34.2239 124.049 70.2783 -42.5493 15.7309 2.8909 106.172 -120.304 120.819 PRESSAVG: 304400 -15.0868 41.2682 79.9926 31.7193 7.95645 -7.69288 52.6908 -43.0292 -7.27395 GPRESSAVG: 304400 -14.6794 40.3275 78.4067 32.1674 7.51424 -7.93563 53.0647 -43.8779 -7.25459 TIMING: 304400 CPU: 9876.09, 0.0324543/step Wall: 9876.09, 0.0324543/step, 2.85868 hours remaining, 178.539062 MB of memory in use. ENERGY: 304400 229.5640 668.4746 724.8203 38.7358 -152745.0443 13653.6707 46.2438 0.0000 24251.0758 -113132.4594 298.4592 -137383.5352 -113080.7854 299.9750 22.5565 56.9247 398254.5459 -4.8014 -4.8066 PRESSURE: 304800 22.3159 -56.1938 -30.0425 -129.533 57.7496 80.5105 -30.8573 128.179 24.0889 GPRESSURE: 304800 80.8492 -107.995 -55.7968 -101.836 85.9826 54.3823 11.641 115.678 37.9858 PRESSAVG: 304800 -71.913 77.1211 43.9247 50.61 38.3913 11.8511 30.8776 37.4592 21.1891 GPRESSAVG: 304800 -72.664 76.8138 44.0697 50.5056 38.1669 11.7756 30.8414 37.8527 21.8053 TIMING: 304800 CPU: 9889.06, 0.0324332/step Wall: 9889.06, 0.0324332/step, 2.85322 hours remaining, 178.539062 MB of memory in use. ENERGY: 304800 261.2671 673.3150 724.7731 40.0761 -153127.9607 13811.9170 50.5823 0.0000 24191.8319 -113374.1982 297.7300 -137566.0301 -113322.8127 298.8838 34.7181 68.2725 397828.1685 -4.1109 -4.2306 PRESSURE: 305200 220.41 -7.22628 -105.235 66.8367 19.7456 155.455 -111.649 108.289 267.535 GPRESSURE: 305200 276.031 -102.216 -113.145 110.25 53.9311 92.243 -33.7456 124.135 277.395 PRESSAVG: 305200 -25.1303 17.2942 35.4916 27.5766 15.4919 -1.46198 47.4156 26.0003 0.447334 GPRESSAVG: 305200 -25.7471 17.0622 35.6503 28.6099 16.5044 -1.272 47.7814 27.1609 -0.0152536 TIMING: 305200 CPU: 9902.03, 0.0324305/step Wall: 9902.03, 0.0324305/step, 2.84938 hours remaining, 178.539062 MB of memory in use. ENERGY: 305200 254.1169 678.7247 712.8401 44.4971 -153462.8371 14044.6529 51.7491 0.0000 24443.5600 -113232.6963 300.8281 -137676.2563 -113176.2591 298.7459 169.2302 202.4523 398537.2715 -3.0637 -3.0860 PRESSURE: 305600 100.818 -47.5662 49.1523 -136.228 -175.15 -174.485 46.451 -199.649 258.1 GPRESSURE: 305600 181.447 -44.5226 30.974 -142.55 -150.728 -246.073 -86.1683 -99.8429 262.321 PRESSAVG: 305600 -14.362 42.1783 -37.0963 94.1961 -6.78421 47.2066 -15.3673 12.47 18.5214 GPRESSAVG: 305600 -13.6753 42.7574 -37.5559 93.0672 -8.03772 47.7895 -14.5799 10.8258 18.6521 TIMING: 305600 CPU: 9915.01, 0.0324518/step Wall: 9915.01, 0.0324518/step, 2.84765 hours remaining, 178.539062 MB of memory in use. ENERGY: 305600 239.4586 702.4348 711.0578 44.6916 -153086.9439 13931.8540 39.3896 0.0000 24206.7447 -113211.3128 297.9136 -137418.0575 -113156.2707 298.3668 61.2560 97.6797 399840.7689 -0.8749 -1.0203 LDB: ============= START OF LOAD BALANCING ============== 9947.92 LDB: ============== END OF LOAD BALANCING =============== 9947.92 LDB: =============== DONE WITH MIGRATION ================ 9947.92 LDB: ============= START OF LOAD BALANCING ============== 9949.55 LDB: ============== END OF LOAD BALANCING =============== 9949.55 LDB: =============== DONE WITH MIGRATION ================ 9949.55 PRESSURE: 306000 117.583 217.175 -161.2 253.327 -100.697 -33.4936 -146.424 -61.121 2.18366 GPRESSURE: 306000 201.633 114.981 -101.617 274.171 -76.6495 14.6629 -167.603 15.3725 -2.43035 PRESSAVG: 306000 -1.33137 24.3621 65.0933 17.4375 30.0854 25.7085 71.7736 6.83724 20.9761 GPRESSAVG: 306000 -1.50045 25.0425 65.8064 17.1148 30.2596 25.3815 70.6837 7.81597 20.4674 TIMING: 306000 CPU: 9928, 0.0324534/step Wall: 9928, 0.0324534/step, 2.84418 hours remaining, 178.539062 MB of memory in use. ENERGY: 306000 237.7455 717.4141 716.2470 42.5746 -153069.5276 13784.4902 42.1950 0.0000 24260.9929 -113267.8682 298.5812 -137528.8611 -113210.6862 298.6660 6.3565 40.8512 398455.9616 16.5767 16.4089 PRESSURE: 306400 -225.79 -28.8184 5.13447 -43.8553 215.62 -4.07873 -37.5913 30.3195 -124.295 GPRESSURE: 306400 -197.613 -90.13 2.58882 -1.35522 273.112 -81.2662 -45.5915 -99.5835 -98.4081 PRESSAVG: 306400 -12.677 13.8894 22.7246 17.112 63.6005 35.6745 -10.1439 -9.48185 -64.1005 GPRESSAVG: 306400 -12.8442 12.4248 22.3366 17.6686 63.4466 34.9194 -9.55643 -9.90262 -63.7626 TIMING: 306400 CPU: 9940.97, 0.0324289/step Wall: 9940.97, 0.0324289/step, 2.83843 hours remaining, 178.539062 MB of memory in use. ENERGY: 306400 221.3175 673.0569 721.8395 37.2670 -153080.2990 13725.2708 43.5567 0.0000 24289.7375 -113368.2532 298.9350 -137657.9907 -113311.9158 298.6257 -44.8215 -7.6364 398276.6799 -4.3923 -4.3867 PRESSURE: 306800 -83.3687 -77.9162 -35.6813 -2.75232 -243.477 -87.7925 18.7436 -7.56664 -318.391 GPRESSURE: 306800 -8.82594 -193.184 -31.1204 11.4525 -242.667 8.93354 8.87585 -49.1018 -299.378 PRESSAVG: 306800 -5.49308 4.37261 -11.0987 18.4528 3.70975 -30.3354 -1.5938 -34.8614 7.74418 GPRESSAVG: 306800 -5.09262 5.98497 -11.7934 18.0763 3.2111 -30.3222 -1.6049 -33.4346 8.092 TIMING: 306800 CPU: 9953.94, 0.0324424/step Wall: 9953.94, 0.0324424/step, 2.83601 hours remaining, 178.539062 MB of memory in use. ENERGY: 306800 253.5513 660.1915 708.9200 40.3694 -152789.2685 13443.3085 45.1164 0.0000 24380.0600 -113257.7514 300.0466 -137637.8115 -113201.1802 298.1684 -215.0787 -183.6237 399075.0821 1.9869 2.0702 PRESSURE: 307200 -317.182 26.221 -222.665 53.2641 -438.301 54.672 -346.321 118.537 -356.032 GPRESSURE: 307200 -304.959 40.2842 -165.973 39.708 -380.151 -15.9151 -346.284 231.191 -324.673 PRESSAVG: 307200 -21.7109 -16.8158 -60.7666 5.60814 70.5404 48.607 -58.5853 36.9889 -34.3221 GPRESSAVG: 307200 -21.8508 -16.9702 -59.6685 6.19593 71.1006 48.5567 -58.4261 36.2005 -34.4678 TIMING: 307200 CPU: 9966.92, 0.0324339/step Wall: 9966.92, 0.0324339/step, 2.83166 hours remaining, 178.539062 MB of memory in use. ENERGY: 307200 252.2921 658.4451 719.5952 37.3228 -152762.2856 13427.3332 43.3657 0.0000 24276.2124 -113347.7190 298.7685 -137623.9315 -113280.6340 299.1087 -370.5051 -336.5946 399630.4225 4.8358 4.9273 PRESSURE: 307600 269.136 22.3172 -249.947 64.6393 40.076 -229.43 -238.507 -182.368 131.198 GPRESSURE: 307600 261.058 -33.4242 -207.703 -3.43059 43.452 -146.761 -267.944 -107.492 227.109 PRESSAVG: 307600 19.3695 21.3737 -30.6199 72.2902 12.9147 12.5974 1.80002 19.2865 -23.588 GPRESSAVG: 307600 20.5762 21.9786 -31.4155 71.0611 12.5272 13.7603 2.07886 18.9517 -24.5192 TIMING: 307600 CPU: 9979.9, 0.0324461/step Wall: 9979.9, 0.0324461/step, 2.82912 hours remaining, 178.539062 MB of memory in use. ENERGY: 307600 224.1542 683.7833 724.9404 44.3521 -153384.0519 13982.2605 42.8715 0.0000 24413.5545 -113268.1354 300.4588 -137681.6899 -113212.4789 299.1809 146.8034 177.2063 397859.7318 2.8987 2.8614 LDB: ============= START OF LOAD BALANCING ============== 10012.8 LDB: ============== END OF LOAD BALANCING =============== 10012.8 LDB: =============== DONE WITH MIGRATION ================ 10012.8 LDB: ============= START OF LOAD BALANCING ============== 10014.4 LDB: ============== END OF LOAD BALANCING =============== 10014.4 LDB: =============== DONE WITH MIGRATION ================ 10014.4 PRESSURE: 308000 181.685 154.563 209.589 139.344 -35.7802 5.19875 62.0706 -28.0869 -61.9061 GPRESSURE: 308000 150.234 131.518 224.743 215.264 24.0834 17.4985 -27.6337 -30.0341 21.409 PRESSAVG: 308000 -2.63701 -32.8606 39.2895 1.02754 2.76447 12.2795 11.5416 8.20903 -30.9843 GPRESSAVG: 308000 -3.42427 -33.7284 39.2125 1.88943 3.1357 11.6931 10.7185 9.65859 -30.9008 TIMING: 308000 CPU: 9992.88, 0.0324655/step Wall: 9992.88, 0.0324655/step, 2.8272 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 308000 230.0849 692.3742 738.9273 40.2275 -152992.6401 13865.9394 45.5674 0.0000 24261.2438 -113118.2755 298.5843 -137379.5193 -113061.1548 300.0488 27.9996 65.2423 400891.4330 -10.2856 -10.3964 PRESSURE: 308400 -7.40803 65.5477 -88.1755 42.1851 -47.9799 175.141 -57.7634 157.874 64.2679 GPRESSURE: 308400 64.6819 53.8777 -51.1463 42.4482 -9.96732 163.939 -174.729 214.245 59.926 PRESSAVG: 308400 -4.76145 11.1767 47.2813 8.77437 27.9004 2.85969 7.23504 13.5443 9.95652 GPRESSAVG: 308400 -5.12566 10.4818 48.2363 9.77195 28.3727 1.8584 6.9296 13.5781 9.82304 TIMING: 308400 CPU: 10005.9, 0.0324434/step Wall: 10005.9, 0.0324434/step, 2.82167 hours remaining, 178.539062 MB of memory in use. ENERGY: 308400 253.2545 699.1297 724.6515 37.9539 -152760.6774 13777.4685 46.3146 0.0000 24094.3215 -113127.5830 296.5300 -137221.9045 -113063.3386 299.1944 2.9600 38.2135 399778.9881 11.0318 11.0234 PRESSURE: 308800 -176.81 -84.6186 -51.7956 -48.8793 -145.564 -154.963 -63.5186 -117.122 239.718 GPRESSURE: 308800 -132.725 -104.546 164.595 47.3973 -38.3025 -129.576 -166.898 -108.032 208.071 PRESSAVG: 308800 -46.7897 -5.56731 5.75801 -16.2319 44.3416 2.9936 4.39561 -10.0139 36.7141 GPRESSAVG: 308800 -46.4341 -5.95052 6.57287 -17.1687 43.7547 4.39931 4.91556 -10.9473 37.2537 TIMING: 308800 CPU: 10018.8, 0.0324504/step Wall: 10018.8, 0.0324504/step, 2.81868 hours remaining, 178.539062 MB of memory in use. ENERGY: 308800 247.7220 662.7310 725.8314 42.5993 -153000.7289 13838.0511 42.7055 0.0000 24350.9441 -113090.1445 299.6882 -137441.0886 -113026.2695 299.3585 -27.5522 12.3478 400029.1560 11.4220 11.5247 PRESSURE: 309200 -338.742 113.652 -188.748 216.903 -99.2091 67.363 -171.06 140.652 -43.3171 GPRESSURE: 309200 -319.572 166.675 -116.155 119.663 -30.4903 -30.4412 -205.296 195.402 -24.4587 PRESSAVG: 309200 -22.7165 -14.3778 -45.9621 13.59 24.022 19.0496 -30.4985 37.9894 -13.6378 GPRESSAVG: 309200 -23.0422 -13.4996 -47.0996 13.2037 24.1032 18.8859 -30.8707 37.7084 -13.2188 TIMING: 309200 CPU: 10031.8, 0.032458/step Wall: 10031.8, 0.032458/step, 2.81573 hours remaining, 178.539062 MB of memory in use. ENERGY: 309200 248.9067 660.9155 716.3576 41.4532 -152743.9763 13605.3651 45.7253 0.0000 24207.4391 -113217.8138 297.9221 -137425.2529 -113161.1457 299.0000 -160.4227 -124.8403 398548.9981 -4.1108 -4.0526 PRESSURE: 309600 -65.5454 -154.894 46.7492 -182.651 -235.41 -115.259 101.045 -75.6088 112.365 GPRESSURE: 309600 -32.7536 -168.01 56.8391 -163.63 -220.373 -98.1088 26.4747 -82.446 175.737 PRESSAVG: 309600 -20.5739 -21.3415 48.1642 -9.02129 23.4368 7.94859 38.4185 42.8381 31.8642 GPRESSAVG: 309600 -20.0044 -20.699 47.479 -7.65381 22.5469 8.18192 39.6273 43.1207 31.5968 TIMING: 309600 CPU: 10044.8, 0.0324631/step Wall: 10044.8, 0.0324631/step, 2.81257 hours remaining, 178.539062 MB of memory in use. ENERGY: 309600 236.8979 703.0388 723.7619 38.0388 -153028.0060 13645.2793 42.2167 0.0000 24434.7096 -113204.0630 300.7191 -137638.7726 -113149.0570 299.3974 -62.8638 -25.7964 398216.6273 11.5757 11.3798 LDB: ============= START OF LOAD BALANCING ============== 10077.7 LDB: ============== END OF LOAD BALANCING =============== 10077.7 LDB: =============== DONE WITH MIGRATION ================ 10077.7 LDB: ============= START OF LOAD BALANCING ============== 10079.3 LDB: ============== END OF LOAD BALANCING =============== 10079.3 LDB: =============== DONE WITH MIGRATION ================ 10079.3 PRESSURE: 310000 11.1696 34.0612 24.0827 84.3104 75.4508 -263.593 -59.9255 -267.253 349.571 GPRESSURE: 310000 109.68 67.5171 -7.09944 100.874 75.555 -209.766 -48.6388 -211.254 356.276 PRESSAVG: 310000 48.6813 19.1596 3.64826 30.299 -51.3031 -35.8584 -21.6124 -33.7719 8.04205 GPRESSAVG: 310000 47.9586 18.0135 3.81254 30.1464 -50.0594 -36.0799 -20.6972 -33.6697 7.2611 TIMING: 310000 CPU: 10057.8, 0.0324777/step Wall: 10057.8, 0.0324777/step, 2.81022 hours remaining, 178.539062 MB of memory in use. ENERGY: 310000 215.4825 703.6462 719.2407 40.2884 -153318.3202 13905.3682 44.4257 0.0000 24338.4789 -113351.3895 299.5348 -137689.8684 -113297.1431 299.1400 145.3972 180.5037 397674.8757 1.8068 1.7201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 310400 -45.0945 -67.9347 39.7169 -111.86 -13.7043 21.1377 16.0521 1.39912 -176.103 GPRESSURE: 310400 8.61735 -101.23 115.441 -82.8233 60.9389 160.439 -80.5109 50.022 -179.031 PRESSAVG: 310400 -9.2063 -49.5787 14.1614 -37.0833 -2.69591 -32.6409 -30.1884 -21.3849 -10.657 GPRESSAVG: 310400 -8.83955 -49.5467 13.8508 -37.8811 -3.65098 -32.3235 -32.0301 -21.6454 -9.71711 TIMING: 310400 CPU: 10070.9, 0.0327505/step Wall: 10070.9, 0.0327505/step, 2.83019 hours remaining, 178.539062 MB of memory in use. ENERGY: 310400 233.2610 696.2741 702.1266 34.5139 -153227.7025 13746.0862 42.8030 0.0000 24297.4059 -113475.2317 299.0293 -137772.6375 -113420.8784 298.2214 -78.3006 -36.4917 398593.1657 -7.5197 -7.4025 PRESSURE: 310800 -270.028 21.3132 -33.1634 -26.046 96.7521 44.1662 -7.90132 44.7757 -46.2088 GPRESSURE: 310800 -235.691 -20.7626 -43.256 3.06983 83.675 32.5672 -72.6396 7.75781 33.0703 PRESSAVG: 310800 -4.11764 14.0562 37.6921 20.2462 -43.4596 5.51099 39.969 9.78781 55.714 GPRESSAVG: 310800 -4.6164 16.0522 37.7875 19.7504 -43.3246 4.1924 39.8669 10.3829 56.2314 TIMING: 310800 CPU: 10083.9, 0.0324626/step Wall: 10083.9, 0.0324626/step, 2.80171 hours remaining, 178.539062 MB of memory in use. ENERGY: 310800 230.0800 701.5934 714.1752 45.6351 -153049.0965 13681.9567 34.4299 0.0000 24278.4904 -113362.7359 298.7966 -137641.2263 -113301.8997 299.1321 -73.1614 -39.6484 398061.8046 2.7123 2.7635 PRESSURE: 311200 -161.535 32.3329 -172.844 -27.9581 118.559 3.4989 -105.305 161.375 216.582 GPRESSURE: 311200 -103.089 -72.8821 -172.553 57.4856 166.367 -42.0644 -65.2332 152.846 222.222 PRESSAVG: 311200 -55.1829 32.7446 -40.313 23.0157 11.9001 52.1386 -18.287 41.4207 16.5873 GPRESSAVG: 311200 -55.5182 31.0197 -40.7168 24.2105 12.8541 52.2423 -17.7767 40.9696 16.4542 TIMING: 311200 CPU: 10096.9, 0.0324354/step Wall: 10096.9, 0.0324354/step, 2.79575 hours remaining, 178.539062 MB of memory in use. ENERGY: 311200 238.5849 721.7905 707.8422 39.2442 -153216.5556 13926.9402 49.7653 0.0000 24214.2455 -113318.1428 298.0059 -137532.3883 -113259.0117 298.5308 57.8688 95.1667 397231.7806 -8.8985 -8.7367 PRESSURE: 311600 -211.249 -191.445 71.8221 -180.509 -88.5515 -213.062 74.8092 -181.157 -25.4405 GPRESSURE: 311600 -202.087 -151.283 104.394 -148.318 -68.3158 -212.942 73.3457 -104.842 65.3464 PRESSAVG: 311600 -12.6322 -4.78936 -31.3361 3.52346 17.3369 -12.6874 -43.5271 17.8916 -9.27393 GPRESSAVG: 311600 -12.3033 -3.66582 -31.1926 3.15379 17.6837 -13.3494 -43.4812 18.178 -9.57934 TIMING: 311600 CPU: 10109.8, 0.032438/step Wall: 10109.8, 0.032438/step, 2.79237 hours remaining, 178.539062 MB of memory in use. ENERGY: 311600 236.7011 719.4870 715.9500 41.0705 -152921.0166 13593.0038 41.5154 0.0000 24256.2800 -113317.0087 298.5232 -137573.2887 -113259.6067 298.3417 -108.4138 -68.3522 398384.2317 -1.5231 -1.3996 LDB: ============= START OF LOAD BALANCING ============== 10142.7 LDB: ============== END OF LOAD BALANCING =============== 10142.7 LDB: =============== DONE WITH MIGRATION ================ 10142.7 LDB: ============= START OF LOAD BALANCING ============== 10144.4 LDB: ============== END OF LOAD BALANCING =============== 10144.4 LDB: =============== DONE WITH MIGRATION ================ 10144.4 PRESSURE: 312000 108.479 -10.9597 76.0547 -35.7817 -62.9578 71.256 81.4955 20.6251 -26.8866 GPRESSURE: 312000 157.836 -50.2448 102.601 -64.7819 -28.5098 64.8554 32.7273 -1.47216 -3.62706 PRESSAVG: 312000 -10.6426 -36.6312 -11.1025 -25.8841 7.78249 -36.1714 2.91069 -32.2068 26.7675 GPRESSAVG: 312000 -10.0812 -37.3214 -10.7012 -24.6583 7.07044 -36.0653 2.59225 -32.263 27.2931 TIMING: 312000 CPU: 10122.8, 0.0324574/step Wall: 10122.8, 0.0324574/step, 2.79044 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 312000 257.4493 632.2713 724.2861 37.3552 -153320.5939 13873.7189 43.8191 0.0000 24349.8577 -113401.8363 299.6749 -137751.6940 -113340.8806 298.3800 6.2115 41.8997 397164.3588 7.9691 8.0941 PRESSURE: 312400 177.209 -40.1917 12.1565 -45.6963 169.628 106.01 -35.773 53.885 47.7979 GPRESSURE: 312400 169.608 -85.0363 48.2521 -51.6462 191.617 56.4593 -109.737 76.367 137.804 PRESSAVG: 312400 -0.379343 -1.52581 39.892 -14.0378 -7.02466 58.2469 24.9485 59.03 -0.868004 GPRESSAVG: 312400 0.349935 -1.55834 39.953 -15.4135 -7.49718 59.0114 25.8682 59.4922 -1.29834 TIMING: 312400 CPU: 10135.8, 0.032449/step Wall: 10135.8, 0.032449/step, 2.78611 hours remaining, 178.539062 MB of memory in use. ENERGY: 312400 226.2126 687.9590 739.3239 39.8399 -153311.0141 13939.0227 44.4372 0.0000 24246.4897 -113387.7291 298.4027 -137634.2188 -113330.4210 297.9302 131.5447 166.3429 396966.4063 -2.7573 -2.8152 PRESSURE: 312800 -31.2238 68.8527 -148.216 50.7439 -200.524 -20.5662 -118.722 -56.5783 -264.444 GPRESSURE: 312800 17.2342 83.7535 -72.7139 -17.6629 -165.909 -35.0824 -146.135 3.26258 -239.765 PRESSAVG: 312800 32.3469 -6.22818 -13.0122 -31.0248 21.8661 -34.5105 -36.274 -44.2786 -50.6955 GPRESSAVG: 312800 32.2537 -6.43939 -13.1733 -31.0077 21.8183 -34.5075 -37.3639 -43.8146 -50.627 TIMING: 312800 CPU: 10148.8, 0.0324406/step Wall: 10148.8, 0.0324406/step, 2.78178 hours remaining, 178.539062 MB of memory in use. ENERGY: 312800 228.4618 689.8072 726.3845 41.9675 -153120.2317 13520.5526 45.1312 0.0000 24345.7334 -113522.1936 299.6241 -137867.9270 -113456.1644 298.6585 -165.3973 -129.4798 396868.7203 1.1725 1.1483 PRESSURE: 313200 -62.4076 -233.205 -13.1059 -219.557 -91.2251 97.2857 -30.6652 136.949 -138.333 GPRESSURE: 313200 -21.337 -225.196 -37.0721 -180.589 -54.7021 32.3284 -49.2015 223.323 -115.374 PRESSAVG: 313200 -1.38116 -71.4896 -38.6334 -78.907 19.6814 -7.09825 -30.0832 -22.9022 5.48645 GPRESSAVG: 313200 -2.22959 -70.7222 -38.0203 -79.2481 20.7749 -6.76375 -29.9297 -24.5625 5.0908 TIMING: 313200 CPU: 10161.8, 0.0324547/step Wall: 10161.8, 0.0324547/step, 2.77938 hours remaining, 178.539062 MB of memory in use. ENERGY: 313200 211.1160 687.8976 725.6404 40.1899 -153080.8472 13585.1161 46.7868 0.0000 24235.6544 -113548.4458 298.2694 -137784.1003 -113493.3867 298.1285 -97.3219 -63.8045 398179.5438 7.9289 7.8787 PRESSURE: 313600 64.0369 -102.52 -209.7 -70.554 86.9865 73.39 -179.286 77.9602 -65.9365 GPRESSURE: 313600 88.9772 -139.711 -253.642 -27.8354 136.821 61.8832 -122.897 109.009 -35.2954 PRESSAVG: 313600 -19.3573 15.7328 -31.0531 15.694 -5.66106 18.7378 21.9284 34.4105 29.4984 GPRESSAVG: 313600 -19.7659 14.465 -31.0963 16.6466 -6.06702 18.3862 22.0585 35.3656 30.3346 TIMING: 313600 CPU: 10174.7, 0.032466/step Wall: 10174.7, 0.032466/step, 2.77674 hours remaining, 178.539062 MB of memory in use. ENERGY: 313600 254.4516 669.4153 721.0251 41.1318 -153261.5213 13877.9501 39.6281 0.0000 24184.7389 -113473.1805 297.6427 -137657.9194 -113411.3189 298.2013 28.3623 63.5009 398064.8814 1.4934 1.5006 LDB: ============= START OF LOAD BALANCING ============== 10207.7 LDB: ============== END OF LOAD BALANCING =============== 10207.7 LDB: =============== DONE WITH MIGRATION ================ 10207.7 LDB: ============= START OF LOAD BALANCING ============== 10209.3 LDB: ============== END OF LOAD BALANCING =============== 10209.3 LDB: =============== DONE WITH MIGRATION ================ 10209.3 PRESSURE: 314000 -21.7649 183.744 0.918669 184.731 -39.0772 -79.5571 34.8594 -28.2504 37.3567 GPRESSURE: 314000 72.1779 90.5127 59.2495 178.986 -22.6765 -63.39 -74.1239 -32.5621 34.6593 PRESSAVG: 314000 -19.525 50.1514 -24.1993 53.6443 -4.80759 9.22734 -1.89558 9.51412 46.3591 GPRESSAVG: 314000 -18.9172 50.5295 -24.3911 52.8821 -5.0727 9.18788 -1.99059 9.77638 45.8618 TIMING: 314000 CPU: 10187.7, 0.0324587/step Wall: 10187.7, 0.0324587/step, 2.77251 hours remaining, 178.539062 MB of memory in use. ENERGY: 314000 242.4864 703.0650 735.7743 46.5167 -153530.5249 13972.2133 46.3515 0.0000 24238.0622 -113546.0556 298.2990 -137784.1177 -113489.7945 297.6359 -7.8285 28.0536 399240.1737 7.3422 7.2906 PRESSURE: 314400 246.309 272.075 24.1949 301.774 63.1649 99.3478 -52.5518 36.9418 157.488 GPRESSURE: 314400 323.836 236.392 100.416 339.727 52.9108 20.2107 -69.2489 27.4435 193.146 PRESSAVG: 314400 -3.1816 4.32697 56.6918 24.946 -82.3135 43.3552 73.042 24.5709 53.472 GPRESSAVG: 314400 -3.46331 4.47322 57.7799 25.5889 -82.4081 43.2666 73.0841 24.5206 53.7979 TIMING: 314400 CPU: 10200.7, 0.0324512/step Wall: 10200.7, 0.0324512/step, 2.76827 hours remaining, 178.539062 MB of memory in use. ENERGY: 314400 233.4720 706.9061 725.3552 44.9902 -153524.5371 14036.9603 40.2900 0.0000 24156.4624 -113580.1009 297.2947 -137736.5633 -113526.8119 297.7623 155.6541 189.9644 398399.4045 -10.6744 -10.6912 PRESSURE: 314800 127.214 92.0442 -2.28116 164.173 -20.9995 81.0766 -20.2059 35.4351 -16.0106 GPRESSURE: 314800 187.322 82.6349 -32.8254 251.089 54.3217 90.2067 -57.4902 59.1506 -47.8607 PRESSAVG: 314800 7.18273 2.75241 13.665 1.40893 1.78844 8.5337 5.7619 13.9033 6.32295 GPRESSAVG: 314800 6.48526 1.76899 13.1732 1.23842 1.4005 8.00174 6.60961 14.3138 7.32318 TIMING: 314800 CPU: 10213.7, 0.0324817/step Wall: 10213.7, 0.0324817/step, 2.76726 hours remaining, 178.539062 MB of memory in use. ENERGY: 314800 239.2744 677.9923 715.1843 44.0673 -153895.7818 14014.6076 42.5579 0.0000 24572.0012 -113590.0968 302.4088 -138162.0980 -113529.0398 297.4696 30.0680 64.5942 397734.9212 5.0980 5.0696 PRESSURE: 315200 -198.134 82.8341 38.8874 80.1263 -44.9337 13.2948 -1.6639 -37.8967 -203.565 GPRESSURE: 315200 -207.078 120.482 155.667 27.84 20.7425 5.51996 -43.1935 -164.902 -157.84 PRESSAVG: 315200 28.0063 8.12094 6.71041 2.66655 -48.5677 -30.4169 23.8735 0.986464 12.452 GPRESSAVG: 315200 28.8641 9.08719 5.99867 1.86948 -48.8721 -28.3968 23.4924 -0.624415 12.1283 TIMING: 315200 CPU: 10226.7, 0.0324549/step Wall: 10226.7, 0.0324549/step, 2.76137 hours remaining, 178.539062 MB of memory in use. ENERGY: 315200 250.5315 683.6444 724.5236 42.2829 -152961.5410 13509.3818 41.8111 0.0000 24253.0856 -113456.2801 298.4839 -137709.3657 -113395.8858 298.8228 -148.8773 -114.7253 398055.4139 -2.7031 -2.6266 PRESSURE: 315600 -9.53446 -24.1137 -45.9106 -44.1984 148.794 90.6376 -29.2439 76.4024 27.2974 GPRESSURE: 315600 45.3547 -121.906 -155.348 -11.5888 136.955 159.411 1.47924 172.622 94.3979 PRESSAVG: 315600 -31.9809 -6.33096 -21.1418 7.68462 -26.7153 18.9048 3.9579 26.4957 22.5963 GPRESSAVG: 315600 -32.6582 -7.71568 -21.4552 8.0095 -26.2511 18.3471 4.30075 27.1464 23.0889 TIMING: 315600 CPU: 10239.7, 0.0324783/step Wall: 10239.7, 0.0324783/step, 2.75976 hours remaining, 178.539062 MB of memory in use. ENERGY: 315600 237.0597 700.2412 722.0319 41.9970 -153077.1968 13762.3064 43.5611 0.0000 24257.9770 -113312.0225 298.5441 -137569.9995 -113250.9881 298.0379 55.5189 92.2360 397588.8732 -12.0333 -11.9401 LDB: ============= START OF LOAD BALANCING ============== 10272.6 LDB: ============== END OF LOAD BALANCING =============== 10272.6 LDB: =============== DONE WITH MIGRATION ================ 10272.6 LDB: ============= START OF LOAD BALANCING ============== 10274.2 LDB: ============== END OF LOAD BALANCING =============== 10274.2 LDB: =============== DONE WITH MIGRATION ================ 10274.2 PRESSURE: 316000 -520.36 -24.2313 -40.4284 1.61793 116.451 60.4633 -53.2028 24.558 -24.136 GPRESSURE: 316000 -479.385 -35.7079 -119.565 46.2649 140.545 79.9882 -39.1681 -29.435 9.88291 PRESSAVG: 316000 -34.909 -50.0745 -10.8015 -52.4806 34.5609 -2.79644 -35.8486 -13.4818 24.8017 GPRESSAVG: 316000 -34.4977 -49.7091 -10.9375 -52.2591 33.963 -2.8212 -36.0159 -13.6446 24.9986 TIMING: 316000 CPU: 10252.7, 0.0324659/step Wall: 10252.7, 0.0324659/step, 2.75509 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316000 224.1646 662.0366 721.9638 35.7744 -152928.5089 13599.4871 44.5993 0.0000 24258.6012 -113381.8821 298.5518 -137640.4832 -113326.2541 298.9376 -142.6820 -109.6522 398629.2583 8.1512 8.1546 PRESSURE: 316400 69.6188 -19.1339 -35.4698 -28.5685 98.8121 -96.0026 -13.1315 -137.36 45.987 GPRESSURE: 316400 92.6442 -116.564 62.8426 -32.9442 121.981 -149.592 -47.9451 -94.4909 93.1017 PRESSAVG: 316400 22.0216 0.836362 5.06696 -19.5077 -32.8221 -9.02582 -17.0052 -3.06501 -7.94485 GPRESSAVG: 316400 21.7241 0.496776 4.84823 -19.6947 -32.2993 -9.9298 -17.8747 -2.26894 -8.68251 TIMING: 316400 CPU: 10265.6, 0.0324527/step Wall: 10265.6, 0.0324527/step, 2.75037 hours remaining, 178.539062 MB of memory in use. ENERGY: 316400 251.3285 687.4565 709.2235 49.1860 -153115.5596 13825.9917 45.0376 0.0000 24420.6308 -113126.7051 300.5459 -137547.3359 -113076.1819 298.9655 71.4726 102.5756 398301.2130 -6.2485 -6.4193 PRESSURE: 316800 -1.37269 172.989 -108.067 91.6801 -298.038 10.8673 -121.844 8.7537 -132.461 GPRESSURE: 316800 -8.07326 192.217 -33.0163 25.923 -236.175 66.3496 -218.884 -58.3153 -83.6244 PRESSAVG: 316800 7.26482 26.7596 -29.8131 16.5204 -30.0175 5.98857 -15.1394 25.2024 35.8874 GPRESSAVG: 316800 7.10468 27.2543 -28.6973 17.2707 -29.4921 7.77566 -14.0144 24.012 35.5819 TIMING: 316800 CPU: 10278.6, 0.032453/step Wall: 10278.6, 0.032453/step, 2.74678 hours remaining, 178.539062 MB of memory in use. ENERGY: 316800 222.0976 698.4106 706.6433 37.3193 -152953.7712 13626.1181 44.4033 0.0000 24362.7016 -113256.0774 299.8329 -137618.7790 -113197.4977 299.9590 -143.9571 -109.2909 399157.7795 4.3783 4.3982 PRESSURE: 317200 -199.978 156.762 -71.8692 146.813 15.6341 -78.4483 -82.3659 14.6705 -129.601 GPRESSURE: 317200 -189.802 326.345 -58.9265 111.043 74.6593 -150.492 -80.4462 66.6727 -87.8284 PRESSAVG: 317200 39.1578 16.2171 -22.7531 12.0661 -45.5279 -33.1085 8.1103 -17.6554 -10.9391 GPRESSAVG: 317200 38.8899 15.6323 -23.3487 13.1697 -45.6563 -34.5849 7.64663 -16.6626 -10.4703 TIMING: 317200 CPU: 10291.6, 0.0324579/step Wall: 10291.6, 0.0324579/step, 2.74359 hours remaining, 178.539062 MB of memory in use. ENERGY: 317200 252.4473 685.6132 725.6153 41.4618 -152969.1129 13652.9406 54.2471 0.0000 24243.1800 -113313.6076 298.3620 -137556.7876 -113251.3897 298.3419 -104.6486 -67.6571 399872.5335 -5.7697 -5.7456 PRESSURE: 317600 -35.6156 -78.4143 25.2708 -48.4455 -43.8318 161.127 60.5407 103.883 -219.853 GPRESSURE: 317600 -11.948 -139.614 30.0553 81.9373 -39.5053 228.322 166.505 84.8377 -166.595 PRESSAVG: 317600 -2.19084 -9.79278 49.1261 -23.8006 -6.72574 -46.5908 8.69359 -27.8665 43.2283 GPRESSAVG: 317600 -1.96599 -8.86017 48.8059 -24.2148 -6.62343 -45.3124 8.18949 -27.5805 42.9018 TIMING: 317600 CPU: 10304.6, 0.0324478/step Wall: 10304.6, 0.0324478/step, 2.73913 hours remaining, 178.539062 MB of memory in use. ENERGY: 317600 223.8746 667.2912 735.8796 48.5928 -152725.2300 13604.8476 50.0755 0.0000 24232.8583 -113161.8104 298.2350 -137394.6687 -113103.8356 299.1329 -99.7669 -72.6828 399688.0229 11.4372 11.4375 LDB: ============= START OF LOAD BALANCING ============== 10337.5 LDB: ============== END OF LOAD BALANCING =============== 10337.5 LDB: =============== DONE WITH MIGRATION ================ 10337.5 LDB: ============= START OF LOAD BALANCING ============== 10339.1 LDB: ============== END OF LOAD BALANCING =============== 10339.1 LDB: =============== DONE WITH MIGRATION ================ 10339.1 PRESSURE: 318000 -2.29364 261.606 -86.8111 191.906 -181.337 29.8084 -88.7561 7.25112 130.943 GPRESSURE: 318000 -64.5078 259.461 -20.5617 208.422 -50.6816 70.594 -223.19 31.4814 167.567 PRESSAVG: 318000 -75.0037 -12.0995 -52.1668 -2.49915 11.5562 -51.1816 -23.8898 -67.3696 49.5874 GPRESSAVG: 318000 -74.2009 -12.6164 -52.9716 -3.35708 10.9387 -52.4523 -22.5349 -67.5676 49.1294 TIMING: 318000 CPU: 10317.6, 0.0324668/step Wall: 10317.6, 0.0324668/step, 2.73713 hours remaining, 178.539062 MB of memory in use. ENERGY: 318000 240.7455 697.0064 709.9724 39.2826 -153063.8404 13766.3092 45.4658 0.0000 24448.6643 -113116.3941 300.8909 -137565.0584 -113053.3728 299.0966 -17.5624 17.4593 399341.2993 -4.6200 -4.7110 PRESSURE: 318400 -331.011 13.0323 252.718 31.0882 -82.8095 54.3089 234.226 24.7427 -207.95 GPRESSURE: 318400 -277.923 0.703188 326.527 27.0613 -116.128 155.219 137.631 33.8096 -124.872 PRESSAVG: 318400 -21.3394 -11.2257 22.3857 -16.02 5.83611 29.8564 26.0867 -6.7147 11.3128 GPRESSAVG: 318400 -22.4977 -10.6292 23.5818 -16.6524 6.26001 30.6242 24.7048 -7.53369 12.8077 TIMING: 318400 CPU: 10330.5, 0.0324546/step Wall: 10330.5, 0.0324546/step, 2.7325 hours remaining, 178.539062 MB of memory in use. ENERGY: 318400 233.5587 685.6845 708.3541 34.8827 -152902.8070 13568.7717 48.1516 0.0000 24250.4770 -113372.9267 298.4518 -137623.4037 -113316.2282 299.3091 -207.2568 -172.9742 399638.6472 -1.3969 -1.1434 PRESSURE: 318800 228.214 -55.3463 101.875 -85.7124 31.9037 -69.0137 112.143 -129.88 -52.9897 GPRESSURE: 318800 235.313 -120.18 -0.750802 -29.8374 98.4577 -30.5246 163.966 -68.6958 -12.1826 PRESSAVG: 318800 7.23124 31.2502 4.42547 23.4011 7.02052 -18.7268 5.32584 -38.7964 -24.6166 GPRESSAVG: 318800 8.13045 30.6327 3.83574 24.4161 6.24811 -18.6426 5.89855 -38.1352 -24.743 TIMING: 318800 CPU: 10343.5, 0.0324452/step Wall: 10343.5, 0.0324452/step, 2.7281 hours remaining, 178.539062 MB of memory in use. ENERGY: 318800 224.4591 653.7122 726.0402 36.0529 -153249.7208 13800.3378 45.1468 0.0000 24379.4968 -113384.4750 300.0396 -137763.9718 -113328.6446 299.3651 69.0428 107.1961 397467.4246 -3.4549 -3.4548 PRESSURE: 319200 -154.311 244.084 -213.79 235.489 142.197 79.1116 -109.854 125.533 -48.3315 GPRESSURE: 319200 -103.841 202.724 -189.307 351.845 127.128 150.902 -100.071 78.8569 14.6474 PRESSAVG: 319200 -0.877707 -14.0425 -26.1282 -21.9062 37.3054 34.4123 -28.6097 21.0545 -6.25025 GPRESSAVG: 319200 -1.65445 -14.144 -25.6498 -21.4589 38.3206 35.175 -29.0003 21.3441 -6.03462 TIMING: 319200 CPU: 10356.5, 0.0324721/step Wall: 10356.5, 0.0324721/step, 2.72675 hours remaining, 178.539062 MB of memory in use. ENERGY: 319200 221.5366 701.2293 713.3464 41.3066 -153082.3535 13735.4546 46.3433 0.0000 24465.1786 -113157.9581 301.0941 -137623.1367 -113094.7629 300.0598 -20.1485 12.6447 397581.0805 10.0592 10.2105 PRESSURE: 319600 114.393 -151.786 42.7019 -218.169 72.5363 -72.9621 18.7811 -32.6807 -109.377 GPRESSURE: 319600 131.322 -114.324 -55.5244 -167.843 78.5944 -38.9816 46.5113 -193.124 -31.6376 PRESSAVG: 319600 -40.5345 11.8277 31.0298 -13.2189 7.96224 -21.461 41.3965 -19.1108 35.13 GPRESSAVG: 319600 -40.0156 12.0085 29.5114 -14.7402 7.65164 -21.2477 41.5745 -20.0218 34.7836 TIMING: 319600 CPU: 10369.5, 0.0324427/step Wall: 10369.5, 0.0324427/step, 2.72068 hours remaining, 178.539062 MB of memory in use. ENERGY: 319600 249.3324 678.5845 722.4578 39.3002 -153299.0314 13848.3567 45.2322 0.0000 24441.0633 -113274.7044 300.7973 -137715.7677 -113215.4150 300.1442 25.8507 59.4263 398812.4857 0.8526 0.8065 LDB: ============= START OF LOAD BALANCING ============== 10402.4 LDB: ============== END OF LOAD BALANCING =============== 10402.4 LDB: =============== DONE WITH MIGRATION ================ 10402.4 LDB: ============= START OF LOAD BALANCING ============== 10404 LDB: ============== END OF LOAD BALANCING =============== 10404 LDB: =============== DONE WITH MIGRATION ================ 10404 PRESSURE: 320000 250.968 6.42054 -137.44 -6.58013 74.1493 208.976 -63.7953 265.948 252.652 GPRESSURE: 320000 300.596 -23.825 -95.0766 1.67174 132.47 159.854 -171.616 256.161 245.592 PRESSAVG: 320000 -31.9131 -37.2846 -10.1265 -24.9236 12.646 -32.6462 0.709183 -2.6732 27.6928 GPRESSAVG: 320000 -32.7559 -36.4847 -8.76672 -23.9949 12.205 -33.2063 -0.265946 -1.99374 29.3052 TIMING: 320000 CPU: 10382.5, 0.0324584/step Wall: 10382.5, 0.0324584/step, 2.71839 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 245.4891 701.0531 719.6910 38.1579 -153468.9312 13952.6489 44.7599 0.0000 24533.9886 -113233.1428 301.9410 -137767.1314 -113174.0632 299.7663 192.5898 226.2191 397824.7711 2.8086 2.9181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 320400 -77.5277 43.5685 -78.4527 73.8045 75.6237 -174.195 -31.3381 -221.666 118.663 GPRESSURE: 320400 7.83508 87.5813 -55.0562 95.7076 111.616 -152.837 -34.2357 -158.831 99.2193 PRESSAVG: 320400 40.5419 30.0325 61.3118 8.91571 -9.07734 54.7819 27.7952 35.4012 31.2022 GPRESSAVG: 320400 40.9921 29.3387 61.6514 9.27577 -8.54956 55.5502 28.0184 35.7964 29.8951 TIMING: 320400 CPU: 10395.6, 0.0327804/step Wall: 10395.6, 0.0327804/step, 2.74172 hours remaining, 178.539062 MB of memory in use. ENERGY: 320400 229.8429 685.6740 732.0608 43.8658 -152928.0745 13814.5962 50.2479 0.0000 24133.6453 -113238.1415 297.0139 -137371.7868 -113179.6312 299.1173 38.9196 72.8900 398267.0215 20.8889 20.7792 PRESSURE: 320800 369.373 -98.9687 51.7691 -80.7349 -361.801 -123.881 -58.7673 -145.626 -143.745 GPRESSURE: 320800 398.684 -175.241 -13.4915 -61.6739 -303.361 -143.77 51.2292 -164.434 -127.502 PRESSAVG: 320800 102.862 -2.08244 -35.4704 -1.13806 -21.101 53.8867 -34.957 58.078 -75.2821 GPRESSAVG: 320800 102.381 -1.96458 -35.8083 -0.238975 -21.3605 53.0451 -34.3961 56.3072 -74.6827 TIMING: 320800 CPU: 10408.6, 0.0324659/step Wall: 10408.6, 0.0324659/step, 2.7118 hours remaining, 178.539062 MB of memory in use. ENERGY: 320800 241.1743 734.9402 743.1958 42.5191 -152966.2296 13702.0561 44.9724 0.0000 24355.3960 -113101.9757 299.7430 -137457.3717 -113042.8866 300.0174 -45.3909 -10.7265 398938.3220 2.1594 2.1126 PRESSURE: 321200 -324.26 77.2267 -264.601 118.79 -147.716 42.9035 -214.811 39.9731 -54.4465 GPRESSURE: 321200 -276.9 50.2509 -303.212 112.118 -125.608 -28.6067 -193.03 7.06622 -20.3802 PRESSAVG: 321200 8.46506 62.0661 30.6992 64.8447 -19.2791 -13.5553 8.42339 -52.237 19.0453 GPRESSAVG: 321200 8.05501 62.7624 30.8567 63.6328 -18.624 -13.0659 8.00568 -51.2841 18.422 TIMING: 321200 CPU: 10421.6, 0.0324555/step Wall: 10421.6, 0.0324555/step, 2.70733 hours remaining, 178.539062 MB of memory in use. ENERGY: 321200 227.1958 694.0430 729.9397 35.4025 -152707.1645 13518.1717 39.2344 0.0000 24278.9000 -113184.2774 298.8016 -137463.1773 -113128.2057 299.7806 -175.4742 -140.9627 399983.0547 2.7438 2.6177 PRESSURE: 321600 -150.773 254.902 -64.0131 308.748 147.493 -72.1297 -60.004 -60.3251 -228.482 GPRESSURE: 321600 -65.2319 303.388 -85.7542 194.03 214.46 -40.5054 19.4054 -75.1108 -273.255 PRESSAVG: 321600 -36.1342 24.7025 6.00247 36.1348 -3.9939 -44.6767 35.9894 -23.7132 -6.2271 GPRESSAVG: 321600 -35.2465 24.047 5.84597 35.5054 -4.77756 -45.8093 35.463 -23.2269 -6.16145 TIMING: 321600 CPU: 10434.5, 0.0324579/step Wall: 10434.5, 0.0324579/step, 2.70393 hours remaining, 178.539062 MB of memory in use. ENERGY: 321600 268.4716 689.1457 727.1322 35.4626 -152743.1575 13669.5011 37.9118 0.0000 24099.1639 -113216.3688 296.5896 -137315.5327 -113160.4094 299.1099 -77.2540 -41.3423 399247.8886 -15.4517 -15.3952 LDB: ============= START OF LOAD BALANCING ============== 10467.5 LDB: ============== END OF LOAD BALANCING =============== 10467.5 LDB: =============== DONE WITH MIGRATION ================ 10467.5 LDB: ============= START OF LOAD BALANCING ============== 10469.1 LDB: ============== END OF LOAD BALANCING =============== 10469.1 LDB: =============== DONE WITH MIGRATION ================ 10469.1 PRESSURE: 322000 83.4495 56.808 137.426 54.908 -35.2873 49.8228 120.226 16.542 -80.184 GPRESSURE: 322000 172.426 41.911 126.239 14.4469 -54.5924 -57.3995 81.1311 70.8099 -48.6822 PRESSAVG: 322000 11.8715 4.31212 65.9898 23.2516 1.3213 -14.9276 13.5196 -27.5473 -1.7068 GPRESSAVG: 322000 11.7195 4.1961 66.0628 23.7259 0.987987 -12.4795 13.8841 -27.8975 -1.06389 TIMING: 322000 CPU: 10447.5, 0.0324542/step Wall: 10447.5, 0.0324542/step, 2.70001 hours remaining, 178.539062 MB of memory in use. ENERGY: 322000 221.7020 736.9322 723.7148 38.0028 -152940.8529 13679.5778 39.3036 0.0000 24446.6498 -113054.9699 300.8661 -137501.6197 -112996.8319 300.1175 -10.6739 23.0506 400008.1823 3.8287 3.8812 PRESSURE: 322400 -233.308 111.545 -106.822 199.283 -135.626 208.478 -101.039 238.696 -201.636 GPRESSURE: 322400 -218.792 141.961 -187.922 162.115 -92.6842 164.078 -69.2806 292.585 -132.202 PRESSAVG: 322400 -3.29884 17.1201 34.8574 -4.42708 18.8433 -16.7082 10.0261 0.783962 -19.8842 GPRESSAVG: 322400 -3.63229 18.3915 35.6245 -5.18294 19.292 -17.9847 10.6342 0.954281 -20.235 TIMING: 322400 CPU: 10460.5, 0.0324475/step Wall: 10460.5, 0.0324475/step, 2.69585 hours remaining, 178.539062 MB of memory in use. ENERGY: 322400 264.3839 677.1733 720.4798 45.4779 -152574.5098 13520.1941 45.8789 0.0000 24376.0957 -112924.8262 299.9978 -137300.9219 -112867.3326 299.9988 -190.1899 -147.8929 397981.6926 -1.4466 -1.5251 PRESSURE: 322800 -6.48225 -35.9866 75.9213 20.3178 -27.6836 -55.4996 67.6708 -99.314 -88.1 GPRESSURE: 322800 3.18432 -7.43656 91.5617 11.909 73.804 -94.9067 37.8451 -48.7777 -99.2659 PRESSAVG: 322800 14.1694 -40.1215 15.6201 -28.1756 -62.3817 52.5513 7.73064 36.92 9.19421 GPRESSAVG: 322800 14.2812 -42.5052 14.5017 -27.0249 -62.5852 52.5182 7.55038 37.6222 9.26081 TIMING: 322800 CPU: 10473.5, 0.0324531/step Wall: 10473.5, 0.0324531/step, 2.6927 hours remaining, 178.539062 MB of memory in use. ENERGY: 322800 237.0526 681.5625 733.1366 45.7197 -152688.4471 13628.4001 41.5747 0.0000 24362.3873 -112958.6136 299.8291 -137321.0009 -112898.8532 300.9973 -40.7553 -7.4258 398760.6567 -13.0060 -13.0144 PRESSURE: 323200 -182.404 -103.636 158.034 -122.43 193.89 53.9982 52.4377 68.8575 29.5186 GPRESSURE: 323200 -117.308 -151.181 105.925 14.1887 285.737 35.9659 146.122 92.7772 -22.5166 PRESSAVG: 323200 3.09061 41.3848 18.8123 36.0615 18.2351 -23.3419 0.418381 -38.1841 0.276999 GPRESSAVG: 323200 3.30937 41.59 19.8896 35.6504 18.1314 -22.6192 -0.840994 -40.1612 0.799948 TIMING: 323200 CPU: 10486.5, 0.0324449/step Wall: 10486.5, 0.0324449/step, 2.68842 hours remaining, 178.539062 MB of memory in use. ENERGY: 323200 235.7671 688.3065 732.2295 46.2156 -152752.1462 13647.2010 47.3399 0.0000 24422.9083 -112932.1782 300.5739 -137355.0865 -112872.1507 300.1326 13.6680 48.6374 397479.3093 7.2009 7.4136 PRESSURE: 323600 -14.1078 -111.265 3.40619 -111.686 -373.549 163.696 2.90193 150.535 -241.754 GPRESSURE: 323600 21.599 -112.361 -100.947 -140.35 -318.191 121.201 -31.6397 172.305 -240.199 PRESSAVG: 323600 27.3754 -47.9618 -59.6349 -36.8132 -23.892 -8.15232 -41.3819 -27.8233 -17.9183 GPRESSAVG: 323600 27.3727 -46.3794 -60.7333 -36.7312 -24.2536 -7.74925 -40.0072 -26.7679 -17.4216 TIMING: 323600 CPU: 10499.4, 0.0324427/step Wall: 10499.4, 0.0324427/step, 2.68464 hours remaining, 178.539062 MB of memory in use. ENERGY: 323600 237.1939 673.6795 720.1211 41.0557 -152642.3572 13539.4805 39.5672 0.0000 24484.8760 -112906.3833 301.3365 -137391.2593 -112850.6823 301.1515 -209.8036 -178.9305 398074.4194 -4.8116 -4.7675 LDB: ============= START OF LOAD BALANCING ============== 10532.3 LDB: ============== END OF LOAD BALANCING =============== 10532.3 LDB: =============== DONE WITH MIGRATION ================ 10532.3 LDB: ============= START OF LOAD BALANCING ============== 10534 LDB: ============== END OF LOAD BALANCING =============== 10534 LDB: =============== DONE WITH MIGRATION ================ 10534 PRESSURE: 324000 -39.6084 -208.574 1.07005 -197.887 -99.7117 -325.74 -41.7034 -337.112 -92.8763 GPRESSURE: 324000 18.6201 -182.381 72.0676 -154.575 -89.4082 -327.748 -88.0516 -316.096 -45.6976 PRESSAVG: 324000 29.8517 -49.8073 -49.033 -36.9112 -73.6286 38.7516 -71.3931 26.7868 56.7024 GPRESSAVG: 324000 29.5831 -49.6755 -47.9488 -37.9154 -73.6929 37.3134 -72.178 28.1079 56.6141 TIMING: 324000 CPU: 10512.4, 0.0324685/step Wall: 10512.4, 0.0324685/step, 2.68316 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 324000 253.4464 680.5778 717.5568 47.0842 -152747.3498 13572.7526 47.0442 0.0000 24534.6658 -112894.2220 301.9493 -137428.8877 -112834.2370 300.1201 -77.3988 -38.8285 398762.0037 4.3085 4.1681 PRESSURE: 324400 -204.509 14.3239 43.8556 34.4259 2.71215 -140.579 4.73476 -121.429 -293.559 GPRESSURE: 324400 -149.603 -77.7909 229.802 78.9582 18.6925 -73.2219 -166.281 -216.305 -257.202 PRESSAVG: 324400 -39.9889 7.28325 15.4581 -24.5968 37.6757 -12.5503 -4.52451 41.3358 8.38415 GPRESSAVG: 324400 -39.815 7.23212 15.2277 -24.1607 38.4027 -11.5655 -4.56784 39.303 8.16422 TIMING: 324400 CPU: 10525.4, 0.0324544/step Wall: 10525.4, 0.0324544/step, 2.67839 hours remaining, 178.539062 MB of memory in use. ENERGY: 324400 228.9736 703.2872 702.7355 42.1140 -152509.3000 13496.8085 41.4390 0.0000 24294.9911 -112998.9511 298.9996 -137293.9422 -112939.1237 299.9073 -165.1188 -129.3709 399092.7327 2.0237 2.2506 PRESSURE: 324800 176.941 149.472 35.6957 147.785 -108.49 110.471 21.9301 53.1153 -31.2978 GPRESSURE: 324800 152.658 78.0644 120.717 179.204 -58.3331 17.3251 -96.3357 90.7905 55.042 PRESSAVG: 324800 -38.8739 -2.98069 4.39205 -8.87279 12.5306 -28.9548 3.99413 -26.0525 25.8915 GPRESSAVG: 324800 -38.4917 -2.70426 4.64584 -8.58752 12.7713 -29.2604 3.4956 -24.3861 25.9066 TIMING: 324800 CPU: 10538.4, 0.032461/step Wall: 10538.4, 0.032461/step, 2.67533 hours remaining, 178.539062 MB of memory in use. ENERGY: 324800 229.0153 691.9102 727.5745 40.2867 -152880.5636 13744.4032 40.3412 0.0000 24416.0226 -112991.0100 300.4892 -137407.0327 -112931.9995 299.5519 12.3843 49.7889 399030.7407 -0.1506 0.0621 PRESSURE: 325200 -187.758 94.3194 63.8881 135.253 -32.1439 138.068 71.9259 91.7068 141.324 GPRESSURE: 325200 -140.705 128.061 34.0034 125.807 37.4357 137.54 153.234 22.4596 136.696 PRESSAVG: 325200 -3.53355 -17.344 -24.5485 -7.13818 -53.2026 78.496 -13.7025 51.4138 46.5278 GPRESSAVG: 325200 -3.57461 -17.8896 -24.8599 -7.15743 -53.3034 78.6468 -14.2307 51.3509 46.7305 TIMING: 325200 CPU: 10551.4, 0.0324588/step Wall: 10551.4, 0.0324588/step, 2.67154 hours remaining, 178.539062 MB of memory in use. ENERGY: 325200 236.8875 694.3576 727.9475 44.9013 -152649.5670 13646.3957 38.3198 0.0000 24242.7918 -113017.9658 298.3572 -137260.7576 -112956.4121 299.3587 -26.1927 11.1421 399694.2175 -3.4028 -3.3825 PRESSURE: 325600 184.341 -102.632 -100.106 -62.2261 182.337 -147.663 -85.787 -112.619 210.549 GPRESSURE: 325600 258.965 -89.9107 -53.4317 -82.633 247.243 -170.584 -113.636 -149.067 170.131 PRESSAVG: 325600 -14.1565 -17.0147 38.0261 -9.46015 0.0808422 -55.6286 41.3465 -42.8053 38.94 GPRESSAVG: 325600 -13.5502 -16.4901 37.1255 -9.28966 -0.383979 -56.6992 42.0132 -42.6649 39.1627 TIMING: 325600 CPU: 10564.4, 0.0324568/step Wall: 10564.4, 0.0324568/step, 2.66777 hours remaining, 178.539062 MB of memory in use. ENERGY: 325600 230.8348 675.6485 733.9899 55.1072 -153127.0396 14131.8589 41.7580 0.0000 24167.6315 -113090.2109 297.4322 -137257.8424 -113034.7245 299.8997 192.4089 225.4462 400724.7883 8.2881 8.4095 LDB: ============= START OF LOAD BALANCING ============== 10597.3 LDB: ============== END OF LOAD BALANCING =============== 10597.3 LDB: =============== DONE WITH MIGRATION ================ 10597.3 LDB: ============= START OF LOAD BALANCING ============== 10598.9 LDB: ============== END OF LOAD BALANCING =============== 10598.9 LDB: =============== DONE WITH MIGRATION ================ 10598.9 PRESSURE: 326000 310.936 -146.93 -86.6812 -118.187 -72.059 -78.0687 -161.47 -125.895 109.439 GPRESSURE: 326000 320.446 -199.824 -56.9624 -80.9979 -12.5232 -49.9247 -155.764 -84.263 131.965 PRESSAVG: 326000 6.16129 8.31875 -41.6944 -2.84548 -14.7759 33.0316 -51.5078 23.873 32.9222 GPRESSAVG: 326000 5.91288 7.04374 -42.0384 -1.99674 -14.4591 33.4077 -51.7749 23.9835 32.8141 TIMING: 326000 CPU: 10577.3, 0.0324669/step Wall: 10577.3, 0.0324669/step, 2.66499 hours remaining, 178.539062 MB of memory in use. ENERGY: 326000 230.9965 667.3751 713.8243 42.7240 -153063.4854 13882.4155 46.2828 0.0000 24165.0370 -113314.8301 297.4003 -137479.8672 -113256.1703 299.1168 116.1056 146.6291 398472.5858 8.1025 8.0893 PRESSURE: 326400 -504.247 -76.9859 -45.6313 -45.8684 -239.925 60.9398 -23.3596 5.92203 -322.207 GPRESSURE: 326400 -423.248 -106.66 -12.1226 -33.0262 -180.347 71.6799 -45.1173 93.7691 -370.212 PRESSAVG: 326400 43.6982 -32.7885 -7.31862 0.367651 -60.699 -15.8398 -20.8797 -68.8959 -17.3921 GPRESSAVG: 326400 44.0749 -32.5143 -6.93015 0.170284 -60.183 -15.4438 -20.1667 -69.9777 -18.0965 TIMING: 326400 CPU: 10590.3, 0.0324731/step Wall: 10590.3, 0.0324731/step, 2.66189 hours remaining, 178.539062 MB of memory in use. ENERGY: 326400 221.9341 644.6784 735.4633 39.9289 -152522.3639 13283.4680 41.2532 0.0000 24234.3222 -113321.3157 298.2530 -137555.6379 -113267.4889 298.4068 -355.4596 -324.6022 399144.7104 -11.4643 -11.4015 PRESSURE: 326800 -104.378 7.49186 -42.7611 -10.4783 -204.161 72.7333 -30.387 52.2983 -444.126 GPRESSURE: 326800 -94.1771 -72.4859 -90.248 24.9529 -195.944 192.653 36.3931 32.1745 -351.97 PRESSAVG: 326800 -2.62009 -8.10486 12.841 -36.0336 17.8304 27.2342 -7.13941 54.8935 -18.6892 GPRESSAVG: 326800 -2.40635 -6.98376 13.6649 -36.44 17.2036 25.7033 -6.48863 57.1075 -18.3699 TIMING: 326800 CPU: 10603.3, 0.0324484/step Wall: 10603.3, 0.0324484/step, 2.65626 hours remaining, 178.539062 MB of memory in use. ENERGY: 326800 213.6009 656.5707 717.6915 39.4370 -152600.1203 13506.9803 45.4955 0.0000 24443.0265 -112977.3181 300.8215 -137420.3446 -112913.6374 299.3285 -250.8884 -214.0303 401237.6301 -1.1596 -1.1909 PRESSURE: 327200 -549.562 -17.9088 41.8173 -90.0431 -656.049 24.6405 29.6228 34.0819 -201.923 GPRESSURE: 327200 -549.137 -105.54 91.4085 -39.1368 -569.173 5.8097 87.2875 68.4452 -200.926 PRESSAVG: 327200 -5.11521 -27.5192 19.1333 -16.0536 3.69233 30.669 18.3142 34.5084 8.23602 GPRESSAVG: 327200 -5.53784 -30.485 19.1174 -15.041 4.12829 31.0271 17.8438 33.9246 8.7125 TIMING: 327200 CPU: 10616.3, 0.0324408/step Wall: 10616.3, 0.0324408/step, 2.65203 hours remaining, 178.539062 MB of memory in use. ENERGY: 327200 246.5793 686.2092 721.6466 40.6607 -152383.3483 13292.6135 45.2392 0.0000 24486.0809 -112864.3190 301.3514 -137350.3999 -112802.9328 300.4183 -469.1779 -439.7453 400343.6247 2.2710 2.4343 PRESSURE: 327600 1.41227 -206.203 -10.001 -199.297 -79.7818 20.5743 -64.8398 -41.8533 251.249 GPRESSURE: 327600 54.5045 -192.064 37.6218 -103.6 -44.0904 80.5497 -56.2125 -41.8995 269.971 PRESSAVG: 327600 -10.0722 -45.7752 47.7659 -64.104 -57.4671 26.6873 50.3429 26.5524 93.7949 GPRESSAVG: 327600 -9.38965 -43.6209 47.6725 -65.2936 -58.4383 27.5628 50.6032 26.3103 94.1639 TIMING: 327600 CPU: 10629.3, 0.0324395/step Wall: 10629.3, 0.0324395/step, 2.64832 hours remaining, 178.539062 MB of memory in use. ENERGY: 327600 218.9398 673.0358 729.6757 48.3745 -152790.1397 13732.9631 51.1282 0.0000 24430.1259 -112905.8966 300.6627 -137336.0226 -112847.8855 300.4791 57.6265 93.4617 399328.2403 8.7518 8.7787 LDB: ============= START OF LOAD BALANCING ============== 10662.2 LDB: ============== END OF LOAD BALANCING =============== 10662.2 LDB: =============== DONE WITH MIGRATION ================ 10662.2 LDB: ============= START OF LOAD BALANCING ============== 10663.8 LDB: ============== END OF LOAD BALANCING =============== 10663.8 LDB: =============== DONE WITH MIGRATION ================ 10663.8 PRESSURE: 328000 9.18394 59.3165 -219.567 76.5633 92.7354 74.1795 -192.948 72.6742 -105.854 GPRESSURE: 328000 -20.8452 51.7472 -221.069 57.5372 167.816 111.616 -132.345 76.1281 -58.0494 PRESSAVG: 328000 -23.3697 -10.0921 -59.7306 20.0144 45.3046 1.71319 -46.021 3.70012 -13.6354 GPRESSAVG: 328000 -23.0871 -9.85973 -59.554 18.4663 45.508 2.25347 -46.2883 2.95969 -14.2614 TIMING: 328000 CPU: 10642.3, 0.0324704/step Wall: 10642.3, 0.0324704/step, 2.64724 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328000 253.9060 665.9178 727.0385 40.8234 -153139.1304 13754.5818 45.6686 0.0000 24415.3287 -113235.8655 300.4806 -137651.1942 -113176.3319 299.7860 -1.3117 29.6406 398552.8359 2.7665 2.7198 PRESSURE: 328400 -206.288 12.6083 -71.932 -4.16518 158.163 71.7442 -26.9835 84.2206 34.7199 GPRESSURE: 328400 -209.33 32.7729 -151.627 -22.8451 226.513 57.9599 24.7832 -27.0131 71.1277 PRESSAVG: 328400 33.4439 -27.0472 -3.83372 -19.9783 -34.3969 21.2885 -17.5249 28.8928 16.8156 GPRESSAVG: 328400 32.9422 -27.1912 -3.58857 -18.762 -34.0719 20.8931 -16.811 29.59 16.9292 TIMING: 328400 CPU: 10655.2, 0.0324654/step Wall: 10655.2, 0.0324654/step, 2.64323 hours remaining, 178.539062 MB of memory in use. ENERGY: 328400 214.3741 680.1562 712.6945 45.4892 -152930.7887 13700.4673 41.4450 0.0000 24328.0118 -113208.1505 299.4060 -137536.1623 -113151.1864 299.5783 -4.4682 29.4366 399487.5445 5.2875 5.2665 PRESSURE: 328800 118.051 87.4723 79.4366 134.065 76.6794 -138.714 108.344 -160.366 1.53582 GPRESSURE: 328800 179.022 121.137 149.935 102.674 77.9579 -191.034 119.841 -79.4771 56.3626 PRESSAVG: 328800 -50.7323 -28.5222 -26.9586 -10.3828 7.10136 44.9189 -28.9027 27.4438 42.776 GPRESSAVG: 328800 -50.606 -28.7688 -27.2663 -10.4488 6.61205 43.8433 -30.0359 29.2489 43.4932 TIMING: 328800 CPU: 10668.2, 0.0324615/step Wall: 10668.2, 0.0324615/step, 2.6393 hours remaining, 178.539062 MB of memory in use. ENERGY: 328800 250.2794 718.4634 717.1109 41.7781 -153135.6789 13815.8664 51.7662 0.0000 24388.9324 -113151.4821 300.1558 -137540.4144 -113097.4201 299.5307 65.4221 104.4474 397520.7470 -0.2850 -0.1669 PRESSURE: 329200 -133.295 11.111 -41.3274 -21.701 -458.403 116.619 -16.9784 162.456 -100.545 GPRESSURE: 329200 -104.55 53.9472 -86.517 -78.5466 -354.85 108.846 21.9779 140.497 -102.318 PRESSAVG: 329200 -35.0178 -3.02115 -1.52125 -17.584 27.3954 0.882769 5.12952 -16.9729 -8.56436 GPRESSAVG: 329200 -34.9458 -3.10903 -1.24054 -17.0573 28.1183 0.492136 5.06083 -18.8815 -8.90382 TIMING: 329200 CPU: 10681.2, 0.0324509/step Wall: 10681.2, 0.0324509/step, 2.63483 hours remaining, 178.539062 MB of memory in use. ENERGY: 329200 249.2272 686.2691 711.6081 36.7425 -153027.5557 13585.3928 41.8402 0.0000 24356.8627 -113359.6131 299.7611 -137716.4758 -113305.5007 299.4270 -230.7477 -187.2395 398208.8812 -5.3956 -5.2438 PRESSURE: 329600 -88.0515 1.5783 -64.715 4.40079 -361.812 65.6029 -65.4185 59.2723 -156.837 GPRESSURE: 329600 -75.0561 64.1334 -135.567 16.7806 -311.086 160.6 -8.37822 38.4871 -114.177 PRESSAVG: 329600 30.4178 50.9902 26.3456 29.1098 21.9675 -30.4527 -5.99657 -40.8822 -35.4671 GPRESSAVG: 329600 31.3423 51.0947 26.2865 27.9264 20.9165 -29.3094 -4.45726 -41.4053 -34.8369 TIMING: 329600 CPU: 10694.2, 0.0324463/step Wall: 10694.2, 0.0324463/step, 2.63085 hours remaining, 178.539062 MB of memory in use. ENERGY: 329600 238.0778 686.7738 722.6402 42.3715 -152898.1598 13575.1581 43.0064 0.0000 24294.6421 -113295.4899 298.9953 -137590.1320 -113231.6183 298.5352 -202.2332 -166.7729 400046.3499 5.6394 5.8073 LDB: ============= START OF LOAD BALANCING ============== 10727.1 LDB: ============== END OF LOAD BALANCING =============== 10727.1 LDB: =============== DONE WITH MIGRATION ================ 10727.1 LDB: ============= START OF LOAD BALANCING ============== 10728.7 LDB: ============== END OF LOAD BALANCING =============== 10728.7 LDB: =============== DONE WITH MIGRATION ================ 10728.7 PRESSURE: 330000 76.9877 -32.1999 276.952 -63.2812 -381.99 112.504 254.197 92.1835 -272.903 GPRESSURE: 330000 41.7257 -90.7886 325.687 -149.412 -334.267 48.2672 231.868 134.173 -190.756 PRESSAVG: 330000 38.9298 7.02815 5.5361 21.571 19.4076 82.0269 1.15084 54.9478 -42.013 GPRESSAVG: 330000 39.0385 8.74181 4.56686 20.8677 19.1365 82.1398 0.593894 56.0301 -41.8885 TIMING: 330000 CPU: 10707.2, 0.0324596/step Wall: 10707.2, 0.0324596/step, 2.62832 hours remaining, 178.539062 MB of memory in use. ENERGY: 330000 230.2739 700.9152 715.8169 38.9178 -152782.2524 13572.1705 41.7538 0.0000 24193.6962 -113288.7082 297.7530 -137482.4044 -113230.2810 298.8938 -192.6353 -161.0993 398700.9970 5.4415 5.4288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 330400 78.6063 75.7297 -153.124 144.72 -37.368 -53.559 -64.2995 -84.8863 320.817 GPRESSURE: 330400 52.5556 72.9581 -169.906 164.452 75.5451 -7.86072 -68.4474 -130.358 333.989 PRESSAVG: 330400 -8.40397 15.7548 -21.6829 -1.79502 -9.56468 -7.78474 -37.7717 -27.1571 2.82833 GPRESSAVG: 330400 -8.9283 14.9614 -21.3853 -1.76776 -8.37671 -8.49084 -37.5209 -27.8098 2.44113 TIMING: 330400 CPU: 10720.2, 0.0326201/step Wall: 10720.2, 0.0326201/step, 2.63769 hours remaining, 178.539062 MB of memory in use. ENERGY: 330400 229.0167 708.8146 706.8797 41.0612 -153249.8998 13846.5964 47.5067 0.0000 24290.4791 -113379.5453 298.9441 -137670.0244 -113322.3122 298.7761 120.6851 154.0299 398611.5513 -5.0468 -4.9546 PRESSURE: 330800 170.821 29.5284 18.6253 85.8345 163.592 59.9812 57.4371 -17.2946 135.202 GPRESSURE: 330800 217.763 -64.7601 -54.7338 141.705 163.801 102.124 60.1778 -23.7062 213.435 PRESSAVG: 330800 41.9691 -12.7074 -3.68224 -17.1332 18.0169 -16.9554 -20.6859 -19.1407 -25.1291 GPRESSAVG: 330800 41.6201 -13.3933 -4.71722 -16.7149 18.7812 -15.9838 -21.545 -20.0107 -24.9135 TIMING: 330800 CPU: 10733.2, 0.0324476/step Wall: 10733.2, 0.0324476/step, 2.62014 hours remaining, 178.539062 MB of memory in use. ENERGY: 330800 197.2659 692.7543 713.2132 37.3847 -153202.2473 13912.3200 39.1285 0.0000 24250.9770 -113359.2037 298.4579 -137610.1807 -113293.3150 298.0070 156.5383 198.3331 398032.2899 11.6190 11.8293 PRESSURE: 331200 -82.2889 51.0361 -11.3255 44.249 -293.123 85.6608 -2.01216 75.9464 -4.14528 GPRESSURE: 331200 -78.3217 27.7645 -94.1714 20.2208 -237.32 94.7095 28.3547 138.015 47.4258 PRESSAVG: 331200 -43.0012 19.3702 22.015 19.627 38.8949 -16.917 34.4215 -2.07204 42.3372 GPRESSAVG: 331200 -42.7936 19.3039 22.4015 18.8196 38.6866 -17.9566 33.6239 -0.843367 42.2536 TIMING: 331200 CPU: 10746.2, 0.0324538/step Wall: 10746.2, 0.0324538/step, 2.61704 hours remaining, 178.539062 MB of memory in use. ENERGY: 331200 237.7091 681.8366 716.0272 38.1001 -152743.9671 13683.4042 55.9145 0.0000 24329.1797 -113001.7957 299.4204 -137330.9754 -112941.1453 298.5991 -126.5189 -89.4052 398909.2839 12.7436 12.7155 PRESSURE: 331600 100.502 174.003 31.1857 189.325 62.6345 28.2784 26.2877 59.0323 110.662 GPRESSURE: 331600 163.093 175.866 -29.2146 116.315 110.502 0.358815 64.812 108.096 111.17 PRESSAVG: 331600 52.2903 4.68633 -28.5612 10.7291 -60.9462 13.4456 -4.64539 16.4754 30.1823 GPRESSAVG: 331600 52.3599 6.47448 -27.5474 11.4486 -60.9605 14.1985 -4.58706 16.3409 30.2732 TIMING: 331600 CPU: 10759.2, 0.0324694/step Wall: 10759.2, 0.0324694/step, 2.61469 hours remaining, 178.539062 MB of memory in use. ENERGY: 331600 232.5347 681.5648 707.5223 38.2761 -152924.7175 13761.9137 41.8958 0.0000 24342.1665 -113118.8437 299.5802 -137461.0102 -113057.4507 299.9456 91.2664 128.2549 398690.7299 7.1754 7.2242 LDB: ============= START OF LOAD BALANCING ============== 10792.1 LDB: ============== END OF LOAD BALANCING =============== 10792.1 LDB: =============== DONE WITH MIGRATION ================ 10792.1 LDB: ============= START OF LOAD BALANCING ============== 10793.7 LDB: ============== END OF LOAD BALANCING =============== 10793.7 LDB: =============== DONE WITH MIGRATION ================ 10793.7 PRESSURE: 332000 198.605 -172.096 -5.09732 -156.557 -189.645 54.4346 70.3536 92.1091 -165.692 GPRESSURE: 332000 272.972 -159.092 -36.9201 -76.3983 -200.983 9.40273 69.1037 79.7342 -117.323 PRESSAVG: 332000 -36.4872 -3.41455 -4.58408 16.9685 34.3666 8.56503 -15.2755 9.78629 -23.4193 GPRESSAVG: 332000 -36.7171 -4.19817 -5.16775 16.4746 34.7291 9.90984 -14.6444 9.0414 -23.3848 TIMING: 332000 CPU: 10772.2, 0.0324708/step Wall: 10772.2, 0.0324708/step, 2.61119 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 332000 240.8034 649.4144 698.4452 40.8417 -152964.1308 13761.4294 51.2971 0.0000 24235.5133 -113286.3862 298.2676 -137521.8996 -113228.3247 299.0653 -52.2443 -15.1113 398859.9799 -8.5133 -8.4576 PRESSURE: 332400 -325.099 66.8911 73.5909 82.3465 84.7716 -23.1904 60.1842 -26.8049 110.669 GPRESSURE: 332400 -249.621 21.9479 142.175 153.503 118.281 -16.5599 103.987 -36.6416 127.75 PRESSAVG: 332400 18.713 -10.3483 -5.13768 -12.9551 15.8328 -31.5361 -27.0092 -3.99898 -32.0587 GPRESSAVG: 332400 18.9528 -11.3398 -4.89763 -10.4477 16.2544 -31.7606 -26.9855 -3.41064 -32.3443 TIMING: 332400 CPU: 10785.1, 0.0324602/step Wall: 10785.1, 0.0324602/step, 2.60674 hours remaining, 178.539062 MB of memory in use. ENERGY: 332400 232.4027 643.9725 702.5426 36.9489 -152722.2354 13613.7861 47.4250 0.0000 24226.9709 -113218.1868 298.1625 -137445.1577 -113157.3581 298.7123 -43.2194 -1.1965 398624.4926 0.8290 0.9543 PRESSURE: 332800 224.57 112.78 9.93823 134.554 70.2244 94.7803 18.0264 101.397 364.89 GPRESSURE: 332800 231.754 103.503 2.35263 149.347 127.922 41.0268 21.6837 209.522 395.616 PRESSAVG: 332800 -70.0133 -7.56315 -16.513 5.22419 7.43208 -8.77838 6.74957 5.30413 33.7668 GPRESSAVG: 332800 -70.5161 -6.6594 -16.7945 3.52975 7.20124 -10.4284 6.52931 5.52064 34.1619 TIMING: 332800 CPU: 10798.1, 0.0324603/step Wall: 10798.1, 0.0324603/step, 2.60313 hours remaining, 178.539062 MB of memory in use. ENERGY: 332800 219.7389 661.0599 704.2418 39.7139 -153152.8308 13991.7707 40.7979 0.0000 24080.1542 -113415.3535 296.3556 -137495.5077 -113358.2643 298.6040 219.8948 251.7641 397549.3043 -9.6048 -9.7177 PRESSURE: 333200 20.3791 134.77 -146.601 98.2481 -277.919 54.6991 -172.099 -12.6587 -25.1603 GPRESSURE: 333200 7.89263 108.637 -63.1295 204.069 -240.142 -15.4203 -183.049 27.3549 48.5041 PRESSAVG: 333200 -18.1407 46.3548 25.058 82.1855 -14.2545 -3.05912 21.9579 -26.7557 52.8092 GPRESSAVG: 333200 -17.1587 44.2969 25.1591 82.6804 -14.7811 -3.00142 21.6685 -27.339 52.935 TIMING: 333200 CPU: 10811.1, 0.0324652/step Wall: 10811.1, 0.0324652/step, 2.59993 hours remaining, 178.539062 MB of memory in use. ENERGY: 333200 235.4014 692.6663 714.5593 46.0148 -153094.9857 13705.9119 41.0879 0.0000 24171.9056 -113487.4385 297.4848 -137659.3441 -113426.2620 297.9331 -94.2333 -61.2484 399397.7141 6.8047 6.9984 PRESSURE: 333600 -101.795 -141.762 33.9594 -150.471 126.765 -83.0933 -6.53026 -22.6748 -237.197 GPRESSURE: 333600 -75.4898 -67.628 98.784 -194.404 104.144 -169.31 -63.5833 70.2576 -134.375 PRESSAVG: 333600 22.6254 -50.5291 62.3666 -75.0504 1.36596 -1.32685 9.66401 1.10594 4.30482 GPRESSAVG: 333600 22.5453 -49.9495 62.4663 -74.2147 1.55916 -0.918564 10.2397 1.21434 4.30082 TIMING: 333600 CPU: 10824.1, 0.0324579/step Wall: 10824.1, 0.0324579/step, 2.59573 hours remaining, 178.539062 MB of memory in use. ENERGY: 333600 225.6106 646.8175 721.4568 36.3347 -152647.7370 13582.1590 48.9605 0.0000 24008.8513 -113377.5466 295.4781 -137386.3978 -113321.9972 297.2802 -70.7423 -35.2403 399396.8235 9.4321 9.4684 LDB: ============= START OF LOAD BALANCING ============== 10857 LDB: ============== END OF LOAD BALANCING =============== 10857 LDB: =============== DONE WITH MIGRATION ================ 10857 LDB: ============= START OF LOAD BALANCING ============== 10858.6 LDB: ============== END OF LOAD BALANCING =============== 10858.6 LDB: =============== DONE WITH MIGRATION ================ 10858.6 PRESSURE: 334000 300.167 -2.82739 23.1768 68.2386 -114.73 -0.692418 72.1774 76.3131 166.4 GPRESSURE: 334000 305.388 -15.0145 77.0491 78.4914 -82.9515 60.6408 63.2221 74.0352 221.413 PRESSAVG: 334000 -9.68677 -11.185 6.00195 -18.247 -4.37621 26.5688 17.2733 63.9 48.9385 GPRESSAVG: 334000 -9.27795 -10.1077 6.3164 -18.7948 -5.00476 27.1519 16.9819 63.0856 48.8855 TIMING: 334000 CPU: 10837.1, 0.0324703/step Wall: 10837.1, 0.0324703/step, 2.59311 hours remaining, 178.539062 MB of memory in use. ENERGY: 334000 225.5907 691.6114 702.9399 31.4744 -153371.2025 13924.9168 39.4457 0.0000 24131.2926 -113623.9310 296.9850 -137755.2236 -113569.3197 297.5699 117.2792 147.9496 399029.9082 11.6252 11.5342 PRESSURE: 334400 -134.085 42.4006 -144.166 176.069 89.7083 13.7105 -133.067 -3.22605 -84.1534 GPRESSURE: 334400 -53.3236 66.4811 -155.725 267.107 59.3997 -36.9028 -101.111 -21.8217 -23.0284 PRESSAVG: 334400 27.3406 9.73533 6.07566 34.1008 2.28973 -5.14395 30.0094 34.2155 -34.0605 GPRESSAVG: 334400 27.1728 10.4898 5.76474 32.7696 2.83699 -7.05328 30.2561 35.1118 -34.6019 TIMING: 334400 CPU: 10850.1, 0.032432/step Wall: 10850.1, 0.032432/step, 2.58645 hours remaining, 178.539062 MB of memory in use. ENERGY: 334400 236.2956 640.9636 712.1572 40.5615 -153195.6657 13675.7153 42.4729 0.0000 24362.3622 -113485.1373 299.8288 -137847.4996 -113429.6326 297.6207 -42.8435 -5.6508 398694.3484 -1.4767 -1.5307 PRESSURE: 334800 -106.615 104.905 46.8683 53.3653 -1.97205 -144.431 22.5966 -120.516 92.5971 GPRESSURE: 334800 -45.5245 86.8235 6.75688 128.405 9.8836 -140.171 144.288 -50.4864 137.676 PRESSAVG: 334800 2.04201 24.422 7.30521 36.9454 -42.4475 -3.06675 -3.44975 -8.58793 41.4759 GPRESSAVG: 334800 1.55482 22.2603 7.10995 38.0801 -43.2867 -3.33379 -3.26907 -8.25403 42.3965 TIMING: 334800 CPU: 10863, 0.032437/step Wall: 10863, 0.032437/step, 2.58325 hours remaining, 178.539062 MB of memory in use. ENERGY: 334800 243.2125 696.5939 720.0182 45.2780 -153145.6639 13713.4015 35.9434 0.0000 24088.6611 -113602.5553 296.4603 -137691.2164 -113541.8344 297.6663 -5.3301 34.0118 398567.7197 0.3568 0.2215 PRESSURE: 335200 -71.1361 -2.80653 40.3212 72.3297 96.3224 84.1204 67.4845 97.1127 110.239 GPRESSURE: 335200 43.266 44.3127 -27.3817 57.9827 102.418 165.829 10.6077 34.5948 93.6049 PRESSAVG: 335200 20.9757 -1.12531 39.5799 -22.5462 -45.6962 -7.3763 39.2424 -10.1493 26.5659 GPRESSAVG: 335200 21.3836 0.592099 38.8997 -23.8212 -45.453 -7.33913 40.2628 -11.4148 26.3111 TIMING: 335200 CPU: 10876, 0.0324441/step Wall: 10876, 0.0324441/step, 2.58021 hours remaining, 178.539062 MB of memory in use. ENERGY: 335200 235.6100 681.9805 711.7996 32.7991 -153503.8115 13859.8063 42.3265 0.0000 24371.4185 -113568.0711 299.9402 -137939.4896 -113509.5602 297.4655 45.1417 79.7631 396555.3030 0.6151 0.7472 PRESSURE: 335600 4.58184 -53.8922 -59.5687 -12.0699 -174.597 24.1347 -135.174 -1.79976 -296.523 GPRESSURE: 335600 10.5611 25.4044 43.9556 -29.0067 -145.468 -79.6335 -212.18 59.8463 -221.124 PRESSAVG: 335600 -23.9006 -56.4633 56.1718 -36.8458 42.2856 -7.40651 -3.59343 2.19797 -40.94 GPRESSAVG: 335600 -23.5301 -54.9359 57.1981 -36.0839 42.3188 -7.07102 -4.6846 3.96779 -41.4523 TIMING: 335600 CPU: 10889, 0.0324508/step Wall: 10889, 0.0324508/step, 2.57714 hours remaining, 178.539062 MB of memory in use. ENERGY: 335600 245.4887 700.5358 716.6642 40.6784 -153338.4233 13716.5700 47.7374 0.0000 24308.7923 -113561.9564 299.1695 -137870.7488 -113504.1279 297.6264 -155.5127 -118.6770 397789.8109 -7.5183 -7.5546 LDB: ============= START OF LOAD BALANCING ============== 10921.9 LDB: ============== END OF LOAD BALANCING =============== 10921.9 LDB: =============== DONE WITH MIGRATION ================ 10921.9 LDB: ============= START OF LOAD BALANCING ============== 10923.5 LDB: ============== END OF LOAD BALANCING =============== 10923.5 LDB: =============== DONE WITH MIGRATION ================ 10923.5 PRESSURE: 336000 244.403 144.6 -120.059 140.615 -303.034 2.01214 -168.571 57.9398 -342.541 GPRESSURE: 336000 232.471 114.794 -165.926 138.233 -259.676 3.4291 -71.6111 30.4264 -266.925 PRESSAVG: 336000 10.3481 -4.65419 -7.00704 14.5662 -11.3717 1.73949 -8.08693 11.2623 37.7506 GPRESSAVG: 336000 9.37064 -5.53755 -6.22591 14.3242 -11.0068 2.80915 -8.6953 10.9251 38.2821 TIMING: 336000 CPU: 10902, 0.0324609/step Wall: 10902, 0.0324609/step, 2.57433 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 336000 238.7762 687.2479 734.3340 39.9474 -152888.7063 13631.5664 39.4910 0.0000 24131.1476 -113386.1957 296.9832 -137517.3433 -113331.9151 298.1815 -133.7238 -98.0435 398211.7604 12.2423 12.2153 PRESSURE: 336400 86.6014 -78.5422 -30.7886 -85.88 20.9335 -58.7733 -82.9722 -116.792 -6.66566 GPRESSURE: 336400 101.87 -45.0505 -23.7606 -41.9793 43.8626 -87.8518 31.254 -37.8697 73.4147 PRESSAVG: 336400 -7.87717 6.90374 -45.6398 5.31873 -12.4022 10.1382 -64.7204 3.27349 34.0616 GPRESSAVG: 336400 -6.64591 5.95465 -45.7502 5.74775 -12.8052 9.08638 -65.6542 1.94569 33.7932 TIMING: 336400 CPU: 10914.9, 0.0324535/step Wall: 10914.9, 0.0324535/step, 2.57014 hours remaining, 178.539062 MB of memory in use. ENERGY: 336400 241.9590 694.3246 720.7888 47.5061 -153292.3557 13818.5026 41.6421 0.0000 24335.2252 -113392.4073 299.4948 -137727.6325 -113338.3762 297.8813 33.6231 73.0491 397992.5116 4.5941 4.7807 PRESSURE: 336800 -0.632664 -0.887148 150.499 -10.5026 -404.975 -83.8479 192.456 -92.7144 -24.7005 GPRESSURE: 336800 53.9029 -83.5646 147.343 66.0219 -384.118 -131.784 131.955 -52.7674 4.71713 PRESSAVG: 336800 17.32 3.35369 32.7285 -18.2267 -22.5865 -1.595 49.5212 -1.22993 9.06319 GPRESSAVG: 336800 17.0268 3.3958 31.1345 -17.9559 -21.7443 -0.232203 51.4408 -1.85569 8.87048 TIMING: 336800 CPU: 10927.9, 0.032455/step Wall: 10927.9, 0.032455/step, 2.56665 hours remaining, 178.539062 MB of memory in use. ENERGY: 336800 236.2969 721.2533 714.3774 41.7784 -152594.9862 13503.6109 44.8040 0.0000 24366.7793 -112966.0861 299.8831 -137332.8653 -112909.2881 299.1302 -143.4361 -108.4994 398213.3793 1.2656 1.3843 PRESSURE: 337200 -7.80868 149.42 155.807 118.724 50.4428 68.8338 41.692 123.772 230.779 GPRESSURE: 337200 18.6695 121.393 183.988 115.942 136.285 107.917 61.1213 129.02 224.395 PRESSAVG: 337200 20.0006 11.7549 20.3175 36.0506 -35.9713 4.09674 20.4097 -11.6655 57.0518 GPRESSAVG: 337200 20.098 12.1896 22.7001 34.8719 -36.6261 3.6114 19.4708 -11.412 57.3317 TIMING: 337200 CPU: 10940.9, 0.0324586/step Wall: 10940.9, 0.0324586/step, 2.56333 hours remaining, 178.539062 MB of memory in use. ENERGY: 337200 231.4939 707.9959 718.0758 39.5181 -153036.2100 13832.1208 44.8754 0.0000 24376.7161 -113085.4141 300.0054 -137462.1302 -113034.4875 300.1535 91.1378 126.4496 397776.3652 13.6937 13.6012 PRESSURE: 337600 -3.29404 -84.487 -55.6931 -10.2791 152.036 44.5419 -34.7082 46.9205 254.216 GPRESSURE: 337600 43.5366 -9.11401 -92.5478 -79.3283 171.479 -9.90952 -15.8929 28.7451 300.581 PRESSAVG: 337600 18.4592 -38.4442 -11.9878 -21.9169 21.3971 -15.9722 40.7049 7.83613 1.44608 GPRESSAVG: 337600 18.2484 -38.9061 -13.8561 -21.145 21.4924 -16.5656 40.4821 8.6735 1.66208 TIMING: 337600 CPU: 10953.9, 0.0324669/step Wall: 10953.9, 0.0324669/step, 2.56038 hours remaining, 178.539062 MB of memory in use. ENERGY: 337600 253.7446 722.9364 721.3316 43.8405 -153337.2302 14024.6804 47.7464 0.0000 24454.5291 -113068.4212 300.9631 -137522.9503 -113013.8604 299.5463 134.3194 171.8658 397731.4137 13.7675 13.8010 LDB: ============= START OF LOAD BALANCING ============== 10986.8 LDB: ============== END OF LOAD BALANCING =============== 10986.8 LDB: =============== DONE WITH MIGRATION ================ 10986.8 LDB: ============= START OF LOAD BALANCING ============== 10988.4 LDB: ============== END OF LOAD BALANCING =============== 10988.4 LDB: =============== DONE WITH MIGRATION ================ 10988.4 PRESSURE: 338000 -435.834 -115.498 -17.406 -118.118 -325.881 29.8124 -33.3247 9.49226 -70.6255 GPRESSURE: 338000 -423.231 -71.6432 -146.422 -136.852 -301.945 -31.6878 -9.46424 89.3397 -6.52543 PRESSAVG: 338000 -7.14283 -51.8446 -45.2546 -26.4234 24.9777 33.1263 -44.0957 5.83519 -10.8059 GPRESSAVG: 338000 -7.01264 -52.0248 -43.8719 -26.0614 25.3732 32.7102 -43.9866 6.60904 -11.4146 TIMING: 338000 CPU: 10966.9, 0.0324476/step Wall: 10966.9, 0.0324476/step, 2.55525 hours remaining, 178.539062 MB of memory in use. ENERGY: 338000 238.1237 695.5279 721.3901 39.7605 -152717.2293 13448.6550 49.3190 0.0000 24511.3181 -113013.1350 301.6620 -137524.4531 -112952.1646 300.4670 -277.4468 -243.9006 398332.8357 2.3430 2.3153 PRESSURE: 338400 -209.563 -108.966 -103.484 -93.2742 -363.473 98.9411 -79.3414 141.437 5.48139 GPRESSURE: 338400 -151.375 -62.9487 -146.1 -162.727 -337.475 93.2534 -117.499 235.575 28.394 PRESSAVG: 338400 16.7837 -19.8826 39.0211 -40.6223 7.1834 31.4419 0.173287 -11.1395 -13.3104 GPRESSAVG: 338400 17.3501 -19.6268 38.3235 -40.3082 6.64586 32.1796 0.333271 -11.7003 -13.1568 TIMING: 338400 CPU: 10979.9, 0.0324359/step Wall: 10979.9, 0.0324359/step, 2.55073 hours remaining, 178.539062 MB of memory in use. ENERGY: 338400 242.0454 692.3916 725.8953 45.8786 -152657.6931 13523.1667 41.8189 0.0000 24367.4761 -113019.0204 299.8917 -137386.4966 -112961.6354 300.0302 -189.1850 -153.4853 400178.7676 3.5522 3.6131 PRESSURE: 338800 115.852 61.0387 -47.3726 80.7697 -54.7828 -34.0271 -72.7096 -41.026 -206.938 GPRESSURE: 338800 120.054 -54.2671 -94.4287 112.726 -45.5531 -49.8769 24.201 -35.9427 -114.17 PRESSAVG: 338800 -13.2468 -38.557 -10.2212 -64.8332 -43.8509 43.4959 -9.81048 52.9189 64.4656 GPRESSAVG: 338800 -13.1982 -37.6019 -9.0415 -66.1268 -44.0731 42.7321 -8.91124 53.0682 64.0608 TIMING: 338800 CPU: 10992.8, 0.0324467/step Wall: 10992.8, 0.0324467/step, 2.54797 hours remaining, 178.539062 MB of memory in use. ENERGY: 338800 245.2896 675.4204 733.2701 40.9473 -152929.6384 13749.9710 40.6925 0.0000 24357.8616 -113086.1857 299.7734 -137444.0473 -113028.5916 299.7780 -48.6229 -13.2228 399354.9328 2.4560 2.2632 PRESSURE: 339200 -91.4435 134.195 64.4124 110.727 63.2258 60.28 71.5184 119.508 24.41 GPRESSURE: 339200 -61.1329 71.1415 110.285 246.127 96.7634 82.3093 112.999 22.7997 48.9126 PRESSAVG: 339200 23.8436 -37.064 30.5399 -12.9614 -9.43585 19.5772 14.8716 33.4644 24.8513 GPRESSAVG: 339200 23.747 -37.7658 30.1293 -12.2946 -9.98845 20.1004 15.1227 33.3452 25.5906 TIMING: 339200 CPU: 11005.8, 0.0324524/step Wall: 11005.8, 0.0324524/step, 2.54481 hours remaining, 178.539062 MB of memory in use. ENERGY: 339200 232.4861 673.0076 716.8782 34.9566 -152865.8658 13662.1117 39.2152 0.0000 24131.4388 -113375.7715 296.9868 -137507.2104 -113322.7724 298.5066 -1.2692 28.1810 398121.1672 13.0863 13.1164 PRESSURE: 339600 -220.484 47.5167 132.199 36.6626 -326.177 142.524 72.0246 76.2293 -225.831 GPRESSURE: 339600 -184.437 30.9266 143.033 99.2591 -229.397 58.3109 92.0684 78.1156 -243.868 PRESSAVG: 339600 -9.58403 16.1332 43.3404 27.9914 -1.11304 24.9312 68.6795 14.5943 11.9538 GPRESSAVG: 339600 -10.0471 15.999 42.3496 27.7707 -0.581736 25.3688 68.6501 13.8753 11.5405 TIMING: 339600 CPU: 11018.8, 0.0324558/step Wall: 11018.8, 0.0324558/step, 2.54147 hours remaining, 178.539062 MB of memory in use. ENERGY: 339600 224.4985 622.7587 723.0818 40.0546 -152769.9178 13406.3374 38.4644 0.0000 24286.4476 -113428.2749 298.8945 -137714.7225 -113367.1350 298.4027 -257.4975 -219.2342 398798.5832 0.4189 0.3039 LDB: ============= START OF LOAD BALANCING ============== 11051.7 LDB: ============== END OF LOAD BALANCING =============== 11051.7 LDB: =============== DONE WITH MIGRATION ================ 11051.7 LDB: ============= START OF LOAD BALANCING ============== 11053.3 LDB: ============== END OF LOAD BALANCING =============== 11053.3 LDB: =============== DONE WITH MIGRATION ================ 11053.3 PRESSURE: 340000 -239.483 144.186 58.1625 38.8858 -162.819 73.2024 -28.4365 93.9738 -222.368 GPRESSURE: 340000 -176.951 221.837 122.281 21.2815 -155.413 117.144 -72.4134 68.0832 -193.784 PRESSAVG: 340000 21.3906 -21.0127 -8.24187 -22.2171 -7.70375 -5.50367 -26.0905 15.7488 12.8306 GPRESSAVG: 340000 21.5697 -19.3423 -9.12347 -22.3618 -7.90862 -5.47199 -26.055 15.7532 12.8695 TIMING: 340000 CPU: 11031.8, 0.0324657/step Wall: 11031.8, 0.0324657/step, 2.53864 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 233.3222 648.9407 723.2001 40.9936 -153180.0974 13540.2883 41.7516 0.0000 24262.3187 -113689.2823 298.5975 -137951.6010 -113633.8371 298.4016 -208.2233 -175.3827 398154.7660 8.8392 8.8435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 340400 136.447 -103.559 -66.1665 -111.402 163.532 -41.658 -75.8209 -35.1263 249.484 GPRESSURE: 340400 212.801 -144.195 14.5499 -48.2221 213.649 -80.705 -75.2295 84.7766 225.671 PRESSAVG: 340400 27.4451 -9.42435 8.82473 -33.8656 -44.652 -5.70064 -29.6909 -28.3263 52.4723 GPRESSAVG: 340400 27.744 -10.5883 10.2984 -34.0904 -44.6238 -4.67743 -29.5743 -28.3238 52.0174 TIMING: 340400 CPU: 11045.1, 0.0331958/step Wall: 11045.1, 0.0331958/step, 2.59204 hours remaining, 178.539062 MB of memory in use. ENERGY: 340400 244.9172 668.9892 718.1699 37.4947 -153385.7414 14062.7752 38.8239 0.0000 24158.7742 -113455.7971 297.3232 -137614.5713 -113396.3819 298.9276 183.1545 217.3735 397082.5474 11.7551 11.7126 PRESSURE: 340800 -86.833 64.4415 -167.713 120.655 196.204 -216.542 -115.992 -166.723 -279.198 GPRESSURE: 340800 -42.5676 84.1373 -165.091 113.029 254.587 -218.099 -156.337 -134.924 -286.279 PRESSAVG: 340800 58.047 40.86 35.5906 43.812 16.4872 -48.158 -7.46464 -13.8791 -59.1115 GPRESSAVG: 340800 56.9444 41.3167 36.4828 44.8742 16.5215 -49.6057 -8.6155 -15.0239 -58.4441 TIMING: 340800 CPU: 11058, 0.0324417/step Wall: 11058, 0.0324417/step, 2.52955 hours remaining, 178.539062 MB of memory in use. ENERGY: 340800 235.9654 701.7642 737.3509 35.7354 -152804.1083 13614.7052 41.6530 0.0000 24182.4515 -113254.4828 297.6146 -137436.9342 -113190.0608 298.6788 -56.6091 -24.7532 398850.1155 5.1409 5.0073 PRESSURE: 341200 -100.869 61.937 -149.958 49.0469 -154.535 -156.436 -209.028 -147.343 -215.586 GPRESSURE: 341200 -62.667 -19.527 -84.7635 62.6281 -170.322 -141.44 -223.785 -122.5 -130.12 PRESSAVG: 341200 15.9638 20.1929 10.3686 24.3342 1.32231 1.80949 18.109 10.9794 -27.2557 GPRESSAVG: 341200 16.1901 20.887 10.4232 23.3633 1.3534 2.69827 19.4253 11.9041 -27.6723 TIMING: 341200 CPU: 11071, 0.0324711/step Wall: 11071, 0.0324711/step, 2.52824 hours remaining, 178.539062 MB of memory in use. ENERGY: 341200 229.4318 737.3422 713.6346 41.4171 -152971.4899 13566.2210 43.9550 0.0000 24555.5954 -113083.8928 302.2069 -137639.4882 -113028.9608 298.8810 -156.9967 -121.0363 399041.8848 -3.3232 -3.3762 PRESSURE: 341600 -35.9701 132.491 -25.2013 148.521 132.388 29.1534 42.2611 -3.50718 145.625 GPRESSURE: 341600 -23.1288 130.444 -46.187 167.608 249.587 89.2083 61.7893 -28.4896 133.544 PRESSAVG: 341600 54.9644 -7.32719 -38.1739 -8.09666 -65.623 -2.90971 -26.5649 8.19431 12.6184 GPRESSAVG: 341600 55.544 -7.4335 -39.5161 -8.59972 -66.1866 -3.44334 -26.2309 8.18536 12.1783 TIMING: 341600 CPU: 11084, 0.0324466/step Wall: 11084, 0.0324466/step, 2.52273 hours remaining, 178.539062 MB of memory in use. ENERGY: 341600 216.7378 691.0423 727.5611 43.3254 -153080.1623 13907.0297 42.1330 0.0000 24280.6693 -113171.6637 298.8234 -137452.3330 -113112.6680 299.9372 80.6809 120.0007 399696.7719 0.6533 0.5119 LDB: ============= START OF LOAD BALANCING ============== 11116.9 LDB: ============== END OF LOAD BALANCING =============== 11116.9 LDB: =============== DONE WITH MIGRATION ================ 11116.9 LDB: ============= START OF LOAD BALANCING ============== 11118.5 LDB: ============== END OF LOAD BALANCING =============== 11118.5 LDB: =============== DONE WITH MIGRATION ================ 11118.5 PRESSURE: 342000 110.332 86.9034 83.346 111.815 88.3052 -46.2003 16.7606 1.76428 168.847 GPRESSURE: 342000 87.5605 90.5283 14.8587 30.5647 209.123 -81.8016 85.1584 17.344 179.037 PRESSAVG: 342000 -83.4176 40.5557 31.7811 20.4562 11.17 -33.7072 5.49397 -64.2024 33.84 GPRESSAVG: 342000 -83.4915 39.43 32.2931 21.9827 10.7765 -33.3439 5.7132 -64.7584 34.3232 TIMING: 342000 CPU: 11097, 0.0324547/step Wall: 11097, 0.0324547/step, 2.51975 hours remaining, 178.539062 MB of memory in use. ENERGY: 342000 256.1606 680.9891 724.0276 35.0364 -152778.4672 13681.6003 49.2183 0.0000 24382.9587 -112968.4762 300.0822 -137351.4350 -112906.3470 299.7156 122.4948 158.5733 397374.0029 -12.8025 -12.7973 PRESSURE: 342400 99.8874 -82.5121 144.011 -100.916 -174.566 -249.382 89.0572 -209.087 -105.887 GPRESSURE: 342400 112.877 -150.888 90.5818 62.2079 -123.158 -221.002 19.6738 -134.816 -55.3663 PRESSAVG: 342400 -56.0993 -3.45789 4.01419 2.17677 136.246 -11.9877 22.7737 0.586126 -90.6882 GPRESSAVG: 342400 -56.1152 -2.4373 4.19883 1.49234 136.855 -12.6837 21.7361 0.630354 -91.3318 TIMING: 342400 CPU: 11110, 0.0324539/step Wall: 11110, 0.0324539/step, 2.51608 hours remaining, 178.539062 MB of memory in use. ENERGY: 342400 246.3956 671.8798 731.9700 39.6785 -152851.9055 13695.9076 44.1835 0.0000 24394.8963 -113026.9942 300.2292 -137421.8905 -112963.3256 300.2846 -60.1884 -21.8825 398451.3422 -3.5139 -3.5306 PRESSURE: 342800 72.9204 10.0226 -52.0034 53.5721 269.401 -69.3261 -91.3187 -76.1674 -84.2052 GPRESSURE: 342800 107.357 2.04451 -35.016 101.48 224.755 -199.204 -74.4718 38.1246 41.8798 PRESSAVG: 342800 -34.3344 83.0846 63.5203 82.2818 107.375 -22.6394 44.976 16.9615 -81.1312 GPRESSAVG: 342800 -34.4323 83.0428 62.6985 81.4467 106.947 -23.556 45.1202 16.3326 -80.608 TIMING: 342800 CPU: 11123, 0.0324588/step Wall: 11123, 0.0324588/step, 2.51285 hours remaining, 178.539062 MB of memory in use. ENERGY: 342800 222.7694 712.2583 720.4413 32.8995 -152806.7112 13728.2073 37.6272 0.0000 24327.8320 -113024.6761 299.4038 -137352.5081 -112977.6412 299.5613 86.0388 124.6641 398866.2884 -2.6969 -2.6979 PRESSURE: 343200 268.92 -65.5875 26.4741 33.0304 39.7707 17.5391 -11.788 -52.6358 -186.043 GPRESSURE: 343200 260.706 -103.567 63.7344 87.0705 118.334 25.819 3.74079 -28.2503 -139.316 PRESSAVG: 343200 -14.0706 -38.2859 6.92054 -57.9568 36.9862 -56.8624 -24.9231 -45.6787 -24.5508 GPRESSAVG: 343200 -14.4132 -38.1463 7.67253 -57.4642 37.5103 -56.2425 -24.2231 -44.3626 -24.8879 TIMING: 343200 CPU: 11135.9, 0.0324445/step Wall: 11135.9, 0.0324445/step, 2.50814 hours remaining, 178.539062 MB of memory in use. ENERGY: 343200 207.9962 686.5989 706.6154 40.1107 -152881.2029 13826.3791 46.5000 0.0000 24206.9229 -113160.0797 297.9158 -137367.0026 -113094.7831 299.1809 40.8826 79.9084 399134.5424 -0.5451 -0.5969 PRESSURE: 343600 20.7024 -86.3066 22.5516 -36.1711 -69.2565 -113.375 -45.538 -87.1792 -169.265 GPRESSURE: 343600 96.4653 -45.2051 29.2354 -96.1042 -99.3195 -122.397 -6.68698 -68.0526 -102.444 PRESSAVG: 343600 -27.4282 8.86435 50.3178 30.8441 0.309134 -0.0798857 35.5804 21.7194 39.4465 GPRESSAVG: 343600 -27.2011 7.99654 49.4365 31.7554 -0.514068 0.308664 35.4829 21.3657 39.8081 TIMING: 343600 CPU: 11148.9, 0.0324295/step Wall: 11148.9, 0.0324295/step, 2.50338 hours remaining, 178.539062 MB of memory in use. ENERGY: 343600 233.7559 699.1378 721.5659 36.0778 -152673.9293 13588.9310 42.2339 0.0000 24383.0757 -112969.1514 300.0837 -137352.2271 -112908.8161 299.7578 -72.6063 -35.0994 399059.1671 4.1092 4.0310 LDB: ============= START OF LOAD BALANCING ============== 11181.8 LDB: ============== END OF LOAD BALANCING =============== 11181.8 LDB: =============== DONE WITH MIGRATION ================ 11181.8 LDB: ============= START OF LOAD BALANCING ============== 11183.4 LDB: ============== END OF LOAD BALANCING =============== 11183.4 LDB: =============== DONE WITH MIGRATION ================ 11183.4 PRESSURE: 344000 70.7588 210.562 -24.4705 274.636 74.4151 -232.686 -43.5658 -250.265 -330.197 GPRESSURE: 344000 114.991 269.496 -7.53647 224.716 90.3646 -322.336 -116.487 -181.225 -296.443 PRESSAVG: 344000 103.815 51.4326 18.2305 35.5409 5.31387 -4.61332 -21.5471 -8.13125 -82.7653 GPRESSAVG: 344000 103.546 50.2939 19.4894 35.1291 6.17131 -4.62398 -21.6972 -7.64852 -82.8392 TIMING: 344000 CPU: 11161.9, 0.0324747/step Wall: 11161.9, 0.0324747/step, 2.50326 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 344000 244.3433 702.7394 714.5367 41.8438 -152401.5184 13518.1175 35.9316 0.0000 24286.2675 -112857.7386 298.8923 -137144.0061 -112806.4156 299.9485 -61.6743 -30.3625 399131.4940 8.7879 8.9592 PRESSURE: 344400 17.7773 -9.88695 25.0946 -38.3743 -54.0989 -282.873 94.0183 -204.698 -9.68193 GPRESSURE: 344400 30.5048 5.77712 77.6777 20.8781 -29.4972 -372.856 82.9746 -181.485 53.5432 PRESSAVG: 344400 9.56598 41.1126 -7.9448 32.1893 -6.03849 -32.1207 25.8948 -20.7665 -48.49 GPRESSAVG: 344400 9.80749 41.7527 -8.4075 32.3183 -6.30304 -31.5221 26.6018 -21.3477 -48.6355 TIMING: 344400 CPU: 11174.9, 0.0324584/step Wall: 11174.9, 0.0324584/step, 2.49839 hours remaining, 178.539062 MB of memory in use. ENERGY: 344400 243.4351 715.0206 694.5850 37.4081 -152679.3679 13588.6628 37.4296 0.0000 24332.2738 -113030.5529 299.4585 -137362.8267 -112973.3891 300.0539 -15.3345 18.1836 398665.4273 -14.9875 -15.0437 PRESSURE: 344800 -414.63 -70.9958 86.0438 -25.2732 163.146 -103.769 17.4574 -81.2086 -64.8018 GPRESSURE: 344800 -335.103 -145.601 125.156 31.9827 227.989 -137.133 -15.7343 -70.9539 -106.7 PRESSAVG: 344800 -35.1854 6.77397 -3.17184 25.7799 19.6177 -8.13424 -21.9361 -14.6095 33.7207 GPRESSAVG: 344800 -35.612 6.89159 -3.28913 26.4033 19.7114 -9.26453 -22.824 -13.6476 33.7168 TIMING: 344800 CPU: 11187.9, 0.0324563/step Wall: 11187.9, 0.0324563/step, 2.49463 hours remaining, 178.539062 MB of memory in use. ENERGY: 344800 243.0783 655.7661 728.9461 45.8896 -152825.6648 13644.0728 41.8336 0.0000 24425.4602 -113040.6182 300.6053 -137466.0783 -112986.2030 299.4999 -105.4289 -71.2711 398389.2057 6.0510 5.9387 PRESSURE: 345200 49.6381 35.1228 -12.7018 64.6551 162.982 227.439 -0.459544 260.479 -165.1 GPRESSURE: 345200 43.9649 7.71629 -29.0043 41.8923 213.511 200.848 5.21371 253.994 -113.512 PRESSAVG: 345200 -98.3511 12.6451 54.3099 30.7789 75.8049 16.6523 28.0265 -7.36734 21.6295 GPRESSAVG: 345200 -98.4393 13.3029 54.0104 29.2764 75.608 16.2349 29.1101 -7.77699 21.8028 TIMING: 345200 CPU: 11200.8, 0.0324581/step Wall: 11200.8, 0.0324581/step, 2.49116 hours remaining, 178.539062 MB of memory in use. ENERGY: 345200 247.5411 688.3115 715.4991 40.5336 -152979.6773 13782.2326 45.5770 0.0000 24444.5809 -113015.4015 300.8406 -137459.9824 -112958.1868 299.8261 15.8402 47.9880 397978.9764 -0.3056 -0.3428 PRESSURE: 345600 -94.6722 -24.0854 99.7523 -65.8022 219.331 -22.5972 82.2143 -31.4741 -24.5558 GPRESSURE: 345600 -21.4913 -25.9733 117.279 -8.2007 212.764 -121.429 149.553 -41.9338 7.81407 PRESSAVG: 345600 7.1104 13.9957 20.6633 17.8044 32.2374 23.0478 16.3651 9.05973 -41.585 GPRESSAVG: 345600 7.32635 14.2284 22.057 17.2702 32.5316 23.1386 15.0583 9.38568 -41.9801 TIMING: 345600 CPU: 11213.8, 0.0324452/step Wall: 11213.8, 0.0324452/step, 2.48656 hours remaining, 178.539062 MB of memory in use. ENERGY: 345600 242.8447 658.7714 716.5373 44.0072 -153072.7457 13877.6731 45.3225 0.0000 24247.5119 -113240.0777 298.4153 -137487.5896 -113186.2166 299.3691 33.3677 66.3621 398927.8930 -0.7457 -0.7074 LDB: ============= START OF LOAD BALANCING ============== 11246.7 LDB: ============== END OF LOAD BALANCING =============== 11246.7 LDB: =============== DONE WITH MIGRATION ================ 11246.7 LDB: ============= START OF LOAD BALANCING ============== 11248.4 LDB: ============== END OF LOAD BALANCING =============== 11248.4 LDB: =============== DONE WITH MIGRATION ================ 11248.4 PRESSURE: 346000 -243.933 -27.3544 -119.951 -80.5379 -368.885 142.984 -113.418 181.579 -116.579 GPRESSURE: 346000 -200.966 -1.75582 -198.728 -117.876 -345.53 60.0326 -37.6374 221.631 -90.5808 PRESSAVG: 346000 -73.0048 2.28172 -1.04122 1.43985 3.7637 10.9702 -8.47935 5.78018 35.6718 GPRESSAVG: 346000 -72.6738 2.21554 -1.09451 2.46294 3.48218 11.2854 -8.48342 5.37421 35.7297 TIMING: 346000 CPU: 11226.8, 0.0324501/step Wall: 11226.8, 0.0324501/step, 2.48333 hours remaining, 178.539062 MB of memory in use. ENERGY: 346000 232.2802 723.0563 728.7490 38.6050 -152722.8245 13502.6599 36.9635 0.0000 24091.0250 -113369.4856 296.4894 -137460.5106 -113309.9375 299.2180 -243.1325 -212.3592 399991.5115 -11.1898 -11.1540 PRESSURE: 346400 -44.7466 -67.0243 80.3598 -5.57172 -204.836 37.1369 130.066 63.5208 -53.3595 GPRESSURE: 346400 -16.9508 8.11567 165.187 -39.2613 -168.854 122.922 134.595 82.5669 -2.49214 PRESSAVG: 346400 -50.9178 -24.0962 -33.3045 -21.9913 29.9236 14.5206 -25.3749 40.9993 47.5006 GPRESSAVG: 346400 -50.7973 -24.234 -32.6264 -22.147 29.7526 15.0213 -25.7433 40.4773 47.1839 TIMING: 346400 CPU: 11239.8, 0.0324533/step Wall: 11239.8, 0.0324533/step, 2.47998 hours remaining, 178.539062 MB of memory in use. ENERGY: 346400 235.5657 692.0898 734.0408 40.8367 -152801.0597 13575.1925 40.9873 0.0000 24349.3650 -113132.9818 299.6688 -137482.3469 -113074.8615 298.9589 -100.9806 -62.7655 398952.6102 8.8355 8.7131 PRESSURE: 346800 -254.52 -120.655 -97.3214 -102.344 -264.996 -231.448 -121.761 -210.303 -193.666 GPRESSURE: 346800 -222.63 -120.005 -118.705 -50.0422 -231.79 -263.514 -38.4088 -16.7078 -157.572 PRESSAVG: 346800 -51.5076 27.1603 5.68095 36.3883 25.0417 -39.4829 8.44683 -42.7881 49.4194 GPRESSAVG: 346800 -51.3991 27.2664 4.5836 35.7619 24.3497 -39.5927 9.29037 -42.2263 49.8104 TIMING: 346800 CPU: 11252.8, 0.0324627/step Wall: 11252.8, 0.0324627/step, 2.47708 hours remaining, 178.539062 MB of memory in use. ENERGY: 346800 249.3228 730.4438 712.0113 37.3411 -152701.3515 13503.2472 36.5730 0.0000 24173.8816 -113258.5306 297.5091 -137432.4122 -113205.2433 299.0699 -237.7273 -203.9977 399788.2966 7.6512 7.5870 PRESSURE: 347200 87.2886 -68.7094 -59.8872 -79.9885 12.2646 136.256 -46.9944 93.6894 106.396 GPRESSURE: 347200 103.058 28.0405 -26.5495 -92.5446 124.557 171.181 -166.095 13.6341 82.22 PRESSAVG: 347200 55.5818 45.4552 27.8448 59.193 -30.3392 -40.9169 -7.65995 -36.6667 7.37973 GPRESSAVG: 347200 53.9685 44.9099 28.3368 58.6219 -28.9655 -40.9289 -9.27566 -37.0264 7.1701 TIMING: 347200 CPU: 11265.7, 0.0324548/step Wall: 11265.7, 0.0324548/step, 2.47288 hours remaining, 178.539062 MB of memory in use. ENERGY: 347200 235.5456 710.0042 712.7809 35.1459 -153356.4744 13804.3732 44.0668 0.0000 24325.3536 -113489.2043 299.3733 -137814.5580 -113433.2100 299.3123 68.6499 103.2783 396735.1039 10.8741 10.7244 PRESSURE: 347600 -107.136 -98.5606 77.2989 -87.5957 3.75568 -150.332 77.2896 -120.032 -250.311 GPRESSURE: 347600 -25.9039 -192.628 40.5771 -99.953 -55.0025 -185.434 73.7609 -95.6357 -167.683 PRESSAVG: 347600 32.404 18.0578 -11.9689 -4.35395 -90.2437 -19.6176 -31.0644 22.4955 37.9484 GPRESSAVG: 347600 33.0454 17.6017 -12.8119 -3.5149 -90.8107 -20.2131 -30.5226 23.5239 38.0092 TIMING: 347600 CPU: 11278.7, 0.032456/step Wall: 11278.7, 0.032456/step, 2.46936 hours remaining, 178.539062 MB of memory in use. ENERGY: 347600 240.4836 694.3968 710.2675 45.0288 -153280.9213 13757.3660 40.6660 0.0000 24378.8379 -113413.8746 300.0315 -137792.7125 -113354.5791 299.5005 -117.8971 -82.8632 398803.3557 -6.6304 -6.5854 LDB: ============= START OF LOAD BALANCING ============== 11311.6 LDB: ============== END OF LOAD BALANCING =============== 11311.6 LDB: =============== DONE WITH MIGRATION ================ 11311.6 LDB: ============= START OF LOAD BALANCING ============== 11313.3 LDB: ============== END OF LOAD BALANCING =============== 11313.3 LDB: =============== DONE WITH MIGRATION ================ 11313.3 PRESSURE: 348000 -237.28 47.6265 61.7638 58.7438 159.841 -141.913 93.6801 -163.085 12.8687 GPRESSURE: 348000 -168.854 31.762 -121.093 68.6241 150.12 -196.074 231.127 -128.457 61.8808 PRESSAVG: 348000 -12.1094 -24.6723 -24.505 -9.93056 -23.3059 -39.1206 -5.57473 -10.7124 15.6694 GPRESSAVG: 348000 -11.4935 -24.2047 -23.6766 -9.68834 -23.504 -39.1586 -5.3574 -11.8498 15.5675 TIMING: 348000 CPU: 11291.7, 0.0324476/step Wall: 11291.7, 0.0324476/step, 2.46512 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 348000 229.8805 635.3267 723.4778 41.7082 -153073.0438 13727.5928 44.1479 0.0000 24195.5073 -113475.4025 297.7753 -137670.9098 -113418.1436 298.8129 -21.5235 14.3822 398053.5453 -6.5820 -6.4767 PRESSURE: 348400 -397.191 -67.6944 -131.875 -5.23043 -206.219 -130.338 -190.853 -56.6299 -44.871 GPRESSURE: 348400 -371.156 -84.6786 -64.8703 6.34297 -178.788 -192.108 -276.618 -111.417 -0.237275 PRESSAVG: 348400 -30.4269 -31.8371 20.0017 9.46734 27.2059 5.58884 6.61016 -16.6106 -6.75519 GPRESSAVG: 348400 -30.2627 -31.3269 19.2888 7.95074 27.3772 5.91072 5.87547 -16.9191 -7.24248 TIMING: 348400 CPU: 11304.7, 0.032443/step Wall: 11304.7, 0.032443/step, 2.46116 hours remaining, 178.539062 MB of memory in use. ENERGY: 348400 232.0875 679.4104 715.3634 44.4526 -153097.7901 13619.2674 47.3058 0.0000 24212.7011 -113547.2018 297.9869 -137759.9030 -113486.6773 297.9712 -216.0935 -183.3937 397667.2352 -3.3254 -3.3760 PRESSURE: 348800 -309.909 -157.688 72.5589 -101.856 251.364 124.289 9.29078 59.404 -126.135 GPRESSURE: 348800 -239.646 -153.989 24.9522 -127.088 257.611 93.0646 -41.7373 -30.9243 -112.02 PRESSAVG: 348800 -37.81 33.2806 67.3383 26.8822 32.3075 -7.80359 26.4146 -4.05966 -47.0451 GPRESSAVG: 348800 -37.934 31.6652 67.1785 27.9069 31.9646 -7.95131 26.127 -2.7316 -46.6324 TIMING: 348800 CPU: 11317.7, 0.0324619/step Wall: 11317.7, 0.0324619/step, 2.45899 hours remaining, 178.539062 MB of memory in use. ENERGY: 348800 248.1863 671.4311 705.8866 39.5542 -153095.2158 13768.7126 38.2608 0.0000 24005.8446 -113617.3396 295.4411 -137623.1842 -113561.4232 297.5442 -61.5603 -31.3516 398796.4849 -17.5159 -17.5339 PRESSURE: 349200 128.714 56.2513 -198.721 74.766 -345.213 -138.149 -234.946 -192.998 -249.084 GPRESSURE: 349200 109.389 45.8479 -246.455 80.0393 -237.748 -203.763 -137.785 -126.584 -232.472 PRESSAVG: 349200 -2.03877 -13.4819 -14.3116 21.0179 -13.3909 38.8916 -46.2145 15.84 12.8134 GPRESSAVG: 349200 -1.78247 -11.8485 -14.2657 20.1625 -13.7174 39.1687 -45.1553 15.0612 12.8949 TIMING: 349200 CPU: 11330.7, 0.0324521/step Wall: 11330.7, 0.0324521/step, 2.45464 hours remaining, 178.539062 MB of memory in use. ENERGY: 349200 220.1387 701.4830 720.2970 44.0078 -152986.0739 13552.1614 41.0264 0.0000 24201.2560 -113505.7036 297.8460 -137706.9596 -113449.7069 297.1752 -155.1944 -120.2769 398482.2822 -0.8721 -0.8683 PRESSURE: 349600 -135.196 34.6051 -5.28715 61.3438 -262.942 199.084 3.66367 158.715 -8.49249 GPRESSURE: 349600 -87.1641 41.8289 65.3221 64.4258 -255.678 249.379 34.3751 211.29 32.0172 PRESSAVG: 349600 22.6834 24.0514 22.8733 36.3467 5.35364 0.949615 44.5621 -30.4058 -42.2507 GPRESSAVG: 349600 22.6046 23.1328 23.0883 38.0059 5.63585 0.388195 44.5763 -30.2481 -42.4481 TIMING: 349600 CPU: 11343.6, 0.0324567/step Wall: 11343.6, 0.0324567/step, 2.45138 hours remaining, 178.539062 MB of memory in use. ENERGY: 349600 230.6116 654.7761 724.6396 39.9195 -152756.5338 13514.9880 41.6778 0.0000 24116.6188 -113433.3024 296.8044 -137549.9213 -113377.1713 298.3699 -135.5437 -103.6084 398294.6393 -4.7379 -4.7359 LDB: ============= START OF LOAD BALANCING ============== 11376.5 LDB: ============== END OF LOAD BALANCING =============== 11376.5 LDB: =============== DONE WITH MIGRATION ================ 11376.5 LDB: ============= START OF LOAD BALANCING ============== 11378.2 LDB: ============== END OF LOAD BALANCING =============== 11378.2 LDB: =============== DONE WITH MIGRATION ================ 11378.2 PRESSURE: 350000 17.2162 214.06 53.2615 178.729 -127.242 -149.305 5.37863 -114.835 195.802 GPRESSURE: 350000 67.5462 228.499 9.48298 173.097 -46.0139 -144.814 71.267 -129.85 149.546 PRESSAVG: 350000 27.991 -0.144411 63.3687 -17.8088 -51.3242 -8.85652 20.2806 5.94006 -5.52359 GPRESSAVG: 350000 27.5745 -0.661636 63.3634 -18.3899 -50.9617 -9.04852 20.1062 5.8557 -5.51851 TIMING: 350000 CPU: 11356.6, 0.0324647/step Wall: 11356.6, 0.0324647/step, 2.44838 hours remaining, 178.539062 MB of memory in use. ENERGY: 350000 234.0429 674.5001 717.3118 39.0958 -153405.3614 13900.7409 40.7162 0.0000 24399.6882 -113399.2654 300.2881 -137798.9536 -113345.5540 297.9115 28.5922 57.0263 399762.6078 -9.6189 -9.6352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 350400 225.286 -21.9146 36.2286 -20.2907 -47.0164 163.333 8.81032 149.682 -26.7308 GPRESSURE: 350400 237.135 3.96948 63.5522 8.25605 -7.59118 87.3029 1.91073 178.032 7.71921 PRESSAVG: 350400 -32.5353 -55.3339 91.3736 -23.2326 9.97529 -16.3535 114.813 -9.87316 -17.3254 GPRESSAVG: 350400 -32.1145 -53.787 91.4081 -23.4684 9.14074 -15.4534 113.739 -9.54717 -17.2305 TIMING: 350400 CPU: 11369.7, 0.0326513/step Wall: 11369.7, 0.0326513/step, 2.45882 hours remaining, 178.539062 MB of memory in use. ENERGY: 350400 239.8552 702.8109 740.2142 38.8151 -153038.6063 13841.4503 37.3024 0.0000 24112.1583 -113325.9998 296.7495 -137438.1582 -113264.4134 298.2965 50.5130 79.0878 398809.9080 -13.2951 -13.4014 PRESSURE: 350800 -19.3566 -171.58 111.106 -114.324 -123.685 91.3603 159.596 92.1895 -241.605 GPRESSURE: 350800 -52.0045 -163.741 206.983 -57.3035 -97.3127 119.137 131.132 -46.1012 -150.571 PRESSAVG: 350800 46.3256 -6.72864 72.6849 -40.8253 19.5244 -27.7605 20.9345 -28.7201 -34.86 GPRESSAVG: 350800 46.502 -7.93871 72.9963 -41.5697 19.6564 -27.7801 21.0231 -29.7375 -35.0353 TIMING: 350800 CPU: 11382.7, 0.0324401/step Wall: 11382.7, 0.0324401/step, 2.43932 hours remaining, 178.539062 MB of memory in use. ENERGY: 350800 244.1365 668.0300 728.0875 40.8988 -152895.9221 13617.6053 40.1784 0.0000 24328.5200 -113228.4655 299.4123 -137556.9855 -113172.6467 298.6102 -128.2156 -99.9626 397731.6369 10.3300 10.3744 PRESSURE: 351200 -34.9952 -91.6586 8.11366 -100.737 25.1878 -17.2379 69.8783 -26.8348 -44.8549 GPRESSURE: 351200 50.3497 -84.5812 -116.066 -52.8404 -5.82385 -17.2286 156.322 -90.0381 -3.48611 PRESSAVG: 351200 -13.2589 2.02192 -7.50636 13.1772 9.19225 -40.8431 4.23197 -39.3865 -5.97992 GPRESSAVG: 351200 -13.2682 2.886 -7.8633 13.8436 9.19553 -42.1597 4.45149 -38.1353 -5.87974 TIMING: 351200 CPU: 11395.6, 0.0324677/step Wall: 11395.6, 0.0324677/step, 2.43778 hours remaining, 178.539062 MB of memory in use. ENERGY: 351200 229.3180 722.7594 720.2099 38.5976 -152789.0132 13536.7976 41.7536 0.0000 24329.4171 -113170.1599 299.4233 -137499.5770 -113105.5472 299.5435 -18.2207 13.6799 398877.0094 -3.3489 -3.3175 PRESSURE: 351600 -54.7953 38.2337 -94.9434 68.814 129.956 -65.3527 -61.0844 -84.951 -95.725 GPRESSURE: 351600 -67.0249 65.544 -0.350146 62.9249 188.98 -39.2442 -156.502 -125.003 -38.7027 PRESSAVG: 351600 -9.60417 -40.6289 5.02377 -16.9368 65.9664 -7.97321 13.4941 -26.6822 -55.8202 GPRESSAVG: 351600 -9.41417 -40.3108 4.68807 -17.0748 65.6821 -7.27537 13.4946 -27.6517 -55.5739 TIMING: 351600 CPU: 11408.6, 0.0324383/step Wall: 11408.6, 0.0324383/step, 2.43197 hours remaining, 178.539062 MB of memory in use. ENERGY: 351600 272.3866 672.8115 720.9048 41.5488 -153086.8183 13940.1510 46.2314 0.0000 24171.1609 -113221.6234 297.4756 -137392.7842 -113163.6790 299.5301 -6.8548 27.7510 398103.8336 0.1807 0.2313 LDB: ============= START OF LOAD BALANCING ============== 11441.5 LDB: ============== END OF LOAD BALANCING =============== 11441.5 LDB: =============== DONE WITH MIGRATION ================ 11441.5 LDB: ============= START OF LOAD BALANCING ============== 11443.2 LDB: ============== END OF LOAD BALANCING =============== 11443.2 LDB: =============== DONE WITH MIGRATION ================ 11443.2 PRESSURE: 352000 66.9992 176.357 -44.7909 238.088 -138.413 177.209 -14.6832 114.466 76.1214 GPRESSURE: 352000 104.845 236.163 -34.4286 157.141 -112.836 116.314 -57.4107 182.658 126.994 PRESSAVG: 352000 -38.8638 -22.1846 23.8803 4.06922 59.2794 72.4898 44.5569 76.5214 -41.4847 GPRESSAVG: 352000 -38.9204 -23.1594 24.6107 4.25008 60.232 72.7131 45.155 77.2084 -41.8665 TIMING: 352000 CPU: 11421.6, 0.0324703/step Wall: 11421.6, 0.0324703/step, 2.43076 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 352000 215.0615 700.6791 718.3499 42.6088 -153076.9140 13735.9645 38.1985 0.0000 24421.0889 -113204.9629 300.5515 -137626.0518 -113148.9805 299.2907 1.5693 39.6676 398170.4458 -7.0231 -6.8516 PRESSURE: 352400 393.268 96.5781 37.5319 157.645 -62.7233 112.912 39.1426 70.3493 -54.5058 GPRESSURE: 352400 413.007 92.3732 40.9834 158.172 -49.6712 22.4948 3.24651 147.578 31.7619 PRESSAVG: 352400 5.04613 -3.12346 35.6462 36.332 -17.7315 46.0972 39.0382 44.7589 38.7581 GPRESSAVG: 352400 5.66087 -2.69972 35.6752 36.3125 -18.1365 45.7083 38.591 44.9115 38.4138 TIMING: 352400 CPU: 11434.6, 0.0324571/step Wall: 11434.6, 0.0324571/step, 2.42617 hours remaining, 178.539062 MB of memory in use. ENERGY: 352400 226.1454 702.5197 715.2564 43.7164 -153006.2824 13781.2732 44.0749 0.0000 24418.3421 -113074.9542 300.5177 -137493.2964 -113014.5022 299.6137 92.0130 131.6993 398616.2735 8.6909 8.6461 PRESSURE: 352800 -242.581 -32.4881 156.349 -62.7627 243.005 17.7154 146.107 -3.143 -114.883 GPRESSURE: 352800 -164.417 32.11 106.47 -132.759 224.257 -14.9458 150.921 84.2015 -65.4065 PRESSAVG: 352800 -7.42452 54.8324 -44.6626 38.6571 56.2645 59.8073 -55.705 37.6189 -51.6875 GPRESSAVG: 352800 -7.41778 55.8031 -45.4691 37.9503 56.3467 60.6591 -55.2505 37.6653 -51.6793 TIMING: 352800 CPU: 11447.6, 0.0324411/step Wall: 11447.6, 0.0324411/step, 2.42137 hours remaining, 178.539062 MB of memory in use. ENERGY: 352800 242.7232 697.9862 719.7172 37.2220 -152790.9092 13614.5131 43.9890 0.0000 24258.4440 -113176.3143 298.5498 -137434.7583 -113115.7816 299.1788 -38.1527 -1.8554 398348.4213 -0.9492 -0.9168 PRESSURE: 353200 211.976 115.797 150.481 117.262 -101.338 -0.649417 84.6842 -63.7497 -191.92 GPRESSURE: 353200 240.722 116.21 115.944 72.0996 -78.7387 -63.3898 35.726 -89.1726 -146.369 PRESSAVG: 353200 30.8583 -12.3824 11.1381 -14.9512 9.20636 32.3436 -32.496 0.458848 -17.536 GPRESSAVG: 353200 31.3861 -13.4364 11.9625 -14.9762 7.98396 32.2921 -32.5085 0.12638 -17.2175 TIMING: 353200 CPU: 11460.5, 0.0324492/step Wall: 11460.5, 0.0324492/step, 2.41836 hours remaining, 178.539062 MB of memory in use. ENERGY: 353200 216.3391 706.6257 723.0571 47.4002 -153014.6595 13648.9260 55.0392 0.0000 24205.6227 -113411.6496 297.8998 -137617.2723 -113356.5071 299.1519 -27.0941 5.2048 398412.3181 7.5096 7.3842 PRESSURE: 353600 182.155 117.478 69.6339 150.154 344.559 -165.824 133.65 -110.664 64.4696 GPRESSURE: 353600 235.771 81.5844 121.088 105.032 335.449 -152.293 119.874 -139.489 113.368 PRESSAVG: 353600 -14.8549 -34.5954 22.137 0.140237 47.3984 0.205745 6.8314 8.66731 -50.7669 GPRESSAVG: 353600 -15.4578 -35.4006 20.6154 1.90318 49.059 -0.716118 7.49247 8.97638 -51.6348 TIMING: 353600 CPU: 11473.5, 0.0324594/step Wall: 11473.5, 0.0324594/step, 2.41552 hours remaining, 178.539062 MB of memory in use. ENERGY: 353600 215.7231 668.6587 722.5561 39.8667 -153354.4044 13992.2551 41.4218 0.0000 24267.5293 -113406.3935 298.6617 -137673.9228 -113348.7090 298.4435 197.0611 228.1961 398725.0160 -6.0745 -6.0112 LDB: ============= START OF LOAD BALANCING ============== 11506.5 LDB: ============== END OF LOAD BALANCING =============== 11506.5 LDB: =============== DONE WITH MIGRATION ================ 11506.5 LDB: ============= START OF LOAD BALANCING ============== 11508.1 LDB: ============== END OF LOAD BALANCING =============== 11508.1 LDB: =============== DONE WITH MIGRATION ================ 11508.1 PRESSURE: 354000 -206.466 191.4 -72.7141 156.38 -134.195 157.652 -7.96593 163.354 -60.049 GPRESSURE: 354000 -170.226 84.2983 -139.896 165.541 -127.521 172.565 71.6939 243.491 -3.80618 PRESSAVG: 354000 -21.3517 22.7272 20.8497 41.4557 -25.79 28.7352 35.478 11.4425 51.1392 GPRESSAVG: 354000 -20.1434 22.7742 21.3958 39.8716 -26.5116 29.5295 35.3569 11.0512 50.7673 TIMING: 354000 CPU: 11486.5, 0.0324844/step Wall: 11486.5, 0.0324844/step, 2.41377 hours remaining, 178.539062 MB of memory in use. ENERGY: 354000 248.8963 663.6085 723.2415 33.1340 -152856.8388 13688.2125 40.4416 0.0000 24322.1893 -113137.1152 299.3344 -137459.3045 -113081.0870 298.9914 -133.5700 -100.5176 399703.6121 1.3325 1.3708 PRESSURE: 354400 309.721 -125.683 68.819 -116.83 180.976 223.67 55.2282 263.894 89.5447 GPRESSURE: 354400 358.827 -39.8795 63.4506 -136.895 224.653 262.852 67.9935 209.815 110.321 PRESSAVG: 354400 31.2212 -25.677 14.7177 -52.3121 2.50277 19.6812 13.8225 43.8044 -28.2047 GPRESSAVG: 354400 31.3795 -25.7932 15.4471 -51.7272 2.80091 18.8792 13.3282 43.5685 -27.9338 TIMING: 354400 CPU: 11499.5, 0.0324667/step Wall: 11499.5, 0.0324667/step, 2.40885 hours remaining, 178.539062 MB of memory in use. ENERGY: 354400 226.9140 667.1445 722.5237 42.5844 -152918.7613 13910.0731 43.6911 0.0000 24192.0424 -113113.7882 297.7326 -137305.8306 -113058.6914 299.6546 193.4140 231.2670 398533.7761 1.8398 2.0822 PRESSURE: 354800 -37.5646 57.1074 -126.509 79.6189 -217.671 27.7534 -99.2433 24.8172 -68.7908 GPRESSURE: 354800 -56.1083 73.6633 -190.133 53.7857 -124.274 68.6471 12.5107 -11.2659 -44.8561 PRESSAVG: 354800 52.5416 -12.5115 35.8258 -4.34423 -61.7424 -11.6157 34.1209 -12.7915 19.08 GPRESSAVG: 354800 52.035 -11.3634 36.1384 -4.79608 -62.3306 -10.2923 33.822 -13.2969 20.2629 TIMING: 354800 CPU: 11512.5, 0.032457/step Wall: 11512.5, 0.032457/step, 2.40452 hours remaining, 178.539062 MB of memory in use. ENERGY: 354800 234.9908 664.0316 723.5982 38.1533 -153124.4023 13711.8825 43.8952 0.0000 24402.3186 -113305.5321 300.3205 -137707.8507 -113236.6756 298.2833 -108.0087 -75.0795 398205.7598 3.2931 3.3224 PRESSURE: 355200 -269.906 -55.1519 -23.1098 -16.0982 -147.978 -64.3931 50.5888 -88.8262 -417.671 GPRESSURE: 355200 -212.529 -49.5573 -39.5566 35.1814 -146.194 -141.856 138.086 -39.8121 -383.182 PRESSAVG: 355200 -47.8334 -23.2612 18.2322 -15.0927 40.7298 -27.0721 6.89774 -23.1699 29.0937 GPRESSAVG: 355200 -47.856 -23.9469 18.5902 -15.4575 41.127 -27.4088 7.37505 -22.133 28.5102 TIMING: 355200 CPU: 11525.5, 0.0324536/step Wall: 11525.5, 0.0324536/step, 2.40066 hours remaining, 178.539062 MB of memory in use. ENERGY: 355200 228.9112 652.4360 709.8774 36.5946 -152950.4810 13648.9218 43.9498 0.0000 24292.8516 -113336.9386 298.9733 -137629.7903 -113276.5452 298.1090 -278.5182 -247.3019 400802.9370 7.3300 7.2604 PRESSURE: 355600 -316.171 74.9401 -410.993 98.1615 -192.277 -91.6323 -322.84 -87.7126 -50.8445 GPRESSURE: 355600 -230.743 34.5941 -337.732 40.2253 -230.879 -149.288 -172.459 -100.848 1.90297 PRESSAVG: 355600 -57.5466 -82.8497 2.56648 -51.8591 11.3983 -34.3901 30.2942 -81.0703 36.4527 GPRESSAVG: 355600 -58.123 -81.9986 1.45438 -52.1201 11.5152 -33.3921 31.4778 -82.3751 36.7656 TIMING: 355600 CPU: 11538.5, 0.0324539/step Wall: 11538.5, 0.0324539/step, 2.39708 hours remaining, 178.539062 MB of memory in use. ENERGY: 355600 246.0673 672.7635 712.5823 41.1180 -152837.1865 13687.6885 46.3484 0.0000 24145.7984 -113284.8200 297.1635 -137430.6184 -113226.0396 299.1152 -186.4311 -153.2396 401279.5362 -3.2319 -3.2807 LDB: ============= START OF LOAD BALANCING ============== 11571.4 LDB: ============== END OF LOAD BALANCING =============== 11571.4 LDB: =============== DONE WITH MIGRATION ================ 11571.4 LDB: ============= START OF LOAD BALANCING ============== 11573 LDB: ============== END OF LOAD BALANCING =============== 11573 LDB: =============== DONE WITH MIGRATION ================ 11573 PRESSURE: 356000 113.451 4.33234 0.322185 44.1766 259.851 127.775 -18.8101 133.202 -212.238 GPRESSURE: 356000 141.304 -88.6852 25.5482 158.927 248.163 190.06 -20.4166 64.3752 -138.819 PRESSAVG: 356000 -22.013 -14.8335 -81.7946 -16.5864 24.7939 22.2804 -40.0911 19.8373 -8.75142 GPRESSAVG: 356000 -21.0319 -14.4382 -81.0927 -15.2376 24.0134 21.3039 -41.7555 20.0271 -8.74532 TIMING: 356000 CPU: 11551.4, 0.0324783/step Wall: 11551.4, 0.0324783/step, 2.39527 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 356000 226.6412 695.5531 716.0363 39.8324 -152843.0128 13833.8922 47.1542 0.0000 24355.6334 -112928.2699 299.7460 -137283.9033 -112870.2195 299.4139 53.6878 83.5492 400417.6299 -1.9902 -1.9213 PRESSURE: 356400 224.448 52.7085 4.23985 93.9296 167.565 0.622386 15.5683 -62.5086 172.174 GPRESSURE: 356400 300.821 161.511 -14.9676 32.8064 203.382 -3.00801 19.33 -59.2899 172.116 PRESSAVG: 356400 -41.1757 -35.45 -32.1635 0.138541 32.5329 0.753563 -26.2079 61.2066 17.1735 GPRESSAVG: 356400 -42.1788 -36.4831 -31.4878 -1.30463 33.5245 1.17506 -26.2697 62.421 17.5655 TIMING: 356400 CPU: 11564.4, 0.032462/step Wall: 11564.4, 0.032462/step, 2.39046 hours remaining, 178.539062 MB of memory in use. ENERGY: 356400 222.8510 671.6873 724.9274 41.3431 -153127.0594 13916.0491 39.2437 0.0000 24387.5287 -113123.4291 300.1385 -137510.9579 -113070.2465 300.3118 188.0626 225.4397 398699.6482 2.8436 2.9704 PRESSURE: 356800 -265.765 -59.7804 -110.51 -30.5742 -343.245 2.27551 -102.828 20.3107 -76.1393 GPRESSURE: 356800 -233.082 -142.698 -63.8149 -31.9053 -293.697 -4.34293 -143.006 -57.399 -55.5919 PRESSAVG: 356800 -35.2078 15.4631 -31.1267 36.5742 -34.9637 -12.7238 2.41192 -14.6861 68.8243 GPRESSAVG: 356800 -33.8645 16.0841 -30.9608 36.5723 -34.5306 -13.6243 3.17458 -13.6785 67.6038 TIMING: 356800 CPU: 11577.4, 0.0324691/step Wall: 11577.4, 0.0324691/step, 2.38738 hours remaining, 178.539062 MB of memory in use. ENERGY: 356800 238.8070 648.6831 718.5185 34.1197 -152688.7823 13583.0135 43.5318 0.0000 24233.0116 -113189.0970 298.2368 -137422.1086 -113134.5719 299.1699 -228.3831 -194.1234 400410.7127 -0.4491 -0.2638 PRESSURE: 357200 -100.114 104.661 -83.2093 128.586 -267.527 -193.585 -24.6018 -148.853 141.83 GPRESSURE: 357200 -76.4575 163.367 -117.299 90.4257 -142.769 -186.715 -50.0971 -46.1946 105.828 PRESSAVG: 357200 16.6829 -39.4234 -40.8914 -8.10787 -39.6097 -7.82338 -27.6246 -8.29776 26.1905 GPRESSAVG: 357200 16.9842 -39.201 -41.7855 -8.27603 -40.2919 -6.58044 -27.5749 -9.74725 26.6353 TIMING: 357200 CPU: 11590.4, 0.0324739/step Wall: 11590.4, 0.0324739/step, 2.38412 hours remaining, 178.539062 MB of memory in use. ENERGY: 357200 226.1446 644.7683 720.5356 43.9460 -152729.5127 13590.8635 45.6862 0.0000 24468.6732 -112988.8953 301.1371 -137457.5685 -112931.5611 299.9423 -75.2708 -37.7995 399046.3984 1.0879 1.1092 PRESSURE: 357600 91.8799 10.2082 -27.3848 -5.11651 -93.3873 81.553 33.0435 87.8711 267.365 GPRESSURE: 357600 108.418 -14.4209 21.9316 -53.1745 -51.8424 144.251 -79.8676 45.95 324.873 PRESSAVG: 357600 10.2896 17.3037 -5.84297 14.4464 -2.61532 -41.0074 18.2855 -27.764 13.7686 GPRESSAVG: 357600 9.99743 16.9303 -5.67183 14.9813 -2.62025 -40.5754 17.394 -27.1444 13.1959 TIMING: 357600 CPU: 11603.4, 0.0324639/step Wall: 11603.4, 0.0324639/step, 2.37979 hours remaining, 178.539062 MB of memory in use. ENERGY: 357600 245.1694 659.8088 717.2708 42.6978 -152838.4046 13736.6949 38.2454 0.0000 24284.9239 -113113.5936 298.8757 -137398.5175 -113059.6199 299.7749 88.6193 127.1494 398653.5164 7.1476 6.8577 LDB: ============= START OF LOAD BALANCING ============== 11636.3 LDB: ============== END OF LOAD BALANCING =============== 11636.3 LDB: =============== DONE WITH MIGRATION ================ 11636.3 LDB: ============= START OF LOAD BALANCING ============== 11637.9 LDB: ============== END OF LOAD BALANCING =============== 11637.9 LDB: =============== DONE WITH MIGRATION ================ 11637.9 PRESSURE: 358000 250.202 37.8072 -127.006 121.415 -194.634 29.6228 -119.77 79.6038 -65.0519 GPRESSURE: 358000 311.034 34.2758 -54.9103 71.1683 -193.908 66.501 -72.552 79.4234 -29.111 PRESSAVG: 358000 27.7445 -23.3917 -38.4443 -26.2416 -83.2829 -15.308 2.89401 -0.611509 72.5841 GPRESSAVG: 358000 27.0299 -22.2831 -37.6108 -27.1951 -83.2665 -16.2913 2.08465 0.440789 73.0286 TIMING: 358000 CPU: 11616.4, 0.0324858/step Wall: 11616.4, 0.0324858/step, 2.37778 hours remaining, 178.539062 MB of memory in use. ENERGY: 358000 227.0262 693.9819 713.0862 43.2628 -152660.9570 13817.2538 41.8104 0.0000 24032.2274 -113092.3083 295.7658 -137124.5356 -113029.0870 299.5023 -3.1611 29.3382 399747.9316 5.6819 5.5973 PRESSURE: 358400 -119.352 -30.9844 75.2978 -114.954 -244.05 55.1128 31.1541 68.6662 -62.2657 GPRESSURE: 358400 -72.0369 9.86884 67.7125 -88.0355 -220.238 81.0591 18.2742 25.6507 -30.3272 PRESSAVG: 358400 94.5247 -24.292 20.2888 -30.1372 -107.166 33.3152 27.2548 49.786 -0.755988 GPRESSAVG: 358400 95.2625 -24.2066 19.5783 -29.3455 -107.039 33.7539 27.731 49.0218 -0.974893 TIMING: 358400 CPU: 11629.4, 0.0324621/step Wall: 11629.4, 0.0324621/step, 2.37244 hours remaining, 178.539062 MB of memory in use. ENERGY: 358400 238.9745 665.0768 718.6635 34.5313 -152419.7375 13477.6055 40.0918 0.0000 24300.5804 -112944.2137 299.0684 -137244.7940 -112885.4743 299.9355 -141.8892 -107.5342 398769.3245 -4.4659 -4.2506 PRESSURE: 358800 248.083 -38.4153 -202.65 -33.0181 191.584 17.0208 -169.244 12.6588 -200.724 GPRESSURE: 358800 265.624 -10.4886 -167.373 8.08023 241.492 24.7825 -130.811 50.9636 -138.863 PRESSAVG: 358800 -15.2477 6.38165 -55.2811 -24.4625 -5.35501 19.5167 -30.7412 10.4568 49.6129 GPRESSAVG: 358800 -14.6492 4.86057 -54.7683 -23.2181 -4.95622 18.7613 -31.013 10.2685 48.6638 TIMING: 358800 CPU: 11642.4, 0.0324746/step Wall: 11642.4, 0.0324746/step, 2.36975 hours remaining, 178.539062 MB of memory in use. ENERGY: 358800 225.2055 688.5635 701.9335 46.2735 -152680.2679 13596.3415 39.3045 0.0000 24447.4812 -112935.1647 300.8763 -137382.6459 -112876.4761 300.2563 79.6476 122.7509 397613.4432 9.6700 9.6861 PRESSURE: 359200 -267.247 27.3785 174.198 24.1094 -84.6119 -191.118 204.066 -254.482 -199.889 GPRESSURE: 359200 -204.964 -31.0591 155.522 114.111 -47.3519 -223.618 142.182 -308.845 -193.518 PRESSAVG: 359200 -19.1342 66.294 -2.57529 57.9547 41.925 -67.0557 38.461 -32.3344 -13.5603 GPRESSAVG: 359200 -19.4513 68.0033 -3.93176 56.6628 42.2653 -66.7353 39.3742 -32.0443 -13.352 TIMING: 359200 CPU: 11655.4, 0.0324701/step Wall: 11655.4, 0.0324701/step, 2.36581 hours remaining, 178.539062 MB of memory in use. ENERGY: 359200 242.0985 691.4647 725.0113 40.8674 -152838.9166 13497.1260 41.9570 0.0000 24416.1775 -113184.2143 300.4911 -137600.3917 -113125.3190 299.3496 -183.9160 -148.6113 399409.6153 3.0768 3.1540 PRESSURE: 359600 -11.3129 145.973 -33.9757 150.557 47.0845 -185.919 -110.169 -170.744 -36.843 GPRESSURE: 359600 73.9942 205.032 -9.41439 170.858 44.9655 -240.998 -90.7529 -183.513 -14.9994 PRESSAVG: 359600 -34.9266 16.2445 20.2606 -6.59613 -27.8061 -61.3447 10.9365 -43.9505 41.4773 GPRESSAVG: 359600 -35.2916 15.6394 22.1115 -6.57907 -28.2955 -61.5908 10.1566 -44.0497 42.3501 TIMING: 359600 CPU: 11668.3, 0.0324752/step Wall: 11668.3, 0.0324752/step, 2.36257 hours remaining, 178.539062 MB of memory in use. ENERGY: 359600 231.6463 667.4766 717.5164 39.9681 -153034.2574 13751.5847 45.3544 0.0000 24407.0757 -113173.6353 300.3791 -137580.7109 -113117.1804 299.3113 -0.3571 34.6534 398884.6541 -7.0851 -7.0790 LDB: ============= START OF LOAD BALANCING ============== 11701.3 LDB: ============== END OF LOAD BALANCING =============== 11701.3 LDB: =============== DONE WITH MIGRATION ================ 11701.3 LDB: ============= START OF LOAD BALANCING ============== 11702.9 LDB: ============== END OF LOAD BALANCING =============== 11702.9 LDB: =============== DONE WITH MIGRATION ================ 11702.9 PRESSURE: 360000 -33.9975 149.267 -26.8558 59.164 -50.2393 66.6116 -114.559 29.417 -192.449 GPRESSURE: 360000 13.2388 189.917 28.1369 68.593 15.1273 45.1862 -83.1565 123.524 -201.674 PRESSAVG: 360000 -25.4956 28.7536 91.4012 -24.149 9.44771 -50.0318 59.5262 -21.4749 19.8348 GPRESSAVG: 360000 -25.3755 29.3167 90.1868 -25.6173 9.00757 -49.2627 60.0769 -22.2721 19.9072 TIMING: 360000 CPU: 11681.3, 0.0325122/step Wall: 11681.3, 0.0325122/step, 2.36165 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 250.2495 679.1335 714.9370 39.0511 -153120.1627 13682.3320 50.6853 0.0000 24399.7020 -113304.0723 300.2883 -137703.7743 -113234.3707 299.7171 -92.2285 -57.7692 398458.6422 1.2623 1.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 360400 187.119 92.0371 175.708 96.6519 191.35 -41.798 177.487 -26.112 144.988 GPRESSURE: 360400 162.255 74.4026 226.577 76.9905 261.544 -37.3137 79.8139 10.6027 200.067 PRESSAVG: 360400 -52.8325 -5.39363 -28.3585 12.4599 6.9238 4.40337 -39.0303 2.56033 70.5586 GPRESSAVG: 360400 -53.4913 -5.89255 -27.3572 13.766 7.55344 4.05318 -39.2813 2.48549 70.2397 TIMING: 360400 CPU: 11694.7, 0.0333973/step Wall: 11694.7, 0.0333973/step, 2.42223 hours remaining, 178.539062 MB of memory in use. ENERGY: 360400 248.3892 665.4049 717.0327 44.2207 -153176.9470 13851.5590 40.5124 0.0000 24155.6046 -113454.2235 297.2842 -137609.8281 -113393.5024 298.6233 174.4856 207.9556 398648.7959 8.2166 8.1006 PRESSURE: 360800 148.784 200.758 -18.5736 228.798 -112.934 59.3276 -24.1769 71.8025 176.949 GPRESSURE: 360800 173.274 157.97 30.1233 224.022 -18.7028 181.323 -61.5742 63.6712 163.898 PRESSAVG: 360800 -20.8301 32.7655 19.2905 23.4564 -40.3037 13.1428 -18.131 -16.3491 27.5964 GPRESSAVG: 360800 -20.9436 33.4847 17.2052 22.9454 -40.532 12.5916 -18.5892 -15.326 27.6174 TIMING: 360800 CPU: 11707.7, 0.0324637/step Wall: 11707.7, 0.0324637/step, 2.35091 hours remaining, 178.539062 MB of memory in use. ENERGY: 360800 242.1660 687.7008 710.4164 34.9624 -153348.2116 13910.1947 50.9543 0.0000 24308.9615 -113402.8554 299.1716 -137711.8170 -113342.9538 298.0366 70.9327 106.1562 398260.9982 -11.1791 -11.2861 PRESSURE: 361200 -182.861 82.2222 -55.3283 145.312 -94.7381 84.5947 -37.3563 118.807 83.6368 GPRESSURE: 361200 -192.35 128.478 8.6744 219.622 7.18272 4.84617 -95.2044 236.04 102.246 PRESSAVG: 361200 -17.0868 27.5783 -10.0942 14.6906 35.5264 15.1936 -10.2343 7.55872 -12.7602 GPRESSAVG: 361200 -16.9092 27.0878 -9.20816 15.4161 36.0923 15.2912 -10.7556 7.26825 -13.0728 TIMING: 361200 CPU: 11720.7, 0.0324862/step Wall: 11720.7, 0.0324862/step, 2.34893 hours remaining, 178.539062 MB of memory in use. ENERGY: 361200 254.9311 681.9139 718.4933 38.8801 -153251.9209 13796.2591 46.4465 0.0000 24320.8946 -113394.1025 299.3184 -137714.9971 -113335.2011 298.2607 -64.6542 -27.6404 398110.4988 1.8931 2.0368 PRESSURE: 361600 -149.079 6.76015 8.54653 -14.5743 103.803 -95.2318 -10.4017 -36.0016 -82.1635 GPRESSURE: 361600 -66.4886 17.2803 50.7103 -9.67766 36.299 -121.723 -35.2029 24.8592 19.9657 PRESSAVG: 361600 -6.41226 -40.7735 -11.0896 -57.8209 54.5251 24.3076 0.191509 28.752 -37.1423 GPRESSAVG: 361600 -6.16856 -41.4497 -9.58077 -56.8089 54.5686 24.3493 -0.715112 27.803 -36.9465 TIMING: 361600 CPU: 11733.7, 0.0324803/step Wall: 11733.7, 0.0324803/step, 2.3449 hours remaining, 178.539062 MB of memory in use. ENERGY: 361600 243.0475 702.1843 716.4439 34.5223 -153030.1827 13644.5561 42.5647 0.0000 24203.2843 -113443.5798 297.8710 -137646.8641 -113390.2382 297.8251 -42.4799 -3.4080 397334.4337 3.6569 3.8179 LDB: ============= START OF LOAD BALANCING ============== 11766.6 LDB: ============== END OF LOAD BALANCING =============== 11766.6 LDB: =============== DONE WITH MIGRATION ================ 11766.6 LDB: ============= START OF LOAD BALANCING ============== 11768.2 LDB: ============== END OF LOAD BALANCING =============== 11768.2 LDB: =============== DONE WITH MIGRATION ================ 11768.2 PRESSURE: 362000 -6.40891 180.622 135.325 141.295 -133.973 134.077 158.622 212.492 -91.134 GPRESSURE: 362000 -42.3794 143.335 120.797 166.413 -51.0756 149.02 206.037 158.875 -41.6325 PRESSAVG: 362000 33.2596 32.3961 -12.1803 0.406662 -72.2202 -10.777 -20.6384 5.75095 35.4647 GPRESSAVG: 362000 33.3895 32.6468 -14.7565 -1.34591 -72.6691 -11.0437 -17.7723 5.80716 36.0045 TIMING: 362000 CPU: 11746.7, 0.0324751/step Wall: 11746.7, 0.0324751/step, 2.34091 hours remaining, 178.539062 MB of memory in use. ENERGY: 362000 236.3759 685.8802 722.7993 44.3955 -152635.4116 13533.5164 41.8027 0.0000 24166.4034 -113204.2383 297.4171 -137370.6417 -113143.9001 298.6274 -77.1719 -45.0292 399567.3816 -1.1653 -1.0917 PRESSURE: 362400 102.259 -127.473 -168.821 -178.601 -471.775 14.2254 -135.187 31.5662 -191.189 GPRESSURE: 362400 114.427 -95.5897 -169.747 -146.07 -433.633 138.508 -135.64 -60.7567 -144.356 PRESSAVG: 362400 0.167094 -8.71642 24.3121 -43.9795 21.1776 10.796 27.6394 29.0643 -38.8872 GPRESSAVG: 362400 -1.0126 -10.0325 25.7691 -41.8513 21.9269 9.83928 26.5704 30.0957 -38.3557 TIMING: 362400 CPU: 11759.7, 0.0324717/step Wall: 11759.7, 0.0324717/step, 2.33706 hours remaining, 178.539062 MB of memory in use. ENERGY: 362400 251.4033 675.9284 723.0438 39.5474 -152865.4998 13600.6793 35.4152 0.0000 24204.5029 -113334.9793 297.8860 -137539.4823 -113278.0722 299.0767 -186.9017 -154.5206 399155.8741 -5.8475 -5.8138 PRESSURE: 362800 -8.67055 -31.8481 45.6613 -25.2723 98.4192 104.421 51.8345 160.386 27.3332 GPRESSURE: 362800 20.8961 -37.2409 43.0416 38.5364 172.361 127.725 0.621247 123.897 36.3125 PRESSAVG: 362800 -22.2169 -25.8264 -21.4359 -47.446 -25.7373 -3.91375 -39.9666 34.6629 64.8828 GPRESSAVG: 362800 -20.6517 -24.1735 -21.2923 -48.5255 -26.0734 -2.18175 -40.5262 32.7903 63.9114 TIMING: 362800 CPU: 11772.6, 0.032474/step Wall: 11772.6, 0.032474/step, 2.33362 hours remaining, 178.539062 MB of memory in use. ENERGY: 362800 237.0680 698.0076 723.6919 43.2260 -153232.8680 13903.6696 44.1371 0.0000 24445.9838 -113137.0840 300.8579 -137583.0678 -113075.8579 299.0958 39.0273 76.5233 399289.9017 5.6429 5.7288 PRESSURE: 363200 45.4929 -53.2235 37.315 -87.4622 23.7205 -40.1888 105.228 28.8966 207.72 GPRESSURE: 363200 120.384 -140.767 74.274 -122.679 13.6778 -137.743 147.713 108.564 236.894 PRESSAVG: 363200 77.786 -4.92176 35.6614 -19.0523 -73.7757 23.1206 59.6886 25.5195 22.8939 GPRESSAVG: 363200 76.6004 -6.08612 35.3164 -19.4695 -73.1411 23.1496 60.5203 26.5078 22.7217 TIMING: 363200 CPU: 11785.6, 0.0324578/step Wall: 11785.6, 0.0324578/step, 2.32884 hours remaining, 178.539062 MB of memory in use. ENERGY: 363200 219.5673 667.1519 702.2789 40.7450 -153299.5922 14057.5983 50.1709 0.0000 24430.8453 -113131.2347 300.6716 -137562.0800 -113073.7914 299.2223 92.3110 123.6517 400740.4596 8.9681 8.7270 PRESSURE: 363600 24.3568 15.5542 33.4666 19.1046 -63.8382 40.3729 -2.17229 25.4021 40.4993 GPRESSURE: 363600 25.8401 -61.5411 99.6474 96.2892 -0.973073 31.7518 -7.87919 -24.8439 77.241 PRESSAVG: 363600 26.5582 -36.8396 -20.3271 -32.5713 -37.2162 34.2317 -6.92473 67.2426 -8.53481 GPRESSAVG: 363600 26.3195 -35.0879 -19.7592 -31.8693 -37.6766 33.8293 -7.90766 66.6395 -7.73441 TIMING: 363600 CPU: 11798.6, 0.0324689/step Wall: 11798.6, 0.0324689/step, 2.32604 hours remaining, 178.539062 MB of memory in use. ENERGY: 363600 221.8955 705.2128 718.1681 43.2971 -153238.8051 13840.1752 43.1477 0.0000 24374.4093 -113292.4995 299.9770 -137666.9087 -113239.8879 298.6207 0.3393 34.0360 398299.1018 -6.3976 -6.3638 LDB: ============= START OF LOAD BALANCING ============== 11831.5 LDB: ============== END OF LOAD BALANCING =============== 11831.5 LDB: =============== DONE WITH MIGRATION ================ 11831.5 LDB: ============= START OF LOAD BALANCING ============== 11833.2 LDB: ============== END OF LOAD BALANCING =============== 11833.2 LDB: =============== DONE WITH MIGRATION ================ 11833.2 PRESSURE: 364000 -204.888 154.963 91.1344 187.444 68.4276 71.9583 24.6851 19.7963 -72.7296 GPRESSURE: 364000 -143.136 42.5778 102.095 259.925 78.1118 125.73 -9.0142 73.4183 -37.0172 PRESSAVG: 364000 16.7902 -28.8188 -24.0865 -39.3093 -6.37477 -11.4652 -40.7595 -19.6563 -24.9288 GPRESSAVG: 364000 17.0659 -29.1795 -24.1016 -40.0644 -6.9384 -12.5065 -40.8368 -19.8116 -24.3185 TIMING: 364000 CPU: 11811.6, 0.0324591/step Wall: 11811.6, 0.0324591/step, 2.32173 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364000 235.1947 682.0276 711.9195 39.8462 -153154.7823 13668.7718 47.7839 0.0000 24313.5232 -113455.7155 299.2277 -137769.2387 -113397.1941 298.6900 -69.7302 -34.0139 398933.4285 -4.8378 -4.7303 PRESSURE: 364400 48.5205 17.8586 133.091 27.0714 273.8 -28.1754 145.179 -39.7421 -31.6849 GPRESSURE: 364400 115.274 12.1947 117.522 -39.3435 249.368 -33.1614 152.443 6.74641 32.0063 PRESSAVG: 364400 -60.352 70.8325 16.9534 71.5092 46.1869 51.5799 11.4319 -13.5381 25.404 GPRESSAVG: 364400 -60.1956 72.1222 15.9117 70.911 46.3473 50.7046 12.2753 -12.0587 24.981 TIMING: 364400 CPU: 11824.6, 0.032463/step Wall: 11824.6, 0.032463/step, 2.3184 hours remaining, 178.539062 MB of memory in use. ENERGY: 364400 242.3884 698.6025 721.3443 40.9151 -153150.9082 13864.7981 39.3742 0.0000 24152.3698 -113391.1159 297.2444 -137543.4857 -113334.6964 297.8312 96.8786 132.2162 398040.8954 3.7463 3.7109 PRESSURE: 364800 -85.4417 106.754 12.7195 170.792 53.4393 -45.1651 96.7599 -46.6983 -55.9639 GPRESSURE: 364800 -43.1855 42.0319 30.7225 263.384 59.5113 -22.1142 93.3195 -88.1408 -11.4341 PRESSAVG: 364800 -44.8775 -36.4759 -35.1047 -18.7577 53.6239 31.634 -2.76978 53.79 17.4814 GPRESSAVG: 364800 -44.9487 -36.3745 -34.6104 -19.2845 53.8439 33.3149 -3.64157 52.1292 17.2335 TIMING: 364800 CPU: 11837.6, 0.0324662/step Wall: 11837.6, 0.0324662/step, 2.31502 hours remaining, 178.539062 MB of memory in use. ENERGY: 364800 269.7928 684.0305 719.1480 34.4650 -153068.2053 13742.2898 50.1312 0.0000 24050.4327 -113517.9153 295.9898 -137568.3480 -113456.4629 297.7801 -29.3221 1.6306 397806.1492 8.7426 8.7096 PRESSURE: 365200 69.2024 101.811 21.2346 90.5658 -101.004 -123.601 1.52208 -45.0696 156.716 GPRESSURE: 365200 76.4787 45.0661 141.393 130.193 33.1575 -158.394 -104.893 -26.1655 125.282 PRESSAVG: 365200 -14.9951 9.62653 -63.365 21.2221 7.60286 -28.9666 -60.216 -16.9567 14.3309 GPRESSAVG: 365200 -15.2404 9.30395 -63.3705 21.7762 7.85424 -29.4909 -60.2946 -16.1513 14.3064 TIMING: 365200 CPU: 11850.6, 0.0324727/step Wall: 11850.6, 0.0324727/step, 2.31187 hours remaining, 178.539062 MB of memory in use. ENERGY: 365200 244.1236 667.6149 713.6037 43.6394 -153231.4483 13819.9247 43.1131 0.0000 24177.1370 -113522.2919 297.5492 -137699.4289 -113467.2326 298.1351 41.6379 78.3062 397876.5373 2.3129 2.3068 PRESSURE: 365600 -17.4317 -98.7384 -114.956 -85.3767 -47.3389 126.004 -46.8313 126.302 -156.36 GPRESSURE: 365600 32.12 -126.889 -22.6086 -83.8444 -25.7484 191.304 -115.732 -49.4748 -144.718 PRESSAVG: 365600 21.8747 -0.588089 -1.2767 -11.6257 -11.1695 19.5121 -0.349941 36.1543 21.1005 GPRESSAVG: 365600 22.4899 -1.71522 -1.47889 -11.3402 -11.095 20.8133 -0.0771724 35.6972 20.33 TIMING: 365600 CPU: 11863.5, 0.0324708/step Wall: 11863.5, 0.0324708/step, 2.30813 hours remaining, 178.539062 MB of memory in use. ENERGY: 365600 255.0841 677.1467 730.1581 30.8837 -153191.8906 13747.8802 41.3234 0.0000 24295.6666 -113413.7478 299.0079 -137709.4145 -113358.0489 298.7684 -73.7103 -46.1154 398560.2547 10.6019 10.5750 LDB: ============= START OF LOAD BALANCING ============== 11896.5 LDB: ============== END OF LOAD BALANCING =============== 11896.5 LDB: =============== DONE WITH MIGRATION ================ 11896.5 LDB: ============= START OF LOAD BALANCING ============== 11898.1 LDB: ============== END OF LOAD BALANCING =============== 11898.1 LDB: =============== DONE WITH MIGRATION ================ 11898.1 PRESSURE: 366000 205.832 -69.0779 -36.8109 -5.37498 264.218 -162.235 -17.0001 -151.561 203.485 GPRESSURE: 366000 206.36 24.0991 -12.3605 -3.30825 343.647 -178.756 -48.5576 -188.18 228.914 PRESSAVG: 366000 22.0937 -70.2011 8.69673 -38.9928 57.3844 66.6706 41.2738 73.7253 -51.5794 GPRESSAVG: 366000 22.3614 -69.2691 7.9951 -38.4873 57.235 66.1975 42.9294 73.8578 -51.5602 TIMING: 366000 CPU: 11876.5, 0.0324861/step Wall: 11876.5, 0.0324861/step, 2.30561 hours remaining, 178.539062 MB of memory in use. ENERGY: 366000 231.3208 694.7291 727.1414 41.0156 -153174.3250 14041.2861 44.7159 0.0000 24101.4568 -113292.6594 296.6178 -137394.1162 -113236.2894 298.1693 224.5115 259.6405 398541.8706 9.2996 9.3454 PRESSURE: 366400 -291.929 -58.9799 -152.734 -2.33306 -103.439 217.648 -127.905 131.982 -31.1337 GPRESSURE: 366400 -290.433 -72.4931 -177.505 -37.5342 0.963927 252.692 -122.264 103.209 -27.7352 PRESSAVG: 366400 -40.7828 -43.9968 -23.4842 -82.9056 21.7849 6.2995 -25.8768 25.6947 19.2011 GPRESSAVG: 366400 -41.3834 -43.685 -22.4048 -82.871 22.4363 6.23875 -27.5561 26.1132 19.7215 TIMING: 366400 CPU: 11889.5, 0.032467/step Wall: 11889.5, 0.032467/step, 2.30065 hours remaining, 178.539062 MB of memory in use. ENERGY: 366400 246.3541 713.5583 718.0953 42.9441 -153620.6166 13911.0926 41.7923 0.0000 24486.0647 -113460.7154 301.3512 -137946.7800 -113398.6273 298.7231 -142.1673 -105.7348 398667.6259 0.0677 0.2581 PRESSURE: 366800 15.5434 -84.2688 227.957 -31.7841 226.505 -141.049 205.045 -172.239 -372.486 GPRESSURE: 366800 90.7768 -103.684 288.256 -35.9067 186.427 -24.8895 204.652 -178.057 -306.506 PRESSAVG: 366800 -54.5316 -9.29192 -40.5298 26.5724 43.2965 25.0881 -23.5564 -1.91865 20.2893 GPRESSAVG: 366800 -53.8855 -9.46789 -39.2706 26.2047 42.1019 25.5789 -24.8074 -2.57589 20.8316 TIMING: 366800 CPU: 11902.5, 0.0324642/step Wall: 11902.5, 0.0324642/step, 2.29684 hours remaining, 178.539062 MB of memory in use. ENERGY: 366800 259.1837 682.0705 710.6281 42.5157 -153136.2207 13797.8617 48.0958 0.0000 24173.0906 -113422.7746 297.4994 -137595.8652 -113364.4970 298.8696 -43.4793 -9.7675 399351.2142 3.0181 3.0160 PRESSURE: 367200 -33.8697 -61.0055 111.296 -84.4167 -235.073 -178.82 117.673 -108.384 -99.15 GPRESSURE: 367200 69.843 33.6235 124.996 -122.527 -198.597 -81.7341 101.885 -265.499 -137.601 PRESSAVG: 367200 -6.49639 101.803 45.2102 76.7888 -45.0097 -57.3696 62.2795 -68.0715 44.2863 GPRESSAVG: 367200 -7.16218 101.521 44.6889 76.9173 -43.4649 -57.8024 64.4856 -68.8233 44.0084 TIMING: 367200 CPU: 11915.5, 0.0324715/step Wall: 11915.5, 0.0324715/step, 2.29375 hours remaining, 178.539062 MB of memory in use. ENERGY: 367200 239.4057 685.0202 726.9466 44.6167 -152854.0383 13627.6378 54.2481 0.0000 24286.2874 -113189.8758 298.8925 -137476.1632 -113133.1916 299.1369 -122.6975 -88.7851 400215.2427 -2.4066 -2.2062 PRESSURE: 367600 -215.97 -194.782 32.9264 -159.254 -19.1626 -133.129 82.9429 -186.222 -105.665 GPRESSURE: 367600 -158.595 -104.263 9.49817 -200.226 -63.0071 -116.107 128.804 -202.957 -3.7634 PRESSAVG: 367600 -27.0015 -4.0131 -49.5067 -8.43787 -39.5517 -44.3638 -9.29351 -35.6353 71.2967 GPRESSAVG: 367600 -26.541 -3.4151 -50.3081 -9.31237 -39.6514 -44.3847 -9.42521 -33.919 71.5218 TIMING: 367600 CPU: 11928.5, 0.0324731/step Wall: 11928.5, 0.0324731/step, 2.29026 hours remaining, 178.539062 MB of memory in use. ENERGY: 367600 222.7138 684.7672 721.6337 38.4204 -152729.2839 13573.1717 44.4169 0.0000 24598.6150 -112845.5452 302.7363 -137444.1602 -112789.2192 300.3804 -113.5990 -75.1218 400060.2892 1.5812 1.7765 LDB: ============= START OF LOAD BALANCING ============== 11961.4 LDB: ============== END OF LOAD BALANCING =============== 11961.4 LDB: =============== DONE WITH MIGRATION ================ 11961.4 LDB: ============= START OF LOAD BALANCING ============== 11963 LDB: ============== END OF LOAD BALANCING =============== 11963 LDB: =============== DONE WITH MIGRATION ================ 11963 PRESSURE: 368000 -63.4607 32.9108 -81.4502 61.0239 43.631 -166.898 -71.3454 -187.601 103.204 GPRESSURE: 368000 -12.5784 13.1874 -37.8364 24.1523 35.874 -163.564 -183.835 -168.304 170.941 PRESSAVG: 368000 -66.4554 43.756 -9.67478 48.5806 40.636 15.2735 9.67091 2.17444 34.631 GPRESSAVG: 368000 -66.1695 43.3349 -9.22933 49.0422 40.1774 15.3219 10.4937 2.49615 34.9992 TIMING: 368000 CPU: 11941.5, 0.0324803/step Wall: 11941.5, 0.0324803/step, 2.28716 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368000 240.5281 664.5997 716.6481 35.8389 -152816.2180 13803.5139 47.3656 0.0000 24282.9049 -113024.8189 298.8509 -137307.7238 -112964.9807 299.8834 27.7916 64.7457 399605.7938 2.9372 3.0024 PRESSURE: 368400 222.714 -271.147 179.371 -217.078 80.295 89.2962 115.526 86.1596 47.2355 GPRESSURE: 368400 234.361 -239.112 187.78 -209.625 137.417 95.4195 -0.279345 72.9248 74.1158 PRESSAVG: 368400 -52.393 -11.3203 21.1726 7.20072 -44.7391 31.2675 34.9487 29.9478 75.8431 GPRESSAVG: 368400 -52.1007 -11.4221 21.1322 7.5778 -44.4972 31.9171 33.8956 29.9095 75.503 TIMING: 368400 CPU: 11954.5, 0.0324766/step Wall: 11954.5, 0.0324766/step, 2.28328 hours remaining, 178.539062 MB of memory in use. ENERGY: 368400 237.5457 691.0498 718.3467 35.3985 -153235.5457 13931.1287 42.0805 0.0000 24246.8643 -113333.1315 298.4073 -137579.9957 -113269.6599 299.1747 116.7482 148.6311 397465.3024 -7.0963 -7.0316 PRESSURE: 368800 87.5387 -50.6962 114.141 -103.237 113.33 154.756 71.6937 135 -95.8543 GPRESSURE: 368800 116.968 -40.641 75.0728 -150.16 208.232 145.249 25.0922 231.344 -99.0701 PRESSAVG: 368800 10.4481 -69.3095 40.3478 -48.4457 18.9582 76.5385 74.3329 87.7704 -30.7285 GPRESSAVG: 368800 10.2144 -70.9556 39.8127 -47.3235 19.4593 76.6758 75.0811 88.6493 -30.9034 TIMING: 368800 CPU: 11967.5, 0.0324677/step Wall: 11967.5, 0.0324677/step, 2.27906 hours remaining, 178.539062 MB of memory in use. ENERGY: 368800 227.5175 684.1689 717.9259 41.2069 -153128.3709 13896.7321 40.8207 0.0000 24433.7836 -113086.2153 300.7078 -137519.9989 -113027.8226 299.2180 35.0047 75.3767 398716.3987 -0.4407 -0.4099 PRESSURE: 369200 -16.3403 52.4935 140.843 21.6825 -158.299 -93.9152 171.34 -79.6793 -372.099 GPRESSURE: 369200 10.6584 46.9902 64.8394 54.5764 -96.5962 -94.8132 168.587 -23.9944 -354.192 PRESSAVG: 369200 40.1031 31.7179 10.867 -1.98114 16.1825 -57.5786 21.6106 -45.4599 -32.5044 GPRESSAVG: 369200 40.4425 33.146 11.0181 -2.12927 15.2671 -59.0954 21.7411 -45.7088 -32.5293 TIMING: 369200 CPU: 11980.4, 0.0324631/step Wall: 11980.4, 0.0324631/step, 2.27512 hours remaining, 178.539062 MB of memory in use. ENERGY: 369200 245.3689 671.8156 718.9630 43.3749 -152659.4238 13517.6887 44.0220 0.0000 24400.1710 -113018.0197 300.2941 -137418.1907 -112957.9808 300.6700 -182.2463 -146.7100 400189.1855 7.9270 7.7268 PRESSURE: 369600 87.6088 -149.357 98.7642 -181.244 97.453 5.67782 61.7637 1.84772 132.02 GPRESSURE: 369600 140.243 -128.024 82.5876 -77.2866 93.056 29.8528 0.250821 16.4385 181.049 PRESSAVG: 369600 3.32761 41.0767 -10.62 17.9065 -38.2683 56.3412 -23.342 13.9865 18.832 GPRESSAVG: 369600 2.55677 39.1774 -8.99467 17.8786 -37.3881 57.187 -24.3544 13.1 18.9722 TIMING: 369600 CPU: 11993.4, 0.032475/step Wall: 11993.4, 0.032475/step, 2.27235 hours remaining, 178.539062 MB of memory in use. ENERGY: 369600 232.5777 664.8695 731.4110 45.0519 -153259.3382 13875.0507 44.3527 0.0000 24491.2994 -113174.7253 301.4156 -137666.0247 -113113.1682 299.8432 105.6940 138.1161 398762.3908 -5.3696 -5.2864 LDB: ============= START OF LOAD BALANCING ============== 12026.4 LDB: ============== END OF LOAD BALANCING =============== 12026.4 LDB: =============== DONE WITH MIGRATION ================ 12026.4 LDB: ============= START OF LOAD BALANCING ============== 12028 LDB: ============== END OF LOAD BALANCING =============== 12028 LDB: =============== DONE WITH MIGRATION ================ 12028 PRESSURE: 370000 116.613 34.5942 -136.382 87.0368 251.259 -24.4851 -113.887 -47.5723 157.475 GPRESSURE: 370000 189.818 -74.7095 -142.123 172.31 233.244 -38.4079 -150.155 74.0648 203.342 PRESSAVG: 370000 -18.86 -0.815803 22.8024 17.2466 16.1144 52.7239 42.0703 32.8309 -15.479 GPRESSAVG: 370000 -18.3327 -1.22572 21.6911 16.3323 15.3033 52.8933 42.6218 33.2817 -15.7111 TIMING: 370000 CPU: 12006.4, 0.0324846/step Wall: 12006.4, 0.0324846/step, 2.26941 hours remaining, 178.539062 MB of memory in use. ENERGY: 370000 241.5107 710.4417 710.2694 38.6531 -153147.8523 13905.0030 36.2497 0.0000 24308.5827 -113197.1420 299.1669 -137505.7247 -113144.2336 299.0183 175.1155 208.8012 398487.0366 -6.0748 -6.2468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 370400 267.399 68.0901 191.175 89.5599 -108.08 136.351 121.902 89.9979 -104.201 GPRESSURE: 370400 265.704 -13.3129 184.023 149.852 -75.0278 61.0853 97.1539 242.221 -54.8455 PRESSAVG: 370400 -3.32089 27.608 33.4113 28.1916 9.01707 -28.0004 9.86755 -34.8785 -24.3113 GPRESSAVG: 370400 -3.18972 28.6265 34.2542 28.6825 9.3946 -27.8339 9.67625 -35.0994 -24.6075 TIMING: 370400 CPU: 12019.5, 0.0326437/step Wall: 12019.5, 0.0326437/step, 2.27689 hours remaining, 178.539062 MB of memory in use. ENERGY: 370400 255.3696 689.9275 714.6063 45.0981 -153241.8992 13792.2128 45.7717 0.0000 24307.3554 -113391.5577 299.1518 -137698.9131 -113330.7420 298.9241 18.3725 45.2768 398657.7152 -6.2051 -6.1342 PRESSURE: 370800 -185.852 132.449 18.8076 82.0905 229.946 41.1056 -28.1806 22.8918 93.8069 GPRESSURE: 370800 -144.31 29.2936 39.3523 21.61 229.688 18.1169 0.801775 70.9011 153.792 PRESSAVG: 370800 26.3626 15.8942 17.2873 9.55752 48.7897 4.61104 29.0482 -6.2371 -51.0765 GPRESSAVG: 370800 25.4717 16.6866 16.1726 9.0724 48.8655 3.87907 29.2623 -6.12757 -49.941 TIMING: 370800 CPU: 12032.5, 0.0324796/step Wall: 12032.5, 0.0324796/step, 2.26184 hours remaining, 178.539062 MB of memory in use. ENERGY: 370800 231.5031 698.1768 728.9812 44.2041 -153369.0743 13764.0050 40.9706 0.0000 24407.3094 -113453.9241 300.3819 -137861.2335 -113396.0846 299.0577 45.9667 79.7234 397574.5808 8.0253 8.1321 PRESSURE: 371200 -195.42 -87.1698 -153.494 -74.8304 -52.8639 -312.022 -114.674 -271.197 -159.944 GPRESSURE: 371200 -122.154 -26.5084 -243.099 -37.3762 -46.1095 -202.781 -121.871 -393.568 -134.183 PRESSAVG: 371200 37.3177 -25.3859 30.3598 -17.92 19.8978 12.2029 19.8956 -2.62301 -25.677 GPRESSAVG: 371200 36.881 -26.8701 29.7665 -16.6155 20.2423 12.9044 18.2996 -3.53372 -25.4795 TIMING: 371200 CPU: 12045.5, 0.0324721/step Wall: 12045.5, 0.0324721/step, 2.25771 hours remaining, 178.539062 MB of memory in use. ENERGY: 371200 229.0857 697.2650 720.1170 46.2172 -152906.8157 13570.1843 45.9245 0.0000 24296.6986 -113301.3233 299.0206 -137598.0218 -113240.8664 298.6070 -136.0759 -100.8152 398206.8374 10.5128 10.5479 PRESSURE: 371600 -7.00774 35.5881 71.902 -24.8322 8.17287 121.185 96.9873 132.369 -96.1398 GPRESSURE: 371600 75.0795 -25.7577 12.1555 -6.40115 38.1002 100.655 116.397 26.6213 -108.354 PRESSAVG: 371600 9.46765 -31.5947 -8.67589 -43.1275 40.1119 -29.5465 -1.98247 -1.31621 -12.6997 GPRESSAVG: 371600 10.1138 -30.1631 -6.90479 -43.6241 40.2531 -30.9468 -1.46625 -0.0701279 -13.613 TIMING: 371600 CPU: 12058.5, 0.0324591/step Wall: 12058.5, 0.0324591/step, 2.25321 hours remaining, 178.539062 MB of memory in use. ENERGY: 371600 231.4814 679.1396 710.4754 36.7786 -153037.7098 13780.4675 44.2361 0.0000 24267.9525 -113287.1787 298.6669 -137555.1312 -113227.7380 299.1045 -31.6582 1.6086 398754.4391 12.2933 12.2513 LDB: ============= START OF LOAD BALANCING ============== 12091.4 LDB: ============== END OF LOAD BALANCING =============== 12091.4 LDB: =============== DONE WITH MIGRATION ================ 12091.4 LDB: ============= START OF LOAD BALANCING ============== 12093 LDB: ============== END OF LOAD BALANCING =============== 12093 LDB: =============== DONE WITH MIGRATION ================ 12093 PRESSURE: 372000 354.43 40.6382 6.74258 3.26181 605.152 13.9206 -24.759 18.929 432.894 GPRESSURE: 372000 425.455 58.4062 78.7913 -25.1335 611.619 32.8402 -87.9853 5.54907 476.692 PRESSAVG: 372000 4.54587 17.1945 -56.5821 -15.6445 -9.67186 -13.0742 -73.6427 6.80565 8.00191 GPRESSAVG: 372000 4.25662 17.1243 -58.5936 -15.939 -9.34697 -12.4927 -73.1997 6.45216 8.33483 TIMING: 372000 CPU: 12071.4, 0.0324721/step Wall: 12071.4, 0.0324721/step, 2.2505 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 372000 225.0199 693.0040 727.9998 46.6970 -153681.4259 14231.5611 39.7495 0.0000 24260.4924 -113456.9021 298.5750 -137717.3945 -113402.7018 298.0225 464.1588 504.5886 396617.7125 0.9586 1.0815 PRESSURE: 372400 233.142 -139.803 60.2273 -185.828 249.501 16.5657 25.7203 22.8543 157.776 GPRESSURE: 372400 305.737 -53.1673 39.0788 -203.016 284.422 5.16135 -20.8732 36.3977 145.225 PRESSAVG: 372400 -47.2641 -10.3729 -32.099 -28.3648 25.3329 -47.5198 -3.17319 -29.8911 -9.41548 GPRESSAVG: 372400 -47.5276 -9.85058 -32.5277 -28.4033 25.0528 -46.9202 -2.4206 -30.2342 -8.3251 TIMING: 372400 CPU: 12084.4, 0.0324719/step Wall: 12084.4, 0.0324719/step, 2.24688 hours remaining, 178.539062 MB of memory in use. ENERGY: 372400 232.2181 654.6456 707.2308 43.9308 -153478.9662 14000.6146 37.9884 0.0000 24337.9441 -113464.3938 299.5283 -137802.3379 -113407.0274 298.2321 213.4729 245.1282 397934.5502 -10.4489 -10.2666 PRESSURE: 372800 -141.417 41.4131 -82.1584 -51.1078 -394.379 -29.7742 -63.3314 45.173 -125.954 GPRESSURE: 372800 -134.777 20.2672 -83.7422 34.8097 -306.551 37.6962 -21.7223 11.7347 -115.885 PRESSAVG: 372800 -40.9422 21.5518 38.2919 -18.9957 -14.5194 19.1612 8.7701 27.4407 -6.47433 GPRESSAVG: 372800 -39.9114 19.2428 39.1745 -18.1446 -14.9981 18.8386 8.69699 26.2643 -7.53203 TIMING: 372800 CPU: 12097.4, 0.0324779/step Wall: 12097.4, 0.0324779/step, 2.24368 hours remaining, 178.539062 MB of memory in use. ENERGY: 372800 257.6614 689.8759 719.3604 35.3073 -152905.1826 13609.4818 46.1375 0.0000 24229.8110 -113317.5473 298.1975 -137547.3583 -113256.1557 298.7132 -220.5836 -185.7377 400396.9661 -20.6453 -20.8139 PRESSURE: 373200 -373.03 114.635 -2.63563 152.059 276.396 105.86 67.576 64.3166 -49.4531 GPRESSURE: 373200 -320.736 96.4955 4.39588 210.782 310.071 87.4494 91.7618 131.447 -39.9647 PRESSAVG: 373200 -11.9541 66.0788 -4.84643 40.5927 -48.4634 -33.6893 30.5102 28.353 56.0262 GPRESSAVG: 373200 -12.3502 66.9509 -3.22177 40.2725 -48.3002 -33.9425 29.2362 29.5887 56.1393 TIMING: 373200 CPU: 12110.4, 0.0324532/step Wall: 12110.4, 0.0324532/step, 2.23837 hours remaining, 178.539062 MB of memory in use. ENERGY: 373200 254.5129 683.5612 708.1456 43.0203 -153000.9146 13740.2396 46.3032 0.0000 24264.8156 -113260.3163 298.6283 -137525.1319 -113207.1261 298.5230 -48.6954 -16.8764 398905.4808 -1.4638 -1.5037 PRESSURE: 373600 -249.719 209.237 49.2632 123.937 -3.53714 -22.5914 54.0298 131.754 -182.58 GPRESSURE: 373600 -196.165 129.25 -91.8586 116.107 64.6213 52.7982 178.905 117.47 -190.675 PRESSAVG: 373600 72.2877 21.415 79.4091 6.03161 -32.7866 9.0053 50.5718 37.4381 -12.682 GPRESSAVG: 373600 72.8804 22.0001 77.5149 5.67002 -33.058 8.92356 52.3153 36.6297 -13.0757 TIMING: 373600 CPU: 12123.4, 0.0324618/step Wall: 12123.4, 0.0324618/step, 2.23536 hours remaining, 178.539062 MB of memory in use. ENERGY: 373600 217.6434 677.0551 723.3655 39.4976 -153023.6566 13609.5965 42.7553 0.0000 24226.1797 -113487.5634 298.1528 -137713.7432 -113430.9647 298.7030 -145.2788 -107.4062 399810.5606 8.9397 8.9156 LDB: ============= START OF LOAD BALANCING ============== 12156.3 LDB: ============== END OF LOAD BALANCING =============== 12156.3 LDB: =============== DONE WITH MIGRATION ================ 12156.3 LDB: ============= START OF LOAD BALANCING ============== 12157.9 LDB: ============== END OF LOAD BALANCING =============== 12157.9 LDB: =============== DONE WITH MIGRATION ================ 12157.9 PRESSURE: 374000 -20.589 129.291 -78.0933 138.956 -285.911 -17.1033 -76.5226 80.407 -50.4262 GPRESSURE: 374000 49.7276 65.9296 -61.396 218.144 -313.928 -12.9118 -33.8594 59.3853 15.6152 PRESSAVG: 374000 53.5332 -6.28023 35.8556 -17.1779 -58.3684 -17.5081 38.1692 36.0519 -3.19374 GPRESSAVG: 374000 52.8054 -6.70812 36.6959 -18.5772 -58.5253 -18.0925 36.4212 37.0004 -2.82637 TIMING: 374000 CPU: 12136.4, 0.0324632/step Wall: 12136.4, 0.0324632/step, 2.23185 hours remaining, 178.539062 MB of memory in use. ENERGY: 374000 258.4648 696.2110 722.0510 40.2245 -153096.3523 13699.8537 52.5817 0.0000 24207.6657 -113419.2998 297.9249 -137626.9656 -113366.8257 298.9826 -118.9755 -82.8617 399161.9677 -2.6763 -2.8488 PRESSURE: 374400 -213.2 -15.1834 -38.1323 -42.4828 -109.632 75.3422 -31.3057 79.8987 30.6769 GPRESSURE: 374400 -107.344 5.3165 -69.7761 -56.0352 -78.2707 146.933 29.315 107.887 -15.4912 PRESSAVG: 374400 2.03016 28.1136 -53.8919 12.8689 31.5765 23.226 -68.2435 21.6448 -22.5926 GPRESSAVG: 374400 1.93151 27.6486 -54.0004 13.9232 32.0586 24.2526 -68.1456 22.6111 -23.1653 TIMING: 374400 CPU: 12149.4, 0.0324731/step Wall: 12149.4, 0.0324731/step, 2.22892 hours remaining, 178.539062 MB of memory in use. ENERGY: 374400 252.2627 699.8421 718.3951 37.2956 -152974.9441 13629.2234 41.5133 0.0000 24279.7657 -113316.6462 298.8122 -137596.4118 -113256.9915 298.3508 -97.3850 -67.0354 398989.6556 3.6714 3.6083 PRESSURE: 374800 -332.512 -181.55 24.7913 -184.54 -111.754 -164.305 18.7835 -79.7909 -205.829 GPRESSURE: 374800 -268.546 -210.529 68.0915 -153.504 -80.5862 -101.092 -81.0629 -49.6545 -194.895 PRESSAVG: 374800 11.8931 0.574173 -45.5472 21.9757 -35.1544 -38.8129 -67.24 -19.0213 38.9855 GPRESSAVG: 374800 12.0814 2.06565 -46.3811 22.904 -35.7524 -39.8942 -66.2099 -20.6471 39.0181 TIMING: 374800 CPU: 12162.4, 0.0324691/step Wall: 12162.4, 0.0324691/step, 2.22503 hours remaining, 178.539062 MB of memory in use. ENERGY: 374800 236.7383 692.8534 712.7165 50.6287 -152925.1901 13613.6192 42.9350 0.0000 24325.4221 -113250.2769 299.3741 -137575.6990 -113192.1033 299.0029 -216.6984 -181.3424 398834.1404 5.2414 5.1157 PRESSURE: 375200 490.044 32.1891 6.63379 7.22963 152.379 -73.8336 4.44785 -137.497 277.694 GPRESSURE: 375200 490.718 74.595 -40.2069 -75.8381 229.096 -0.402361 39.8312 -205.696 305.504 PRESSAVG: 375200 -31.6887 -43.8285 -12.5679 -17.785 -3.9939 -40.7521 24.4629 -32.6921 24.2987 GPRESSAVG: 375200 -31.9424 -44.2978 -12.0393 -18.317 -3.97919 -40.3033 24.6404 -31.2378 24.2854 TIMING: 375200 CPU: 12175.3, 0.0324542/step Wall: 12175.3, 0.0324542/step, 2.22041 hours remaining, 178.539062 MB of memory in use. ENERGY: 375200 243.5301 669.8007 736.0830 39.7252 -153645.9346 14229.6708 42.5045 0.0000 24258.3054 -113426.3148 298.5481 -137684.6202 -113375.4111 298.6036 306.7056 341.7728 397509.3644 -3.7946 -3.8787 PRESSURE: 375600 51.6514 -24.9785 -153.399 -49.5435 -289.897 -98.4682 -169.637 -103.405 -194.682 GPRESSURE: 375600 41.2573 -46.2025 -150.45 -103.627 -210.442 -90.2504 -120.968 -148.578 -162.832 PRESSAVG: 375600 8.80771 -47.8537 -22.5554 -59.2811 14.9077 2.3847 -13.325 41.7133 -20.4807 GPRESSAVG: 375600 8.6737 -48.1448 -23.0848 -59.6438 14.713 3.39056 -14.1606 40.7194 -20.1088 TIMING: 375600 CPU: 12188.3, 0.0324655/step Wall: 12188.3, 0.0324655/step, 2.21757 hours remaining, 178.539062 MB of memory in use. ENERGY: 375600 244.9879 674.0789 693.9648 40.3125 -152689.3433 13558.6018 39.7549 0.0000 24064.5392 -113373.1034 296.1634 -137437.6426 -113317.8971 298.3152 -144.3092 -110.6723 397849.5483 1.0782 1.0926 LDB: ============= START OF LOAD BALANCING ============== 12221.2 LDB: ============== END OF LOAD BALANCING =============== 12221.2 LDB: =============== DONE WITH MIGRATION ================ 12221.2 LDB: ============= START OF LOAD BALANCING ============== 12222.9 LDB: ============== END OF LOAD BALANCING =============== 12222.9 LDB: =============== DONE WITH MIGRATION ================ 12222.9 PRESSURE: 376000 88.1394 -143.384 127.922 -121.571 211.542 53.0463 163.387 100.278 27.1411 GPRESSURE: 376000 115.983 -244.538 75.4645 -48.6656 220.332 182.537 146.461 66.7476 104.114 PRESSAVG: 376000 -4.64557 11.8932 13.5967 14.2068 -10.062 -4.67223 14.6878 -12.8901 -25.7746 GPRESSAVG: 376000 -4.84762 12.8826 14.101 13.6358 -9.26199 -4.9999 15.6287 -11.6799 -26.0416 TIMING: 376000 CPU: 12201.3, 0.0324783/step Wall: 12201.3, 0.0324783/step, 2.21484 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 376000 211.3014 686.6168 714.5872 40.4192 -153168.5211 13713.9905 36.1836 0.0000 24354.0531 -113411.3693 299.7265 -137765.4224 -113350.8112 298.3918 108.9407 146.8098 397209.9139 -13.4941 -13.3837 PRESSURE: 376400 -169.034 -17.6266 -97.4007 54.8845 -28.5216 -249.391 -45.451 -237.448 258.151 GPRESSURE: 376400 -157.815 10.0051 -5.85578 86.4374 101.901 -127.061 -85.5693 -308.304 213.221 PRESSAVG: 376400 -19.2667 -19.1638 48.7095 -33.0588 -12.2879 -11.5463 56.4084 -0.903467 33.9035 GPRESSAVG: 376400 -19.3741 -20.3284 49.6732 -31.8824 -11.7035 -11.0478 55.9149 -1.73237 33.7432 TIMING: 376400 CPU: 12214.3, 0.0324764/step Wall: 12214.3, 0.0324764/step, 2.2111 hours remaining, 178.539062 MB of memory in use. ENERGY: 376400 238.7872 693.8038 718.5204 43.3615 -153113.4666 13696.9571 39.2903 0.0000 24365.1353 -113317.6111 299.8629 -137682.7463 -113263.6119 298.8832 20.1981 52.4357 397288.4333 0.7830 0.8885 PRESSURE: 376800 -20.5713 -62.3062 132.485 -116.192 28.7434 -155.744 217.27 -198.176 -109.186 GPRESSURE: 376800 -17.1854 -14.6283 72.9455 -167.758 95.5078 -61.6935 143.439 -272.45 -80.6947 PRESSAVG: 376800 -24.0025 13.1949 -26.458 34.0734 38.5402 -3.82051 2.57193 -7.68232 -7.94616 GPRESSAVG: 376800 -23.6708 13.9307 -26.754 33.7415 38.7039 -4.25717 3.12282 -8.12931 -8.14918 TIMING: 376800 CPU: 12227.3, 0.0324657/step Wall: 12227.3, 0.0324657/step, 2.20677 hours remaining, 178.539062 MB of memory in use. ENERGY: 376800 243.6787 696.6871 707.4684 34.7230 -153140.1755 13725.4303 41.7517 0.0000 24209.3925 -113481.0437 297.9462 -137690.4362 -113427.0880 297.9989 -33.6713 -0.7908 396573.1342 2.1972 2.2946 PRESSURE: 377200 176.392 151.401 -31.5756 205.305 11.7902 -49.5235 -35.1745 -84.3387 227.762 GPRESSURE: 377200 158.133 80.9476 71.4696 266.467 90.9675 65.002 20.0142 -183.021 261.751 PRESSAVG: 377200 10.5247 -38.4863 14.6211 -35.3147 -20.8361 7.43408 10.6663 1.21215 -4.72082 GPRESSAVG: 377200 10.9325 -39.1948 13.6016 -35.3964 -20.9155 7.32982 10.5585 1.25476 -4.67727 TIMING: 377200 CPU: 12240.3, 0.0324689/step Wall: 12240.3, 0.0324689/step, 2.20337 hours remaining, 178.539062 MB of memory in use. ENERGY: 377200 214.1054 689.0870 719.8010 42.1397 -153515.4546 13910.8651 44.2143 0.0000 24273.6701 -113621.5721 298.7372 -137895.2422 -113563.3736 297.8944 138.6482 170.2836 397568.8044 -5.0107 -4.8867 PRESSURE: 377600 -288.74 -29.3764 -35.5133 -154.145 -297.77 -197.484 -149.066 -130.472 -188.872 GPRESSURE: 377600 -269.821 -61.5711 -72.1522 -120.646 -295.87 -252.755 45.7761 -57.0841 -97.5938 PRESSAVG: 377600 13.1774 22.2161 52.1711 41.1304 -24.8207 5.46679 34.8338 19.2593 -5.94483 GPRESSAVG: 377600 13.2711 22.4607 53.8643 40.7732 -24.6436 5.66036 34.8005 19.5158 -5.58129 TIMING: 377600 CPU: 12253.3, 0.0324632/step Wall: 12253.3, 0.0324632/step, 2.19938 hours remaining, 178.539062 MB of memory in use. ENERGY: 377600 259.1107 693.4724 713.3688 37.5780 -152935.9136 13482.0003 49.2203 0.0000 24267.5633 -113433.5998 298.6621 -137701.1631 -113374.4069 298.5862 -258.4607 -221.0948 399213.4640 -5.8627 -5.6513 LDB: ============= START OF LOAD BALANCING ============== 12286.2 LDB: ============== END OF LOAD BALANCING =============== 12286.2 LDB: =============== DONE WITH MIGRATION ================ 12286.2 LDB: ============= START OF LOAD BALANCING ============== 12287.8 LDB: ============== END OF LOAD BALANCING =============== 12287.8 LDB: =============== DONE WITH MIGRATION ================ 12287.8 PRESSURE: 378000 -122.163 -150.445 -209.159 -131.553 -399.176 45.1301 -200.166 57.6601 133.374 GPRESSURE: 378000 -52.4063 -161.229 -105.175 -87.134 -362.429 110.982 -235.464 -43.7044 134.883 PRESSAVG: 378000 42.6028 14.3892 38.0093 8.76074 -25.0976 53.2413 35.084 38.3572 -0.741857 GPRESSAVG: 378000 42.5678 14.7748 38.3415 8.63707 -24.8759 52.5702 35.1317 38.2797 -0.645594 TIMING: 378000 CPU: 12266.3, 0.0324795/step Wall: 12266.3, 0.0324795/step, 2.19688 hours remaining, 178.539062 MB of memory in use. ENERGY: 378000 225.7599 680.4110 719.1177 46.7133 -152853.0047 13585.5933 42.8850 0.0000 24378.0541 -113174.4705 300.0219 -137552.5246 -113115.0185 299.3205 -129.3214 -93.3173 398803.2568 5.5878 5.6821 PRESSURE: 378400 206.384 -100.755 -78.3523 -128.947 -121.393 -294.075 -134.966 -257.2 188.96 GPRESSURE: 378400 245.959 -173.339 -143.736 -128.851 -88.6905 -356.091 -96.1096 -219.191 220.137 PRESSAVG: 378400 30.2892 22.2761 -0.0611341 15.5649 -18.7649 46.8071 -0.538595 7.21024 6.76043 GPRESSAVG: 378400 30.1847 21.4266 -1.27527 15.7648 -17.9291 46.7932 0.395921 8.04127 6.06329 TIMING: 378400 CPU: 12279.2, 0.0324695/step Wall: 12279.2, 0.0324695/step, 2.19259 hours remaining, 178.539062 MB of memory in use. ENERGY: 378400 217.3675 738.9935 733.3091 41.8968 -153114.3997 13819.8434 42.4745 0.0000 24236.6247 -113283.8902 298.2813 -137520.5148 -113230.4301 299.0215 91.3173 125.8018 397620.2758 6.0949 6.1063 PRESSURE: 378800 -213.692 -37.8743 21.2713 -40.0258 53.0028 -61.3822 36.7067 -55.7244 43.4687 GPRESSURE: 378800 -204.982 -17.2346 -3.44198 -75.0492 70.0041 -166.608 95.4116 -58.034 121.652 PRESSAVG: 378800 1.15849 -47.4773 -61.717 -35.42 -44.0623 -64.4492 -68.9843 -66.4912 10.6956 GPRESSAVG: 378800 0.879802 -46.7265 -60.5119 -36.0391 -43.9463 -64.3311 -70.4908 -66.3094 11.1379 TIMING: 378800 CPU: 12292.2, 0.0324547/step Wall: 12292.2, 0.0324547/step, 2.18798 hours remaining, 178.539062 MB of memory in use. ENERGY: 378800 238.2116 698.3182 706.8003 40.8296 -153077.1928 13734.1140 45.7969 0.0000 24401.5827 -113211.5396 300.3115 -137613.1223 -113156.3434 298.8329 -39.0734 -4.4418 398515.0160 -10.7361 -10.6429 PRESSURE: 379200 -320.468 37.2368 -75.6189 62.2389 -306.344 6.05086 -152.8 3.58276 -327.976 GPRESSURE: 379200 -300.735 63.2623 -64.2131 -14.1161 -271.406 -27.5813 -82.7257 103.686 -281.825 PRESSAVG: 379200 -38.3602 10.2443 -0.733942 16.7227 -13.0659 36.4585 -28.7763 33.1005 87.7328 GPRESSAVG: 379200 -37.7073 9.58597 -1.72276 17.6059 -12.634 35.9324 -27.3179 32.9161 86.8532 TIMING: 379200 CPU: 12305.2, 0.0324616/step Wall: 12305.2, 0.0324616/step, 2.18485 hours remaining, 178.539062 MB of memory in use. ENERGY: 379200 236.9755 684.1620 717.1533 39.7991 -152761.9359 13493.4599 43.6967 0.0000 24213.4929 -113333.1966 297.9966 -137546.6895 -113271.8316 299.7554 -318.2627 -284.6552 399542.8145 12.1023 12.1706 PRESSURE: 379600 -45.6624 30.7221 -71.2988 -9.43001 -159.792 -107.906 -10.1294 18.6171 266.067 GPRESSURE: 379600 -0.432519 -22.52 -56.8428 28.8516 -186.893 -149.367 -48.5195 8.13184 351.982 PRESSAVG: 379600 4.69883 18.85 -24.6567 27.6758 -5.19677 32.0652 -33.123 30.0342 1.11858 GPRESSAVG: 379600 4.93857 18.3328 -23.8341 27.9614 -5.93171 32.3885 -35.0131 30.1996 2.28028 TIMING: 379600 CPU: 12318.2, 0.0324768/step Wall: 12318.2, 0.0324768/step, 2.18226 hours remaining, 178.539062 MB of memory in use. ENERGY: 379600 239.7655 695.7176 713.3944 40.1638 -153141.6477 13803.0835 48.3866 0.0000 24303.7717 -113297.3648 299.1077 -137601.1365 -113244.6643 298.7837 20.2041 54.8852 397440.1646 0.2069 0.4290 LDB: ============= START OF LOAD BALANCING ============== 12351.1 LDB: ============== END OF LOAD BALANCING =============== 12351.1 LDB: =============== DONE WITH MIGRATION ================ 12351.1 LDB: ============= START OF LOAD BALANCING ============== 12352.7 LDB: ============== END OF LOAD BALANCING =============== 12352.7 LDB: =============== DONE WITH MIGRATION ================ 12352.7 PRESSURE: 380000 255.688 8.7128 -40.5318 43.2502 -136.438 82.7429 -83.6556 99.4888 329.168 GPRESSURE: 380000 360.571 -34.9761 -110.89 137.131 -122.396 92.7553 -192.401 83.1311 323.288 PRESSAVG: 380000 16.9997 -30.7451 -64.4363 -10.5589 -44.1039 -13.0128 -42.4976 9.6654 27.7578 GPRESSAVG: 380000 17.2296 -29.481 -66.0352 -10.5408 -43.3413 -11.6624 -41.2157 8.69916 26.9075 TIMING: 380000 CPU: 12331.2, 0.0324899/step Wall: 12331.2, 0.0324899/step, 2.17953 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 214.8355 709.5567 717.5224 43.7588 -153383.7837 13978.6251 39.4142 0.0000 24385.3073 -113294.7636 300.1112 -137680.0709 -113240.7860 298.5616 149.4725 187.1540 399452.5786 0.2179 0.2653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 380400 283.378 24.4318 -123.712 7.28388 215.344 166.907 -147.533 94.3363 5.64157 GPRESSURE: 380400 348.958 -11.3574 -232.481 27.8139 241.742 118.922 -67.0687 119.53 26.9368 PRESSAVG: 380400 -1.08649 -0.126809 3.72968 -5.39079 18.4401 57.1805 -26.3935 23.2418 8.84297 GPRESSAVG: 380400 -2.72984 -2.63026 4.6954 -4.19262 18.3995 56.503 -26.7388 23.5775 9.68335 TIMING: 380400 CPU: 12344.3, 0.0326615/step Wall: 12344.3, 0.0326615/step, 2.18742 hours remaining, 178.539062 MB of memory in use. ENERGY: 380400 236.5952 675.0943 711.8400 44.6459 -153423.1601 14164.6647 38.9225 0.0000 24458.7293 -113092.6683 301.0148 -137551.3976 -113034.6974 299.7020 168.1212 205.8790 398563.5235 8.7322 8.4510 PRESSURE: 380800 69.4152 41.02 -14.161 -64.6773 -494.034 -13.913 39.7675 -17.3089 -283.852 GPRESSURE: 380800 60.8552 27.3143 -63.5194 -13.2993 -418.498 -79.2135 159.703 98.4053 -249.378 PRESSAVG: 380800 40.5215 -1.12328 28.6842 -10.5581 -65.3796 33.2342 47.509 26.126 3.71177 GPRESSAVG: 380800 41.9691 1.20414 29.8148 -11.6688 -66.303 32.3688 46.7247 26.5689 3.33849 TIMING: 380800 CPU: 12357.3, 0.032488/step Wall: 12357.3, 0.032488/step, 2.17218 hours remaining, 178.539062 MB of memory in use. ENERGY: 380800 226.8771 685.7002 708.6214 47.0139 -153048.8472 13603.5007 44.2566 0.0000 24400.3349 -113332.5425 300.2961 -137732.8774 -113274.4277 298.8646 -236.1568 -202.3402 399449.5179 -7.0488 -6.9985 PRESSURE: 381200 -500.907 -102.13 -51.9192 -134.849 -311.707 -24.2953 9.93094 25.6699 -78.5982 GPRESSURE: 381200 -452.593 -89.0184 -53.1942 -79.3242 -276.804 -4.21512 -22.7469 24.3035 -62.2736 PRESSAVG: 381200 37.2565 -22.4743 -34.44 -61.6683 32.0102 -2.23438 -18.0269 25.5656 -33.6543 GPRESSAVG: 381200 36.7937 -23.9543 -36.4962 -61.4552 32.0006 -1.52821 -16.2624 24.6623 -33.2564 TIMING: 381200 CPU: 12370.2, 0.0324812/step Wall: 12370.2, 0.0324812/step, 2.16812 hours remaining, 178.539062 MB of memory in use. ENERGY: 381200 216.7363 716.1245 716.8729 36.9649 -152526.7583 13449.0541 39.0689 0.0000 24280.5516 -113071.3851 298.8219 -137351.9367 -113015.9138 298.8924 -297.0706 -263.8900 400911.5872 11.8708 11.8460 PRESSURE: 381600 -57.9596 -130.516 -104.356 -157.756 -225.918 -59.1733 -159.567 -92.6983 205.276 GPRESSURE: 381600 -49.187 -146.511 -48.8097 -149.434 -154.014 -148.971 -163.777 8.10678 212.529 PRESSAVG: 381600 -17.6458 -50.7303 -58.1436 -45.3991 30.9203 -20.4478 -37.1775 -19.1216 5.0497 GPRESSAVG: 381600 -17.635 -50.6496 -57.1398 -45.4883 30.7861 -19.592 -37.6155 -20.0474 5.53932 TIMING: 381600 CPU: 12383.2, 0.0324833/step Wall: 12383.2, 0.0324833/step, 2.16465 hours remaining, 178.539062 MB of memory in use. ENERGY: 381600 234.7879 652.2290 719.1479 35.9418 -152916.9701 13697.1270 39.6375 0.0000 24328.6570 -113209.4421 299.4140 -137538.0990 -113148.6731 299.4772 -26.2005 3.1091 398320.9466 6.1081 6.2301 LDB: ============= START OF LOAD BALANCING ============== 12416.2 LDB: ============== END OF LOAD BALANCING =============== 12416.2 LDB: =============== DONE WITH MIGRATION ================ 12416.2 LDB: ============= START OF LOAD BALANCING ============== 12417.8 LDB: ============== END OF LOAD BALANCING =============== 12417.8 LDB: =============== DONE WITH MIGRATION ================ 12417.8 PRESSURE: 382000 -233.042 82.4878 102.859 60.4705 -536.519 86.0874 46.1442 37.2632 -459.673 GPRESSURE: 382000 -181.739 63.8167 -10.0675 31.8771 -536.89 -7.2512 91.5564 100.645 -419.42 PRESSAVG: 382000 10.7745 -42.0646 21.8525 -39.4754 -53.0016 -2.55396 10.6859 -19.1067 -7.33355 GPRESSAVG: 382000 11.0964 -41.7288 22.1155 -39.5172 -52.3041 -3.72986 9.68264 -17.405 -8.41135 TIMING: 382000 CPU: 12396.2, 0.0325026/step Wall: 12396.2, 0.0325026/step, 2.16233 hours remaining, 178.539062 MB of memory in use. ENERGY: 382000 246.5892 653.4924 718.2197 34.1162 -152513.4485 13294.3320 40.1292 0.0000 24369.4222 -113157.1475 299.9157 -137526.5698 -113093.4998 299.8717 -409.7446 -379.3493 399168.7890 -16.5202 -16.5397 PRESSURE: 382400 186.598 -136.17 49.7032 -143.165 -354.426 55.6858 -3.27789 65.4954 -226.313 GPRESSURE: 382400 243.795 -26.4751 -8.12666 -121.695 -302.764 35.0769 -88.2603 -19.7226 -223.69 PRESSAVG: 382400 -21.9661 -21.9037 -6.77255 -12.7003 48.257 -8.0032 10.6704 -10.316 -28.7892 GPRESSAVG: 382400 -22.1626 -22.1728 -6.88612 -12.2381 47.2956 -7.09358 11.5546 -11.0633 -27.6557 TIMING: 382400 CPU: 12409.2, 0.0324671/step Wall: 12409.2, 0.0324671/step, 2.15636 hours remaining, 178.539062 MB of memory in use. ENERGY: 382400 237.6742 733.3968 724.1018 48.0644 -152618.6215 13496.7488 39.1473 0.0000 24046.6652 -113292.8229 295.9435 -137339.4881 -113237.9920 299.1676 -131.3801 -94.2195 398659.9017 -0.8328 -0.8409 PRESSURE: 382800 -120.495 -134.448 183.956 -113.283 160.82 -88.5746 213.248 -29.4827 73.408 GPRESSURE: 382800 3.24487 -83.3936 212.712 -175.887 218.425 -106.769 184.928 -72.7017 -12.5378 PRESSAVG: 382800 -30.0861 -62.9496 19.0658 -38.3996 42.5203 50.5513 40.022 20.8065 19.4184 GPRESSAVG: 382800 -29.6887 -62.3604 19.6284 -38.3893 43.1612 50.6233 39.3193 20.5941 18.1919 TIMING: 382800 CPU: 12422.2, 0.0324697/step Wall: 12422.2, 0.0324697/step, 2.15292 hours remaining, 178.539062 MB of memory in use. ENERGY: 382800 238.2020 690.2745 721.9987 42.8298 -153102.1420 13711.6819 35.4369 0.0000 24391.4292 -113270.2891 300.1865 -137661.7183 -113218.1003 299.0783 37.9110 69.7106 396908.2369 10.6175 10.5548 PRESSURE: 383200 119.022 115.78 115.488 91.4187 78.6865 8.21835 67.0107 -47.8354 -30.6052 GPRESSURE: 383200 124.682 186.661 52.5911 60.6835 116.506 4.48354 25.2178 -21.7246 29.4888 PRESSAVG: 383200 -8.00246 -15.5449 10.5055 -34.5932 -1.91208 -37.6086 -9.48806 -58.8908 15.4852 GPRESSAVG: 383200 -8.81483 -15.0361 9.65827 -34.6915 -2.13355 -38.6275 -9.32481 -57.7987 16.7128 TIMING: 383200 CPU: 12435.2, 0.0324785/step Wall: 12435.2, 0.0324785/step, 2.1499 hours remaining, 178.539062 MB of memory in use. ENERGY: 383200 230.8581 655.5163 725.1733 40.9057 -152775.2835 13741.0019 41.3367 0.0000 24067.7105 -113272.7811 296.2025 -137340.4916 -113215.0775 299.0051 55.7012 90.2257 398241.5975 1.8569 1.9215 PRESSURE: 383600 207.394 -150.842 -5.28423 -126.297 -140.179 7.22254 7.76439 -1.2261 -3.98148 GPRESSURE: 383600 214.908 -184.817 -27.5334 -118.664 -98.7975 -18.1309 -6.0015 71.7033 56.9762 PRESSAVG: 383600 -15.8376 -20.2124 -12.5848 2.81128 36.4071 -28.1465 -5.90992 -24.793 -16.538 GPRESSAVG: 383600 -15.1439 -19.7951 -11.9325 3.3366 36.0374 -27.6976 -6.92377 -25.3981 -17.0133 TIMING: 383600 CPU: 12448.2, 0.0324553/step Wall: 12448.2, 0.0324553/step, 2.14475 hours remaining, 178.539062 MB of memory in use. ENERGY: 383600 216.9992 667.6216 740.8279 46.4649 -153016.0423 13735.3950 44.1381 0.0000 24152.7356 -113411.8601 297.2489 -137564.5957 -113354.5372 298.5951 21.0777 57.6954 398011.5890 1.3438 1.2934 LDB: ============= START OF LOAD BALANCING ============== 12481.1 LDB: ============== END OF LOAD BALANCING =============== 12481.1 LDB: =============== DONE WITH MIGRATION ================ 12481.1 LDB: ============= START OF LOAD BALANCING ============== 12482.7 LDB: ============== END OF LOAD BALANCING =============== 12482.7 LDB: =============== DONE WITH MIGRATION ================ 12482.7 PRESSURE: 384000 -222.396 74.0932 -28.1353 48.0482 -19.104 -66.2011 -80.5599 -51.8665 -190.481 GPRESSURE: 384000 -181.335 40.1475 -53.9883 60.8641 23.6484 77.4885 -89.9138 -77.7615 -161.057 PRESSAVG: 384000 9.43293 -30.739 52.3887 -43.8175 32.2169 22.9367 21.8207 32.7575 -45.9393 GPRESSAVG: 384000 9.58736 -30.5428 52.8623 -44.1105 32.0883 22.4063 23.2287 33.3407 -46.0516 TIMING: 384000 CPU: 12461.2, 0.0324641/step Wall: 12461.2, 0.0324641/step, 2.14173 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 384000 234.6524 679.9996 722.4902 36.4587 -153035.0893 13589.1177 46.8950 0.0000 24207.4823 -113517.9934 297.9227 -137725.4757 -113460.4516 298.7647 -143.9938 -106.2481 398045.9068 -1.4298 -1.4586 PRESSURE: 384400 219.182 153.798 95.1591 98.3776 -265.716 3.12224 82.8291 36.0924 -33.1526 GPRESSURE: 384400 287.394 25.398 37.7315 75.6553 -256.678 -18.7429 113.916 52.6469 -16.3283 PRESSAVG: 384400 35.3218 -15.3591 1.50903 -23.6504 -35.2902 9.88815 -7.0431 -12.1736 -20.4677 GPRESSAVG: 384400 34.9977 -15.6344 1.22833 -23.6173 -35.0796 10.3502 -7.8452 -12.1232 -20.2612 TIMING: 384400 CPU: 12474.2, 0.0324543/step Wall: 12474.2, 0.0324543/step, 2.13748 hours remaining, 178.539062 MB of memory in use. ENERGY: 384400 215.2796 690.2660 724.0306 40.2137 -153033.0278 13632.3186 45.6027 0.0000 24322.2047 -113363.1118 299.3345 -137685.3165 -113302.7348 298.6704 -26.5624 4.7957 397114.1442 -6.8120 -6.7810 PRESSURE: 384800 24.7806 -59.4955 70.8583 -140.831 -14.9359 176.998 20.3777 165.711 42.299 GPRESSURE: 384800 -1.35302 -81.2994 14.0076 -65.0026 -2.51885 184.13 24.3526 144.818 140.586 PRESSAVG: 384800 -0.990872 8.28327 16.7481 -6.30679 -1.48749 22.8663 16.8992 23.7657 29.213 GPRESSAVG: 384800 -1.00303 7.75951 17.0947 -5.95491 -1.1693 22.0739 17.173 24.1902 29.0956 TIMING: 384800 CPU: 12487.1, 0.0324457/step Wall: 12487.1, 0.0324457/step, 2.13331 hours remaining, 178.539062 MB of memory in use. ENERGY: 384800 249.6841 667.6918 706.7282 38.0079 -153141.5747 13927.6471 43.9074 0.0000 24123.0879 -113384.8202 296.8840 -137507.9081 -113324.5558 298.6779 17.3812 45.5714 398638.3686 8.9115 8.9744 PRESSURE: 385200 -144.46 62.6086 210.497 51.14 -178.066 -50.2801 166.432 -30.1731 -300.506 GPRESSURE: 385200 -96.853 92.4414 131.333 35.8482 -129.64 -30.6407 228.101 9.56411 -299.494 PRESSAVG: 385200 -4.70283 65.2 29.2777 6.95866 53.4798 47.7231 16.4927 10.6908 -82.8485 GPRESSAVG: 385200 -5.03774 65.3859 28.8205 7.19252 53.7831 47.9033 15.8757 11.1187 -82.6931 TIMING: 385200 CPU: 12500.1, 0.0324468/step Wall: 12500.1, 0.0324468/step, 2.12977 hours remaining, 178.539062 MB of memory in use. ENERGY: 385200 223.3912 697.0166 723.9402 39.4180 -152488.2768 13450.5439 48.9017 0.0000 24191.1026 -113113.9626 297.7211 -137305.0652 -113061.0724 299.2749 -207.6775 -175.3290 399113.9922 -11.3572 -11.3159 PRESSURE: 385600 301.593 59.8032 105.371 113.631 -204.463 -72.1003 71.5605 -46.6369 -233.004 GPRESSURE: 385600 332.688 64.5193 60.4676 79.4328 -163.559 12.4789 -15.8754 2.84264 -190.639 PRESSAVG: 385600 11.7695 37.2224 30.9497 55.9997 -7.48325 -2.80843 50.3976 32.4471 9.23203 GPRESSAVG: 385600 12.02 36.7212 30.5013 55.4011 -8.42252 -1.00516 51.4769 30.8051 9.66341 TIMING: 385600 CPU: 12513.1, 0.032463/step Wall: 12513.1, 0.032463/step, 2.12723 hours remaining, 178.539062 MB of memory in use. ENERGY: 385600 229.6342 670.4052 724.9202 40.5863 -152783.8048 13586.0756 57.7978 0.0000 24360.8199 -113113.5655 299.8098 -137474.3854 -113051.0364 299.8032 -45.2913 -7.1699 397449.3715 4.5061 4.4203 LDB: ============= START OF LOAD BALANCING ============== 12546 LDB: ============== END OF LOAD BALANCING =============== 12546 LDB: =============== DONE WITH MIGRATION ================ 12546 LDB: ============= START OF LOAD BALANCING ============== 12547.6 LDB: ============== END OF LOAD BALANCING =============== 12547.6 LDB: =============== DONE WITH MIGRATION ================ 12547.6 PRESSURE: 386000 -15.4053 157.558 36.9814 149.115 364.227 -43.7563 60.0852 -124.945 214.436 GPRESSURE: 386000 34.3809 197.603 -38.9947 92.3027 359.424 -58.2809 50.8156 -54.1425 271.358 PRESSAVG: 386000 -14.7287 -36.3867 -5.46459 -17.2917 -9.83563 31.5979 -22.5197 8.58939 -4.3959 GPRESSAVG: 386000 -14.4036 -35.4402 -4.20787 -16.5631 -9.63205 31.3115 -22.5278 8.94154 -4.90377 TIMING: 386000 CPU: 12526.1, 0.0324597/step Wall: 12526.1, 0.0324597/step, 2.12341 hours remaining, 178.539062 MB of memory in use. ENERGY: 386000 222.3404 707.9721 735.7267 48.3906 -153065.1224 13943.4537 45.8420 0.0000 24365.6896 -112995.7073 299.8697 -137361.3969 -112936.4424 300.0954 187.7526 221.7210 397536.6774 -9.6534 -9.6465 PRESSURE: 386400 -77.2083 -34.7451 -109.226 -19.2793 58.175 -147.066 -104.757 -118.815 190.125 GPRESSURE: 386400 -71.5749 -42.0956 2.72992 -83.3863 93.7346 -75.5265 -245.986 -177.741 263.965 PRESSAVG: 386400 -10.9917 -11.4087 10.5958 -39.6142 -23.602 -51.8019 -13.3887 -61.0813 23.0041 GPRESSAVG: 386400 -11.2506 -10.9526 10.9365 -41.0073 -23.7933 -52.8496 -13.605 -60.8772 23.3487 TIMING: 386400 CPU: 12539.1, 0.0324662/step Wall: 12539.1, 0.0324662/step, 2.12022 hours remaining, 178.539062 MB of memory in use. ENERGY: 386400 245.7324 666.7793 715.1303 47.4997 -152682.8917 13659.9632 42.7950 0.0000 24281.1716 -113023.8202 298.8295 -137304.9918 -112964.6335 300.2477 57.0304 95.3750 398228.2646 -3.8632 -3.8984 PRESSURE: 386800 182.704 -33.1491 58.3718 -49.7472 143.638 -49.281 62.9516 -53.3227 169.272 GPRESSURE: 386800 247.698 -79.1359 26.2582 -43.1933 154.411 23.2619 87.3588 -95.4696 174.316 PRESSAVG: 386800 -18.2966 -42.0023 -3.00793 -60.7178 18.027 16.7958 -11.4343 32.8041 18.161 GPRESSAVG: 386800 -17.6513 -42.2362 -3.80192 -59.9972 18.3244 16.4289 -10.6461 33.7762 16.6663 TIMING: 386800 CPU: 12552.1, 0.0324717/step Wall: 12552.1, 0.0324717/step, 2.11697 hours remaining, 178.539062 MB of memory in use. ENERGY: 386800 225.3177 657.5193 735.0293 42.5989 -153041.6914 13975.9362 44.7288 0.0000 24319.0499 -113041.5112 299.2957 -137360.5611 -112983.0668 299.9272 165.2047 192.1417 398997.7042 5.9638 5.7798 PRESSURE: 387200 -245.43 -174.816 -41.9776 -87.5459 -58.2331 -68.2495 -2.00314 -31.1133 -63.5493 GPRESSURE: 387200 -245.939 -198.611 70.8324 -5.28645 60.5312 -107.025 -60.6519 -50.304 -83.3318 PRESSAVG: 387200 31.3823 -17.2378 39.5666 -40.969 -7.84704 16.9403 26.3343 45.0956 -18.5145 GPRESSAVG: 387200 31.3741 -18.2542 40.5333 -39.8092 -8.46717 17.3477 26.2198 44.0054 -17.8431 TIMING: 387200 CPU: 12565, 0.0324627/step Wall: 12565, 0.0324627/step, 2.11278 hours remaining, 178.539062 MB of memory in use. ENERGY: 387200 226.6325 716.0906 720.4239 36.2584 -152744.5470 13615.0213 39.9251 0.0000 24430.1332 -112960.0622 300.6628 -137390.1953 -112899.8831 300.4669 -122.4040 -89.5797 399252.4315 1.6736 1.6879 PRESSURE: 387600 -415.564 -173.072 -104.87 -94.9728 -236.762 56.4315 1.3524 14.6833 84.4539 GPRESSURE: 387600 -320.766 -149.167 30.41 31.5748 -214.428 156.615 -59.1193 -2.72361 65.0908 PRESSAVG: 387600 -3.05555 38.422 -12.8637 47.3868 -22.0594 1.86298 -21.9382 -3.75282 15.2479 GPRESSAVG: 387600 -2.30556 40.3958 -14.3171 45.5256 -21.6944 1.47036 -21.7112 -2.98948 14.3015 TIMING: 387600 CPU: 12578, 0.0324676/step Wall: 12578, 0.0324676/step, 2.10949 hours remaining, 178.539062 MB of memory in use. ENERGY: 387600 247.2283 670.5295 708.7809 43.9846 -152801.2445 13661.9736 44.6933 0.0000 24348.4268 -113075.6275 299.6573 -137424.0543 -113013.2608 300.2525 -189.2907 -156.7008 400288.5872 -3.2890 -3.2328 LDB: ============= START OF LOAD BALANCING ============== 12610.9 LDB: ============== END OF LOAD BALANCING =============== 12610.9 LDB: =============== DONE WITH MIGRATION ================ 12610.9 LDB: ============= START OF LOAD BALANCING ============== 12612.6 LDB: ============== END OF LOAD BALANCING =============== 12612.6 LDB: =============== DONE WITH MIGRATION ================ 12612.6 PRESSURE: 388000 204.358 -71.9016 -175.157 -33.9914 49.3155 -111.682 -110.965 -49.5402 64.1204 GPRESSURE: 388000 255.378 -44.2781 -119.426 -93.3744 64.7759 -248.944 -133.945 16.6424 99.172 PRESSAVG: 388000 31.8912 -53.1313 31.7463 -29.536 -54.4024 -35.592 15.445 -10.3264 -25.3512 GPRESSAVG: 388000 31.0477 -54.1985 33.2566 -29.1437 -53.9999 -35.1859 15.6127 -10.4027 -25.134 TIMING: 388000 CPU: 12591, 0.0324732/step Wall: 12591, 0.0324732/step, 2.10625 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388000 217.8600 715.3914 713.2375 37.2920 -152794.9584 13851.5382 43.8591 0.0000 24188.8491 -113026.9312 297.6933 -137215.7803 -112967.9313 299.4671 105.9315 139.7752 399478.7836 -15.9541 -16.0288 PRESSURE: 388400 122.045 -14.7802 -58.0394 -42.1214 437.828 144.423 -40.9808 108.161 102.837 GPRESSURE: 388400 195.42 26.297 -83.2436 6.0739 411.909 155.813 -5.25879 115.402 158.742 PRESSAVG: 388400 -57.7094 -9.80804 -31.7008 -7.14331 83.9607 41.7021 3.59024 -18.8354 -34.4585 GPRESSAVG: 388400 -57.2859 -11.1751 -31.1227 -5.73897 83.2491 41.5874 4.47679 -18.8726 -34.5195 TIMING: 388400 CPU: 12604, 0.0324697/step Wall: 12604, 0.0324697/step, 2.10241 hours remaining, 178.539062 MB of memory in use. ENERGY: 388400 240.6281 693.7919 710.8139 41.9542 -153505.4445 14081.2547 39.8916 0.0000 24599.5082 -113097.6020 302.7473 -137697.1102 -113040.4023 300.1926 220.9034 255.3570 397941.6361 -2.7357 -2.8521 PRESSURE: 388800 -101.895 40.9246 69.858 34.6378 -72.9635 137.882 121.555 107.293 7.94222 GPRESSURE: 388800 -45.9281 47.4598 155.352 120.667 13.9295 16.9748 84.0987 182.071 -18.6581 PRESSAVG: 388800 -15.2877 9.93235 -22.7638 -29.8706 -50.3736 10.5407 -16.7725 44.5887 71.5383 GPRESSAVG: 388800 -13.9897 11.0356 -22.1316 -32.4048 -50.9099 11.1957 -18.192 43.1111 70.8284 TIMING: 388800 CPU: 12617, 0.032474/step Wall: 12617, 0.032474/step, 2.09908 hours remaining, 178.539062 MB of memory in use. ENERGY: 388800 212.3777 682.8660 728.0933 43.5570 -152519.7734 13681.0135 47.8609 0.0000 24171.4982 -112952.5068 297.4798 -137124.0050 -112893.5235 299.0536 -55.6389 -16.8856 399594.0848 1.9590 1.9763 PRESSURE: 389200 -75.5704 -138.613 -46.1641 -150.092 -226.079 144.139 -13.1157 90.4838 -161.629 GPRESSURE: 389200 -23.0761 -116.112 42.5364 -155.199 -154.415 145.043 -33.2167 70.1504 -174.715 PRESSAVG: 389200 22.4553 -8.01495 12.0368 -14.9454 -33.9343 -13.4281 -1.6135 -11.6258 8.72901 GPRESSAVG: 389200 20.9266 -8.5351 11.1283 -13.6689 -32.972 -14.8314 -0.891603 -9.38861 9.31966 TIMING: 389200 CPU: 12630, 0.0324622/step Wall: 12630, 0.0324622/step, 2.09471 hours remaining, 178.539062 MB of memory in use. ENERGY: 389200 225.7391 682.7752 720.5332 42.6461 -152483.4248 13435.8840 41.4285 0.0000 24378.2039 -112956.2148 300.0237 -137334.4186 -112909.1764 300.3116 -154.4259 -117.4019 399258.9575 -0.9167 -0.9086 PRESSURE: 389600 133.629 -25.4583 173.244 -23.0292 214.814 161.761 138.102 115.239 152.168 GPRESSURE: 389600 206.538 11.9775 142.137 19.0733 295.559 254.795 183.052 51.7063 101.049 PRESSAVG: 389600 -5.34628 1.1203 -20.9253 -0.975329 -14.5532 19.1559 -10.712 8.31468 17.0555 GPRESSAVG: 389600 -4.78614 1.54029 -20.2744 -0.897743 -15.006 20.1862 -10.7334 7.32464 17.3071 TIMING: 389600 CPU: 12643, 0.0324653/step Wall: 12643, 0.0324653/step, 2.09131 hours remaining, 178.539062 MB of memory in use. ENERGY: 389600 228.0517 668.8065 721.7490 38.4361 -152871.6920 13899.6155 42.5606 0.0000 24481.3585 -112791.1141 301.2933 -137272.4726 -112729.8011 300.3758 166.8704 201.0488 399146.2343 -0.9480 -0.8283 LDB: ============= START OF LOAD BALANCING ============== 12675.9 LDB: ============== END OF LOAD BALANCING =============== 12675.9 LDB: =============== DONE WITH MIGRATION ================ 12675.9 LDB: ============= START OF LOAD BALANCING ============== 12677.5 LDB: ============== END OF LOAD BALANCING =============== 12677.5 LDB: =============== DONE WITH MIGRATION ================ 12677.5 PRESSURE: 390000 -209.085 49.9845 -164.503 32.2759 119.487 -18.7117 -111.206 27.8736 -9.53223 GPRESSURE: 390000 -156.298 63.7843 -190.005 53.8083 80.2901 79.2891 -151.595 9.02346 68.0992 PRESSAVG: 390000 -42.1684 26.8988 -68.1767 47.7793 14.1767 78.7417 -85.0288 45.1345 -6.774 GPRESSAVG: 390000 -42.2661 26.5991 -68.5388 47.8576 14.4246 78.184 -84.9202 44.9166 -6.44024 TIMING: 390000 CPU: 12656, 0.032484/step Wall: 12656, 0.032484/step, 2.0889 hours remaining, 178.539062 MB of memory in use. ENERGY: 390000 241.8292 707.6322 718.6169 39.9723 -152710.8389 13638.7076 40.5961 0.0000 24582.8292 -112740.6554 302.5421 -137323.4846 -112683.1842 300.9044 -33.0434 -2.6364 399616.4706 -11.5886 -11.4273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 390400 303.282 -213.523 -199.527 -213.826 182.792 68.3229 -176.646 59.9466 76.9506 GPRESSURE: 390400 330.235 -188.106 -173.449 -191.471 217.584 -22.4166 -260.177 133.7 126.181 PRESSAVG: 390400 36.4577 -12.424 5.70679 -8.33182 -4.15985 -34.9188 8.7674 -19.2141 -10.8681 GPRESSAVG: 390400 36.3537 -13.14 6.55364 -7.97327 -3.40207 -35.2239 8.49673 -17.9116 -11.0472 TIMING: 390400 CPU: 12669, 0.032643/step Wall: 12669, 0.032643/step, 2.0955 hours remaining, 178.539062 MB of memory in use. ENERGY: 390400 249.1561 676.4853 724.6081 47.0731 -153019.0759 13901.4498 47.6208 0.0000 24383.9027 -112988.7800 300.0939 -137372.6828 -112931.5078 300.4742 187.6746 224.6667 398577.9256 7.1432 7.3015 PRESSURE: 390800 -67.4461 193.376 -119.453 178.994 71.1754 103.147 -39.1585 117.816 492.022 GPRESSURE: 390800 -8.35924 201.547 -65.4826 170.779 112.016 4.67754 23.1664 148.043 500.558 PRESSAVG: 390800 -83.2812 4.32899 8.88025 17.9781 -55.1788 -2.70294 -17.0764 -36.0883 93.1188 GPRESSAVG: 390800 -82.5722 5.39175 8.95468 17.7426 -55.1713 -3.82695 -16.5748 -35.3235 92.8867 TIMING: 390800 CPU: 12682, 0.0324734/step Wall: 12682, 0.0324734/step, 2.081 hours remaining, 178.539062 MB of memory in use. ENERGY: 390800 213.0972 712.6338 718.1664 43.7869 -153025.6465 13842.0285 40.9906 0.0000 24372.1158 -113082.8274 299.9488 -137454.9432 -113014.8910 300.1509 165.2505 201.4047 398790.7880 -15.1137 -14.9523 PRESSURE: 391200 157.154 -73.8393 -62.8185 -96.542 -69.4727 59.5561 -66.1907 98.6156 55.9517 GPRESSURE: 391200 151.807 -63.0043 -142.237 -76.2592 36.597 175.623 -169.386 11.0099 52.6381 PRESSAVG: 391200 15.1416 16.2446 -9.13005 -14.008 10.7684 42.2384 -14.7787 43.077 -25.4416 GPRESSAVG: 391200 14.5075 15.7809 -9.78133 -14.4604 10.7064 44.5561 -14.2316 41.4636 -25.6299 TIMING: 391200 CPU: 12695, 0.0324828/step Wall: 12695, 0.0324828/step, 2.078 hours remaining, 178.539062 MB of memory in use. ENERGY: 391200 216.6627 685.4429 709.7425 36.0116 -152986.8988 13776.4821 43.8818 0.0000 24456.4604 -113062.2148 300.9868 -137518.6751 -113001.6403 299.7010 47.8776 80.3474 398446.9975 0.1561 -0.1387 PRESSURE: 391600 84.5749 -46.06 155.521 5.30844 70.725 -46.8373 192.126 -37.8337 228.493 GPRESSURE: 391600 167.936 -97.4305 233.36 8.39387 109.921 -97.705 174.014 -36.2216 204.987 PRESSAVG: 391600 -5.88124 15.4227 -1.19852 15.1635 18.3777 73.8881 -5.92067 73.0923 -2.28257 GPRESSAVG: 391600 -5.21214 15.4647 -1.08839 15.9794 17.9746 72.8953 -7.08548 73.8297 -2.64124 TIMING: 391600 CPU: 12708, 0.0324614/step Wall: 12708, 0.0324614/step, 2.07302 hours remaining, 178.539062 MB of memory in use. ENERGY: 391600 232.7688 693.3958 711.2027 40.3086 -153046.0162 13867.5910 44.2899 0.0000 24362.9353 -113093.5240 299.8358 -137456.4594 -113034.4281 299.4377 127.9311 160.9482 397751.7733 3.4046 3.3738 LDB: ============= START OF LOAD BALANCING ============== 12740.9 LDB: ============== END OF LOAD BALANCING =============== 12740.9 LDB: =============== DONE WITH MIGRATION ================ 12740.9 LDB: ============= START OF LOAD BALANCING ============== 12742.5 LDB: ============== END OF LOAD BALANCING =============== 12742.5 LDB: =============== DONE WITH MIGRATION ================ 12742.5 PRESSURE: 392000 30.3564 -21.8331 -71.8371 -46.5468 145.473 189.076 -125.077 218.804 69.9926 GPRESSURE: 392000 114.124 -2.0286 -115.881 -24.0532 155.063 155.043 -62.8169 211.232 89.0939 PRESSAVG: 392000 -7.11425 -7.79681 14.0531 -6.36159 17.7114 48.7184 4.3812 48.524 0.311962 GPRESSAVG: 392000 -7.63696 -8.40068 15.6378 -6.07654 17.5441 48.6798 3.64136 47.2525 1.25122 TIMING: 392000 CPU: 12721, 0.0324716/step Wall: 12721, 0.0324716/step, 2.07007 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 392000 241.5008 699.4533 719.3931 42.8079 -153157.1168 13843.7847 43.5777 0.0000 24483.7685 -113082.8309 301.3229 -137566.5994 -113023.0395 300.0482 81.9405 119.4270 397310.5400 3.6364 3.7194 PRESSURE: 392400 46.2626 0.891545 47.5317 -63.7967 -92.6886 218.958 23.4331 215.944 -87.9492 GPRESSURE: 392400 62.9239 -26.0221 139.861 -88.4882 -48.4205 263.306 -0.675914 243.104 -29.0823 PRESSAVG: 392400 62.7761 51.2562 45.3106 26.2698 -9.39053 25.5486 24.555 7.99753 -39.024 GPRESSAVG: 392400 63.5255 51.4643 43.3359 26.546 -9.714 25.8198 26.137 8.69178 -39.2296 TIMING: 392400 CPU: 12734, 0.0324683/step Wall: 12734, 0.0324683/step, 2.06625 hours remaining, 178.539062 MB of memory in use. ENERGY: 392400 234.5091 721.2897 719.7322 40.1333 -152904.5629 13728.9712 37.0862 0.0000 24391.7796 -113031.0617 300.1908 -137422.8413 -112973.3043 300.5237 -44.7917 -4.8596 399377.1935 4.7872 4.8606 PRESSURE: 392800 -45.5556 -26 -38.7321 7.25409 -126.837 -295.957 -40.9792 -297.549 -40.3119 GPRESSURE: 392800 -43.2648 18.8223 -98.7016 -26.5615 -69.2802 -336.611 -13.5535 -228.533 4.3938 PRESSAVG: 392800 -6.9781 20.9736 15.5013 -1.98862 -5.62029 1.74644 -1.55852 -3.65324 26.0813 GPRESSAVG: 392800 -7.92871 20.3564 14.6329 -2.96778 -5.53955 1.661 -2.57215 -3.29114 26.2727 TIMING: 392800 CPU: 12746.9, 0.0324694/step Wall: 12746.9, 0.0324694/step, 2.06271 hours remaining, 178.539062 MB of memory in use. ENERGY: 392800 236.9544 682.3251 711.0966 43.8503 -152916.0386 13657.0786 47.1977 0.0000 24495.1205 -113042.4155 301.4626 -137537.5360 -112990.2118 300.4265 -70.9016 -36.0504 399303.0746 4.4943 4.2682 PRESSURE: 393200 -127.117 136.895 -169.948 97.9894 -250.744 155.81 -235.648 146.375 -216.782 GPRESSURE: 393200 -123.123 142.434 -151.675 77.8155 -190.25 214.256 -279.152 79.3923 -172.246 PRESSAVG: 393200 -36.9092 -30.34 -15.8418 1.50618 22.7842 -8.95326 -15.4172 13.8297 8.61518 GPRESSAVG: 393200 -37.0241 -29.9152 -15.0603 0.952313 22.9555 -9.57467 -15.2396 14.661 8.84636 TIMING: 393200 CPU: 12759.9, 0.0324829/step Wall: 12759.9, 0.0324829/step, 2.05996 hours remaining, 178.539062 MB of memory in use. ENERGY: 393200 225.3033 727.9652 720.7785 35.9596 -152754.6803 13542.7848 46.8923 0.0000 24285.9843 -113169.0122 298.8888 -137454.9964 -113102.9382 299.6972 -198.2146 -161.8729 400024.9984 -1.8366 -1.7407 PRESSURE: 393600 -121.954 115.376 -135.91 141.252 -150.905 129.444 -122.08 120.877 119.142 GPRESSURE: 393600 -80.2285 3.78406 -160.028 193.002 -125.998 76.0861 -153.552 118.925 159.861 PRESSAVG: 393600 39.8774 -8.44674 -10.7071 4.76817 -6.17024 84.6601 2.28501 66.4945 -3.19421 GPRESSAVG: 393600 40.1319 -8.46833 -10.4788 5.36337 -5.83505 84.9394 2.73609 67.0509 -3.41218 TIMING: 393600 CPU: 12772.9, 0.0324544/step Wall: 12772.9, 0.0324544/step, 2.05455 hours remaining, 178.539062 MB of memory in use. ENERGY: 393600 227.4809 677.6686 720.9972 40.2027 -153044.0488 13743.0917 42.0810 0.0000 24296.1557 -113296.3710 299.0140 -137592.5267 -113239.5832 299.1324 -51.2390 -15.4552 398514.9096 10.1710 10.2949 LDB: ============= START OF LOAD BALANCING ============== 12805.8 LDB: ============== END OF LOAD BALANCING =============== 12805.8 LDB: =============== DONE WITH MIGRATION ================ 12805.8 LDB: ============= START OF LOAD BALANCING ============== 12807.5 LDB: ============== END OF LOAD BALANCING =============== 12807.5 LDB: =============== DONE WITH MIGRATION ================ 12807.5 PRESSURE: 394000 -362.86 -120.744 30.6777 -79.6795 -233.72 -114.279 39.1932 -117.081 -177.967 GPRESSURE: 394000 -343.511 -233.214 88.1644 -54.8604 -200.777 -94.5824 66.2241 22.2177 -132.448 PRESSAVG: 394000 -20.8006 -9.0482 34.2193 -13.7311 -28.5127 -37.9567 31.0897 11.533 57.3874 GPRESSAVG: 394000 -20.6245 -10.3029 35.0713 -13.49 -28.5009 -37.8502 29.9556 11.2753 57.2718 TIMING: 394000 CPU: 12785.9, 0.0324676/step Wall: 12785.9, 0.0324676/step, 2.05177 hours remaining, 178.539062 MB of memory in use. ENERGY: 394000 246.8025 701.5585 724.9092 39.7577 -152509.3009 13470.4255 43.1644 0.0000 24137.8553 -113144.8277 297.0657 -137282.6830 -113082.2310 299.1363 -258.1821 -225.5787 399552.3168 2.6913 2.7155 PRESSURE: 394400 -63.2098 38.6136 4.89811 95.9139 -162.033 221.88 -6.5947 237.29 42.7048 GPRESSURE: 394400 -86.5391 54.4353 -46.4445 93.9552 -93.0339 240.755 -77.3673 207.237 111.49 PRESSAVG: 394400 66.8522 -38.4664 -54.7637 -11.0397 -36.6455 3.32474 -68.6391 19.0112 -36.8888 GPRESSAVG: 394400 66.7974 -37.5127 -55.7115 -11.9656 -36.4532 3.75463 -67.9035 17.7018 -37.2019 TIMING: 394400 CPU: 12798.9, 0.0324558/step Wall: 12798.9, 0.0324558/step, 2.04742 hours remaining, 178.539062 MB of memory in use. ENERGY: 394400 231.7464 707.3927 711.7982 37.7554 -152866.0109 13674.8654 49.6051 0.0000 24231.7997 -113221.0479 298.2219 -137452.8477 -113165.6484 299.0760 -60.8459 -22.6942 399457.8893 -2.2274 -2.2859 PRESSURE: 394800 305.859 36.7384 61.8771 90.5353 -42.8171 110.618 129.533 42.4559 107.431 GPRESSURE: 394800 360.186 -41.2668 55.559 110.094 -70.6901 70.8684 91.4809 55.7507 176.17 PRESSAVG: 394800 -13.4912 2.0497 -19.9086 14.7209 -11.7933 87.2848 1.97451 68.259 18.3401 GPRESSAVG: 394800 -12.8297 2.6978 -19.2473 14.0247 -12.4197 87.0571 2.1138 67.0308 18.3295 TIMING: 394800 CPU: 12811.9, 0.032474/step Wall: 12811.9, 0.032474/step, 2.04496 hours remaining, 178.539062 MB of memory in use. ENERGY: 394800 248.1695 679.1079 722.0550 35.1700 -152887.0759 13866.3988 45.0092 0.0000 24204.4094 -113086.7561 297.8848 -137291.1655 -113034.5844 299.0561 123.4909 155.2220 400054.9444 -2.3148 -2.3066 PRESSURE: 395200 214.53 -18.5636 144.129 -50.7936 380.976 -45.8809 115.981 -67.2361 340.984 GPRESSURE: 395200 243.863 -66.9964 63.6526 -72.1673 407.314 28.3329 77.2413 -80.3322 385.07 PRESSAVG: 395200 -42.7548 14.3431 11.7128 7.54723 37.9225 45.0967 36.0506 41.9206 -25.1249 GPRESSAVG: 395200 -43.392 13.1544 11.043 8.98284 37.921 45.0767 35.6478 43.3437 -24.8044 TIMING: 395200 CPU: 12824.9, 0.0324654/step Wall: 12824.9, 0.0324654/step, 2.04081 hours remaining, 178.539062 MB of memory in use. ENERGY: 395200 233.0999 705.2332 726.0923 36.9560 -153501.5076 14197.3068 47.3197 0.0000 24375.2006 -113180.2990 299.9868 -137555.4996 -113127.8703 299.7859 312.1636 345.4155 398834.3375 -9.9858 -10.0918 PRESSURE: 395600 -183.362 -164.245 -62.9719 -125.698 90.6444 20.892 -88.5898 -34.4882 54.4161 GPRESSURE: 395600 -146.181 -128.017 0.605252 -90.4403 92.6262 26.3652 -94.0839 -15.5322 111.873 PRESSAVG: 395600 -20.5581 -43.3079 0.90809 -58.2631 13.3196 57.9767 2.76256 18.3131 8.20259 GPRESSAVG: 395600 -20.9337 -42.6476 2.22634 -58.2764 13.6091 58.0218 2.59309 17.9049 8.19081 TIMING: 395600 CPU: 12837.9, 0.0324705/step Wall: 12837.9, 0.0324705/step, 2.03753 hours remaining, 178.539062 MB of memory in use. ENERGY: 395600 223.4851 710.9983 719.5996 45.7173 -153030.0881 13680.1979 47.1155 0.0000 24549.0197 -113053.9547 302.1260 -137602.9744 -113002.0209 298.6057 -12.7673 19.4393 399491.5150 0.3213 0.2887 LDB: ============= START OF LOAD BALANCING ============== 12870.8 LDB: ============== END OF LOAD BALANCING =============== 12870.8 LDB: =============== DONE WITH MIGRATION ================ 12870.8 LDB: ============= START OF LOAD BALANCING ============== 12872.4 LDB: ============== END OF LOAD BALANCING =============== 12872.4 LDB: =============== DONE WITH MIGRATION ================ 12872.4 PRESSURE: 396000 446.92 3.39172 141.874 -41.6654 380.843 219.632 100.012 121.109 -143.415 GPRESSURE: 396000 482.954 -22.0532 69.3882 3.17592 395.758 202.623 197.893 102.826 -95.1009 PRESSAVG: 396000 -77.7169 -4.98773 48.7036 -25.9795 31.9315 -16.7241 8.5283 -40.3313 41.2525 GPRESSAVG: 396000 -76.6775 -4.97071 47.8605 -26.0196 31.6493 -17.4062 8.87089 -39.3675 40.3604 TIMING: 396000 CPU: 12850.8, 0.0324673/step Wall: 12850.8, 0.0324673/step, 2.03372 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396000 239.2982 718.4632 710.6806 40.4158 -153224.9474 14046.7634 40.3758 0.0000 24475.0259 -112953.9243 301.2153 -137428.9502 -112893.8137 300.5904 228.1161 261.2038 399625.1567 -1.5110 -1.5559 PRESSURE: 396400 285.232 184.634 53.2754 188.337 449.634 21.4739 1.98773 -18.8865 37.728 GPRESSURE: 396400 338.206 244.138 90.0491 125.45 443.186 29.3578 -6.06527 -126.84 80.14 PRESSAVG: 396400 54.0615 49.9211 -24.9697 2.41533 11.5122 44.9125 -6.3666 39.8713 -24.8864 GPRESSAVG: 396400 53.9928 49.8462 -25.8183 1.71824 11.7682 46.0013 -6.00906 38.6941 -24.5062 TIMING: 396400 CPU: 12863.8, 0.0324597/step Wall: 12863.8, 0.0324597/step, 2.02964 hours remaining, 178.539062 MB of memory in use. ENERGY: 396400 230.4857 692.4008 719.4230 40.2943 -152996.5120 13942.3456 47.3450 0.0000 24329.6761 -112994.5415 299.4265 -137324.2177 -112939.7575 300.0093 257.5315 287.1773 398555.7691 13.5624 13.7516 PRESSURE: 396800 -117.464 34.1414 1.99863 20.9069 163.137 -216.13 52.4157 -160.917 82.9816 GPRESSURE: 396800 -68.7313 18.6495 -27.0188 92.7878 203.72 -219.834 41.4668 -112.639 91.6887 PRESSAVG: 396800 70.0813 -5.72684 26.904 -10.1704 2.31818 13.4507 37.7431 41.979 -71.6185 GPRESSAVG: 396800 69.8628 -6.16345 27.5546 -9.68281 2.62064 12.9819 37.29 42.5946 -71.3256 TIMING: 396800 CPU: 12876.8, 0.0324775/step Wall: 12876.8, 0.0324775/step, 2.02714 hours remaining, 178.539062 MB of memory in use. ENERGY: 396800 221.8571 707.4456 731.9792 34.9947 -153084.7925 13828.2706 46.6718 0.0000 24332.8591 -113180.7145 299.4657 -137513.5736 -113125.1297 299.0643 42.8850 75.5591 399009.6849 0.2603 0.3859 PRESSURE: 397200 -310.753 -40.5618 -105.242 -30.528 -5.20967 47.4641 -75.3046 19.6498 176.016 GPRESSURE: 397200 -209.845 -53.692 10.2353 -7.38126 -44.3602 -19.8598 -77.5162 25.6009 216.566 PRESSAVG: 397200 28.424 11.0668 -51.7873 2.44759 -42.6469 2.72282 -31.9123 18.221 -25.8395 GPRESSAVG: 397200 28.6915 11.56 -50.6871 1.71393 -42.2187 2.27034 -32.9423 17.5445 -26.5997 TIMING: 397200 CPU: 12889.8, 0.032464/step Wall: 12889.8, 0.032464/step, 2.02269 hours remaining, 178.539062 MB of memory in use. ENERGY: 397200 243.0925 662.9090 723.4651 32.4008 -152692.5036 13614.5918 39.2878 0.0000 24332.4234 -113044.3333 299.4603 -137376.7566 -112988.6392 299.2384 -46.6491 -12.5462 397787.9623 -13.3541 -13.3756 PRESSURE: 397600 -126.279 40.2543 58.9132 52.5709 106.609 33.2037 114.197 79.0728 -16.4955 GPRESSURE: 397600 -170.997 -6.83252 147.068 158.137 177.395 132.836 66.7479 118.853 74.4507 PRESSAVG: 397600 -39.7083 53.5759 4.1348 72.9201 -23.6848 35.5812 -9.83158 25.4014 69.1761 GPRESSAVG: 397600 -40.2538 54.0229 3.60632 73.852 -23.4996 34.6115 -9.02373 25.9923 69.6524 TIMING: 397600 CPU: 12902.8, 0.0324663/step Wall: 12902.8, 0.0324663/step, 2.01923 hours remaining, 178.539062 MB of memory in use. ENERGY: 397600 238.7707 673.3537 721.8783 43.8251 -152732.7063 13590.7972 49.9365 0.0000 24482.9722 -112931.1726 301.3131 -137414.1449 -112872.2795 300.2830 -12.0551 26.9494 398866.3353 1.9277 1.9663 LDB: ============= START OF LOAD BALANCING ============== 12935.7 LDB: ============== END OF LOAD BALANCING =============== 12935.7 LDB: =============== DONE WITH MIGRATION ================ 12935.7 LDB: ============= START OF LOAD BALANCING ============== 12937.3 LDB: ============== END OF LOAD BALANCING =============== 12937.3 LDB: =============== DONE WITH MIGRATION ================ 12937.3 PRESSURE: 398000 73.7148 -162.042 71.5296 -100.471 21.5274 -143.755 99.8918 -121.377 1.26943 GPRESSURE: 398000 83.6975 -171.293 92.4507 -28.6504 61.5639 -74.8001 81.362 -187.853 77.0399 PRESSAVG: 398000 -11.7934 15.4924 -15.4099 16.9461 27.0761 -31.3981 -1.02543 -51.2193 15.523 GPRESSAVG: 398000 -11.9445 16.3649 -15.1531 15.9155 27.2843 -29.4999 -1.59357 -51.8164 15.589 TIMING: 398000 CPU: 12915.8, 0.0324982/step Wall: 12915.8, 0.0324982/step, 2.0176 hours remaining, 178.539062 MB of memory in use. ENERGY: 398000 235.4153 677.0211 720.1826 43.3419 -152825.6793 13646.5608 41.6616 0.0000 24407.8739 -113053.6220 300.3889 -137461.4959 -112994.7251 299.8941 32.1705 74.1004 398746.4384 10.2686 10.3096 PRESSURE: 398400 -70.0855 -98.3155 -57.0685 -52.3084 -152.179 74.9914 3.12077 110.181 -180.372 GPRESSURE: 398400 -57.6639 -232.359 -46.9019 -20.2095 -175.092 76.131 35.9111 108.456 -70.4733 PRESSAVG: 398400 -11.2846 -12.2863 -9.43219 7.03834 -11.4666 -3.35539 -8.10901 5.98351 21.414 GPRESSAVG: 398400 -11.9152 -12.8046 -10.2508 6.67282 -12.7242 -5.05392 -8.73258 7.85992 22.4982 TIMING: 398400 CPU: 12928.8, 0.0324756/step Wall: 12928.8, 0.0324756/step, 2.01259 hours remaining, 178.539062 MB of memory in use. ENERGY: 398400 246.9126 666.2644 716.6703 42.9746 -152345.2827 13423.3973 44.1544 0.0000 24356.1637 -112848.7453 299.7525 -137204.9089 -112789.9661 300.1924 -134.2122 -101.0765 398755.3773 -0.4458 -0.7137 PRESSURE: 398800 -0.446376 227.9 23.355 189.299 37.4068 -56.0431 -28.737 -20.6608 167.242 GPRESSURE: 398800 3.21691 120.044 -112.626 301.834 73.6666 -157.297 4.11235 31.7907 236.811 PRESSAVG: 398800 -12.3789 68.8881 16.6942 32.8592 14.4046 16.829 20.7573 15.4585 -10.5618 GPRESSAVG: 398800 -10.9288 69.3641 16.1807 33.4584 13.9908 17.2037 21.9431 15.5263 -11.9577 TIMING: 398800 CPU: 12941.8, 0.0324841/step Wall: 12941.8, 0.0324841/step, 2.0095 hours remaining, 178.539062 MB of memory in use. ENERGY: 398800 245.7339 703.6916 711.0277 46.1180 -152823.8299 13849.6718 40.5611 0.0000 24368.0466 -112858.9792 299.8987 -137227.0258 -112800.3610 300.3403 68.0675 104.5649 399007.0751 -2.8454 -2.9652 PRESSURE: 399200 -15.4832 25.0522 -26.0523 14.8904 123.636 105.022 -87.11 105.693 155.615 GPRESSURE: 399200 63.6902 90.4873 68.5167 -32.9945 129.504 -32.086 -76.5128 161.753 175.018 PRESSAVG: 399200 -22.6903 54.4621 28.5277 9.59043 -12.4771 50.8792 2.02598 51.3173 54.4794 GPRESSAVG: 399200 -23.0647 54.8176 28.1685 9.98775 -12.538 50.5884 2.80107 49.8983 54.9262 TIMING: 399200 CPU: 12954.8, 0.0324818/step Wall: 12954.8, 0.0324818/step, 2.00575 hours remaining, 178.539062 MB of memory in use. ENERGY: 399200 231.9666 665.6858 703.5093 43.9996 -152540.4283 13668.3400 41.8142 0.0000 24363.3797 -112821.7331 299.8413 -137185.1129 -112762.4244 300.3327 87.9225 122.7373 398423.2759 6.4373 6.4412 PRESSURE: 399600 63.1627 -112.257 -44.6828 -104.318 -80.6077 -105.48 -48.0475 -46.02 -89.8405 GPRESSURE: 399600 122.352 -126.629 -27.3921 -39.1884 -24.2003 -122.215 25.0106 -74.8336 -110.224 PRESSAVG: 399600 -8.52034 -47.2645 16.3633 -45.4862 19.2998 28.1259 18.4895 22.6856 -24.0589 GPRESSAVG: 399600 -8.66282 -46.8741 18.5642 -45.4086 20.2544 27.8145 17.7645 23.187 -24.444 TIMING: 399600 CPU: 12967.8, 0.0324744/step Wall: 12967.8, 0.0324744/step, 2.00169 hours remaining, 178.539062 MB of memory in use. ENERGY: 399600 242.5339 647.0083 715.4029 48.3754 -152743.5659 13720.2258 37.2276 0.0000 24516.6776 -112816.1143 301.7279 -137332.7919 -112759.6557 300.9045 -35.7618 -4.0241 399703.4824 -4.4265 -4.2841 LDB: ============= START OF LOAD BALANCING ============== 13000.7 LDB: ============== END OF LOAD BALANCING =============== 13000.7 LDB: =============== DONE WITH MIGRATION ================ 13000.7 LDB: ============= START OF LOAD BALANCING ============== 13002.3 LDB: ============== END OF LOAD BALANCING =============== 13002.3 LDB: =============== DONE WITH MIGRATION ================ 13002.3 PRESSURE: 400000 49.6204 10.6687 -101.454 -5.67352 281.605 176.901 -99.2457 90.3719 -25.8199 GPRESSURE: 400000 36.3501 28.4154 -33.7597 8.28558 347.8 158.747 -66.7381 103.688 23.584 PRESSAVG: 400000 4.86035 50.7578 -47.819 44.0379 -10.3882 0.247304 -67.0093 -12.3757 15.3232 GPRESSAVG: 400000 5.55443 50.6476 -48.9113 44.5903 -10.9688 1.51582 -66.9213 -12.7931 15.1606 TIMING: 400000 CPU: 12980.8, 0.0324954/step Wall: 12980.8, 0.0324954/step, 1.99937 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 222.1500 666.3736 719.1142 53.7292 -152683.0117 13742.7423 46.9567 0.0000 24156.2138 -113075.7319 297.2917 -137231.9457 -113017.8790 300.3682 101.8019 135.9115 399099.9268 3.2651 3.2487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 400400 -7.79042 40.0816 -12.1305 20.9121 -145.799 44.4962 -16.1735 41.0718 161.738 GPRESSURE: 400400 41.0572 20.061 -50.755 -38.938 -140.678 54.7698 -38.4953 7.01103 195.254 PRESSAVG: 400400 -25.5736 24.6865 14.8176 -1.78232 66.9394 9.21075 8.1926 -12.6105 -27.1437 GPRESSAVG: 400400 -25.5808 24.3676 15.0631 -3.08462 66.6022 8.67051 6.93647 -11.4645 -26.5056 TIMING: 400400 CPU: 12993.9, 0.0328456/step Wall: 12993.9, 0.0328456/step, 2.01727 hours remaining, 178.539062 MB of memory in use. ENERGY: 400400 223.8979 703.7912 721.9585 41.9138 -153041.1214 13750.7971 46.1704 0.0000 24424.4324 -113128.1600 300.5927 -137552.5924 -113072.0881 300.1638 2.7162 31.8779 399030.3452 4.7407 4.8386 PRESSURE: 400800 237.822 -55.8057 104.584 -32.9291 8.42499 -130.488 123.532 -159.892 300.173 GPRESSURE: 400800 271.601 -83.6365 45.9148 -29.3991 102.415 -68.6741 128.574 -154.01 276.635 PRESSAVG: 400800 -14.6506 -0.331299 -12.3201 14.7015 -20.706 -46.1039 -0.975416 -33.146 71.5961 GPRESSAVG: 400800 -13.8976 -1.27308 -12.7025 16.6629 -19.8272 -47.4504 0.461674 -32.6599 70.4972 TIMING: 400800 CPU: 13006.9, 0.0324686/step Wall: 13006.9, 0.0324686/step, 1.99051 hours remaining, 178.539062 MB of memory in use. ENERGY: 400800 225.4120 657.7623 700.1146 42.7261 -153475.4404 14064.4556 39.5609 0.0000 24380.3485 -113365.0604 300.0501 -137745.4089 -113308.9679 299.1914 182.1402 216.8839 398267.0433 12.0799 12.2574 PRESSURE: 401200 -303.127 -231.428 161.332 -206.826 82.3801 109.43 190.237 132.448 -126.985 GPRESSURE: 401200 -277.535 -97.7768 115.365 -295.396 113.253 128.49 169.1 -8.54163 -97.6056 PRESSAVG: 401200 4.80953 -18.5688 -14.9853 14.6513 18.1563 0.93189 16.7922 -11.7415 -18.5326 GPRESSAVG: 401200 4.64077 -17.6198 -14.8979 14.434 17.7061 1.82646 15.7503 -12.2249 -18.2717 TIMING: 401200 CPU: 13019.9, 0.0324671/step Wall: 13019.9, 0.0324671/step, 1.98681 hours remaining, 178.539062 MB of memory in use. ENERGY: 401200 242.3644 683.0829 728.0371 48.1541 -152790.2818 13537.4622 42.8781 0.0000 24086.9173 -113421.3857 296.4389 -137508.3030 -113364.5245 298.3155 -115.9107 -87.2961 398323.9529 1.4777 1.3584 PRESSURE: 401600 54.2501 120.833 -28.1452 86.8847 34.2081 -148.516 -16.211 -90.1396 62.3188 GPRESSURE: 401600 113.698 53.752 14.5073 40.9569 14.6802 -0.38376 -139.824 -151.031 125.08 PRESSAVG: 401600 3.78826 -14.9881 -13.6773 -11.2375 15.0834 8.74632 -11.3311 12.82 -11.7833 GPRESSAVG: 401600 3.87123 -16.7937 -12.7386 -10.3648 14.2692 9.46136 -11.3222 11.8558 -11.2985 TIMING: 401600 CPU: 13032.9, 0.032471/step Wall: 13032.9, 0.032471/step, 1.98344 hours remaining, 178.539062 MB of memory in use. ENERGY: 401600 208.7497 693.6995 704.7676 39.6149 -153411.7662 13964.0250 45.7176 0.0000 24148.1271 -113607.0649 297.1922 -137755.1920 -113552.0286 298.2245 50.2590 84.4862 398948.7912 2.3628 2.2807 LDB: ============= START OF LOAD BALANCING ============== 13065.8 LDB: ============== END OF LOAD BALANCING =============== 13065.8 LDB: =============== DONE WITH MIGRATION ================ 13065.8 LDB: ============= START OF LOAD BALANCING ============== 13067.4 LDB: ============== END OF LOAD BALANCING =============== 13067.4 LDB: =============== DONE WITH MIGRATION ================ 13067.4 PRESSURE: 402000 264.35 -16.6982 100.136 -27.0161 -41.8847 189.069 157.331 219.464 223.55 GPRESSURE: 402000 304.698 -65.1622 123.689 31.853 -58.7878 234.632 142.563 205.157 300.662 PRESSAVG: 402000 6.455 21.8166 -15.6936 18.9582 -46.1103 38.8855 27.6889 60.1287 38.9213 GPRESSAVG: 402000 5.4585 22.1756 -16.6227 17.7917 -45.232 38.7131 28.6401 60.2369 38.7598 TIMING: 402000 CPU: 13045.8, 0.0324797/step Wall: 13045.8, 0.0324797/step, 1.98036 hours remaining, 178.539062 MB of memory in use. ENERGY: 402000 229.3855 705.3062 714.4308 40.6265 -153229.6776 13854.0234 38.1402 0.0000 24269.9306 -113377.8343 298.6912 -137647.7649 -113319.8536 298.1883 148.6717 182.1906 398464.6370 -0.2446 -0.3379 PRESSURE: 402400 -2.85149 -144.828 -98.9451 -110.228 121.713 0.35441 -41.3751 -41.7106 61.9626 GPRESSURE: 402400 11.541 -87.7344 -109.524 -47.0842 213.198 117.5 -29.8187 -104.84 63.2955 PRESSAVG: 402400 -23.1769 13.9204 -25.9 20.4201 19.9325 63.0773 4.22058 62.3835 50.7652 GPRESSAVG: 402400 -23.0041 14.5619 -25.7066 19.857 19.8753 63.1729 3.52466 61.5041 50.4232 TIMING: 402400 CPU: 13058.8, 0.0324814/step Wall: 13058.8, 0.0324814/step, 1.97686 hours remaining, 178.539062 MB of memory in use. ENERGY: 402400 244.6191 687.7296 699.3344 40.3049 -153089.7704 13787.9563 39.5274 0.0000 24183.5713 -113406.7274 297.6284 -137590.2987 -113355.1005 298.2790 60.2747 96.0115 397881.5010 15.8402 15.7648 PRESSURE: 402800 -315.827 76.6766 -81.0835 145.774 86.2245 -59.642 -42.5724 -28.8651 101.785 GPRESSURE: 402800 -264.258 93.9086 -134.13 216.325 185.902 -132.106 -44.0206 83.9548 61.5711 PRESSAVG: 402800 -66.7171 23.4759 -53.943 60.0921 48.8918 39.934 -7.78947 32.2935 1.54233 GPRESSAVG: 402800 -66.6476 23.4952 -54.7433 61.0209 48.7548 40.7208 -6.96574 32.5403 1.63592 TIMING: 402800 CPU: 13071.8, 0.0324621/step Wall: 13071.8, 0.0324621/step, 1.97207 hours remaining, 178.539062 MB of memory in use. ENERGY: 402800 252.9966 695.2702 727.5656 43.2348 -152974.0634 13598.9781 40.0303 0.0000 24446.0728 -113169.9149 300.8590 -137615.9877 -113116.8793 298.7800 -42.6059 -5.5950 396746.3184 -5.4276 -5.4190 PRESSURE: 403200 -301.719 -35.6765 -86.1752 -105.158 179.898 -50.1908 -74.774 -45.8054 -84.8737 GPRESSURE: 403200 -266.599 -94.4941 -107.734 -99.3181 227.242 -156.258 -56.1225 3.58085 -63.4382 PRESSAVG: 403200 -31.047 3.51305 8.38611 35.1249 -8.9889 8.91599 25.766 34.3 53.7815 GPRESSAVG: 403200 -31.1461 3.38064 8.1513 34.7111 -9.12732 6.93279 25.2092 35.7868 53.8568 TIMING: 403200 CPU: 13084.8, 0.0324736/step Wall: 13084.8, 0.0324736/step, 1.96916 hours remaining, 178.539062 MB of memory in use. ENERGY: 403200 266.6517 683.6477 719.9191 41.7294 -153015.1382 13675.3422 39.6791 0.0000 24472.5846 -113115.5845 301.1853 -137588.1691 -113056.2955 300.6499 -68.8983 -34.2650 397693.1061 4.5819 4.5278 PRESSURE: 403600 238.118 65.8065 -53.0619 37.2407 -36.6236 -111.981 -17.7285 -53.2054 276.181 GPRESSURE: 403600 290.282 155.943 -104.918 -69.7035 22.9662 -141.139 15.5776 14.2966 258.212 PRESSAVG: 403600 51.5835 -2.98642 -20.9085 -44.3874 -31.2237 -46.1317 -8.27788 -57.9964 -62.9774 GPRESSAVG: 403600 51.1452 -2.77142 -20.6107 -44.8824 -30.7542 -44.5002 -8.14414 -57.9427 -62.8601 TIMING: 403600 CPU: 13097.8, 0.0324554/step Wall: 13097.8, 0.0324554/step, 1.96445 hours remaining, 178.539062 MB of memory in use. ENERGY: 403600 221.0695 725.5903 701.6922 35.9221 -153132.4761 13925.6555 43.7205 0.0000 24409.0206 -113069.8055 300.4030 -137478.8260 -113012.5611 299.1396 159.2250 190.4867 398629.9767 -14.2059 -14.1563 LDB: ============= START OF LOAD BALANCING ============== 13130.7 LDB: ============== END OF LOAD BALANCING =============== 13130.7 LDB: =============== DONE WITH MIGRATION ================ 13130.7 LDB: ============= START OF LOAD BALANCING ============== 13132.3 LDB: ============== END OF LOAD BALANCING =============== 13132.3 LDB: =============== DONE WITH MIGRATION ================ 13132.3 PRESSURE: 404000 67.974 -186.542 164.357 -125.471 44.637 66.0703 149.467 -32.3573 -243.507 GPRESSURE: 404000 61.8141 -329.614 194.517 -7.32043 7.41868 127.69 159.61 4.09653 -104.479 PRESSAVG: 404000 39.2818 20.0538 36.4934 -1.016 34.801 -42.4172 28.1195 -10.8292 -63.0417 GPRESSAVG: 404000 39.0784 20.433 37.3266 -0.0903453 34.7493 -42.4467 28.062 -11.0809 -63.0332 TIMING: 404000 CPU: 13110.8, 0.0324692/step Wall: 13110.8, 0.0324692/step, 1.96168 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 404000 235.1503 719.9299 715.5488 43.6593 -152792.2357 13690.3527 52.7091 0.0000 24363.2499 -112971.6357 299.8397 -137334.8856 -112914.1823 300.0506 -43.6321 -11.7488 399782.6696 3.6804 3.5981 PRESSURE: 404400 216.776 -216.574 105.068 -243.443 139.954 122.64 136.45 110.237 123.737 GPRESSURE: 404400 185.265 -258.502 129.034 -205.932 193.259 176.258 57.8537 127.773 198.669 PRESSAVG: 404400 30.6708 44.3705 -9.98228 42.9253 -10.2365 80.3775 8.99297 38.2425 -45.2289 GPRESSAVG: 404400 31.3091 43.3609 -10.5065 43.4522 -11.1142 80.2324 9.50654 38.7665 -44.6476 TIMING: 404400 CPU: 13123.8, 0.0324547/step Wall: 13123.8, 0.0324547/step, 1.9572 hours remaining, 178.539062 MB of memory in use. ENERGY: 404400 219.8596 700.6614 710.1008 41.5981 -153193.5147 13999.9781 38.3978 0.0000 24309.6073 -113173.3115 299.1795 -137482.9188 -113110.2511 299.7333 160.1556 192.3979 398087.7933 -8.2649 -8.1509 PRESSURE: 404800 -106.038 -181.526 -74.0234 -170.245 -191.017 46.3924 -22.3499 -15.673 47.5838 GPRESSURE: 404800 -101.175 -232.393 -87.7354 -174.524 -137.561 6.08576 3.2241 6.58508 89.5688 PRESSAVG: 404800 8.72011 -50.3561 -5.98814 -30.5568 -34.6197 3.18254 -14.1443 -27.13 25.5414 GPRESSAVG: 404800 9.1178 -49.0161 -5.26429 -31.6 -34.4358 4.07216 -15.2273 -27.7358 25.0562 TIMING: 404800 CPU: 13136.7, 0.0324515/step Wall: 13136.7, 0.0324515/step, 1.9534 hours remaining, 178.539062 MB of memory in use. ENERGY: 404800 246.1508 680.7886 691.0551 42.0648 -153012.8010 13704.2267 42.3142 0.0000 24421.9129 -113184.2878 300.5617 -137606.2008 -113126.5006 299.6132 -83.1568 -49.7222 399073.1743 -0.1194 -0.0873 PRESSURE: 405200 -118.949 -230.672 30.74 -213.406 3.18775 75.5723 68.2411 30.5153 75.7376 GPRESSURE: 405200 -72.383 -128.698 106.934 -239.901 22.2196 -12.7243 -23.3252 88.4291 109.552 PRESSAVG: 405200 -10.8276 -53.1434 27.459 -34.2239 40.9881 -2.45854 41.8036 -32.6747 -8.83478 GPRESSAVG: 405200 -11.5737 -53.3295 27.5839 -33.9512 41.464 -3.00259 42.2911 -33.181 -8.70229 TIMING: 405200 CPU: 13149.7, 0.0324511/step Wall: 13149.7, 0.0324511/step, 1.94977 hours remaining, 178.539062 MB of memory in use. ENERGY: 405200 230.8444 649.5747 706.2948 39.0544 -152818.5610 13689.5843 40.0001 0.0000 24223.4815 -113239.7268 298.1196 -137463.2084 -113176.3579 299.5048 -13.3411 19.7963 398466.5149 7.1086 7.0626 PRESSURE: 405600 -87.6587 -80.9004 -230.687 9.2656 199.313 132.525 -190.31 89.3031 148.606 GPRESSURE: 405600 -95.8163 -120.926 -199.705 -55.6763 238.791 180.636 -202.667 0.491453 226.942 PRESSAVG: 405600 -22.1653 -55.8236 4.20145 -44.5039 12.7607 59.5782 5.37057 51.9735 15.2138 GPRESSAVG: 405600 -21.4734 -55.9898 3.16626 -44.8607 12.0916 58.3425 4.79423 51.9765 14.9571 TIMING: 405600 CPU: 13162.7, 0.0324678/step Wall: 13162.7, 0.0324678/step, 1.94716 hours remaining, 178.539062 MB of memory in use. ENERGY: 405600 247.0716 698.5574 736.7422 53.0350 -153200.9789 13936.8293 44.1584 0.0000 24382.0176 -113102.5673 300.0707 -137484.5850 -113049.7807 299.4171 86.7536 123.3056 399166.2990 1.9364 1.8584 LDB: ============= START OF LOAD BALANCING ============== 13195.6 LDB: ============== END OF LOAD BALANCING =============== 13195.6 LDB: =============== DONE WITH MIGRATION ================ 13195.6 LDB: ============= START OF LOAD BALANCING ============== 13197.3 LDB: ============== END OF LOAD BALANCING =============== 13197.3 LDB: =============== DONE WITH MIGRATION ================ 13197.3 PRESSURE: 406000 -285.669 -57.3431 0.485041 -31.1943 90.643 67.3912 55.9324 53.8652 -139.257 GPRESSURE: 406000 -259.042 -108.494 -37.9112 -94.7295 101.463 98.9598 61.7903 42.0328 -66.0869 PRESSAVG: 406000 -75.6443 -15.6399 -30.6878 2.21805 93.813 3.2237 24.6038 -4.83128 40.288 GPRESSAVG: 406000 -76.3452 -15.9714 -29.8181 2.87564 94.0643 3.97628 24.6673 -4.10176 40.6675 TIMING: 406000 CPU: 13175.7, 0.0324855/step Wall: 13175.7, 0.0324855/step, 1.94462 hours remaining, 178.539062 MB of memory in use. ENERGY: 406000 231.9441 684.5170 709.2104 38.3866 -152902.0444 13652.6691 45.9937 0.0000 24378.3679 -113160.9556 300.0257 -137539.3236 -113095.5865 299.8468 -111.4278 -74.5553 399530.1580 19.4856 19.4622 PRESSURE: 406400 -382.135 73.0283 -99.0318 144.209 -394.761 -112.914 -26.8101 -116.132 -84.9036 GPRESSURE: 406400 -368.204 37.2087 -31.1974 105.92 -321.765 -79.5186 -37.8609 -76.4812 -62.1037 PRESSAVG: 406400 -29.7383 2.17343 -6.00093 4.64404 3.1813 -36.397 -8.75223 -28.03 43.7211 GPRESSAVG: 406400 -29.4043 2.76818 -6.32968 4.75749 3.10154 -36.3154 -7.62703 -27.6533 43.5239 TIMING: 406400 CPU: 13188.7, 0.032463/step Wall: 13188.7, 0.032463/step, 1.93966 hours remaining, 178.539062 MB of memory in use. ENERGY: 406400 263.1230 684.1870 703.7820 34.7564 -152914.7561 13592.0861 43.7337 0.0000 24296.5861 -113296.5019 299.0193 -137593.0880 -113234.7704 299.1516 -287.2665 -250.6909 399163.7302 5.7214 5.7404 PRESSURE: 406800 43.1562 25.1307 45.7713 24.7298 56.8504 36.2949 115.645 107.799 58.2382 GPRESSURE: 406800 16.7099 16.0077 125.169 104.89 142.291 83.4753 166.056 104.76 92.0948 PRESSAVG: 406800 -52.616 15.7973 -77.3912 26.4614 3.26546 -8.98437 -59.0505 -29.149 32.7988 GPRESSAVG: 406800 -53.2972 14.9098 -77.7238 26.9753 3.22007 -7.39653 -59.3787 -30.2387 33.4201 TIMING: 406800 CPU: 13201.7, 0.0324784/step Wall: 13201.7, 0.0324784/step, 1.93698 hours remaining, 178.539062 MB of memory in use. ENERGY: 406800 227.7648 678.0765 718.0422 34.3514 -153076.4308 13807.5514 42.8587 0.0000 24229.9889 -113337.7969 298.1996 -137567.7858 -113274.3982 298.5985 52.7483 83.6986 397475.9237 -5.5172 -5.5523 PRESSURE: 407200 -143.076 63.3074 159.221 9.04592 -518.901 20.2556 128.225 61.0947 -337.49 GPRESSURE: 407200 -114.832 -10.6576 246.938 24.0235 -499.87 66.1927 105.959 27.4573 -278.794 PRESSAVG: 407200 35.8576 -9.87443 22.29 -8.4901 -59.9082 -8.83515 5.90215 -10.9118 46.8681 GPRESSAVG: 407200 37.0113 -10.6681 22.4426 -8.74432 -60.4643 -9.98547 5.65115 -10.551 46.5169 TIMING: 407200 CPU: 13214.7, 0.0324834/step Wall: 13214.7, 0.0324834/step, 1.93367 hours remaining, 178.539062 MB of memory in use. ENERGY: 407200 258.9761 678.8638 724.4183 41.9626 -152829.8458 13493.6238 43.3565 0.0000 24165.2382 -113423.4065 297.4028 -137588.6447 -113366.5160 298.5287 -333.1556 -297.8321 398826.7776 7.6058 7.6880 PRESSURE: 407600 21.5146 -2.73193 -34.7202 7.59579 171.738 40.2041 6.55587 35.188 -197.542 GPRESSURE: 407600 60.4597 -71.8971 -70.9624 33.8665 232.082 -12.8147 161.441 47.2325 -191.186 PRESSAVG: 407600 -94.7462 -24.8581 12.4345 -11.2428 26.7749 23.615 23.6353 -6.79867 86.0614 GPRESSAVG: 407600 -95.3634 -23.6718 13.7659 -10.875 26.872 23.4678 23.5034 -6.01109 86.0532 TIMING: 407600 CPU: 13227.7, 0.0324694/step Wall: 13227.7, 0.0324694/step, 1.92923 hours remaining, 178.539062 MB of memory in use. ENERGY: 407600 231.1879 676.9319 737.7799 49.8955 -153158.3292 13882.5019 39.1009 0.0000 24309.5628 -113231.3683 299.1790 -137540.9311 -113171.5433 297.9206 -1.4296 33.7850 399259.9299 6.0300 5.8539 LDB: ============= START OF LOAD BALANCING ============== 13260.6 LDB: ============== END OF LOAD BALANCING =============== 13260.6 LDB: =============== DONE WITH MIGRATION ================ 13260.6 LDB: ============= START OF LOAD BALANCING ============== 13262.2 LDB: ============== END OF LOAD BALANCING =============== 13262.2 LDB: =============== DONE WITH MIGRATION ================ 13262.2 PRESSURE: 408000 -421.543 -6.73367 -70.1123 -8.65222 -160.911 79.1157 -151.679 105.069 -154.399 GPRESSURE: 408000 -453.313 -9.32763 15.0464 29.3313 -97.0367 132.499 -183.222 74.8335 -94.0216 PRESSAVG: 408000 37.715 14.6347 26.5189 10.3862 -43.4789 -9.7492 1.08848 -14.6646 0.115781 GPRESSAVG: 408000 36.6965 14.2506 26.0852 10.0094 -43.08 -9.66578 0.306744 -14.2855 0.127926 TIMING: 408000 CPU: 13240.7, 0.0324966/step Wall: 13240.7, 0.0324966/step, 1.92723 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 408000 242.9655 676.8613 728.9891 40.6388 -153118.2869 13512.6464 45.7709 0.0000 24495.7683 -113374.6466 301.4706 -137870.4149 -113318.7521 298.1474 -245.6176 -214.7903 397769.3139 -1.8827 -2.0852 PRESSURE: 408400 30.2455 109.24 -51.3042 57.3028 198.282 -77.8404 -118.253 -52.0342 140.609 GPRESSURE: 408400 101.593 130.168 -32.9491 10.1284 198.11 -104.777 -192.04 -159.689 182.037 PRESSAVG: 408400 -32.4943 86.0909 -63.3478 97.7749 25.0703 -3.92989 -64.8797 -18.4999 3.02251 GPRESSAVG: 408400 -33.043 85.145 -62.7334 97.8453 25.3511 -4.11919 -65.4075 -19.539 3.20482 TIMING: 408400 CPU: 13253.7, 0.0324713/step Wall: 13253.7, 0.0324713/step, 1.92212 hours remaining, 178.539062 MB of memory in use. ENERGY: 408400 226.5679 658.7568 722.6940 40.2500 -153387.1656 13919.3403 46.4616 0.0000 24121.2141 -113651.8810 296.8609 -137773.0951 -113597.8473 298.0802 123.0456 160.5800 398087.0456 -1.4672 -1.4957 PRESSURE: 408800 -6.52089 36.8476 -151.933 52.6475 -59.3012 -201.557 -132.254 -205.137 -117.76 GPRESSURE: 408800 -4.98014 58.2392 -73.5149 30.9818 -37.5833 -168.74 -247.431 -176.608 -62.0426 PRESSAVG: 408800 -33.8033 4.63017 -11.6372 7.98027 -7.22121 -46.1716 -22.4587 -30.8889 45.7527 GPRESSAVG: 408800 -33.244 5.07748 -13.2315 7.51761 -7.22012 -45.2589 -21.1299 -30.3088 45.0091 TIMING: 408800 CPU: 13266.6, 0.0324633/step Wall: 13266.6, 0.0324633/step, 1.91804 hours remaining, 178.539062 MB of memory in use. ENERGY: 408800 233.1106 624.9472 712.4699 38.9429 -153309.6143 13862.6774 45.7988 0.0000 24173.7738 -113617.8937 297.5078 -137791.6676 -113556.9835 297.5088 -61.1941 -34.8687 399150.4449 1.5761 1.5150 PRESSURE: 409200 -28.4049 -9.58706 -1.77298 -66.8912 -45.4143 -19.2697 -41.9988 4.2947 39.9447 GPRESSURE: 409200 18.0339 -46.546 -47.7927 -107.585 -9.54518 23.81 0.864523 2.53341 58.1598 PRESSAVG: 409200 50.2986 43.6337 30.8826 37.1535 -17.1983 74.4285 30.1423 51.9262 -10.1168 GPRESSAVG: 409200 50.3095 44.1344 29.9491 37.3529 -17.2339 74.0211 31.1316 52.3369 -10.5538 TIMING: 409200 CPU: 13279.6, 0.0324497/step Wall: 13279.6, 0.0324497/step, 1.91363 hours remaining, 178.539062 MB of memory in use. ENERGY: 409200 234.3319 666.6920 722.8287 40.8684 -153185.6863 13768.4517 37.8700 0.0000 24290.1025 -113424.5410 298.9395 -137714.6436 -113362.9920 298.9355 -11.2915 22.2162 398815.8244 7.6612 7.5072 PRESSURE: 409600 -110.572 -69.9149 -75.4604 -56.6756 -32.3326 25.4312 -69.2909 25.2504 162.58 GPRESSURE: 409600 -84.4778 -92.965 -80.3282 -63.2798 7.07104 4.96762 14.2398 67.4801 205.163 PRESSAVG: 409600 -44.7344 -19.7154 -6.71593 -29.0506 10.859 18.2577 -2.9046 -4.73938 33.5236 GPRESSAVG: 409600 -44.2855 -19.1167 -5.72516 -29.9985 10.0761 17.8763 -3.64626 -5.48276 33.5262 TIMING: 409600 CPU: 13292.6, 0.0324564/step Wall: 13292.6, 0.0324564/step, 1.91042 hours remaining, 178.539062 MB of memory in use. ENERGY: 409600 235.5901 678.3853 712.2723 39.7554 -153423.9852 13898.1978 41.4586 0.0000 24261.4507 -113556.8750 298.5868 -137818.3257 -113493.6059 297.5437 6.5584 42.5855 399144.4247 -0.1173 -0.2277 LDB: ============= START OF LOAD BALANCING ============== 13325.5 LDB: ============== END OF LOAD BALANCING =============== 13325.5 LDB: =============== DONE WITH MIGRATION ================ 13325.5 LDB: ============= START OF LOAD BALANCING ============== 13327.1 LDB: ============== END OF LOAD BALANCING =============== 13327.1 LDB: =============== DONE WITH MIGRATION ================ 13327.1 PRESSURE: 410000 -259.762 125.309 -140.586 137.928 38.2694 -81.4746 -58.36 -59.0239 73.4826 GPRESSURE: 410000 -219.599 119.956 -60.8824 101.138 99.2554 -20.1251 -165.395 -109.139 59.4029 PRESSAVG: 410000 28.5214 -24.9621 -37.8449 -11.6829 -3.59681 71.8493 -70.9024 40.7977 -5.38009 GPRESSAVG: 410000 28.138 -25.3404 -37.2277 -11.7572 -3.64041 71.3516 -71.8428 41.6094 -5.45874 TIMING: 410000 CPU: 13305.6, 0.0324592/step Wall: 13305.6, 0.0324592/step, 1.90698 hours remaining, 178.539062 MB of memory in use. ENERGY: 410000 225.7461 680.2712 702.8143 43.9761 -152994.4344 13591.3810 45.1771 0.0000 24266.2679 -113438.8008 298.6461 -137705.0687 -113383.2982 298.1259 -49.3366 -20.3135 398442.2780 6.5149 6.3463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 410400 -247.291 36.625 70.5545 31.0995 -199.143 -183.53 49.9995 -148.558 -8.12582 GPRESSURE: 410400 -215.106 -13.4183 58.1061 88.0005 -137.038 -184.082 4.04022 -102.543 -0.879249 PRESSAVG: 410400 6.43102 42.9304 -5.10953 40.9352 -17.3119 2.66997 -41.3148 30.4277 -3.65672 GPRESSAVG: 410400 6.42327 42.4909 -5.29636 41.7958 -17.1745 3.86276 -41.0155 29.5217 -3.8466 TIMING: 410400 CPU: 13318.7, 0.0326875/step Wall: 13318.7, 0.0326875/step, 1.91676 hours remaining, 178.539062 MB of memory in use. ENERGY: 410400 241.9555 663.3819 726.0449 47.9099 -152963.9344 13634.2239 39.9375 0.0000 24264.9946 -113345.4861 298.6305 -137610.4807 -113283.9421 298.9566 -151.5197 -117.6744 399035.2084 -4.8459 -4.8660 PRESSURE: 410800 -75.8501 151.286 -66.2487 128.705 76.4071 70.9043 -76.6131 148.844 216.72 GPRESSURE: 410800 -27.2765 84.5995 -64.6978 128.658 53.3715 117.594 -120.332 112.628 295.841 PRESSAVG: 410800 -54.143 5.5576 0.82599 -9.78954 25.6747 13.3081 9.1767 40.7153 36.1045 GPRESSAVG: 410800 -53.5755 5.57378 1.36366 -10.4265 25.6504 13.4678 9.82465 40.0497 35.7038 TIMING: 410800 CPU: 13331.6, 0.0324641/step Wall: 13331.6, 0.0324641/step, 1.90005 hours remaining, 178.539062 MB of memory in use. ENERGY: 410800 238.7639 635.2335 726.8587 35.5951 -153371.2068 13934.7931 36.0545 0.0000 24407.6564 -113356.2514 300.3862 -137763.9079 -113301.4293 298.3132 72.4256 107.3119 397579.5318 2.5454 2.5929 PRESSURE: 411200 56.1241 46.4684 140.223 28.5743 176.223 -105.096 120.093 -49.4128 150.151 GPRESSURE: 411200 74.6639 154.731 64.3627 26.9844 245.647 -85.1702 60.2398 82.467 161.624 PRESSAVG: 411200 -36.7169 14.2396 2.65617 -9.23235 81.1342 1.08178 -7.81351 33.3631 -6.64954 GPRESSAVG: 411200 -37.3814 14.6352 2.82777 -7.48063 81.172 -0.1798 -8.43849 34.6578 -6.34692 TIMING: 411200 CPU: 13344.6, 0.032445/step Wall: 13344.6, 0.032445/step, 1.89533 hours remaining, 178.539062 MB of memory in use. ENERGY: 411200 229.5517 660.5232 712.9690 37.8282 -153100.4692 13903.0458 41.6809 0.0000 24113.8337 -113401.0367 296.7701 -137514.8704 -113345.6608 297.9463 127.4992 160.6448 398661.4531 12.5893 12.4812 PRESSURE: 411600 178.104 -90.0532 76.9295 -30.2762 -3.84425 -114.847 21.4363 -127.947 266.845 GPRESSURE: 411600 235.042 -132.466 68.8666 -26.9525 22.2829 -127.304 43.2129 -94.1612 275.719 PRESSAVG: 411600 -69.157 -33.0659 -4.22407 8.22762 22.7304 49.4041 29.1343 -3.66973 13.1082 GPRESSAVG: 411600 -69.2709 -33.2332 -4.07636 6.80498 22.6605 49.1972 28.1991 -3.09825 13.007 TIMING: 411600 CPU: 13357.6, 0.0324593/step Wall: 13357.6, 0.0324593/step, 1.89256 hours remaining, 178.539062 MB of memory in use. ENERGY: 411600 231.7019 673.8222 724.7526 41.8349 -153286.5578 13864.1723 43.2626 0.0000 24268.0310 -113438.9803 298.6678 -137707.0113 -113376.8944 298.6315 147.0351 177.6811 398366.4306 -11.1061 -11.2011 LDB: ============= START OF LOAD BALANCING ============== 13390.5 LDB: ============== END OF LOAD BALANCING =============== 13390.5 LDB: =============== DONE WITH MIGRATION ================ 13390.5 LDB: ============= START OF LOAD BALANCING ============== 13392.1 LDB: ============== END OF LOAD BALANCING =============== 13392.1 LDB: =============== DONE WITH MIGRATION ================ 13392.1 PRESSURE: 412000 54.4998 158.716 46.2309 104.973 -166.815 -12.5789 6.95367 63.379 81.978 GPRESSURE: 412000 94.545 179.002 53.6641 83.5346 -136.45 42.9282 34.2627 8.29631 127.874 PRESSAVG: 412000 -4.6268 15.9589 58.8902 11.4569 32.9636 -25.1958 34.9961 -16.58 -36.5003 GPRESSAVG: 412000 -3.91144 15.8289 57.5801 11.7638 32.4346 -22.9415 37.361 -18.0024 -36.9908 TIMING: 412000 CPU: 13370.6, 0.0324591/step Wall: 13370.6, 0.0324591/step, 1.88894 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 412000 253.2989 652.5201 701.1619 44.8221 -153127.4043 13772.5725 39.1049 0.0000 24313.4941 -113350.4297 299.2273 -137663.9238 -113290.2235 298.7486 -10.1125 28.6565 398209.4385 -2.7212 -2.8226 PRESSURE: 412400 -106.796 11.6718 164.78 -68.904 134.199 -44.3753 140.537 -34.7602 -191.116 GPRESSURE: 412400 -54.0701 -30.4523 156.52 -19.2855 173.918 -71.663 138.493 -18.3181 -163.116 PRESSAVG: 412400 1.31125 1.66972 -35.5554 -22.2744 -54.6445 0.197024 -56.6336 -0.287453 43.9131 GPRESSAVG: 412400 1.30361 1.12079 -35.8115 -21.1856 -53.185 -0.540801 -57.454 1.01997 42.5492 TIMING: 412400 CPU: 13383.6, 0.0324451/step Wall: 13383.6, 0.0324451/step, 1.88452 hours remaining, 178.539062 MB of memory in use. ENERGY: 412400 233.5283 690.3012 731.6246 46.1103 -152889.0914 13753.3372 41.9932 0.0000 24107.2432 -113284.9535 296.6890 -137392.1967 -113225.8873 298.5977 -54.5710 -14.4228 399953.1284 -3.1401 -3.1107 PRESSURE: 412800 -20.9982 124.761 173.026 78.8681 -81.2642 -149.546 120.049 -234.408 -204.755 GPRESSURE: 412800 -13.2779 166.525 164.735 93.8866 -64.9273 -140.716 113.308 -259.696 -127.423 PRESSAVG: 412800 -68.2271 17.4371 26.8505 -0.373652 52.0429 12.5728 31.0862 32.1377 15.6181 GPRESSAVG: 412800 -68.3783 16.5569 27.0771 -2.0612 51.2667 12.4483 31.5089 31.1568 16.2276 TIMING: 412800 CPU: 13396.6, 0.0324612/step Wall: 13396.6, 0.0324612/step, 1.88185 hours remaining, 178.539062 MB of memory in use. ENERGY: 412800 226.7887 684.8589 714.7491 43.7388 -152796.5122 13689.4734 38.0266 0.0000 24145.1771 -113253.6997 297.1559 -137398.8768 -113189.6125 298.5386 -102.3393 -68.5426 399510.1553 -0.1887 -0.2947 PRESSURE: 413200 -128.678 -1.50144 -64.5893 -18.7145 117.907 39.9848 -146.033 -72.2667 -93.8776 GPRESSURE: 413200 -43.2618 -26.9719 -87.666 -76.4488 92.7069 -62.1067 -152.907 -92.3208 -55.0264 PRESSAVG: 413200 -5.38926 8.18972 -2.38956 -8.15706 44.0691 -20.3531 -4.65653 -30.0573 6.83398 GPRESSAVG: 413200 -5.63656 9.1686 -2.71476 -9.04738 44.0787 -21.3663 -5.14153 -29.1104 7.01833 TIMING: 413200 CPU: 13409.5, 0.0324674/step Wall: 13409.5, 0.0324674/step, 1.8786 hours remaining, 178.539062 MB of memory in use. ENERGY: 413200 209.6978 651.9000 714.8181 33.4454 -152760.6958 13674.7712 47.1392 0.0000 24385.0295 -113043.8947 300.1077 -137428.9242 -112986.4586 300.2902 -34.8827 -1.8605 399473.8193 15.1713 15.1535 PRESSURE: 413600 233.43 52.8271 -52.3809 19.6507 71.2178 -41.5888 -92.5299 -208.532 78.9311 GPRESSURE: 413600 272.988 117.037 -76.6985 -7.99785 113.601 -9.24238 -135.991 -197.861 101.788 PRESSAVG: 413600 -3.66018 -15.3516 -9.18109 2.54485 78.3597 12.7233 -18.2448 -39.6943 -31.5238 GPRESSAVG: 413600 -3.91068 -15.4676 -9.56867 4.02403 77.7211 13.8419 -18.6845 -39.8434 -30.3531 TIMING: 413600 CPU: 13422.5, 0.0324772/step Wall: 13422.5, 0.0324772/step, 1.87556 hours remaining, 178.539062 MB of memory in use. ENERGY: 413600 235.3407 687.9623 729.4719 35.2469 -152709.4789 13813.3712 38.6406 0.0000 24262.6325 -112906.8127 298.6014 -137169.4452 -112852.5517 299.4863 127.8597 162.7923 400308.4997 14.3919 14.4858 LDB: ============= START OF LOAD BALANCING ============== 13455.4 LDB: ============== END OF LOAD BALANCING =============== 13455.4 LDB: =============== DONE WITH MIGRATION ================ 13455.4 LDB: ============= START OF LOAD BALANCING ============== 13457.1 LDB: ============== END OF LOAD BALANCING =============== 13457.1 LDB: =============== DONE WITH MIGRATION ================ 13457.1 PRESSURE: 414000 -136.903 73.4201 -81.9751 140.657 -185.509 -163.971 -124.317 -234.974 -420.511 GPRESSURE: 414000 -88.4803 65.5235 -4.8787 105.02 -193.203 -131.884 -188.643 -232.661 -356.641 PRESSAVG: 414000 -12.1994 30.5366 -8.09163 19.4717 13.0238 3.08798 -4.54118 -11.8932 -11.1381 GPRESSAVG: 414000 -11.2733 30.3827 -7.63636 18.4401 13.8499 2.35593 -3.3247 -12.1006 -12.7449 TIMING: 414000 CPU: 13435.5, 0.0324816/step Wall: 13435.5, 0.0324816/step, 1.8722 hours remaining, 178.539062 MB of memory in use. ENERGY: 414000 230.9640 643.6461 714.7159 43.1865 -152304.7618 13356.6718 44.0562 0.0000 24470.9689 -112800.5523 301.1654 -137271.5213 -112747.7567 301.3288 -247.6410 -212.7747 399275.0670 -3.4379 -3.3894 PRESSURE: 414400 -5.92769 271.656 8.80474 299.116 14.0775 -5.47665 -6.08335 26.0399 181.678 GPRESSURE: 414400 -8.3309 277.731 41.282 218.036 53.4498 -20.4967 -59.2204 12.291 233.027 PRESSAVG: 414400 25.6656 -36.0103 8.86881 -20.5065 -26.9388 9.6174 -13.2704 16.5611 27.8774 GPRESSAVG: 414400 24.1035 -35.9155 9.91684 -18.7488 -26.3926 10.7173 -14.3658 16.2622 28.6861 TIMING: 414400 CPU: 13448.5, 0.0324749/step Wall: 13448.5, 0.0324749/step, 1.86821 hours remaining, 178.539062 MB of memory in use. ENERGY: 414400 249.9262 713.1833 728.5278 42.3563 -152663.3783 13640.2516 48.2061 0.0000 24491.1800 -112749.7469 301.4141 -137240.9269 -112687.6821 301.0941 63.2760 92.7154 399023.6734 8.8681 8.7990 PRESSURE: 414800 196.496 -120.931 48.5539 -132.941 -226.608 -141.728 -35.041 -111.729 -229.284 GPRESSURE: 414800 196.281 -93.9561 66.0802 -157.43 -204.555 12.4292 -29.263 -181.402 -161.87 PRESSAVG: 414800 -26.3096 -10.4279 8.84747 -17.2655 -29.263 -25.1225 14.867 -7.04384 75.0416 GPRESSAVG: 414800 -25.5057 -10.885 7.61023 -18.4915 -28.6481 -25.7459 15.6098 -6.54889 74.155 TIMING: 414800 CPU: 13461.5, 0.0324657/step Wall: 13461.5, 0.0324657/step, 1.86407 hours remaining, 178.539062 MB of memory in use. ENERGY: 414800 243.8492 683.7650 728.5334 47.1805 -152827.3736 13722.9911 39.6768 0.0000 24390.6674 -112970.7102 300.1771 -137361.3776 -112915.0142 300.8631 -86.4654 -56.7147 398782.1757 6.4897 6.6670 PRESSURE: 415200 -278.312 34.1773 9.3599 29.9297 -54.4674 56.0151 -27.2954 78.9311 -243.22 GPRESSURE: 415200 -270.822 7.95368 -20.2697 95.8489 -4.41054 78.8967 -30.5078 101.65 -198.606 PRESSAVG: 415200 -36.2309 -53.854 29.736 -42.9914 42.4759 1.57239 13.0221 30.0791 19.6174 GPRESSAVG: 415200 -36.1267 -53.4036 30.5775 -42.2996 42.2573 1.79215 13.699 29.9402 19.8803 TIMING: 415200 CPU: 13474.5, 0.0324877/step Wall: 13474.5, 0.0324877/step, 1.86172 hours remaining, 178.539062 MB of memory in use. ENERGY: 415200 235.5371 723.1849 716.6106 40.7875 -152945.6965 13526.0611 46.2200 0.0000 24347.7439 -113309.5512 299.6489 -137657.2951 -113248.6088 300.5380 -191.9997 -157.9461 398551.8709 8.6208 8.6703 PRESSURE: 415600 -224.758 52.4495 -106.68 52.6624 -215.211 169.71 -136.665 242.21 -263.186 GPRESSURE: 415600 -185.335 106.675 -39.6573 23.4957 -202.766 208.538 -215.47 304.855 -198.143 PRESSAVG: 415600 23.5424 46.8237 -51.3208 33.7477 -1.60504 36.3761 -21.2627 35.6614 19.7745 GPRESSAVG: 415600 22.9021 47.0572 -50.2058 34.5691 -1.13866 37.1977 -23.413 35.719 19.4396 TIMING: 415600 CPU: 13487.5, 0.0324696/step Wall: 13487.5, 0.0324696/step, 1.85708 hours remaining, 178.539062 MB of memory in use. ENERGY: 415600 255.8099 681.4824 739.8742 41.3334 -152850.0417 13465.5870 45.6896 0.0000 24376.7305 -113243.5346 300.0056 -137620.2651 -113186.7964 299.0695 -234.3849 -195.4147 398438.4154 13.9039 13.7343 LDB: ============= START OF LOAD BALANCING ============== 13520.4 LDB: ============== END OF LOAD BALANCING =============== 13520.4 LDB: =============== DONE WITH MIGRATION ================ 13520.4 LDB: ============= START OF LOAD BALANCING ============== 13522 LDB: ============== END OF LOAD BALANCING =============== 13522 LDB: =============== DONE WITH MIGRATION ================ 13522 PRESSURE: 416000 -293.399 2.02933 169.489 -31.2299 -95.5432 29.5859 100.34 24.9643 272.489 GPRESSURE: 416000 -195.397 27.8259 121.685 -53.6408 -44.2992 46.0481 83.7463 24.5093 221.099 PRESSAVG: 416000 -5.96971 2.36211 47.7239 12.4777 -16.2655 -59.0521 40.087 -58.5465 61.9999 GPRESSAVG: 416000 -5.07804 2.02018 44.4695 11.8668 -17.4602 -59.2908 42.5973 -59.3284 62.463 TIMING: 416000 CPU: 13500.5, 0.0324821/step Wall: 13500.5, 0.0324821/step, 1.85419 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 416000 245.4530 690.6176 727.8030 51.0492 -152874.2552 13623.8499 43.5970 0.0000 24064.0877 -113427.7978 296.1579 -137491.8855 -113370.2672 298.5340 -38.8179 -6.1990 397996.8721 13.2549 13.3083 PRESSURE: 416400 44.5712 -118.429 83.061 -177.857 -158.868 -178.531 189.331 -121.976 47.6815 GPRESSURE: 416400 129.61 -121.457 97.9477 -187.407 -99.2468 -135.158 211.681 -99.0131 -1.96705 PRESSAVG: 416400 -33.2443 30.0849 -23.8603 -16.7336 -37.3981 -97.2373 13.2459 -84.4978 64.2291 GPRESSAVG: 416400 -34.0776 29.2932 -23.5547 -17.3789 -36.6892 -98.0179 11.9229 -84.0005 64.3734 TIMING: 416400 CPU: 13513.5, 0.0324883/step Wall: 13513.5, 0.0324883/step, 1.85093 hours remaining, 178.539062 MB of memory in use. ENERGY: 416400 256.8905 707.3936 709.8491 41.5876 -152996.0357 13666.1608 42.8465 0.0000 24296.0201 -113275.2874 299.0123 -137571.3075 -113214.4293 298.5921 -22.2053 9.4655 397799.6847 -2.1378 -2.1312 PRESSURE: 416800 34.3341 60.9071 215.762 -54.9743 491.782 79.3011 129.824 69.3606 240.685 GPRESSURE: 416800 71.3017 58.9411 311.684 -111.605 482.414 69.8119 -32.6612 89.7588 314.774 PRESSAVG: 416800 -7.16505 -20.2279 46.7168 -6.38721 -44.8861 -1.32066 42.7523 7.76962 47.1053 GPRESSAVG: 416800 -6.89625 -19.6236 47.9216 -6.56348 -45.4725 -0.987602 41.286 8.92754 47.5279 TIMING: 416800 CPU: 13526.5, 0.0324748/step Wall: 13526.5, 0.0324748/step, 1.84655 hours remaining, 178.539062 MB of memory in use. ENERGY: 416800 240.4618 729.9096 704.5310 37.8957 -153142.0065 13908.2478 44.3557 0.0000 24188.4128 -113288.1922 297.6880 -137476.6049 -113226.7565 299.4442 255.6003 289.4967 397724.6381 -1.6486 -1.6136 PRESSURE: 417200 -180.555 -134.334 -133.875 -131.59 -95.0698 57.7084 -90.9144 -29.163 -153.542 GPRESSURE: 417200 -90.3124 -83.107 -52.768 -13.5007 -99.0512 137.25 -155.736 -28.8642 -136.431 PRESSAVG: 417200 23.939 4.58972 -8.79256 -27.9377 -33.632 39.3092 -21.7372 14.7956 9.23635 GPRESSAVG: 417200 24.3941 5.1819 -7.3478 -27.3251 -32.8837 39.8686 -22.0131 13.9055 8.11829 TIMING: 417200 CPU: 13539.5, 0.0324787/step Wall: 13539.5, 0.0324787/step, 1.84317 hours remaining, 178.539062 MB of memory in use. ENERGY: 417200 257.4026 707.8860 714.3328 41.8940 -153127.8062 13629.9433 46.6743 0.0000 24498.6477 -113231.0255 301.5060 -137729.6732 -113175.4033 299.9671 -143.0555 -108.5983 399254.3872 -0.1522 -0.1238 PRESSURE: 417600 -25.7465 126.837 90.7026 57.4786 24.6972 -81.4487 73.562 -138.296 -8.77213 GPRESSURE: 417600 71.7043 109.554 139.794 74.8285 30.7625 46.7433 46.791 -178.261 -6.79942 PRESSAVG: 417600 40.2722 8.61929 -33.5188 -9.50545 7.2829 21.1107 -37.3497 -12.7737 -17.4421 GPRESSAVG: 417600 39.8529 8.28991 -35.5846 -9.88127 6.80631 20.8915 -35.379 -12.8426 -17.3139 TIMING: 417600 CPU: 13552.4, 0.0324731/step Wall: 13552.4, 0.0324731/step, 1.83924 hours remaining, 178.539062 MB of memory in use. ENERGY: 417600 233.6219 673.5033 721.6468 35.1512 -153151.0245 13829.4214 50.4629 0.0000 24287.0455 -113320.1714 298.9018 -137607.2169 -113260.8955 299.6988 -3.2738 31.8891 398288.4074 10.0377 9.7818 LDB: ============= START OF LOAD BALANCING ============== 13585.4 LDB: ============== END OF LOAD BALANCING =============== 13585.4 LDB: =============== DONE WITH MIGRATION ================ 13585.4 LDB: ============= START OF LOAD BALANCING ============== 13587 LDB: ============== END OF LOAD BALANCING =============== 13587 LDB: =============== DONE WITH MIGRATION ================ 13587 PRESSURE: 418000 97.6421 -123.513 42.1013 -121.571 86.8057 -43.7379 77.5202 -14.6963 121.015 GPRESSURE: 418000 102.942 -90.5965 50.6453 -196.809 180.789 6.65406 -12.5389 -69.152 133.939 PRESSAVG: 418000 -26.4781 -20.9177 -24.8876 -24.2915 27.7084 8.48978 -52.4608 42.2781 2.3761 GPRESSAVG: 418000 -25.8638 -19.6998 -24.2112 -24.5834 27.1204 9.59639 -54.2119 42.1175 2.25009 TIMING: 418000 CPU: 13565.4, 0.0324662/step Wall: 13565.4, 0.0324662/step, 1.83524 hours remaining, 178.539062 MB of memory in use. ENERGY: 418000 233.5451 709.8248 702.0101 46.9365 -153397.7378 13850.4613 44.8169 0.0000 24180.0104 -113630.1328 297.5846 -137810.1432 -113574.9302 298.0470 101.8211 139.2232 397612.0822 1.2022 1.1689 PRESSURE: 418400 168.543 -91.9308 326.206 -76.2416 50.3547 -111.059 383.16 -170.734 -249.514 GPRESSURE: 418400 165.086 -66.1478 301.841 -71.553 78.1093 -187.825 298.422 -96.9793 -164.379 PRESSAVG: 418400 -49.4851 -6.76318 38.3798 -31.648 51.4232 32.3472 32.0924 21.8578 -22.0512 GPRESSAVG: 418400 -49.8252 -6.49276 38.4748 -31.6211 51.7641 31.711 32.3011 21.9308 -21.799 TIMING: 418400 CPU: 13578.4, 0.0324423/step Wall: 13578.4, 0.0324423/step, 1.83029 hours remaining, 178.539062 MB of memory in use. ENERGY: 418400 216.6976 692.7485 717.6939 38.9187 -153009.4400 13680.0903 37.3266 0.0000 24133.5446 -113492.4199 297.0127 -137625.9644 -113439.8246 297.3306 -10.2053 26.2724 398346.7860 -6.7043 -6.6200 PRESSURE: 418800 -200.977 -58.326 118.678 -93.8209 150.951 -115.741 128.487 -91.1328 -74.6383 GPRESSURE: 418800 -220.44 20.7037 182.761 -226.87 262.171 -121.247 107.925 -14.2302 -61.0348 PRESSAVG: 418800 8.94695 -72.949 24.4262 -66.3317 24.3209 -30.2425 5.11324 -8.99438 -41.1788 GPRESSAVG: 418800 8.46623 -73.9527 24.8145 -65.8993 24.4368 -29.9214 5.6763 -8.25686 -40.5792 TIMING: 418800 CPU: 13591.4, 0.03245/step Wall: 13591.4, 0.03245/step, 1.82711 hours remaining, 178.539062 MB of memory in use. ENERGY: 418800 236.1346 658.3182 703.5588 42.1927 -153134.1454 13754.2651 39.7661 0.0000 24370.2051 -113329.7048 299.9253 -137699.9099 -113281.1738 298.1387 -41.5548 -6.4345 399499.2419 -2.6370 -2.5587 PRESSURE: 419200 -16.6347 252.532 -106.382 224.465 -52.5762 124.618 -132.093 142.465 -365.072 GPRESSURE: 419200 -46.9518 265.795 -101.966 237.307 17.8707 53.8291 -135.404 225.496 -315.577 PRESSAVG: 419200 -9.16469 26.7433 15.621 23.7109 -26.4198 -67.8835 23.9334 -16.3644 -2.74133 GPRESSAVG: 419200 -8.99627 26.1306 14.2536 25.2954 -26.928 -68.0844 24.0737 -16.8305 -2.48713 TIMING: 419200 CPU: 13604.4, 0.0324504/step Wall: 13604.4, 0.0324504/step, 1.82353 hours remaining, 178.539062 MB of memory in use. ENERGY: 419200 236.2265 647.4018 708.5080 38.4960 -152869.5349 13596.6234 43.8225 0.0000 24428.0673 -113170.3894 300.6374 -137598.4567 -113109.7549 298.8940 -144.7608 -114.8861 399449.5120 -12.7753 -12.8038 PRESSURE: 419600 -311.492 130.994 129.09 190.945 -14.5653 -2.91044 123.561 -26.8795 -229.585 GPRESSURE: 419600 -264.393 114.744 141.413 176.007 8.67394 -84.1155 192.344 -57.7049 -203.987 PRESSAVG: 419600 -11.816 52.9218 18.649 40.1228 9.12338 -16.6238 1.95897 -42.1307 -11.6742 GPRESSAVG: 419600 -11.9471 53.9341 19.8843 39.087 9.41145 -17.3274 1.0704 -42.7054 -11.8761 TIMING: 419600 CPU: 13617.3, 0.0324504/step Wall: 13617.3, 0.0324504/step, 1.81993 hours remaining, 178.539062 MB of memory in use. ENERGY: 419600 225.6720 680.1043 705.3830 45.6764 -152607.4689 13451.3243 48.0974 0.0000 24413.0149 -113038.1967 300.4521 -137451.2116 -112981.4513 299.4995 -185.2141 -153.2355 399520.1091 -4.7889 -4.8039 LDB: ============= START OF LOAD BALANCING ============== 13650.3 LDB: ============== END OF LOAD BALANCING =============== 13650.3 LDB: =============== DONE WITH MIGRATION ================ 13650.3 LDB: ============= START OF LOAD BALANCING ============== 13651.9 LDB: ============== END OF LOAD BALANCING =============== 13651.9 LDB: =============== DONE WITH MIGRATION ================ 13651.9 PRESSURE: 420000 -351.526 67.1845 -210.273 28.8969 -209.869 131.092 -142.247 149.069 -283.344 GPRESSURE: 420000 -242.852 121.644 -252.539 -87.6029 -201.904 178.323 -109.876 67.3873 -282.455 PRESSAVG: 420000 39.6184 41.1007 12.9118 76.4763 1.87658 -19.8869 34.2137 -39.104 3.21824 GPRESSAVG: 420000 39.7177 43.1678 11.3473 74.5981 2.00702 -20.1797 34.7893 -37.9499 3.19816 TIMING: 420000 CPU: 13630.3, 0.0324572/step Wall: 13630.3, 0.0324572/step, 1.8167 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 251.2740 657.4709 719.4427 35.4515 -152551.5852 13416.2604 36.1943 0.0000 24314.3012 -113121.1903 299.2373 -137435.4915 -113072.8583 299.1868 -281.5795 -242.4037 399140.6008 14.9044 14.9743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 420400 53.063 12.0405 43.6325 -38.0979 -288.667 -147.354 24.5195 -127.451 122.005 GPRESSURE: 420400 110.773 -12.024 123.775 -9.1867 -268.396 -134.795 32.7837 -224.415 155.777 PRESSAVG: 420400 10.0924 66.9434 59.6432 19.1457 -46.9576 54.9667 56.8767 68.2988 23.9014 GPRESSAVG: 420400 10.4056 65.4467 60.407 20.7299 -47.6752 56.4275 56.7016 67.7832 24.3164 TIMING: 420400 CPU: 13643.4, 0.0326716/step Wall: 13643.4, 0.0326716/step, 1.82507 hours remaining, 178.539062 MB of memory in use. ENERGY: 420400 249.3415 656.8114 708.8448 35.4662 -152896.2531 13693.5427 39.2004 0.0000 24157.7525 -113355.2936 297.3106 -137513.0461 -113297.9820 298.9230 -37.8666 -0.6154 397881.4146 -4.3212 -4.3178 PRESSURE: 420800 294.311 63.6116 67.7932 42.3788 254.117 -3.16826 59.5629 -69.2375 103.619 GPRESSURE: 420800 312.815 61.2644 44.7939 -1.14997 278.002 -23.5407 78.184 -5.2786 150.776 PRESSAVG: 420800 2.04676 70.1802 -15.1206 44.3208 -34.8591 45.7466 -14.5669 11.5598 34.5193 GPRESSAVG: 420800 1.13433 70.9874 -15.4499 43.5039 -33.7518 46.2011 -14.1986 10.7772 34.6355 TIMING: 420800 CPU: 13656.4, 0.0324749/step Wall: 13656.4, 0.0324749/step, 1.81047 hours remaining, 178.539062 MB of memory in use. ENERGY: 420800 235.0930 689.9825 717.7523 36.8978 -153204.4233 14007.4088 42.8848 0.0000 24439.6026 -113034.8015 300.7794 -137474.4042 -112981.3015 298.1092 217.3489 247.1981 397874.1590 0.5690 0.6727 PRESSURE: 421200 -38.2112 -16.3702 157.874 -13.0216 178.495 -183.929 123.048 -133.181 -63.703 GPRESSURE: 421200 -92.4708 61.1242 276.951 33.5809 267.471 -179.963 -4.42029 -26.6107 11.1814 PRESSAVG: 421200 0.406266 79.7146 17.9474 45.4809 -19.3215 9.71605 19.2023 -7.57022 15.1665 GPRESSAVG: 421200 0.976572 77.4605 17.7511 48.2141 -19.4689 8.70126 18.5208 -6.88331 15.008 TIMING: 421200 CPU: 13669.4, 0.0324537/step Wall: 13669.4, 0.0324537/step, 1.80569 hours remaining, 178.539062 MB of memory in use. ENERGY: 421200 241.5634 686.3291 720.0947 44.5714 -152890.5256 13698.3671 39.1657 0.0000 24418.7531 -113041.6810 300.5228 -137460.4341 -112983.3474 300.0494 25.5271 62.0604 398511.5951 -1.2496 -1.1614 PRESSURE: 421600 -15.8289 280.586 64.6079 239.338 -175.812 -55.3265 30.1676 -106.788 -44.9669 GPRESSURE: 421600 33.0921 217.205 134.882 267.937 -156.294 -147.227 -25.9281 -86.7223 -27.4651 PRESSAVG: 421600 -0.0830576 37.3087 33.9212 17.2028 7.56393 -49.136 -1.03988 -62.5231 -10.472 GPRESSAVG: 421600 0.12888 38.4354 33.3239 16.0835 7.23632 -48.9629 -0.539397 -61.8766 -10.5552 TIMING: 421600 CPU: 13682.4, 0.032474/step Wall: 13682.4, 0.032474/step, 1.80321 hours remaining, 178.539062 MB of memory in use. ENERGY: 421600 218.8797 680.5307 722.8044 40.6985 -152562.0764 13491.7479 47.2080 0.0000 24379.3808 -112980.8264 300.0382 -137360.2073 -112923.3027 300.5784 -78.8691 -50.2222 398524.9813 -0.9971 -1.0633 LDB: ============= START OF LOAD BALANCING ============== 13715.3 LDB: ============== END OF LOAD BALANCING =============== 13715.3 LDB: =============== DONE WITH MIGRATION ================ 13715.3 LDB: ============= START OF LOAD BALANCING ============== 13716.9 LDB: ============== END OF LOAD BALANCING =============== 13716.9 LDB: =============== DONE WITH MIGRATION ================ 13716.9 PRESSURE: 422000 -45.2425 219.039 91.2465 224.676 -85.7236 102.319 91.5134 84.5286 -146.915 GPRESSURE: 422000 -8.92963 277.648 70.4213 189.381 -65.7953 41.0604 138.08 108.135 -100.744 PRESSAVG: 422000 7.76657 48.1428 -10.1023 49.2373 14.6955 18.2855 -43.2634 36.0138 -59.6448 GPRESSAVG: 422000 8.47539 48.0191 -9.44853 47.7426 14.6087 18.1303 -44.8662 36.6369 -60.3275 TIMING: 422000 CPU: 13695.3, 0.0324766/step Wall: 13695.3, 0.0324766/step, 1.79974 hours remaining, 178.539062 MB of memory in use. ENERGY: 422000 232.0920 661.5720 730.0800 37.5200 -152939.4129 13644.7167 43.7097 0.0000 24335.9775 -113253.7450 299.5040 -137589.7225 -113197.8917 299.1246 -92.6270 -58.4898 399130.1257 -12.3942 -12.4145 PRESSURE: 422400 -108.942 -63.0519 -93.5252 -36.6598 113.402 -42.7028 -28.2266 16.4709 -38.9864 GPRESSURE: 422400 -44.1064 -47.5738 -36.8223 -59.0768 124.453 -42.0214 -76.6472 54.3207 -22.7821 PRESSAVG: 422400 15.4706 18.1165 -52.3961 46.2628 -28.2133 -23.9199 -31.7038 -5.51782 23.8714 GPRESSAVG: 422400 14.5386 17.6039 -52.151 47.6315 -28.2282 -23.1215 -31.4241 -5.99342 24.7398 TIMING: 422400 CPU: 13708.3, 0.0324731/step Wall: 13708.3, 0.0324731/step, 1.79595 hours remaining, 178.539062 MB of memory in use. ENERGY: 422400 228.8303 705.1140 725.2486 40.2512 -152681.9397 13619.0391 42.9440 0.0000 24152.3705 -113168.1420 297.2444 -137320.5125 -113115.4288 298.9876 -11.5088 19.1880 399436.9148 3.7096 3.6834 PRESSURE: 422800 -5.67048 -70.3671 122.359 -75.5584 -30.524 -112.607 61.6845 -112.999 -240.172 GPRESSURE: 422800 32.1574 -15.9987 9.99091 -181.624 -16.2167 -127.569 78.2142 -109.765 -187.831 PRESSAVG: 422800 -24.9781 -21.8717 25.7882 -48.5045 39.0621 -18.9607 47.2882 4.55366 6.52419 GPRESSAVG: 422800 -25.0877 -22.1218 25.3261 -48.0743 39.3798 -19.1912 47.5188 3.10798 6.06243 TIMING: 422800 CPU: 13721.3, 0.0324649/step Wall: 13721.3, 0.0324649/step, 1.79188 hours remaining, 178.539062 MB of memory in use. ENERGY: 422800 232.8391 720.7666 729.0656 44.4595 -152608.9105 13670.0841 45.3254 0.0000 24182.4496 -112983.9205 297.6146 -137166.3701 -112923.6279 299.8556 -92.1222 -57.2968 400956.7490 6.8694 6.7849 PRESSURE: 423200 -3.42772 -12.9515 41.1341 8.86973 8.94609 -18.7014 60.4638 5.4533 -28.3053 GPRESSURE: 423200 32.8344 -73.0757 37.9143 44.2229 60.2487 -114.333 41.8297 19.6039 -1.89527 PRESSAVG: 423200 40.205 -6.80164 9.86875 -29.6655 59.1674 3.87071 -14.9609 21.7547 -91.8172 GPRESSAVG: 423200 40.6337 -5.07271 10.2712 -30.7996 59.7804 4.43974 -14.8456 22.2125 -93.3148 TIMING: 423200 CPU: 13734.3, 0.0324533/step Wall: 13734.3, 0.0324533/step, 1.78764 hours remaining, 178.539062 MB of memory in use. ENERGY: 423200 270.3301 706.8366 718.9294 40.3906 -152893.6763 13810.6620 40.5046 0.0000 24407.4992 -112898.5239 300.3843 -137306.0231 -112845.4204 300.0341 -7.5956 30.3959 399201.7943 2.5184 2.3664 PRESSURE: 423600 44.1591 -27.5865 104.144 -62.8744 -323.052 -175.732 143.026 -164.011 175.942 GPRESSURE: 423600 124.422 -115.512 30.5871 -1.72029 -290.672 -159.494 150.124 -109.508 163.401 PRESSAVG: 423600 19.6943 45.4594 -14.942 40.0902 20.234 -15.1068 4.62294 -14.8428 -31.5518 GPRESSAVG: 423600 19.3928 44.2818 -14.995 39.8956 19.5061 -16.3363 4.48808 -13.7572 -30.7928 TIMING: 423600 CPU: 13747.3, 0.0324644/step Wall: 13747.3, 0.0324644/step, 1.78464 hours remaining, 178.539062 MB of memory in use. ENERGY: 423600 243.6953 652.4237 722.7352 38.8640 -152487.0129 13708.2136 43.8759 0.0000 24179.3095 -112897.8957 297.5759 -137077.2052 -112838.7361 299.9874 -34.3171 -0.9498 399918.3645 2.7922 2.7020 LDB: ============= START OF LOAD BALANCING ============== 13780.2 LDB: ============== END OF LOAD BALANCING =============== 13780.2 LDB: =============== DONE WITH MIGRATION ================ 13780.2 LDB: ============= START OF LOAD BALANCING ============== 13781.8 LDB: ============== END OF LOAD BALANCING =============== 13781.8 LDB: =============== DONE WITH MIGRATION ================ 13781.8 PRESSURE: 424000 -48.114 -154.405 -154.816 -244.147 119.159 -117.668 -111.841 15.5814 152.84 GPRESSURE: 424000 33.1798 -144.377 -140.691 -226.619 148.063 -52.5212 -127.901 47.5303 136.651 PRESSAVG: 424000 31.7543 -19.5437 -62.7 -23.1745 -50.4338 -16.2458 -25.7511 24.108 19.2112 GPRESSAVG: 424000 31.1742 -19.6721 -63.5393 -22.0561 -50.4264 -15.3307 -26.1981 23.5829 19.5764 TIMING: 424000 CPU: 13760.3, 0.0324745/step Wall: 13760.3, 0.0324745/step, 1.78159 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 424000 223.0109 693.2319 735.6419 35.6236 -153114.2037 13877.4017 48.5060 0.0000 24398.2768 -113102.5108 300.2708 -137500.7876 -113045.1334 300.5222 74.6285 105.9647 399062.7012 0.1772 0.1081 PRESSURE: 424400 -73.7627 -201.37 -10.1459 -284.568 143.126 36.4059 96.9752 37.5127 -174.707 GPRESSURE: 424400 -41.291 -203.655 -2.98578 -234.356 185.858 101.961 120.195 -43.5921 -139.383 PRESSAVG: 424400 -83.412 17.4045 -31.6581 -5.3856 3.6344 -25.5558 -12.5106 -17.2023 79.3999 GPRESSAVG: 424400 -82.1843 16.9672 -31.3084 -5.58856 3.36121 -24.6672 -10.8857 -18.1888 78.3675 TIMING: 424400 CPU: 13773.3, 0.0324626/step Wall: 13773.3, 0.0324626/step, 1.77733 hours remaining, 178.539062 MB of memory in use. ENERGY: 424400 235.1406 656.8104 732.1935 44.3229 -153222.2445 13942.1086 39.4285 0.0000 24388.7236 -113183.5164 300.1532 -137572.2400 -113125.2643 299.5253 -35.1145 1.7281 399641.0419 -0.1259 -0.1519 PRESSURE: 424800 -106.102 4.71328 -61.6697 49.8849 -166.027 -12.0995 -89.994 -42.3755 -292.161 GPRESSURE: 424800 -117.756 110.203 -87.4053 -53.7098 -140.246 114.82 -76.6563 -105.352 -183.431 PRESSAVG: 424800 -21.6934 -22.3949 -21.7852 -21.4443 22.0376 18.4964 -21.4042 7.89429 11.1986 GPRESSAVG: 424800 -22.5723 -21.7726 -20.7091 -21.3871 22.0867 18.5275 -22.2369 7.72566 11.995 TIMING: 424800 CPU: 13786.2, 0.0324514/step Wall: 13786.2, 0.0324514/step, 1.77311 hours remaining, 178.539062 MB of memory in use. ENERGY: 424800 254.5972 694.4808 711.6401 46.6823 -152981.6970 13636.7923 41.6352 0.0000 24363.8992 -113231.9699 299.8477 -137595.8691 -113171.3432 299.6327 -188.0967 -147.1444 399431.0393 3.8476 3.8365 PRESSURE: 425200 -4.33475 66.9344 129.657 73.5383 -195.49 88.8699 107.882 30.7096 -22.2594 GPRESSURE: 425200 3.62148 -40.7667 85.2492 140.112 -99.5449 86.8372 23.7157 33.7153 -3.55883 PRESSAVG: 425200 25.9241 -14.8457 -7.89905 3.23376 47.2423 35.7891 0.474229 1.80019 -45.4668 GPRESSAVG: 425200 25.9726 -14.6832 -8.53337 2.10745 47.2801 35.1592 -0.177076 2.74737 -45.7861 TIMING: 425200 CPU: 13799.2, 0.0324745/step Wall: 13799.2, 0.0324745/step, 1.77076 hours remaining, 178.539062 MB of memory in use. ENERGY: 425200 237.9623 686.8474 710.8726 38.2555 -152873.6392 13560.4373 44.5779 0.0000 24318.7151 -113275.9711 299.2916 -137594.6861 -113222.5116 299.4608 -74.0282 -33.1607 397983.6785 9.2332 9.1555 PRESSURE: 425600 -27.5778 -159.103 63.3761 -173.833 -62.3657 44.7561 29.9598 -44.1527 87.8269 GPRESSURE: 425600 34.4816 -162.163 134.524 -246.505 -14.107 20.3936 74.8296 -136.765 87.5119 PRESSAVG: 425600 -12.1613 26.276 2.66196 4.25324 37.3156 8.63448 9.34855 29.3402 5.49897 GPRESSAVG: 425600 -12.0702 25.3907 3.10338 5.1567 37.4497 7.90619 10.5487 28.1171 5.34787 TIMING: 425600 CPU: 13812.2, 0.0324794/step Wall: 13812.2, 0.0324794/step, 1.76742 hours remaining, 178.539062 MB of memory in use. ENERGY: 425600 238.3106 694.4747 714.3190 34.2434 -153035.3152 13869.2803 46.5045 0.0000 24180.9889 -113257.1938 297.5966 -137438.1827 -113200.6746 298.2117 -0.7055 35.9622 399167.4798 10.2178 10.2425 LDB: ============= START OF LOAD BALANCING ============== 13845.1 LDB: ============== END OF LOAD BALANCING =============== 13845.1 LDB: =============== DONE WITH MIGRATION ================ 13845.1 LDB: ============= START OF LOAD BALANCING ============== 13846.8 LDB: ============== END OF LOAD BALANCING =============== 13846.8 LDB: =============== DONE WITH MIGRATION ================ 13846.8 PRESSURE: 426000 15.5948 -62.67 70.925 -61.7799 136.42 -40.5517 37.8458 -16.3411 326.957 GPRESSURE: 426000 44.4374 -44.6477 24.5263 -97.5047 193.685 47.6232 70.7754 -27.2849 355.818 PRESSAVG: 426000 -59.7391 66.3427 23.2838 32.0542 65.6617 -22.0159 -2.42895 -20.5122 -16.3907 GPRESSAVG: 426000 -59.441 66.3726 22.9574 31.9779 64.8752 -21.4306 -3.09405 -19.6607 -16.3645 TIMING: 426000 CPU: 13825.2, 0.0324779/step Wall: 13825.2, 0.0324779/step, 1.76373 hours remaining, 178.539062 MB of memory in use. ENERGY: 426000 239.0224 676.4158 720.7404 48.7239 -153169.4128 13906.7981 38.2492 0.0000 24541.5945 -112997.8684 302.0346 -137539.4630 -112938.3359 299.2274 159.6575 197.9801 397959.8242 -3.4894 -3.6435 PRESSURE: 426400 167.271 -36.8968 -114.135 -3.92704 -128.525 -186.226 -156.727 -220.489 -75.707 GPRESSURE: 426400 234.073 61.802 -288.36 -37.7846 -103.166 -136.511 -13.757 -232.529 -49.4815 PRESSAVG: 426400 48.023 -9.37206 5.9953 -24.8006 -45.4144 -4.34903 -15.0332 17.0512 10.5677 GPRESSAVG: 426400 47.4402 -8.57373 6.04112 -25.6503 -45.5307 -3.2127 -15.5055 16.7404 10.8873 TIMING: 426400 CPU: 13838.2, 0.0324785/step Wall: 13838.2, 0.0324785/step, 1.76016 hours remaining, 178.539062 MB of memory in use. ENERGY: 426400 247.2090 704.1643 704.2249 47.1665 -152772.1953 13633.0499 41.4269 0.0000 24287.8529 -113107.1008 298.9118 -137394.9537 -113050.7350 299.8128 -12.3202 27.1420 397923.1671 4.3921 4.2656 PRESSURE: 426800 -45.0229 80.1487 2.57068 76.11 127.234 1.02961 -14.4146 28.53 -86.563 GPRESSURE: 426800 -13.6525 43.424 118.144 -30.4929 156.174 22.5491 -32.4704 -49.2242 -34.9663 PRESSAVG: 426800 44.9038 -39.2599 12.6228 -25.2952 42.9403 -5.07543 29.3006 23.3051 -103.53 GPRESSAVG: 426800 45.0252 -39.9568 12.782 -24.5852 43.9066 -5.77109 29.5129 24.2242 -103.798 TIMING: 426800 CPU: 13851.2, 0.0324613/step Wall: 13851.2, 0.0324613/step, 1.75562 hours remaining, 178.539062 MB of memory in use. ENERGY: 426800 240.5039 715.3488 730.5455 45.6347 -153092.2256 13746.8183 36.1984 0.0000 24394.8582 -113182.3177 300.2287 -137577.1759 -113119.6044 299.4136 -1.4507 35.8518 397584.9695 -5.2287 -4.9553 PRESSURE: 427200 39.4208 -48.2386 34.2583 -64.5102 -0.770662 112.607 -30.7149 50.8083 60.4109 GPRESSURE: 427200 70.4238 -33.1158 102.301 63.4567 43.4386 123.576 54.8169 50.4047 86.1458 PRESSAVG: 427200 -19.0593 38.5545 -15.4038 65.9567 -17.3577 2.56307 -30.0583 -32.6149 10.2159 GPRESSAVG: 427200 -18.2103 39.6859 -15.8598 65.3252 -17.6365 2.53108 -28.2267 -31.9411 9.2362 TIMING: 427200 CPU: 13864.2, 0.0324701/step Wall: 13864.2, 0.0324701/step, 1.75248 hours remaining, 178.539062 MB of memory in use. ENERGY: 427200 218.2738 704.2548 721.0775 41.6569 -153150.7832 13766.0555 45.1090 0.0000 24435.3121 -113219.0435 300.7266 -137654.3556 -113158.3423 299.2804 33.0204 66.6694 397813.5664 -8.7337 -8.8702 PRESSURE: 427600 -67.6176 -145.617 148.645 -149.086 24.566 -168.733 84.1512 -161.065 127.929 GPRESSURE: 427600 9.98299 -120.491 122.019 -117.403 75.3016 -126.813 40.3583 -165.869 103.696 PRESSAVG: 427600 -20.6863 44.9879 43.1509 45.3227 4.0274 33.3191 -7.95093 -22.8921 -1.75426 GPRESSAVG: 427600 -21.0371 43.8417 43.1085 46.1564 3.86286 34.6321 -9.68064 -25.2709 -1.50693 TIMING: 427600 CPU: 13877.2, 0.0324802/step Wall: 13877.2, 0.0324802/step, 1.74942 hours remaining, 178.539062 MB of memory in use. ENERGY: 427600 252.8947 666.6874 711.7069 38.1000 -152980.5810 13800.8794 40.4052 0.0000 24008.2527 -113461.6547 295.4707 -137469.9074 -113405.3324 298.8110 28.2924 62.9935 398569.6865 -6.1377 -6.2270 LDB: ============= START OF LOAD BALANCING ============== 13910.1 LDB: ============== END OF LOAD BALANCING =============== 13910.1 LDB: =============== DONE WITH MIGRATION ================ 13910.1 LDB: ============= START OF LOAD BALANCING ============== 13911.7 LDB: ============== END OF LOAD BALANCING =============== 13911.7 LDB: =============== DONE WITH MIGRATION ================ 13911.7 PRESSURE: 428000 -89.8424 30.1541 -108.663 63.2845 -71.1366 65.4582 -128.516 22.1081 120.442 GPRESSURE: 428000 -32.8297 -1.71786 -102.12 191.115 16.894 85.2044 -188.624 54.5164 79.7871 PRESSAVG: 428000 -24.0703 3.67738 17.3952 -3.88497 -2.7082 17.9519 5.10195 27.3728 -29.7671 GPRESSAVG: 428000 -24.3693 4.06271 18.6847 -4.56867 -3.34809 17.4252 5.80679 28.0195 -29.2298 TIMING: 428000 CPU: 13890.2, 0.0324733/step Wall: 13890.2, 0.0324733/step, 1.74544 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 428000 237.4196 669.3259 722.0522 36.9553 -152938.0074 13738.9320 35.2811 0.0000 24090.5128 -113407.5284 296.4831 -137498.0412 -113350.0881 298.4877 -13.5124 21.2838 398814.5838 -18.8485 -18.9824 PRESSURE: 428400 -286.957 -54.0803 43.3861 -78.5897 38.7537 -319.1 143.241 -261.855 -80.1288 GPRESSURE: 428400 -338.355 26.1031 9.1093 -45.8042 7.96571 -307.755 88.1653 -329.986 99.1394 PRESSAVG: 428400 -21.746 -61.7082 -44.581 -97.9728 5.70001 -15.7363 -70.0067 11.1292 22.813 GPRESSAVG: 428400 -22.2368 -62.5853 -44.5767 -96.8888 6.09814 -15.4951 -71.6002 10.0491 22.9219 TIMING: 428400 CPU: 13903.2, 0.0324782/step Wall: 13903.2, 0.0324782/step, 1.7421 hours remaining, 178.539062 MB of memory in use. ENERGY: 428400 230.6421 677.9733 719.7036 43.2923 -152953.4390 13595.2789 39.9164 0.0000 24494.2245 -113152.4080 301.4516 -137646.6325 -113092.3956 299.2162 -109.4440 -77.0832 398346.8510 2.2557 2.2611 PRESSURE: 428800 109.546 -36.9651 98.4805 -77.5397 39.8124 -106.653 107.985 -27.2664 -82.1179 GPRESSURE: 428800 117.146 -57.3097 79.3199 -49.8784 120.071 -214.483 131.507 72.8376 -76.8287 PRESSAVG: 428800 -22.2937 30.1712 -15.8703 11.6417 1.39528 -28.0472 -27.9935 -14.1596 14.1744 GPRESSAVG: 428800 -22.0466 31.1041 -16.4507 11.5658 1.31468 -30.5312 -27.0449 -11.7082 14.0314 TIMING: 428800 CPU: 13916.2, 0.0324877/step Wall: 13916.2, 0.0324877/step, 1.739 hours remaining, 178.539062 MB of memory in use. ENERGY: 428800 247.0141 698.1340 722.6797 42.4609 -152721.1700 13765.3657 46.9098 0.0000 24205.6807 -112992.9252 297.9005 -137198.6059 -112933.9242 299.7944 22.4136 53.4629 399684.0813 -2.2413 -2.2335 PRESSURE: 429200 145.156 -165.085 -60.8685 -189.343 -56.2069 -40.3242 -19.1309 -22.5199 -0.38283 GPRESSURE: 429200 115.714 -145.978 -112.939 -148.754 45.9399 -44.5924 25.9237 -22.1732 25.3698 PRESSAVG: 429200 -49.3056 47.1612 -4.98862 28.7177 41.5985 55.6093 -35.4862 26.9823 68.0217 GPRESSAVG: 429200 -49.4012 46.6297 -4.22352 28.3228 41.0645 57.1436 -34.2241 25.2983 68.5529 TIMING: 429200 CPU: 13929.1, 0.0324725/step Wall: 13929.1, 0.0324725/step, 1.73457 hours remaining, 178.539062 MB of memory in use. ENERGY: 429200 232.6735 684.3075 721.2997 43.2327 -152781.9234 13705.8076 42.5675 0.0000 24397.9359 -112954.0990 300.2666 -137352.0349 -112903.0623 299.7164 29.5222 62.3411 398146.5266 20.1049 20.0721 PRESSURE: 429600 -153.828 9.63816 -3.23981 -15.835 -167.329 102.344 13.9705 140.99 -98.0619 GPRESSURE: 429600 -77.7196 -25.7034 -13.0314 9.73841 -121.407 69.1311 -25.2179 126.21 -114.773 PRESSAVG: 429600 -35.4341 33.3155 -14.8574 23.6042 -23.8624 11.2116 9.867 -7.06329 27.0944 GPRESSAVG: 429600 -35.188 33.0407 -15.4448 24.0747 -23.472 11.5012 9.46183 -5.91889 26.4869 TIMING: 429600 CPU: 13942.1, 0.0324724/step Wall: 13942.1, 0.0324724/step, 1.73096 hours remaining, 178.539062 MB of memory in use. ENERGY: 429600 233.2526 686.3627 696.7862 38.2246 -152727.1385 13645.7107 38.8900 0.0000 24295.2910 -113092.6208 299.0033 -137387.9118 -113035.8614 300.0995 -139.7395 -104.6334 400459.2452 -10.7340 -10.7244 LDB: ============= START OF LOAD BALANCING ============== 13975.1 LDB: ============== END OF LOAD BALANCING =============== 13975.1 LDB: =============== DONE WITH MIGRATION ================ 13975.1 LDB: ============= START OF LOAD BALANCING ============== 13976.7 LDB: ============== END OF LOAD BALANCING =============== 13976.7 LDB: =============== DONE WITH MIGRATION ================ 13976.7 PRESSURE: 430000 -237.844 -177.634 43.6941 -144.941 -236.446 28.0747 108.831 60.398 -96.9681 GPRESSURE: 430000 -175.448 -197.991 -52.6037 -151.052 -206.567 65.1312 143.998 106.265 -75.2369 PRESSAVG: 430000 -11.191 -45.0846 -65.8137 -49.2796 -7.60967 -19.8638 -43.163 -2.75831 47.5848 GPRESSAVG: 430000 -10.5282 -46.1274 -65.6294 -49.0328 -8.46196 -21.001 -43.0406 -2.83609 47.7206 TIMING: 430000 CPU: 13955.1, 0.0325116/step Wall: 13955.1, 0.0325116/step, 1.72944 hours remaining, 178.539062 MB of memory in use. ENERGY: 430000 231.6744 642.6922 716.9899 38.3729 -152688.5654 13479.6662 40.5619 0.0000 24344.0367 -113194.5712 299.6032 -137538.6079 -113136.0793 299.9582 -190.4191 -152.4174 398788.8536 9.5947 9.5768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 430400 -325.919 75.213 -52.5147 11.5833 -260.968 -23.0242 -55.3537 -12.4999 -240.985 GPRESSURE: 430400 -225.728 134.351 20.8214 -90.842 -271.39 -21.3399 -72.25 79.8275 -239.662 PRESSAVG: 430400 2.62309 -5.67676 -31.3491 -35.5179 13.0234 -25.1142 -2.14397 -10.2214 -20.7679 GPRESSAVG: 430400 1.68541 -4.02583 -31.04 -36.7774 13.6993 -24.2732 -1.55168 -9.49748 -20.3991 TIMING: 430400 CPU: 13968.2, 0.0326667/step Wall: 13968.2, 0.0326667/step, 1.73406 hours remaining, 178.539062 MB of memory in use. ENERGY: 430400 237.1982 699.3483 719.0183 46.0653 -152526.4962 13459.2727 42.6880 0.0000 24395.4334 -112927.4719 300.2358 -137322.9053 -112867.0319 300.5015 -275.9571 -245.5933 398664.1875 -1.7071 -1.6715 PRESSURE: 430800 -195.528 14.634 16.613 63.4934 145.257 -84.6887 6.67771 -120.817 131.907 GPRESSURE: 430800 -146.709 19.461 8.10415 52.2643 193.816 -42.6423 15.8915 -64.2613 143.304 PRESSAVG: 430800 3.21658 21.1237 9.51763 15.5609 9.60205 15.3557 28.2526 27.8834 -51.2821 GPRESSAVG: 430800 3.66121 20.5094 8.88272 16.1543 9.37057 15.017 27.7635 26.9421 -51.6505 TIMING: 430800 CPU: 13981.2, 0.0324634/step Wall: 13981.2, 0.0324634/step, 1.71966 hours remaining, 178.539062 MB of memory in use. ENERGY: 430800 244.1021 635.5050 726.0428 49.0781 -152850.3467 13716.1013 38.8346 0.0000 24449.3612 -112991.3217 300.8995 -137440.6829 -112933.7367 300.8240 27.2120 63.4702 397925.3443 -12.8212 -12.8729 PRESSURE: 431200 14.6086 -149.774 -27.5398 -132.183 -153.909 -28.5198 -47.2176 -0.400513 88.1234 GPRESSURE: 431200 39.96 -100.304 10.9022 -165.574 -89.0248 -25.4763 -65.2935 -25.8842 112.267 PRESSAVG: 431200 18.5697 -21.4574 36.8163 -40.0223 9.92563 -13.4082 16.4347 -37.604 -17.9607 GPRESSAVG: 431200 18.6205 -20.3894 37.3125 -40.8313 9.31062 -13.7004 16.4826 -37.8202 -17.0725 TIMING: 431200 CPU: 13994.2, 0.0324837/step Wall: 13994.2, 0.0324837/step, 1.71713 hours remaining, 178.539062 MB of memory in use. ENERGY: 431200 258.8295 681.2816 717.6519 45.2359 -152816.5080 13593.2624 40.3136 0.0000 24416.3225 -113063.6108 300.4929 -137479.9332 -113006.0500 301.0942 -17.0590 21.0673 398173.1868 3.5115 3.6195 PRESSURE: 431600 -262.044 -68.6334 -18.0187 -77.9618 36.4642 64.328 0.0807797 56.6416 -144.005 GPRESSURE: 431600 -200.923 -62.2899 -36.7483 -1.01969 61.6404 101.142 -16.5145 16.3477 -117.62 PRESSAVG: 431600 -14.0272 -24.2491 -7.02683 -15.3519 9.47928 28.8948 20.4578 45.2556 1.83659 GPRESSAVG: 431600 -13.7441 -24.6213 -8.92201 -14.692 10.1296 29.7156 20.363 45.1242 0.769168 TIMING: 431600 CPU: 14007.2, 0.0324597/step Wall: 14007.2, 0.0324597/step, 1.71225 hours remaining, 178.539062 MB of memory in use. ENERGY: 431600 222.0410 673.2273 726.3738 40.5689 -152928.5411 13763.2611 41.3176 0.0000 24381.5866 -113080.1648 300.0654 -137461.7514 -113022.2738 299.1090 -123.1950 -85.6340 399251.5746 -0.9038 -0.9484 LDB: ============= START OF LOAD BALANCING ============== 14040.1 LDB: ============== END OF LOAD BALANCING =============== 14040.1 LDB: =============== DONE WITH MIGRATION ================ 14040.1 LDB: ============= START OF LOAD BALANCING ============== 14041.7 LDB: ============== END OF LOAD BALANCING =============== 14041.7 LDB: =============== DONE WITH MIGRATION ================ 14041.7 PRESSURE: 432000 1.60003 228.94 55.0962 247.271 -128.288 69.3424 75.5079 36.9235 53.8677 GPRESSURE: 432000 84.1488 217.589 56.9819 169.553 -102.359 52.7539 11.8076 91.7825 38.5024 PRESSAVG: 432000 4.39556 -3.02907 -85.2542 -12.9795 -21.5376 29.7168 -68.0191 18.541 39.0891 GPRESSAVG: 432000 4.08225 -3.58455 -83.9174 -12.9323 -21.0204 28.967 -68.4855 19.6331 39.4338 TIMING: 432000 CPU: 14020.2, 0.0324815/step Wall: 14020.2, 0.0324815/step, 1.70979 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432000 221.9003 673.0315 719.4855 38.2034 -152866.0321 13588.6296 39.1980 0.0000 24625.0056 -112960.5783 303.0611 -137585.5840 -112899.9887 299.7811 -24.2733 6.7640 399467.8034 7.3157 7.4985 PRESSURE: 432400 -308.512 -97.7327 -193.839 -85.2408 -158.482 -9.12671 -110.041 -11.582 -224.426 GPRESSURE: 432400 -321.298 -11.7563 -27.0166 -213.083 -133.465 8.77343 -130.266 3.05016 -136.149 PRESSAVG: 432400 -54.6449 24.9033 19.4555 32.9434 35.9259 -25.8022 26.045 7.81987 25.0973 GPRESSAVG: 432400 -55.4338 23.9302 20.0119 32.1668 35.9359 -25.1827 26.1831 7.34625 25.4184 TIMING: 432400 CPU: 14033.1, 0.0324777/step Wall: 14033.1, 0.0324777/step, 1.70598 hours remaining, 178.539062 MB of memory in use. ENERGY: 432400 243.3668 664.4650 718.3671 39.3155 -153022.5667 13636.8796 45.9137 0.0000 24455.6878 -113218.5713 300.9773 -137674.2591 -113160.1374 299.8203 -230.4734 -196.9708 399455.5080 2.1261 1.9735 PRESSURE: 432800 115.856 -21.9621 -143.535 3.54517 -241.185 -27.0206 -117.629 -44.4719 223.644 GPRESSURE: 432800 89.8594 -95.1205 -217.323 36.3619 -133.697 -12.7824 -38.1806 -65.3126 241.698 PRESSAVG: 432800 19.8922 24.5648 -26.4989 54.439 -48.4044 37.4447 8.93273 5.53981 14.811 GPRESSAVG: 432800 20.1171 25.3595 -28.1488 54.7195 -48.245 36.9473 9.78369 5.16191 14.6567 TIMING: 432800 CPU: 14046.1, 0.0324554/step Wall: 14046.1, 0.0324554/step, 1.7012 hours remaining, 178.539062 MB of memory in use. ENERGY: 432800 227.6822 674.7333 716.9942 41.1046 -153060.1858 13822.7543 42.6436 0.0000 24374.0612 -113160.2122 299.9727 -137534.2734 -113095.0150 299.4967 32.7717 65.9533 398129.3035 -4.5671 -4.4904 PRESSURE: 433200 -68.1797 12.452 118.109 57.2619 -64.663 131.243 39.2936 113.858 -310.45 GPRESSURE: 433200 -76.1452 44.3259 135.342 3.84711 19.8189 207.274 36.9961 93.7622 -296.003 PRESSAVG: 433200 1.90693 -52.647 -32.1859 -38.6477 3.38238 20.41 -15.1024 16.8802 55.147 GPRESSAVG: 433200 1.80045 -52.2347 -30.2657 -39.6706 3.4617 21.1496 -15.6262 16.9296 54.8444 TIMING: 433200 CPU: 14059.1, 0.032448/step Wall: 14059.1, 0.032448/step, 1.69721 hours remaining, 178.539062 MB of memory in use. ENERGY: 433200 202.4148 678.5012 719.9204 54.2342 -152832.0418 13545.0611 39.0629 0.0000 24437.6851 -113155.1622 300.7558 -137592.8473 -113099.5921 299.4436 -147.7642 -117.4430 398416.6820 20.1454 20.0355 PRESSURE: 433600 -2.72779 -6.58735 -6.96686 67.8504 -170.287 62.4001 24.3218 96.7527 46.1381 GPRESSURE: 433600 -45.0265 28.6803 -63.1415 -0.867371 -77.5703 86.6219 8.32452 116.617 100.577 PRESSAVG: 433600 25.1311 -16.0352 8.11172 13.2984 -19.8733 56.5774 9.69191 43.1532 -16.9537 GPRESSAVG: 433600 24.6259 -16.5449 6.27117 13.3509 -19.2141 56.0315 9.74245 42.7573 -16.8515 TIMING: 433600 CPU: 14072.1, 0.0324742/step Wall: 14072.1, 0.0324742/step, 1.69497 hours remaining, 178.539062 MB of memory in use. ENERGY: 433600 234.3844 669.2245 711.9628 33.1704 -152940.1224 13711.2262 43.3229 0.0000 24245.4618 -113291.3694 298.3901 -137536.8312 -113233.8667 299.3777 -42.2924 -7.3401 397897.8760 -3.8987 -3.8132 LDB: ============= START OF LOAD BALANCING ============== 14105 LDB: ============== END OF LOAD BALANCING =============== 14105 LDB: =============== DONE WITH MIGRATION ================ 14105 LDB: ============= START OF LOAD BALANCING ============== 14106.6 LDB: ============== END OF LOAD BALANCING =============== 14106.6 LDB: =============== DONE WITH MIGRATION ================ 14106.6 PRESSURE: 434000 218.621 33.767 52.9585 4.27157 -216.327 -66.9794 59.7822 9.65217 13.1004 GPRESSURE: 434000 284.198 144.464 82.157 17.7375 -209.555 -67.2834 -3.06738 4.24762 45.8882 PRESSAVG: 434000 -18.2811 -48.733 -32.1728 -40.1805 7.92323 39.2088 -52.6427 38.2292 -10.394 GPRESSAVG: 434000 -18.0548 -49.0011 -31.6461 -40.3719 7.35905 39.918 -53.3007 38.4694 -10.6976 TIMING: 434000 CPU: 14085.1, 0.0324711/step Wall: 14085.1, 0.0324711/step, 1.69121 hours remaining, 178.539062 MB of memory in use. ENERGY: 434000 247.5092 669.3524 707.1948 31.2050 -153060.1759 13771.5435 40.5971 0.0000 24292.6447 -113300.1292 298.9707 -137592.7738 -113244.3276 299.2623 5.1313 40.1769 397900.6613 -6.9173 -7.1311 PRESSURE: 434400 -77.6442 91.9264 -11.0822 64.8633 440.472 -87.3975 -87.1805 -103.569 -143.479 GPRESSURE: 434400 -33.5582 109.159 1.54648 84.9303 431.215 -103.219 -102.56 -23.7332 -64.2058 PRESSAVG: 434400 -56.6787 8.35516 2.99424 17.0814 54.2917 -15.0923 -7.7626 -44.4822 11.4406 GPRESSAVG: 434400 -56.6499 7.41493 2.87463 17.642 54.2675 -16.6812 -7.97421 -43.6102 11.302 TIMING: 434400 CPU: 14098.1, 0.0324547/step Wall: 14098.1, 0.0324547/step, 1.68674 hours remaining, 178.539062 MB of memory in use. ENERGY: 434400 270.5994 705.0557 705.1809 41.7643 -153286.5977 14026.8523 50.0134 0.0000 24178.8846 -113308.2472 297.5707 -137487.1317 -113259.8134 298.5913 73.1161 111.1503 398272.9044 3.0179 2.9732 PRESSURE: 434800 -282.638 -79.3962 -221.292 1.44464 -159.376 7.34735 -185.234 -39.4226 -33.7082 GPRESSURE: 434800 -210.997 -46.4999 -193.305 -94.8427 -151.852 -55.3273 -72.4819 7.08963 -17.7059 PRESSAVG: 434800 21.4929 -26.4326 26.9817 4.28136 13.0268 -7.65228 32.1006 -6.11423 -29.0699 GPRESSAVG: 434800 21.7694 -25.1128 28.3997 3.51828 12.2037 -7.48902 33.2973 -7.09757 -28.6647 TIMING: 434800 CPU: 14111.1, 0.0324681/step Wall: 14111.1, 0.0324681/step, 1.68383 hours remaining, 178.539062 MB of memory in use. ENERGY: 434800 232.6021 692.7184 712.5936 40.3381 -152799.6341 13563.1436 48.6091 0.0000 24263.9959 -113245.6333 298.6182 -137509.6292 -113187.9803 298.3339 -158.5743 -126.8516 399827.3808 1.8166 1.7695 PRESSURE: 435200 -85.7013 -110.1 -197.452 -41.0579 -52.246 134.609 -195.641 87.7085 -468.437 GPRESSURE: 435200 -65.1543 -53.2754 -198.189 -52.3758 4.72329 223.231 -247.604 83.8529 -423.709 PRESSAVG: 435200 -11.9101 -15.7885 -59.7921 -4.87315 8.42737 0.92074 -55.325 -3.94392 10.6281 GPRESSAVG: 435200 -12.1749 -15.9032 -60.8504 -5.08914 9.0679 1.94945 -56.1293 -4.39669 9.93877 TIMING: 435200 CPU: 14124, 0.032464/step Wall: 14124, 0.032464/step, 1.68001 hours remaining, 178.539062 MB of memory in use. ENERGY: 435200 244.0767 682.1143 738.0507 36.3310 -152988.7071 13680.3417 50.0620 0.0000 24243.3500 -113314.3806 298.3641 -137557.7306 -113255.5447 298.8276 -202.1280 -161.3799 399000.2067 2.3818 2.2773 PRESSURE: 435600 -145.026 79.637 8.04577 108.628 26.2646 22.0482 35.6088 35.2407 81.0879 GPRESSURE: 435600 -44.0662 137.865 -19.3375 51.0377 45.4057 90.6028 9.23148 8.98058 61.0904 PRESSAVG: 435600 18.0365 -15.0299 -6.75871 -20.1656 -20.6329 -2.01909 -11.8833 35.5673 -6.32803 GPRESSAVG: 435600 17.6138 -15.3574 -6.19521 -20.0542 -21.1314 -2.4213 -11.7006 36.5397 -5.80539 TIMING: 435600 CPU: 14137, 0.0324745/step Wall: 14137, 0.0324745/step, 1.67695 hours remaining, 178.539062 MB of memory in use. ENERGY: 435600 221.4960 686.3876 733.4192 51.8779 -153097.8710 13814.9248 42.2589 0.0000 24265.7575 -113281.7491 298.6398 -137547.5066 -113222.7732 298.9725 -12.5580 20.8100 398993.8304 -2.9748 -3.1077 LDB: ============= START OF LOAD BALANCING ============== 14169.9 LDB: ============== END OF LOAD BALANCING =============== 14169.9 LDB: =============== DONE WITH MIGRATION ================ 14169.9 LDB: ============= START OF LOAD BALANCING ============== 14171.6 LDB: ============== END OF LOAD BALANCING =============== 14171.6 LDB: =============== DONE WITH MIGRATION ================ 14171.6 PRESSURE: 436000 -193.289 -72.1483 54.245 -142.644 -358.139 -64.1637 13.6042 -70.9385 51.6221 GPRESSURE: 436000 -212.717 -69.0682 39.6744 -216.592 -328.851 -97.7723 47.3916 -45.1197 148.848 PRESSAVG: 436000 19.2027 -40.2825 -50.1997 -56.2508 -76.8188 42.8847 -29.4261 57.3307 37.791 GPRESSAVG: 436000 19.3496 -40.8187 -51.0335 -55.9336 -77.1098 42.7857 -28.5859 56.8762 37.7591 TIMING: 436000 CPU: 14150, 0.0324753/step Wall: 14150, 0.0324753/step, 1.67338 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436000 236.7712 651.4374 716.6976 35.8961 -152582.1831 13363.7888 39.1914 0.0000 24239.5285 -113298.8720 298.3170 -137538.4005 -113244.9167 298.7980 -166.6018 -130.9067 396666.2306 -6.6084 -6.6671 PRESSURE: 436400 191.16 -141.477 -131.17 -121.092 182.233 -242.972 -103.824 -142.173 -34.7849 GPRESSURE: 436400 203.557 -101.188 -96.1483 -168.737 207.038 -197.645 -122.918 -111.905 21.8745 PRESSAVG: 436400 5.3631 -30.8757 45.9833 -10.0519 5.08705 12.4925 30.8819 6.23108 14.6233 GPRESSAVG: 436400 4.95584 -31.0449 45.349 -9.65917 5.70261 12.2351 30.8822 6.82652 14.2137 TIMING: 436400 CPU: 14163, 0.0324709/step Wall: 14163, 0.0324709/step, 1.66955 hours remaining, 178.539062 MB of memory in use. ENERGY: 436400 207.3521 640.1136 717.9531 33.3682 -153449.2685 13927.8560 43.9877 0.0000 24439.3143 -113439.3234 300.7758 -137878.6377 -113377.1709 298.1643 112.8695 144.1566 397617.1304 8.3578 8.2907 PRESSURE: 436800 -54.1067 -63.9791 -148.608 -50.8786 104.437 -2.15987 -79.3108 24.4185 20.4448 GPRESSURE: 436800 5.05374 -0.0860296 -201.946 -103.962 151.274 8.75341 -49.1844 -20.7405 -0.76891 PRESSAVG: 436800 17.2258 -15.3909 -48.7661 -31.9252 -21.1657 -37.2999 -47.5907 -20.8915 7.97907 GPRESSAVG: 436800 17.3903 -14.9931 -46.8718 -31.9393 -22.1408 -38.1315 -48.9624 -20.8357 8.55159 TIMING: 436800 CPU: 14176, 0.032459/step Wall: 14176, 0.032459/step, 1.66533 hours remaining, 178.539062 MB of memory in use. ENERGY: 436800 241.0242 658.8566 712.5569 40.8590 -152930.0406 13731.7143 43.2767 0.0000 24223.2010 -113278.5519 298.1161 -137501.7530 -113221.6941 298.5530 23.5916 51.8529 398282.3707 1.3464 1.2670 PRESSURE: 437200 204.069 153.379 -68.8076 205.46 -202.484 -53.9181 -51.6441 -110.917 196.85 GPRESSURE: 437200 240.182 58.6009 11.5989 214.251 -206.45 -115.402 -141.98 -146.185 255.896 PRESSAVG: 437200 8.10953 -61.9549 -3.07368 -37.2982 -49.8523 -4.90362 -8.8289 -47.6969 29.7018 GPRESSAVG: 437200 7.96905 -61.479 -5.13245 -37.3996 -49.3526 -4.4181 -7.55057 -48.0619 29.2957 TIMING: 437200 CPU: 14189, 0.0324581/step Wall: 14189, 0.0324581/step, 1.66167 hours remaining, 178.539062 MB of memory in use. ENERGY: 437200 243.5612 689.9359 709.2902 44.6403 -153131.1136 13893.2348 47.9824 0.0000 24087.7969 -113414.6718 296.4497 -137502.4687 -113364.8719 298.7408 66.1452 96.5426 398784.8073 -4.0136 -4.0293 PRESSURE: 437600 2.63911 89.8597 -11.497 74.4645 29.1785 -42.4562 -97.861 -3.29922 89.172 GPRESSURE: 437600 17.8694 102.489 -33.1964 -33.7338 74.5961 -24.6063 -136.715 -10.9852 120.81 PRESSAVG: 437600 68.0407 7.49949 35.7009 2.13912 -22.6189 23.7596 7.96574 16.7545 -40.8858 GPRESSAVG: 437600 67.7246 8.1202 36.7112 0.738326 -23.14 24.1071 6.08067 16.5203 -40.3808 TIMING: 437600 CPU: 14202, 0.032472/step Wall: 14202, 0.032472/step, 1.65878 hours remaining, 178.539062 MB of memory in use. ENERGY: 437600 225.1053 671.5197 723.8966 36.8628 -153270.7352 13889.0972 47.5256 0.0000 24266.7179 -113410.0101 298.6517 -137676.7280 -113349.9479 298.6289 40.3299 71.0918 397703.7731 1.5120 1.4013 LDB: ============= START OF LOAD BALANCING ============== 14234.9 LDB: ============== END OF LOAD BALANCING =============== 14234.9 LDB: =============== DONE WITH MIGRATION ================ 14234.9 LDB: ============= START OF LOAD BALANCING ============== 14236.5 LDB: ============== END OF LOAD BALANCING =============== 14236.5 LDB: =============== DONE WITH MIGRATION ================ 14236.5 PRESSURE: 438000 -176.038 -34.2791 -127.168 -12.8861 213.541 141.777 -69.5308 118.628 -173.878 GPRESSURE: 438000 -179.466 -86.998 -126.133 76.8624 219.883 129.934 4.21155 101.376 -77.6719 PRESSAVG: 438000 -63.998 43.0639 -33.4784 65.25 60.8891 56.5805 -15.4771 37.1117 25.9221 GPRESSAVG: 438000 -62.9984 42.2468 -32.9207 66.3555 61.2703 57.5007 -14.4778 36.8381 25.0048 TIMING: 438000 CPU: 14215, 0.0324658/step Wall: 14215, 0.0324658/step, 1.65485 hours remaining, 178.539062 MB of memory in use. ENERGY: 438000 222.6298 690.4122 721.9596 40.5198 -152866.5737 13683.6789 47.6965 0.0000 24306.7566 -113152.9205 299.1444 -137459.6771 -113100.4435 299.2838 -45.4584 -12.4184 398276.7874 7.6044 7.7589 PRESSURE: 438400 -48.5207 36.2707 68.4524 21.5289 157.789 84.7136 41.8555 121.277 300.935 GPRESSURE: 438400 18.8227 -28.1791 -1.92086 -1.67064 196.149 59.828 56.1481 97.129 291.416 PRESSAVG: 438400 0.866176 55.5637 -26.5259 22.0413 -13.2001 38.7861 -2.98331 47.946 -14.5095 GPRESSAVG: 438400 1.28867 56.2047 -27.7136 22.0183 -13.6472 37.6507 -3.26965 48.7013 -14.2853 TIMING: 438400 CPU: 14227.9, 0.0324714/step Wall: 14227.9, 0.0324714/step, 1.65153 hours remaining, 178.539062 MB of memory in use. ENERGY: 438400 233.0608 658.9123 720.6685 46.8432 -153283.4418 13979.8516 50.8799 0.0000 24414.9024 -113178.3231 300.4754 -137593.2255 -113119.0127 299.8704 136.7343 168.7957 398372.1376 -8.9478 -8.8813 PRESSURE: 438800 -275.455 -285.972 144.492 -220.415 -256.464 36.9702 149.924 38.9402 -10.6694 GPRESSURE: 438800 -258.638 -255.457 112.485 -180.911 -146.949 140.435 148.918 -35.355 -22.6341 PRESSAVG: 438800 33.7903 -27.1561 -8.63835 2.90928 30.7035 -14.6166 -33.0905 -35.0354 -59.5326 GPRESSAVG: 438800 33.1289 -27.2568 -8.916 2.8814 31.4209 -15.6469 -32.3796 -34.6384 -59.3419 TIMING: 438800 CPU: 14240.9, 0.0324652/step Wall: 14240.9, 0.0324652/step, 1.64761 hours remaining, 178.539062 MB of memory in use. ENERGY: 438800 224.3526 678.4666 722.5211 35.2240 -152517.7688 13452.8106 43.0356 0.0000 24157.8059 -113203.5525 297.3113 -137361.3584 -113148.3553 299.6802 -180.8629 -142.7404 399014.7729 1.6537 1.7360 PRESSURE: 439200 -300.551 -48.1686 -91.6487 18.7844 97.4548 35.824 -72.0356 64.2995 158.381 GPRESSURE: 439200 -240.845 -72.1913 -78.2369 49.6927 105.599 32.0811 -54.3028 87.3221 211.169 PRESSAVG: 439200 -87.1884 38.376 -10.5605 57.355 54.3813 10.205 19.6887 0.240569 36.8233 GPRESSAVG: 439200 -87.6544 38.975 -10.8955 57.1796 54.1949 11.0927 19.6411 -0.497394 37.44 TIMING: 439200 CPU: 14253.9, 0.032475/step Wall: 14253.9, 0.032475/step, 1.6445 hours remaining, 178.539062 MB of memory in use. ENERGY: 439200 225.7007 672.3146 725.5858 39.4961 -152739.4722 13681.5354 46.8981 0.0000 24133.2072 -113214.7344 297.0085 -137347.9416 -113159.8463 298.8031 -14.9050 25.3077 399486.8245 1.3387 1.3268 PRESSURE: 439600 -232.517 74.3656 152.92 110.261 -53.6692 68.7286 120.211 72.5298 13.6794 GPRESSURE: 439600 -148.731 153.387 116.596 78.5298 -42.1654 125.207 94.7932 32.4689 27.8124 PRESSAVG: 439600 -19.5527 -39.205 28.5469 -23.4981 24.6179 20.6066 46.7286 31.0879 13.1494 GPRESSAVG: 439600 -19.0426 -39.7862 30.635 -23.6152 24.677 20.046 45.6545 31.1932 12.6761 TIMING: 439600 CPU: 14266.9, 0.0324609/step Wall: 14266.9, 0.0324609/step, 1.64018 hours remaining, 178.539062 MB of memory in use. ENERGY: 439600 227.7833 689.4306 730.0513 42.1952 -152674.1115 13582.8123 41.1482 0.0000 24421.1155 -112939.5752 300.5518 -137360.6906 -112882.2036 300.0220 -90.8356 -54.3615 398318.7198 6.0715 6.1035 LDB: ============= START OF LOAD BALANCING ============== 14299.8 LDB: ============== END OF LOAD BALANCING =============== 14299.8 LDB: =============== DONE WITH MIGRATION ================ 14299.8 LDB: ============= START OF LOAD BALANCING ============== 14301.4 LDB: ============== END OF LOAD BALANCING =============== 14301.4 LDB: =============== DONE WITH MIGRATION ================ 14301.4 PRESSURE: 440000 173.908 5.79199 -165.4 73.8532 -86.6205 -106.547 -163.215 -148.995 -529.551 GPRESSURE: 440000 165.004 44.6188 -62.9192 91.9991 -67.0412 -28.5696 -191.524 -257.341 -455.294 PRESSAVG: 440000 -16.5681 18.6513 45.6253 0.834021 42.3125 -47.1196 51.4694 -39.1366 0.457039 GPRESSAVG: 440000 -16.8048 18.3372 45.0453 0.667667 41.8408 -47.0582 52.0483 -38.3914 0.873932 TIMING: 440000 CPU: 14279.9, 0.0324889/step Wall: 14279.9, 0.0324889/step, 1.63798 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 230.1924 710.1603 733.2128 40.9131 -152776.3695 13482.3345 42.9070 0.0000 24380.6109 -113156.0384 300.0534 -137536.6493 -113104.9010 300.2472 -147.4214 -119.1102 399201.2668 8.7338 8.6366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 440400 -33.5461 -78.7964 117.594 -81.3819 372.334 -162.217 155.686 -135.284 -186.608 GPRESSURE: 440400 41.8555 -68.2003 69.3542 -122.358 382.316 -132.132 221.63 -176.707 -165.402 PRESSAVG: 440400 16.4243 -2.98071 13.838 5.36112 -10.4043 25.29 16.7972 37.6374 16.7813 GPRESSAVG: 440400 15.7312 -2.83352 14.1662 5.09996 -10.0114 25.8323 17.1803 36.3893 16.8107 TIMING: 440400 CPU: 14293.2, 0.0331909/step Wall: 14293.2, 0.0331909/step, 1.66968 hours remaining, 178.539062 MB of memory in use. ENERGY: 440400 245.3780 684.6639 731.3184 34.8872 -153322.7608 13985.4505 48.8372 0.0000 24375.5581 -113216.6676 299.9912 -137592.2256 -113156.5171 299.5483 50.7267 86.2566 399662.0439 7.6005 7.5102 PRESSURE: 440800 -105.322 14.3907 -111.423 -8.66781 -277.794 284.855 -104.93 242.35 -182.336 GPRESSURE: 440800 -92.9198 -32.8162 -78.7866 -35.2579 -197.821 253.46 -76.5602 244.16 -175.039 PRESSAVG: 440800 -57.289 10.8098 1.77393 -21.0709 26.7904 26.4692 2.641 9.86313 -29.5903 GPRESSAVG: 440800 -56.953 10.4304 0.576272 -21.6481 26.8943 25.4517 1.99317 11.0298 -30.238 TIMING: 440800 CPU: 14306.2, 0.0324611/step Wall: 14306.2, 0.0324611/step, 1.62937 hours remaining, 178.539062 MB of memory in use. ENERGY: 440800 232.2650 661.3217 708.7295 38.7078 -152894.5996 13686.8363 36.4444 0.0000 24178.6797 -113351.6151 297.5682 -137530.2948 -113284.8615 298.7137 -188.4841 -155.2598 400476.3607 -20.0296 -20.0989 PRESSURE: 441200 -75.9162 190.636 -36.803 157.876 -75.525 64.4039 -30.13 59.5731 -30.981 GPRESSURE: 441200 -68.035 158.827 -52.7577 192.362 -9.54083 66.4543 10.2477 75.077 5.97611 PRESSAVG: 441200 42.6204 -50.1903 -35.6253 -18.9307 33.3076 -46.8011 -40.2308 -43.0093 -75.5613 GPRESSAVG: 441200 41.9298 -49.8456 -34.9663 -18.1506 32.9756 -45.7184 -39.2893 -44.5618 -74.3175 TIMING: 441200 CPU: 14319.1, 0.0324804/step Wall: 14319.1, 0.0324804/step, 1.62673 hours remaining, 178.539062 MB of memory in use. ENERGY: 441200 234.8159 640.1518 733.4167 39.3425 -153220.4901 13884.1089 40.0423 0.0000 24000.2377 -113648.3743 295.3721 -137648.6120 -113595.1619 297.8265 -60.8074 -23.8666 400371.9532 0.1222 0.1959 PRESSURE: 441600 -247.162 53.1708 117.061 45.2748 -192.702 76.8601 165.694 3.22309 -132.309 GPRESSURE: 441600 -160.477 45.9604 108.308 112.631 -166.446 51.7129 25.1035 36.1517 -135.146 PRESSAVG: 441600 -3.33106 14.0793 -3.47981 10.3306 45.7213 46.9046 -13.2159 48.7587 -22.3967 GPRESSAVG: 441600 -2.70628 12.6946 -3.56693 9.99272 45.8603 46.3351 -14.1665 48.4007 -22.7323 TIMING: 441600 CPU: 14332.1, 0.0324447/step Wall: 14332.1, 0.0324447/step, 1.62133 hours remaining, 178.539062 MB of memory in use. ENERGY: 441600 213.8200 656.2487 721.6245 33.3076 -152663.3834 13521.6019 39.6705 0.0000 24032.5487 -113444.5616 295.7697 -137477.1103 -113388.2773 297.4836 -190.7244 -154.0227 399420.9906 6.6645 6.8073 LDB: ============= START OF LOAD BALANCING ============== 14365 LDB: ============== END OF LOAD BALANCING =============== 14365 LDB: =============== DONE WITH MIGRATION ================ 14365 LDB: ============= START OF LOAD BALANCING ============== 14366.7 LDB: ============== END OF LOAD BALANCING =============== 14366.7 LDB: =============== DONE WITH MIGRATION ================ 14366.7 PRESSURE: 442000 -248.495 -50.9258 199.261 -117.561 -169.599 -214.652 297.622 -218.397 -58.1433 GPRESSURE: 442000 -168.891 -168.156 100.717 -28.7293 -174.088 -172.452 336.71 -274.621 -16.6721 PRESSAVG: 442000 -5.77745 -8.52653 -12.5474 -55.9943 56.7379 -50.4213 -13.5133 -23.071 -49.6642 GPRESSAVG: 442000 -5.74112 -7.8612 -13.1835 -56.4799 56.7268 -50.2505 -13.2311 -22.4744 -50.1007 TIMING: 442000 CPU: 14345.1, 0.0324691/step Wall: 14345.1, 0.0324691/step, 1.61895 hours remaining, 178.539062 MB of memory in use. ENERGY: 442000 230.1785 719.2404 720.7629 51.9927 -153131.6705 13645.0518 51.2722 0.0000 24180.9107 -113532.2613 297.5956 -137713.1720 -113476.1045 298.1060 -158.7458 -119.8837 398667.4148 0.4321 0.2950 PRESSURE: 442400 211.499 -11.5783 -48.3301 -51.7047 247.505 -6.4874 -37.2384 27.7299 -86.4507 GPRESSURE: 442400 247.025 -73.783 6.96234 22.2382 250.66 32.3317 -76.2275 -41.8222 -25.0975 PRESSAVG: 442400 20.6901 14.8092 -20.9209 -6.60741 53.3032 22.9533 -37.4532 19.8925 -23.6589 GPRESSAVG: 442400 21.2383 13.8228 -19.5551 -5.31132 52.0515 22.4806 -37.5181 19.8449 -22.738 TIMING: 442400 CPU: 14358.1, 0.0324672/step Wall: 14358.1, 0.0324672/step, 1.61524 hours remaining, 178.539062 MB of memory in use. ENERGY: 442400 232.2814 660.7580 737.7308 39.3815 -153277.9640 13974.8776 40.0251 0.0000 24247.2517 -113345.6580 298.4121 -137592.9097 -113290.0007 298.0539 124.1846 157.5290 397864.9868 16.7781 16.8506 PRESSURE: 442800 26.4193 102.464 -27.529 145.884 -220.485 69.7653 -159.842 0.377249 40.6407 GPRESSURE: 442800 76.5241 145.6 -23.8024 165.19 -179.449 12.8114 -103.313 -63.2377 55.2607 PRESSAVG: 442800 19.118 -27.1305 -10.8237 -1.6341 -5.74062 34.9068 -4.4893 -14.2503 -27.6865 GPRESSAVG: 442800 18.6562 -27.0443 -11.6348 -2.00206 -5.7377 35.4309 -4.83886 -14.2754 -27.4991 TIMING: 442800 CPU: 14371.1, 0.0324704/step Wall: 14371.1, 0.0324704/step, 1.61179 hours remaining, 178.539062 MB of memory in use. ENERGY: 442800 219.1690 699.7132 727.5015 44.8206 -152902.4892 13649.2706 48.3508 0.0000 24332.4339 -113181.2297 299.4604 -137513.6636 -113123.6571 298.6644 -51.1415 -15.8879 400032.3490 -4.7697 -4.8602 PRESSURE: 443200 -313.03 9.31272 28.9843 -34.8492 -171.262 83.4541 -60.4174 36.1278 -83.3035 GPRESSURE: 443200 -232.907 -11.4682 9.43176 -56.6964 -152.384 85.3071 -25.5935 93.3302 -87.7258 PRESSAVG: 443200 25.2171 -0.554819 -24.8285 18.6941 14.4047 11.0053 -45.9585 -22.343 -31.8348 GPRESSAVG: 443200 24.3036 -0.322418 -26.0048 18.547 15.2612 10.4422 -44.5614 -21.6944 -31.9403 TIMING: 443200 CPU: 14384.1, 0.0324736/step Wall: 14384.1, 0.0324736/step, 1.60835 hours remaining, 178.539062 MB of memory in use. ENERGY: 443200 226.4833 665.1058 722.9526 33.5803 -152922.1131 13657.6028 41.2594 0.0000 24280.3266 -113294.8025 298.8191 -137575.1291 -113241.0171 299.0547 -189.1986 -157.6723 400422.5055 2.5957 2.5415 PRESSURE: 443600 -361.659 -94.7274 70.7168 -52.158 -154.476 -68.7806 100.867 -112.96 -73.6489 GPRESSURE: 443600 -292.124 -88.5106 6.09384 -65.2222 -125.583 -89.8654 111.043 -71.7718 -61.7148 PRESSAVG: 443600 -49.5437 -32.4034 -29.6464 -14.6629 14.8616 29.3284 -64.7046 4.06215 14.5598 GPRESSAVG: 443600 -49.4471 -32.6467 -28.7614 -14.8337 14.8549 29.7233 -65.4178 4.1611 14.3314 TIMING: 443600 CPU: 14397.1, 0.0324538/step Wall: 14397.1, 0.0324538/step, 1.60376 hours remaining, 178.539062 MB of memory in use. ENERGY: 443600 229.1087 723.8805 724.1251 38.5182 -152890.3800 13502.5076 43.9520 0.0000 24254.1615 -113374.1264 298.4971 -137628.2879 -113313.8236 298.3206 -196.5949 -159.8071 398891.9134 -6.7074 -6.7536 LDB: ============= START OF LOAD BALANCING ============== 14430 LDB: ============== END OF LOAD BALANCING =============== 14430 LDB: =============== DONE WITH MIGRATION ================ 14430 LDB: ============= START OF LOAD BALANCING ============== 14431.6 LDB: ============== END OF LOAD BALANCING =============== 14431.6 LDB: =============== DONE WITH MIGRATION ================ 14431.6 PRESSURE: 444000 4.91706 34.9517 -110.768 52.7802 -27.9567 83.7129 -73.0264 -4.17411 -101.175 GPRESSURE: 444000 9.36036 88.5876 -200.012 -9.89845 -5.77887 74.4622 -80.0286 -6.83281 -17.2672 PRESSAVG: 444000 15.591 2.69583 -30.2555 10.4684 30.4276 -16.4908 -34.6086 -34.2979 3.566 GPRESSAVG: 444000 15.0914 2.40182 -30.61 10.4209 30.3716 -17.6623 -33.9883 -34.3912 3.98228 TIMING: 444000 CPU: 14410.1, 0.0325372/step Wall: 14410.1, 0.0325372/step, 1.60426 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 444000 241.3023 724.2019 733.8861 47.6223 -153139.9368 13762.5055 40.6665 0.0000 24248.2475 -113341.5048 298.4243 -137589.7522 -113284.5228 298.7736 -41.4049 -4.5619 397670.2989 16.5282 16.4818 PRESSURE: 444400 172.092 73.8751 85.9487 124.277 -168.616 40.246 80.8792 -25.032 16.8173 GPRESSURE: 444400 110.677 51.588 105.557 133.846 -39.0462 39.3993 46.7801 -50.4573 54.9345 PRESSAVG: 444400 -11.9056 51.6174 -35.3687 23.8652 16.382 -9.93644 -39.6101 -41.1945 -7.03082 GPRESSAVG: 444400 -11.686 51.4597 -34.9687 21.853 16.2241 -9.5113 -40.2717 -40.7337 -7.31028 TIMING: 444400 CPU: 14423.6, 0.0339337/step Wall: 14423.6, 0.0339337/step, 1.66935 hours remaining, 178.539062 MB of memory in use. ENERGY: 444400 232.6252 699.0799 742.8007 42.9647 -153308.8100 13899.8692 44.5157 0.0000 24194.5036 -113452.4511 297.7629 -137646.9547 -113397.3252 298.1577 6.7645 42.1885 398109.1869 -0.8515 -0.9241 PRESSURE: 444800 224.141 -31.1175 15.2947 -69.7591 68.1506 -124.661 -51.5181 -96.1299 261.89 GPRESSURE: 444800 268.486 -21.0333 -33.4345 -76.9401 124.678 -298.076 -79.7416 -10.2285 272.318 PRESSAVG: 444800 -2.92732 36.4175 -22.6952 14.9818 -1.41374 -25.1486 -15.5246 -29.0776 -14.8486 GPRESSAVG: 444800 -2.92957 36.7024 -22.5879 16.2947 -0.699141 -25.133 -15.7209 -29.4662 -14.8496 TIMING: 444800 CPU: 14437.2, 0.0339328/step Wall: 14437.2, 0.0339328/step, 1.66553 hours remaining, 178.539062 MB of memory in use. ENERGY: 444800 243.1320 709.3187 726.2958 41.8046 -153410.2053 14082.8113 43.3946 0.0000 24309.6476 -113253.8007 299.1800 -137563.4483 -113195.6441 298.5069 184.7274 221.8276 399659.7197 -6.3965 -6.1595 PRESSURE: 445200 95.9569 -47.0435 -93.7967 -32.5384 -118.646 -11.7828 -79.2284 -5.50809 -266.846 GPRESSURE: 445200 110.552 -8.44318 -119.635 13.8469 -93.6337 19.0843 9.58745 -36.5248 -209.617 PRESSAVG: 445200 -76.7552 -3.05102 3.20492 -25.0999 4.85162 -35.5962 -10.6714 -62.948 43.5789 GPRESSAVG: 445200 -76.8063 -3.5623 3.60029 -26.2124 4.0328 -35.4084 -11.7099 -62.7505 44.0141 TIMING: 445200 CPU: 14450.8, 0.0338895/step Wall: 14450.8, 0.0338895/step, 1.65964 hours remaining, 178.539062 MB of memory in use. ENERGY: 445200 242.3416 698.7070 726.4135 46.3631 -152973.1016 13742.8423 41.2684 0.0000 24339.0033 -113136.1623 299.5413 -137475.1656 -113078.3224 299.3043 -96.5119 -64.2329 399580.4085 -9.4416 -9.5865 PRESSURE: 445600 -209.424 16.5711 -80.2575 21.3511 50.8308 -79.7945 -73.6285 -98.6299 -109.755 GPRESSURE: 445600 -145.152 46.5833 -116.564 83.8715 59.0249 -75.3723 -43.5886 -169.168 -75.5503 PRESSAVG: 445600 -59.015 24.041 -86.9588 52.0951 -1.13639 51.7142 -108.345 58.3775 68.4161 GPRESSAVG: 445600 -58.9324 24.1768 -86.8642 53.7259 -1.14939 52.2914 -106.998 58.3531 68.6323 TIMING: 445600 CPU: 14464.3, 0.0338776/step Wall: 14464.3, 0.0338776/step, 1.6553 hours remaining, 178.539062 MB of memory in use. ENERGY: 445600 248.1782 688.9075 713.0226 34.8799 -153179.3213 13698.5993 43.9887 0.0000 24760.5080 -112991.2372 304.7288 -137751.7452 -112934.2042 299.6357 -89.4494 -53.8926 398368.0618 2.7549 2.8502 LDB: ============= START OF LOAD BALANCING ============== 14497.7 LDB: ============== END OF LOAD BALANCING =============== 14497.7 LDB: =============== DONE WITH MIGRATION ================ 14497.7 LDB: ============= START OF LOAD BALANCING ============== 14499.4 LDB: ============== END OF LOAD BALANCING =============== 14499.4 LDB: =============== DONE WITH MIGRATION ================ 14499.4 PRESSURE: 446000 199.403 -54.9675 94.4546 -93.5918 -78.3801 100.742 196.081 78.4006 202.806 GPRESSURE: 446000 217.777 -44.0711 65.0194 -107.361 46.4215 7.12657 257.552 155.506 168.455 PRESSAVG: 446000 -4.3828 -17.0286 -51.6673 -16.7603 6.38478 9.6484 -2.72453 -3.69325 -26.6526 GPRESSAVG: 446000 -4.0921 -16.3978 -51.2737 -17.2712 6.46267 10.4673 -2.21889 -4.47917 -26.9122 TIMING: 446000 CPU: 14477.9, 0.0339092/step Wall: 14477.9, 0.0339092/step, 1.65307 hours remaining, 178.539062 MB of memory in use. ENERGY: 446000 245.1546 686.1178 722.3591 42.8717 -153166.2001 13941.9074 50.1459 0.0000 24522.1251 -112955.5185 301.7950 -137477.6436 -112894.2998 300.4310 107.9432 144.2179 398261.0648 -8.2169 -8.1805 PRESSURE: 446400 -24.141 -10.7189 -119.896 45.9006 81.7571 -29.5029 -21.4687 -43.3311 -135.016 GPRESSURE: 446400 3.51582 27.2011 -114.194 -6.70736 92.9509 15.8742 22.6772 -55.7627 -63.3794 PRESSAVG: 446400 72.1126 -29.8293 -13.3989 11.7365 -50.021 23.663 -20.6759 18.0533 -25.4827 GPRESSAVG: 446400 72.0877 -29.436 -15.2125 11.496 -50.3186 22.2084 -21.264 17.7508 -25.5365 TIMING: 446400 CPU: 14491.5, 0.0339007/step Wall: 14491.5, 0.0339007/step, 1.64889 hours remaining, 178.539062 MB of memory in use. ENERGY: 446400 223.8199 682.8620 746.5295 47.3592 -153082.2744 13765.4907 49.5807 0.0000 24447.9693 -113118.6631 300.8823 -137566.6324 -113064.9853 299.2627 -25.7998 11.0291 398344.4177 -1.1304 -1.2558 PRESSURE: 446800 -27.2176 -93.4205 -14.5505 -61.1874 375.819 -38.225 -84.3263 -72.0831 -12.2291 GPRESSURE: 446800 10.0851 90.0979 -62.7878 -188.703 380.328 -37.3243 -83.7333 -105.461 36.6695 PRESSAVG: 446800 4.17331 39.5332 35.1843 26.407 11.8326 -43.6335 56.8497 -58.8369 -34.4711 GPRESSAVG: 446800 3.27748 40.4199 35.2568 26.3865 11.7311 -43.2404 57.6131 -58.9692 -33.4892 TIMING: 446800 CPU: 14505, 0.0338829/step Wall: 14505, 0.0338829/step, 1.64426 hours remaining, 178.539062 MB of memory in use. ENERGY: 446800 220.7876 697.6563 701.1939 45.7599 -153172.7968 13843.9942 46.6569 0.0000 24395.6315 -113221.1165 300.2382 -137616.7479 -113155.0240 299.2134 112.1242 142.3608 398990.7933 -6.1551 -6.1602 PRESSURE: 447200 136.747 -84.9768 24.6734 -101.05 -80.5606 -103.396 10.9222 -84.7416 117.281 GPRESSURE: 447200 134.445 -74.4146 -5.14669 -69.5786 27.0536 -81.3152 16.6295 -86.5097 113.647 PRESSAVG: 447200 -27.9651 -0.274302 13.5941 -3.36945 79.0706 13.5507 -0.30585 0.753564 -30.8026 GPRESSAVG: 447200 -27.9061 -1.59179 15.2899 -2.8221 80.1116 13.225 -0.688084 1.13604 -31.9988 TIMING: 447200 CPU: 14518.6, 0.0338902/step Wall: 14518.6, 0.0338902/step, 1.64085 hours remaining, 178.539062 MB of memory in use. ENERGY: 447200 227.3402 687.9459 716.1928 38.1971 -152939.8774 13775.2208 46.5308 0.0000 24329.9220 -113118.5277 299.4295 -137448.4498 -113057.7485 299.7884 57.8226 91.7150 397933.9960 6.7676 6.7356 PRESSURE: 447600 21.1813 -73.5006 85.4077 -39.9062 -15.667 -44.2084 109.836 -67.678 -142.218 GPRESSURE: 447600 89.9255 -105.835 7.33591 -8.26966 40.9993 98.9536 144.916 -43.7596 -158.355 PRESSAVG: 447600 28.1798 -5.56393 -25.5053 -14.898 -16.4399 7.09818 16.2683 2.84262 -12.0867 GPRESSAVG: 447600 28.6705 -6.46352 -25.9435 -13.6572 -16.7957 8.4723 15.8213 2.48065 -11.451 TIMING: 447600 CPU: 14532.1, 0.033886/step Wall: 14532.1, 0.033886/step, 1.63688 hours remaining, 178.539062 MB of memory in use. ENERGY: 447600 209.2227 714.6813 719.8454 48.1344 -152990.7435 13722.6156 45.3678 0.0000 24445.3488 -113085.5276 300.8501 -137530.8764 -113030.3327 300.1116 -45.5677 -9.1435 399026.9159 -0.1156 0.1413 LDB: ============= START OF LOAD BALANCING ============== 14565.5 LDB: ============== END OF LOAD BALANCING =============== 14565.5 LDB: =============== DONE WITH MIGRATION ================ 14565.5 LDB: ============= START OF LOAD BALANCING ============== 14567.2 LDB: ============== END OF LOAD BALANCING =============== 14567.2 LDB: =============== DONE WITH MIGRATION ================ 14567.2 PRESSURE: 448000 352.999 -76.2525 -78.9836 3.2402 -214.729 -0.904689 -82.9079 -59.9945 11.9964 GPRESSURE: 448000 390.517 -85.1561 -23.9235 22.889 -206.965 -49.5268 -116.055 18.0944 61.8812 PRESSAVG: 448000 24.8772 -17.7937 37.8706 -25.8184 -6.09848 -4.34809 2.31085 1.91179 -1.63277 GPRESSAVG: 448000 24.8358 -16.9202 37.4162 -26.1884 -6.53214 -4.31779 3.57859 2.29692 -1.10236 TIMING: 448000 CPU: 14545.7, 0.0338999/step Wall: 14545.7, 0.0338999/step, 1.63379 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 448000 219.0259 645.3615 721.6894 49.9076 -152690.9089 13724.1624 41.8444 0.0000 24059.1353 -113229.7825 296.0969 -137288.9178 -113170.9633 299.2013 50.0888 81.8112 399855.0354 5.7153 5.7338 PRESSURE: 448400 -48.4603 37.4952 159.772 45.2059 -39.5768 -21.8595 217.315 -29.7688 -40.8476 GPRESSURE: 448400 45.7216 59.9711 62.0707 14.6639 -55.2525 -43.8145 283.409 -52.5535 -10.6074 PRESSAVG: 448400 -11.0521 11.2997 -43.3403 36.7142 -42.0633 -78.1606 -21.3587 -69.1267 13.1984 GPRESSAVG: 448400 -10.9528 11.8685 -42.7574 35.3869 -42.0451 -78.9669 -23.0456 -69.4912 12.9753 TIMING: 448400 CPU: 14559.2, 0.0338968/step Wall: 14559.2, 0.0338968/step, 1.62987 hours remaining, 178.539062 MB of memory in use. ENERGY: 448400 221.6594 694.3999 714.2830 34.9646 -152955.7239 13732.7901 46.8183 0.0000 24185.9895 -113324.8191 297.6581 -137510.8086 -113263.5769 298.3261 -42.9616 -6.7128 398728.9166 -13.3057 -13.3409 PRESSURE: 448800 -35.8731 41.1045 -58.1395 41.729 88.8149 105.736 -19.2419 139.749 18.3446 GPRESSURE: 448800 -8.48976 -4.2252 -84.752 116.777 142.125 33.1441 -77.0809 114.344 37.3063 PRESSAVG: 448800 16.0908 23.5864 11.8749 24.1417 -5.1375 39.869 -5.68468 10.5453 0.260274 GPRESSAVG: 448800 15.4512 23.1032 11.0054 25.0046 -5.4909 39.2871 -4.83891 11.2794 1.27317 TIMING: 448800 CPU: 14572.8, 0.0338836/step Wall: 14572.8, 0.0338836/step, 1.62547 hours remaining, 178.539062 MB of memory in use. ENERGY: 448800 232.3407 642.8451 706.9769 36.3601 -152810.6338 13810.3951 46.7759 0.0000 24157.7210 -113177.2191 297.3102 -137334.9401 -113118.4932 299.6213 23.7621 56.9804 399847.8402 3.7378 3.7445 PRESSURE: 449200 -34.5909 83.5385 -7.71525 105.823 -357.458 192.695 -15.2429 174.437 89.1743 GPRESSURE: 449200 11.3614 87.3354 -110.793 197.805 -287.891 306.88 44.5841 81.4775 73.0102 PRESSAVG: 449200 -1.63912 -15.5247 -10.1795 -3.46591 -49.0634 7.35805 7.15437 0.0322815 67.6065 GPRESSAVG: 449200 -1.19671 -16.4021 -10.1253 -3.10014 -48.6484 7.84883 7.08621 0.261654 65.9772 TIMING: 449200 CPU: 14586.3, 0.0338874/step Wall: 14586.3, 0.0338874/step, 1.62189 hours remaining, 178.539062 MB of memory in use. ENERGY: 449200 229.8982 692.7303 708.7671 37.4864 -152921.7961 13697.2262 41.1100 0.0000 24395.4016 -113119.1764 300.2354 -137514.5780 -113057.5215 299.9542 -100.9582 -67.8397 398468.8250 5.6347 5.3773 PRESSURE: 449600 -40.2984 38.4964 -75.1178 34.2422 130.312 -25.043 -69.3521 -99.3228 -7.76868 GPRESSURE: 449600 -27.1546 26.8376 -79.6452 77.0641 204.59 -40.4442 -182.748 -116.678 6.74046 PRESSAVG: 449600 -38.1591 2.90629 10.2217 9.21203 14.1802 10.1573 25.5709 -10.9989 40.683 GPRESSAVG: 449600 -38.6292 2.98037 10.396 8.40558 14.4225 9.25147 24.8154 -11.5939 41.702 TIMING: 449600 CPU: 14599.9, 0.0338939/step Wall: 14599.9, 0.0338939/step, 1.61843 hours remaining, 178.539062 MB of memory in use. ENERGY: 449600 234.3657 706.0760 713.8044 41.7464 -152766.6804 13688.8360 37.8394 0.0000 24398.4365 -112945.5759 300.2727 -137344.0123 -112889.8316 299.9444 27.4150 61.3921 398613.8057 5.5680 5.8318 LDB: ============= START OF LOAD BALANCING ============== 14633.2 LDB: ============== END OF LOAD BALANCING =============== 14633.2 LDB: =============== DONE WITH MIGRATION ================ 14633.2 LDB: ============= START OF LOAD BALANCING ============== 14635 LDB: ============== END OF LOAD BALANCING =============== 14635 LDB: =============== DONE WITH MIGRATION ================ 14635 PRESSURE: 450000 285.062 46.0391 -12.732 -22.139 50.0977 -15.2313 -75.3299 -22.1791 263.223 GPRESSURE: 450000 370.244 9.64189 56.428 -12.3883 127.031 -14.6858 -30.5286 -16.2043 222.014 PRESSAVG: 450000 -9.34313 11.0366 -8.78141 28.3785 -28.6021 13.37 -6.34171 3.61123 43.4511 GPRESSAVG: 450000 -8.80289 11.4724 -7.98526 28.9967 -28.688 12.8355 -5.14767 4.01387 43.1844 TIMING: 450000 CPU: 14613.5, 0.0339173/step Wall: 14613.5, 0.0339173/step, 1.61578 hours remaining, 178.539062 MB of memory in use. ENERGY: 450000 241.7017 684.2235 709.3404 37.6181 -153213.4714 14022.6720 40.8909 0.0000 24415.6262 -113061.3985 300.4843 -137477.0248 -112997.0711 299.7947 199.4611 239.7631 398312.5912 1.8353 1.8978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 450400 247.009 24.8526 -190.638 130.628 88.1258 19.4735 -137.855 31.5512 89.1048 GPRESSURE: 450400 264.643 75.9877 -188.796 165.547 134.536 -34.8516 -68.9366 27.2139 136.951 PRESSAVG: 450400 34.2035 13.5997 -18.2046 18.8914 -10.1111 20.2694 -62.725 8.05739 -16.2795 GPRESSAVG: 450400 32.7478 13.305 -18.5968 18.9573 -9.66454 21.6815 -63.5488 8.23766 -15.8231 TIMING: 450400 CPU: 14626.5, 0.0327035/step Wall: 14626.5, 0.0327035/step, 1.55433 hours remaining, 178.539062 MB of memory in use. ENERGY: 450400 230.2393 689.3985 718.8903 48.5080 -153188.7123 14020.2386 42.6792 0.0000 24278.9029 -113159.8555 298.8016 -137438.7584 -113101.5453 300.3938 141.4132 178.7103 399166.2468 2.6043 2.4201 PRESSURE: 450800 -5.96487 -40.9114 67.4122 9.61999 -48.0341 -10.979 41.583 -11.1786 99.6962 GPRESSURE: 450800 47.8506 -44.8758 160.591 7.47302 -59.0166 -25.7332 -9.19286 11.988 143.208 PRESSAVG: 450800 -9.48448 59.7131 -73.6198 87.5558 -0.521713 6.76762 -62.2961 15.118 6.36166 GPRESSAVG: 450800 -8.84126 59.4346 -73.831 87.372 -0.49352 6.62418 -62.0155 14.6275 6.20433 TIMING: 450800 CPU: 14639.5, 0.0324716/step Wall: 14639.5, 0.0324716/step, 1.53969 hours remaining, 178.539062 MB of memory in use. ENERGY: 450800 220.8696 704.5322 721.8278 46.9036 -152898.2942 13713.4548 45.1312 0.0000 24216.9286 -113228.6464 298.0389 -137445.5750 -113167.0142 299.6715 15.2324 44.0141 398820.5181 -1.2148 -1.0435 PRESSURE: 451200 47.3942 6.61945 -108.215 17.4058 -46.1154 -50.6894 -31.3458 -61.4888 78.4008 GPRESSURE: 451200 61.9795 77.7476 -128.001 -9.3474 -3.6214 -16.5058 18.8665 -37.6154 115.301 PRESSAVG: 451200 -21.0039 -1.79163 25.5912 7.35624 -24.8923 -24.0296 36.5359 30.1629 36.11 GPRESSAVG: 451200 -20.8263 -1.53179 26.2803 7.81438 -26.2521 -24.1182 36.4809 30.7136 36.4924 TIMING: 451200 CPU: 14652.5, 0.0324603/step Wall: 14652.5, 0.0324603/step, 1.53555 hours remaining, 178.539062 MB of memory in use. ENERGY: 451200 240.3630 718.8923 713.3682 36.4026 -153282.2735 13777.7595 48.4996 0.0000 24431.6076 -113315.3806 300.6810 -137746.9882 -113262.4048 299.0364 26.5599 57.8863 397765.0479 -3.2621 -3.5287 PRESSURE: 451600 220.294 130.639 -86.7664 147.083 -100.579 31.099 -127.413 -37.4444 100.093 GPRESSURE: 451600 205.336 -8.53025 -225.015 210.678 -23.6724 27.0784 -60.9413 -31.9938 148.634 PRESSAVG: 451600 81.3063 -13.8968 73.0012 -39.2347 4.08926 38.7944 38.2319 20.3148 -48.344 GPRESSAVG: 451600 81.5882 -14.3151 72.6534 -40.7248 4.46671 38.6206 39.1288 19.7037 -48.8067 TIMING: 451600 CPU: 14665.5, 0.0324607/step Wall: 14665.5, 0.0324607/step, 1.53197 hours remaining, 178.539062 MB of memory in use. ENERGY: 451600 234.5072 660.2853 725.7983 39.0477 -153151.0875 13853.1133 45.2221 0.0000 24257.1035 -113336.0099 298.5333 -137593.1134 -113277.6180 299.1460 73.2695 110.0993 397402.1526 12.3505 12.4161 LDB: ============= START OF LOAD BALANCING ============== 14698.4 LDB: ============== END OF LOAD BALANCING =============== 14698.4 LDB: =============== DONE WITH MIGRATION ================ 14698.4 LDB: ============= START OF LOAD BALANCING ============== 14700.1 LDB: ============== END OF LOAD BALANCING =============== 14700.1 LDB: =============== DONE WITH MIGRATION ================ 14700.1 PRESSURE: 452000 -121.496 94.5547 -13.0535 102.656 -146.49 -69.6275 -11.3821 -28.2839 -325.869 GPRESSURE: 452000 -51.2287 130.855 3.21458 110.148 -171.286 50.1807 -73.9825 -53.8591 -276.213 PRESSAVG: 452000 47.0506 -25.8007 37.1765 -11.1963 -12.699 -7.36725 -17.216 -19.085 -2.3176 GPRESSAVG: 452000 47.1692 -26.31 37.6759 -10.0122 -12.8406 -6.61563 -18.4445 -19.1099 -2.33501 TIMING: 452000 CPU: 14678.5, 0.032482/step Wall: 14678.5, 0.032482/step, 1.52936 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 452000 240.1949 680.2029 720.1786 46.7934 -153114.4404 13576.5639 38.9046 0.0000 24226.8450 -113584.7569 298.1609 -137811.6019 -113525.8486 298.1204 -197.9514 -166.2427 398140.0644 10.6780 10.6645 PRESSURE: 452400 231.299 -129.017 48.3188 -75.5274 62.8323 119.86 57.821 91.0942 128.386 GPRESSURE: 452400 249.347 -184.748 -76.0149 -96.4043 59.6756 136.83 168.239 110.44 224.013 PRESSAVG: 452400 -10.2692 -57.888 32.3614 -34.9779 -34.8681 12.3079 58.04 35.5658 31.3443 GPRESSAVG: 452400 -10.2059 -56.527 32.5672 -35.2127 -35.4288 12.0328 57.7951 35.7692 31.8616 TIMING: 452400 CPU: 14691.5, 0.0324393/step Wall: 14691.5, 0.0324393/step, 1.52375 hours remaining, 178.539062 MB of memory in use. ENERGY: 452400 224.0890 657.2300 722.0137 36.9513 -153575.2649 13942.7140 40.8971 0.0000 24279.4588 -113671.9110 298.8085 -137951.3699 -113618.5882 297.4446 140.8392 177.6786 397691.1986 -4.5977 -4.5911 PRESSURE: 452800 127.783 151.16 -30.0752 55.3008 3.74631 39.1387 -103.449 -0.380269 -364.969 GPRESSURE: 452800 144.613 178.072 -51.0204 23.7721 22.4985 83.5411 -71.8275 26.2354 -303.574 PRESSAVG: 452800 -11.7061 18.3661 -5.35485 25.03 22.4589 -5.25123 9.95172 -30.2501 -24.3873 GPRESSAVG: 452800 -13.0454 17.5449 -5.07453 25.5362 24.2299 -5.59814 10.1955 -31.4005 -25.1614 TIMING: 452800 CPU: 14704.4, 0.0324328/step Wall: 14704.4, 0.0324328/step, 1.51984 hours remaining, 178.539062 MB of memory in use. ENERGY: 452800 235.5830 699.3835 718.8025 42.6102 -153179.1532 13640.3148 43.7409 0.0000 24091.7471 -113706.9713 296.4983 -137798.7183 -113649.1001 297.6277 -77.8131 -45.4874 397864.8390 -4.5448 -4.6590 PRESSURE: 453200 40.1098 97.6645 10.7747 153.239 -94.1852 35.3876 -34.6617 -14.859 82.5907 GPRESSURE: 453200 54.4061 139.147 -19.4341 118.832 -47.0972 18.7878 26.0939 -83.8087 113.837 PRESSAVG: 453200 28.2243 36.7945 40.9507 -11.1664 -24.0449 67.3826 -14.3272 31.0438 -38.91 GPRESSAVG: 453200 27.9845 37.4427 40.2953 -11.3847 -24.2573 67.4497 -13.919 31.8673 -38.8056 TIMING: 453200 CPU: 14717.4, 0.0324358/step Wall: 14717.4, 0.0324358/step, 1.51637 hours remaining, 178.539062 MB of memory in use. ENERGY: 453200 261.0205 685.1752 717.1625 34.6735 -153391.6964 13825.3245 44.9102 0.0000 24421.3790 -113402.0510 300.5551 -137823.4300 -113341.6112 298.2423 9.5051 40.3819 398377.8234 -11.5769 -11.6928 PRESSURE: 453600 -263.208 -66.652 114.271 -65.2015 -340.481 107.993 102.207 184.355 -53.5269 GPRESSURE: 453600 -260.952 -50.7875 101.726 -118.687 -272.455 105.339 154.093 135.444 -24.5847 PRESSAVG: 453600 -43.6482 -26.2848 34.0084 21.6968 -17.8999 60.7662 33.6124 34.198 54.9963 GPRESSAVG: 453600 -43.493 -26.6387 33.8431 21.1939 -18.2718 60.8275 33.298 33.6821 55.2455 TIMING: 453600 CPU: 14730.4, 0.0323996/step Wall: 14730.4, 0.0323996/step, 1.51108 hours remaining, 178.539062 MB of memory in use. ENERGY: 453600 251.8113 675.6099 736.3690 34.2588 -152798.4155 13525.6644 48.1590 0.0000 24220.9003 -113305.6427 298.0878 -137526.5430 -113244.9691 299.3462 -219.0719 -185.9974 398762.0365 -2.1839 -2.1731 LDB: ============= START OF LOAD BALANCING ============== 14763.3 LDB: ============== END OF LOAD BALANCING =============== 14763.3 LDB: =============== DONE WITH MIGRATION ================ 14763.3 LDB: ============= START OF LOAD BALANCING ============== 14764.9 LDB: ============== END OF LOAD BALANCING =============== 14764.9 LDB: =============== DONE WITH MIGRATION ================ 14764.9 PRESSURE: 454000 -170.287 92.863 56.4339 83.1621 -199.086 43.2679 -2.31038 8.41758 -225.621 GPRESSURE: 454000 -138.935 61.9064 23.4083 89.4101 -150.004 29.7936 76.9793 -13.487 -201.228 PRESSAVG: 454000 -26.5492 40.6271 48.1514 21.1951 10.678 5.55256 5.21725 10.88 16.8148 GPRESSAVG: 454000 -26.4223 40.5623 47.5183 22.3175 11.1171 5.49519 5.2289 11.9786 16.3721 TIMING: 454000 CPU: 14743.4, 0.032424/step Wall: 14743.4, 0.032424/step, 1.50862 hours remaining, 178.539062 MB of memory in use. ENERGY: 454000 234.5217 675.2050 712.0310 43.7639 -152921.7986 13667.1999 45.4538 0.0000 24139.9233 -113403.7000 297.0912 -137543.6233 -113344.8712 298.7381 -198.3312 -163.3893 401671.2642 0.3145 0.3556 PRESSURE: 454400 -178.413 -127.58 43.6651 -151.936 -14.7026 40.6226 108.48 37.5057 -73.8472 GPRESSURE: 454400 -182.751 -106.68 -28.9882 -139.968 12.9866 -59.2484 209.442 25.3251 -1.77481 PRESSAVG: 454400 2.38041 11.4398 36.3745 14.8531 62.5538 -18.4945 25.552 -26.4236 -76.6206 GPRESSAVG: 454400 2.84449 11.8033 36.3615 14.8911 62.0019 -18.4678 25.0471 -26.6049 -76.0019 TIMING: 454400 CPU: 14756.3, 0.0324344/step Wall: 14756.3, 0.0324344/step, 1.5055 hours remaining, 178.539062 MB of memory in use. ENERGY: 454400 224.8021 689.5182 716.4044 34.8996 -153044.1196 13647.8450 35.5716 0.0000 24285.1782 -113409.9007 298.8789 -137695.0788 -113354.9636 298.5274 -88.9878 -57.1799 398865.4150 -3.8954 -3.7185 PRESSURE: 454800 118.46 -41.4308 -22.0116 -64.4533 165.032 113.21 -67.1558 87.266 -33.6186 GPRESSURE: 454800 201.893 -45.2675 29.7663 -53.6331 133.91 151.998 -66.4041 124.853 21.3075 PRESSAVG: 454800 34.2695 5.31134 7.17858 -11.737 2.05251 -25.2007 4.66767 0.264487 -11.8167 GPRESSAVG: 454800 34.1533 4.70083 8.51401 -11.9871 2.1783 -26.4426 3.97969 0.471566 -11.7338 TIMING: 454800 CPU: 14769.3, 0.0324554/step Wall: 14769.3, 0.0324554/step, 1.50287 hours remaining, 178.539062 MB of memory in use. ENERGY: 454800 231.4019 707.0857 722.4262 39.0126 -153154.3352 13971.0053 38.3918 0.0000 24151.2531 -113293.7588 297.2306 -137445.0119 -113240.7798 298.4817 83.2910 119.0369 399673.0587 8.1684 8.1993 PRESSURE: 455200 -199.734 -66.1811 71.4612 36.0499 -336.083 -30.0219 71.3519 -50.307 -88.3975 GPRESSURE: 455200 -135.852 -88.6751 84.4823 12.403 -287.453 1.43973 -38.9384 -25.9044 -87.6993 PRESSAVG: 455200 -2.0618 0.388122 -3.53459 21.1185 -89.2591 46.1986 5.5299 41.9904 80.2951 GPRESSAVG: 455200 -2.5292 0.943394 -5.09253 20.4403 -88.1388 47.803 7.33636 41.0793 80.0304 TIMING: 455200 CPU: 14782.3, 0.0324528/step Wall: 14782.3, 0.0324528/step, 1.49914 hours remaining, 178.539062 MB of memory in use. ENERGY: 455200 207.8089 671.8589 742.5776 41.9986 -153092.8242 13689.9954 55.4431 0.0000 24168.7248 -113514.4169 297.4457 -137683.1417 -113455.5560 298.4176 -208.0715 -170.3349 400006.2555 -3.6753 -3.5459 PRESSURE: 455600 -84.9614 36.4717 -160.612 64.1243 -259.495 -36.4485 -152.392 -110.242 62.7066 GPRESSURE: 455600 -14.552 111.267 -174.927 -83.6758 -220.6 82.5282 -136.174 -140.722 63.9133 PRESSAVG: 455600 11.8957 -51.243 -34.4028 -30.2317 24.2051 -54.6653 -51.383 -79.7061 2.85686 GPRESSAVG: 455600 12.2773 -52.7141 -33.4069 -29.3903 23.8366 -55.2848 -51.5582 -79.4759 2.91931 TIMING: 455600 CPU: 14795.3, 0.0324626/step Wall: 14795.3, 0.0324626/step, 1.49598 hours remaining, 178.539062 MB of memory in use. ENERGY: 455600 238.5563 692.1175 714.5769 48.3051 -153420.6262 13838.9904 37.9848 0.0000 24155.6494 -113694.4458 297.2847 -137850.0952 -113637.4616 297.3826 -93.9165 -57.0797 398800.1975 12.9859 13.0110 LDB: ============= START OF LOAD BALANCING ============== 14828.2 LDB: ============== END OF LOAD BALANCING =============== 14828.2 LDB: =============== DONE WITH MIGRATION ================ 14828.2 LDB: ============= START OF LOAD BALANCING ============== 14829.8 LDB: ============== END OF LOAD BALANCING =============== 14829.8 LDB: =============== DONE WITH MIGRATION ================ 14829.8 PRESSURE: 456000 -234.146 -165.724 -61.2919 -117.603 17.5865 -169.059 -25.8707 -91.7042 -36.9495 GPRESSURE: 456000 -165.332 -108.457 -31.0809 -170.647 92.8862 -197.618 43.5612 -52.2406 -85.2636 PRESSAVG: 456000 35.6892 -16.4274 4.08407 -15.9159 -48.3765 -28.1802 -8.42991 -23.3673 0.0469886 GPRESSAVG: 456000 35.6999 -14.6392 3.26687 -15.8792 -48.7955 -28.8373 -8.20567 -23.8514 0.535385 TIMING: 456000 CPU: 14808.3, 0.0324541/step Wall: 14808.3, 0.0324541/step, 1.49199 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456000 256.1309 696.4872 722.5124 36.3504 -153085.3127 13722.7560 51.9818 0.0000 24066.3969 -113532.6972 296.1863 -137599.0941 -113470.6914 297.8414 -84.5030 -52.5698 398074.4840 -4.2134 -4.1867 PRESSURE: 456400 129.692 -64.0342 -160.476 -112.606 -50.2394 -90.9072 -110.841 -60.2156 -6.37142 GPRESSURE: 456400 117.644 -25.0921 -157.774 -66.1303 -17.2346 -47.4245 -99.8458 -100.661 71.8136 PRESSAVG: 456400 -4.0748 18.3101 -19.8993 2.27677 44.5354 -54.9768 -7.7734 -31.4173 -12.7154 GPRESSAVG: 456400 -3.57058 17.8919 -18.7686 2.05209 44.434 -53.6983 -9.46848 -31.3272 -13.2123 TIMING: 456400 CPU: 14821.2, 0.0324497/step Wall: 14821.2, 0.0324497/step, 1.48818 hours remaining, 178.539062 MB of memory in use. ENERGY: 456400 230.1029 699.6172 725.8187 35.8288 -153450.6252 13987.1018 44.3438 0.0000 24204.5699 -113523.2421 297.8868 -137727.8120 -113465.9552 297.8749 24.3604 57.4076 398206.7410 9.2484 9.2171 PRESSURE: 456800 46.154 170.455 15.2753 92.7486 -300.975 -143.446 20.0696 -158.603 -464.645 GPRESSURE: 456800 107.544 210.68 57.1738 162.885 -277.412 -131.874 106.236 -197.561 -437.342 PRESSAVG: 456800 17.3485 12.6393 -47.2439 32.5765 8.70326 -25.7265 -77.7527 -35.0757 -23.2508 GPRESSAVG: 456800 16.7544 13.008 -47.8374 32.346 9.43719 -26.2787 -77.3126 -35.0601 -23.101 TIMING: 456800 CPU: 14834.2, 0.0324474/step Wall: 14834.2, 0.0324474/step, 1.48447 hours remaining, 178.539062 MB of memory in use. ENERGY: 456800 256.1783 685.9130 716.3936 38.0974 -153213.2913 13677.8187 46.2506 0.0000 24195.7172 -113596.9227 297.7779 -137792.6399 -113544.8349 297.7389 -239.8220 -202.4031 399721.2457 0.9336 1.0302 PRESSURE: 457200 59.4043 57.2789 -112.139 -11.0805 -428.374 45.9566 -112.534 51.1147 -108.072 GPRESSURE: 457200 96.3928 18.8077 -112.581 60.6835 -390.918 -31.3239 -42.3991 15.8616 -73.6121 PRESSAVG: 457200 -7.6004 14.9638 28.999 24.8104 2.00865 27.1874 8.98869 5.1119 27.5067 GPRESSAVG: 457200 -7.18532 14.5251 30.1806 25.1987 1.56983 26.3042 9.06239 5.49796 27.6814 TIMING: 457200 CPU: 14847.2, 0.0324316/step Wall: 14847.2, 0.0324316/step, 1.48014 hours remaining, 178.539062 MB of memory in use. ENERGY: 457200 224.0330 711.2377 720.7011 40.5865 -152722.8760 13455.9150 49.6982 0.0000 24144.2209 -113376.4837 297.1441 -137520.7045 -113323.5096 297.5120 -159.0139 -122.7125 397354.5420 7.3050 7.3553 PRESSURE: 457600 -58.9441 237.074 118.733 107.862 -94.7977 72.4888 37.1647 65.124 -169.885 GPRESSURE: 457600 -28.4048 272.523 131.331 7.91312 -48.637 140.191 3.41375 76.2659 -156.88 PRESSAVG: 457600 41.3556 55.6042 25.0147 41.1693 -28.522 19.9825 -20.8535 -10.7634 14.3228 GPRESSAVG: 457600 41.7496 55.077 24.7643 41.298 -28.3338 21.7133 -21.085 -11.9508 13.9334 TIMING: 457600 CPU: 14860.2, 0.0324447/step Wall: 14860.2, 0.0324447/step, 1.47713 hours remaining, 178.539062 MB of memory in use. ENERGY: 457600 216.1174 703.7920 738.9541 40.4196 -152912.5594 13511.8615 34.6681 0.0000 24258.0762 -113408.6706 298.5453 -137666.7468 -113348.7142 298.9255 -107.8756 -77.9738 398035.2905 9.0521 9.1164 LDB: ============= START OF LOAD BALANCING ============== 14893.1 LDB: ============== END OF LOAD BALANCING =============== 14893.1 LDB: =============== DONE WITH MIGRATION ================ 14893.1 LDB: ============= START OF LOAD BALANCING ============== 14894.7 LDB: ============== END OF LOAD BALANCING =============== 14894.7 LDB: =============== DONE WITH MIGRATION ================ 14894.7 PRESSURE: 458000 -261.237 1.43752 20.853 -11.1848 -218.842 62.7538 -19.2798 -0.0314588 323.435 GPRESSURE: 458000 -296.956 -29.6491 35.0914 27.883 -138.73 88.7957 -26.3935 -18.8538 373.644 PRESSAVG: 458000 -14.9443 -8.08249 27.9843 -46.3469 -37.9896 -30.4423 13.6593 -12.276 39.3846 GPRESSAVG: 458000 -15.3339 -8.09455 27.5317 -46.318 -38.1929 -31.4289 13.4298 -12.2884 40.2179 TIMING: 458000 CPU: 14873.1, 0.0324568/step Wall: 14873.1, 0.0324568/step, 1.47408 hours remaining, 178.539062 MB of memory in use. ENERGY: 458000 259.0066 690.9749 725.9487 41.1365 -153076.1031 13719.8135 47.3485 0.0000 24369.6668 -113222.2076 299.9187 -137591.8744 -113163.7730 298.9872 -52.2149 -20.6805 399035.8530 -4.5164 -4.4363 PRESSURE: 458400 -128.002 61.2068 -51.9292 79.6969 -259.527 83.9903 -111.636 72.6189 -315.695 GPRESSURE: 458400 -142.211 -25.0018 -57.2814 87.5811 -149.349 113.635 -14.1029 117.364 -306.848 PRESSAVG: 458400 -17.6613 19.5199 -9.92044 42.8316 2.35789 -6.72346 -4.2829 -31.9482 27.227 GPRESSAVG: 458400 -17.4401 20.0508 -9.30109 43.1752 2.91228 -6.20357 -3.67254 -31.4943 26.7226 TIMING: 458400 CPU: 14886.1, 0.032439/step Wall: 14886.1, 0.032439/step, 1.46967 hours remaining, 178.539062 MB of memory in use. ENERGY: 458400 230.7730 705.9505 712.3558 32.1054 -152812.3174 13462.1161 39.9249 0.0000 24513.3797 -113115.7120 301.6873 -137629.0917 -113055.8237 299.4414 -234.4080 -199.4695 399753.9952 3.9745 4.0649 PRESSURE: 458800 9.43042 -92.5545 70.0945 -62.2529 314.971 -77.9971 10.5864 -92.5608 43.5 GPRESSURE: 458800 59.0653 -10.5913 72.6096 -46.6062 334.066 -44.3488 -0.75058 -118.576 69.7408 PRESSAVG: 458800 35.0488 48.8963 31.2817 75.4234 15.2944 -13.4711 -7.48725 -6.29857 -35.4485 GPRESSAVG: 458800 35.899 49.3268 32.16 74.4859 14.9363 -14.4151 -8.24178 -6.13714 -35.7827 TIMING: 458800 CPU: 14899.1, 0.0324292/step Wall: 14899.1, 0.0324292/step, 1.46562 hours remaining, 178.539062 MB of memory in use. ENERGY: 458800 274.5669 688.0467 723.5470 35.1805 -152832.4968 13823.3219 41.0694 0.0000 24434.6773 -112812.0871 300.7187 -137246.7644 -112757.0818 300.4060 122.6338 154.2906 398479.1479 4.9649 5.0175 PRESSURE: 459200 31.5002 -48.7889 166.511 -73.4607 154.658 -76.3 181.189 -69.5837 247.094 GPRESSURE: 459200 113.067 -12.0644 125.198 -37.8347 188.025 -26.4901 266.439 -35.1367 236.911 PRESSAVG: 459200 8.52536 62.4011 43.4558 33.6524 22.5042 -18.0789 41.4515 -29.8042 -34.6812 GPRESSAVG: 459200 7.54961 60.457 43.3046 35.2103 22.8071 -19.2115 41.3051 -28.6715 -34.1388 TIMING: 459200 CPU: 14912.1, 0.0324531/step Wall: 14912.1, 0.0324531/step, 1.46309 hours remaining, 178.539062 MB of memory in use. ENERGY: 459200 237.3595 710.5945 715.4046 39.5584 -152951.7624 13800.6838 46.7596 0.0000 24432.7787 -112968.6234 300.6954 -137401.4021 -112914.8058 300.4271 144.4174 179.3344 398001.5529 -1.2172 -1.2607 PRESSURE: 459600 -64.2009 -81.1976 -6.2982 -112.05 201.515 2.6693 63.014 2.58111 175.265 GPRESSURE: 459600 -104.454 -106.644 -46.8094 -33.3256 280.939 -10.6432 83.0533 3.24229 232.69 PRESSAVG: 459600 -35.3715 -41.8997 -93.0409 -51.2778 -32.5888 4.92544 -66.819 3.41473 37.3202 GPRESSAVG: 459600 -34.9023 -39.5531 -94.396 -52.6972 -33.3744 5.61986 -65.5779 3.16333 37.0929 TIMING: 459600 CPU: 14925.1, 0.0324484/step Wall: 14925.1, 0.0324484/step, 1.45928 hours remaining, 178.539062 MB of memory in use. ENERGY: 459600 249.1905 675.8678 724.0053 27.4651 -153079.7093 13846.1565 42.5397 0.0000 24415.3188 -113099.1657 300.4805 -137514.4844 -113036.7340 299.7807 104.1928 136.3919 397477.0897 -10.2134 -10.3946 LDB: ============= START OF LOAD BALANCING ============== 14958 LDB: ============== END OF LOAD BALANCING =============== 14958 LDB: =============== DONE WITH MIGRATION ================ 14958 LDB: ============= START OF LOAD BALANCING ============== 14959.6 LDB: ============== END OF LOAD BALANCING =============== 14959.6 LDB: =============== DONE WITH MIGRATION ================ 14959.6 PRESSURE: 460000 -61.2953 -57.9784 13.8014 -64.3236 53.6615 50.7583 -42.0224 12.6982 -235.331 GPRESSURE: 460000 -18.8167 61.6781 57.1031 -122.346 33.5435 37.1983 -62.4452 2.22027 -148.179 PRESSAVG: 460000 16.5521 -17.0056 65.8719 -28.3071 -3.93797 -10.4645 37.1574 -15.3214 -23.8362 GPRESSAVG: 460000 17.2076 -16.9797 66.0072 -27.9808 -4.1835 -9.53256 36.7214 -17.2244 -23.9506 TIMING: 460000 CPU: 14938, 0.0324526/step Wall: 14938, 0.0324526/step, 1.45586 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 247.7281 697.6319 730.4928 42.6287 -152874.3386 13670.1948 47.1950 0.0000 24411.2069 -113027.2604 300.4299 -137438.4673 -112967.0409 299.4954 -80.9881 -44.4840 399400.6185 -3.7407 -3.6422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 460400 -293.635 -40.264 219.658 11.7458 -149.623 84.0823 204.572 -19.274 -160.681 GPRESSURE: 460400 -277.536 -19.0122 201.018 82.0725 -96.0541 154.381 138.954 21.0772 -128.261 PRESSAVG: 460400 18.7203 19.928 40.9004 18.5213 -45.5976 25.2446 7.2927 19.959 15.0677 GPRESSAVG: 460400 18.0645 17.917 42.5225 19.8977 -45.3185 24.3648 6.26979 21.0452 15.968 TIMING: 460400 CPU: 14951.1, 0.0325948/step Wall: 14951.1, 0.0325948/step, 1.45862 hours remaining, 178.539062 MB of memory in use. ENERGY: 460400 223.9664 666.3914 733.1688 38.2895 -152609.8587 13546.1915 47.7161 0.0000 24198.9008 -113155.2343 297.8170 -137354.1350 -113097.9134 299.3236 -201.3127 -167.2837 400723.5791 -3.9365 -3.7620 PRESSURE: 460800 168.108 -136.088 0.156715 -172.969 157.037 -3.7378 -48.8998 -45.635 97.3554 GPRESSURE: 460800 197.741 -121.505 101.756 -207.448 178.952 14.3055 -62.7879 -38.8158 155.079 PRESSAVG: 460800 34.8979 -8.41933 56.1116 -31.9933 -71.5359 24.7526 56.8569 -9.89745 27.6941 GPRESSAVG: 460800 34.9101 -8.60959 55.1009 -31.7191 -71.116 24.9155 57.2364 -10.1339 26.9824 TIMING: 460800 CPU: 14964.1, 0.0324531/step Wall: 14964.1, 0.0324531/step, 1.44867 hours remaining, 178.539062 MB of memory in use. ENERGY: 460800 242.9293 713.3328 719.4645 47.2360 -153332.5513 13995.7919 42.2811 0.0000 24480.4786 -113091.0371 301.2824 -137571.5157 -113030.0486 299.1054 140.8333 177.2573 399435.4241 -2.9813 -3.0745 PRESSURE: 461200 -22.0203 95.6797 -12.0126 42.0791 -268.929 59.238 -38.0914 105.094 -201.434 GPRESSURE: 461200 16.0035 -18.6416 11.3043 68.5297 -182.992 156.506 -43.8397 -13.7345 -217.771 PRESSAVG: 461200 46.1706 -18.3945 6.41159 21.9506 -57.8951 -21.604 -19.1762 -30.7951 -6.62469 GPRESSAVG: 461200 45.6035 -18.8508 4.79741 22.1381 -58.5896 -21.3183 -19.5104 -31.0635 -5.62892 TIMING: 461200 CPU: 14977, 0.0324542/step Wall: 14977, 0.0324542/step, 1.44511 hours remaining, 178.539062 MB of memory in use. ENERGY: 461200 264.5121 668.7086 732.3021 34.2081 -152819.8376 13678.7196 41.4022 0.0000 24187.2915 -113212.6934 297.6742 -137399.9849 -113154.3910 299.3249 -164.1278 -128.2532 398840.1260 -6.1164 -6.2050 PRESSURE: 461600 -230.688 35.6263 64.7531 -41.355 -71.1007 91.8539 3.84393 148.133 -2.3585 GPRESSURE: 461600 -207.444 -33.3728 25.272 11.8968 -55.0244 96.4842 -8.65529 200.191 73.2234 PRESSAVG: 461600 -6.29439 44.5024 0.337455 38.1716 21.7376 -12.2595 3.65732 -42.1427 18.0623 GPRESSAVG: 461600 -5.91684 45.3571 1.73175 36.4149 22.0801 -13.6195 4.02197 -40.3578 17.9664 TIMING: 461600 CPU: 14990, 0.0324358/step Wall: 14990, 0.0324358/step, 1.44069 hours remaining, 178.539062 MB of memory in use. ENERGY: 461600 229.3798 667.7000 731.9300 38.3896 -152891.2815 13530.3340 47.1594 0.0000 24310.4365 -113335.9521 299.1897 -137646.3885 -113277.4697 299.1663 -101.3825 -63.0816 398694.2939 11.1685 11.3765 LDB: ============= START OF LOAD BALANCING ============== 15022.9 LDB: ============== END OF LOAD BALANCING =============== 15022.9 LDB: =============== DONE WITH MIGRATION ================ 15022.9 LDB: ============= START OF LOAD BALANCING ============== 15024.5 LDB: ============== END OF LOAD BALANCING =============== 15024.5 LDB: =============== DONE WITH MIGRATION ================ 15024.5 PRESSURE: 462000 255.098 75.5885 63.6955 101.344 47.7579 -289.522 73.3144 -316.637 82.8219 GPRESSURE: 462000 345.912 13.2441 61.1069 64.4749 62.7599 -307.148 -70.9748 -274.456 81.789 PRESSAVG: 462000 28.4145 43.0291 -10.8416 47.4398 20.8377 20.5297 -23.562 38.1188 -33.2265 GPRESSAVG: 462000 29.3051 43.8078 -10.3608 47.1436 20.4788 20.9798 -23.6825 36.8372 -33.483 TIMING: 462000 CPU: 15003, 0.0324638/step Wall: 15003, 0.0324638/step, 1.43833 hours remaining, 178.539062 MB of memory in use. ENERGY: 462000 226.1670 704.6028 720.3425 35.8107 -153234.2597 13964.8220 48.9649 0.0000 24328.6696 -113204.8802 299.4141 -137533.5497 -113148.1224 299.4993 128.5592 163.4869 399294.9748 5.3419 5.4337 PRESSURE: 462400 -94.4717 -65.1846 -12.887 -42.3995 -35.0107 -50.7426 58.3473 8.40934 107.614 GPRESSURE: 462400 -60.8664 -46.4571 -78.6669 -67.8989 -54.1643 -123.764 119.771 153.753 191.529 PRESSAVG: 462400 -50.9494 23.2066 -2.36666 41.0294 -21.8247 31.6212 9.85772 47.2894 64.9173 GPRESSAVG: 462400 -51.3041 22.8911 -2.88209 41.7743 -21.9217 31.6004 10.7443 47.8687 65.0531 TIMING: 462400 CPU: 15016, 0.032466/step Wall: 15016, 0.032466/step, 1.43482 hours remaining, 178.539062 MB of memory in use. ENERGY: 462400 246.8524 691.7030 733.5468 42.4369 -153471.7836 13897.7177 48.4799 0.0000 24413.9207 -113397.1262 300.4633 -137811.0469 -113338.2566 299.6721 -7.2896 25.4994 397402.2810 -2.6189 -2.7242 PRESSURE: 462800 -62.6064 38.2873 -3.02484 69.0347 -111.272 -219.306 -15.9762 -199.418 -70.0313 GPRESSURE: 462800 29.7139 4.4437 103.644 72.6417 -153.635 -142.328 -30.2085 -311.169 -11.7601 PRESSAVG: 462800 -12.741 -30.2368 -28.5962 -21.4814 -9.86622 -58.1314 9.40976 -55.0182 20.1388 GPRESSAVG: 462800 -12.4423 -30.1344 -28.1242 -21.4757 -9.96381 -58.0461 8.91094 -55.2037 19.9613 TIMING: 462800 CPU: 15029, 0.0324506/step Wall: 15029, 0.0324506/step, 1.43053 hours remaining, 178.539062 MB of memory in use. ENERGY: 462800 229.1233 671.1589 736.0670 40.6840 -153083.2975 13710.8164 37.6747 0.0000 24131.7834 -113525.9899 296.9910 -137657.7733 -113471.0565 298.6238 -81.3032 -45.2270 399386.6132 -0.8228 -0.8150 PRESSURE: 463200 45.9221 -1.00534 10.6595 58.3257 341.549 119.301 84.6475 109.167 297.2 GPRESSURE: 463200 103.063 -118.057 77.7586 -37.9375 353.572 49.9795 -55.7426 258.309 349.103 PRESSAVG: 463200 -3.34532 -23.2071 -25.5899 -6.65943 36.2437 13.4803 -9.86538 61.6241 -20.5746 GPRESSAVG: 463200 -3.99723 -23.7281 -25.4326 -6.22933 36.6818 13.1389 -9.7803 60.5554 -20.6446 TIMING: 463200 CPU: 15041.9, 0.0324681/step Wall: 15041.9, 0.0324681/step, 1.4277 hours remaining, 178.539062 MB of memory in use. ENERGY: 463200 211.9316 691.3070 711.2348 51.0381 -153414.4679 14097.3209 47.2814 0.0000 24185.1337 -113419.2205 297.6476 -137604.3542 -113357.5410 298.2929 228.2237 268.5792 397615.9873 4.1079 4.0133 PRESSURE: 463600 218.641 81.1567 -160.659 30.9668 117.956 56.0258 -210.186 140.398 -157.841 GPRESSURE: 463600 222.246 38.1587 -76.496 -50.9344 146.087 104.309 -240.19 171.472 -87.1911 PRESSAVG: 463600 -8.71354 38.4181 -44.6139 21.6679 34.1855 -20.3042 -24.6217 18.3278 -33.1284 GPRESSAVG: 463600 -8.94596 39.2819 -46.1534 21.2929 34.3687 -19.8477 -24.0634 18.4688 -33.1533 TIMING: 463600 CPU: 15054.9, 0.0324548/step Wall: 15054.9, 0.0324548/step, 1.42351 hours remaining, 178.539062 MB of memory in use. ENERGY: 463600 204.8960 699.8098 715.5259 44.8275 -153166.8702 13777.9418 42.4120 0.0000 24225.2871 -113456.1703 298.1418 -137681.4573 -113396.9845 298.0444 59.5855 93.7143 398237.6257 -2.5522 -2.5768 LDB: ============= START OF LOAD BALANCING ============== 15087.8 LDB: ============== END OF LOAD BALANCING =============== 15087.8 LDB: =============== DONE WITH MIGRATION ================ 15087.8 LDB: ============= START OF LOAD BALANCING ============== 15089.5 LDB: ============== END OF LOAD BALANCING =============== 15089.5 LDB: =============== DONE WITH MIGRATION ================ 15089.5 PRESSURE: 464000 109.884 -11.4438 -7.53684 0.572867 33.0231 110.101 -0.304029 134.832 296.418 GPRESSURE: 464000 96.4345 -65.3981 -0.646519 45.1066 52.5965 127.107 -89.451 179.418 391.848 PRESSAVG: 464000 -36.5877 36.7003 4.53296 18.4127 13.2156 -47.4004 -6.20076 -50.7544 5.63287 GPRESSAVG: 464000 -36.3105 35.638 5.23927 18.3952 12.6261 -46.5073 -5.8501 -50.488 6.21707 TIMING: 464000 CPU: 15067.9, 0.0324643/step Wall: 15067.9, 0.0324643/step, 1.42031 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 464000 234.9942 709.5157 721.8227 41.5013 -153272.4678 13709.1656 42.6454 0.0000 24128.6406 -113684.1821 296.9523 -137812.8227 -113623.7851 297.5070 146.4418 180.2929 395988.0567 -5.9131 -5.8225 PRESSURE: 464400 380.559 187.983 30.0978 179.248 -26.9724 24.1401 80.2144 35.8467 257.699 GPRESSURE: 464400 405.007 251.559 143.561 70.0023 -22.5477 -35.184 76.3398 133.712 330.716 PRESSAVG: 464400 2.74392 13.0874 3.1636 55.5808 -46.7788 -13.0087 16.5003 -33.9457 90.6388 GPRESSAVG: 464400 2.02181 13.6596 1.91178 55.6124 -46.1237 -13.875 17.3568 -32.6951 90.3537 TIMING: 464400 CPU: 15080.9, 0.032464/step Wall: 15080.9, 0.032464/step, 1.41669 hours remaining, 178.539062 MB of memory in use. ENERGY: 464400 208.7309 702.3129 702.5292 33.8067 -153369.9605 13871.4802 38.4040 0.0000 24109.3811 -113703.3155 296.7153 -137812.6965 -113640.2849 297.7635 203.7618 237.7252 396022.6769 15.5346 15.4173 PRESSURE: 464800 -119.971 -93.9323 0.247704 -7.505 -167.014 -138.044 -112.623 -177.083 120.63 GPRESSURE: 464800 -145.406 -53.5914 -28.5476 -131.389 -67.3565 -123.932 -149.11 -131.719 150.552 PRESSAVG: 464800 40.2992 3.50643 30.4932 0.859333 1.9153 19.5541 69.798 -21.6852 -12.5311 GPRESSAVG: 464800 40.3498 4.00142 31.8699 0.442478 2.16784 19.4315 68.7503 -22.8467 -12.3936 TIMING: 464800 CPU: 15093.9, 0.0324549/step Wall: 15093.9, 0.0324549/step, 1.41269 hours remaining, 178.539062 MB of memory in use. ENERGY: 464800 231.2738 676.2638 711.5697 42.2184 -153650.1327 13862.2267 40.1257 0.0000 24281.9906 -113804.4640 298.8396 -138086.4546 -113749.2776 297.2013 -55.4517 -20.7368 396883.8964 9.8944 10.0413 PRESSURE: 465200 -70.2456 -121.159 -103.031 -126.161 306.199 -28.8154 -16.3104 -78.5982 -211.482 GPRESSURE: 465200 -31.5983 -106.094 -178.745 -176.415 356.007 36.9047 6.35783 -93.9619 -192.597 PRESSAVG: 465200 -104.474 4.78486 -9.20169 -10.8186 63.3872 23.3193 -18.9588 0.78304 -10.8553 GPRESSAVG: 465200 -104.536 4.05634 -9.12538 -10.1693 63.4844 23.5548 -19.383 0.289314 -10.565 TIMING: 465200 CPU: 15106.9, 0.03245/step Wall: 15106.9, 0.03245/step, 1.40887 hours remaining, 178.539062 MB of memory in use. ENERGY: 465200 219.8814 693.1540 723.3878 35.2157 -153422.9724 13806.9282 43.1766 0.0000 24128.5819 -113772.6467 296.9516 -137901.2286 -113713.0681 297.3238 8.1573 43.9373 397482.3602 -17.3140 -17.2056 PRESSURE: 465600 -40.306 95.9432 249.67 58.4312 101.854 -144.916 217.618 -183.954 198.603 GPRESSURE: 465600 37.2353 62.4496 163.211 59.6542 153.854 -202.312 186.042 -141.514 163.417 PRESSAVG: 465600 -33.4423 -3.29838 -56.296 -27.4859 48.6617 -43.1173 -24.104 -38.2279 -12.5966 GPRESSAVG: 465600 -32.7098 -3.88441 -55.8846 -27.3358 48.2409 -43.2611 -24.9962 -37.9228 -13.0627 TIMING: 465600 CPU: 15119.8, 0.0324532/step Wall: 15119.8, 0.0324532/step, 1.4054 hours remaining, 178.539062 MB of memory in use. ENERGY: 465600 223.0615 680.4852 716.9504 43.6758 -153702.8247 13889.4636 45.1965 0.0000 24205.6413 -113898.3504 297.9000 -138103.9917 -113844.2178 297.2534 86.7172 118.1687 396937.6340 0.8742 0.8228 LDB: ============= START OF LOAD BALANCING ============== 15152.8 LDB: ============== END OF LOAD BALANCING =============== 15152.8 LDB: =============== DONE WITH MIGRATION ================ 15152.8 LDB: ============= START OF LOAD BALANCING ============== 15154.4 LDB: ============== END OF LOAD BALANCING =============== 15154.4 LDB: =============== DONE WITH MIGRATION ================ 15154.4 PRESSURE: 466000 327.571 18.5352 -96.669 -2.65602 59.0464 -66.4358 -114.148 -27.5134 -12.2092 GPRESSURE: 466000 350.049 -10.863 -97.5743 31.8217 90.3303 -40.5129 -107.73 -37.0442 45.7474 PRESSAVG: 466000 -37.7813 13.1923 26.1813 35.4076 -12.8364 -35.6051 31.9111 -7.61612 72.3266 GPRESSAVG: 466000 -37.7332 14.0117 25.5321 34.9066 -12.5603 -36.4011 32.0658 -7.4803 72.2919 TIMING: 466000 CPU: 15132.8, 0.0324484/step Wall: 15132.8, 0.0324484/step, 1.40159 hours remaining, 178.539062 MB of memory in use. ENERGY: 466000 220.5088 672.6524 709.0116 36.4767 -153981.8725 14128.9808 41.5326 0.0000 24233.5999 -113939.1096 298.2441 -138172.7096 -113880.2046 297.3818 124.8028 162.0422 398411.8536 7.2363 7.3328 PRESSURE: 466400 107.431 -43.5145 -103.611 -85.3368 -16.0093 -197.696 -108.47 -202.251 187.659 GPRESSURE: 466400 60.4601 -39.8059 -100.861 -170.087 78.9266 -188.382 -74.8204 -135.351 235.773 PRESSAVG: 466400 -5.31115 33.008 28.7971 19.9724 9.15201 -12.3924 45.8982 -5.6704 -22.1965 GPRESSAVG: 466400 -5.20688 32.7254 28.81 19.8222 9.52124 -11.7746 47.2199 -5.95984 -22.4993 TIMING: 466400 CPU: 15145.8, 0.0324452/step Wall: 15145.8, 0.0324452/step, 1.39785 hours remaining, 178.539062 MB of memory in use. ENERGY: 466400 217.7074 697.5369 728.8592 33.1570 -153583.8999 13993.8925 49.1121 0.0000 23958.7566 -113904.8781 294.8616 -137863.6347 -113845.6605 295.7114 93.0270 125.0532 398832.4506 -6.1185 -6.0617 PRESSURE: 466800 84.5234 20.5293 153.137 56.6037 -193.28 -91.2593 199.226 -130.283 -133.721 GPRESSURE: 466800 85.732 -39.7273 118.734 -82.3018 -143.719 -48.8527 232.347 -183.544 -63.6116 PRESSAVG: 466800 25.869 6.04742 30.4542 -10.7636 22.5794 -33.7809 19.9705 4.73812 -21.909 GPRESSAVG: 466800 26.4337 5.03642 31.0372 -10.3928 22.4151 -33.5656 19.6002 5.6367 -21.721 TIMING: 466800 CPU: 15158.8, 0.0324531/step Wall: 15158.8, 0.0324531/step, 1.39458 hours remaining, 178.539062 MB of memory in use. ENERGY: 466800 225.6826 699.2568 724.0472 44.7359 -153617.4509 13826.4680 46.9643 0.0000 24306.4975 -113743.7988 299.1412 -138050.2963 -113685.6876 297.3157 -80.8260 -40.5330 398354.8931 8.8465 9.0426 PRESSURE: 467200 96.8948 21.1915 132.124 -23.0691 4.71121 -222.637 92.7879 -71.491 313.858 GPRESSURE: 467200 86.5854 -96.2267 123.099 69.7548 37.5738 -213.496 48.5075 -121.303 369.254 PRESSAVG: 467200 -55.4063 10.2191 16.5782 -2.39762 50.5962 -10.9451 25.9938 -0.39545 25.5266 GPRESSAVG: 467200 -56.117 11.3233 17.0821 -0.856632 50.5798 -12.792 24.2692 -0.503058 25.5853 TIMING: 467200 CPU: 15171.8, 0.0324428/step Wall: 15171.8, 0.0324428/step, 1.39053 hours remaining, 178.539062 MB of memory in use. ENERGY: 467200 238.2041 692.2885 728.2793 36.2925 -153275.3634 13981.7403 45.3931 0.0000 23958.9873 -113594.1784 294.8644 -137553.1657 -113530.6585 297.4363 138.4880 164.4709 398633.4900 6.9055 6.6827 PRESSURE: 467600 -202.113 -49.6232 248.612 -36.1287 304.837 -7.95544 254.893 -78.3106 15.3938 GPRESSURE: 467600 -105.009 6.50462 342.14 -8.99582 364.883 45.1958 216.657 -140.457 -39.5644 PRESSAVG: 467600 -87.5332 -46.7884 8.13907 -25.0341 57.247 -11.9789 49.0725 -21.0619 29.9866 GPRESSAVG: 467600 -87.1601 -46.547 6.65031 -26.1779 57.0313 -10.1867 50.7599 -21.9398 29.4294 TIMING: 467600 CPU: 15184.7, 0.0324481/step Wall: 15184.7, 0.0324481/step, 1.38715 hours remaining, 178.539062 MB of memory in use. ENERGY: 467600 243.5100 704.0539 717.8930 41.6597 -153361.0635 13975.3584 47.9913 0.0000 24209.3411 -113421.2561 297.9455 -137630.5972 -113361.3991 297.7995 39.3725 73.4365 399027.6605 -0.0999 -0.2331 LDB: ============= START OF LOAD BALANCING ============== 15217.7 LDB: ============== END OF LOAD BALANCING =============== 15217.7 LDB: =============== DONE WITH MIGRATION ================ 15217.7 LDB: ============= START OF LOAD BALANCING ============== 15219.3 LDB: ============== END OF LOAD BALANCING =============== 15219.3 LDB: =============== DONE WITH MIGRATION ================ 15219.3 PRESSURE: 468000 -93.8905 -59.7622 291.868 -29.8033 -15.7889 112.168 271.069 99.0118 327.234 GPRESSURE: 468000 -107.173 -108.091 292.445 -39.6435 31.9236 36.2075 321.148 66.4135 391.135 PRESSAVG: 468000 34.0894 -8.23934 14.1185 8.76987 -35.2955 53.7526 34.329 48.3506 3.74135 GPRESSAVG: 468000 33.7293 -9.89097 13.9108 9.56117 -35.1582 53.9192 33.6753 48.0152 3.98186 TIMING: 468000 CPU: 15197.7, 0.0324591/step Wall: 15197.7, 0.0324591/step, 1.38402 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468000 238.3820 707.0903 717.7043 51.8947 -153326.1346 13951.2534 41.8661 0.0000 24134.6088 -113483.3350 297.0258 -137617.9439 -113424.0567 297.8604 72.5182 105.2952 399135.8834 0.8451 0.8510 PRESSURE: 468400 -0.645351 -34.8558 -172.071 -0.647621 -133.905 38.1595 -153.877 60.5084 -157.349 GPRESSURE: 468400 37.2017 -111.635 -252.872 20.6285 -160.298 -66.2361 -174.088 179.955 -65.8926 PRESSAVG: 468400 -11.216 -3.44012 -1.26413 18.0176 -21.3065 60.725 14.9439 63.2812 14.5836 GPRESSAVG: 468400 -10.9494 -3.08671 0.493246 17.0463 -20.8898 59.619 14.7689 64.0362 14.255 TIMING: 468400 CPU: 15210.7, 0.0324132/step Wall: 15210.7, 0.0324132/step, 1.37846 hours remaining, 178.539062 MB of memory in use. ENERGY: 468400 225.2517 707.4092 721.6687 44.9349 -152795.9995 13575.9923 41.2966 0.0000 24170.4896 -113308.9565 297.4674 -137479.4461 -113254.3246 298.0013 -97.2997 -62.9963 398586.4497 -5.9797 -5.8614 PRESSURE: 468800 -66.9054 30.5046 -24.0545 1.13114 -171.169 68.6779 -54.0089 21.9063 85.2709 GPRESSURE: 468800 -26.4975 123.23 58.3812 -105.907 -138.534 -1.39158 -52.3997 97.1804 127.756 PRESSAVG: 468800 51.4124 20.7781 -0.855817 20.5551 -34.5829 36.5527 -4.88496 42.708 -6.51648 GPRESSAVG: 468800 51.2227 20.7307 -0.646184 20.9652 -33.8944 36.5397 -6.12276 42.6147 -6.75857 TIMING: 468800 CPU: 15223.7, 0.0324228/step Wall: 15223.7, 0.0324228/step, 1.37527 hours remaining, 178.539062 MB of memory in use. ENERGY: 468800 225.6947 681.1170 733.1969 33.4855 -152981.9387 13581.8092 43.4675 0.0000 24299.8099 -113383.3581 299.0589 -137683.1679 -113326.0619 298.7696 -50.9344 -12.4253 397700.6247 3.4377 3.5233 PRESSURE: 469200 -99.839 46.913 71.4318 24.1423 -115.735 51.0469 25.0424 127.359 -290.28 GPRESSURE: 469200 -113.912 -68.971 132.537 59.7429 -75.5999 133.773 12.0778 152.084 -209.433 PRESSAVG: 469200 0.0989741 -15.5061 -0.192579 -2.07842 -17.6054 58.5059 27.9821 51.1743 36.2068 GPRESSAVG: 469200 0.845818 -15.3774 0.608482 -1.85444 -18.1691 59.511 28.3826 51.0941 36.2886 TIMING: 469200 CPU: 15236.6, 0.0324241/step Wall: 15236.6, 0.0324241/step, 1.37172 hours remaining, 178.539062 MB of memory in use. ENERGY: 469200 241.7644 650.3544 721.0342 38.7500 -152810.2257 13690.7208 44.4055 0.0000 24198.1192 -113225.0772 297.8074 -137423.1964 -113173.0866 298.4494 -168.6182 -132.9816 401221.8422 6.2335 6.3218 PRESSURE: 469600 196.971 29.4169 -82.9062 78.1786 -19.1237 -103.495 -2.89963 -146.434 105.424 GPRESSURE: 469600 206.258 -16.8922 -80.9852 135.14 75.7865 -214.423 33.3111 -36.3861 111.951 PRESSAVG: 469600 -0.64438 -26.3929 -21.2968 -50.899 4.9557 -31.4503 -50.8235 -15.8799 19.097 GPRESSAVG: 469600 -1.39503 -25.6295 -22.8301 -52.6657 5.01081 -32.0416 -51.43 -16.3156 19.8611 TIMING: 469600 CPU: 15249.6, 0.0324376/step Wall: 15249.6, 0.0324376/step, 1.36869 hours remaining, 178.539062 MB of memory in use. ENERGY: 469600 223.4404 692.5157 722.2164 42.4086 -153062.2414 13954.2413 51.5680 0.0000 24041.1434 -113334.7076 295.8755 -137375.8510 -113271.2437 298.6447 94.4239 131.3316 399714.6795 7.8028 7.8256 LDB: ============= START OF LOAD BALANCING ============== 15282.5 LDB: ============== END OF LOAD BALANCING =============== 15282.5 LDB: =============== DONE WITH MIGRATION ================ 15282.5 LDB: ============= START OF LOAD BALANCING ============== 15284.1 LDB: ============== END OF LOAD BALANCING =============== 15284.1 LDB: =============== DONE WITH MIGRATION ================ 15284.1 PRESSURE: 470000 -191.859 -94.4513 -30.6426 -109.312 80.6399 81.8168 -11.7415 37.2349 -156.483 GPRESSURE: 470000 -124.188 -110.317 3.99241 -104.497 101.953 61.8324 -60.8717 -47.3445 -143.185 PRESSAVG: 470000 70.1523 -42.8227 -29.3116 -22.5927 62.454 12.593 -0.673051 53.1635 -111.319 GPRESSAVG: 470000 70.5284 -42.9378 -28.3901 -21.4513 62.7386 12.25 -0.182722 53.3759 -112.163 TIMING: 470000 CPU: 15262.6, 0.0324512/step Wall: 15262.6, 0.0324512/step, 1.36565 hours remaining, 178.539062 MB of memory in use. ENERGY: 470000 243.6887 703.6522 724.3017 35.6114 -153228.0881 13835.2824 46.7440 0.0000 24286.3267 -113352.4810 298.8930 -137638.8077 -113294.6967 299.0081 -89.2340 -55.1398 398996.9184 7.0959 7.0347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 470400 -1.39505 45.235 59.4654 -45.3305 -168.147 -24.778 72.0847 -8.88285 -44.8805 GPRESSURE: 470400 -0.966146 19.5492 18.6166 -25.822 -67.3576 -47.9918 93.6436 67.2942 -41.9702 PRESSAVG: 470400 -19.0824 5.92974 -70.5543 18.1999 13.6122 -3.34599 -42.0459 -9.94705 14.5244 GPRESSAVG: 470400 -18.8153 5.34044 -71.1966 17.3925 13.5163 -3.91832 -41.7126 -10.123 14.5794 TIMING: 470400 CPU: 15275.6, 0.0326179/step Wall: 15275.6, 0.0326179/step, 1.36905 hours remaining, 178.539062 MB of memory in use. ENERGY: 470400 207.3667 680.3345 726.3697 38.2988 -152457.0075 13518.4243 39.7667 0.0000 24078.5944 -113167.8525 296.3364 -137246.4469 -113110.7790 299.1150 -71.4743 -36.7646 399071.6600 3.0181 3.0935 PRESSURE: 470800 -16.4793 -79.928 132.298 -40.1676 58.4592 -268.289 112.616 -317.206 -132.265 GPRESSURE: 470800 -23.2907 -24.7629 141.881 -95.6332 27.4086 -341.619 19.9602 -307.814 2.77304 PRESSAVG: 470800 -37.2064 -11.696 22.2072 -29.9631 3.54364 -40.1807 9.42854 -16.7652 1.69804 GPRESSAVG: 470800 -37.2532 -11.5132 23.1132 -29.916 3.10648 -39.164 8.98578 -16.4509 1.98606 TIMING: 470800 CPU: 15288.6, 0.0324435/step Wall: 15288.6, 0.0324435/step, 1.35812 hours remaining, 178.539062 MB of memory in use. ENERGY: 470800 232.5596 652.1655 732.4020 40.1884 -153124.9591 13864.4031 37.0634 0.0000 24137.8540 -113428.3231 297.0657 -137566.1771 -113377.5531 298.2875 -30.0951 2.2970 399946.0456 -10.6549 -10.7202 PRESSURE: 471200 171.195 -108.23 -217.433 -222.117 -95.309 -38.4824 -133.695 52.9297 -32.4383 GPRESSURE: 471200 112.317 -43.2159 -264.634 -301.287 -41.2741 54.1681 -172.075 23.8343 71.3093 PRESSAVG: 471200 10.4453 57.2663 16.2885 29.0121 -15.8918 -51.8459 17.4402 -11.5244 15.3214 GPRESSAVG: 471200 9.97766 57.5406 15.6205 30.2147 -15.2137 -51.1709 18.0452 -12.9382 14.8249 TIMING: 471200 CPU: 15301.6, 0.0324446/step Wall: 15301.6, 0.0324446/step, 1.35456 hours remaining, 178.539062 MB of memory in use. ENERGY: 471200 238.7945 681.0136 712.7809 39.0210 -152917.3219 13771.6303 44.8765 0.0000 24274.4573 -113154.7477 298.7469 -137429.2051 -113096.7623 299.0181 14.4826 47.4506 399172.0200 3.2916 3.1963 PRESSURE: 471600 80.019 -63.9244 153.107 -71.8768 -130.684 72.5819 129.663 -14.774 -12.2923 GPRESSURE: 471600 168.284 -39.0814 192.761 -125.542 -91.0282 115.476 158.718 -30.4025 -30.7304 PRESSAVG: 471600 -23.7882 -1.23699 19.5036 2.7735 34.7969 -48.5912 17.0473 -62.256 -1.11529 GPRESSAVG: 471600 -23.2898 -1.42045 18.9152 2.03511 34.9639 -48.2537 16.6039 -61.4368 -1.72557 TIMING: 471600 CPU: 15314.6, 0.0324608/step Wall: 15314.6, 0.0324608/step, 1.35163 hours remaining, 178.539062 MB of memory in use. ENERGY: 471600 237.7287 674.9127 729.8109 43.4339 -153110.7523 13834.6899 43.9173 0.0000 24237.9238 -113308.3351 298.2973 -137546.2589 -113252.2653 299.2694 -20.9856 15.5083 398392.1626 3.2978 3.3162 LDB: ============= START OF LOAD BALANCING ============== 15347.5 LDB: ============== END OF LOAD BALANCING =============== 15347.5 LDB: =============== DONE WITH MIGRATION ================ 15347.5 LDB: ============= START OF LOAD BALANCING ============== 15349.1 LDB: ============== END OF LOAD BALANCING =============== 15349.1 LDB: =============== DONE WITH MIGRATION ================ 15349.1 PRESSURE: 472000 210.348 103.877 -64.9652 148.613 -224.375 -7.98866 -53.1301 -11.8275 168.602 GPRESSURE: 472000 280.956 30.1091 -40.2197 189.004 -216.858 -2.55012 -1.11269 -5.49625 203.042 PRESSAVG: 472000 22.064 -25.1521 -23.2165 -20.855 -20.1691 -17.1749 -10.3167 -41.5575 -12.5975 GPRESSAVG: 472000 22.0408 -25.3504 -21.8849 -19.5522 -20.641 -18.0765 -9.38861 -41.1708 -11.8091 TIMING: 472000 CPU: 15327.5, 0.032445/step Wall: 15327.5, 0.032445/step, 1.34737 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 472000 234.7634 634.4895 716.2122 36.5542 -153291.9326 13959.5126 40.8217 0.0000 24343.0792 -113326.4997 299.5914 -137669.5789 -113265.0649 298.4985 51.5250 89.0467 398542.2130 -3.5675 -3.4698 PRESSURE: 472400 110.208 213.176 155.592 200.816 187.117 67.2614 168.965 35.6589 310.873 GPRESSURE: 472400 118.639 218.892 47.286 71.1253 233.113 138.101 182.532 39.7788 362.046 PRESSAVG: 472400 17.2196 16.151 36.7159 25.5695 3.82158 -29.8136 37.1785 -38.1284 -43.9958 GPRESSAVG: 472400 16.5521 15.5053 35.6752 24.7038 4.49029 -29.9025 37.009 -38.7095 -44.1277 TIMING: 472400 CPU: 15340.5, 0.0324502/step Wall: 15340.5, 0.0324502/step, 1.34398 hours remaining, 178.539062 MB of memory in use. ENERGY: 472400 220.9707 660.2030 731.0025 36.4721 -153235.5470 13987.6968 46.0178 0.0000 24237.6771 -113315.5070 298.2943 -137553.1841 -113264.4668 298.5242 202.7322 237.9324 398296.7312 -7.6515 -7.6951 PRESSURE: 472800 64.0108 32.1504 28.5295 23.3126 53.8665 9.98713 -15.878 -17.623 67.5727 GPRESSURE: 472800 67.6243 29.3541 33.2589 39.6928 120.829 107.376 -43.531 -110.666 96.9656 PRESSAVG: 472800 12.0436 67.8365 -9.98075 68.6737 -26.5659 -15.3003 -25.165 -40.143 -0.804436 GPRESSAVG: 472800 12.2693 68.1378 -9.55381 70.0425 -25.7805 -16.0593 -26.3088 -39.3822 -1.16058 TIMING: 472800 CPU: 15353.5, 0.0324442/step Wall: 15353.5, 0.0324442/step, 1.34013 hours remaining, 178.539062 MB of memory in use. ENERGY: 472800 198.2300 638.0236 720.7741 39.4672 -153025.6671 13894.5708 37.5848 0.0000 24289.4879 -113207.5288 298.9319 -137497.0166 -113147.7536 298.8601 61.8167 95.1397 400266.2508 -5.1089 -4.8906 PRESSURE: 473200 -20.7871 121.641 -167.998 93.8144 -10.8514 -0.617241 -206.001 37.9197 -79.5356 GPRESSURE: 473200 55.265 179.488 -232.666 66.0643 49.781 -12.979 -213.342 54.0423 -114.606 PRESSAVG: 473200 -32.5833 18.7958 12.8153 -22.0973 33.4399 -19.192 22.3617 6.31181 34.9222 GPRESSAVG: 473200 -32.5598 19.4747 11.6318 -23.6771 33.742 -18.5476 23.2202 6.27996 34.239 TIMING: 473200 CPU: 15366.5, 0.0324422/step Wall: 15366.5, 0.0324422/step, 1.33644 hours remaining, 178.539062 MB of memory in use. ENERGY: 473200 244.0261 649.3919 720.2843 33.1345 -152789.7232 13775.7572 39.7630 0.0000 24380.3266 -112947.0397 300.0499 -137327.3663 -112885.1161 299.6285 -37.0580 -3.1867 400595.2099 11.9263 11.8071 PRESSURE: 473600 67.8213 20.3351 47.4949 25.5714 -345.229 193.995 16.3723 170.651 -199.378 GPRESSURE: 473600 46.2711 -58.768 78.7018 43.4757 -253.134 220.563 3.15193 69.0298 -185.382 PRESSAVG: 473600 -36.1105 -15.5373 6.76292 -2.42976 0.296694 6.06747 -8.91645 14.6073 13.6732 GPRESSAVG: 473600 -35.5513 -16.8331 7.03214 -1.90369 -1.13164 6.94663 -8.86616 15.1751 14.4967 TIMING: 473600 CPU: 15379.5, 0.0324355/step Wall: 15379.5, 0.0324355/step, 1.33256 hours remaining, 178.539062 MB of memory in use. ENERGY: 473600 249.3736 678.1845 722.8841 33.6654 -152635.5238 13461.8289 39.0065 0.0000 24336.4847 -113114.0962 299.5103 -137450.5809 -113052.7173 299.3948 -158.9286 -130.7483 399477.0457 -7.3802 -7.3954 LDB: ============= START OF LOAD BALANCING ============== 15412.4 LDB: ============== END OF LOAD BALANCING =============== 15412.4 LDB: =============== DONE WITH MIGRATION ================ 15412.4 LDB: ============= START OF LOAD BALANCING ============== 15414 LDB: ============== END OF LOAD BALANCING =============== 15414 LDB: =============== DONE WITH MIGRATION ================ 15414 PRESSURE: 474000 76.857 -83.3131 50.8674 -29.0513 93.1061 209.763 94.5974 186.369 -87.3345 GPRESSURE: 474000 138.256 -1.73895 46.0357 -45.8797 108.738 187.598 -42.0609 297.284 -68.1486 PRESSAVG: 474000 -36.5489 -17.8146 7.50691 -24.7776 -36.8313 20.7668 -5.00991 36.6496 55.7877 GPRESSAVG: 474000 -37.1338 -16.0848 6.94389 -25.0869 -36.2261 20.3823 -4.13417 36.2116 55.754 TIMING: 474000 CPU: 15392.4, 0.0324737/step Wall: 15392.4, 0.0324737/step, 1.33052 hours remaining, 178.539062 MB of memory in use. ENERGY: 474000 239.1569 687.5617 715.0963 44.4755 -153013.9867 13743.2616 41.4648 0.0000 24459.7270 -113083.2429 301.0270 -137542.9699 -113027.1907 299.3407 27.5429 59.6150 398791.8701 -5.8642 -5.8686 PRESSURE: 474400 -15.3474 38.1687 112.855 55.1828 33.0033 79.0267 167.56 91.2628 -248.316 GPRESSURE: 474400 6.89816 25.9317 -6.34614 116.369 58.6393 68.5267 214.556 88.9108 -197.745 PRESSAVG: 474400 -5.88317 -55.4231 -36.3773 -20.9157 28.1432 9.80819 -15.5013 14.6915 6.49297 GPRESSAVG: 474400 -5.26569 -56.5042 -35.4027 -21.4653 27.9302 9.25793 -16.5142 15.0578 6.75796 TIMING: 474400 CPU: 15405.4, 0.0324551/step Wall: 15405.4, 0.0324551/step, 1.32615 hours remaining, 178.539062 MB of memory in use. ENERGY: 474400 239.5864 660.6352 729.0012 34.9717 -153211.1080 13805.9538 42.5273 0.0000 24625.7492 -113072.6831 303.0703 -137698.4323 -113011.4338 300.2607 -76.8868 -44.0691 399275.7067 9.5843 9.8075 PRESSURE: 474800 21.3454 -244.605 -63.711 -231.343 288.234 102.977 -16.4084 112.188 -60.3251 GPRESSURE: 474800 32.3093 -233.666 -193.65 -156.578 315.223 184.283 146.447 102.725 4.47166 PRESSAVG: 474800 47.3982 66.3126 -4.37155 53.6061 -34.8614 32.7327 -19.5828 -3.04425 -41.4034 GPRESSAVG: 474800 46.7965 66.4646 -4.24409 53.4548 -34.1003 31.7254 -19.4607 -2.27152 -40.9058 TIMING: 474800 CPU: 15418.4, 0.0324563/step Wall: 15418.4, 0.0324563/step, 1.3226 hours remaining, 178.539062 MB of memory in use. ENERGY: 474800 245.1786 655.1985 725.6644 43.9813 -153080.5809 13826.9522 39.8448 0.0000 24352.0298 -113191.7312 299.7016 -137543.7611 -113137.7299 300.1127 83.0846 117.3346 398747.2164 -9.6222 -9.4032 PRESSURE: 475200 68.1594 34.6879 -26.0904 12.6362 15.1883 -16.3378 0.688841 44.8626 -48.3488 GPRESSURE: 475200 140.516 -15.3417 -82.6346 114.223 16.0121 84.7542 -31.8007 -45.6305 -15.5459 PRESSAVG: 475200 41.4225 0.0840651 -15.106 -9.21029 -45.6315 -15.8091 -4.55137 8.59886 3.63387 GPRESSAVG: 475200 42.5044 0.0803925 -14.3145 -7.84415 -46.2154 -13.0746 -5.29319 7.25736 2.81509 TIMING: 475200 CPU: 15431.4, 0.0324563/step Wall: 15431.4, 0.0324563/step, 1.31899 hours remaining, 178.539062 MB of memory in use. ENERGY: 475200 225.0295 645.4425 723.7922 35.5573 -153240.6096 13815.1057 44.0300 0.0000 24541.1933 -113210.4590 302.0296 -137751.6524 -113152.6594 299.6815 11.6663 46.9941 399203.5169 -0.1917 -0.2986 PRESSURE: 475600 180.066 -19.3431 30.6088 8.33774 299.704 -49.9523 50.1918 -140.129 244.662 GPRESSURE: 475600 240.145 10.3907 79.7357 -116.52 322.266 70.5818 82.9547 -172.139 275.512 PRESSAVG: 475600 31.5029 -55.0355 -70.5771 -30.8634 -35.9742 65.3367 -34.1605 31.5924 -12.5694 GPRESSAVG: 475600 30.1437 -55.2891 -71.0874 -32.1638 -35.6022 63.7899 -34.0803 32.1445 -11.8046 TIMING: 475600 CPU: 15444.4, 0.0324667/step Wall: 15444.4, 0.0324667/step, 1.3158 hours remaining, 178.539062 MB of memory in use. ENERGY: 475600 225.3345 692.0250 726.7113 37.2156 -153302.4456 14039.3282 38.0956 0.0000 24341.9655 -113201.7700 299.5777 -137543.7355 -113143.6964 298.9853 241.4771 279.3078 399287.7792 -5.6803 -5.7544 LDB: ============= START OF LOAD BALANCING ============== 15477.3 LDB: ============== END OF LOAD BALANCING =============== 15477.3 LDB: =============== DONE WITH MIGRATION ================ 15477.3 LDB: ============= START OF LOAD BALANCING ============== 15478.9 LDB: ============== END OF LOAD BALANCING =============== 15478.9 LDB: =============== DONE WITH MIGRATION ================ 15478.9 PRESSURE: 476000 -193.246 -123.081 -263.595 -100.817 -41.9333 30.2337 -238.964 28.5491 -183.612 GPRESSURE: 476000 -128.147 -121.061 -372.732 -33.4004 -26.0048 68.0159 -211.939 44.1959 -170.855 PRESSAVG: 476000 4.75766 5.33772 -13.928 -22.3046 14.0058 2.98369 -18.2068 -12.912 -13.4437 GPRESSAVG: 476000 5.06112 5.09628 -14.4005 -21.5577 13.7618 2.66727 -17.8649 -12.3589 -13.8211 TIMING: 476000 CPU: 15457.4, 0.0324827/step Wall: 15457.4, 0.0324827/step, 1.31284 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 476000 222.8475 711.7672 707.6219 40.3310 -152648.0871 13486.8582 42.1697 0.0000 24403.0565 -113033.4349 300.3296 -137436.4915 -112971.2695 299.2267 -139.5969 -108.3355 398912.1455 1.7733 1.6673 PRESSURE: 476400 -11.687 36.7626 -54.1115 65.3507 246.87 114.998 -85.7828 149.71 323.735 GPRESSURE: 476400 -16.5484 101.265 17.3039 44.6455 330.603 170.432 -123.462 128.977 357.196 PRESSAVG: 476400 32.8083 -16.2535 -8.50784 -18.4409 2.90915 -7.54468 -15.4225 11.0549 -46.015 GPRESSAVG: 476400 32.9255 -16.2863 -7.54013 -19.0093 3.49069 -7.32703 -15.5786 10.7 -46.4772 TIMING: 476400 CPU: 15470.4, 0.0324616/step Wall: 15470.4, 0.0324616/step, 1.30838 hours remaining, 178.539062 MB of memory in use. ENERGY: 476400 257.0358 682.0072 716.8809 44.1450 -153344.7307 14036.0939 37.3533 0.0000 24348.1405 -113223.0742 299.6537 -137571.2147 -113165.8819 299.0623 186.3061 223.7503 396754.3030 -3.4325 -3.3537 PRESSURE: 476800 106.062 128.492 121.777 -2.80371 -168.831 -121.861 78.8917 -82.4686 -8.40183 GPRESSURE: 476800 149.946 142.909 158.348 -23.449 -183.089 -201.612 -32.8881 -37.838 53.0481 PRESSAVG: 476800 48.4703 18.3301 23.8732 -17.5826 -33.9662 -16.6326 28.544 -0.288052 -2.30912 GPRESSAVG: 476800 48.5551 18.3136 22.161 -17.5879 -33.8058 -16.7381 28.9264 -0.985064 -2.30307 TIMING: 476800 CPU: 15483.3, 0.0324639/step Wall: 15483.3, 0.0324639/step, 1.30487 hours remaining, 178.539062 MB of memory in use. ENERGY: 476800 240.0887 702.9720 717.3021 38.2745 -152851.4759 13646.3617 46.4143 0.0000 24187.3319 -113272.7307 297.6747 -137460.0626 -113213.8729 299.3900 -23.7236 6.6350 398341.6763 4.0650 4.1488 PRESSURE: 477200 13.5963 -146.393 -130.314 -71.8233 -286.254 33.6798 -50.1316 34.2814 -334.386 GPRESSURE: 477200 -14.1861 -93.5869 -172.817 -64.2141 -265.245 76.5148 39.5015 24.8096 -235.282 PRESSAVG: 477200 46.323 -48.9847 -41.3609 -29.3381 -18.1609 7.19765 -32.4243 9.09422 -20.2657 GPRESSAVG: 477200 47.0629 -48.2191 -39.9643 -29.0087 -18.7144 7.55544 -32.767 8.77308 -20.277 TIMING: 477200 CPU: 15496.3, 0.0324508/step Wall: 15496.3, 0.0324508/step, 1.30074 hours remaining, 178.539062 MB of memory in use. ENERGY: 477200 240.9821 698.0619 710.1006 34.9182 -152664.4876 13434.2286 40.0965 0.0000 24490.0063 -113016.0935 301.3997 -137506.0997 -112959.7343 299.8615 -202.3479 -171.5709 398433.3282 2.6321 2.6905 PRESSURE: 477600 -3.07996 -20.6062 -65.956 -11.9018 53.0465 47.8569 -8.73589 19.8308 -5.60727 GPRESSURE: 477600 50.3621 21.2481 -74.228 -56.8218 87.1742 75.6194 -81.5683 -19.9654 0.576889 PRESSAVG: 477600 43.2771 3.30027 24.5757 31.2094 45.0274 -4.28289 10.9282 -8.70161 -55.9906 GPRESSAVG: 477600 42.7921 2.40012 25.0788 31.0798 45.1787 -4.66159 11.4115 -7.84123 -55.3469 TIMING: 477600 CPU: 15509.3, 0.0324529/step Wall: 15509.3, 0.0324529/step, 1.29722 hours remaining, 178.539062 MB of memory in use. ENERGY: 477600 236.6516 684.0859 707.9182 39.9900 -152769.7109 13643.8944 52.8953 0.0000 24354.9544 -113049.3210 299.7376 -137404.2754 -112993.2091 300.8022 14.7864 46.0377 399273.3430 10.7713 10.8746 LDB: ============= START OF LOAD BALANCING ============== 15542.2 LDB: ============== END OF LOAD BALANCING =============== 15542.2 LDB: =============== DONE WITH MIGRATION ================ 15542.2 LDB: ============= START OF LOAD BALANCING ============== 15543.9 LDB: ============== END OF LOAD BALANCING =============== 15543.9 LDB: =============== DONE WITH MIGRATION ================ 15543.9 PRESSURE: 478000 13.3227 -100.803 -13.4272 -32.7136 234.119 310.527 35.1091 205.86 128.936 GPRESSURE: 478000 42.0573 -110.413 119.773 -49.3592 234.924 232.241 18.0604 200.084 200.19 PRESSAVG: 478000 -67.2402 -40.8029 -92.2841 -30.8392 -7.13298 -31.7017 -61.3424 -30.4337 62.9231 GPRESSAVG: 478000 -66.4626 -40.5781 -92.433 -30.4123 -7.12652 -31.4876 -61.4794 -30.3348 62.6309 TIMING: 478000 CPU: 15522.3, 0.0324807/step Wall: 15522.3, 0.0324807/step, 1.29472 hours remaining, 178.539062 MB of memory in use. ENERGY: 478000 258.0128 687.3815 714.2411 36.1752 -153186.9795 13998.4400 45.9282 0.0000 24239.2342 -113207.5664 298.3134 -137446.8007 -113149.6567 299.2751 125.4591 159.0574 398227.5832 -3.8167 -3.6527 PRESSURE: 478400 229.714 -30.134 81.7964 1.6994 -73.5801 -238.971 70.8775 -225.327 -87.3856 GPRESSURE: 478400 266.899 -55.6754 63.6968 26.731 -91.0352 -187.314 89.1074 -112.261 -0.496924 PRESSAVG: 478400 -18.4292 28.036 14.1987 39.317 -3.11212 42.6706 1.03905 7.01119 1.70697 GPRESSAVG: 478400 -18.3999 28.7018 13.452 39.0372 -2.91216 42.0886 0.433016 7.949 1.74445 TIMING: 478400 CPU: 15535.3, 0.0324555/step Wall: 15535.3, 0.0324555/step, 1.29011 hours remaining, 178.539062 MB of memory in use. ENERGY: 478400 253.8680 680.8897 717.3681 44.2740 -153139.6402 13855.1751 43.8426 0.0000 24472.9578 -113071.2649 301.1899 -137544.2227 -113014.5762 299.1545 22.9160 58.4555 399238.4545 -6.6115 -6.5225 PRESSURE: 478800 -92.9658 -174.126 -96.107 -136.181 -150.952 99.8327 -82.8703 57.686 -33.5717 GPRESSURE: 478800 -47.083 -118.886 -166.904 -75.1108 -121.604 113.387 -123.853 11.8568 4.34952 PRESSAVG: 478800 24.7623 -30.5643 8.76335 -26.5774 2.4606 53.7791 3.45722 12.1969 -10.334 GPRESSAVG: 478800 24.8011 -30.876 8.6405 -26.5925 3.30105 54.3471 3.54927 11.1921 -10.5659 TIMING: 478800 CPU: 15548.3, 0.0324453/step Wall: 15548.3, 0.0324453/step, 1.2861 hours remaining, 178.539062 MB of memory in use. ENERGY: 478800 249.1492 670.8521 710.4367 38.8293 -152688.6260 13710.8564 43.0439 0.0000 24231.9735 -113033.4848 298.2241 -137265.4583 -112980.0873 300.8169 -92.4966 -54.7792 399210.5415 5.6296 5.8454 PRESSURE: 479200 -20.9892 -171.534 -80.5495 -168.346 27.1875 -19.9779 -114.68 -63.3767 -69.7438 GPRESSURE: 479200 49.9291 -158.75 -211.834 -16.2633 88.3874 -85.0036 -45.658 18.7735 -109.285 PRESSAVG: 479200 34.684 -7.0453 15.3838 -37.7012 -15.8696 48.5389 21.8107 27.9979 -9.28115 GPRESSAVG: 479200 34.2891 -5.65316 15.4872 -38.0031 -16.2344 47.6111 22.3728 28.7302 -8.43815 TIMING: 479200 CPU: 15561.2, 0.0324493/step Wall: 15561.2, 0.0324493/step, 1.28265 hours remaining, 178.539062 MB of memory in use. ENERGY: 479200 224.9061 679.3553 703.2441 36.0210 -152929.2668 13724.9757 42.9818 0.0000 24583.5810 -112934.2018 302.5513 -137517.7828 -112880.3625 300.5623 -21.1819 9.6772 398293.7429 3.1777 3.2055 PRESSURE: 479600 170.957 153.839 -35.4718 163.287 -342.177 -66.7178 10.5623 -33.3601 -288.775 GPRESSURE: 479600 172.985 151.914 -39.3855 161.272 -260.632 -86.2307 15.2536 -55.0924 -273.532 PRESSAVG: 479600 -6.02985 25.3187 -17.3015 -12.6998 -41.4104 14.7496 -12.1621 31.4892 25.7791 GPRESSAVG: 479600 -5.92732 24.8033 -16.7077 -13.7007 -40.5233 14.9062 -12.5681 30.699 25.2026 TIMING: 479600 CPU: 15574.2, 0.0324627/step Wall: 15574.2, 0.0324627/step, 1.27957 hours remaining, 178.539062 MB of memory in use. ENERGY: 479600 227.6803 677.1163 708.6944 37.2343 -152334.2051 13352.5513 36.7515 0.0000 24309.9159 -112984.2612 299.1833 -137294.1771 -112926.6505 300.2153 -153.3316 -120.3930 398752.2045 -7.2204 -7.0827 LDB: ============= START OF LOAD BALANCING ============== 15607.1 LDB: ============== END OF LOAD BALANCING =============== 15607.1 LDB: =============== DONE WITH MIGRATION ================ 15607.1 LDB: ============= START OF LOAD BALANCING ============== 15608.8 LDB: ============== END OF LOAD BALANCING =============== 15608.8 LDB: =============== DONE WITH MIGRATION ================ 15608.8 PRESSURE: 480000 -35.2792 -67.41 -222.885 -72.0941 -198.903 142.341 -173.204 202.194 -79.9482 GPRESSURE: 480000 8.56443 -108.206 -255.401 -91.9447 -201.832 160.403 -105.239 175.782 -9.85336 PRESSAVG: 480000 20.538 -13.1755 4.95395 -7.73712 -62.6811 28.8848 7.8937 47.9909 38.6402 GPRESSAVG: 480000 21.5121 -13.1721 4.08438 -7.73768 -63.8479 30.3965 8.94267 48.3263 38.7706 TIMING: 480000 CPU: 15587.2, 0.032465/step Wall: 15587.2, 0.032465/step, 1.27606 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 222.9410 687.3292 715.1328 38.0023 -153053.8390 13603.9804 39.7987 0.0000 24603.2943 -113143.3601 302.7939 -137746.6545 -113089.2384 300.0545 -104.7102 -67.7070 398408.4518 -1.1676 -1.1884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 480400 156.928 75.1154 -72.1495 84.7907 -302.717 -84.5608 -41.4133 -67.6723 -33.6763 GPRESSURE: 480400 209.4 14.4498 -62.0293 12.3737 -307.175 -79.3634 14.5213 43.9759 10.233 PRESSAVG: 480400 -35.6095 -25.5525 -3.79133 -42.9948 -31.7482 -26.2292 14.0087 -15.5766 72.6267 GPRESSAVG: 480400 -36.7848 -26.1509 -3.73324 -43.3108 -31.5438 -26.0736 12.5868 -15.5626 73.7575 TIMING: 480400 CPU: 15600.3, 0.0326426/step Wall: 15600.3, 0.0326426/step, 1.27941 hours remaining, 178.539062 MB of memory in use. ENERGY: 480400 225.6944 693.4155 718.0644 30.4673 -152702.6853 13569.5366 43.1680 0.0000 24199.5859 -113222.7531 297.8255 -137422.3390 -113161.6111 299.3533 -59.8216 -29.1805 398287.5654 1.7564 1.8096 PRESSURE: 480800 -235.173 -90.6504 53.8336 -112.989 166.507 1.74254 4.12081 22.2787 -274.901 GPRESSURE: 480800 -191.055 -104.523 95.5173 -39.2341 112.456 -49.2442 -29.9219 59.4682 -164.756 PRESSAVG: 480800 24.935 -39.7537 -55.9183 -62.7823 21.8679 14.2294 -17.189 26.0911 -44.0666 GPRESSAVG: 480800 25.8433 -39.2498 -56.0107 -62.6622 21.108 14.107 -16.4206 26.0899 -44.6925 TIMING: 480800 CPU: 15613.3, 0.0324863/step Wall: 15613.3, 0.0324863/step, 1.26967 hours remaining, 178.539062 MB of memory in use. ENERGY: 480800 236.1453 679.4129 739.4354 47.5034 -152645.7667 13503.9438 45.0144 0.0000 24297.9305 -113096.3811 299.0358 -137394.3116 -113041.2383 299.5074 -114.5222 -81.1185 398788.2266 0.9121 0.7529 PRESSURE: 481200 -5.99651 -150.326 55.9824 -105.45 -129.531 -46.311 61.7109 -112.938 35.0795 GPRESSURE: 481200 35.6075 -71.3889 24.4039 -165.023 -128.663 -29.0019 31.63 -95.2696 102.021 PRESSAVG: 481200 33.4221 -48.5492 26.8739 -2.84226 9.17894 -55.9393 41.4497 -44.0397 -46.0574 GPRESSAVG: 481200 33.2372 -49.2409 27.3698 -3.21596 9.28565 -56.7779 40.8968 -42.9682 -46.3643 TIMING: 481200 CPU: 15626.2, 0.0324684/step Wall: 15626.2, 0.0324684/step, 1.26536 hours remaining, 178.539062 MB of memory in use. ENERGY: 481200 242.1020 668.7458 712.3625 45.3046 -152486.8446 13676.9962 49.5522 0.0000 24308.7535 -112783.0277 299.1690 -137091.7812 -112729.7443 300.5499 -33.4826 2.9885 400121.1430 -1.1521 -1.2805 PRESSURE: 481600 -66.8947 8.9183 72.8317 3.01538 -11.0083 -41.4032 3.0513 1.4947 117.331 GPRESSURE: 481600 -11.5101 0.618126 27.9641 -69.4056 55.0245 -9.29697 73.0837 -37.5826 104.176 PRESSAVG: 481600 9.18612 -33.2639 52.0184 4.61463 -30.1252 11.2578 50.7116 7.3988 -3.41186 GPRESSAVG: 481600 8.6876 -33.5204 51.3289 4.14757 -29.0741 12.6592 50.8192 4.58431 -4.00292 TIMING: 481600 CPU: 15639.2, 0.0324797/step Wall: 15639.2, 0.0324797/step, 1.2622 hours remaining, 178.539062 MB of memory in use. ENERGY: 481600 241.0707 632.9543 728.3696 39.7973 -152723.9327 13819.8217 43.0411 0.0000 24357.5348 -112861.3432 299.7694 -137218.8780 -112802.2797 300.4333 13.1425 49.2302 399465.7314 -8.1170 -8.1298 LDB: ============= START OF LOAD BALANCING ============== 15672.2 LDB: ============== END OF LOAD BALANCING =============== 15672.2 LDB: =============== DONE WITH MIGRATION ================ 15672.2 LDB: ============= START OF LOAD BALANCING ============== 15673.8 LDB: ============== END OF LOAD BALANCING =============== 15673.8 LDB: =============== DONE WITH MIGRATION ================ 15673.8 PRESSURE: 482000 -12.5893 -23.6314 112.587 -21.4097 -279.134 19.1611 35.8407 -74.5262 156.181 GPRESSURE: 482000 62.4481 35.0693 86.0682 -14.3821 -223.262 -5.40621 49.2034 -83.8585 135.137 PRESSAVG: 482000 3.58096 -11.2845 21.916 -32.7019 11.9854 -63.6566 -5.9658 -75.3514 -13.356 GPRESSAVG: 482000 3.06609 -10.2785 23.6149 -31.1761 11.905 -64.9687 -7.34568 -73.7979 -12.8957 TIMING: 482000 CPU: 15652.2, 0.0324741/step Wall: 15652.2, 0.0324741/step, 1.25837 hours remaining, 178.539062 MB of memory in use. ENERGY: 482000 232.6523 674.2307 722.7024 46.9308 -152702.3598 13705.3927 44.1467 0.0000 24509.2135 -112767.0906 301.6361 -137276.3041 -112709.0292 300.6352 -45.1809 -8.5588 399208.3242 0.7368 0.6918 PRESSURE: 482400 -7.48768 -55.7467 -7.88732 -7.56701 -257.786 147.024 15.9867 116.392 -236.101 GPRESSURE: 482400 -1.24437 22.4654 -30.893 -71.9153 -207.352 45.1999 65.4044 164.645 -202.396 PRESSAVG: 482400 15.0955 16.3536 -9.57356 16.9858 -44.4852 23.4681 -20.2041 -3.69291 36.7048 GPRESSAVG: 482400 15.1483 15.8413 -11.1134 15.271 -45.0969 23.4085 -19.4337 -4.14899 36.6769 TIMING: 482400 CPU: 15665.2, 0.0324679/step Wall: 15665.2, 0.0324679/step, 1.25452 hours remaining, 178.539062 MB of memory in use. ENERGY: 482400 232.6988 667.6623 711.6455 37.7273 -152367.9683 13414.1683 35.5511 0.0000 24280.3612 -112988.1538 298.8196 -137268.5150 -112932.9342 299.9803 -167.1249 -136.9974 399161.9180 2.4384 2.2427 PRESSURE: 482800 -18.9106 8.68699 143.743 6.05103 32.1028 -65.3849 237.623 -20.5567 -72.4464 GPRESSURE: 482800 7.96444 -49.0012 121.866 -28.7204 26.0796 -115.671 182.176 16.4665 1.99653 PRESSAVG: 482800 -13.877 10.765 -32.7199 -4.05798 -48.8659 26.2636 -26.9063 10.9695 103.083 GPRESSAVG: 482800 -13.5893 10.225 -32.5257 -4.08189 -48.7213 26.2155 -26.1007 11.4171 102.431 TIMING: 482800 CPU: 15678.2, 0.0324749/step Wall: 15678.2, 0.0324749/step, 1.25119 hours remaining, 178.539062 MB of memory in use. ENERGY: 482800 233.2868 671.6521 729.1988 31.3995 -152892.8885 13685.9228 37.4749 0.0000 24332.5028 -113171.4507 299.4613 -137503.9535 -113115.4544 299.7295 -19.7514 12.0135 399094.5339 13.4468 13.3735 PRESSURE: 483200 217.133 -34.0097 59.1568 -19.9104 174.451 -38.0009 10.4763 -40.5587 -195.534 GPRESSURE: 483200 252.972 -8.55062 137.377 -50.4868 150.352 -76.3789 -20.8902 34.2453 -105.601 PRESSAVG: 483200 2.71757 51.6021 -24.8417 58.0601 -24.4162 -15.6956 -26.627 -16.988 25.5936 GPRESSAVG: 483200 2.42884 51.4633 -24.4083 58.8834 -24.2792 -14.8666 -27.2846 -16.8048 25.6224 TIMING: 483200 CPU: 15691.2, 0.0324742/step Wall: 15691.2, 0.0324742/step, 1.24755 hours remaining, 178.539062 MB of memory in use. ENERGY: 483200 209.7975 687.7139 709.4819 43.9932 -152818.3655 13668.8557 36.7610 0.0000 24313.1550 -113148.6073 299.2232 -137461.7622 -113094.1538 299.0446 65.3499 99.2409 399325.1602 1.2983 1.2573 PRESSURE: 483600 64.2274 104.362 20.0824 113.261 0.494647 8.44683 -1.75626 23.1792 -1.76101 GPRESSURE: 483600 29.7637 133.076 -57.8347 108.339 54.079 -38.2366 -50.6572 108.432 79.2077 PRESSAVG: 483600 32.9018 -8.01244 -15.5556 11.4552 21.1629 -0.0981931 -27.2353 -3.14108 -27.9025 GPRESSAVG: 483600 32.1899 -8.42415 -16.222 12.1194 21.4849 -1.18944 -27.2179 -3.17295 -27.1433 TIMING: 483600 CPU: 15704.2, 0.0324774/step Wall: 15704.2, 0.0324774/step, 1.24406 hours remaining, 178.539062 MB of memory in use. ENERGY: 483600 229.0433 693.7116 717.5035 45.2119 -153063.7643 13833.9625 44.0373 0.0000 24230.8404 -113269.4539 298.2101 -137500.2943 -113216.6977 298.6030 20.9870 54.3501 399076.5602 8.7207 8.8438 LDB: ============= START OF LOAD BALANCING ============== 15737.1 LDB: ============== END OF LOAD BALANCING =============== 15737.1 LDB: =============== DONE WITH MIGRATION ================ 15737.1 LDB: ============= START OF LOAD BALANCING ============== 15738.7 LDB: ============== END OF LOAD BALANCING =============== 15738.7 LDB: =============== DONE WITH MIGRATION ================ 15738.7 PRESSURE: 484000 -91.878 65.6837 -72.4986 67.5764 -91.961 -252.965 -3.21833 -249.219 -233.109 GPRESSURE: 484000 -29.1467 -1.03995 -171.583 97.661 -99.6207 -192.571 -39.0985 -358.988 -187.991 PRESSAVG: 484000 21.2439 -34.6069 -30.4363 -44.4673 29.4273 6.77122 -47.5963 -13.8921 -29.8474 GPRESSAVG: 484000 21.5361 -33.9936 -31.1478 -44.27 30.4099 6.80904 -46.7106 -14.869 -30.9766 TIMING: 484000 CPU: 15717.2, 0.0324854/step Wall: 15717.2, 0.0324854/step, 1.24076 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 484000 233.2032 651.8069 703.3993 38.8423 -152761.0013 13518.1338 44.9909 0.0000 24238.1423 -113332.4826 298.3000 -137570.6249 -113279.7048 298.1333 -138.9828 -105.5863 398407.8126 6.9412 6.9898 PRESSURE: 484400 -258.437 23.569 -148.639 133.875 242.799 32.9211 -191.127 10.2272 -148.313 GPRESSURE: 484400 -209.485 2.37696 -171.729 50.8604 246.825 -1.61437 -246.583 60.77 -100.188 PRESSAVG: 484400 -35.3583 20.5849 -34.5844 38.923 12.5633 -4.28283 -3.57282 22.114 31.5494 GPRESSAVG: 484400 -35.4575 20.0222 -34.1573 38.481 11.8859 -4.26334 -3.19729 22.8833 32.148 TIMING: 484400 CPU: 15730.2, 0.0324624/step Wall: 15730.2, 0.0324624/step, 1.23628 hours remaining, 178.539062 MB of memory in use. ENERGY: 484400 255.7169 669.7329 707.7735 42.2865 -153011.6889 13603.8599 47.1585 0.0000 24398.8957 -113286.2650 300.2784 -137685.1607 -113235.8107 298.5722 -54.6505 -20.9492 398484.1733 2.9181 2.8588 PRESSURE: 484800 -56.2634 95.5453 173.858 95.4757 -345.785 111.996 117.892 98.8068 -245.898 GPRESSURE: 484800 -38.6811 91.8818 151.377 110.085 -320.312 218.861 95.5861 3.81146 -183.264 PRESSAVG: 484800 9.86154 13.6548 43.9113 37.4339 63.7826 1.85962 36.2765 -26.7129 -60.4034 GPRESSAVG: 484800 8.96242 14.8109 44.2017 37.0333 63.2355 2.16842 35.4577 -26.9369 -59.5042 TIMING: 484800 CPU: 15743.1, 0.0324547/step Wall: 15743.1, 0.0324547/step, 1.23238 hours remaining, 178.539062 MB of memory in use. ENERGY: 484800 226.8825 697.5117 711.6841 44.7239 -152667.0159 13329.0365 45.4343 0.0000 24344.2182 -113267.5247 299.6055 -137611.7429 -113203.2886 299.4489 -215.9820 -180.7526 397269.4620 4.4136 4.2312 PRESSURE: 485200 -129.458 -162.164 27.7513 -214.318 -9.28043 -99.9407 68.1895 -140.713 -231.713 GPRESSURE: 485200 -118.627 -4.78451 -28.1342 -251.583 48.4383 -90.4682 154.261 -193.664 -196.323 PRESSAVG: 485200 -30.8586 45.324 -7.84475 23.8577 41.4269 -45.0795 32.8437 -19.6918 -6.35492 GPRESSAVG: 485200 -30.4058 45.4481 -8.25249 23.2825 41.5094 -46.0628 32.8134 -19.1927 -7.30563 TIMING: 485200 CPU: 15756.1, 0.0324582/step Wall: 15756.1, 0.0324582/step, 1.22891 hours remaining, 178.539062 MB of memory in use. ENERGY: 485200 242.0662 698.3231 695.0114 43.1876 -152778.5184 13569.1997 48.7963 0.0000 24255.3464 -113226.5877 298.5117 -137481.9341 -113175.4307 300.0268 -123.4840 -88.8374 398611.7969 1.4045 1.2660 PRESSURE: 485600 -214.923 174.097 13.3067 172.065 -190.954 -35.8759 66.6621 -9.75409 -201.484 GPRESSURE: 485600 -102.734 194.405 -89.0495 189.223 -196.911 -187.065 93.4948 62.8679 -208.23 PRESSAVG: 485600 4.03589 63.3901 8.88341 38.847 27.8795 59.4879 -2.94628 35.1009 -36.5818 GPRESSAVG: 485600 3.95036 63.1107 8.91222 39.3837 27.2186 60.5582 -1.75827 35.3519 -35.9308 TIMING: 485600 CPU: 15769.1, 0.0324599/step Wall: 15769.1, 0.0324599/step, 1.22536 hours remaining, 178.539062 MB of memory in use. ENERGY: 485600 257.5949 740.2628 702.7580 42.1930 -153131.6813 13698.9344 40.0938 0.0000 24439.4319 -113210.4125 300.7773 -137649.8445 -113156.3941 299.5531 -202.4536 -169.2915 398875.0896 -1.5555 -1.5873 LDB: ============= START OF LOAD BALANCING ============== 15802 LDB: ============== END OF LOAD BALANCING =============== 15802 LDB: =============== DONE WITH MIGRATION ================ 15802 LDB: ============= START OF LOAD BALANCING ============== 15803.7 LDB: ============== END OF LOAD BALANCING =============== 15803.7 LDB: =============== DONE WITH MIGRATION ================ 15803.7 PRESSURE: 486000 -110.125 -118.293 -37.7113 -82.7181 -447.315 94.6305 -4.81251 58.6652 -294.564 GPRESSURE: 486000 -35.7278 -35.444 17.2328 -86.8332 -473.358 55.2248 -22.8322 91.6321 -238.086 PRESSAVG: 486000 -41.6591 -21.863 4.87015 14.509 21.3797 10.4622 27.1162 -23.906 -24.8943 GPRESSAVG: 486000 -42.4976 -22.8056 4.81829 15.6624 22.7567 10.9497 25.7418 -24.3691 -25.3702 TIMING: 486000 CPU: 15782.1, 0.0324778/step Wall: 15782.1, 0.0324778/step, 1.22243 hours remaining, 178.539062 MB of memory in use. ENERGY: 486000 229.8797 676.1799 714.2211 40.1242 -152528.9805 13331.6756 47.1629 0.0000 24301.9260 -113187.8111 299.0850 -137489.7371 -113129.9467 299.3454 -284.0016 -249.0572 398401.3045 -15.0579 -15.0370 PRESSURE: 486400 258.845 -170.217 0.806258 -225.023 -161.444 56.511 12.4889 96.5324 -131.057 GPRESSURE: 486400 303.626 -100.488 -106.155 -241.501 -122.598 -28.7106 36.7167 -3.33445 -119.303 PRESSAVG: 486400 -32.8606 -25.6605 3.67915 -28.6247 -2.31721 -71.1818 1.75048 -72.3665 12.0658 GPRESSAVG: 486400 -32.7163 -25.382 2.53516 -29.7194 -2.2027 -72.2005 2.64026 -72.9227 12.2102 TIMING: 486400 CPU: 15795.1, 0.0324774/step Wall: 15795.1, 0.0324774/step, 1.2188 hours remaining, 178.539062 MB of memory in use. ENERGY: 486400 240.1479 675.7990 723.3068 43.6891 -152942.0119 13809.6936 40.1788 0.0000 24365.6305 -113043.5662 299.8690 -137409.1967 -112987.4162 299.4265 -11.2188 20.5748 399722.4647 -7.7040 -7.5696 PRESSURE: 486800 126.724 27.8763 133.302 38.2678 -76.0208 -30.0372 55.5412 -14.1509 -4.62445 GPRESSURE: 486800 167.781 -32.6941 140.941 -38.2244 -67.8646 -52.2608 64.7221 7.02612 47.3638 PRESSAVG: 486800 54.892 -64.2838 -41.8042 -69.971 -3.28054 18.2653 -26.0958 -4.24524 -57.7474 GPRESSAVG: 486800 54.5268 -63.6226 -40.3509 -69.9886 -3.10744 18.9209 -26.8674 -4.19472 -57.5421 TIMING: 486800 CPU: 15808.1, 0.0324661/step Wall: 15808.1, 0.0324661/step, 1.21477 hours remaining, 178.539062 MB of memory in use. ENERGY: 486800 236.4242 645.4599 704.5963 41.3001 -152862.1827 13764.3773 44.5510 0.0000 24385.0977 -113040.3763 300.1086 -137425.4739 -112978.4406 299.7985 15.3597 49.0933 399630.1174 -2.0453 -2.0409 PRESSURE: 487200 -79.3029 -108.398 27.6163 -167.648 -121.052 40.0153 6.86901 26.9141 321.805 GPRESSURE: 487200 -15.7183 -108.248 75.6991 -248.256 -91.7973 28.8337 -55.032 -64.099 319.796 PRESSAVG: 487200 12.5478 -22.2617 18.4081 -24.8842 -14.0795 58.3626 25.3046 55.2575 -16.9532 GPRESSAVG: 487200 13.0692 -22.0843 19.226 -24.4795 -14.9106 58.1228 25.6331 55.3219 -16.7649 TIMING: 487200 CPU: 15821.1, 0.0324696/step Wall: 15821.1, 0.0324696/step, 1.2113 hours remaining, 178.539062 MB of memory in use. ENERGY: 487200 232.8393 689.8335 725.4728 47.4543 -152956.0028 13819.9032 38.5176 0.0000 24383.1439 -113018.8382 300.0845 -137401.9821 -112963.4273 300.0696 40.4833 70.7601 398078.5127 -6.1616 -6.2021 PRESSURE: 487600 -209.346 36.9641 7.48499 -58.1292 -228.717 -1.6411 15.328 -13.8617 -175.973 GPRESSURE: 487600 -183.784 77.5443 45.9349 -23.4523 -156.776 13.8403 -33.4259 -31.8443 -178.642 PRESSAVG: 487600 -11.5401 -17.6806 10.0881 -19.6915 -24.7651 44.0603 -12.978 44.6364 30.4136 GPRESSAVG: 487600 -11.2643 -17.663 9.72846 -20.1291 -24.3556 44.7564 -12.7592 44.7578 29.7369 TIMING: 487600 CPU: 15834.1, 0.0324617/step Wall: 15834.1, 0.0324617/step, 1.2074 hours remaining, 178.539062 MB of memory in use. ENERGY: 487600 231.9256 671.9434 712.1385 41.5579 -152640.3337 13413.9740 44.5199 0.0000 24431.4329 -113092.8415 300.6788 -137524.2744 -113030.1862 300.0011 -204.6785 -173.0671 398291.1704 -1.9639 -1.9610 LDB: ============= START OF LOAD BALANCING ============== 15867 LDB: ============== END OF LOAD BALANCING =============== 15867 LDB: =============== DONE WITH MIGRATION ================ 15867 LDB: ============= START OF LOAD BALANCING ============== 15868.6 LDB: ============== END OF LOAD BALANCING =============== 15868.6 LDB: =============== DONE WITH MIGRATION ================ 15868.6 PRESSURE: 488000 27.0778 120.53 -35.1856 90.5836 -60.5144 59.6294 -42.6465 101.39 -56.0413 GPRESSURE: 488000 151.538 57.8398 -48.6379 142.384 -68.2732 26.9582 -92.2449 67.6216 -72.6768 PRESSAVG: 488000 -28.0398 24.334 -14.0088 3.74724 -4.09673 -14.1121 -29.8471 -21.9556 34.403 GPRESSAVG: 488000 -29.0774 24.7925 -13.9855 3.62336 -3.83686 -15.8178 -30.0202 -21.4799 34.4695 TIMING: 488000 CPU: 15847, 0.032452/step Wall: 15847, 0.032452/step, 1.20343 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 488000 225.8206 661.8414 719.0481 37.4968 -152794.8788 13737.3224 40.8810 0.0000 24273.0879 -113099.3805 298.7301 -137372.4684 -113036.0600 299.7204 -29.8260 3.5292 399752.7065 0.7555 0.5184 PRESSURE: 488400 -204.503 -120.598 -62.4835 -295.064 -75.4285 -18.6124 -101.003 -99.136 -488.72 GPRESSURE: 488400 -194.23 -165.098 -52.3876 -241.806 -10.4072 -126.909 -126.18 -2.6793 -459.872 PRESSAVG: 488400 -18.7693 -6.74569 26.2503 -28.7992 11.8334 13.6796 23.8244 -6.02044 -22.2212 GPRESSAVG: 488400 -18.2942 -6.85404 26.1125 -28.9165 11.4814 14.1968 24.791 -5.47594 -22.4382 TIMING: 488400 CPU: 15860, 0.0324483/step Wall: 15860, 0.0324483/step, 1.19969 hours remaining, 178.539062 MB of memory in use. ENERGY: 488400 222.3652 700.3001 721.8809 52.0998 -152509.4535 13328.5917 55.2211 0.0000 24224.4496 -113204.5451 298.1315 -137428.9948 -113152.3881 299.1243 -256.2172 -221.5028 399628.4036 -9.7190 -9.7503 PRESSURE: 488800 -122.091 133.781 -236.879 72.1853 26.8415 142.857 -217.244 181.069 3.32877 GPRESSURE: 488800 -37.9526 238.317 -192.627 40.8589 30.5763 129.945 -265.211 172.007 29.5455 PRESSAVG: 488800 54.5002 -19.4359 -28.3606 -50.4973 10.2479 6.06676 -35.1574 27.9615 -25.3786 GPRESSAVG: 488800 54.6747 -19.7791 -27.6891 -50.1577 9.9473 5.6652 -36.1532 27.4009 -25.207 TIMING: 488800 CPU: 15873, 0.0324724/step Wall: 15873, 0.0324724/step, 1.19697 hours remaining, 178.539062 MB of memory in use. ENERGY: 488800 225.6158 670.0768 717.3086 42.6184 -153027.0331 13775.6700 41.7658 0.0000 24293.3130 -113260.6648 298.9790 -137553.9778 -113196.7623 299.3087 -30.6404 7.3897 397910.5034 13.1231 13.1384 PRESSURE: 489200 -57.2804 84.5325 -204.022 56.7284 -237.434 84.5934 -143.902 90.9052 -158.46 GPRESSURE: 489200 -37.4891 38.5194 -301.4 138.465 -201.089 106.013 -56.6078 -9.40145 -95.4928 PRESSAVG: 489200 40.1659 20.7912 -20.499 1.84162 -62.1765 4.32985 -12.6823 -10.8615 4.54438 GPRESSAVG: 489200 40.0637 21.5855 -21.0074 1.81832 -62.1428 5.40249 -12.552 -11.2699 4.4915 TIMING: 489200 CPU: 15886, 0.0324517/step Wall: 15886, 0.0324517/step, 1.1926 hours remaining, 178.539062 MB of memory in use. ENERGY: 489200 252.1593 712.3748 726.5500 40.0068 -153040.3607 13692.2445 41.9470 0.0000 24222.8812 -113352.1973 298.1122 -137575.0785 -113293.4030 298.8386 -151.0580 -111.3571 399587.8358 -5.8221 -5.8625 PRESSURE: 489600 -251.984 64.6408 -55.7101 14.9597 415.251 90.6867 -48.9589 15.0342 -87.138 GPRESSURE: 489600 -209.821 145.14 -151.095 -22.0906 418.021 123.236 -18.2658 35.8382 -32.4347 PRESSAVG: 489600 -5.49356 73.8526 -44.3072 55.331 65.5611 12.5681 1.45345 -7.92524 -61.8371 GPRESSAVG: 489600 -5.3702 73.7757 -44.9604 55.8727 65.8595 12.2041 2.05139 -8.11372 -62.4962 TIMING: 489600 CPU: 15899, 0.0324642/step Wall: 15899, 0.0324642/step, 1.18945 hours remaining, 178.539062 MB of memory in use. ENERGY: 489600 237.0534 684.9662 726.2714 44.9573 -153214.3002 13764.9632 44.2924 0.0000 24424.5921 -113287.2040 300.5946 -137711.7961 -113230.0570 298.6368 25.3766 58.5883 397846.9958 -0.5899 -0.6690 LDB: ============= START OF LOAD BALANCING ============== 15931.9 LDB: ============== END OF LOAD BALANCING =============== 15931.9 LDB: =============== DONE WITH MIGRATION ================ 15931.9 LDB: ============= START OF LOAD BALANCING ============== 15933.5 LDB: ============== END OF LOAD BALANCING =============== 15933.5 LDB: =============== DONE WITH MIGRATION ================ 15933.5 PRESSURE: 490000 -66.3438 177.162 -63.1319 219.337 384.437 170.268 -6.80153 149.345 -153.014 GPRESSURE: 490000 -9.5185 192.863 -80.5235 281.738 375.268 94.4325 12.452 64.8537 -119.504 PRESSAVG: 490000 4.47236 10.3936 -24.4167 29.7796 -6.15037 28.4157 1.48976 39.4665 -16.1098 GPRESSAVG: 490000 3.72102 9.09674 -22.7705 28.809 -6.18812 28.9995 0.940551 38.5662 -15.3952 TIMING: 490000 CPU: 15912, 0.0324775/step Wall: 15912, 0.0324775/step, 1.18633 hours remaining, 178.539062 MB of memory in use. ENERGY: 490000 208.4942 696.4138 714.3621 41.4045 -152858.7212 13735.0436 46.9647 0.0000 24277.6973 -113138.3410 298.7868 -137416.0383 -113079.6727 299.2939 55.0264 82.0818 398615.7105 -5.9293 -5.9541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 490400 -8.98161 -83.5206 39.9183 -66.8212 283.212 57.6518 64.092 102.938 44.8098 GPRESSURE: 490400 24.6004 -113.265 -9.15505 -24.416 317.898 101.112 99.0744 19.0534 70.3181 PRESSAVG: 490400 11.5314 -32.1738 5.23862 -27.143 -17.5392 -1.86675 21.8497 -15.4776 -4.07641 GPRESSAVG: 490400 11.3646 -31.5143 3.31695 -26.7694 -17.3096 -2.40405 21.9422 -14.5318 -3.76302 TIMING: 490400 CPU: 15925.1, 0.0327529/step Wall: 15925.1, 0.0327529/step, 1.19275 hours remaining, 178.539062 MB of memory in use. ENERGY: 490400 241.6023 673.4675 730.3065 40.9466 -153262.0041 13855.5736 45.5474 0.0000 24533.7580 -113140.8022 301.9381 -137674.5602 -113079.9500 299.1822 106.3468 137.6055 397878.9001 -3.3614 -3.2360 PRESSURE: 490800 144.725 176.82 156.26 151.64 -97.1378 -91.8238 221.031 -86.1459 14.8234 GPRESSURE: 490800 160.395 80.084 241.391 168.91 -19.6838 -59.9018 163.316 -89.8625 27.3768 PRESSAVG: 490800 7.08873 4.802 -15.4929 11.1201 33.6073 39.5593 -22.0358 62.759 -46.5529 GPRESSAVG: 490800 7.53557 4.97275 -13.8153 10.9767 33.5796 39.5771 -23.0034 63.42 -46.7265 TIMING: 490800 CPU: 15938, 0.0324591/step Wall: 15938, 0.0324591/step, 1.17845 hours remaining, 178.539062 MB of memory in use. ENERGY: 490800 243.0726 618.1820 715.1869 38.3289 -153171.3935 13779.7064 49.8679 0.0000 24302.2459 -113424.8029 299.0889 -137727.0488 -113369.5265 299.0275 20.8037 56.0294 398826.1524 -1.9523 -1.8704 PRESSURE: 491200 98.2496 -5.12947 -264.709 -39.5526 6.14071 25.5033 -219.667 36.073 13.2638 GPRESSURE: 491200 91.7342 -19.9804 -202.378 62.9421 55.8587 19.1072 -230.645 50.5859 60.5184 PRESSAVG: 491200 64.4394 16.4627 -15.8174 -5.27117 -17.0662 0.54841 22.4175 30.0606 -27.8308 GPRESSAVG: 491200 64.5289 15.7228 -16.783 -4.74341 -16.8252 0.0130486 23.7974 29.0998 -27.8726 TIMING: 491200 CPU: 15951, 0.0324523/step Wall: 15951, 0.0324523/step, 1.17459 hours remaining, 178.539062 MB of memory in use. ENERGY: 491200 216.5556 679.1008 700.2000 34.5931 -153149.9461 13913.8272 44.7025 0.0000 24043.4389 -113517.5280 295.9038 -137560.9669 -113457.7181 298.6180 39.2180 69.3704 398896.8081 6.5141 6.6104 PRESSURE: 491600 127.425 158.745 -51.2156 118.305 -292.585 -39.0594 -123.893 -83.9157 -148.708 GPRESSURE: 491600 157.039 175.006 -3.74204 70.0391 -256.492 -25.6569 -50.8295 -75.5221 -125.151 PRESSAVG: 491600 11.133 49.9586 -24.9705 29.5017 1.88225 0.640899 -15.1872 -1.06417 -31.1147 GPRESSAVG: 491600 11.0012 49.0229 -25.083 29.6353 2.22217 1.86066 -15.3436 -0.687829 -31.3145 TIMING: 491600 CPU: 15964, 0.0324708/step Wall: 15964, 0.0324708/step, 1.17166 hours remaining, 178.539062 MB of memory in use. ENERGY: 491600 223.1076 676.1969 705.2798 41.2353 -152861.7242 13553.6351 42.3748 0.0000 24296.3816 -113323.5131 299.0167 -137619.8946 -113267.4802 298.4971 -104.6226 -74.8681 398245.6099 -6.0331 -6.0304 LDB: ============= START OF LOAD BALANCING ============== 15996.9 LDB: ============== END OF LOAD BALANCING =============== 15996.9 LDB: =============== DONE WITH MIGRATION ================ 15996.9 LDB: ============= START OF LOAD BALANCING ============== 15998.6 LDB: ============== END OF LOAD BALANCING =============== 15998.6 LDB: =============== DONE WITH MIGRATION ================ 15998.6 PRESSURE: 492000 -390.443 -184.239 -205.444 -114.327 -84.1248 -27.694 -328.301 -81.7621 -119.44 GPRESSURE: 492000 -354.962 -180.434 -229.252 -22.6837 -53.869 66.8669 -389.107 -78.8132 -91.4893 PRESSAVG: 492000 14.6538 18.0492 -49.0692 18.8603 9.3825 1.71632 -64.9373 40.9265 23.7475 GPRESSAVG: 492000 15.2288 18.669 -50.104 18.9768 8.70192 2.60811 -65.4203 41.135 23.7149 TIMING: 492000 CPU: 15977, 0.0324629/step Wall: 15977, 0.0324629/step, 1.16776 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 492000 233.0144 708.8299 707.0409 45.3397 -152428.1022 13413.8529 45.2297 0.0000 24135.2294 -113139.5654 297.0334 -137274.7948 -113072.8707 298.7734 -198.0026 -166.7734 398691.6908 15.9279 15.8819 PRESSURE: 492400 100.259 42.6713 -56.9871 -19.5931 -146.244 -85.5606 -109.231 -27.2454 -120.695 GPRESSURE: 492400 171.591 54.9247 -7.36215 -0.259716 -152.633 -71.8292 -49.4711 -0.0730386 -73.3245 PRESSAVG: 492400 -36.281 -43.5411 35.4402 -47.3508 -5.44406 17.4898 -18.4039 2.62713 22.594 GPRESSAVG: 492400 -37.2815 -43.1756 36.3142 -47.7936 -4.78529 16.9115 -18.3007 2.61522 22.8209 TIMING: 492400 CPU: 15990, 0.0324661/step Wall: 15990, 0.0324661/step, 1.16427 hours remaining, 178.539062 MB of memory in use. ENERGY: 492400 237.5004 690.5880 724.0363 43.5573 -152812.0119 13673.4698 45.0871 0.0000 24452.7914 -112944.9817 300.9417 -137397.7731 -112888.0366 299.5988 -55.5598 -18.1223 400034.5343 -6.3770 -6.4153 PRESSURE: 492800 -47.6508 -0.551462 -48.8222 -92.4091 -384.215 58.4206 -94.4299 63.4425 -163.298 GPRESSURE: 492800 -63.8135 -19.9477 -138.011 -136.849 -302.282 115.934 4.47837 63.6652 -137.557 PRESSAVG: 492800 23.0486 40.3271 -13.4689 -5.39701 -13.5667 28.1386 -9.06901 37.8589 2.5495 GPRESSAVG: 492800 24.317 39.9379 -13.1114 -5.3256 -13.5428 26.8876 -9.48567 38.7771 1.74267 TIMING: 492800 CPU: 16003, 0.0324838/step Wall: 16003, 0.0324838/step, 1.1613 hours remaining, 178.539062 MB of memory in use. ENERGY: 492800 239.8377 682.2666 717.5313 46.8152 -152502.5832 13509.0820 44.7557 0.0000 24291.1585 -112971.1361 298.9525 -137262.2947 -112910.2936 299.5767 -198.3879 -167.8843 399907.6964 4.0105 4.1723 PRESSURE: 493200 -211.926 142.607 -107.717 57.7034 -375.611 -151.802 -152.243 -170.543 -250.569 GPRESSURE: 493200 -249.335 105.971 -113.737 88.0706 -263.819 -151.282 -120.06 -138.344 -227.083 PRESSAVG: 493200 11.7027 28.5383 0.0778282 -14.5611 -41.2065 -7.47529 -42.7659 -19.7131 10.8442 GPRESSAVG: 493200 11.1928 28.7038 -0.0427632 -13.9814 -41.4196 -6.52087 -42.4517 -19.9308 11.5447 TIMING: 493200 CPU: 16016, 0.0324599/step Wall: 16016, 0.0324599/step, 1.15684 hours remaining, 178.539062 MB of memory in use. ENERGY: 493200 222.8706 668.5190 715.9167 39.2339 -152235.0422 13319.6144 41.9526 0.0000 24416.4848 -112810.4504 300.4949 -137226.9351 -112744.8905 300.1923 -279.3686 -246.7456 400897.4399 -6.2199 -6.2274 PRESSURE: 493600 -30.8002 122.469 -190.332 178.857 -338.796 30.282 -117.29 11.2144 64.0702 GPRESSURE: 493600 -5.28865 53.492 -184.967 211.724 -293.351 45.3591 -124.527 20.6955 106.482 PRESSAVG: 493600 22.108 38.2794 -2.42715 41.7929 -11.0185 1.48013 4.85067 -15.9078 -28.3435 GPRESSAVG: 493600 22.3444 38.0706 -2.22566 41.7969 -11.1335 0.0989431 4.14638 -16.309 -28.5736 TIMING: 493600 CPU: 16029, 0.0324669/step Wall: 16029, 0.0324669/step, 1.15348 hours remaining, 178.539062 MB of memory in use. ENERGY: 493600 228.2313 665.9057 706.3231 35.5281 -152417.9329 13488.1481 48.5203 0.0000 24620.5866 -112624.6898 303.0067 -137245.2763 -112561.3497 300.5947 -101.8419 -64.0526 399499.3955 -5.7513 -5.7876 LDB: ============= START OF LOAD BALANCING ============== 16061.9 LDB: ============== END OF LOAD BALANCING =============== 16061.9 LDB: =============== DONE WITH MIGRATION ================ 16061.9 LDB: ============= START OF LOAD BALANCING ============== 16063.5 LDB: ============== END OF LOAD BALANCING =============== 16063.5 LDB: =============== DONE WITH MIGRATION ================ 16063.5 PRESSURE: 494000 -180.446 -175.17 -11.8512 -155.138 -96.7376 51.544 -18.9215 54.1552 -137.509 GPRESSURE: 494000 -210.56 -147.435 7.66527 -163.173 -23.5007 21.0024 29.6973 9.99704 -63.8737 PRESSAVG: 494000 -58.0211 30.5861 27.7486 9.6249 34.5208 14.403 33.6373 2.93575 13.3221 GPRESSAVG: 494000 -57.8682 31.2363 27.0993 9.45285 34.598 15.3133 33.0826 2.78197 13.0408 TIMING: 494000 CPU: 16041.9, 0.0324823/step Wall: 16041.9, 0.0324823/step, 1.15042 hours remaining, 178.539062 MB of memory in use. ENERGY: 494000 264.8383 689.5002 709.3796 33.1703 -152655.6775 13540.6985 42.4614 0.0000 24643.0413 -112732.5879 303.2831 -137375.6292 -112679.8018 301.4862 -138.2308 -99.3115 399202.7191 -3.3927 -3.4098 PRESSURE: 494400 78.2232 133.322 281.47 96.6552 136.295 73.1954 187.861 100.213 226.301 GPRESSURE: 494400 155.815 94.6834 389.516 164.578 160.261 31.7506 160.942 85.0596 217.053 PRESSAVG: 494400 10.9254 3.58958 8.88925 6.93651 44.4924 -39.8346 6.39994 -4.73536 -89.1048 GPRESSAVG: 494400 10.7026 3.99958 9.78518 5.83313 43.646 -39.942 7.53118 -5.42408 -87.9383 TIMING: 494400 CPU: 16054.9, 0.032467/step Wall: 16054.9, 0.032467/step, 1.14627 hours remaining, 178.539062 MB of memory in use. ENERGY: 494400 245.3298 672.7763 713.2656 41.0415 -152638.1405 13808.4205 50.1073 0.0000 24498.8545 -112608.3449 301.5086 -137107.1994 -112554.2793 301.1460 146.9400 177.7096 399057.1465 -11.2290 -11.1966 PRESSURE: 494800 -84.3667 67.7684 -7.12805 6.60945 252.422 -171.622 -17.4936 -129.558 -40.9275 GPRESSURE: 494800 -29.1379 21.1122 16.7721 42.7727 233.066 -236.085 -8.30006 -104.485 27.0161 PRESSAVG: 494800 35.1428 -39.0061 3.23875 -38.507 17.7639 -21.1899 -20.5671 -22.9811 -39.2804 GPRESSAVG: 494800 35.047 -39.6612 2.37945 -39.1946 17.9182 -21.1249 -20.653 -22.2107 -39.205 TIMING: 494800 CPU: 16067.9, 0.032455/step Wall: 16067.9, 0.032455/step, 1.14224 hours remaining, 178.539062 MB of memory in use. ENERGY: 494800 223.5355 644.8303 713.1980 34.1511 -152891.6658 13822.9079 43.4057 0.0000 24606.4644 -112803.1728 302.8329 -137409.6373 -112743.4224 301.4854 42.3760 76.9815 399833.1578 4.5421 4.5867 PRESSURE: 495200 141.129 306.614 38.3498 300.232 223.518 156.035 14.0535 239.047 133.124 GPRESSURE: 495200 152.993 265.882 114.806 205.891 273.018 274.27 -31.6085 194.962 160.921 PRESSAVG: 495200 -2.75797 31.3981 26.9264 45.6334 -13.3539 28.0515 14.6068 66.5792 11.5209 GPRESSAVG: 495200 -2.52166 30.6436 27.5303 46.9491 -13.2962 29.1725 15.4553 66.2893 10.6819 TIMING: 495200 CPU: 16080.9, 0.03247/step Wall: 16080.9, 0.03247/step, 1.13916 hours remaining, 178.539062 MB of memory in use. ENERGY: 495200 232.2981 704.3710 696.2238 46.1617 -153066.8139 14003.0486 42.8057 0.0000 24412.9809 -112928.9240 300.4517 -137341.9049 -112874.0838 301.9775 165.9239 195.6444 398867.1242 -1.5303 -1.7120 PRESSURE: 495600 -132.925 -137.999 -132.928 -122.834 -202.264 35.1911 -110.125 -12.8217 -519.903 GPRESSURE: 495600 -109.01 -173.22 -223.56 -85.2918 -197.053 92.7405 -91.8942 -96.4239 -449.699 PRESSAVG: 495600 105.06 25.3058 10.9503 0.107629 -69.9819 50.9238 11.4833 44.5034 -46.8714 GPRESSAVG: 495600 104.34 27.6177 9.44326 0.649442 -70.9138 50.0946 11.3126 44.7805 -45.5163 TIMING: 495600 CPU: 16093.9, 0.0324514/step Wall: 16093.9, 0.0324514/step, 1.1349 hours remaining, 178.539062 MB of memory in use. ENERGY: 495600 232.7909 664.2299 710.6344 40.4595 -152267.2865 13367.2159 49.4512 0.0000 24384.2874 -112818.2173 300.0986 -137202.5047 -112762.0276 301.7371 -285.0309 -251.9206 399627.0447 -3.9310 -4.0299 LDB: ============= START OF LOAD BALANCING ============== 16126.8 LDB: ============== END OF LOAD BALANCING =============== 16126.8 LDB: =============== DONE WITH MIGRATION ================ 16126.8 LDB: ============= START OF LOAD BALANCING ============== 16128.4 LDB: ============== END OF LOAD BALANCING =============== 16128.4 LDB: =============== DONE WITH MIGRATION ================ 16128.4 PRESSURE: 496000 493.176 -173.149 -90.7239 -167.849 -102.289 -25.4439 -111.856 -12.3201 -94.0813 GPRESSURE: 496000 536.421 -220.183 -71.2837 -208.75 -34.0789 -37.1324 -63.6037 54.2559 -103.278 PRESSAVG: 496000 65.8671 -22.8993 -32.1218 -39.0563 -37.9767 9.28129 -36.2818 35.8969 -31.5962 GPRESSAVG: 496000 65.9837 -22.9917 -31.4945 -41.2439 -37.9471 8.57889 -36.4771 35.7992 -31.7068 TIMING: 496000 CPU: 16106.9, 0.0324537/step Wall: 16106.9, 0.0324537/step, 1.13137 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 496000 239.3254 693.2816 710.4079 37.2524 -153139.2055 13875.3130 45.3531 0.0000 24536.3874 -113001.8848 301.9705 -137538.2722 -112941.0774 300.3072 98.9350 133.0213 398570.3313 -1.2353 -1.2234 PRESSURE: 496400 -5.35922 64.4838 -53.5331 18.1382 -220.081 181.744 -120.108 163.387 99.2814 GPRESSURE: 496400 17.7576 32.1796 -47.2761 60.0257 -152.316 143.593 -61.8632 178.165 116.99 PRESSAVG: 496400 28.6412 19.3609 31.1324 23.4774 -52.6366 -14.2761 21.2561 19.7819 10.059 GPRESSAVG: 496400 29.2022 18.5507 32.5092 24.9522 -52.8361 -13.9467 19.9129 20.1084 8.98352 TIMING: 496400 CPU: 16119.9, 0.0324778/step Wall: 16119.9, 0.0324778/step, 1.1286 hours remaining, 178.539062 MB of memory in use. ENERGY: 496400 248.0259 701.6907 731.9973 48.1500 -152530.4397 13533.5703 46.6743 0.0000 24330.5585 -112889.7727 299.4374 -137220.3312 -112830.4034 300.2457 -42.0530 -5.8561 398999.2007 -4.6454 -4.8835 PRESSURE: 496800 -153.259 -52.3304 -44.9959 8.91017 -109.987 -103.801 -128.553 -94.0887 -230.522 GPRESSURE: 496800 -139.414 38.3836 -67.7783 -67.5528 -101.954 -75.0193 -140.388 -120.668 -144.147 PRESSAVG: 496800 -20.9322 12.4943 44.4939 17.4049 -38.9318 63.5475 -1.56655 69.0071 34.0849 GPRESSAVG: 496800 -21.2549 11.6224 43.9348 17.1536 -38.1529 62.9041 0.0736676 68.5385 34.0249 TIMING: 496800 CPU: 16132.8, 0.0324714/step Wall: 16132.8, 0.0324714/step, 1.12477 hours remaining, 178.539062 MB of memory in use. ENERGY: 496800 229.3480 710.0910 714.9457 40.9573 -152589.2370 13472.0569 42.1735 0.0000 24416.9647 -112962.6999 300.5008 -137379.6646 -112901.1480 300.0202 -164.5894 -128.5051 399103.8886 -8.5930 -8.4610 PRESSURE: 497200 -78.7386 43.4635 28.5487 -31.1255 -83.6079 36.9535 34.2425 59.5223 -112.315 GPRESSURE: 497200 -7.97117 36.9703 -29.1042 -106.601 -93.5808 96.4721 4.47572 47.6495 -79.9638 PRESSAVG: 497200 21.3445 -41.9456 16.2234 -50.666 -36.5931 1.12447 36.9105 31.1961 -5.65528 GPRESSAVG: 497200 21.3205 -41.4235 16.7828 -50.5394 -37.2558 2.05463 37.2998 31.5837 -5.15466 TIMING: 497200 CPU: 16145.8, 0.0324745/step Wall: 16145.8, 0.0324745/step, 1.12127 hours remaining, 178.539062 MB of memory in use. ENERGY: 497200 233.3232 721.2241 716.5768 39.4264 -152473.5309 13566.0377 47.0409 0.0000 24387.2598 -112762.6419 300.1352 -137149.9018 -112701.6949 300.1699 -91.5537 -60.5053 399233.3163 -6.9680 -7.0300 PRESSURE: 497600 -242.014 -138.592 137.571 -126.389 -91.8111 -43.8349 153.94 -61.6322 -379.391 GPRESSURE: 497600 -229.246 -91.716 54.7372 -161.183 -13.2209 -8.28832 161.131 -120.876 -367.527 PRESSAVG: 497600 -46.9779 -27.0558 8.29694 -19.56 41.1129 -37.3305 54.1941 -9.47712 -0.430089 GPRESSAVG: 497600 -46.3319 -27.4355 7.06049 -20.0965 40.7552 -36.7189 54.1968 -10.7607 -0.942369 TIMING: 497600 CPU: 16158.8, 0.0324767/step Wall: 16158.8, 0.0324767/step, 1.11774 hours remaining, 178.539062 MB of memory in use. ENERGY: 497600 242.9710 696.8992 720.4326 39.9162 -152273.0443 13250.6823 46.3387 0.0000 24433.5820 -112842.2223 300.7053 -137275.8043 -112782.6649 300.6012 -237.7387 -203.3314 398498.8040 -2.0984 -2.1730 LDB: ============= START OF LOAD BALANCING ============== 16191.7 LDB: ============== END OF LOAD BALANCING =============== 16191.7 LDB: =============== DONE WITH MIGRATION ================ 16191.7 LDB: ============= START OF LOAD BALANCING ============== 16193.4 LDB: ============== END OF LOAD BALANCING =============== 16193.4 LDB: =============== DONE WITH MIGRATION ================ 16193.4 PRESSURE: 498000 99.7152 66.9888 111.678 139.45 397.017 25.8986 22.9103 -24.1019 99.4568 GPRESSURE: 498000 177.37 83.9461 123.388 117.761 367.736 80.7085 103.528 -69.0445 143.715 PRESSAVG: 498000 -42.046 -56.0561 33.0152 -32.3799 93.1079 -3.2263 24.9373 34.4448 -20.8426 GPRESSAVG: 498000 -42.9564 -55.9335 33.6088 -31.8644 94.1971 -3.20366 23.9755 34.9831 -20.9058 TIMING: 498000 CPU: 16171.8, 0.0324821/step Wall: 16171.8, 0.0324821/step, 1.11432 hours remaining, 178.539062 MB of memory in use. ENERGY: 498000 232.1352 702.9294 724.0762 43.1986 -152957.5445 13857.6309 44.4819 0.0000 24281.3376 -113071.7545 298.8316 -137353.0922 -113018.5848 300.4052 198.7298 229.6070 397873.6363 10.0731 10.1116 PRESSURE: 498400 52.007 184.38 56.012 228.156 -386.872 5.88303 96.3084 63.0337 -232.273 GPRESSURE: 498400 -9.77712 217.362 79.3104 172.825 -323.046 53.1244 176.295 -8.32067 -135.16 PRESSAVG: 498400 56.5189 -10.7507 24.6872 29.9602 -1.94191 -8.53469 21.1149 -23.2838 -41.341 GPRESSAVG: 498400 56.7692 -9.92397 25.0648 29.8449 -1.88241 -8.19157 20.1015 -23.8387 -41.2175 TIMING: 498400 CPU: 16184.8, 0.0324854/step Wall: 16184.8, 0.0324854/step, 1.11082 hours remaining, 178.539062 MB of memory in use. ENERGY: 498400 238.7531 699.0579 713.1829 37.3851 -152639.7407 13361.8834 52.7824 0.0000 24276.5241 -113260.1719 298.7724 -137536.6959 -113201.6668 299.7080 -189.0462 -155.9945 397514.8756 4.4120 4.5564 PRESSURE: 498800 173.573 -83.7459 9.47078 -110.861 285.632 234.526 44.2488 215.072 -256.775 GPRESSURE: 498800 143.909 -184.734 51.5827 -107.643 313.004 176.881 109.455 263.989 -157.584 PRESSAVG: 498800 40.1392 28.4578 21.4817 13.7864 -23.0074 -27.079 10.13 7.36393 31.2749 GPRESSAVG: 498800 39.7803 27.1644 20.3891 12.6297 -22.6602 -27.8484 12.621 8.80202 31.4989 TIMING: 498800 CPU: 16197.8, 0.0324773/step Wall: 16197.8, 0.0324773/step, 1.10693 hours remaining, 178.539062 MB of memory in use. ENERGY: 498800 255.8679 676.8626 710.4221 35.8230 -153136.0110 13797.4292 48.3060 0.0000 24179.7937 -113431.5067 297.5819 -137611.3004 -113364.6835 299.2358 67.4767 99.7764 396431.4360 16.1356 16.2063 PRESSURE: 499200 -78.3475 91.4393 64.8798 48.0507 -236.372 63.0348 141.971 0.598353 -109.181 GPRESSURE: 499200 5.45602 24.4154 6.44316 108.706 -208.153 86.9692 243.807 12.7749 -121.868 PRESSAVG: 499200 -30.1401 -8.22622 34.4094 -13.9012 9.07787 84.8621 66.0307 36.8634 11.4948 GPRESSAVG: 499200 -30.0754 -7.67008 36.2032 -12.4731 7.96658 84.7294 64.162 36.3328 11.9506 TIMING: 499200 CPU: 16210.8, 0.0324743/step Wall: 16210.8, 0.0324743/step, 1.10322 hours remaining, 178.539062 MB of memory in use. ENERGY: 499200 235.8000 669.2789 724.6534 36.3541 -152688.3750 13475.1060 45.7570 0.0000 24165.9855 -113335.4401 297.4119 -137501.4256 -113279.5937 298.6409 -141.3003 -108.1884 398402.4246 -3.1891 -3.3861 PRESSURE: 499600 -58.589 -52.957 78.3259 -26.5013 62.3649 138.851 124.224 113.664 -281.626 GPRESSURE: 499600 22.0488 11.9092 11.5883 -5.12808 67.8161 113.455 140.437 130.488 -266.015 PRESSAVG: 499600 -59.625 25.5076 -47.6391 32.7846 33.1935 24.6921 -16.8856 -1.19889 -13.9101 GPRESSAVG: 499600 -58.758 25.207 -48.3569 31.5182 32.493 25.2778 -15.8106 -2.19085 -14.3168 TIMING: 499600 CPU: 16223.8, 0.0324799/step Wall: 16223.8, 0.0324799/step, 1.0998 hours remaining, 178.539062 MB of memory in use. ENERGY: 499600 252.7463 666.2805 720.5531 36.3548 -152842.1954 13503.3137 39.6645 0.0000 24252.0916 -113371.1909 298.4717 -137623.2825 -113313.1735 298.1476 -92.6166 -58.7166 398286.0379 -13.4472 -13.5273 LDB: ============= START OF LOAD BALANCING ============== 16256.7 LDB: ============== END OF LOAD BALANCING =============== 16256.7 LDB: =============== DONE WITH MIGRATION ================ 16256.7 LDB: ============= START OF LOAD BALANCING ============== 16258.3 LDB: ============== END OF LOAD BALANCING =============== 16258.3 LDB: =============== DONE WITH MIGRATION ================ 16258.3 PRESSURE: 500000 -465.729 -61.5775 -166.621 -97.8206 -182.567 48.255 -75.9358 106.828 -7.52243 GPRESSURE: 500000 -454.829 -163.736 -107.246 -30.2547 -79.574 29.2508 -81.8249 87.1026 -16.3407 PRESSAVG: 500000 -33.1292 7.81913 -43.7335 14.3508 0.888693 -25.8352 -35.5984 19.5517 3.56226 GPRESSAVG: 500000 -33.7337 6.97142 -43.7336 14.8887 1.59978 -25.0448 -35.9845 19.7381 3.31872 TIMING: 500000 CPU: 16236.8, 0.0325011/step Wall: 16236.8, 0.0325011/step, 1.09691 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 254.8613 651.4699 720.8591 35.6915 -152949.1878 13607.6905 49.8007 0.0000 24234.3352 -113394.4796 298.2531 -137628.8148 -113334.7052 298.8469 -218.6061 -183.5812 399271.3943 -9.5594 -9.6051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.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: 500400 -244.875 36.5333 26.4832 32.68 -150.638 -61.1965 85.3472 -85.1502 -117.151 GPRESSURE: 500400 -133.979 40.658 89.1611 -11.3054 -98.6092 -153.487 98.906 -95.5836 -168.753 PRESSAVG: 500400 11.7476 52.58 -32.6525 32.4346 -31.7987 12.1398 25.955 24.883 9.04348 GPRESSAVG: 500400 11.6312 52.2361 -32.0696 33.0574 -31.6414 11.9114 26.1004 26.0351 9.00016 TIMING: 500400 CPU: 16249.9, 0.0328324/step Wall: 16249.9, 0.0328324/step, 1.10444 hours remaining, 178.539062 MB of memory in use. ENERGY: 500400 200.4772 684.4175 714.7565 44.8450 -152995.8557 13674.5199 47.2496 0.0000 24266.9494 -113362.6407 298.6545 -137629.5901 -113312.2073 298.4592 -170.8881 -133.7802 400058.0703 -3.6692 -3.6700 PRESSURE: 500800 54.952 -25.2589 80.629 -14.2273 135.581 12.8344 83.1125 -38.2643 357.686 GPRESSURE: 500800 44.966 2.55704 104.346 -36.6702 177.81 21.9887 -3.11564 -14.7391 422.953 PRESSAVG: 500800 -18.1984 10.308 -38.7992 32.8713 4.63438 21.068 15.7038 63.619 14.4258 GPRESSAVG: 500800 -18.122 11.8306 -39.6514 32.0735 4.66579 22.6093 16.1718 62.2409 14.5645 TIMING: 500800 CPU: 16262.9, 0.0324702/step Wall: 16262.9, 0.0324702/step, 1.08865 hours remaining, 178.539062 MB of memory in use. ENERGY: 500800 249.4683 669.2428 725.8648 37.9377 -153340.4947 13981.7537 40.6114 0.0000 24017.8298 -113617.7862 295.5886 -137635.6160 -113551.0603 298.0307 182.7396 215.2430 397533.5181 0.2872 0.3694 PRESSURE: 501200 -316.194 91.8424 -119.875 116.522 -72.9478 -108.902 -142.194 -124.192 -129.778 GPRESSURE: 501200 -290.99 162.505 -69.2361 31.8584 -111.077 -178.27 -189.651 -13.7523 -23.2745 PRESSAVG: 501200 -24.0999 7.61349 7.39959 -3.15277 -23.4755 29.9983 -0.567766 7.3583 33.708 GPRESSAVG: 501200 -23.4767 7.1543 6.3361 -4.58041 -23.999 29.3571 -0.21974 7.17982 33.7678 TIMING: 501200 CPU: 16275.9, 0.0324778/step Wall: 16275.9, 0.0324778/step, 1.0853 hours remaining, 178.539062 MB of memory in use. ENERGY: 501200 233.0767 687.2238 719.7601 44.7499 -153011.7505 13584.8628 49.1607 0.0000 24250.0585 -113442.8580 298.4466 -137692.9165 -113388.0910 297.5723 -172.9732 -141.7805 398470.2144 -4.6225 -4.5693 PRESSURE: 501600 272.201 127.368 125.088 140.528 106.805 158.328 127.514 133.94 -35.1569 GPRESSURE: 501600 253.626 192.3 47.1088 41.0298 150.622 154.638 198.964 157.2 29.0934 PRESSAVG: 501600 40.6891 -13.0088 -4.3543 1.563 -68.7629 33.4046 33.1923 32.7119 50.515 GPRESSAVG: 501600 40.6008 -14.3715 -3.69933 2.70737 -69.5243 34.4779 31.942 32.0856 51.5964 TIMING: 501600 CPU: 16288.9, 0.0324505/step Wall: 16288.9, 0.0324505/step, 1.08078 hours remaining, 178.539062 MB of memory in use. ENERGY: 501600 229.6040 677.8208 710.2431 39.5162 -153253.6701 13943.3948 45.3259 0.0000 24238.1237 -113369.6416 298.2998 -137607.7653 -113316.4910 298.3583 114.6163 144.4472 399181.3934 7.4804 7.5576 LDB: ============= START OF LOAD BALANCING ============== 16321.8 LDB: ============== END OF LOAD BALANCING =============== 16321.8 LDB: =============== DONE WITH MIGRATION ================ 16321.8 LDB: ============= START OF LOAD BALANCING ============== 16323.4 LDB: ============== END OF LOAD BALANCING =============== 16323.4 LDB: =============== DONE WITH MIGRATION ================ 16323.4 PRESSURE: 502000 -64.5652 -25.2823 72.7953 39.586 -154.79 -6.9576 86.6462 140.364 22.2805 GPRESSURE: 502000 -107.345 -5.84497 -13.6092 38.6518 -80.8341 17.2493 98.4749 151.268 84.6611 PRESSAVG: 502000 5.31604 12.0664 -36.1424 5.8853 -77.2636 42.6417 -13.2533 67.067 69.0433 GPRESSAVG: 502000 5.3575 14.6038 -35.2704 6.56983 -76.6513 41.6809 -12.0089 66.6878 67.8856 TIMING: 502000 CPU: 16301.9, 0.0324619/step Wall: 16301.9, 0.0324619/step, 1.07756 hours remaining, 178.539062 MB of memory in use. ENERGY: 502000 231.6630 704.6921 725.7542 39.5834 -152881.6859 13624.9686 41.7794 0.0000 24100.5221 -113412.7232 296.6063 -137513.2453 -113361.3080 297.5170 -65.6917 -34.5061 398239.9782 -0.9681 -1.1361 PRESSURE: 502400 -91.9414 -103.453 -50.0392 -61.5034 -0.451279 64.5919 -100.063 84.9821 -39.4894 GPRESSURE: 502400 -61.8848 -180.118 -2.30581 98.2047 54.076 -20.2932 -86.2563 160.247 -26.178 PRESSAVG: 502400 -49.6422 -3.17994 -0.0872832 38.0093 73.7578 -31.1834 -18.9092 -14.0589 -7.96058 GPRESSAVG: 502400 -49.2956 -4.47598 -0.273015 38.8854 73.7292 -31.6014 -20.0205 -13.5637 -7.89753 TIMING: 502400 CPU: 16314.8, 0.0324298/step Wall: 16314.8, 0.0324298/step, 1.07288 hours remaining, 178.539062 MB of memory in use. ENERGY: 502400 234.0340 695.4548 719.2442 36.0591 -153213.2418 13721.2849 48.2832 0.0000 24410.5404 -113348.3412 300.4217 -137758.8816 -113290.5958 298.6630 -43.9607 -11.3289 398996.6245 5.3850 5.5120 PRESSURE: 502800 -235.164 -11.5065 21.6438 76.3564 -14.9833 -102.909 11.4562 -17.7 -104.283 GPRESSURE: 502800 -206.509 -40.5822 13.6422 113.055 11.0775 -108.372 92.0337 1.43135 -60.4408 PRESSAVG: 502800 -8.61607 -47.293 -9.59351 -43.7654 26.7117 29.992 -11.7429 35.8774 8.52077 GPRESSAVG: 502800 -8.67624 -46.6451 -10.6681 -44.9987 25.984 29.8724 -9.70642 35.5773 9.14839 TIMING: 502800 CPU: 16327.8, 0.0324323/step Wall: 16327.8, 0.0324323/step, 1.06936 hours remaining, 178.539062 MB of memory in use. ENERGY: 502800 232.5566 673.3035 723.7509 42.7499 -153060.1271 13726.7880 43.0776 0.0000 24280.8862 -113337.0144 298.8260 -137617.9006 -113280.9656 299.1047 -118.1437 -85.2908 400362.6094 8.8721 8.8187 PRESSURE: 503200 -135.013 -197.129 92.9596 -149.639 33.3586 -97.9349 107.096 -80.4578 10.8799 GPRESSURE: 503200 -76.7122 -117.052 113.141 -113.833 54.317 -102.403 220.043 -174.565 14.5205 PRESSAVG: 503200 1.82191 -47.8834 -2.57624 -56.1753 61.421 -8.67838 -1.50925 -17.7962 -52.9135 GPRESSAVG: 503200 2.05682 -47.9738 -2.29349 -56.0883 61.4063 -8.69804 -2.03524 -17.9588 -53.0686 TIMING: 503200 CPU: 16340.8, 0.0324318/step Wall: 16340.8, 0.0324318/step, 1.06574 hours remaining, 178.539062 MB of memory in use. ENERGY: 503200 260.8017 670.7708 726.0563 42.6784 -153094.9484 13812.5804 41.7746 0.0000 24154.7252 -113385.5610 297.2734 -137540.2862 -113326.0139 299.0576 -30.2581 -2.6249 398454.6917 3.4431 3.4648 PRESSURE: 503600 -225.302 -14.2035 -160.874 -1.87148 -122.102 58.7199 -138.235 23.2615 -280.756 GPRESSURE: 503600 -219.064 96.7662 -108.56 -25.6774 -76.9057 45.3455 -167.204 34.6089 -217.626 PRESSAVG: 503600 -10.0559 29.0404 -9.28276 19.5912 32.9971 68.2712 -2.74355 35.4883 -5.04774 GPRESSAVG: 503600 -10.25 28.7608 -10.6565 19.0107 33.4345 68.083 -2.88363 37.1083 -5.73148 TIMING: 503600 CPU: 16353.8, 0.032456/step Wall: 16353.8, 0.032456/step, 1.06293 hours remaining, 178.539062 MB of memory in use. ENERGY: 503600 238.1304 702.1529 721.4937 45.5635 -152723.9087 13560.5975 42.7007 0.0000 24176.7089 -113236.5610 297.5439 -137413.2699 -113177.8427 298.2766 -209.3866 -171.1985 399846.6083 5.9645 5.8177 LDB: ============= START OF LOAD BALANCING ============== 16386.7 LDB: ============== END OF LOAD BALANCING =============== 16386.7 LDB: =============== DONE WITH MIGRATION ================ 16386.7 LDB: ============= START OF LOAD BALANCING ============== 16388.3 LDB: ============== END OF LOAD BALANCING =============== 16388.3 LDB: =============== DONE WITH MIGRATION ================ 16388.3 PRESSURE: 504000 -397.571 19.9748 124.494 9.6191 -119.375 -128.897 140.39 -108.162 -142.808 GPRESSURE: 504000 -355.332 80.6651 142.638 21.9086 -50.7556 -30.4297 111.948 -88.3628 -147.35 PRESSAVG: 504000 -6.3852 7.01524 -23.7403 -10.2433 -53.4272 -1.91823 -2.25396 30.0303 51.4489 GPRESSAVG: 504000 -7.32385 7.48213 -21.2075 -9.01964 -53.0722 -3.0531 -3.65522 29.2879 52.433 TIMING: 504000 CPU: 16366.7, 0.0324687/step Wall: 16366.7, 0.0324687/step, 1.05974 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 504000 250.0862 689.5768 715.2335 41.5992 -152862.1573 13542.2939 46.5068 0.0000 24210.5389 -113366.3221 297.9603 -137576.8610 -113302.4600 298.3185 -219.9180 -184.4791 399185.2755 -2.7878 -2.6544 PRESSURE: 504400 -232.388 -204.435 125.432 -187.746 -90.0379 40.9581 83.7804 -29.2662 -170.844 GPRESSURE: 504400 -248.991 -180.34 203.208 -189.913 -65.315 91.8486 124.908 -91.4912 -93.0865 PRESSAVG: 504400 55.4911 4.85404 -9.88062 -2.9357 -46.5169 -21.9032 -9.76141 -31.7172 18.205 GPRESSAVG: 504400 56.4828 5.53998 -10.9584 -4.19346 -47.1935 -21.6238 -8.43533 -31.5437 17.6301 TIMING: 504400 CPU: 16379.7, 0.0324613/step Wall: 16379.7, 0.0324613/step, 1.0559 hours remaining, 178.539062 MB of memory in use. ENERGY: 504400 253.9321 673.8990 721.9690 34.0126 -153109.8548 13690.1913 41.8525 0.0000 24361.4333 -113332.5651 299.8173 -137693.9984 -113276.2480 299.0946 -164.4233 -135.7975 398405.5866 9.0597 8.9732 PRESSURE: 504800 -41.4335 -171.188 81.4243 -131.939 -87.8968 -86.0852 96.3073 -114.774 -185.754 GPRESSURE: 504800 -33.316 -114.965 158.67 -150.043 -2.34942 -76.6147 32.1101 -55.9393 -173.22 PRESSAVG: 504800 6.1899 -40.9675 34.9103 -29.5822 -12.7675 80.9476 19.4391 38.9684 3.02432 GPRESSAVG: 504800 5.66818 -41.4307 34.7116 -29.5842 -12.7461 81.3187 20.0695 39.3232 3.35418 TIMING: 504800 CPU: 16392.7, 0.0324596/step Wall: 16392.7, 0.0324596/step, 1.05223 hours remaining, 178.539062 MB of memory in use. ENERGY: 504800 258.3956 687.2093 723.4837 52.7682 -153079.0192 13844.9804 44.6967 0.0000 24057.0401 -113410.4452 296.0712 -137467.4853 -113361.2701 299.1024 -105.0281 -69.6283 400292.9903 -1.1844 -1.2413 PRESSURE: 505200 133.302 -167.252 -1.47611 -201.369 21.1109 82.0395 -22.9093 69.9015 482.122 GPRESSURE: 505200 179.125 -226.487 -40.9683 -95.9881 64.4239 30.2754 63.3467 49.1751 481.973 PRESSAVG: 505200 32.5073 -0.424463 -41.9364 2.23904 0.8482 -5.22548 -19.8491 -15.3474 -41.3987 GPRESSAVG: 505200 32.7625 -1.20666 -42.6323 3.48558 0.747511 -4.84274 -20.3913 -14.9377 -41.516 TIMING: 505200 CPU: 16405.7, 0.0324376/step Wall: 16405.7, 0.0324376/step, 1.04791 hours remaining, 178.539062 MB of memory in use. ENERGY: 505200 229.6469 683.5005 706.4997 33.0499 -153474.1645 14051.4982 47.8892 0.0000 24351.9400 -113370.1401 299.7005 -137722.0801 -113309.2351 298.8798 212.1784 241.8404 397403.6304 -2.6811 -2.6687 PRESSURE: 505600 -95.4029 185.898 -35.4205 147.175 125.178 -18.5631 -35.5498 -0.0626142 -418.284 GPRESSURE: 505600 -36.5887 175.853 -16.4302 124.256 112.468 -30.4566 -128.672 43.1394 -358.069 PRESSAVG: 505600 66.6887 -14.8172 60.9273 -24.1813 -35.6661 21.4991 53.4258 11.5743 -13.1624 GPRESSAVG: 505600 66.0989 -15.9067 61.5903 -24.2385 -35.1542 20.2646 53.9637 12.047 -13.3502 TIMING: 505600 CPU: 16418.7, 0.0324487/step Wall: 16418.7, 0.0324487/step, 1.04467 hours remaining, 178.539062 MB of memory in use. ENERGY: 505600 254.9905 674.8144 705.5513 43.3423 -152951.1025 13716.2958 42.2306 0.0000 24130.1634 -113383.7142 296.9711 -137513.8776 -113327.0831 298.9136 -129.5030 -94.0633 398967.9770 5.9534 5.8648 LDB: ============= START OF LOAD BALANCING ============== 16451.6 LDB: ============== END OF LOAD BALANCING =============== 16451.6 LDB: =============== DONE WITH MIGRATION ================ 16451.6 LDB: ============= START OF LOAD BALANCING ============== 16453.2 LDB: ============== END OF LOAD BALANCING =============== 16453.2 LDB: =============== DONE WITH MIGRATION ================ 16453.2 PRESSURE: 506000 -106.516 98.1694 -47.252 63.9627 -168.379 109.644 -16.0778 115.27 -50.8963 GPRESSURE: 506000 -121.704 103.411 -22.5053 30.2149 -74.1194 108.105 -34.8655 68.5668 -12.2772 PRESSAVG: 506000 49.7075 -22.6386 13.137 -46.7231 -64.4519 8.76879 18.5715 18.6503 16.1259 GPRESSAVG: 506000 49.6945 -21.059 12.8654 -47.68 -64.6511 9.84183 18.2781 17.473 16.0082 TIMING: 506000 CPU: 16431.7, 0.0324472/step Wall: 16431.7, 0.0324472/step, 1.04101 hours remaining, 178.539062 MB of memory in use. ENERGY: 506000 248.2437 675.4695 722.4982 39.4594 -153001.1949 13715.3445 44.9747 0.0000 24090.9085 -113464.2965 296.4880 -137555.2050 -113407.1240 298.0176 -108.5971 -69.3667 399873.0101 0.4605 0.3505 PRESSURE: 506400 53.5109 177.985 93.9701 172.656 -32.6449 -182.562 54.1299 -172.573 -170.879 GPRESSURE: 506400 93.6058 138.527 110.275 165.905 -57.2736 -121.837 62.9325 -128.606 -85.8858 PRESSAVG: 506400 63.143 -25.0185 9.51806 -12.4974 -10.3236 27.1688 19.602 3.417 0.444689 GPRESSAVG: 506400 63.2231 -25.7184 8.51413 -11.8523 -11.0025 26.2972 19.9043 4.10922 0.798638 TIMING: 506400 CPU: 16444.6, 0.0324519/step Wall: 16444.6, 0.0324519/step, 1.03756 hours remaining, 178.539062 MB of memory in use. ENERGY: 506400 226.9242 676.4771 717.1658 45.3769 -152785.7179 13554.2390 45.7987 0.0000 24174.7894 -113344.9468 297.5203 -137519.7362 -113287.8749 298.3490 -50.0043 -16.5179 397759.1692 17.7547 17.6731 PRESSURE: 506800 96.8517 -58.4184 -121.941 -73.573 -131.845 -20.1887 -49.2692 -0.125532 -114.215 GPRESSURE: 506800 165.836 41.2439 -114.562 -105.988 -122.786 -4.38989 5.12977 -34.7891 -90.2119 PRESSAVG: 506800 25.5118 -31.5406 -11.2311 -25.1475 -42.7529 -24.3753 6.80407 -15.6812 19.3031 GPRESSAVG: 506800 25.6274 -32.9711 -8.3798 -24.342 -42.4086 -23.533 6.07901 -15.8063 19.246 TIMING: 506800 CPU: 16457.6, 0.0324372/step Wall: 16457.6, 0.0324372/step, 1.03348 hours remaining, 178.539062 MB of memory in use. ENERGY: 506800 232.8734 690.6160 720.9776 46.0324 -152997.4867 13836.7204 42.8221 0.0000 24192.5851 -113234.8598 297.7393 -137427.4449 -113181.4876 298.5754 -49.7360 -15.7206 399332.1879 0.6873 0.8216 PRESSURE: 507200 178.373 -114.295 -49.979 -143.39 72.1469 160.562 -38.9731 116.017 244.995 GPRESSURE: 507200 258.372 -140.623 -68.8948 -132.428 124.941 197.33 -26.2895 109.996 213.029 PRESSAVG: 507200 36.234 34.9407 -16.4455 27.85 -42.3504 25.0258 6.55698 10.5171 16.3795 GPRESSAVG: 507200 36.0274 35.3712 -17.3816 27.7831 -42.892 25.1922 7.39997 9.87885 17.2079 TIMING: 507200 CPU: 16470.6, 0.032439/step Wall: 16470.6, 0.032439/step, 1.02994 hours remaining, 178.539062 MB of memory in use. ENERGY: 507200 237.0466 697.9993 726.4701 36.4373 -153125.2908 13996.3698 42.2390 0.0000 24374.1663 -113014.5626 299.9740 -137388.7288 -112955.7293 299.2584 165.1720 198.7804 399508.6478 3.4210 3.4478 PRESSURE: 507600 56.7728 -0.227641 -133.093 32.6255 157.208 75.4685 -88.5499 76.7089 -15.6261 GPRESSURE: 507600 135.096 83.2905 -206.104 11.094 118.607 -22.5604 -46.2038 39.1546 61.2691 PRESSAVG: 507600 35.1158 4.56825 -21.7385 -13.6286 11.8927 10.2108 -6.55892 2.45487 -16.1385 GPRESSAVG: 507600 34.973 5.35558 -22.9623 -14.2923 12.1268 10.4396 -7.18191 2.3975 -15.8366 TIMING: 507600 CPU: 16483.6, 0.0324647/step Wall: 16483.6, 0.0324647/step, 1.02715 hours remaining, 178.539062 MB of memory in use. ENERGY: 507600 231.8025 684.7041 726.5768 39.3309 -152555.0161 13549.0611 48.5531 0.0000 24526.2292 -112748.7583 301.8455 -137274.9875 -112687.1929 300.5067 66.1181 104.9908 397632.9341 10.2900 10.4211 LDB: ============= START OF LOAD BALANCING ============== 16516.5 LDB: ============== END OF LOAD BALANCING =============== 16516.5 LDB: =============== DONE WITH MIGRATION ================ 16516.5 LDB: ============= START OF LOAD BALANCING ============== 16518.1 LDB: ============== END OF LOAD BALANCING =============== 16518.1 LDB: =============== DONE WITH MIGRATION ================ 16518.1 PRESSURE: 508000 -263.437 27.7403 -115.332 52.7422 -233.606 -155.547 -166.513 -162.163 -74.9815 GPRESSURE: 508000 -232.299 49.126 -169.359 -31.4216 -223.169 -226.342 -134.453 -156.273 -12.4745 PRESSAVG: 508000 26.8692 -22.6546 54.3365 18.8725 -46.7375 -7.65636 76.8508 -23.3953 -2.55333 GPRESSAVG: 508000 27.187 -23.0838 55.7916 19.5795 -46.369 -7.78058 76.9062 -22.7224 -3.41722 TIMING: 508000 CPU: 16496.6, 0.0324621/step Wall: 16496.6, 0.0324621/step, 1.02346 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 508000 253.9195 697.7167 749.5841 48.0153 -152671.3889 13558.6983 46.7495 0.0000 24443.8508 -112872.8547 300.8316 -137316.7056 -112805.5847 300.7857 -190.6748 -155.9810 399227.6408 -7.4739 -7.5331 PRESSURE: 508400 -47.4641 57.318 -107.227 -0.872775 -138.208 -121.1 -75.3305 -117.507 -208.746 GPRESSURE: 508400 0.878314 4.23298 8.92945 75.3882 -66.9048 -109.946 -84.3318 -70.4742 -224.189 PRESSAVG: 508400 -2.56158 57.1144 -28.6964 53.9719 3.51254 -37.0738 -38.5369 -50.707 6.53778 GPRESSAVG: 508400 -1.92503 57.2678 -29.6987 53.733 2.43624 -37.2236 -38.445 -51.2606 7.13073 TIMING: 508400 CPU: 16509.5, 0.0324427/step Wall: 16509.5, 0.0324427/step, 1.01924 hours remaining, 178.539062 MB of memory in use. ENERGY: 508400 232.3876 673.8397 722.2754 43.1818 -152727.8241 13524.8855 45.9253 0.0000 24641.7795 -112843.5492 303.2676 -137485.3287 -112784.6415 300.0106 -131.4727 -96.7385 398209.8001 2.4962 2.5473 PRESSURE: 508800 -101.433 28.7075 12.9957 8.54114 -319.012 156.095 15.7392 163.573 -493.588 GPRESSURE: 508800 -59.6548 18.9892 55.7464 9.22105 -303.78 161.866 -92.0239 121.092 -440.562 PRESSAVG: 508800 23.1084 52.9457 -32.438 13.468 -2.875 -19.9206 -47.1385 -21.8592 9.32067 GPRESSAVG: 508800 22.8936 53.3725 -31.5252 12.9217 -2.09601 -20.1336 -47.8729 -21.7032 9.66608 TIMING: 508800 CPU: 16522.5, 0.0324608/step Wall: 16522.5, 0.0324608/step, 1.0162 hours remaining, 178.539062 MB of memory in use. ENERGY: 508800 242.0399 699.2578 722.0728 47.5526 -152152.4068 13290.5341 53.0302 0.0000 24233.4044 -112864.5150 298.2417 -137097.9194 -112804.7141 300.5958 -304.6778 -267.9987 399295.6325 9.8514 10.1546 PRESSURE: 509200 -222.954 34.0146 30.3777 69.1508 60.1714 195.799 77.3757 187.9 -250.151 GPRESSURE: 509200 -159.543 72.525 -52.5481 49.6129 62.5213 140.636 82.0907 285.372 -199.073 PRESSAVG: 509200 50.4308 -18.0696 21.843 -52.279 -51.6939 -47.8764 5.6814 -39.0399 4.41349 GPRESSAVG: 509200 49.7496 -18.3883 21.1168 -53.4277 -51.6264 -48.3318 5.01292 -38.4003 4.99403 TIMING: 509200 CPU: 16535.5, 0.0324615/step Wall: 16535.5, 0.0324615/step, 1.01262 hours remaining, 178.539062 MB of memory in use. ENERGY: 509200 223.7610 678.5111 725.0704 47.6427 -152648.1245 13583.9282 47.6242 0.0000 24444.2251 -112897.3618 300.8363 -137341.5869 -112837.9241 300.3945 -137.6444 -98.6981 400562.4064 1.0501 1.0391 PRESSURE: 509600 4.28017 73.9434 -13.9885 56.771 45.1235 -83.0544 49.187 -72.5363 121.305 GPRESSURE: 509600 41.6173 -48.0646 -96.0756 127.765 37.4434 -161.896 92.9638 -33.2921 180.41 PRESSAVG: 509600 -0.799282 -73.0999 10.7716 -68.9268 0.833341 -19.5806 72.6746 7.43231 28.9663 GPRESSAVG: 509600 -0.312484 -72.7662 10.8336 -68.7782 1.11129 -20.9893 72.3526 7.51406 28.3972 TIMING: 509600 CPU: 16548.5, 0.0324686/step Wall: 16548.5, 0.0324686/step, 1.00923 hours remaining, 178.539062 MB of memory in use. ENERGY: 509600 244.8940 714.5888 724.1600 43.2194 -152788.6399 13782.9355 47.4608 0.0000 24381.8741 -112849.5073 300.0689 -137231.3814 -112787.0354 300.0133 56.9030 86.4902 400038.6683 9.6668 9.7320 LDB: ============= START OF LOAD BALANCING ============== 16581.4 LDB: ============== END OF LOAD BALANCING =============== 16581.4 LDB: =============== DONE WITH MIGRATION ================ 16581.4 LDB: ============= START OF LOAD BALANCING ============== 16583 LDB: ============== END OF LOAD BALANCING =============== 16583 LDB: =============== DONE WITH MIGRATION ================ 16583 PRESSURE: 510000 -383.274 157.597 119.737 35.088 -340.706 75.1189 15.5819 93.1688 -129.31 GPRESSURE: 510000 -408.412 173.035 251.261 -33.2648 -258.799 141.489 -82.875 4.54617 -78.2269 PRESSAVG: 510000 61.0548 5.03258 0.802073 -0.158853 -26.4146 55.5076 -11.1766 34.5212 -5.3725 GPRESSAVG: 510000 61.3488 4.18728 0.543208 0.108491 -26.0004 58.0517 -10.8394 33.195 -5.9395 TIMING: 510000 CPU: 16561.5, 0.0324827/step Wall: 16561.5, 0.0324827/step, 1.00606 hours remaining, 178.539062 MB of memory in use. ENERGY: 510000 240.6383 702.5452 735.2610 38.8723 -152582.3642 13373.0191 48.5029 0.0000 24483.3240 -112960.2013 301.3174 -137443.5253 -112906.1004 300.6310 -284.4299 -248.4794 399117.5493 9.7559 9.8030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 510000 WRITING COORDINATES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 510400 59.4643 51.2809 24.701 53.3216 232.627 117.101 5.22719 74.7484 201.167 GPRESSURE: 510400 134.473 84.6588 26.2933 56.256 263.967 111.551 -28.7266 13.7086 211.946 PRESSAVG: 510400 33.7069 -95.6853 -6.8826 -78.6435 -8.70134 16.0136 -29.6709 3.91708 -30.1911 GPRESSAVG: 510400 33.8696 -95.4687 -7.2328 -78.3425 -8.9571 14.7338 -29.5415 4.96809 -29.8572 TIMING: 510400 CPU: 16574.5, 0.0326331/step Wall: 16574.5, 0.0326331/step, 1.00709 hours remaining, 178.539062 MB of memory in use. ENERGY: 510400 238.2104 666.0437 734.8614 38.2453 -153281.3871 13958.4482 42.7584 0.0000 24542.4009 -113060.4189 302.0445 -137602.8197 -112999.6329 300.2024 164.4196 203.4621 398236.8783 -1.7285 -1.6482 PRESSURE: 510800 138.334 -75.5598 -3.80513 -98.1475 26.7756 94.1579 4.55703 136.12 196.389 GPRESSURE: 510800 157.486 -83.561 -22.6359 -24.9512 100.267 114.208 -50.9323 63.6525 216.197 PRESSAVG: 510800 1.94205 11.9514 -52.4797 -16.2613 6.60123 -11.9651 -39.0195 -17.6542 -26.0795 GPRESSAVG: 510800 1.20073 12.6542 -52.0972 -16.8532 7.35446 -11.1427 -39.0472 -18.9501 -25.7919 TIMING: 510800 CPU: 16587.5, 0.0324491/step Wall: 16587.5, 0.0324491/step, 0.99781 hours remaining, 178.539062 MB of memory in use. ENERGY: 510800 251.6146 666.3751 722.4053 45.5853 -153242.1572 14146.8492 38.9456 0.0000 24291.5480 -113078.8342 298.9572 -137370.3821 -113016.8220 299.8272 120.4996 157.9835 400136.2956 -5.8454 -5.7456 PRESSURE: 511200 28.5073 -16.0915 -51.2587 29.5462 49.9675 -134.239 -12.8764 -117 231.889 GPRESSURE: 511200 13.7059 -40.1467 74.9809 -9.89986 155.494 -125.959 -17.593 -106.871 251.484 PRESSAVG: 511200 17.1498 -30.426 -7.19052 -4.5517 29.936 33.9553 -7.70898 7.19219 -45.9305 GPRESSAVG: 511200 17.5673 -31.334 -8.61536 -3.27677 29.5841 33.6536 -7.01366 8.40358 -46.3236 TIMING: 511200 CPU: 16600.5, 0.0324748/step Wall: 16600.5, 0.0324748/step, 0.994991 hours remaining, 178.539062 MB of memory in use. ENERGY: 511200 231.6569 679.9342 726.7815 46.4006 -153028.6104 13837.4805 40.4596 0.0000 24538.2986 -112927.5985 301.9940 -137465.8972 -112874.5998 300.4109 103.4545 140.2280 398993.4067 0.3851 0.2759 PRESSURE: 511600 -53.624 -91.9749 131.453 8.0271 -106.215 -139.415 200.079 -141.313 -326.895 GPRESSURE: 511600 1.28136 -25.7485 71.9442 8.32079 -90.4358 -147.608 174.323 -155.042 -299.091 PRESSAVG: 511600 -17.2308 28.1582 8.84406 66.0169 14.3936 20.2626 18.5096 38.4492 8.91963 GPRESSAVG: 511600 -17.2508 27.5971 9.24368 66.7371 13.9496 21.0341 17.6941 37.4909 9.08837 TIMING: 511600 CPU: 16613.5, 0.0324388/step Wall: 16613.5, 0.0324388/step, 0.990286 hours remaining, 178.539062 MB of memory in use. ENERGY: 511600 228.6565 705.7721 714.9113 40.4357 -152795.5534 13583.6652 45.0821 0.0000 24467.2667 -113009.7638 301.1198 -137477.0305 -112946.7858 299.7573 -162.2450 -129.4150 399135.6131 2.0275 1.9291 LDB: ============= START OF LOAD BALANCING ============== 16646.4 LDB: ============== END OF LOAD BALANCING =============== 16646.4 LDB: =============== DONE WITH MIGRATION ================ 16646.4 LDB: ============= START OF LOAD BALANCING ============== 16648 LDB: ============== END OF LOAD BALANCING =============== 16648 LDB: =============== DONE WITH MIGRATION ================ 16648 PRESSURE: 512000 -174.887 -208.748 42.9509 -182.634 -109.943 -32.9505 78.029 -25.0304 116.585 GPRESSURE: 512000 -144.547 -211.31 55.5888 -98.4234 -95.7171 -111.998 -28.0552 79.8832 173.553 PRESSAVG: 512000 -9.62324 -4.10681 -0.453309 13.2969 2.22436 -5.46612 6.82686 -43.0328 6.72465 GPRESSAVG: 512000 -9.17455 -4.08306 0.578456 12.379 2.86022 -5.92265 5.95079 -43.0249 6.04024 TIMING: 512000 CPU: 16626.5, 0.0324413/step Wall: 16626.5, 0.0324413/step, 0.986755 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 512000 202.0910 672.1290 711.0981 37.1254 -152836.8778 13695.2891 41.8659 0.0000 24281.3565 -113195.9227 298.8318 -137477.2792 -113136.1771 299.2893 -56.0817 -22.2370 400060.0086 -0.2247 -0.0914 PRESSURE: 512400 68.0842 -36.7003 -161.337 -71.684 -372.795 34.2457 -118.79 34.5481 -204.765 GPRESSURE: 512400 113.982 -32.3684 -89.6592 -68.1351 -386.319 -30.2204 -88.675 48.1162 -132.721 PRESSAVG: 512400 23.9035 41.87 -32.5208 -4.22863 25.5086 -37.5485 14.5195 -41.5688 -29.5668 GPRESSAVG: 512400 23.6336 41.5856 -33.8168 -4.03398 25.4876 -37.6041 15.9554 -41.0287 -29.1113 TIMING: 512400 CPU: 16639.4, 0.0324312/step Wall: 16639.4, 0.0324312/step, 0.982845 hours remaining, 178.539062 MB of memory in use. ENERGY: 512400 220.8468 691.3935 722.1944 40.8762 -152581.4968 13460.7678 38.8604 0.0000 24295.5582 -113110.9993 299.0066 -137406.5575 -113052.3877 299.2983 -169.8252 -135.0191 397752.5970 6.6151 6.6699 PRESSURE: 512800 -117.118 -63.0942 -65.1992 -7.60652 159.043 5.06805 -8.76487 -49.895 100.185 GPRESSURE: 512800 -75.1706 -18.8152 -12.3151 105.939 150.161 31.8089 8.49792 -27.8773 158.768 PRESSAVG: 512800 56.276 41.7445 -28.4783 36.3717 -14.5339 -70.8551 -12.7357 -68.7543 -4.03301 GPRESSAVG: 512800 56.8145 42.8265 -28.4236 34.6862 -14.9262 -70.625 -12.4205 -67.8348 -4.51704 TIMING: 512800 CPU: 16652.4, 0.0324186/step Wall: 16652.4, 0.0324186/step, 0.978863 hours remaining, 178.539062 MB of memory in use. ENERGY: 512800 222.2128 655.2856 716.9628 38.0317 -152968.8791 13796.8550 38.9725 0.0000 24454.3645 -113046.1942 300.9610 -137500.5587 -112982.8788 299.9380 47.3701 77.9194 398446.3333 12.5697 12.4571 PRESSURE: 513200 22.8306 -167.718 137.327 -156.83 141.236 -38.7059 161.679 -58.3592 99.3969 GPRESSURE: 513200 68.6395 -91.0525 130.265 -116.001 131.378 -2.85873 169.317 -106.194 167.75 PRESSAVG: 513200 9.84425 -13.4404 -3.45376 -1.93665 15.4649 6.67127 18.0428 3.12991 45.0317 GPRESSAVG: 513200 9.84497 -13.398 -3.20638 -0.624276 14.9368 6.3035 17.6462 2.87475 45.6701 TIMING: 513200 CPU: 16665.4, 0.032422/step Wall: 16665.4, 0.032422/step, 0.975363 hours remaining, 178.539062 MB of memory in use. ENERGY: 513200 230.3322 680.6466 730.1757 38.5203 -152557.8817 13691.8584 43.2452 0.0000 24332.6673 -112810.4361 299.4633 -137143.1034 -112756.7807 300.1092 87.8213 122.5891 399736.8518 23.4469 23.4840 PRESSURE: 513600 106.28 -294.23 107.99 -298.938 189.928 -92.7221 154.432 -182.261 163.017 GPRESSURE: 513600 129.337 -293.233 162.251 -155.331 232.581 -71.5567 217.167 -151.456 197.275 PRESSAVG: 513600 -10.9041 -74.5873 -22.1599 -55.1244 6.76668 -34.788 0.50876 -30.6376 21.454 GPRESSAVG: 513600 -10.8945 -75.9245 -21.9416 -54.9255 6.87169 -33.9238 0.448041 -32.046 21.7353 TIMING: 513600 CPU: 16678.3, 0.0324304/step Wall: 16678.3, 0.0324304/step, 0.97201 hours remaining, 178.539062 MB of memory in use. ENERGY: 513600 225.3985 651.2014 716.7850 44.3004 -153067.4638 13906.5817 41.9116 0.0000 24375.3684 -113105.9168 299.9888 -137481.2852 -113050.7282 299.5959 153.0747 186.3977 398951.1569 5.7722 5.9042 LDB: ============= START OF LOAD BALANCING ============== 16711.2 LDB: ============== END OF LOAD BALANCING =============== 16711.2 LDB: =============== DONE WITH MIGRATION ================ 16711.2 LDB: ============= START OF LOAD BALANCING ============== 16712.9 LDB: ============== END OF LOAD BALANCING =============== 16712.9 LDB: =============== DONE WITH MIGRATION ================ 16712.9 PRESSURE: 514000 -145.849 -53.5547 -172.628 67.8613 -149.101 -28.9297 -79.8048 25.5191 87.7059 GPRESSURE: 514000 -94.1792 -35.918 -210.671 90.6763 -103.202 -42.6332 -32.4628 32.3962 93.2903 PRESSAVG: 514000 11.9937 -61.0018 -3.20925 -47.5812 11.9773 37.729 25.0446 25.1105 -36.9879 GPRESSAVG: 514000 12.2182 -60.6529 -2.51028 -47.1033 12.1323 37.0472 24.4427 25.8687 -37.3001 TIMING: 514000 CPU: 16691.3, 0.0324448/step Wall: 16691.3, 0.0324448/step, 0.968839 hours remaining, 178.539062 MB of memory in use. ENERGY: 514000 220.7191 658.1163 713.0034 39.2021 -152800.4697 13681.7287 43.4897 0.0000 24393.0044 -113051.2062 300.2059 -137444.2105 -113000.0763 298.9663 -69.0812 -34.6971 398832.9233 -4.3390 -4.3165 PRESSURE: 514400 56.6567 -14.5043 71.0707 -21.2042 -135.521 69.8961 100.596 38.1484 54.8228 GPRESSURE: 514400 38.2507 1.20946 61.0978 -32.0248 -47.815 154.941 120.961 -4.36349 86.1432 PRESSAVG: 514400 -9.92102 -57.1273 -39.1741 -17.5365 -49.8423 -31.6186 11.2508 18.8528 82.5198 GPRESSAVG: 514400 -10.2707 -56.1075 -39.2162 -17.6278 -48.8827 -30.2576 11.4367 18.4406 81.9173 TIMING: 514400 CPU: 16704.3, 0.0324453/step Wall: 16704.3, 0.0324453/step, 0.965249 hours remaining, 178.539062 MB of memory in use. ENERGY: 514400 233.5102 724.8057 722.2192 43.9316 -152955.8684 13729.5703 38.4514 0.0000 24424.4429 -113038.9369 300.5928 -137463.3798 -112980.9508 300.1675 -8.0140 25.5263 398023.7366 7.5855 7.5880 PRESSURE: 514800 -459.067 -10.6601 40.9971 43.2587 12.3019 134.827 84.0218 211.706 148.65 GPRESSURE: 514800 -396.5 10.2608 23.211 -25.9597 8.65714 61.4647 51.375 246.002 197.652 PRESSAVG: 514800 -88.7156 -18.117 -8.6112 3.01565 70.1073 47.5384 -8.26502 60.0117 22.5574 GPRESSAVG: 514800 -89.1229 -17.8033 -9.88646 1.20007 69.9814 46.724 -7.554 60.1176 23.1901 TIMING: 514800 CPU: 16717.3, 0.0324668/step Wall: 16717.3, 0.0324668/step, 0.962279 hours remaining, 178.539062 MB of memory in use. ENERGY: 514800 229.9978 699.7382 714.7728 37.3318 -152499.9788 13563.2014 44.6600 0.0000 24390.0136 -112820.2633 300.1691 -137210.2769 -112766.3728 300.0882 -99.3715 -63.3969 399784.5077 1.3163 1.3495 PRESSURE: 515200 86.7279 83.5739 -147.405 121.297 -99.7962 -71.553 -149.726 39.7375 163.784 GPRESSURE: 515200 23.4439 41.6705 -164.223 82.552 8.59124 -42.065 -174.911 20.1366 212.707 PRESSAVG: 515200 -70.3268 -16.5036 -23.6924 -11.8589 49.4979 -14.2339 26.6549 8.48814 -7.96352 GPRESSAVG: 515200 -69.952 -17.1652 -22.5044 -10.038 49.7158 -13.4094 26.7654 7.89515 -8.72222 TIMING: 515200 CPU: 16730.3, 0.0324417/step Wall: 16730.3, 0.0324417/step, 0.957931 hours remaining, 178.539062 MB of memory in use. ENERGY: 515200 247.3792 664.4049 714.0053 40.4550 -152866.6512 13886.8120 43.2157 0.0000 24462.5479 -112807.8313 301.0618 -137270.3792 -112746.1768 301.0468 50.2386 81.5806 400813.3796 -9.5975 -9.6528 PRESSURE: 515600 -281.099 -40.686 285.022 -59.4239 183.729 35.806 258.954 76.2908 141.481 GPRESSURE: 515600 -282.841 -76.6764 260.704 -100.636 185.698 37.6132 222.498 25.7431 250.907 PRESSAVG: 515600 4.39486 -8.95667 -19.6764 -8.39521 -15.2622 6.77231 -18.9219 28.9526 7.2366 GPRESSAVG: 515600 3.7577 -10.3261 -20.4073 -9.66989 -15.18 6.7524 -19.1487 28.3599 7.79938 TIMING: 515600 CPU: 16743.2, 0.0324462/step Wall: 16743.2, 0.0324462/step, 0.95446 hours remaining, 178.539062 MB of memory in use. ENERGY: 515600 259.0800 713.5967 715.2222 36.0079 -152889.0070 13706.4678 41.5132 0.0000 24302.2493 -113114.8699 299.0890 -137417.1192 -113057.5126 300.2682 14.7034 51.2547 397863.0918 -1.2103 -1.2076 LDB: ============= START OF LOAD BALANCING ============== 16776.1 LDB: ============== END OF LOAD BALANCING =============== 16776.1 LDB: =============== DONE WITH MIGRATION ================ 16776.1 LDB: ============= START OF LOAD BALANCING ============== 16777.8 LDB: ============== END OF LOAD BALANCING =============== 16777.8 LDB: =============== DONE WITH MIGRATION ================ 16777.8 PRESSURE: 516000 -89.5051 169.612 -37.1521 118.596 77.1857 94.5128 -18.6431 176.209 -220.992 GPRESSURE: 516000 -20.0176 159.311 -26.4585 148.382 73.3528 42.7421 15.0025 139.097 -190.051 PRESSAVG: 516000 -5.92629 -0.577275 24.4992 -4.21729 29.8362 7.26179 20.7614 14.027 -7.7402 GPRESSAVG: 516000 -4.68957 1.73751 25.4369 -3.88988 29.0866 6.70237 21.0377 15.9551 -8.50815 TIMING: 516000 CPU: 16756.2, 0.0324514/step Wall: 16756.2, 0.0324514/step, 0.951005 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 516000 215.4918 688.5017 710.8920 40.1965 -153107.3788 13629.8387 41.4759 0.0000 24488.6925 -113292.2897 301.3835 -137780.9822 -113239.1650 299.7502 -77.7706 -45.5719 398791.5603 5.3899 5.2963 PRESSURE: 516400 -225.599 -302.767 50.708 -327.128 -78.4486 64.8486 0.503849 38.9148 -151.915 GPRESSURE: 516400 -129.02 -282.073 3.03755 -274.099 -104.938 172.411 0.506269 -15.833 -119.657 PRESSAVG: 516400 -17.2269 -21.7428 15.8985 -20.2173 -6.84888 27.7887 -6.19645 10.9296 26.4187 GPRESSAVG: 516400 -18.354 -22.3714 14.8302 -19.9877 -6.76648 28.1211 -7.28572 11.0983 27.4428 TIMING: 516400 CPU: 16769.2, 0.0324451/step Wall: 16769.2, 0.0324451/step, 0.947216 hours remaining, 178.539062 MB of memory in use. ENERGY: 516400 231.8405 677.7975 709.3640 35.6630 -152562.9118 13428.9590 42.8886 0.0000 24382.9865 -113053.4127 300.0826 -137436.3992 -112996.7488 299.6671 -151.9874 -117.8717 399114.6803 0.7810 0.7741 PRESSURE: 516800 54.634 -20.4028 32.6222 -27.6909 -395.938 29.9935 -18.4983 12.6862 -14.7589 GPRESSURE: 516800 73.4739 70.0988 75.9867 -9.4076 -304.568 26.2396 20.7724 45.2184 -27.2008 PRESSAVG: 516800 13.5764 -33.5918 -3.5619 -17.6863 -55.6641 -52.8353 -44.7037 -55.5656 38.7555 GPRESSAVG: 516800 14.2003 -34.8933 -3.19393 -17.5296 -55.5979 -53.9988 -44.8396 -55.93 37.9931 TIMING: 516800 CPU: 16782.2, 0.032448/step Wall: 16782.2, 0.032448/step, 0.943696 hours remaining, 178.539062 MB of memory in use. ENERGY: 516800 212.0108 681.7180 726.5839 41.9898 -152439.6280 13444.8164 39.4840 0.0000 24406.1982 -112886.8270 300.3683 -137293.0252 -112823.4039 299.9213 -118.6878 -86.0982 399160.8490 -1.1107 -1.1349 PRESSURE: 517200 -56.2488 108.331 132.38 194.71 21.3942 -101.877 127.693 -205.354 22.5431 GPRESSURE: 517200 -8.89305 83.5029 152.858 156.832 37.3322 -47.4682 112.329 -310.347 64.8922 PRESSAVG: 517200 5.36152 19.9033 15.2263 33.433 -8.39457 80.0963 14.9161 55.0372 -0.325237 GPRESSAVG: 517200 5.19955 21.8777 15.0933 33.1952 -8.22396 82.1512 15.5922 53.8482 -0.930542 TIMING: 517200 CPU: 16795.1, 0.0324317/step Wall: 16795.1, 0.0324317/step, 0.939617 hours remaining, 178.539062 MB of memory in use. ENERGY: 517200 220.7857 734.3529 719.1306 42.7120 -152684.7955 13656.7042 47.5379 0.0000 24413.9456 -112849.6267 300.4636 -137263.5723 -112797.0462 300.3649 -4.1039 31.1105 398851.4676 -1.1194 -1.3183 PRESSURE: 517600 -120.112 133.133 -83.7874 106.733 -45.7139 60.2118 -83.5134 51.9053 -141.233 GPRESSURE: 517600 -15.8133 54.6929 -18.8985 69.751 -53.7963 38.6956 -167.186 7.75787 -117.586 PRESSAVG: 517600 -1.62829 1.17542 11.069 5.79915 13.0425 29.5045 6.44382 -30.3654 -29.8973 GPRESSAVG: 517600 -1.64505 -0.448457 12.2831 6.31032 12.6134 27.9215 4.25667 -29.5641 -29.5619 TIMING: 517600 CPU: 16808.1, 0.0324289/step Wall: 16808.1, 0.0324289/step, 0.935935 hours remaining, 178.539062 MB of memory in use. ENERGY: 517600 226.3684 674.9700 726.9097 43.8780 -152804.3266 13667.0170 38.0589 0.0000 24494.7380 -112932.3866 301.4579 -137427.1246 -112880.7916 300.8821 -102.3531 -62.3985 400403.2662 -6.1610 -6.1978 LDB: ============= START OF LOAD BALANCING ============== 16841 LDB: ============== END OF LOAD BALANCING =============== 16841 LDB: =============== DONE WITH MIGRATION ================ 16841 LDB: ============= START OF LOAD BALANCING ============== 16842.7 LDB: ============== END OF LOAD BALANCING =============== 16842.7 LDB: =============== DONE WITH MIGRATION ================ 16842.7 PRESSURE: 518000 -232.109 -56.0984 144.854 -11.1212 179.316 123.797 180.833 32.7547 269.063 GPRESSURE: 518000 -177.945 -33.7691 56.6662 -103.722 195.055 236.4 120.29 -10.831 306.702 PRESSAVG: 518000 -69.4248 42.8627 -52.2837 23.1736 29.4099 -28.7726 -29.6769 -43.488 60.2764 GPRESSAVG: 518000 -69.7907 42.7597 -53.038 22.9612 29.2469 -28.1659 -28.2435 -44.1359 60.3941 TIMING: 518000 CPU: 16821.1, 0.032452/step Wall: 16821.1, 0.032452/step, 0.932994 hours remaining, 178.539062 MB of memory in use. ENERGY: 518000 236.0699 679.9632 717.0466 34.3380 -153078.8825 13909.5561 46.7648 0.0000 24321.7569 -113133.3870 299.3290 -137455.1439 -113076.3514 300.2332 72.0902 107.9374 399105.6756 6.7538 6.6168 PRESSURE: 518400 326.007 -15.0427 -46.8934 -34.3329 117.995 -23.4476 -55.0121 -41.9961 -247.137 GPRESSURE: 518400 383.425 22.0758 -39.9571 -121.229 197.15 33.3419 26.7871 -108.601 -280.244 PRESSAVG: 518400 -4.52418 -21.3891 5.24221 7.59937 26.3919 66.1921 -3.18301 45.5685 1.76135 GPRESSAVG: 518400 -4.45797 -21.0884 5.59931 7.46397 26.9562 66.4655 -2.71303 46.0903 0.787166 TIMING: 518400 CPU: 16834.1, 0.0324574/step Wall: 16834.1, 0.0324574/step, 0.929545 hours remaining, 178.539062 MB of memory in use. ENERGY: 518400 236.8713 657.2642 711.3074 31.6697 -152901.8001 13748.6139 36.1908 0.0000 24546.6567 -112933.2260 302.0969 -137479.8827 -112873.8405 300.0527 65.6218 100.1104 398236.5610 7.8763 7.7618 PRESSURE: 518800 -81.4023 -35.0729 76.2869 13.0818 275.422 4.31827 109.687 21.323 -151.259 GPRESSURE: 518800 -55.4086 30.4152 64.4841 -13.3999 304.832 10.1199 113.503 70.2407 -106.208 PRESSAVG: 518800 -63.1875 -34.6258 -27.3901 -50.1879 133.249 36.7911 -9.97731 53.4284 -84.4914 GPRESSAVG: 518800 -63.4308 -33.6598 -27.7285 -50.1344 131.932 36.7077 -11.1379 53.4267 -82.9972 TIMING: 518800 CPU: 16847.1, 0.0324528/step Wall: 16847.1, 0.0324528/step, 0.925808 hours remaining, 178.539062 MB of memory in use. ENERGY: 518800 232.3556 646.9814 716.4003 44.2483 -153073.3189 13867.7854 42.4189 0.0000 24542.5951 -112980.5339 302.0469 -137523.1290 -112919.8863 300.2611 14.2537 47.7384 400120.1070 -4.8100 -4.8319 PRESSURE: 519200 -133.576 13.7428 27.5384 55.2794 -243.051 130.182 66.9806 41.1297 -190.168 GPRESSURE: 519200 -91.8585 -102.917 -62.1386 156.946 -177.592 120.277 120.197 -7.81941 -183.396 PRESSAVG: 519200 -26.9138 6.93362 4.65186 -3.02042 49.3339 43.3173 20.6049 38.0417 -33.0225 GPRESSAVG: 519200 -26.8086 6.45329 4.88224 -3.36355 49.6207 43.3511 20.4218 38.2947 -33.8618 TIMING: 519200 CPU: 16860, 0.0324562/step Wall: 16860, 0.0324562/step, 0.922298 hours remaining, 178.539062 MB of memory in use. ENERGY: 519200 223.0343 663.9247 725.3483 45.3067 -152816.7393 13518.0743 39.5393 0.0000 24432.1061 -113169.4057 300.6871 -137601.5118 -113110.8452 299.1313 -188.9315 -150.9488 399795.8603 -3.5341 -3.6832 PRESSURE: 519600 -54.4236 102.78 -92.7021 75.7374 -260.851 13.4185 -115.645 48.4794 6.26577 GPRESSURE: 519600 -32.1808 128.23 -52.3985 60.7275 -245.01 14.7682 -111.287 97.6012 50.9324 PRESSAVG: 519600 74.7135 20.2191 20.1687 -4.14064 -35.308 28.5432 3.66128 21.4115 -8.56253 GPRESSAVG: 519600 74.1504 19.5012 20.7965 -3.9402 -35.0584 28.2333 3.88092 22.4394 -8.41506 TIMING: 519600 CPU: 16873, 0.0324706/step Wall: 16873, 0.0324706/step, 0.919099 hours remaining, 178.539062 MB of memory in use. ENERGY: 519600 250.2387 661.6431 717.1689 43.0272 -152678.0379 13674.0600 40.3361 0.0000 24145.1727 -113146.3911 297.1558 -137291.5638 -113099.3498 299.6187 -103.0029 -75.4195 398693.8506 10.2810 10.2257 LDB: ============= START OF LOAD BALANCING ============== 16905.9 LDB: ============== END OF LOAD BALANCING =============== 16905.9 LDB: =============== DONE WITH MIGRATION ================ 16905.9 LDB: ============= START OF LOAD BALANCING ============== 16907.6 LDB: ============== END OF LOAD BALANCING =============== 16907.6 LDB: =============== DONE WITH MIGRATION ================ 16907.6 PRESSURE: 520000 -12.4145 -82.8642 145.59 38.1431 -222.384 -97.8188 148.264 -80.5789 -264.414 GPRESSURE: 520000 53.9273 -128.956 47.2185 82.1471 -239.525 -22.0253 169.272 -45.0721 -210.93 PRESSAVG: 520000 1.30281 14.8847 -23.1763 -14.8057 -50.7107 22.9753 -47.1688 32.2727 31.9347 GPRESSAVG: 520000 1.44156 14.1989 -23.4029 -14.1681 -50.2476 23.2811 -47.403 31.1844 31.6532 TIMING: 520000 CPU: 16886, 0.0324655/step Wall: 16886, 0.0324655/step, 0.915348 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520000 240.6956 659.3371 707.0175 39.5318 -152419.2488 13471.8202 42.6170 0.0000 24304.7608 -112953.4686 299.1199 -137258.2294 -112888.6865 299.9919 -166.4042 -132.1762 399814.4342 -5.8244 -5.7176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 520000 WRITING COORDINATES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 520400 -77.749 -105.61 46.6722 -126.421 -165.747 -46.0657 73.5949 -81.5584 -517.731 GPRESSURE: 520400 -105.557 -98.6181 33.0834 -34.1258 -97.1472 -73.6225 52.9862 5.23599 -452.189 PRESSAVG: 520400 22.4624 5.13548 -27.0096 51.238 79.501 -20.3485 -19.1623 2.3572 -98.5261 GPRESSAVG: 520400 23.5276 4.80814 -26.7784 51.4576 78.6645 -20.5684 -18.8506 2.55669 -98.949 TIMING: 520400 CPU: 16899.1, 0.0327824/step Wall: 16899.1, 0.0327824/step, 0.920638 hours remaining, 178.539062 MB of memory in use. ENERGY: 520400 226.5099 689.6947 730.3503 47.4509 -152582.4346 13425.3111 43.4617 0.0000 24355.1586 -113064.4975 299.7401 -137419.6562 -113004.0088 300.0432 -253.7422 -218.2975 399269.2814 1.1458 1.0810 PRESSURE: 520800 -120.499 124.954 147.892 131.345 -238.208 103.385 103.695 -9.95521 -126.847 GPRESSURE: 520800 -104.793 138.1 92.1784 159.616 -177.249 35.4369 139.59 -20.5941 -121.14 PRESSAVG: 520800 -16.8418 73.7151 41.2817 59.1377 68.2853 0.483271 22.0299 -31.2574 -60.0424 GPRESSAVG: 520800 -18.3952 74.0709 40.4163 58.7982 69.152 -0.251264 21.7854 -31.3441 -59.3317 TIMING: 520800 CPU: 16912.1, 0.0324616/step Wall: 16912.1, 0.0324616/step, 0.908022 hours remaining, 178.539062 MB of memory in use. ENERGY: 520800 226.2906 670.8754 715.3048 36.4532 -152575.5837 13589.9123 38.4976 0.0000 24436.9783 -112861.2716 300.7471 -137298.2499 -112801.8368 301.0769 -161.8516 -134.3939 400652.4571 -2.8663 -2.8583 PRESSURE: 521200 -6.40733 27.518 80.4734 60.1353 241.417 143.649 117.761 108.217 -293.707 GPRESSURE: 521200 15.382 30.7081 51.3623 6.75951 260.957 209.941 87.1319 61.0008 -246.346 PRESSAVG: 521200 13.2681 5.47434 20.0761 -9.89923 1.11371 17.9789 16.6837 -4.24671 -31.6014 GPRESSAVG: 521200 14.1961 6.55493 21.9148 -10.1981 0.537956 19.237 16.5086 -4.10248 -31.8475 TIMING: 521200 CPU: 16925.1, 0.0324463/step Wall: 16925.1, 0.0324463/step, 0.903991 hours remaining, 178.539062 MB of memory in use. ENERGY: 521200 211.2926 695.2222 722.4582 42.1079 -152240.9651 13561.0147 40.5169 0.0000 24128.2327 -112840.1199 296.9473 -136968.3525 -112782.7440 300.9221 -19.5658 9.9979 400102.6372 -5.7399 -5.7045 PRESSURE: 521600 165.002 71.5928 21.1967 -50.2912 295.081 38.7002 -10.9148 88.6959 -23.0272 GPRESSURE: 521600 184.074 57.3484 19.0275 -77.837 351.952 -13.5441 -24.5734 105.143 -5.76654 PRESSAVG: 521600 41.8279 -52.5116 -25.5164 -40.5267 99.8925 59.1144 2.77565 66.0112 -135.406 GPRESSAVG: 521600 41.2932 -52.6123 -27.0004 -40.8302 100.389 58.5962 2.0481 65.1915 -134.821 TIMING: 521600 CPU: 16938.1, 0.032444/step Wall: 16938.1, 0.032444/step, 0.90032 hours remaining, 178.539062 MB of memory in use. ENERGY: 521600 233.8637 680.8698 714.8187 38.8223 -152582.3948 13692.5554 45.3554 0.0000 24233.3770 -112942.7324 298.2413 -137176.1095 -112892.7816 299.9449 145.6851 176.7530 399029.0222 2.1047 2.2872 LDB: ============= START OF LOAD BALANCING ============== 16971 LDB: ============== END OF LOAD BALANCING =============== 16971 LDB: =============== DONE WITH MIGRATION ================ 16971 LDB: ============= START OF LOAD BALANCING ============== 16972.6 LDB: ============== END OF LOAD BALANCING =============== 16972.6 LDB: =============== DONE WITH MIGRATION ================ 16972.6 PRESSURE: 522000 -138.994 20.3916 -79.1422 3.54809 -60.0116 111.571 -126.068 65.6923 -109.495 GPRESSURE: 522000 -86.0164 58.3779 -159.617 -20.1481 -36.4565 133.427 -25.8452 48.123 -78.1509 PRESSAVG: 522000 -11.0435 14.9659 19.4184 27.3675 -2.62737 56.1144 8.46184 34.2471 22.2331 GPRESSAVG: 522000 -10.1213 14.2812 19.6868 27.8951 -3.13122 55.3768 9.0754 34.3339 22.4634 TIMING: 522000 CPU: 16951.1, 0.0324536/step Wall: 16951.1, 0.0324536/step, 0.896982 hours remaining, 178.539062 MB of memory in use. ENERGY: 522000 228.2577 673.7834 721.2599 41.3484 -152485.2114 13551.9498 41.9869 0.0000 24226.8257 -112999.7996 298.1607 -137226.6253 -112941.8664 299.5255 -102.8335 -66.8746 399810.7045 2.8541 3.0703 PRESSURE: 522400 -65.6782 9.89155 -77.5447 -4.35817 -349.072 -76.6849 -134.562 -76.4377 20.0256 GPRESSURE: 522400 -27.5314 -54.1775 -35.9704 17.7979 -274.236 -94.9338 -108.396 -102.003 1.28072 PRESSAVG: 522400 -61.4592 17.4855 -23.5429 -0.0656205 38.674 24.2377 -17.052 9.98124 43.743 GPRESSAVG: 522400 -61.7659 18.2179 -23.5654 0.125849 39.369 24.0237 -15.8072 11.2931 43.2666 TIMING: 522400 CPU: 16964, 0.0324842/step Wall: 16964, 0.0324842/step, 0.894217 hours remaining, 178.539062 MB of memory in use. ENERGY: 522400 248.0876 707.4055 715.3039 36.7290 -152897.8798 13622.3376 38.4237 0.0000 24256.8112 -113272.7813 298.5297 -137529.5925 -113212.8823 299.4522 -131.5747 -100.1622 398340.3058 6.9859 6.9566 PRESSURE: 522800 -96.5585 -156.644 -20.0405 -129.852 -55.4609 -63.6112 20.9263 -56.4454 -129.222 GPRESSURE: 522800 -12.8869 -206.581 24.1681 -102.005 -18.8979 -15.8494 -47.5644 -122.82 -144.962 PRESSAVG: 522800 -10.2329 1.47214 -27.3953 9.54262 -18.443 -49.773 -54.5549 -73.3915 -3.68546 GPRESSAVG: 522800 -10.0708 1.67329 -27.4886 8.15715 -18.764 -49.2992 -55.5823 -74.773 -3.56089 TIMING: 522800 CPU: 16977, 0.0324536/step Wall: 16977, 0.0324536/step, 0.889769 hours remaining, 178.539062 MB of memory in use. ENERGY: 522800 238.2576 718.2009 736.6577 36.4287 -153258.5672 13738.2654 45.3246 0.0000 24329.0711 -113416.3612 299.4190 -137745.4323 -113360.2753 298.8352 -93.7472 -58.9157 397605.1406 -10.7871 -10.7986 PRESSURE: 523200 -188.139 20.8544 -122.875 6.83797 -147.068 -201.82 -121.695 -200.069 -65.4493 GPRESSURE: 523200 -209.508 -32.7423 -75.8622 42.4932 -101.929 -164.031 -72.3838 -146.803 6.13078 PRESSAVG: 523200 -57.0844 -14.8887 23.8054 -31.5906 36.139 65.5737 40.8396 42.0443 41.395 GPRESSAVG: 523200 -57.0957 -15.1224 24.232 -30.3306 35.9094 65.1152 40.4153 43.8393 41.7445 TIMING: 523200 CPU: 16990, 0.0324621/step Wall: 16990, 0.0324621/step, 0.886395 hours remaining, 178.539062 MB of memory in use. ENERGY: 523200 247.5566 684.7472 721.1564 42.2794 -153192.9470 13794.3804 37.8541 0.0000 24302.2106 -113362.7623 299.0885 -137664.9729 -113299.4140 299.2972 -133.5522 -101.7688 398928.8915 6.8165 6.8527 PRESSURE: 523600 -105.74 119.135 -70.559 126.837 -193.935 56.8173 -39.0143 -22.2282 -164.13 GPRESSURE: 523600 -11.0006 166.925 -123.221 109.616 -200.545 2.29158 -29.7404 17.8049 -143.636 PRESSAVG: 523600 -68.4384 16.6138 4.61172 -14.5037 37.2327 21.4503 12.559 41.6177 60.6882 GPRESSAVG: 523600 -68.5104 16.9059 5.72649 -13.2742 37.0828 21.9833 11.5926 40.4316 60.866 TIMING: 523600 CPU: 17003, 0.0324695/step Wall: 17003, 0.0324695/step, 0.882989 hours remaining, 178.539062 MB of memory in use. ENERGY: 523600 244.6673 710.1955 720.3422 40.2195 -153079.8060 13611.8437 45.4572 0.0000 24389.8690 -113317.2117 300.1673 -137707.0807 -113256.3874 298.7272 -154.6018 -118.3939 400078.6623 9.8275 9.8128 LDB: ============= START OF LOAD BALANCING ============== 17035.9 LDB: ============== END OF LOAD BALANCING =============== 17035.9 LDB: =============== DONE WITH MIGRATION ================ 17035.9 LDB: ============= START OF LOAD BALANCING ============== 17037.5 LDB: ============== END OF LOAD BALANCING =============== 17037.5 LDB: =============== DONE WITH MIGRATION ================ 17037.5 PRESSURE: 524000 249.024 -233.023 -56.5482 -188.97 -73.0183 240.981 -8.4946 239.013 -69.8829 GPRESSURE: 524000 188.37 -197.538 -197.482 -245.44 29.809 184.608 38.101 148.53 -12.2038 PRESSAVG: 524000 -48.0499 -28.3024 51.6397 -38.3566 -13.3116 39.3407 48.1582 43.495 33.9616 GPRESSAVG: 524000 -48.0681 -28.6953 51.2987 -39.4755 -13.0559 39.3606 48.0186 43.3411 33.5425 TIMING: 524000 CPU: 17016, 0.0324703/step Wall: 17016, 0.0324703/step, 0.879404 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 524000 221.7085 657.2102 723.2839 33.7388 -152988.5422 13865.0871 39.3694 0.0000 24202.2080 -113245.9364 297.8577 -137448.1443 -113186.6530 298.9792 35.3741 68.6584 398440.0230 -9.1333 -9.1938 PRESSURE: 524400 -125.947 -168.273 64.8458 -162.908 -22.8801 69.5031 90.4807 120.926 24.1542 GPRESSURE: 524400 -96.2947 -235.55 61.701 -124.139 35.9222 85.1504 56.5633 154.931 56.9709 PRESSAVG: 524400 -24.4719 -37.5852 -29.3172 10.8673 -22.4228 59.7634 2.11882 48.0277 36.5302 GPRESSAVG: 524400 -24.5637 -38.1959 -30.2041 11.8965 -22.6798 60.0692 3.16476 48.4131 36.8677 TIMING: 524400 CPU: 17029, 0.0324562/step Wall: 17029, 0.0324562/step, 0.875416 hours remaining, 178.539062 MB of memory in use. ENERGY: 524400 230.0155 688.0025 730.0366 56.4358 -153343.1061 13931.0083 39.4312 0.0000 24332.9622 -113335.2142 299.4669 -137668.1763 -113275.4551 299.1121 -41.5578 -1.1339 399265.7400 -3.4548 -3.4586 PRESSURE: 524800 -48.088 -93.4254 11.5573 -134.769 -37.8554 -224.739 -42.4766 -211.367 60.5265 GPRESSURE: 524800 -46.8057 -35.9512 -28.0636 -104.084 -44.4112 -311.932 -11.3286 -169.774 156.279 PRESSAVG: 524800 -24.5322 -5.38599 10.1084 -16.091 -8.45208 -17.3882 0.186041 -6.09148 28.1908 GPRESSAVG: 524800 -23.2371 -4.2624 10.0083 -16.6783 -9.15177 -16.6745 0.555275 -5.96297 27.6546 TIMING: 524800 CPU: 17042, 0.0324729/step Wall: 17042, 0.0324729/step, 0.872258 hours remaining, 178.539062 MB of memory in use. ENERGY: 524800 216.3977 700.4413 705.1062 43.6698 -153125.6354 13880.4177 47.6040 0.0000 24301.4652 -113230.5335 299.0793 -137531.9987 -113166.9798 299.3320 -8.4723 21.6874 399958.7981 -1.5978 -1.5781 PRESSURE: 525200 38.5997 117.69 -118.894 106.751 -250.98 86.485 -154.782 113.366 98.6337 GPRESSURE: 525200 67.4167 161.946 -145.555 157.936 -143.481 60.2965 -114.447 115.77 76.8299 PRESSAVG: 525200 22.4995 20.2612 -10.7329 40.4284 6.55391 19.3823 0.938936 8.52852 -18.3031 GPRESSAVG: 525200 21.4617 20.1751 -11.542 39.69 7.52289 18.6178 0.0589762 9.64339 -18.2416 TIMING: 525200 CPU: 17054.9, 0.0324599/step Wall: 17054.9, 0.0324599/step, 0.868302 hours remaining, 178.539062 MB of memory in use. ENERGY: 525200 234.8674 706.3887 719.8822 47.9149 -152928.2834 13800.4316 48.8951 0.0000 24396.7462 -112973.1573 300.2519 -137369.9035 -112922.1008 300.2869 -37.9155 0.2552 399538.9176 3.5834 3.5810 PRESSURE: 525600 -159.953 67.941 174.885 25.7129 -268.423 29.0004 212.258 -69.3516 0.256738 GPRESSURE: 525600 -114.562 -29.3139 226.927 42.2098 -235.917 111.142 177.117 -134.835 30.2441 PRESSAVG: 525600 37.482 16.9636 18.9909 46.8928 -44.5652 30.5889 -5.63639 6.9409 28.5548 GPRESSAVG: 525600 38.0603 16.2599 19.0044 47.8473 -45.0672 31.3208 -5.39519 4.88736 28.4707 TIMING: 525600 CPU: 17067.9, 0.032465/step Wall: 17067.9, 0.032465/step, 0.864831 hours remaining, 178.539062 MB of memory in use. ENERGY: 525600 241.2788 669.4212 711.9976 37.6040 -152718.1414 13576.5217 43.6990 0.0000 24275.8052 -113161.8139 298.7635 -137437.6190 -113104.1319 299.5968 -142.7062 -106.7449 398940.9092 7.1572 7.1546 LDB: ============= START OF LOAD BALANCING ============== 17100.9 LDB: ============== END OF LOAD BALANCING =============== 17100.9 LDB: =============== DONE WITH MIGRATION ================ 17100.9 LDB: ============= START OF LOAD BALANCING ============== 17102.5 LDB: ============== END OF LOAD BALANCING =============== 17102.5 LDB: =============== DONE WITH MIGRATION ================ 17102.5 PRESSURE: 526000 -359.959 -84.0247 -72.7383 -66.1572 -74.0702 -19.3646 -87.4003 16.725 -143.373 GPRESSURE: 526000 -280.653 -57.1773 -169.418 -72.9692 -32.4908 -59.2246 -43.6785 138.24 -158.703 PRESSAVG: 526000 14.484 25.5742 47.2311 4.26571 -36.6439 58.6542 40.6344 61.0643 5.26574 GPRESSAVG: 526000 14.4233 26.5918 47.418 3.96521 -35.9915 58.3337 40.0626 61.616 4.61547 TIMING: 526000 CPU: 17080.9, 0.0325015/step Wall: 17080.9, 0.0325015/step, 0.862192 hours remaining, 178.539062 MB of memory in use. ENERGY: 526000 219.1902 693.7140 708.9076 30.4191 -152724.9320 13577.5141 51.6417 0.0000 24181.0287 -113262.5166 297.5971 -137443.5453 -113207.7505 300.2612 -192.4672 -157.2822 397849.7047 -5.6314 -5.6509 PRESSURE: 526400 -128.441 54.7869 -42.4035 14.7208 -526.043 178.378 -116.06 126.174 -382.469 GPRESSURE: 526400 -107.501 93.5646 -58.4862 -56.6193 -463.649 166.938 -148.423 233.78 -383.536 PRESSAVG: 526400 28.3535 -2.2982 20.1987 -3.66971 4.6008 63.4017 14.9501 63.2212 -40.7142 GPRESSAVG: 526400 28.3754 -3.62403 20.7538 -2.51109 4.22021 62.9445 14.8282 63.6145 -40.3109 TIMING: 526400 CPU: 17093.9, 0.0324694/step Wall: 17093.9, 0.0324694/step, 0.857733 hours remaining, 178.539062 MB of memory in use. ENERGY: 526400 232.2336 690.4113 710.4359 35.7442 -152293.9756 13237.7403 42.8788 0.0000 24225.6713 -113118.8603 298.1465 -137344.5316 -113058.1576 299.1118 -345.6509 -318.2287 398372.1468 -2.5866 -2.5718 PRESSURE: 526800 26.8546 -238.895 93.2265 -264.02 36.8738 -41.3071 131.918 -48.2424 57.6223 GPRESSURE: 526800 72.0424 -317.397 90.7404 -96.673 60.4217 8.17507 156.821 -59.7073 91.5609 PRESSAVG: 526800 -9.47987 2.30519 -25.1401 -7.9845 27.0141 8.50545 -4.20175 8.06904 -9.65903 GPRESSAVG: 526800 -9.88085 4.03671 -25.3258 -8.88928 27.0891 8.4152 -5.1458 8.10184 -8.77827 TIMING: 526800 CPU: 17106.9, 0.0324387/step Wall: 17106.9, 0.0324387/step, 0.853318 hours remaining, 178.539062 MB of memory in use. ENERGY: 526800 230.1213 695.1875 709.8940 40.6076 -152628.0562 13668.2313 42.9076 0.0000 24180.1270 -113060.9800 297.5860 -137241.1070 -113003.3190 299.3988 40.4502 74.6750 399082.5095 2.6251 2.8100 PRESSURE: 527200 -169.039 -257.087 28.7285 -311.274 22.054 -36.7489 50.6845 -87.8489 156.425 GPRESSURE: 527200 -135.219 -225.716 -17.5336 -233.759 35.3091 79.1444 100.069 -153.94 212.213 PRESSAVG: 527200 -3.64888 -19.6576 -6.24641 -9.42235 -46.7385 35.0811 23.7087 45.0328 60.297 GPRESSAVG: 527200 -3.4837 -20.4474 -7.05097 -8.63179 -46.3767 34.336 24.7359 46.6031 59.3174 TIMING: 527200 CPU: 17119.9, 0.0324505/step Wall: 17119.9, 0.0324505/step, 0.850024 hours remaining, 178.539062 MB of memory in use. ENERGY: 527200 229.7487 711.4129 715.8833 48.9156 -152936.2055 13692.6137 38.4743 0.0000 24415.0446 -113084.1125 300.4771 -137499.1571 -113025.1650 300.0015 3.1468 37.4345 399149.3823 3.3032 3.1523 PRESSURE: 527600 -422.131 -95.3052 -223.211 -92.4517 -522.153 -62.9361 -171.684 -28.6894 -329.593 GPRESSURE: 527600 -375.109 -100.754 -207.281 -96.8537 -465.923 -9.86565 -153.537 -69.8841 -323.867 PRESSAVG: 527600 -8.61061 19.561 0.131432 6.6902 -1.23313 -29.2779 -15.5725 -22.4593 42.6428 GPRESSAVG: 527600 -8.67211 19.6262 1.54677 6.06315 -1.47084 -27.9506 -15.2157 -23.9056 42.6758 TIMING: 527600 CPU: 17132.9, 0.0324496/step Wall: 17132.9, 0.0324496/step, 0.846393 hours remaining, 178.539062 MB of memory in use. ENERGY: 527600 236.1253 710.0224 724.6393 38.0955 -152511.0658 13336.2801 41.9273 0.0000 24394.0475 -113029.9284 300.2187 -137423.9759 -112977.0140 299.9166 -424.6257 -388.3000 400446.0882 10.9330 10.8443 LDB: ============= START OF LOAD BALANCING ============== 17165.8 LDB: ============== END OF LOAD BALANCING =============== 17165.8 LDB: =============== DONE WITH MIGRATION ================ 17165.8 LDB: ============= START OF LOAD BALANCING ============== 17167.4 LDB: ============== END OF LOAD BALANCING =============== 17167.4 LDB: =============== DONE WITH MIGRATION ================ 17167.4 PRESSURE: 528000 46.6399 -5.85447 -22.7728 -3.79101 48.3972 -0.773962 -31.4375 68.9053 -165.269 GPRESSURE: 528000 131.611 10.7391 -41.804 -92.6867 64.6968 -41.6689 0.93884 146.617 -156.026 PRESSAVG: 528000 -13.0398 9.23245 6.57756 22.2606 17.784 6.74207 16.3248 -6.51046 -5.39876 GPRESSAVG: 528000 -13.597 8.10709 6.56004 23.4677 17.363 5.82941 16.6824 -6.69777 -4.44644 TIMING: 528000 CPU: 17145.8, 0.0324551/step Wall: 17145.8, 0.0324551/step, 0.842931 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 528000 222.0382 696.1987 725.6781 41.7371 -152570.9574 13616.4141 44.3562 0.0000 24326.7085 -112897.8264 299.3900 -137224.5350 -112838.4330 300.1335 -23.4106 13.4273 398555.7929 -0.2182 -0.2268 PRESSURE: 528400 -104.336 -33.5053 -45.5718 38.9694 26.1367 -38.2527 -48.6924 -5.57891 -133.59 GPRESSURE: 528400 -81.7561 -8.74003 -31.271 3.61533 46.4274 -12.7801 -21.2305 46.4682 -73.5508 PRESSAVG: 528400 -21.1908 -5.50904 41.7501 58.1404 -38.0606 -24.5164 10.9722 -55.1297 76.0793 GPRESSAVG: 528400 -20.2322 -5.31347 41.5971 56.7249 -38.0431 -25.1348 10.5005 -53.4987 75.1014 TIMING: 528400 CPU: 17158.8, 0.0324519/step Wall: 17158.8, 0.0324519/step, 0.839243 hours remaining, 178.539062 MB of memory in use. ENERGY: 528400 250.9337 688.2024 710.5220 32.0514 -152901.3740 13697.5491 45.7014 0.0000 24323.8906 -113152.5233 299.3553 -137476.4139 -113096.2111 299.6097 -70.5964 -36.2932 399266.0703 5.6093 5.6087 PRESSURE: 528800 -1.46376 -87.7695 -54.0384 -58.9841 150.33 146.73 -48.9015 188.474 11.4021 GPRESSURE: 528800 113.681 -127.341 8.81863 -102.882 153.676 105.745 -108.353 175.719 6.21336 PRESSAVG: 528800 -3.49991 -2.00682 -34.967 -2.69869 6.42983 57.1906 -41.4527 38.8428 4.67476 GPRESSAVG: 528800 -4.34166 -2.05755 -33.6689 -2.30135 6.68869 58.8901 -42.5541 37.2079 4.94625 TIMING: 528800 CPU: 17171.8, 0.0324599/step Wall: 17171.8, 0.0324599/step, 0.835843 hours remaining, 178.539062 MB of memory in use. ENERGY: 528800 233.6239 677.2893 712.4645 48.1083 -152898.8430 13784.6890 37.6182 0.0000 24207.8907 -113197.1593 297.9277 -137405.0499 -113135.4699 299.2500 53.4229 91.1899 399791.6448 2.5349 2.4311 PRESSURE: 529200 -1.5004 107.042 103.997 121.817 -32.4299 -105.972 34.0429 -123.414 -37.3201 GPRESSURE: 529200 21.6115 98.3162 113.055 112.573 16.5124 -135.916 -2.2563 -162.976 -6.58111 PRESSAVG: 529200 -37.383 -42.5338 13.8216 -21.442 4.12433 -19.0945 -20.4521 -32.2566 48.9726 GPRESSAVG: 529200 -36.0879 -41.921 12.7064 -21.7763 3.88777 -20.0588 -20.1187 -30.9033 48.5787 TIMING: 529200 CPU: 17184.8, 0.0324625/step Wall: 17184.8, 0.0324625/step, 0.832302 hours remaining, 178.539062 MB of memory in use. ENERGY: 529200 236.3979 681.5469 717.1904 44.6056 -152919.2110 13653.8669 36.0091 0.0000 24283.9885 -113265.6058 298.8642 -137549.5942 -113209.3897 299.0223 -23.7501 10.5143 398100.2050 5.2380 5.4595 PRESSURE: 529600 -172.2 83.1477 -12.8136 69.3892 381.703 -59.3101 -10.2621 -47.5869 164.333 GPRESSURE: 529600 -124.783 12.1237 17.2512 100.348 417.897 -40.4531 -95.1926 -62.7177 180.454 PRESSAVG: 529600 30.6868 18.9072 13.1426 12.4799 -41.9428 59.47 20.3743 41.9744 20.7586 GPRESSAVG: 529600 29.9619 19.5295 13.9736 12.6209 -41.7908 60.1077 20.7085 40.9165 21.2461 TIMING: 529600 CPU: 17197.8, 0.0324876/step Wall: 17197.8, 0.0324876/step, 0.829336 hours remaining, 178.539062 MB of memory in use. ENERGY: 529600 235.7873 672.6935 716.8561 40.8620 -152967.5624 13903.4255 41.2412 0.0000 24222.7094 -113133.9875 298.1101 -137356.6969 -113075.1850 299.0648 124.6121 157.8560 398836.5723 3.1675 3.1391 LDB: ============= START OF LOAD BALANCING ============== 17230.7 LDB: ============== END OF LOAD BALANCING =============== 17230.7 LDB: =============== DONE WITH MIGRATION ================ 17230.7 LDB: ============= START OF LOAD BALANCING ============== 17232.3 LDB: ============== END OF LOAD BALANCING =============== 17232.3 LDB: =============== DONE WITH MIGRATION ================ 17232.3 PRESSURE: 530000 61.3838 -124.663 -122.458 -141.296 430.544 53.7148 -123.876 34.3541 -237.796 GPRESSURE: 530000 157.057 -188.066 -34.3806 -143.266 427.22 24.1195 -207.712 106.886 -223.984 PRESSAVG: 530000 -13.974 27.6913 -19.1584 26.8974 8.84288 -11.8426 -24.2351 -19.1357 -11.8798 GPRESSAVG: 530000 -13.9397 26.8807 -19.9199 26.7523 8.82041 -12.272 -24.3419 -19.2109 -11.5391 TIMING: 530000 CPU: 17210.8, 0.0324813/step Wall: 17210.8, 0.0324813/step, 0.825566 hours remaining, 178.539062 MB of memory in use. ENERGY: 530000 222.5362 692.7279 708.2177 39.7761 -152959.0392 13763.8138 39.7065 0.0000 24294.3472 -113197.9138 298.9917 -137492.2610 -113140.2514 298.8407 84.7107 120.0976 398013.3071 -5.6703 -5.5528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 530400 179.439 -69.182 62.9812 -62.4093 -100.71 23.9061 90.0628 29.6468 -165.266 GPRESSURE: 530400 186.33 -79.2255 -43.2553 -68.6073 -37.3396 -31.9395 109.607 31.2533 -126.119 PRESSAVG: 530400 62.799 -26.482 0.520558 -60.296 -16.9079 -37.7942 -36.3908 -27.5966 -23.1617 GPRESSAVG: 530400 62.4004 -24.9778 1.71401 -60.8341 -16.9092 -38.0818 -36.3315 -26.7849 -22.5242 TIMING: 530400 CPU: 17223.9, 0.032701/step Wall: 17223.9, 0.032701/step, 0.827516 hours remaining, 178.539062 MB of memory in use. ENERGY: 530400 236.4651 663.6754 709.1732 42.8510 -153010.5002 13738.8314 46.2090 0.0000 24426.0351 -113147.2599 300.6124 -137573.2950 -113098.7096 299.0207 -28.8457 7.6241 399281.7680 7.5765 7.6557 PRESSURE: 530800 395.28 -182.066 -91.0574 -178.704 285.546 -54.6028 -107.098 -89.6603 316.591 GPRESSURE: 530800 442.815 -249.528 -95.5917 -225.726 287.698 -89.9276 -41.5107 -118.888 375.404 PRESSAVG: 530800 56.3639 -30.0042 5.04338 -28.9233 -13.6037 -17.3024 -4.0277 13.1844 -5.31569 GPRESSAVG: 530800 56.9788 -30.498 4.08243 -28.2225 -13.4385 -16.234 -4.48009 12.0822 -6.35388 TIMING: 530800 CPU: 17236.8, 0.0324641/step Wall: 17236.8, 0.0324641/step, 0.817915 hours remaining, 178.539062 MB of memory in use. ENERGY: 530800 229.8919 655.6840 714.8736 48.4784 -153238.9287 14046.1546 43.1496 0.0000 24320.3220 -113180.3746 299.3114 -137500.6966 -113121.6177 298.8489 332.4725 368.6391 396832.8044 12.4815 12.3955 PRESSURE: 531200 -173.545 111.893 -71.4141 150.628 80.7941 -41.8281 -69.6797 -12.4749 -152.497 GPRESSURE: 531200 -123.76 128.105 -110.889 79.6428 86.2985 -68.6739 0.595492 31.3426 -105.266 PRESSAVG: 531200 -28.5024 2.12465 38.1357 25.8002 10.5446 20.2278 32.6302 19.9473 -8.83216 GPRESSAVG: 531200 -28.8796 1.93853 39.8226 24.0021 11.3157 19.8011 33.7249 20.7538 -9.19148 TIMING: 531200 CPU: 17249.8, 0.0324377/step Wall: 17249.8, 0.0324377/step, 0.813645 hours remaining, 178.539062 MB of memory in use. ENERGY: 531200 247.6090 669.0203 719.9900 36.8697 -152871.0927 13640.7753 46.4900 0.0000 24288.8627 -113221.4757 298.9242 -137510.3383 -113163.1889 298.5390 -81.7492 -47.5759 398793.1250 -8.9300 -8.9185 PRESSURE: 531600 -166.732 -23.4344 -15.0602 -7.87652 170.188 60.8339 -20.4884 32.1258 29.9939 GPRESSURE: 531600 -187.056 13.9277 -24.7497 14.1191 246.164 86.7984 -32.7122 47.8201 60.0509 PRESSAVG: 531600 44.1331 45.714 -22.8431 44.2415 1.50718 35.8719 -49.1126 8.12154 -25.4036 GPRESSAVG: 531600 44.0493 45.1628 -24.0732 45.7461 0.980233 35.6192 -49.4194 8.95604 -24.9028 TIMING: 531600 CPU: 17262.8, 0.0324413/step Wall: 17262.8, 0.0324413/step, 0.810132 hours remaining, 178.539062 MB of memory in use. ENERGY: 531600 243.6203 689.2060 713.9170 45.3916 -153347.7294 13987.7470 49.0510 0.0000 24356.2412 -113262.5552 299.7534 -137618.7964 -113198.2260 299.2660 11.1500 39.7198 400088.3393 6.7456 6.7089 LDB: ============= START OF LOAD BALANCING ============== 17295.7 LDB: ============== END OF LOAD BALANCING =============== 17295.7 LDB: =============== DONE WITH MIGRATION ================ 17295.7 LDB: ============= START OF LOAD BALANCING ============== 17297.3 LDB: ============== END OF LOAD BALANCING =============== 17297.3 LDB: =============== DONE WITH MIGRATION ================ 17297.3 PRESSURE: 532000 -71.2075 -107.159 -65.8894 -135.999 27.9704 -131.71 -55.6164 -128.602 60.7007 GPRESSURE: 532000 0.742202 -210.576 -63.2546 -109.437 -8.57553 -103.725 2.94024 -116.416 125.32 PRESSAVG: 532000 82.5116 60.1649 -5.11864 49.9586 -12.6836 24.609 -10.951 20.0723 -57.0158 GPRESSAVG: 532000 82.8283 60.2044 -4.78332 49.1842 -13.3196 25.4376 -10.8537 19.4098 -57.234 TIMING: 532000 CPU: 17275.8, 0.0324597/step Wall: 17275.8, 0.0324597/step, 0.806985 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 532000 230.6420 707.3919 708.6177 39.4602 -152867.0767 13720.4921 44.6481 0.0000 24123.6620 -113292.1628 296.8911 -137415.8248 -113234.9916 298.6953 5.8212 39.1622 398833.3848 4.2707 4.0916 PRESSURE: 532400 -218.734 110.849 -65.6284 96.0037 311.285 -26.8686 -69.2862 7.19106 -462.093 GPRESSURE: 532400 -224.425 173.923 -81.9118 22.443 316.283 -27.6029 0.118417 47.1184 -369.701 PRESSAVG: 532400 11.2995 -37.5741 45.6146 -18.2509 7.57663 -22.5587 20.5584 -23.8892 21.2855 GPRESSAVG: 532400 11.0361 -35.6461 44.7986 -18.7669 7.88858 -23.6425 21.0921 -23.3094 20.7857 TIMING: 532400 CPU: 17288.7, 0.0324308/step Wall: 17288.7, 0.0324308/step, 0.802662 hours remaining, 178.539062 MB of memory in use. ENERGY: 532400 244.2642 716.7545 739.1702 50.0035 -153021.2901 13655.4888 43.9165 0.0000 24298.6954 -113272.9969 299.0452 -137571.6924 -113213.9786 299.3203 -123.1806 -92.6142 397643.6819 13.3872 13.2368 PRESSURE: 532800 -93.2724 -94.2516 8.30011 -121.8 79.5986 120.236 42.1269 183.821 -11.6196 GPRESSURE: 532800 -64.7753 -7.88469 3.06382 -247.527 150.276 123.077 52.7775 196.887 -0.425636 PRESSAVG: 532800 6.95389 28.8503 15.991 23.0887 25.2405 15.1648 -1.24392 34.5204 -25.2823 GPRESSAVG: 532800 6.66 27.2661 16.6022 23.6878 25.5317 16.5304 -1.87228 33.4727 -25.0973 TIMING: 532800 CPU: 17301.7, 0.0324334/step Wall: 17301.7, 0.0324334/step, 0.799123 hours remaining, 178.539062 MB of memory in use. ENERGY: 532800 238.5260 690.1946 718.3703 42.8045 -153183.5872 13816.3393 42.3186 0.0000 24298.1030 -113336.9309 299.0379 -137635.0340 -113280.2459 298.8307 -8.4311 28.3584 399240.5978 2.3040 2.3648 PRESSURE: 533200 192.291 68.1662 -111.929 121.66 36.4869 98.9954 -201.086 37.5988 72.2258 GPRESSURE: 533200 188.974 112.293 16.8138 67.8018 95.7604 37.2236 -164.13 17.8596 117.774 PRESSAVG: 533200 46.7862 -8.57761 -15.4151 4.75116 -54.1124 2.68715 -35.8819 -11.3095 5.75352 GPRESSAVG: 533200 46.5055 -9.26362 -14.9934 5.71712 -54.6999 2.98478 -36.0518 -10.3843 6.23267 TIMING: 533200 CPU: 17314.7, 0.032459/step Wall: 17314.7, 0.032459/step, 0.796148 hours remaining, 178.539062 MB of memory in use. ENERGY: 533200 241.9428 669.5091 710.9224 45.8646 -152996.6412 13779.2505 37.0073 0.0000 24228.8151 -113283.3294 298.1852 -137512.1445 -113222.8883 299.4917 100.3345 134.1696 398601.9798 -0.5242 -0.6539 PRESSURE: 533600 -439.833 125.466 17.091 140.175 -231.618 -56.3103 18.1218 -70.3782 -48.9141 GPRESSURE: 533600 -315.859 96.5979 -9.64322 75.9882 -224.414 -89.1804 30.5912 4.02541 -88.8129 PRESSAVG: 533600 -28.4647 27.4007 -20.8671 32.6685 6.30868 43.6164 -3.1245e-05 40.9802 45.9473 GPRESSAVG: 533600 -28.6626 27.1255 -20.5955 32.2379 7.06355 42.9067 0.0597602 40.0545 45.1702 TIMING: 533600 CPU: 17327.7, 0.0324579/step Wall: 17327.7, 0.0324579/step, 0.792514 hours remaining, 178.539062 MB of memory in use. ENERGY: 533600 248.7036 677.0568 706.3151 37.7692 -152965.9320 13712.2449 43.5833 0.0000 24212.2573 -113328.0017 297.9814 -137540.2590 -113270.9764 299.4218 -240.1216 -209.6952 399594.4026 7.9304 7.8570 LDB: ============= START OF LOAD BALANCING ============== 17360.6 LDB: ============== END OF LOAD BALANCING =============== 17360.6 LDB: =============== DONE WITH MIGRATION ================ 17360.6 LDB: ============= START OF LOAD BALANCING ============== 17362.2 LDB: ============== END OF LOAD BALANCING =============== 17362.2 LDB: =============== DONE WITH MIGRATION ================ 17362.2 PRESSURE: 534000 227.858 -71.5028 115.584 -185.355 87.4928 -88.3409 163.941 -11.5408 -37.3301 GPRESSURE: 534000 312.209 21.414 146.866 -182.039 94.6065 -18.6961 183.21 -116.218 -28.5416 PRESSAVG: 534000 -0.000449062 15.2589 39.8138 5.48908 17.1316 -18.1502 28.6925 -8.22855 -29.3639 GPRESSAVG: 534000 0.117111 16.4461 39.4741 3.94428 16.3906 -17.5299 28.3758 -8.86005 -29.0599 TIMING: 534000 CPU: 17340.7, 0.0324607/step Wall: 17340.7, 0.0324607/step, 0.788975 hours remaining, 178.539062 MB of memory in use. ENERGY: 534000 235.0041 666.3511 733.6639 37.7392 -153370.7463 13992.5842 49.3947 0.0000 24404.7794 -113251.2299 300.3508 -137656.0092 -113197.8106 298.5945 92.6737 126.0912 398455.1136 -4.0776 -4.1840 PRESSURE: 534400 112.768 21.9965 50.5369 -26.8428 -339.096 78.2769 29.1109 96.1997 -157.825 GPRESSURE: 534400 124.95 -29.4575 132.348 17.5909 -262.31 80.8301 -111.641 64.7691 -148.063 PRESSAVG: 534400 44.3255 -7.86034 21.6478 -54.9811 -2.69352 -22.9493 11.8956 8.35105 -35.6438 GPRESSAVG: 534400 44.0103 -8.67525 21.0336 -55.0055 -1.50849 -23.4687 12.0794 9.74399 -36.6225 TIMING: 534400 CPU: 17353.7, 0.0324562/step Wall: 17353.7, 0.0324562/step, 0.785259 hours remaining, 178.539062 MB of memory in use. ENERGY: 534400 221.2544 681.5809 710.1499 33.2529 -152752.7808 13642.1192 40.3004 0.0000 24219.6434 -113204.4797 298.0723 -137424.1231 -113143.7923 299.1449 -128.0509 -95.1410 400024.0637 1.9961 1.9597 PRESSURE: 534800 -361.434 -83.9466 154.515 -49.8609 162.707 -49.0102 89.7418 -54.3625 -145.869 GPRESSURE: 534800 -366.144 -74.7298 159.599 -66.6531 224.124 6.02981 57.8522 -112.22 -113.899 PRESSAVG: 534800 -9.01277 -35.6704 27.2414 -16.0694 17.9032 52.7974 4.45919 23.5681 -3.67827 GPRESSAVG: 534800 -8.77663 -34.7532 27.5655 -15.3747 16.9425 52.8452 3.52464 22.8567 -3.00862 TIMING: 534800 CPU: 17366.6, 0.0324414/step Wall: 17366.6, 0.0324414/step, 0.781297 hours remaining, 178.539062 MB of memory in use. ENERGY: 534800 239.7723 653.2659 701.3137 43.2024 -152834.8678 13609.0709 40.3265 0.0000 24513.6203 -113034.2958 301.6903 -137547.9161 -112975.0397 300.1313 -114.8652 -85.3064 399071.5955 1.7374 1.7191 PRESSURE: 535200 -209.074 177.371 -98.3812 219.73 329.909 142.273 -109.715 52.364 -301.518 GPRESSURE: 535200 -205.215 198.586 -9.06704 164.553 295.549 221.607 -191.322 4.02762 -168.85 PRESSAVG: 535200 -65.0046 -44.0648 -21.9725 -49.4285 59.0763 -26.4588 -23.7459 -61.2892 -14.4955 GPRESSAVG: 535200 -65.0393 -44.8636 -22.4822 -48.6539 59.0803 -26.3072 -23.8998 -60.8785 -14.1505 TIMING: 535200 CPU: 17379.6, 0.0324585/step Wall: 17379.6, 0.0324585/step, 0.778103 hours remaining, 178.539062 MB of memory in use. ENERGY: 535200 216.2610 691.5604 718.5696 45.6958 -152889.7649 13691.7919 46.7881 0.0000 24314.8385 -113164.2597 299.2439 -137479.0982 -113099.5548 299.4941 -60.2278 -26.1718 399205.3944 -6.8079 -6.7032 PRESSURE: 535600 0.139351 141.6 -36.9737 206.786 -163.083 8.72162 7.60853 21.7712 -260.182 GPRESSURE: 535600 -9.91069 140.999 -39.6309 245.043 -67.943 34.2186 -80.2071 -17.8175 -246.521 PRESSAVG: 535600 -4.7634 24.7624 35.0822 58.5834 35.6065 -22.57 32.6388 -27.4869 -24.6795 GPRESSAVG: 535600 -4.89239 24.6447 35.4489 57.8884 36.3958 -23.1506 32.4431 -28.1397 -24.561 TIMING: 535600 CPU: 17392.6, 0.0324666/step Wall: 17392.6, 0.0324666/step, 0.774689 hours remaining, 178.539062 MB of memory in use. ENERGY: 535600 208.5147 662.5529 719.3184 42.1610 -152731.9072 13514.0120 44.8446 0.0000 24275.1132 -113265.3904 298.7550 -137540.5036 -113210.8461 299.5296 -141.0420 -108.1248 398524.0729 2.0546 2.3141 LDB: ============= START OF LOAD BALANCING ============== 17425.5 LDB: ============== END OF LOAD BALANCING =============== 17425.5 LDB: =============== DONE WITH MIGRATION ================ 17425.5 LDB: ============= START OF LOAD BALANCING ============== 17427.1 LDB: ============== END OF LOAD BALANCING =============== 17427.1 LDB: =============== DONE WITH MIGRATION ================ 17427.1 PRESSURE: 536000 -290.843 98.0668 -145.439 84.4687 -48.8067 73.8866 -169.392 34.9898 -39.4303 GPRESSURE: 536000 -214.218 72.4172 -55.3738 73.082 -47.3738 47.5741 -263.926 136.469 -21.1681 PRESSAVG: 536000 38.2358 -10.1489 -37.7298 -3.22385 55.8539 71.0871 -74.5875 27.6346 -104.141 GPRESSAVG: 536000 38.1549 -10.1795 -38.0373 -3.05806 55.7162 70.1099 -73.8878 28.5138 -104.078 TIMING: 536000 CPU: 17405.6, 0.0324683/step Wall: 17405.6, 0.0324683/step, 0.771123 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 536000 221.5636 671.9936 710.9504 36.4600 -152860.0339 13558.3870 37.8957 0.0000 24144.5979 -113478.1858 297.1487 -137622.7837 -113418.8941 298.6584 -126.3602 -94.2534 398255.6313 -3.3505 -3.4022 PRESSURE: 536400 -205.135 -30.8879 -234.492 17.7656 -197.466 146.016 -206.483 142.845 -164.206 GPRESSURE: 536400 -163.87 27.6691 -255.805 -38.4998 -133.982 65.3452 -114.784 154.019 -157.395 PRESSAVG: 536400 32.0466 -16.6097 -57.9772 -23.5897 -2.03242 21.668 -40.9217 52.0238 17.8159 GPRESSAVG: 536400 31.3304 -16.9117 -59.3269 -23.962 -1.69886 21.8612 -40.14 51.4985 18.3787 TIMING: 536400 CPU: 17418.6, 0.0324701/step Wall: 17418.6, 0.0324701/step, 0.767558 hours remaining, 178.539062 MB of memory in use. ENERGY: 536400 236.1169 678.3368 692.1220 41.2883 -152896.5189 13602.3953 48.7111 0.0000 24322.5601 -113274.9883 299.3389 -137597.5485 -113214.5561 298.3767 -188.9356 -151.7492 398498.6629 15.9434 16.0034 PRESSURE: 536800 -63.8258 54.7891 23.0003 14.4239 48.5445 -149.692 -22.9694 -106.8 268.146 GPRESSURE: 536800 -11.3582 75.1298 70.0242 2.18791 105.492 -17.7827 8.71407 -181.379 263.996 PRESSAVG: 536800 14.4206 -6.81547 -9.59734 -21.8979 -35.0805 23.9211 -11.5917 60.7177 25.293 GPRESSAVG: 536800 15.1597 -6.71062 -8.02753 -21.9264 -34.8548 24.4031 -12.3485 60.9112 24.9319 TIMING: 536800 CPU: 17431.6, 0.0324545/step Wall: 17431.6, 0.0324545/step, 0.763583 hours remaining, 178.539062 MB of memory in use. ENERGY: 536800 249.4761 692.3723 716.8415 36.8537 -152964.9234 13864.5294 42.6186 0.0000 24193.2882 -113168.9436 297.7480 -137362.2318 -113115.6905 298.8073 84.2882 119.3767 398578.4471 1.5444 1.7456 PRESSURE: 537200 100.556 7.81221 50.7217 -58.6365 117.549 33.9125 -23.6911 51.7085 376.761 GPRESSURE: 537200 99.7073 73.3543 -58.637 -86.5395 190.596 89.0261 26.7017 92.4955 402.469 PRESSAVG: 537200 -51.4061 -9.62421 -12.2845 -25.4535 -18.6742 -85.5682 -32.246 -70.4596 65.138 GPRESSAVG: 537200 -50.5445 -8.6624 -11.4684 -25.9524 -19.2649 -85.2462 -31.8429 -70.3523 64.9812 TIMING: 537200 CPU: 17444.5, 0.0324711/step Wall: 17444.5, 0.0324711/step, 0.760365 hours remaining, 178.539062 MB of memory in use. ENERGY: 537200 234.2987 680.2375 705.3103 46.6166 -153182.0467 14001.7265 37.3587 0.0000 24312.0173 -113164.4811 299.2092 -137476.4984 -113116.2868 299.2419 198.2888 230.9242 399441.2254 -1.6474 -1.6094 PRESSURE: 537600 140.113 -37.7616 33.5008 -103.146 -105.871 -298.158 15.5218 -275.82 152.972 GPRESSURE: 537600 137.226 -21.4744 42.2654 -118.402 -39.5034 -315.977 -11.1574 -219.096 193.628 PRESSAVG: 537600 19.1561 -27.692 -56.5913 -44.9706 0.72286 -27.8171 -43.1649 10.936 -22.693 GPRESSAVG: 537600 18.2406 -27.4461 -57.6453 -46.09 1.60233 -28.934 -43.2527 10.4223 -22.7104 TIMING: 537600 CPU: 17457.5, 0.0324346/step Wall: 17457.5, 0.0324346/step, 0.755907 hours remaining, 178.539062 MB of memory in use. ENERGY: 537600 229.9604 679.5430 706.9873 47.1147 -153243.8443 13867.5694 42.2191 0.0000 24489.4203 -113181.0301 301.3925 -137670.4504 -113128.1298 299.2515 62.4049 97.1170 397780.0782 -0.9380 -0.9558 LDB: ============= START OF LOAD BALANCING ============== 17490.4 LDB: ============== END OF LOAD BALANCING =============== 17490.4 LDB: =============== DONE WITH MIGRATION ================ 17490.4 LDB: ============= START OF LOAD BALANCING ============== 17492.1 LDB: ============== END OF LOAD BALANCING =============== 17492.1 LDB: =============== DONE WITH MIGRATION ================ 17492.1 PRESSURE: 538000 20.6294 -83.1111 39.7187 -87.2424 -187.883 -33.3741 71.0536 -87.6952 -199.822 GPRESSURE: 538000 46.0532 -83.6876 65.9382 -130.014 -117.412 4.26366 34.6071 -55.5303 -181.772 PRESSAVG: 538000 43.7731 -9.41615 14.8755 -32.027 -12.3786 19.6689 23.9133 8.74058 -23.8901 GPRESSAVG: 538000 43.9638 -10.7735 15.3985 -30.6391 -11.9064 21.0718 24.2116 7.61528 -24.1095 TIMING: 538000 CPU: 17470.5, 0.0324406/step Wall: 17470.5, 0.0324406/step, 0.752442 hours remaining, 178.539062 MB of memory in use. ENERGY: 538000 220.3698 688.8411 716.6040 46.3754 -152894.6093 13615.7914 39.8836 0.0000 24206.3624 -113360.3816 297.9089 -137566.7439 -113305.7046 298.8524 -122.3586 -84.3770 398881.2672 2.5015 2.6493 PRESSURE: 538400 311.898 30.2651 -14.1618 -44.6662 72.1158 5.11368 84.1539 -14.0326 14.454 GPRESSURE: 538400 369.087 42.6675 -41.006 -101.279 21.484 30.0226 127.071 -23.4439 110.651 PRESSAVG: 538400 64.2618 -1.64912 5.18232 -18.5674 -39.6032 14.9084 9.46118 3.49523 -52.521 GPRESSAVG: 538400 64.8158 -1.50597 5.18775 -18.6785 -40.9718 14.1721 8.69603 3.84731 -51.7233 TIMING: 538400 CPU: 17483.5, 0.0324611/step Wall: 17483.5, 0.0324611/step, 0.74931 hours remaining, 178.539062 MB of memory in use. ENERGY: 538400 205.4938 685.2798 726.3781 47.1578 -153515.5898 14099.9020 49.0887 0.0000 24388.1347 -113314.1550 300.1459 -137702.2897 -113263.7703 298.6372 132.8227 167.0739 399440.7288 -9.2875 -9.2931 PRESSURE: 538800 -92.3664 74.6326 -92.5621 86.1683 -234.938 69.9439 -103.294 84.7578 -327.515 GPRESSURE: 538800 -13.5737 40.7579 -55.5456 114.14 -238.607 85.8904 -44.5355 124.327 -305.603 PRESSAVG: 538800 30.6299 -4.15037 -24.1981 -9.33867 -11.3103 65.9949 -11.7814 78.1822 -32.3919 GPRESSAVG: 538800 29.9098 -3.84394 -23.9681 -9.30358 -10.4932 66.5816 -11.5657 79.0294 -32.328 TIMING: 538800 CPU: 17496.5, 0.0324629/step Wall: 17496.5, 0.0324629/step, 0.745745 hours remaining, 178.539062 MB of memory in use. ENERGY: 538800 231.6763 669.7323 720.1708 48.7141 -152992.8165 13626.2363 38.8150 0.0000 24152.6652 -113504.8065 297.2480 -137657.4717 -113446.4378 298.3927 -218.2733 -185.9279 399246.1528 -4.3575 -4.3038 PRESSURE: 539200 -61.1076 34.8497 -237.747 -31.5083 -56.5744 60.1503 -279.855 107.719 185.228 GPRESSURE: 539200 -20.0292 126.286 -186.298 -51.8575 27.9665 18.4048 -182.221 65.1201 163.985 PRESSAVG: 539200 80.1265 3.05618 -18.2341 -4.1529 -116.55 40.6348 -40.8825 67.6012 25.4717 GPRESSAVG: 539200 80.721 3.13304 -19.4747 -4.0358 -116.774 40.7554 -40.8416 66.7331 24.9775 TIMING: 539200 CPU: 17509.4, 0.0324424/step Wall: 17509.4, 0.0324424/step, 0.74167 hours remaining, 178.539062 MB of memory in use. ENERGY: 539200 237.5016 686.6413 711.2216 43.0998 -153365.3412 13869.8609 37.4043 0.0000 24211.9083 -113567.7033 297.9771 -137779.6117 -113511.8526 298.1082 22.5152 57.3075 398959.7972 -3.6505 -3.6918 PRESSURE: 539600 -5.5584 53.64 -23.0175 15.8143 43.9917 132.22 -15.4186 157.934 227.164 GPRESSURE: 539600 68.5362 -10.2462 2.16356 77.6855 82.1405 28.3035 -1.39154 202.322 216.408 PRESSAVG: 539600 -28.4031 12.0485 -32.5636 -39.5299 2.04562 10.9038 -30.7979 36.3424 20.4657 GPRESSAVG: 539600 -28.0791 12.3543 -31.5824 -39.749 2.35928 10.0139 -31.1093 36.2862 20.1351 TIMING: 539600 CPU: 17522.4, 0.0324309/step Wall: 17522.4, 0.0324309/step, 0.737803 hours remaining, 178.539062 MB of memory in use. ENERGY: 539600 225.7943 686.6445 715.1080 44.9767 -153728.7394 13996.3670 36.0033 0.0000 24275.7848 -113748.0608 298.7633 -138023.8456 -113686.4502 297.3480 88.5323 122.3616 397854.8462 -1.9639 -1.8616 LDB: ============= START OF LOAD BALANCING ============== 17555.3 LDB: ============== END OF LOAD BALANCING =============== 17555.3 LDB: =============== DONE WITH MIGRATION ================ 17555.3 LDB: ============= START OF LOAD BALANCING ============== 17556.9 LDB: ============== END OF LOAD BALANCING =============== 17556.9 LDB: =============== DONE WITH MIGRATION ================ 17556.9 PRESSURE: 540000 -192.089 74.7903 -86.3234 119.612 -104.487 154.684 -39.9039 148.542 -223.556 GPRESSURE: 540000 -193.429 -0.22572 -92.2247 108.314 -25.634 101.851 -26.4922 157.672 -203.97 PRESSAVG: 540000 35.7809 16.8166 36.407 29.9649 -23.2359 4.0854 65.6127 9.31102 -54.3682 GPRESSAVG: 540000 35.9781 15.1742 35.0698 31.2017 -23.1152 4.86386 66.0722 9.87463 -54.6248 TIMING: 540000 CPU: 17535.4, 0.0324413/step Wall: 17535.4, 0.0324413/step, 0.734434 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540000 239.1010 674.2333 720.7111 42.0758 -153042.6119 13532.5191 42.8340 0.0000 24161.4868 -113629.6508 297.3566 -137791.1376 -113572.6093 297.4888 -173.3775 -141.0111 398145.3047 -13.9411 -13.9206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 540000 WRITING COORDINATES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 540400 -70.4181 -3.25062 130.772 18.0465 -114.018 41.4882 87.9036 -14.4298 -219.964 GPRESSURE: 540400 -19.8449 15.4801 99.7249 -47.9262 -82.6528 135.155 56.6889 -67.5496 -176.089 PRESSAVG: 540400 -35.8091 -34.0269 -52.0482 -27.9439 -21.0654 -11.7618 -30.3729 45.2487 40.4496 GPRESSAVG: 540400 -35.3622 -31.9812 -51.4368 -29.7744 -21.7206 -11.6963 -31.3089 44.3467 41.3305 TIMING: 540400 CPU: 17548.4, 0.0326285/step Wall: 17548.4, 0.0326285/step, 0.735047 hours remaining, 178.539062 MB of memory in use. ENERGY: 540400 238.6018 673.3106 712.1827 43.1681 -153223.4099 13723.2903 44.5102 0.0000 24235.4333 -113552.9129 298.2666 -137788.3462 -113498.5900 298.2052 -134.7999 -92.8622 398188.6301 -5.4750 -5.2508 PRESSURE: 540800 190.941 74.745 42.8693 69.6319 -4.90865 7.82677 45.9357 7.1604 336.472 GPRESSURE: 540800 239.123 14.423 83.401 35.5547 57.9856 35.58 17.0125 93.7687 320.091 PRESSAVG: 540800 -14.5847 36.0232 -51.7145 16.9428 -31.8322 65.0138 -33.7191 63.0882 40.3648 GPRESSAVG: 540800 -15.0366 36.3792 -51.5326 17.9628 -31.3934 65.7576 -33.5785 63.3416 40.7249 TIMING: 540800 CPU: 17561.4, 0.0324217/step Wall: 17561.4, 0.0324217/step, 0.726785 hours remaining, 178.539062 MB of memory in use. ENERGY: 540800 224.0391 657.0950 716.1156 43.7550 -153236.2301 13884.8793 38.7823 0.0000 24202.0428 -113469.5211 297.8557 -137671.5639 -113410.0025 298.0941 174.1681 205.7333 396823.1928 -2.0174 -1.9017 PRESSURE: 541200 -126.946 156.771 -269.402 165.397 -108.832 15.463 -225.49 123.905 34.8081 GPRESSURE: 541200 -126.471 191.301 -275.79 87.816 -14.8555 41.337 -199.893 101.341 48.4977 PRESSAVG: 541200 34.8906 7.7708 8.68294 -1.15006 -56.0786 1.46542 -1.85003 26.4702 13.4389 GPRESSAVG: 541200 34.3494 7.36283 9.03428 -1.73878 -55.6568 0.478504 -1.26987 27.0401 13.8826 TIMING: 541200 CPU: 17574.4, 0.032419/step Wall: 17574.4, 0.032419/step, 0.723123 hours remaining, 178.539062 MB of memory in use. ENERGY: 541200 230.3765 712.6960 726.2214 37.9414 -152926.8189 13706.8920 41.2630 0.0000 24225.4131 -113246.0155 298.1433 -137471.4286 -113191.8281 298.8439 -66.9898 -30.9431 398602.3206 -2.5830 -2.4750 PRESSURE: 541600 27.0982 310.638 -249.959 290.104 -153.947 99.6959 -193.44 94.0663 -97.9604 GPRESSURE: 541600 47.0301 289.898 -220.19 335.953 -175.693 -3.43928 -196.569 141.407 -7.87841 PRESSAVG: 541600 23.7584 38.095 -61.3952 39.382 24.6892 -15.9255 -62.3729 1.14448 -3.77432 GPRESSAVG: 541600 24.5384 37.6549 -62.3765 40.7825 23.6383 -16.9757 -62.5963 0.953412 -3.96628 TIMING: 541600 CPU: 17587.3, 0.0324051/step Wall: 17587.3, 0.0324051/step, 0.719214 hours remaining, 178.539062 MB of memory in use. ENERGY: 541600 230.7113 712.8750 728.3081 38.7837 -153174.2394 13691.3145 37.6087 0.0000 24391.2515 -113343.3867 300.1843 -137734.6381 -113288.6034 299.2611 -74.9363 -45.5137 398727.1986 14.8911 14.7368 LDB: ============= START OF LOAD BALANCING ============== 17620.2 LDB: ============== END OF LOAD BALANCING =============== 17620.2 LDB: =============== DONE WITH MIGRATION ================ 17620.2 LDB: ============= START OF LOAD BALANCING ============== 17621.9 LDB: ============== END OF LOAD BALANCING =============== 17621.9 LDB: =============== DONE WITH MIGRATION ================ 17621.9 PRESSURE: 542000 -163.881 -90.1269 61.8305 -41.9634 -130.248 90.1175 61.1205 96.3607 6.13774 GPRESSURE: 542000 -65.2544 -150.857 118.454 -25.0303 -72.7396 83.2814 108.954 89.7957 -46.7484 PRESSAVG: 542000 8.38808 36.8358 2.35628 65.0283 -10.5516 0.649322 -7.11497 15.9933 -7.47215 GPRESSAVG: 542000 8.33482 37.8854 3.09688 64.3046 -9.80704 1.03037 -7.83939 16.2563 -8.01363 TIMING: 542000 CPU: 17600.3, 0.0324227/step Wall: 17600.3, 0.0324227/step, 0.716 hours remaining, 178.539062 MB of memory in use. ENERGY: 542000 236.7116 678.2896 726.0943 40.0205 -152974.4133 13671.0145 36.9894 0.0000 24272.0675 -113313.2259 298.7175 -137585.2934 -113254.8657 299.2050 -95.9971 -61.5808 398281.1122 -3.2119 -3.1619 PRESSURE: 542400 -243.028 77.636 -12.9077 91.4142 -285.809 230.389 16.4737 159.984 198.281 GPRESSURE: 542400 -205.942 81.4147 -58.2103 123.045 -289.534 225.972 89.6136 76.3587 263.491 PRESSAVG: 542400 14.6805 -43.8896 -36.7316 -10.5535 -26.3899 19.6382 2.2513 -17.657 -5.56742 GPRESSAVG: 542400 14.2901 -45.5951 -36.1676 -10.2879 -26.6646 19.7076 1.89004 -18.2446 -4.98761 TIMING: 542400 CPU: 17613.3, 0.0324127/step Wall: 17613.3, 0.0324127/step, 0.712179 hours remaining, 178.539062 MB of memory in use. ENERGY: 542400 227.4093 669.6623 722.2510 34.5383 -152646.7687 13586.2658 43.8253 0.0000 24090.8525 -113271.9642 296.4873 -137362.8167 -113216.2963 298.6692 -110.1854 -77.3284 399263.3512 -5.7589 -5.7874 PRESSURE: 542800 34.2391 -1.81651 124.089 -3.76352 118.873 -146.322 232.672 -190.342 -10.3864 GPRESSURE: 542800 81.9754 -49.9105 118.336 -39.7171 97.923 -171.457 130.582 -133.133 58.8609 PRESSAVG: 542800 -21.8079 19.9563 -15.1178 25.7671 -10.988 11.3852 15.3746 -7.35113 10.6211 GPRESSAVG: 542800 -21.6181 21.0565 -15.5143 25.1503 -11.6944 11.0528 16.4898 -7.40311 11.1649 TIMING: 542800 CPU: 17626.2, 0.0324058/step Wall: 17626.2, 0.0324058/step, 0.708428 hours remaining, 178.539062 MB of memory in use. ENERGY: 542800 211.1766 666.9743 726.6672 39.3756 -152825.8874 13740.1475 39.1641 0.0000 24257.1134 -113145.2687 298.5335 -137402.3821 -113092.0225 299.5459 47.5752 79.5864 399787.6016 -7.3916 -7.3825 PRESSURE: 543200 22.0877 183.323 186.487 152.462 -67.607 -46.8229 150.781 4.20111 35.1086 GPRESSURE: 543200 65.2022 191.199 175.741 182.084 -70.9053 104.889 87.5458 -97.8402 90.5373 PRESSAVG: 543200 -7.41664 12.3374 -2.55825 33.0724 24.1642 45.4259 11.4429 55.1329 9.28177 GPRESSAVG: 543200 -7.82169 12.6325 -3.4911 33.3772 25.8567 46.563 12.4805 54.4658 7.98362 TIMING: 543200 CPU: 17639.2, 0.0324138/step Wall: 17639.2, 0.0324138/step, 0.705001 hours remaining, 178.539062 MB of memory in use. ENERGY: 543200 230.1895 666.7965 724.8637 45.0035 -153002.1454 13795.6955 41.1243 0.0000 24258.1909 -113240.2815 298.5467 -137498.4724 -113183.5349 299.3963 -3.4702 28.2781 399342.5537 8.6765 8.6729 PRESSURE: 543600 203.229 -151.519 -121.236 -89.459 21.2106 -164.147 -80.4033 -84.37 138.273 GPRESSURE: 543600 217.741 -128.005 -99.1688 -4.30775 52.7755 -128.089 -102.762 -217.41 193.055 PRESSAVG: 543600 -4.21972 43.196 1.66151 47.0027 29.5927 -34.505 16.4231 -13.4906 4.62692 GPRESSAVG: 543600 -4.13824 43.2302 2.91039 47.4888 29.064 -35.6964 14.7125 -12.0278 5.19576 TIMING: 543600 CPU: 17652.2, 0.0324143/step Wall: 17652.2, 0.0324143/step, 0.701409 hours remaining, 178.539062 MB of memory in use. ENERGY: 543600 231.8313 644.7589 715.7670 42.6924 -152841.1307 13893.0888 41.7001 0.0000 24210.7536 -113060.5385 297.9629 -137271.2922 -112995.5188 299.4031 120.9043 154.5236 397658.2509 10.0000 10.0405 LDB: ============= START OF LOAD BALANCING ============== 17685.1 LDB: ============== END OF LOAD BALANCING =============== 17685.1 LDB: =============== DONE WITH MIGRATION ================ 17685.1 LDB: ============= START OF LOAD BALANCING ============== 17686.7 LDB: ============== END OF LOAD BALANCING =============== 17686.7 LDB: =============== DONE WITH MIGRATION ================ 17686.7 PRESSURE: 544000 -59.3202 -67.9047 57.8197 -33.6315 -113.349 -89.5277 100.457 -68.5029 -149.598 GPRESSURE: 544000 -71.5984 -91.0062 140.26 -44.2497 -67.7375 -65.8222 71.074 -107.373 -90.3894 PRESSAVG: 544000 -9.04136 55.6936 -7.24585 68.8008 14.2952 -29.4135 6.60783 -9.51897 1.14772 GPRESSAVG: 544000 -9.16899 54.6579 -7.60805 67.5811 14.5539 -28.153 6.17008 -10.1723 1.0984 TIMING: 544000 CPU: 17665.1, 0.0324245/step Wall: 17665.1, 0.0324245/step, 0.698027 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 544000 242.5363 653.1440 715.0083 49.5590 -152886.8570 13683.2531 41.3176 0.0000 24280.6271 -113221.4116 298.8228 -137502.0387 -113159.4223 299.5117 -107.4227 -76.5751 399194.9218 2.1339 2.1611 PRESSURE: 544400 196.681 61.0594 -148.287 120.177 465.999 -312.911 -145.846 -321.885 2.5075 GPRESSURE: 544400 231.126 148.006 -253.459 -30.4042 565.61 -252.546 -53.4372 -345.625 -35.8929 PRESSAVG: 544400 -42.9193 -2.53438 47.3932 6.97137 19.9629 25.7123 75.1066 5.16667 -3.83568 GPRESSAVG: 544400 -42.3539 -1.88179 46.9506 6.51725 20.5444 25.0027 75.2134 6.61423 -4.43114 TIMING: 544400 CPU: 17678.1, 0.0324332/step Wall: 17678.1, 0.0324332/step, 0.694611 hours remaining, 178.539062 MB of memory in use. ENERGY: 544400 213.4567 667.8615 731.7816 40.8043 -153317.0534 13944.2191 43.1419 0.0000 24339.3789 -113336.4094 299.5459 -137675.7882 -113276.6244 299.5006 221.7292 253.6143 397779.3728 -8.9307 -8.7469 PRESSURE: 544800 -271.466 -322.671 -75.3133 -312.371 -356.715 -123.854 -97.3747 -90.1258 101.129 GPRESSURE: 544800 -270.899 -365.224 -108.632 -227.221 -322.767 -93.8042 -40.0749 -117.817 154.621 PRESSAVG: 544800 -45.4011 8.25787 -1.32716 3.82433 -10.1365 14.5104 -26.5626 -11.6561 43.9227 GPRESSAVG: 544800 -45.3346 8.84162 -2.43134 4.37245 -11.6327 14.9197 -24.7416 -13.8003 45.1402 TIMING: 544800 CPU: 17691.1, 0.0324135/step Wall: 17691.1, 0.0324135/step, 0.690589 hours remaining, 178.539062 MB of memory in use. ENERGY: 544800 234.3290 698.7936 739.0667 37.4924 -152884.4552 13538.9782 47.3307 0.0000 24144.4069 -113444.0576 297.1464 -137588.4645 -113383.8514 298.7105 -175.6840 -146.3486 399449.6859 -3.8716 -3.9424 PRESSURE: 545200 -81.3257 73.2298 102.755 -13.82 250.824 177.418 83.564 176.043 -114.387 GPRESSURE: 545200 -60.4769 74.2741 48.2245 54.8213 287.477 139.392 95.6051 141.718 -71.3776 PRESSAVG: 545200 -10.5978 -53.0057 25.1759 -46.8901 -59.4614 11.9029 8.05457 48.1889 60.6845 GPRESSAVG: 545200 -11.2645 -53.862 25.6132 -46.296 -58.8105 11.2002 7.95354 48.6799 60.3669 TIMING: 545200 CPU: 17704, 0.0324107/step Wall: 17704, 0.0324107/step, 0.686928 hours remaining, 178.539062 MB of memory in use. ENERGY: 545200 250.2705 719.4288 731.9604 34.9745 -153540.9529 13914.1966 34.6632 0.0000 24379.9688 -113475.4901 300.0454 -137855.4589 -113426.4089 297.9922 18.3706 51.8741 397582.6634 -3.1249 -3.2360 PRESSURE: 545600 -155.5 48.132 31.3198 182.791 214.497 -49.9529 69.6839 -14.5747 23.4414 GPRESSURE: 545600 -107.879 76.9439 27.8958 115.562 250.663 -67.1507 99.0916 -58.9532 30.4836 PRESSAVG: 545600 -1.42393 46.2687 11.5186 73.5 9.3125 32.3714 2.22348 47.2786 -36.5688 GPRESSAVG: 545600 -1.19938 46.1069 12.0507 74.0519 8.6804 33.4422 0.997951 46.723 -35.8913 TIMING: 545600 CPU: 17717, 0.032437/step Wall: 17717, 0.032437/step, 0.68388 hours remaining, 178.539062 MB of memory in use. ENERGY: 545600 249.9079 669.1543 721.1901 36.1631 -153216.2257 13793.3900 42.7228 0.0000 24173.7273 -113529.9700 297.5072 -137703.6974 -113475.7182 297.0994 27.4793 57.7559 398819.0368 -9.5601 -9.4701 LDB: ============= START OF LOAD BALANCING ============== 17749.9 LDB: ============== END OF LOAD BALANCING =============== 17749.9 LDB: =============== DONE WITH MIGRATION ================ 17749.9 LDB: ============= START OF LOAD BALANCING ============== 17751.5 LDB: ============== END OF LOAD BALANCING =============== 17751.5 LDB: =============== DONE WITH MIGRATION ================ 17751.5 PRESSURE: 546000 -85.0571 23.1629 -110.476 35.2167 -89.2114 44.7165 -89.5328 -31.0404 -253.113 GPRESSURE: 546000 -72.7524 -15.7663 -135.662 -12.1185 -37.3557 76.7576 -110.937 -128.216 -216.786 PRESSAVG: 546000 4.49011 40.8821 31.2569 61.3634 6.75889 38.2964 15.6724 18.9627 -34.0096 GPRESSAVG: 546000 4.68318 41.2669 30.4931 60.9187 7.87162 37.814 15.9278 19.6088 -34.7287 TIMING: 546000 CPU: 17730, 0.0324151/step Wall: 17730, 0.0324151/step, 0.679818 hours remaining, 178.539062 MB of memory in use. ENERGY: 546000 212.9835 677.0789 720.9255 41.9343 -153168.6246 13629.2407 36.9213 0.0000 24017.0955 -113832.4448 295.5796 -137849.5404 -113768.7081 296.8719 -142.4606 -108.9646 397931.1199 -7.5869 -7.3913 PRESSURE: 546400 -10.9801 -356.577 53.1952 -287.865 -97.75 97.0783 24.3337 66.6686 -219.689 GPRESSURE: 546400 -7.16737 -404.68 22.2919 -266.506 -40.188 122.775 17.0488 83.9295 -192.898 PRESSAVG: 546400 15.1233 39.7287 -19.7514 37.6271 -7.86098 6.98253 -26.1382 -19.6998 0.621018 GPRESSAVG: 546400 14.3896 40.2346 -20.6865 37.2244 -8.06612 6.23286 -24.86 -18.7268 1.57562 TIMING: 546400 CPU: 17742.9, 0.0324155/step Wall: 17742.9, 0.0324155/step, 0.676224 hours remaining, 178.539062 MB of memory in use. ENERGY: 546400 238.4969 724.2866 714.0263 39.7852 -153388.0389 13709.1974 43.6585 0.0000 24069.0627 -113849.5253 296.2191 -137918.5880 -113795.3885 296.9035 -109.4729 -80.0844 398452.9094 2.6278 2.6330 PRESSURE: 546800 -263.2 153.088 -113.18 74.8954 -232.345 194.067 -101.096 178.563 -172.927 GPRESSURE: 546800 -241.442 163.144 -75.5786 78.6192 -181.317 185.323 -52.834 151.17 -147.282 PRESSAVG: 546800 -56.8927 -16.2526 -1.39138 -19.7426 12.2526 1.11049 22.8277 16.5561 29.3005 GPRESSAVG: 546800 -56.007 -18.1849 0.124654 -18.3119 11.4888 2.69966 22.2579 16.4165 28.8566 TIMING: 546800 CPU: 17755.9, 0.0324209/step Wall: 17755.9, 0.0324209/step, 0.672733 hours remaining, 178.539062 MB of memory in use. ENERGY: 546800 240.8777 669.5800 705.8277 43.3907 -153161.7945 13584.7109 43.0083 0.0000 24285.2219 -113589.1773 298.8794 -137874.3992 -113529.3747 297.5200 -222.8240 -190.0138 399096.8804 -5.1132 -5.2205 PRESSURE: 547200 -26.2043 -34.0383 19.3851 -50.0717 -117.718 -217.657 6.07399 -219.594 21.4886 GPRESSURE: 547200 -7.55944 -93.0273 -29.9484 -52.7651 -162.748 -187.694 72.5038 -360.43 151.065 PRESSAVG: 547200 4.07723 -10.5262 -32.3974 1.89073 74.6393 -28.9665 -71.6808 -24.8058 -67.4508 GPRESSAVG: 547200 2.8169 -8.73311 -31.6036 0.483392 75.5309 -29.6795 -72.9317 -25.2648 -67.1514 TIMING: 547200 CPU: 17768.9, 0.0324127/step Wall: 17768.9, 0.0324127/step, 0.668963 hours remaining, 178.539062 MB of memory in use. ENERGY: 547200 209.8365 698.0322 718.6437 46.4109 -153244.2680 13783.3059 48.6549 0.0000 24236.7718 -113502.6121 298.2831 -137739.3838 -113439.4111 298.3482 -40.8113 -6.4139 399372.4573 3.7552 3.7321 PRESSURE: 547600 111.036 42.9752 -216.191 72.2296 160.288 41.6279 -263.634 51.6583 158.111 GPRESSURE: 547600 125.81 -37.5562 -265.741 149.078 192.154 -20.4298 -263.015 15.7379 211.269 PRESSAVG: 547600 101.265 -29.6015 -9.9013 -31.3895 -98.5334 -51.0665 1.18871 19.1459 27.6553 GPRESSAVG: 547600 101.936 -30.859 -9.74877 -30.9665 -99.0072 -52.1397 1.54838 20.0748 26.9444 TIMING: 547600 CPU: 17781.9, 0.0324189/step Wall: 17781.9, 0.0324189/step, 0.665488 hours remaining, 178.539062 MB of memory in use. ENERGY: 547600 227.5324 687.1172 715.4114 45.5651 -153056.0330 13870.4604 42.6337 0.0000 24077.0418 -113390.2711 296.3173 -137467.3129 -113331.0906 298.2567 143.1449 176.4109 398250.7340 10.1291 9.9579 LDB: ============= START OF LOAD BALANCING ============== 17814.8 LDB: ============== END OF LOAD BALANCING =============== 17814.8 LDB: =============== DONE WITH MIGRATION ================ 17814.8 LDB: ============= START OF LOAD BALANCING ============== 17816.4 LDB: ============== END OF LOAD BALANCING =============== 17816.4 LDB: =============== DONE WITH MIGRATION ================ 17816.4 PRESSURE: 548000 33.4111 -179.118 70.1686 -200.167 85.8294 -72.62 99.566 -18.5113 134.178 GPRESSURE: 548000 88.2496 -80.9018 32.9355 -110.059 120.116 -132.422 120.398 19.3166 139.793 PRESSAVG: 548000 32.197 -37.9012 -13.0637 -15.6201 -35.1505 20.6658 -25.6502 21.2235 17.9516 GPRESSAVG: 548000 30.876 -37.363 -14.6539 -15.5708 -34.3688 21.1782 -25.2779 20.6773 18.9463 TIMING: 548000 CPU: 17794.8, 0.0324404/step Wall: 17794.8, 0.0324404/step, 0.662326 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 548000 235.3508 691.8352 720.4231 35.9239 -153598.9102 13961.9536 47.5678 0.0000 24391.9884 -113513.8673 300.1934 -137905.8558 -113455.2498 298.5108 84.4728 116.0528 398726.1482 4.9994 5.1512 PRESSURE: 548400 -40.329 -244.897 -6.49812 -247.957 89.0666 140.752 47.4069 221.757 143.289 GPRESSURE: 548400 -13.2013 -130.625 68.6981 -181.858 123.698 108.144 130.144 196.441 196.208 PRESSAVG: 548400 -41.6201 27.0839 46.918 19.6129 -12.0525 -28.039 32.7 14.827 27.4025 GPRESSAVG: 548400 -40.3386 27.2428 47.6872 19.3028 -12.1598 -27.3959 31.6298 14.5772 26.3789 TIMING: 548400 CPU: 17807.8, 0.0324241/step Wall: 17807.8, 0.0324241/step, 0.65839 hours remaining, 178.539062 MB of memory in use. ENERGY: 548400 229.1062 711.3017 731.4544 44.3367 -153441.2954 13884.2249 45.7517 0.0000 24389.4733 -113405.6464 300.1624 -137795.1198 -113347.8296 298.1055 64.0089 102.2348 398775.9599 -8.7567 -8.7065 PRESSURE: 548800 59.95 80.2449 -71.1659 117.448 -30.5785 -3.63844 -63.5987 -18.5495 -96.7553 GPRESSURE: 548800 126.138 72.4466 -36.0179 110.759 -11.5822 43.7897 -170.562 -93.8667 -82.376 PRESSAVG: 548800 -2.62788 -24.021 -44.4772 -4.56221 -2.85174 112.55 -47.5526 92.2998 -12.1093 GPRESSAVG: 548800 -2.73884 -25.9584 -45.2488 -3.20843 -3.26796 112.238 -47.0648 92.5085 -12.1481 TIMING: 548800 CPU: 17820.8, 0.032424/step Wall: 17820.8, 0.032424/step, 0.654786 hours remaining, 178.539062 MB of memory in use. ENERGY: 548800 233.6538 685.9147 707.9658 34.8346 -153082.4707 13758.5383 53.8764 0.0000 24118.8206 -113488.8667 296.8315 -137607.6872 -113431.8548 298.8139 -22.4613 10.7266 397798.5792 -5.8630 -6.0516 PRESSURE: 549200 -94.5368 91.7871 -98.0531 70.6664 -142.091 -36.9451 -91.1005 30.6428 -305.068 GPRESSURE: 549200 -86.8268 91.1377 -96.2141 96.6103 -95.9788 -31.1921 -95.4504 5.96337 -257.587 PRESSAVG: 549200 -5.76055 49.7027 39.9049 29.8641 -0.0930396 0.0542681 21.9889 22.697 -9.16132 GPRESSAVG: 549200 -6.13479 51.3955 39.6153 28.5516 0.557083 0.306213 22.4041 22.4792 -9.34052 TIMING: 549200 CPU: 17833.7, 0.0324336/step Wall: 17833.7, 0.0324336/step, 0.651375 hours remaining, 178.539062 MB of memory in use. ENERGY: 549200 235.4686 713.9352 731.0151 48.3259 -152852.7451 13470.1615 43.3836 0.0000 24254.0278 -113356.4274 298.4955 -137610.4552 -113300.3219 298.9998 -180.5653 -146.7975 397693.8456 -5.0050 -4.9727 PRESSURE: 549600 60.0677 -67.9444 69.0042 -101.435 325.595 -71.0887 123.5 -133.458 161.362 GPRESSURE: 549600 89.7876 -14.066 5.57281 -222.491 353.898 -102.245 91.9551 -225.041 211.756 PRESSAVG: 549600 -25.0714 -40.7263 3.73304 -28.3431 36.2208 5.85531 -16.6493 9.92155 -9.23916 GPRESSAVG: 549600 -24.614 -41.2826 3.53612 -28.185 35.6742 4.9526 -16.4097 9.95076 -9.18087 TIMING: 549600 CPU: 17846.7, 0.0324256/step Wall: 17846.7, 0.0324256/step, 0.647612 hours remaining, 178.539062 MB of memory in use. ENERGY: 549600 235.3804 714.6260 733.6570 45.9439 -153138.2585 13862.6628 44.8786 0.0000 24077.1565 -113423.9533 296.3187 -137501.1098 -113372.9034 298.1611 182.3415 218.4805 397489.0516 0.6368 0.6265 LDB: ============= START OF LOAD BALANCING ============== 17879.6 LDB: ============== END OF LOAD BALANCING =============== 17879.6 LDB: =============== DONE WITH MIGRATION ================ 17879.6 LDB: ============= START OF LOAD BALANCING ============== 17881.2 LDB: ============== END OF LOAD BALANCING =============== 17881.2 LDB: =============== DONE WITH MIGRATION ================ 17881.2 PRESSURE: 550000 67.9044 77.4512 -93.1962 36.6304 31.0681 121.638 -105.286 160.925 -12.3225 GPRESSURE: 550000 113.993 12.3006 -50.3028 67.3384 34.6234 128.441 -83.3714 116.033 43.0794 PRESSAVG: 550000 58.8464 -36.6181 -16.6751 -17.6572 -51.1053 -28.9473 24.7844 -24.9639 -21.6238 GPRESSAVG: 550000 58.6005 -35.8854 -16.0498 -17.817 -50.9906 -28.9619 25.5862 -24.6852 -20.7897 TIMING: 550000 CPU: 17859.7, 0.0324393/step Wall: 17859.7, 0.0324393/step, 0.64428 hours remaining, 178.539062 MB of memory in use. ENERGY: 550000 225.7320 684.5674 719.0426 38.6744 -153074.4304 13827.2181 41.6138 0.0000 24065.4813 -113472.1008 296.1750 -137537.5822 -113410.4557 297.9419 28.8833 63.8988 397877.3473 -4.6276 -4.3933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 550400 -136.79 -45.3699 124.417 -41.5776 -162.384 -63.9424 115.248 11.6708 -33.5432 GPRESSURE: 550400 -77.6849 -193.219 63.6103 -31.4462 -177.005 -125.579 46.9132 7.75843 16.687 PRESSAVG: 550400 67.5188 56.9498 55.2022 32.0781 -13.0435 -35.6159 42.1571 17.6854 -57.5274 GPRESSAVG: 550400 67.4682 55.9838 55.9311 32.8388 -12.9755 -35.5902 41.3055 17.7098 -57.6973 TIMING: 550400 CPU: 17873.1, 0.0334925/step Wall: 17873.1, 0.0334925/step, 0.661477 hours remaining, 178.539062 MB of memory in use. ENERGY: 550400 237.6902 726.2600 714.0785 50.0476 -153044.7685 13651.0962 39.7643 0.0000 24019.2920 -113606.5398 295.6066 -137625.8317 -113548.0277 297.8652 -110.9056 -79.3342 398158.4275 -1.0174 -1.0682 PRESSURE: 550800 -75.177 -66.1667 -79.9032 -69.3354 -37.2579 -24.701 -71.7127 -67.8726 87.6568 GPRESSURE: 550800 -81.3422 -93.342 -18.3067 -68.0431 55.5695 60.948 4.11444 -13.033 122.163 PRESSAVG: 550800 -27.976 -33.4436 -39.468 -56.8987 -7.90013 3.54924 -29.0773 6.44332 5.64565 GPRESSAVG: 550800 -28.201 -33.0333 -39.6453 -58.0025 -7.68546 3.72544 -28.6939 5.87288 5.60594 TIMING: 550800 CPU: 17886.1, 0.0324627/step Wall: 17886.1, 0.0324627/step, 0.637532 hours remaining, 178.539062 MB of memory in use. ENERGY: 550800 249.4891 660.5280 725.9396 36.9210 -153383.4808 13946.7997 37.9301 0.0000 24350.9890 -113374.8843 299.6888 -137725.8733 -113308.4981 297.9549 -8.2594 32.1302 398481.2374 -10.0768 -10.0935 PRESSURE: 551200 -196.082 72.685 96.2539 56.6398 97.0824 5.69675 101.398 57.3351 -78.1215 GPRESSURE: 551200 -161.649 81.9056 65.846 -71.2471 138.477 -70.6782 195.461 111.433 -47.6699 PRESSAVG: 551200 5.08587 -72.4266 35.1936 -61.5486 11.8153 29.6401 -1.92984 24.4831 -6.95981 GPRESSAVG: 551200 5.49451 -71.5681 36.0052 -61.8565 12.306 29.9876 -2.45352 24.8247 -7.8429 TIMING: 551200 CPU: 17899, 0.0324551/step Wall: 17899, 0.0324551/step, 0.633775 hours remaining, 178.539062 MB of memory in use. ENERGY: 551200 240.0050 700.5098 733.2989 37.1161 -153024.4575 13785.8157 40.9220 0.0000 24275.8896 -113210.9002 298.7645 -137486.7898 -113154.3185 298.5647 -59.0404 -23.6140 400489.4217 3.3138 3.3192 PRESSURE: 551600 -236.661 -7.53137 -164.243 23.7578 -119.356 -119.308 -150.397 -99.9547 -134.37 GPRESSURE: 551600 -189.829 -49.6278 -188.812 9.35112 -86.6677 -145.47 -167.038 -52.376 -129.57 PRESSAVG: 551600 -34.9826 -33.7954 12.3942 -26.8427 -0.184139 17.8272 20.0223 19.1771 55.3567 GPRESSAVG: 551600 -34.9917 -34.2227 10.5886 -26.3691 -0.494237 18.3716 20.8173 19.4588 55.7212 TIMING: 551600 CPU: 17912, 0.032463/step Wall: 17912, 0.032463/step, 0.630324 hours remaining, 178.539062 MB of memory in use. ENERGY: 551600 221.5610 711.2760 735.8015 44.1662 -153061.3740 13598.6641 40.5762 0.0000 24463.0936 -113246.2355 301.0685 -137709.3291 -113189.3969 299.2347 -163.4626 -135.3554 398441.4633 6.7300 6.7451 LDB: ============= START OF LOAD BALANCING ============== 17945 LDB: ============== END OF LOAD BALANCING =============== 17945 LDB: =============== DONE WITH MIGRATION ================ 17945 LDB: ============= START OF LOAD BALANCING ============== 17946.6 LDB: ============== END OF LOAD BALANCING =============== 17946.6 LDB: =============== DONE WITH MIGRATION ================ 17946.6 PRESSURE: 552000 -156.743 -117.697 -40.8327 -146.206 -80.3873 115.582 -83.9661 85.0369 105.3 GPRESSURE: 552000 -107.368 -127.219 -40.1753 -111.962 -35.9503 177.754 -127.868 167.501 109.538 PRESSAVG: 552000 56.8095 6.09281 6.16921 -0.2469 -22.6361 4.53154 -18.5192 -7.12885 -9.73837 GPRESSAVG: 552000 56.5101 5.97678 7.50333 0.29944 -22.491 3.87702 -18.8151 -6.71517 -9.50872 TIMING: 552000 CPU: 17925, 0.0324765/step Wall: 17925, 0.0324765/step, 0.626978 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 552000 220.6794 706.2173 714.0252 37.9554 -153032.2207 13705.3150 46.2087 0.0000 24225.0951 -113376.7246 298.1394 -137601.8198 -113319.1259 298.8368 -43.9433 -11.2601 398149.8225 8.1450 8.1701 PRESSURE: 552400 76.8026 63.6086 -146.159 70.4253 159.614 -77.824 -146.125 -63.4123 148.295 GPRESSURE: 552400 139.802 22.9485 -54.6171 189.681 205.652 -183.252 -147.613 -93.7415 139.877 PRESSAVG: 552400 82.8573 28.4122 12.6728 20.1849 7.45617 24.4231 32.0303 15.7839 -85.0451 GPRESSAVG: 552400 83.0316 29.2809 10.9636 18.0988 6.68313 24.1467 32.9842 15.3959 -84.3297 TIMING: 552400 CPU: 17938, 0.0324531/step Wall: 17938, 0.0324531/step, 0.622918 hours remaining, 178.539062 MB of memory in use. ENERGY: 552400 223.3766 697.3695 713.9161 44.2023 -153115.8697 13872.1262 46.4422 0.0000 24246.3331 -113272.1037 298.4008 -137518.4368 -113218.5232 298.7109 128.2373 161.7772 397798.3435 1.7561 1.7950 PRESSURE: 552800 -69.4576 -3.66557 -41.1993 -66.0435 105.273 105.008 -11.2959 96.9132 -6.64017 GPRESSURE: 552800 5.13235 -102.66 -57.8106 -17.0143 134.404 27.9591 59.3043 120.492 4.70604 PRESSAVG: 552800 23.5838 33.4846 -40.6469 6.49651 20.1181 -29.1006 -71.2089 -62.3923 -10.2526 GPRESSAVG: 552800 23.7118 31.4872 -38.2075 8.11827 19.6543 -28.8018 -73.3771 -61.3395 -9.76583 TIMING: 552800 CPU: 17951, 0.0324439/step Wall: 17951, 0.0324439/step, 0.619138 hours remaining, 178.539062 MB of memory in use. ENERGY: 552800 219.7243 686.1325 712.4154 42.8036 -152940.2600 13675.8055 44.4773 0.0000 24359.5417 -113199.3597 299.7941 -137558.9013 -113143.6424 298.7131 9.7251 48.0809 398375.9378 11.1498 11.2001 PRESSURE: 553200 119.672 34.4876 -13.2479 -17.6015 -277.207 -72.7844 15.7535 -33.3323 -107.871 GPRESSURE: 553200 105.271 -28.0098 -30.859 4.84389 -231.955 -80.9835 -2.16842 -16.3746 -36.8932 PRESSAVG: 553200 31.0198 -6.37967 9.88733 9.87811 -42.3776 -11.7192 49.8932 1.26446 62.1638 GPRESSAVG: 553200 30.4971 -6.63541 8.90479 10.2036 -42.0065 -12.0226 50.6057 1.24517 62.0121 TIMING: 553200 CPU: 17964, 0.0324537/step Wall: 17964, 0.0324537/step, 0.615718 hours remaining, 178.539062 MB of memory in use. ENERGY: 553200 213.8804 721.8396 707.6103 40.9315 -152776.2496 13740.0161 51.4585 0.0000 24183.1056 -113117.4076 297.6226 -137300.5132 -113058.7278 299.0827 -88.4684 -54.5255 400945.9149 16.9353 16.8342 PRESSURE: 553600 -377.408 29.2035 20.3436 -29.1461 126.789 -28.2871 58.8217 -52.3835 -11.8276 GPRESSURE: 553600 -332.536 -44.0745 130.749 19.0293 184.827 112.86 43.6955 -118.151 -26.6793 PRESSAVG: 553600 1.57366 -36.2289 -51.0359 -88.7997 -1.45941 26.0564 -73.6923 29.2534 -33.8052 GPRESSAVG: 553600 1.48027 -35.4183 -50.1357 -89.7986 -0.902105 26.1328 -74.5149 28.8147 -34.6038 TIMING: 553600 CPU: 17976.9, 0.0324262/step Wall: 17976.9, 0.0324262/step, 0.611593 hours remaining, 178.539062 MB of memory in use. ENERGY: 553600 244.0843 681.5251 705.7682 31.4454 -152994.4698 13674.6649 45.6886 0.0000 24309.7573 -113301.5360 299.1814 -137611.2933 -113243.5946 298.9660 -87.4822 -58.1294 400200.9490 -11.2303 -11.3419 LDB: ============= START OF LOAD BALANCING ============== 18009.8 LDB: ============== END OF LOAD BALANCING =============== 18009.8 LDB: =============== DONE WITH MIGRATION ================ 18009.8 LDB: ============= START OF LOAD BALANCING ============== 18011.5 LDB: ============== END OF LOAD BALANCING =============== 18011.5 LDB: =============== DONE WITH MIGRATION ================ 18011.5 PRESSURE: 554000 330.656 150.182 -72.9599 140.19 -258.083 77.2665 -100.96 79.947 -44.2815 GPRESSURE: 554000 388.103 117.851 -120.653 92.6334 -249.92 49.2427 -2.66393 16.2932 -10.7535 PRESSAVG: 554000 -26.3258 -25.594 17.7019 -16.8546 8.94593 -2.24736 38.3373 26.3188 37.9019 GPRESSAVG: 554000 -25.6807 -25.5569 17.4859 -16.969 7.74208 -2.81266 40.7692 26.1769 38.5171 TIMING: 554000 CPU: 17989.9, 0.0324249/step Wall: 17989.9, 0.0324249/step, 0.607967 hours remaining, 178.539062 MB of memory in use. ENERGY: 554000 214.0777 677.5037 713.9750 40.6641 -152993.7304 13935.9090 42.2598 0.0000 24182.0168 -113187.3244 297.6092 -137369.3411 -113134.2284 299.0031 9.4304 42.4768 401133.3624 6.8407 6.8595 PRESSURE: 554400 152.853 105.095 97.075 145.668 232.077 -23.5045 59.5046 -90.1442 -195.079 GPRESSURE: 554400 150.907 99.2787 255.237 49.0233 218.688 -16.2245 -56.1224 -122.128 -86.0198 PRESSAVG: 554400 79.2264 22.3185 11.8498 21.7341 -97.2356 -1.25738 7.93065 -10.0169 48.9388 GPRESSAVG: 554400 79.0164 22.6778 11.2104 22.4782 -96.605 -0.149786 6.91345 -9.81654 48.4769 TIMING: 554400 CPU: 18002.9, 0.0324382/step Wall: 18002.9, 0.0324382/step, 0.604613 hours remaining, 178.539062 MB of memory in use. ENERGY: 554400 246.3844 654.1118 708.4012 37.7144 -152786.9181 13729.1321 49.6216 0.0000 24260.7445 -113100.8082 298.5782 -137361.5527 -113040.4652 299.2351 63.2838 94.5248 398297.5552 10.3099 10.2961 PRESSURE: 554800 -185.531 89.0562 -28.4387 -1.06861 -140.526 -53.6923 43.7818 -10.4416 314.173 GPRESSURE: 554800 -145.157 57.4072 -96.5865 21.679 -103.207 -177.283 127.647 98.101 332.26 PRESSAVG: 554800 -5.69507 34.6209 -39.8362 20.1345 6.9972 9.33684 -11.8016 -4.3492 4.18053 GPRESSAVG: 554800 -5.78051 33.6932 -41.0885 21.3175 7.64111 8.92939 -10.773 -4.20413 3.71712 TIMING: 554800 CPU: 18015.9, 0.0324499/step Wall: 18015.9, 0.0324499/step, 0.601224 hours remaining, 178.539062 MB of memory in use. ENERGY: 554800 246.2273 667.4503 714.8513 45.9940 -152583.5601 13607.3883 49.0223 0.0000 24296.5935 -112956.0331 299.0193 -137252.6266 -112895.7352 299.6105 -3.9612 27.9652 399226.1378 1.8276 1.8592 PRESSURE: 555200 -418.482 119.156 87.2958 68.2809 -40.7452 -101.661 17.016 -155.292 -199.866 GPRESSURE: 555200 -365.135 96.7174 165.619 117.683 -16.9113 -254.694 -58.2442 -95.2592 -168.245 PRESSAVG: 555200 13.5227 -1.39501 8.73051 -59.8932 -64.3835 -18.9871 6.64321 -2.64051 -9.49963 GPRESSAVG: 555200 13.7156 -0.864298 9.17465 -61.2575 -64.8214 -19.5762 4.86713 -1.87076 -9.34009 TIMING: 555200 CPU: 18028.8, 0.0324235/step Wall: 18028.8, 0.0324235/step, 0.597133 hours remaining, 178.539062 MB of memory in use. ENERGY: 555200 249.5312 671.1778 714.3434 39.7541 -152533.3859 13450.7764 49.0019 0.0000 24298.2581 -113060.5431 299.0398 -137358.8012 -113005.9428 299.3981 -219.6975 -183.4303 399536.8632 -20.1201 -20.1486 PRESSURE: 555600 -25.5672 -119.325 70.075 -133.853 -146.33 54.341 44.1393 90.2184 199.597 GPRESSURE: 555600 30.187 -182.781 74.8982 -140.505 -104.32 63.383 46.6843 92.9594 217.182 PRESSAVG: 555600 15.4539 10.1306 35.0513 7.14293 -24.0049 -4.09261 -1.33935 0.827161 34.1127 GPRESSAVG: 555600 15.1049 9.42081 35.6555 7.13323 -23.4219 -3.15564 -1.36444 -0.127744 34.0818 TIMING: 555600 CPU: 18041.8, 0.0324618/step Wall: 18041.8, 0.0324618/step, 0.59423 hours remaining, 178.539062 MB of memory in use. ENERGY: 555600 231.2327 686.6712 715.9295 42.0640 -152702.1814 13703.4623 46.1513 0.0000 24370.4430 -112906.2275 299.9282 -137276.6704 -112854.7931 299.5526 9.2332 47.6828 399276.6538 8.5206 8.5883 LDB: ============= START OF LOAD BALANCING ============== 18074.7 LDB: ============== END OF LOAD BALANCING =============== 18074.7 LDB: =============== DONE WITH MIGRATION ================ 18074.7 LDB: ============= START OF LOAD BALANCING ============== 18076.4 LDB: ============== END OF LOAD BALANCING =============== 18076.4 LDB: =============== DONE WITH MIGRATION ================ 18076.4 PRESSURE: 556000 -205.657 -83.1502 -188.485 -112.259 116.986 -294.499 -158.32 -316.976 -54.3782 GPRESSURE: 556000 -200.877 -127.761 -158.54 -3.06256 134.022 -345.946 -51.6746 -312.649 23.5983 PRESSAVG: 556000 9.77359 26.7178 -38.3268 10.6155 6.28341 -33.0244 -40.1408 -30.7649 19.2823 GPRESSAVG: 556000 9.82219 27.7684 -38.461 11.0053 5.96828 -32.5608 -38.9281 -31.6337 19.6309 TIMING: 556000 CPU: 18054.8, 0.0324605/step Wall: 18054.8, 0.0324605/step, 0.590601 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 556000 230.9543 686.7489 716.0797 39.1501 -152807.2929 13679.3598 37.2530 0.0000 24393.4398 -113024.3075 300.2112 -137417.7473 -112964.5507 300.2271 -47.6830 -14.4188 398844.5130 11.7798 11.8071 PRESSURE: 556400 136.544 28.1366 8.00985 -15.7255 -21.7381 -28.677 81.5134 -24.8522 25.3871 GPRESSURE: 556400 216.546 55.5283 25.9345 -71.2279 17.6347 28.3078 36.479 -47.4621 16.2051 PRESSAVG: 556400 -22.3748 -4.52004 33.0116 -16.8882 3.83127 17.0133 -20.9795 12.5486 18.6492 GPRESSAVG: 556400 -21.2853 -4.12753 33.5888 -17.5941 3.47233 16.6865 -21.3708 14.097 18.2399 TIMING: 556400 CPU: 18067.8, 0.0324588/step Wall: 18067.8, 0.0324588/step, 0.586963 hours remaining, 178.539062 MB of memory in use. ENERGY: 556400 268.7763 663.1455 711.1023 40.1210 -153060.2218 13843.3983 39.1134 0.0000 24436.2741 -113058.2909 300.7384 -137494.5650 -112995.0003 300.1284 46.7308 83.4621 397971.1608 0.0352 0.1423 PRESSURE: 556800 -128.723 -117.466 74.3598 -117.35 275.097 68.6209 115.815 44.361 10.8049 GPRESSURE: 556800 -78.4398 -204.969 141.596 -86.241 255.424 45.3857 6.16751 12.6565 82.6239 PRESSAVG: 556800 5.73034 1.1155 15.3502 1.53047 -16.2841 -72.1312 38.0453 -59.7928 -1.81949 GPRESSAVG: 556800 4.7403 0.226043 15.6694 2.29908 -16.1514 -71.5737 37.5363 -60.1287 -1.3768 TIMING: 556800 CPU: 18080.8, 0.0324527/step Wall: 18080.8, 0.0324527/step, 0.583247 hours remaining, 178.539062 MB of memory in use. ENERGY: 556800 242.2855 646.2550 730.2311 43.4482 -153012.7319 13788.3239 48.7083 0.0000 24283.3660 -113230.1139 298.8566 -137513.4799 -113170.3364 299.5903 52.3930 86.5360 397533.8290 -4.1244 -4.2626 PRESSURE: 557200 83.5153 -16.0571 -211.341 20.46 -88.208 -34.667 -129.25 -35.7608 -90.4661 GPRESSURE: 557200 207.081 29.3846 -112.418 -42.7004 -121.608 1.69068 -171.251 -95.1853 -74.2688 PRESSAVG: 557200 -11.5196 48.2895 -5.58716 38.7533 -12.4326 -26.9421 -0.877426 -8.16616 -13.9673 GPRESSAVG: 557200 -11.3927 48.0191 -7.02502 38.367 -12.8743 -27.2407 0.819706 -9.0109 -13.4337 TIMING: 557200 CPU: 18093.8, 0.0324673/step Wall: 18093.8, 0.0324673/step, 0.579903 hours remaining, 178.539062 MB of memory in use. ENERGY: 557200 211.5929 657.5336 730.8405 35.3891 -152737.1163 13451.3681 50.8796 0.0000 24242.6194 -113356.8933 298.3551 -137599.5127 -113295.6058 299.3645 -31.7196 3.7348 397404.6831 -12.6398 -12.5669 PRESSURE: 557600 -151.572 -137.985 256.897 -84.0109 -113.264 3.62302 268.998 -80.7563 -84.3934 GPRESSURE: 557600 -151.562 -94.9382 234.542 -158.499 -65.6977 104.68 261.193 -114.394 -44.8504 PRESSAVG: 557600 4.06473 16.7257 11.8027 7.22744 13.3551 2.87171 26.5355 -17.6135 12.8654 GPRESSAVG: 557600 4.1295 17.0799 11.4933 7.76935 13.5248 3.50129 26.2936 -18.2683 12.4363 TIMING: 557600 CPU: 18106.7, 0.0324707/step Wall: 18106.7, 0.0324707/step, 0.576356 hours remaining, 178.539062 MB of memory in use. ENERGY: 557600 228.4623 690.6727 722.3743 38.5628 -153171.4510 13713.5702 44.6827 0.0000 24216.0312 -113517.0948 298.0279 -137733.1260 -113458.7669 298.2523 -116.4096 -87.3700 397932.5870 10.0951 10.0302 LDB: ============= START OF LOAD BALANCING ============== 18139.7 LDB: ============== END OF LOAD BALANCING =============== 18139.7 LDB: =============== DONE WITH MIGRATION ================ 18139.7 LDB: ============= START OF LOAD BALANCING ============== 18141.3 LDB: ============== END OF LOAD BALANCING =============== 18141.3 LDB: =============== DONE WITH MIGRATION ================ 18141.3 PRESSURE: 558000 -123.109 11.1864 -34.3222 6.59971 -8.89785 -50.6601 32.5869 -56.5334 -245.035 GPRESSURE: 558000 -77.4194 3.86532 -9.09953 76.0531 20.3149 -22.199 -8.65839 -175.269 -204.008 PRESSAVG: 558000 8.85997 16.0841 23.1618 -7.71613 -30.9285 -58.817 21.0124 -37.0083 -3.11295 GPRESSAVG: 558000 9.05023 15.9541 25.6175 -7.46758 -31.3093 -59.6025 19.1841 -35.8822 -2.67614 TIMING: 558000 CPU: 18119.7, 0.0324572/step Wall: 18119.7, 0.0324572/step, 0.572509 hours remaining, 178.539062 MB of memory in use. ENERGY: 558000 230.4223 663.8740 702.2646 44.1032 -152900.8310 13715.2656 46.2644 0.0000 24114.0138 -113384.6233 296.7723 -137498.6370 -113327.4683 297.8411 -125.6806 -87.0376 399537.2217 -8.3938 -8.3117 PRESSURE: 558400 36.4429 85.088 -95.9209 39.9746 174.81 44.6608 -106.647 29.5225 -28.7969 GPRESSURE: 558400 116.559 192.145 -23.0525 55.2846 193.956 80.4712 -157.499 93.1362 -21.505 PRESSAVG: 558400 22.1191 21.5933 35.6375 46.2265 -43.331 -25.0857 40.0684 -26.7114 29.2941 GPRESSAVG: 558400 22.2399 22.5432 34.6762 45.5415 -43.7897 -25.0545 40.7657 -25.6222 29.4766 TIMING: 558400 CPU: 18132.7, 0.0324278/step Wall: 18132.7, 0.0324278/step, 0.568388 hours remaining, 178.539062 MB of memory in use. ENERGY: 558400 244.2736 657.2866 737.8856 34.2586 -153358.4475 13870.0212 43.1590 0.0000 24329.8039 -113441.7589 299.4281 -137771.5628 -113386.8071 298.3442 60.8188 96.3367 398867.1394 2.6940 2.6423 PRESSURE: 558800 -196.008 -122.173 69.9668 -53.1209 16.6131 -22.2641 61.9708 -48.4714 -130.396 GPRESSURE: 558800 -117.347 -128.148 140.896 -101.337 45.6589 -12.7099 57.3403 -91.4171 -141.247 PRESSAVG: 558800 4.63781 -40.093 -5.09377 -10.4278 -11.995 33.3438 7.07854 28.0047 52.8422 GPRESSAVG: 558800 4.69808 -41.0967 -5.91082 -9.87229 -11.8017 32.5359 7.3941 27.1518 52.6439 TIMING: 558800 CPU: 18145.7, 0.0324343/step Wall: 18145.7, 0.0324343/step, 0.564897 hours remaining, 178.539062 MB of memory in use. ENERGY: 558800 230.4527 701.3845 719.6776 27.9006 -153215.5824 13650.6639 43.0678 0.0000 24351.4470 -113490.9884 299.6944 -137842.4354 -113432.8973 298.3194 -103.2635 -70.9783 398545.9684 15.1616 15.1801 PRESSURE: 559200 287.601 -146.897 -52.2664 -145.377 115.65 -196 -23.1078 -127.464 59.8103 GPRESSURE: 559200 377.543 -158.85 -47.9745 -120.019 77.6434 -106.133 26.7033 -105.938 93.6068 PRESSAVG: 559200 18.5885 11.6499 20.9521 41.3522 -41.3867 38.9155 -19.018 36.3711 16.7202 GPRESSAVG: 559200 18.1985 11.3441 21.1258 40.896 -40.7968 39.622 -19.5797 34.5354 17.027 TIMING: 559200 CPU: 18158.6, 0.0324529/step Wall: 18158.6, 0.0324529/step, 0.561615 hours remaining, 178.539062 MB of memory in use. ENERGY: 559200 245.0676 672.9733 717.9780 42.0836 -153568.4927 14080.8203 41.2726 0.0000 24287.3263 -113480.9710 298.9053 -137768.2973 -113419.7910 297.8051 154.3536 182.9310 399504.3547 -2.0260 -1.8571 PRESSURE: 559600 126.349 159.278 -29.4605 176.218 362.573 -128.161 -45.7934 -70.0583 134.943 GPRESSURE: 559600 178.393 195.661 -22.5741 110.637 383.138 -97.0501 -75.092 -86.8389 165.491 PRESSAVG: 559600 56.4624 -8.82232 -7.63067 -24.2137 -17.021 -33.5885 14.8354 -22.8652 -32.2038 GPRESSAVG: 559600 56.2974 -9.34684 -7.57399 -23.833 -16.4513 -34.3112 15.4569 -20.8153 -32.1552 TIMING: 559600 CPU: 18171.6, 0.032438/step Wall: 18171.6, 0.032438/step, 0.557754 hours remaining, 178.539062 MB of memory in use. ENERGY: 559600 218.3524 674.5585 713.4740 42.1607 -153320.2785 13946.1114 43.1413 0.0000 24340.7791 -113341.7011 299.5631 -137682.4802 -113283.1053 298.1984 207.9550 242.3409 398485.7821 2.4125 2.5637 LDB: ============= START OF LOAD BALANCING ============== 18204.5 LDB: ============== END OF LOAD BALANCING =============== 18204.5 LDB: =============== DONE WITH MIGRATION ================ 18204.5 LDB: ============= START OF LOAD BALANCING ============== 18206.2 LDB: ============== END OF LOAD BALANCING =============== 18206.2 LDB: =============== DONE WITH MIGRATION ================ 18206.2 PRESSURE: 560000 85.2442 -213.151 -186.369 -197.888 38.0429 60.2613 -248.704 70.6076 -119.996 GPRESSURE: 560000 178.794 -196.924 -227.084 -183.699 -12.9827 91.0095 -283.949 44.7072 -55.9026 PRESSAVG: 560000 0.149077 17.8692 -4.12065 15.3081 -50.3535 -48.9013 -29.6116 -25.7359 54.3802 GPRESSAVG: 560000 0.70064 19.6987 -2.88977 13.8024 -50.5964 -48.6449 -29.7239 -26.2761 54.4712 TIMING: 560000 CPU: 18184.6, 0.0324599/step Wall: 18184.6, 0.0324599/step, 0.554523 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560000 229.8976 697.5623 711.4802 33.9339 -152721.8805 13769.9374 47.9743 0.0000 24118.1532 -113112.9417 296.8233 -137231.0949 -113060.2073 299.5762 1.0970 36.6361 398295.4741 1.3919 1.5251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 560000 WRITING COORDINATES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 560400 154.704 -168.893 98.7126 -183.76 150.05 115.092 101.842 161.79 179.114 GPRESSURE: 560400 232.002 -147.717 94.9451 -101.642 141.65 156.232 140.178 161.679 217.808 PRESSAVG: 560400 33.5575 4.54722 -4.971 -12.3814 -76.3925 -77.6277 4.35069 -43.5223 51.4886 GPRESSAVG: 560400 34.2973 3.69347 -6.62488 -10.1325 -76.5481 -77.9527 5.45992 -43.0993 51.1566 TIMING: 560400 CPU: 18197.7, 0.0327433/step Wall: 18197.7, 0.0327433/step, 0.555726 hours remaining, 178.539062 MB of memory in use. ENERGY: 560400 236.7589 674.4292 705.8009 34.7854 -152732.4632 13825.1195 42.9464 0.0000 24181.4176 -113031.2052 297.6019 -137212.6228 -112973.4262 300.0862 161.2892 197.1533 398836.2207 2.8845 2.9686 PRESSURE: 560800 -105.781 43.7092 55.6554 40.6512 15.3625 53.3624 41.9799 -3.16547 209.636 GPRESSURE: 560800 -64.653 5.39726 10.2249 97.491 8.13007 -17.3199 69.3092 2.52936 273.29 PRESSAVG: 560800 72.9278 -26.4573 0.0340159 -8.16694 -68.8275 49.1918 -8.13323 43.7851 -23.4831 GPRESSAVG: 560800 72.0297 -26.1964 -0.191736 -9.94402 -68.6065 49.3497 -8.74947 43.2233 -22.691 TIMING: 560800 CPU: 18210.7, 0.0324427/step Wall: 18210.7, 0.0324427/step, 0.547019 hours remaining, 178.539062 MB of memory in use. ENERGY: 560800 253.6106 686.9285 735.2500 39.6636 -152889.8691 13743.6181 41.3647 0.0000 24393.4334 -112996.0002 300.2112 -137389.4336 -112936.3728 300.2019 39.7393 72.2557 399077.2395 -6.4609 -6.4226 PRESSURE: 561200 260.903 153.74 36.7721 120.82 149.185 12.7715 28.1418 23.6488 249.631 GPRESSURE: 561200 270.088 97.977 2.84928 189.048 227.771 174.358 65.0149 -36.5682 240.569 PRESSAVG: 561200 2.17156 -0.996007 18.7686 -0.461704 -16.469 -9.82158 3.54485 -34.9108 -14.2524 GPRESSAVG: 561200 1.51056 -0.456386 19.6324 0.0535776 -15.9053 -9.05391 2.89713 -34.8058 -14.4894 TIMING: 561200 CPU: 18223.7, 0.0324521/step Wall: 18223.7, 0.0324521/step, 0.543573 hours remaining, 178.539062 MB of memory in use. ENERGY: 561200 241.0299 673.5278 715.9383 33.5848 -153216.5586 13893.3765 43.1152 0.0000 24529.3654 -113086.6207 301.8841 -137615.9861 -113029.4044 300.3352 219.9066 246.1425 398463.8987 -9.5166 -9.6280 PRESSURE: 561600 286.777 125.937 38.7093 72.5764 -77.9891 14.2257 26.1428 97.6777 219.186 GPRESSURE: 561600 309.054 135.9 87.8403 101.686 -8.80733 112.776 -7.12738 34.2048 236.737 PRESSAVG: 561600 1.57309 -18.5624 -4.36961 -21.9818 -82.1005 -44.7503 -3.66257 -11.5829 77.8203 GPRESSAVG: 561600 1.73201 -18.7088 -4.91101 -23.1217 -82.2422 -45.4957 -3.03005 -12.0749 77.2835 TIMING: 561600 CPU: 18236.6, 0.0324442/step Wall: 18236.6, 0.0324442/step, 0.539836 hours remaining, 178.539062 MB of memory in use. ENERGY: 561600 220.9589 668.7698 705.2575 44.8077 -153304.1036 13951.3125 42.8511 0.0000 24369.9744 -113300.1718 299.9224 -137670.1462 -113237.6664 299.3418 142.6578 178.9948 398195.0038 -0.9024 -1.0756 LDB: ============= START OF LOAD BALANCING ============== 18269.6 LDB: ============== END OF LOAD BALANCING =============== 18269.6 LDB: =============== DONE WITH MIGRATION ================ 18269.6 LDB: ============= START OF LOAD BALANCING ============== 18271.2 LDB: ============== END OF LOAD BALANCING =============== 18271.2 LDB: =============== DONE WITH MIGRATION ================ 18271.2 PRESSURE: 562000 86.3635 200.847 212.372 221.982 -175.815 48.815 187.255 11.3768 -10.412 GPRESSURE: 562000 117.874 131.115 159.829 270.528 -133.446 -57.1874 243.828 71.4172 29.4943 PRESSAVG: 562000 8.22571 -15.9208 -6.75917 -31.5136 -54.3554 11.2081 -22.8013 -9.26777 41.8904 GPRESSAVG: 562000 8.42405 -15.9166 -6.55 -29.8685 -54.6081 10.7015 -22.4835 -8.41025 41.9636 TIMING: 562000 CPU: 18249.6, 0.0324543/step Wall: 18249.6, 0.0324543/step, 0.536398 hours remaining, 178.539062 MB of memory in use. ENERGY: 562000 247.7386 690.0828 726.7315 42.1061 -153070.9287 13771.3461 40.9417 0.0000 24187.8121 -113364.1698 297.6806 -137551.9819 -113306.1741 298.8287 -33.2879 4.6408 396968.8086 -1.4131 -1.4068 PRESSURE: 562400 -221.647 -145.537 -12.0229 -25.6295 -19.7347 -149.485 22.8424 -91.1542 -313.902 GPRESSURE: 562400 -238.923 -98.4038 -123.561 -112.19 -1.25392 -150.769 80.2564 29.6093 -218.28 PRESSAVG: 562400 76.1796 -29.7699 -40.7547 -11.5621 0.141499 -33.2124 -12.517 -19.8603 -71.2328 GPRESSAVG: 562400 76.5034 -29.6248 -40.6642 -11.9717 -0.364971 -32.1964 -12.9591 -20.8985 -71.2395 TIMING: 562400 CPU: 18262.6, 0.0324365/step Wall: 18262.6, 0.0324365/step, 0.5325 hours remaining, 178.539062 MB of memory in use. ENERGY: 562400 225.3355 694.3491 693.6040 36.0411 -153007.1031 13507.6807 47.9137 0.0000 24465.8057 -113336.3733 301.1018 -137802.1790 -113281.1165 299.4146 -185.0944 -152.8189 398073.3415 1.6961 1.6330 PRESSURE: 562800 -38.6314 -0.57114 44.4111 -63.9101 -291.294 -146.304 36.9069 -211.385 -357.559 GPRESSURE: 562800 -9.91265 -24.7788 64.246 -46.2184 -248.462 -180.993 40.6485 -208.679 -327.872 PRESSAVG: 562800 10.4068 -45.9343 -3.92396 -32.4548 6.57799 -26.2837 -5.2732 -51.7129 -17.6601 GPRESSAVG: 562800 10.1635 -47.0415 -3.39759 -32.3953 6.89409 -26.4013 -6.29871 -51.1801 -17.9859 TIMING: 562800 CPU: 18275.6, 0.0324626/step Wall: 18275.6, 0.0324626/step, 0.52932 hours remaining, 178.539062 MB of memory in use. ENERGY: 562800 239.3687 664.6360 710.7403 39.1576 -152825.7876 13513.0386 44.9852 0.0000 24219.3884 -113394.4727 298.0692 -137613.8611 -113332.5416 299.0409 -229.1614 -195.4156 397685.4071 -0.2251 -0.3094 PRESSURE: 563200 -58.3559 3.4856 141.422 55.622 52.891 131.464 139.315 69.1355 127.72 GPRESSURE: 563200 41.8448 6.79409 139.838 52.411 32.2871 67.587 137.731 139.061 161.778 PRESSAVG: 563200 16.684 9.73794 -15.2793 23.2752 28.7233 -18.2541 -24.7556 -55.7477 -43.3615 GPRESSAVG: 563200 17.0674 10.9615 -14.9886 23.5292 28.4189 -18.3188 -24.2696 -55.6274 -43.3333 TIMING: 563200 CPU: 18288.6, 0.0324323/step Wall: 18288.6, 0.0324323/step, 0.525223 hours remaining, 178.539062 MB of memory in use. ENERGY: 563200 222.8956 673.0088 721.1795 32.7145 -153247.5988 13849.1183 47.8499 0.0000 24294.5633 -113406.2688 298.9944 -137700.8321 -113344.1947 298.8706 40.7516 78.6368 397214.4370 0.6819 0.7177 PRESSURE: 563600 -271.749 -156.97 39.9699 -121.472 -187.105 44.4934 36.8206 9.02808 66.5179 GPRESSURE: 563600 -228.088 -123.048 33.1839 -106.879 -115.894 18.3873 -43.2678 57.2113 42.6177 PRESSAVG: 563600 -125.464 -27.4722 -62.4678 12.7907 6.8552 13.4473 -58.3719 -12.3411 101.403 GPRESSAVG: 563600 -126.129 -27.5632 -61.6441 12.8829 7.5684 13.0141 -58.2048 -12.3885 101.412 TIMING: 563600 CPU: 18301.5, 0.0324263/step Wall: 18301.5, 0.0324263/step, 0.521523 hours remaining, 178.539062 MB of memory in use. ENERGY: 563600 225.0590 672.1004 720.2784 45.8634 -153131.1735 13603.9874 45.0443 0.0000 24353.2722 -113465.5683 299.7169 -137818.8405 -113405.6135 298.1007 -130.7787 -100.4550 399203.3473 -5.7354 -5.7164 LDB: ============= START OF LOAD BALANCING ============== 18334.4 LDB: ============== END OF LOAD BALANCING =============== 18334.4 LDB: =============== DONE WITH MIGRATION ================ 18334.4 LDB: ============= START OF LOAD BALANCING ============== 18336.1 LDB: ============== END OF LOAD BALANCING =============== 18336.1 LDB: =============== DONE WITH MIGRATION ================ 18336.1 PRESSURE: 564000 -312.235 128.908 -126.601 92.3367 20.8896 36.61 -74.058 36.9991 -141.997 GPRESSURE: 564000 -250.305 115.684 -110.447 87.7165 41.6705 97.1785 -50.677 -12.4806 -134.774 PRESSAVG: 564000 -58.0011 -46.3379 -51.785 -51.1073 89.1294 -68.1253 -27.7283 -30.9149 -31.3293 GPRESSAVG: 564000 -58.0311 -46.1567 -52.6202 -50.969 89.0398 -66.4342 -27.8669 -32.4499 -30.7871 TIMING: 564000 CPU: 18314.5, 0.0324486/step Wall: 18314.5, 0.0324486/step, 0.518277 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 564000 224.6541 655.7080 722.1077 43.9387 -153350.2608 13696.6952 46.1306 0.0000 24513.3893 -113447.6372 301.6875 -137961.0265 -113391.2946 298.2914 -144.4475 -114.4694 398708.9544 -0.0670 0.0739 PRESSURE: 564400 125.072 -116.051 218.819 -60.0964 -137.162 20.454 160.709 13.334 110.595 GPRESSURE: 564400 198.244 -93.9499 154.216 -91.0414 -72.4821 25.7564 207.921 -1.26582 88.9518 PRESSAVG: 564400 3.7114 -6.10326 19.0778 14.2866 17.6059 20.9956 34.148 7.17823 -27.6028 GPRESSAVG: 564400 4.0563 -7.19901 18.3232 14.5293 17.8019 19.9332 34.4657 7.99454 -27.8458 TIMING: 564400 CPU: 18327.5, 0.0324102/step Wall: 18327.5, 0.0324102/step, 0.514062 hours remaining, 178.539062 MB of memory in use. ENERGY: 564400 228.3022 655.2456 717.1821 43.1433 -153626.2164 13878.5229 44.6994 0.0000 24363.3246 -113695.7962 299.8406 -138059.1208 -113638.4504 297.8714 32.8352 71.5711 398319.1495 -2.0951 -1.9958 PRESSURE: 564800 29.1527 -236.216 146.714 -283.76 49.3359 -131.001 111.58 -24.9147 -22.4024 GPRESSURE: 564800 148.148 -210.703 40.2264 -235.69 61.0372 -173.393 147.708 -51.4864 -37.7459 PRESSAVG: 564800 -38.8433 -47.2947 24.592 -34.0166 40.1486 -12.7635 -5.66192 17.5927 -11.9612 GPRESSAVG: 564800 -38.9926 -47.4203 25.245 -34.6406 40.2176 -12.9194 -4.4174 17.5213 -11.7922 TIMING: 564800 CPU: 18340.4, 0.0324223/step Wall: 18340.4, 0.0324223/step, 0.510651 hours remaining, 178.539062 MB of memory in use. ENERGY: 564800 223.2781 693.7311 716.7320 46.9197 -153677.3078 13899.1911 52.8117 0.0000 24324.6875 -113719.9566 299.3651 -138044.6441 -113665.8771 297.2897 18.6954 57.1463 398531.4479 -3.5520 -3.5224 PRESSURE: 565200 -65.2678 94.2741 -32.0881 188.712 -152.549 -6.13684 20.7269 26.1587 4.51167 GPRESSURE: 565200 -3.35488 -19.7419 -22.0574 166.551 -147.15 1.29366 65.1323 47.1061 25.467 PRESSAVG: 565200 22.5279 10.0165 25.8413 -12.0795 -46.2977 25.2584 32.0524 36.9027 64.6254 GPRESSAVG: 565200 22.7553 11.283 25.1043 -12.8861 -47.0369 24.9303 31.3721 36.5385 65.0781 TIMING: 565200 CPU: 18353.4, 0.0324266/step Wall: 18353.4, 0.0324266/step, 0.507115 hours remaining, 178.539062 MB of memory in use. ENERGY: 565200 210.6652 682.7091 724.3853 38.2168 -153332.2238 13655.3897 45.0855 0.0000 24367.9544 -113607.8177 299.8976 -137975.7721 -113552.1160 297.5345 -71.1016 -41.6794 398067.3173 13.6185 13.5988 PRESSURE: 565600 -344.445 85.0999 39.4152 133.101 -319.743 -8.31216 56.8921 -12.9791 -302.853 GPRESSURE: 565600 -287.584 81.1462 2.46076 166.584 -341.348 -60.6257 86.5623 30.8159 -238.05 PRESSAVG: 565600 -17.309 -16.8824 0.958659 21.4442 23.9202 -48.772 18.6841 -71.7766 -34.7417 GPRESSAVG: 565600 -17.4776 -17.1556 0.734436 22.7454 23.4339 -48.6219 18.8448 -71.2141 -34.3775 TIMING: 565600 CPU: 18366.4, 0.0324453/step Wall: 18366.4, 0.0324453/step, 0.503803 hours remaining, 178.539062 MB of memory in use. ENERGY: 565600 238.2482 693.4228 709.1315 42.7481 -153186.3253 13614.5261 45.6753 0.0000 24151.2236 -113691.3496 297.2303 -137842.5732 -113636.1953 296.7630 -322.3469 -288.9936 399130.1629 -9.3768 -9.4737 LDB: ============= START OF LOAD BALANCING ============== 18399.3 LDB: ============== END OF LOAD BALANCING =============== 18399.3 LDB: =============== DONE WITH MIGRATION ================ 18399.3 LDB: ============= START OF LOAD BALANCING ============== 18400.9 LDB: ============== END OF LOAD BALANCING =============== 18400.9 LDB: =============== DONE WITH MIGRATION ================ 18400.9 PRESSURE: 566000 12.5748 -122.894 6.59145 -140.931 -177.172 106.032 12.0708 103.565 86.285 GPRESSURE: 566000 16.9317 -126.214 -4.83871 -243.487 -109.897 7.8033 130.395 159.131 102.459 PRESSAVG: 566000 -35.1798 1.84297 -22.739 11.6495 43.5246 -34.9972 34.0553 -49.8599 16.3428 GPRESSAVG: 566000 -36.0863 1.66339 -21.4098 10.4633 44.8951 -35.8552 33.6496 -50.1719 15.7932 TIMING: 566000 CPU: 18379.4, 0.0324591/step Wall: 18379.4, 0.0324591/step, 0.500411 hours remaining, 178.539062 MB of memory in use. ENERGY: 566000 230.5756 694.8900 702.5709 41.5387 -153329.6977 13714.3049 39.2512 0.0000 24188.3697 -113718.1967 297.6874 -137906.5664 -113659.3010 297.9982 -26.1039 3.1647 397958.4593 8.2292 8.2007 PRESSURE: 566400 -197.253 -111.277 134.497 -173.039 -70.0248 -83.5248 66.5565 -43.2671 -236.54 GPRESSURE: 566400 -177.432 -97.71 111.341 -208.354 -4.81025 -137.149 71.4619 -60.521 -222.824 PRESSAVG: 566400 -33.839 -16.7029 1.39386 -4.63501 4.01684 23.7342 43.0326 55.3872 51.4579 GPRESSAVG: 566400 -33.1281 -17.2321 1.83809 -4.38414 3.25369 24.709 42.3887 55.2767 51.0291 TIMING: 566400 CPU: 18392.4, 0.0324697/step Wall: 18392.4, 0.0324697/step, 0.496967 hours remaining, 178.539062 MB of memory in use. ENERGY: 566400 242.7255 695.3215 707.7618 39.5892 -153089.6595 13589.8095 43.7695 0.0000 24177.7235 -113592.9590 297.5564 -137770.6824 -113532.4420 297.8741 -167.9392 -135.0222 399178.6406 7.2119 7.0516 PRESSURE: 566800 -237.671 27.2692 -226.139 72.0526 -118.906 -174.636 -206.777 -94.6908 -113.155 GPRESSURE: 566800 -158.391 49.7367 -181.208 132.331 -99.1556 -239.711 -140.71 -15.306 -110.179 PRESSAVG: 566800 -1.6641 24.898 9.28104 7.35115 -50.5187 -33.3503 12.8474 -20.6062 65.1525 GPRESSAVG: 566800 -1.22627 24.9922 9.68481 8.1513 -51.322 -34.0665 11.996 -19.9068 65.5032 TIMING: 566800 CPU: 18405.3, 0.0324718/step Wall: 18405.3, 0.0324718/step, 0.493392 hours remaining, 178.539062 MB of memory in use. ENERGY: 566800 234.7921 667.9490 711.5433 38.4114 -153374.3652 13694.5976 37.7818 0.0000 24434.0757 -113555.2144 300.7113 -137989.2901 -113490.7072 298.1564 -156.5771 -122.5751 398259.0360 4.3233 4.3183 PRESSURE: 567200 80.5128 -128.096 -9.35891 -67.9574 111.151 -1.27201 -11.2319 29.8244 199.863 GPRESSURE: 567200 184.146 -129.387 64.0155 -58.0681 118.27 -194.976 29.1919 93.4061 210.428 PRESSAVG: 567200 5.35618 15.2827 -37.1624 33.1911 6.03101 -25.247 -49.0494 -9.26877 4.81725 GPRESSAVG: 567200 5.53292 16.2243 -37.2657 32.7081 7.03061 -24.9059 -48.4525 -9.06798 3.73174 TIMING: 567200 CPU: 18418.3, 0.0324636/step Wall: 18418.3, 0.0324636/step, 0.489659 hours remaining, 178.539062 MB of memory in use. ENERGY: 567200 232.8311 690.2115 696.2081 42.8554 -153504.2861 14011.5034 39.3729 0.0000 24284.0761 -113507.2277 298.8653 -137791.3039 -113448.0402 298.8239 130.5087 170.9479 397603.2276 5.4015 5.4318 PRESSURE: 567600 261.752 176.136 -258.237 245.723 94.7683 -39.418 -263.279 -40.4617 -408.445 GPRESSURE: 567600 219.012 62.2133 -206.055 248.738 156.4 -109.762 -296.857 22.9803 -319.583 PRESSAVG: 567600 52.0452 -14.388 4.00718 7.51757 13.2222 -5.16292 -22.2949 -25.158 -33.7075 GPRESSAVG: 567600 51.2014 -15.1373 4.36566 8.20707 13.1962 -3.42269 -22.5049 -26.2174 -33.3631 TIMING: 567600 CPU: 18431.3, 0.0324687/step Wall: 18431.3, 0.0324687/step, 0.486129 hours remaining, 178.539062 MB of memory in use. ENERGY: 567600 248.4658 680.8411 710.8012 39.6142 -153396.2026 13736.6372 48.4414 0.0000 24381.8562 -113549.5456 300.0687 -137931.4017 -113489.6724 298.0691 -17.3082 18.6096 397809.3076 10.5199 10.3448 LDB: ============= START OF LOAD BALANCING ============== 18464.2 LDB: ============== END OF LOAD BALANCING =============== 18464.2 LDB: =============== DONE WITH MIGRATION ================ 18464.2 LDB: ============= START OF LOAD BALANCING ============== 18465.9 LDB: ============== END OF LOAD BALANCING =============== 18465.9 LDB: =============== DONE WITH MIGRATION ================ 18465.9 PRESSURE: 568000 203.379 -129.525 -214.683 -92.6522 380.943 -132.795 -225.599 -86.315 -40.2929 GPRESSURE: 568000 256.916 -179.045 -226.213 -51.0716 346.822 -71.8027 -253.225 -120.399 45.1188 PRESSAVG: 568000 -35.5164 -52.0349 -55.9477 -17.5043 52.9342 -53.997 -16.8853 -82.4942 -11.5054 GPRESSAVG: 568000 -34.5253 -51.6386 -57.6062 -17.1909 51.9979 -53.7929 -16.4324 -82.7965 -11.9985 TIMING: 568000 CPU: 18444.3, 0.0324989/step Wall: 18444.3, 0.0324989/step, 0.48297 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 568000 253.4540 690.2214 723.5372 38.7211 -153670.1855 14174.0886 47.8153 0.0000 24193.9958 -113548.3519 297.7567 -137742.3478 -113494.6290 298.8043 181.3432 216.2856 397075.0286 1.9708 1.8247 PRESSURE: 568400 -119.135 72.2012 33.1817 123.941 -352.101 -169.29 97.7862 -125.115 89.4028 GPRESSURE: 568400 -61.4298 99.8562 -14.9481 157.178 -295.94 -174.776 133.756 -101.787 88.5862 PRESSAVG: 568400 62.5749 -16.899 1.55127 -1.82147 -39.978 1.13418 -12.5179 19.1868 -11.7057 GPRESSAVG: 568400 62.1021 -17.0358 1.97714 -1.99532 -39.6335 1.08793 -11.4552 18.795 -11.1941 TIMING: 568400 CPU: 18457.3, 0.032481/step Wall: 18457.3, 0.032481/step, 0.479095 hours remaining, 178.539062 MB of memory in use. ENERGY: 568400 228.5044 657.2309 715.7407 46.4879 -152965.9888 13540.6738 43.6030 0.0000 24345.8036 -113387.9445 299.6250 -137733.7481 -113330.9930 298.3474 -127.2777 -89.5945 398765.7273 3.6304 3.7582 PRESSURE: 568800 15.3963 -21.7406 -41.2965 -10.1253 -199.656 80.8974 -26.7896 -8.19201 -106.299 GPRESSURE: 568800 36.6929 -38.2323 97.7416 10.2435 -153.492 213.847 -109.067 -164.397 -80.271 PRESSAVG: 568800 -29.2656 34.7902 -28.2648 59.359 -37.9921 -25.8367 12.6502 -29.9851 75.5638 GPRESSAVG: 568800 -29.7163 35.552 -27.4367 58.607 -37.3808 -26.4733 11.0173 -29.2054 75.007 TIMING: 568800 CPU: 18470.3, 0.0324691/step Wall: 18470.3, 0.0324691/step, 0.475312 hours remaining, 178.539062 MB of memory in use. ENERGY: 568800 237.5915 652.0987 717.1045 37.4486 -152997.7608 13834.6803 41.8714 0.0000 24148.5569 -113328.4090 297.1975 -137476.9659 -113267.2310 298.9687 -96.8529 -65.6900 401764.2649 2.7687 2.6366 PRESSURE: 569200 -365.847 -32.2998 174.199 -104.493 81.208 20.1416 144.526 -25.9031 -255.928 GPRESSURE: 569200 -284.149 12.4622 132.22 -188.755 65.3381 9.80567 174.487 -57.5625 -225.395 PRESSAVG: 569200 -26.6212 24.5023 9.70096 19.2053 2.00797 9.80885 35.931 -6.16521 22.1052 GPRESSAVG: 569200 -26.1296 23.8876 8.88235 19.3767 1.49265 9.34195 36.6946 -5.4784 22.271 TIMING: 569200 CPU: 18483.3, 0.0324656/step Wall: 18483.3, 0.0324656/step, 0.471654 hours remaining, 178.539062 MB of memory in use. ENERGY: 569200 225.2521 730.5617 707.5076 39.8216 -152909.5526 13629.9747 48.1887 0.0000 24110.6615 -113417.5847 296.7311 -137528.2462 -113362.2120 298.4749 -180.1891 -148.0684 399723.8199 -0.8360 -0.7887 PRESSURE: 569600 206.159 -10.8319 -327.646 63.7078 27.7064 200.551 -281.049 196.572 -9.58246 GPRESSURE: 569600 206.015 16.1392 -354.539 115.293 60.7235 171.718 -360.478 115.704 47.6964 PRESSAVG: 569600 23.6489 -19.1957 -22.9599 -34.6672 10.915 -13.9643 -10.8701 -1.17113 -50.4405 GPRESSAVG: 569600 23.5504 -19.7754 -23.8725 -34.0718 10.9673 -13.1415 -10.1904 -1.41816 -50.3001 TIMING: 569600 CPU: 18496.3, 0.0324633/step Wall: 18496.3, 0.0324633/step, 0.468012 hours remaining, 178.539062 MB of memory in use. ENERGY: 569600 229.6562 688.8367 705.5113 49.6303 -153366.1332 13887.6729 49.4704 0.0000 24402.9579 -113352.3975 300.3284 -137755.3553 -113298.0410 298.4464 74.7609 104.8116 399278.6444 -5.2922 -5.2608 LDB: ============= START OF LOAD BALANCING ============== 18529.2 LDB: ============== END OF LOAD BALANCING =============== 18529.2 LDB: =============== DONE WITH MIGRATION ================ 18529.2 LDB: ============= START OF LOAD BALANCING ============== 18530.8 LDB: ============== END OF LOAD BALANCING =============== 18530.8 LDB: =============== DONE WITH MIGRATION ================ 18530.8 PRESSURE: 570000 -158.916 -19.7333 140.943 -2.89694 -408.685 -58.948 158.347 -53.1711 -194.897 GPRESSURE: 570000 -226.386 50.7859 163.691 -12.9986 -353.836 -2.46521 76.7213 -138.435 -85.0403 PRESSAVG: 570000 27.6023 -31.1678 -16.3504 -32.8014 4.69426 -30.6748 -44.5063 -21.6885 -11.899 GPRESSAVG: 570000 26.8034 -30.1429 -14.8856 -33.1758 5.2672 -30.8742 -45.3241 -22.7068 -11.5779 TIMING: 570000 CPU: 18509.3, 0.0324717/step Wall: 18509.3, 0.0324717/step, 0.464526 hours remaining, 178.539062 MB of memory in use. ENERGY: 570000 256.4940 656.2649 724.4091 37.7630 -152681.0590 13536.0250 42.7748 0.0000 24193.4570 -113233.8713 297.7500 -137427.3283 -113177.5063 299.1434 -254.1661 -221.7541 400046.5280 6.7992 6.8309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 570400 -261.123 210.253 -60.9074 194.23 67.3963 -175.835 -63.1972 -186.931 19.429 GPRESSURE: 570400 -190.342 203.162 69.1325 175.577 116.158 -131.71 -78.1637 -147.687 5.66812 PRESSAVG: 570400 -47.4032 21.4796 -5.29854 14.9407 5.14292 24.7508 1.67241 23.644 3.1465 GPRESSAVG: 570400 -46.7117 19.5187 -5.26416 15.7797 4.64059 24.176 1.86916 24.7882 2.75691 TIMING: 570400 CPU: 18522.4, 0.0327839/step Wall: 18522.4, 0.0327839/step, 0.465349 hours remaining, 178.539062 MB of memory in use. ENERGY: 570400 238.5289 694.8539 715.9675 41.0773 -153164.4239 13759.8541 40.6937 0.0000 24397.4780 -113275.9705 300.2609 -137673.4486 -113216.7076 299.4213 -58.0992 -22.8385 399781.1135 -13.0379 -13.1047 PRESSURE: 570800 79.0857 26.261 -64.1418 -2.55938 190.16 -122.574 -17.3127 -64.6744 -32.2944 GPRESSURE: 570800 157.635 123.486 111.135 -15.6587 196.687 -205.808 -163.873 -97.1947 -7.1967 PRESSAVG: 570800 29.2489 11.0953 -16.2286 -19.5287 13.5946 -15.0692 -20.4214 -16.2022 -46.5291 GPRESSAVG: 570800 29.2484 11.1854 -16.9176 -19.3272 13.9984 -14.964 -19.9245 -15.0793 -46.6501 TIMING: 570800 CPU: 18535.4, 0.0324734/step Wall: 18535.4, 0.0324734/step, 0.457333 hours remaining, 178.539062 MB of memory in use. ENERGY: 570800 235.8295 710.2595 706.1353 38.5688 -153188.3448 13936.2154 41.6600 0.0000 24189.8684 -113329.8078 297.7059 -137519.6762 -113275.0943 299.1579 78.9836 115.7084 400697.0844 -1.2285 -1.1344 PRESSURE: 571200 -63.3951 260.547 90.7931 270.832 -178.788 31.3333 57.336 41.4242 101.485 GPRESSURE: 571200 -106.79 188.295 81.5707 240.052 -105.672 67.068 8.22884 -16.3917 171.058 PRESSAVG: 571200 44.6194 45.9026 1.4951 49.7724 -1.88486 24.3489 -23.8308 -7.90086 -34.0112 GPRESSAVG: 571200 44.3598 45.6938 1.451 48.955 -1.25185 25.172 -23.2666 -9.89472 -33.7922 TIMING: 571200 CPU: 18548.3, 0.0324605/step Wall: 18548.3, 0.0324605/step, 0.453546 hours remaining, 178.539062 MB of memory in use. ENERGY: 571200 254.9683 639.0941 711.1283 40.4050 -153196.8919 13870.5347 46.2494 0.0000 24211.7827 -113422.7295 297.9756 -137634.5122 -113364.2695 297.9071 -46.8996 -13.8012 399862.2281 2.9078 3.1052 PRESSURE: 571600 269.27 -47.7864 -174.454 -37.2952 52.7079 46.3309 -175.06 26.1034 -48.2151 GPRESSURE: 571600 333.882 -94.6088 -207.539 -82.9875 36.1935 19.6087 -33.9808 37.7187 10.4801 PRESSAVG: 571600 19.5608 29.5038 -14.0222 62.9981 -4.48506 -7.36683 0.368216 -14.2289 -28.1717 GPRESSAVG: 571600 19.7476 30.6018 -14.0212 62.8349 -4.92604 -6.80731 -0.58613 -14.8886 -27.9644 TIMING: 571600 CPU: 18561.3, 0.0324649/step Wall: 18561.3, 0.0324649/step, 0.449999 hours remaining, 178.539062 MB of memory in use. ENERGY: 571600 238.6690 658.0355 718.0107 42.9958 -153216.7216 13851.6127 38.9090 0.0000 24178.8955 -113489.5934 297.5708 -137668.4889 -113431.8221 297.6513 91.2541 126.8519 397745.0281 -4.3653 -4.3809 LDB: ============= START OF LOAD BALANCING ============== 18594.2 LDB: ============== END OF LOAD BALANCING =============== 18594.2 LDB: =============== DONE WITH MIGRATION ================ 18594.2 LDB: ============= START OF LOAD BALANCING ============== 18595.9 LDB: ============== END OF LOAD BALANCING =============== 18595.9 LDB: =============== DONE WITH MIGRATION ================ 18595.9 PRESSURE: 572000 56.355 -158.123 74.5631 -146.468 -89.8476 -65.1376 111.353 -71.4147 214.665 GPRESSURE: 572000 109.189 -234.813 93.816 -58.9185 -71.7487 -114.719 98.8523 -48.382 252.762 PRESSAVG: 572000 25.6329 -5.82 -55.0273 -30.153 11.9309 2.51136 -31.2509 41.9849 -16.1284 GPRESSAVG: 572000 25.8462 -7.23095 -55.8771 -28.7851 11.7968 0.656902 -29.3035 44.1719 -16.2624 TIMING: 572000 CPU: 18574.3, 0.0324778/step Wall: 18574.3, 0.0324778/step, 0.446569 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 572000 214.8658 642.9276 725.6196 48.6659 -153561.7672 13978.3049 40.4130 0.0000 24250.0979 -113660.8726 298.4471 -137910.9705 -113597.1606 297.8387 60.3908 96.7339 398075.1669 7.1451 7.1269 PRESSURE: 572400 -2.50674 89.7518 226.687 116.807 23.9569 -11.8965 215.196 10.4921 146.589 GPRESSURE: 572400 81.8024 106.998 179.39 105.909 86.2926 -37.0855 215.657 46.8694 101.018 PRESSAVG: 572400 -28.3504 -59.6262 41.8493 -19.5584 56.146 25.4007 47.3373 -7.58143 20.0602 GPRESSAVG: 572400 -28.8832 -59.2478 42.7693 -20.3544 56.6065 25.8348 46.738 -7.72573 19.9343 TIMING: 572400 CPU: 18587.3, 0.0324496/step Wall: 18587.3, 0.0324496/step, 0.442577 hours remaining, 178.539062 MB of memory in use. ENERGY: 572400 229.3146 669.2060 702.6642 41.5786 -153590.3275 14080.6972 42.4326 0.0000 24096.8421 -113727.5922 296.5610 -137824.4343 -113671.8304 297.0651 56.0130 89.7042 399318.5462 15.9519 15.8859 PRESSURE: 572800 -26.8541 187.933 91.0373 190.754 254.028 167.557 62.9828 141.115 28.8569 GPRESSURE: 572800 36.7725 255.214 70.9383 106.45 318.647 148.744 11.4976 183.166 11.545 PRESSAVG: 572800 -25.2944 86.2975 -2.2192 49.4546 38.8785 -38.0072 -26.8911 -46.4983 -10.1337 GPRESSAVG: 572800 -24.6632 86.5063 -1.84984 48.9963 38.7242 -37.0363 -29.4792 -45.7233 -10.1055 TIMING: 572800 CPU: 18600.3, 0.0324544/step Wall: 18600.3, 0.0324544/step, 0.439036 hours remaining, 178.539062 MB of memory in use. ENERGY: 572800 231.7701 675.6047 718.2431 38.1552 -153760.3850 14108.0482 37.6340 0.0000 24342.1686 -113608.7611 299.5802 -137950.9297 -113550.4329 297.8304 85.3435 122.3214 398479.1509 1.1501 1.3185 PRESSURE: 573200 65.0364 64.4528 182.926 -7.18972 83.2582 -83.3615 243.482 -92.4954 215.275 GPRESSURE: 573200 147.281 94.645 209.645 -33.209 112.482 -212.602 92.5378 -48.2901 212.7 PRESSAVG: 573200 -24.5661 -10.6679 -7.00977 -25.7999 -3.79851 -70.3697 5.76515 -39.6028 37.053 GPRESSAVG: 573200 -25.1063 -10.1731 -7.92597 -25.5764 -3.70906 -70.6518 6.86246 -41.5134 37.4478 TIMING: 573200 CPU: 18613.3, 0.032463/step Wall: 18613.3, 0.032463/step, 0.435546 hours remaining, 178.539062 MB of memory in use. ENERGY: 573200 232.5501 667.3407 730.0109 48.7017 -153443.1729 13955.3781 47.2366 0.0000 24173.2412 -113588.7138 297.5012 -137761.9550 -113536.8451 297.3603 121.1898 157.4878 398462.5032 2.8961 2.8775 PRESSURE: 573600 -351.497 56.0225 149.106 89.4939 125.441 -107.786 122.44 -106.852 -205.272 GPRESSURE: 573600 -302.989 48.6643 81.0863 92.7312 94.038 -60.6153 117.553 -127.507 -128.101 PRESSAVG: 573600 9.60836 31.2294 -5.85837 23.4874 -42.2238 -2.35369 32.1996 -20.5041 24.712 GPRESSAVG: 573600 10.7331 31.6737 -5.40428 23.77 -43.201 -3.30272 31.8328 -18.8852 24.2959 TIMING: 573600 CPU: 18626.2, 0.0324451/step Wall: 18626.2, 0.0324451/step, 0.431701 hours remaining, 178.539062 MB of memory in use. ENERGY: 573600 245.1542 661.4204 712.8370 32.1369 -153201.3763 13745.3162 46.1359 0.0000 24182.3986 -113575.9771 297.6139 -137758.3757 -113519.3753 298.2987 -143.7760 -112.3509 400265.7451 -2.6345 -2.7240 LDB: ============= START OF LOAD BALANCING ============== 18659.2 LDB: ============== END OF LOAD BALANCING =============== 18659.2 LDB: =============== DONE WITH MIGRATION ================ 18659.2 LDB: ============= START OF LOAD BALANCING ============== 18660.8 LDB: ============== END OF LOAD BALANCING =============== 18660.8 LDB: =============== DONE WITH MIGRATION ================ 18660.8 PRESSURE: 574000 -191.45 -221.205 -10.8734 -269.029 -46.8665 -78.4204 33.876 -26.2043 2.49907 GPRESSURE: 574000 -117.635 -217.209 -43.7479 -260.717 -37.8906 -50.7307 106.282 -128.139 10.1093 PRESSAVG: 574000 18.401 -1.3514 7.57745 -3.37867 -2.37118 -7.90861 -26.1477 2.85675 -2.34169 GPRESSAVG: 574000 17.6528 -1.79661 7.58401 -3.50497 -2.14524 -8.6434 -27.2076 2.64321 -1.96207 TIMING: 574000 CPU: 18639.2, 0.0324883/step Wall: 18639.2, 0.0324883/step, 0.428665 hours remaining, 178.539062 MB of memory in use. ENERGY: 574000 236.6574 651.0186 713.7510 42.5994 -153175.7131 13743.7063 37.5941 0.0000 24260.3660 -113490.0204 298.5735 -137750.3864 -113429.3668 298.4134 -78.6057 -48.4722 399015.6823 4.5627 4.5151 PRESSURE: 574400 -38.0619 20.6998 41.7276 56.4958 44.2618 -217.98 -4.7633 -254.053 37.2602 GPRESSURE: 574400 -62.1998 -18.172 24.7855 144.794 130.956 -242.018 -13.3833 -300.136 68.3735 PRESSAVG: 574400 -23.0888 38.4055 13.9966 -12.1452 -55.1443 -26.6658 3.33784 -25.537 52.9538 GPRESSAVG: 574400 -23.0134 37.2177 12.9615 -11.5714 -54.4771 -25.8619 3.8097 -26.1094 52.3008 TIMING: 574400 CPU: 18652.2, 0.0324646/step Wall: 18652.2, 0.0324646/step, 0.424745 hours remaining, 178.539062 MB of memory in use. ENERGY: 574400 238.3454 640.3809 728.4071 38.2483 -153111.5443 13775.8817 48.2936 0.0000 24323.6083 -113318.3790 299.3518 -137641.9873 -113257.1616 298.6160 14.4867 45.7098 397929.2463 -8.4264 -8.3965 PRESSURE: 574800 55.691 2.44349 20.9477 71.145 -462.151 171.967 -69.9164 149.433 29.2754 GPRESSURE: 574800 65.7016 66.4351 20.5659 -9.84586 -424.753 176.597 -105.23 177.105 74.8983 PRESSAVG: 574800 54.2005 50.258 -16.5543 65.3142 -67.7318 -6.64833 -24.677 -4.3854 6.15318 GPRESSAVG: 574800 54.0958 51.6516 -16.1818 64.5919 -69.1632 -6.8424 -24.1784 -4.26941 6.90416 TIMING: 574800 CPU: 18665.2, 0.0324515/step Wall: 18665.2, 0.0324515/step, 0.420968 hours remaining, 178.539062 MB of memory in use. ENERGY: 574800 251.3719 673.9423 714.9173 47.5795 -153128.4728 13768.8176 42.7641 0.0000 24204.0315 -113425.0485 297.8802 -137629.0800 -113366.8548 299.1658 -125.7281 -94.7178 399632.7778 -2.4594 -2.7211 PRESSURE: 575200 -168.576 -131.227 -57.0457 -145.407 148.379 -125.281 36.9697 -165.364 -235.636 GPRESSURE: 575200 -91.9754 -155.748 -53.6201 -165.798 148.075 -68.5601 34.1883 -165.827 -216.694 PRESSAVG: 575200 42.7657 -15.979 -12.7745 -13.3506 -31.2995 -7.4383 -9.08021 32.7598 0.443376 GPRESSAVG: 575200 42.8044 -16.049 -13.0771 -13.6562 -31.2669 -5.61374 -8.53064 32.8292 0.0550323 TIMING: 575200 CPU: 18678.2, 0.0324895/step Wall: 18678.2, 0.0324895/step, 0.417851 hours remaining, 178.539062 MB of memory in use. ENERGY: 575200 240.0217 673.7918 710.2318 35.2809 -153243.4269 13773.8828 49.1991 0.0000 24228.0190 -113532.9997 298.1754 -137761.0187 -113471.9467 298.6182 -85.2776 -53.5315 399235.3143 3.9698 3.8642 PRESSURE: 575600 -85.3055 -16.9564 -69.723 79.5167 -126.33 36.7721 -109.148 -90.8211 -86.9822 GPRESSURE: 575600 -12.5519 -13.8548 -115.739 74.6334 -59.6223 21.275 -68.3774 -47.7555 -129.456 PRESSAVG: 575600 29.8837 -37.7151 -12.301 -37.5597 -40.4236 -6.6544 1.51423 8.28659 6.25226 GPRESSAVG: 575600 29.9827 -38.2237 -12.656 -37.2639 -39.4897 -7.84776 3.22573 8.6469 5.40058 TIMING: 575600 CPU: 18691.2, 0.0324598/step Wall: 18691.2, 0.0324598/step, 0.413863 hours remaining, 178.539062 MB of memory in use. ENERGY: 575600 237.7918 672.3166 731.5614 48.2725 -152778.6932 13526.7814 46.0372 0.0000 24273.8821 -113242.0501 298.7398 -137515.9323 -113182.1772 298.9071 -99.5391 -67.2101 398989.8573 -1.4292 -1.3688 LDB: ============= START OF LOAD BALANCING ============== 18724.1 LDB: ============== END OF LOAD BALANCING =============== 18724.1 LDB: =============== DONE WITH MIGRATION ================ 18724.1 LDB: ============= START OF LOAD BALANCING ============== 18725.7 LDB: ============== END OF LOAD BALANCING =============== 18725.7 LDB: =============== DONE WITH MIGRATION ================ 18725.7 PRESSURE: 576000 59.7688 145.646 -41.7541 153.479 190.161 -151.584 15.4592 -83.5736 102.761 GPRESSURE: 576000 68.1479 90.5712 -68.7554 140.238 161.801 -92.3589 68.7999 1.13693 224.385 PRESSAVG: 576000 28.2695 -58.241 7.15003 -54.3355 -3.80642 -2.66486 -11.9266 35.9449 18.5225 GPRESSAVG: 576000 28.3365 -58.5971 7.15727 -53.9542 -3.85863 -1.45034 -13.1073 34.8572 18.0992 TIMING: 576000 CPU: 18704.2, 0.0324714/step Wall: 18704.2, 0.0324714/step, 0.410403 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 576000 223.9767 721.8597 723.9233 39.4721 -153332.8134 13961.1052 42.9508 0.0000 24237.4620 -113382.0636 298.2916 -137619.5256 -113323.4273 299.9948 117.5635 151.4446 397758.2613 14.3285 14.1924 PRESSURE: 576400 -100.343 -51.2307 66.7022 -99.0198 182.839 -114.535 90.0843 -110.708 45.0263 GPRESSURE: 576400 -66.3784 -40.7457 28.8167 -64.7061 230.898 -158.188 72.8697 -21.1737 68.9365 PRESSAVG: 576400 2.26862 52.7514 -21.5359 15.5893 -77.4811 -25.0701 -27.0585 -0.307185 81.5753 GPRESSAVG: 576400 2.29978 54.7993 -20.0071 14.8994 -77.4043 -25.2207 -26.8645 0.561557 81.4621 TIMING: 576400 CPU: 18717.2, 0.0324623/step Wall: 18717.2, 0.0324623/step, 0.406681 hours remaining, 178.539062 MB of memory in use. ENERGY: 576400 226.1332 693.4115 711.5714 41.8008 -153142.0610 13834.2558 42.9115 0.0000 24310.1065 -113281.8703 299.1857 -137591.9768 -113226.7083 299.1515 42.5074 77.8187 399307.3123 2.1209 2.1192 PRESSURE: 576800 241.748 -45.4599 116.297 88.5518 225.989 -63.424 136.399 -55.6637 119.451 GPRESSURE: 576800 257.75 -33.0049 97.0113 70.8218 282.548 -12.378 37.9379 -36.451 141.794 PRESSAVG: 576800 6.59124 -50.35 -23.9809 -18.3208 22.7899 -57.1418 -17.8493 -53.4653 -38.019 GPRESSAVG: 576800 5.714 -52.7433 -24.4594 -17.2261 22.5827 -57.8066 -16.9799 -52.8832 -37.3222 TIMING: 576800 CPU: 18730.1, 0.0324462/step Wall: 18730.1, 0.0324462/step, 0.402874 hours remaining, 178.539062 MB of memory in use. ENERGY: 576800 229.5757 664.1224 704.7053 31.9471 -153328.0720 14034.9680 48.1915 0.0000 24452.4234 -113162.1385 300.9372 -137614.5620 -113105.0193 299.1768 195.7295 227.3640 399844.7723 -2.8793 -3.0085 PRESSURE: 577200 54.5762 -44.531 -12.3665 -32.8725 156.096 -105.803 -69.4586 -133.776 38.2696 GPRESSURE: 577200 105.093 -21.6377 56.4209 -129.484 165.317 -98.9556 -124.487 -117.072 74.6469 PRESSAVG: 577200 11.2451 -13.7491 11.0015 39.3511 46.283 48.6782 2.80738 52.9302 -50.9543 GPRESSAVG: 577200 11.8393 -13.8744 11.6604 39.004 45.7226 48.4733 1.63523 53.8308 -50.6551 TIMING: 577200 CPU: 18743.1, 0.0324466/step Wall: 18743.1, 0.0324466/step, 0.399274 hours remaining, 178.539062 MB of memory in use. ENERGY: 577200 242.1848 671.4933 719.5983 49.4359 -153175.0131 13943.2125 38.1667 0.0000 24276.8446 -113234.0769 298.7763 -137510.9215 -113179.5348 299.7933 82.9806 115.0188 398122.9719 2.1913 2.3023 PRESSURE: 577600 134.847 -50.5398 47.5263 -67.987 -175.53 63.9955 -48.1086 34.7587 31.5212 GPRESSURE: 577600 160.92 -13.4476 164.914 -10.2374 -116.756 31.7913 -108.727 -0.551977 53.2146 PRESSAVG: 577600 24.1488 12.8941 -50.2254 2.65562 -27.5757 24.7838 -46.2646 15.8634 -19.8751 GPRESSAVG: 577600 23.6827 14.7775 -50.7822 1.96317 -27.1189 27.0151 -46.7407 13.4317 -20.0622 TIMING: 577600 CPU: 18756.1, 0.0324605/step Wall: 18756.1, 0.0324605/step, 0.395838 hours remaining, 178.539062 MB of memory in use. ENERGY: 577600 239.8308 661.2787 720.4194 47.7248 -153277.4849 13802.4522 42.2234 0.0000 24418.8291 -113344.7264 300.5237 -137763.5555 -113287.8764 299.5853 -3.0541 32.4595 398388.9757 -7.7673 -7.8328 LDB: ============= START OF LOAD BALANCING ============== 18789 LDB: ============== END OF LOAD BALANCING =============== 18789 LDB: =============== DONE WITH MIGRATION ================ 18789 LDB: ============= START OF LOAD BALANCING ============== 18790.6 LDB: ============== END OF LOAD BALANCING =============== 18790.6 LDB: =============== DONE WITH MIGRATION ================ 18790.6 PRESSURE: 578000 23.8088 118.87 -186.617 103.62 -117.344 -155.439 -219.96 -138.451 230.281 GPRESSURE: 578000 56.6711 169.176 -155.76 99.7183 -62.9724 -145.339 -233.55 -108.495 227.786 PRESSAVG: 578000 -37.9619 0.214374 -57.6502 -0.137928 12.0986 -19.0112 -68.5645 -28.12 18.4669 GPRESSAVG: 578000 -38.0439 0.0121352 -57.0457 0.0122718 12.4815 -19.6271 -67.2714 -27.2376 18.1616 TIMING: 578000 CPU: 18769.1, 0.032455/step Wall: 18769.1, 0.032455/step, 0.392165 hours remaining, 178.539062 MB of memory in use. ENERGY: 578000 240.9729 701.9556 716.7256 44.0327 -153344.6084 13876.4367 41.2347 0.0000 24352.2332 -113371.0169 299.7041 -137723.2501 -113316.4322 298.2488 45.5820 73.8281 398027.4473 -2.4655 -2.4669 PRESSURE: 578400 -203.442 -33.7232 69.0822 -59.9049 -105.134 -309.474 26.3087 -283.156 -188.432 GPRESSURE: 578400 -212.954 15.1846 22.9589 -33.177 -115.749 -280.93 -70.0595 -319.715 -83.143 PRESSAVG: 578400 15.8534 25.15 -13.2683 -13.8168 29.3957 -13.664 -31.1118 12.0716 -36.0059 GPRESSAVG: 578400 16.0518 24.0317 -12.9951 -13.0994 29.1247 -13.1153 -32.5597 12.3231 -36.3039 TIMING: 578400 CPU: 18782.1, 0.0324618/step Wall: 18782.1, 0.0324618/step, 0.38864 hours remaining, 178.539062 MB of memory in use. ENERGY: 578400 220.5464 743.8239 714.3388 45.1470 -152911.9934 13625.6379 43.9645 0.0000 24081.3432 -113437.1919 296.3702 -137518.5350 -113374.7089 298.8357 -165.6696 -137.2820 399819.8888 3.0811 2.9576 PRESSURE: 578800 5.31686 -101.088 -145.123 -84.2111 103.69 -121.808 -161.833 -114.661 -434.521 GPRESSURE: 578800 24.6552 -16.6357 -104.28 -183.024 145.777 -130.839 -204.656 -46.4379 -395.098 PRESSAVG: 578800 12.8071 19.0566 -11.5741 -7.26664 46.1153 -18.9699 25.4271 12.2787 -18.8998 GPRESSAVG: 578800 13.5647 18.8695 -11.7959 -7.87155 46.5394 -20.3528 26.4507 12.5118 -19.8447 TIMING: 578800 CPU: 18795.1, 0.0324752/step Wall: 18795.1, 0.0324752/step, 0.385192 hours remaining, 178.539062 MB of memory in use. ENERGY: 578800 223.2069 661.1511 714.6823 37.9180 -153028.2707 13694.5892 43.8486 0.0000 24387.2987 -113265.5760 300.1357 -137652.8746 -113213.5279 298.5910 -108.5047 -74.8884 399757.3801 13.3409 13.4198 PRESSURE: 579200 282.596 -185.851 -0.956225 -224.217 -144.275 -261.709 41.416 -177.196 -64.037 GPRESSURE: 579200 347.233 -112.678 32.8989 -247.631 -118.606 -146.7 -21.7041 -195.501 -46.8092 PRESSAVG: 579200 -16.777 -19.6595 -12.2307 -6.90942 20.1589 -27.6603 -8.97477 -13.6459 5.5883 GPRESSAVG: 579200 -17.5525 -19.1387 -12.2947 -6.98776 20.4043 -26.9469 -9.36205 -13.6581 6.45783 TIMING: 579200 CPU: 18808, 0.0324689/step Wall: 18808, 0.0324689/step, 0.38151 hours remaining, 178.539062 MB of memory in use. ENERGY: 579200 236.9286 701.9914 726.4428 36.0592 -153361.7832 13975.4570 50.0186 0.0000 24126.4909 -113508.3947 296.9259 -137634.8857 -113449.1962 298.6058 24.7610 60.6060 399703.2254 2.9901 3.1032 PRESSURE: 579600 -198.397 -234.362 -98.6939 -246.886 139.839 -156.19 -93.1639 -107.439 -131.332 GPRESSURE: 579600 -157.391 -146.532 -50.5159 -200.81 129.409 -163.222 -22.1798 -123.457 -64.4256 PRESSAVG: 579600 16.3985 2.80059 -22.2628 12.1723 13.5505 -13.1988 16.2497 7.49138 -1.13484 GPRESSAVG: 579600 17.042 3.6195 -21.2619 12.2431 13.1205 -14.9217 15.2156 8.79328 -0.820797 TIMING: 579600 CPU: 18821, 0.0324698/step Wall: 18821, 0.0324698/step, 0.377912 hours remaining, 178.539062 MB of memory in use. ENERGY: 579600 234.6511 669.1173 716.0375 40.9812 -153268.7133 13815.4341 47.0944 0.0000 24475.9519 -113269.4459 301.2267 -137745.3978 -113211.6547 298.0737 -63.2967 -30.8026 398131.7245 9.6047 9.7806 LDB: ============= START OF LOAD BALANCING ============== 18854 LDB: ============== END OF LOAD BALANCING =============== 18854 LDB: =============== DONE WITH MIGRATION ================ 18854 LDB: ============= START OF LOAD BALANCING ============== 18855.6 LDB: ============== END OF LOAD BALANCING =============== 18855.6 LDB: =============== DONE WITH MIGRATION ================ 18855.6 PRESSURE: 580000 -29.3483 59.8184 44.67 57.8069 127.057 50.7405 55.0071 2.30451 -180.246 GPRESSURE: 580000 40.0253 75.2393 58.882 182.426 144.563 99.0669 52.2873 -42.3528 -166.73 PRESSAVG: 580000 -49.0421 20.5138 17.2729 -36.8714 25.9024 -15.972 32.7144 -9.39265 32.7552 GPRESSAVG: 580000 -49.6148 20.1518 16.9057 -36.4658 25.8892 -14.9137 34.2031 -9.56493 33.5712 TIMING: 580000 CPU: 18834, 0.0324819/step Wall: 18834, 0.0324819/step, 0.374444 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580000 232.2829 696.9363 723.7665 39.9194 -152769.2990 13617.0446 41.8062 0.0000 24253.3977 -113164.1452 298.4877 -137417.5429 -113111.5698 299.0754 -27.5122 5.9529 398655.9080 3.2052 3.2818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 580000 WRITING COORDINATES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 580400 -42.0634 -129.781 132.834 -113.296 -125.604 85.8029 146.637 59.2535 77.5279 GPRESSURE: 580400 -20.8622 -127.126 157.911 -70.1482 -67.8006 197.359 121.456 44.8313 116.37 PRESSAVG: 580400 -5.83085 -13.6251 -11.9593 -29.6567 22.4225 -19.4394 10.6996 4.53181 -6.66429 GPRESSAVG: 580400 -5.16748 -13.4598 -12.6934 -31.145 23.2049 -19.2398 10.3847 4.29643 -7.68744 TIMING: 580400 CPU: 18847.1, 0.0326696/step Wall: 18847.1, 0.0326696/step, 0.372978 hours remaining, 178.539062 MB of memory in use. ENERGY: 580400 236.8139 672.2682 704.5223 43.9440 -152956.3058 13680.3098 34.6376 0.0000 24491.9212 -113091.8888 301.4233 -137583.8100 -113031.5365 299.6346 -30.0465 9.2357 398492.9459 3.3091 3.4500 PRESSURE: 580800 -11.796 -27.5885 176.738 50.2703 -26.2267 60.8621 146.052 -18.9518 165.355 GPRESSURE: 580800 72.0558 -74.491 136.174 42.007 -13.4322 -50.4448 67.2623 26.2653 183.956 PRESSAVG: 580800 2.36488 -60.605 -8.88428 -29.5089 28.9529 -32.1097 -11.6135 -12.2912 -43.2842 GPRESSAVG: 580800 2.93202 -60.098 -9.18291 -28.6237 28.2791 -30.5509 -12.0766 -14.3287 -43.493 TIMING: 580800 CPU: 18860.1, 0.0324663/step Wall: 18860.1, 0.0324663/step, 0.36705 hours remaining, 178.539062 MB of memory in use. ENERGY: 580800 241.9872 644.5780 707.3840 39.6411 -152900.2380 13742.9223 42.1337 0.0000 24269.6812 -113211.9105 298.6881 -137481.5917 -113154.6010 298.8862 42.4442 80.8598 398304.1660 -3.9888 -4.0940 PRESSURE: 581200 220.764 4.60604 -236.056 4.08135 344.056 21.8375 -222.993 -49.945 -125.496 GPRESSURE: 581200 284.021 110.13 -268.512 -77.6924 338.937 -34.2313 -195.485 -35.2972 -82.497 PRESSAVG: 581200 26.8243 7.88089 14.7156 4.07078 -29.0788 88.5965 40.0179 66.8037 15.3218 GPRESSAVG: 581200 27.2187 8.30377 14.7047 4.7736 -29.2299 86.7674 40.5514 68.4999 15.1068 TIMING: 581200 CPU: 18873.1, 0.0324784/step Wall: 18873.1, 0.0324784/step, 0.363578 hours remaining, 178.539062 MB of memory in use. ENERGY: 581200 227.2414 696.8670 712.3915 43.1027 -153201.3194 14063.5658 41.6723 0.0000 24332.5168 -113083.9618 299.4615 -137416.4786 -113026.6492 298.9298 146.4415 180.1539 399026.0608 4.3558 4.3652 PRESSURE: 581600 -116.937 70.5281 -5.60477 112.87 61.2642 114.052 11.9502 131.793 -293.606 GPRESSURE: 581600 -76.3376 122.029 62.8776 111.769 100.633 134.541 -35.0855 101.236 -266.258 PRESSAVG: 581600 -5.75523 26.9737 38.9823 42.2511 12.9576 -40.1587 40.8319 -21.2495 -11.036 GPRESSAVG: 581600 -6.13024 26.4092 37.8769 42.4745 12.6978 -38.6684 39.6295 -21.7851 -10.2727 TIMING: 581600 CPU: 18886.1, 0.0324708/step Wall: 18886.1, 0.0324708/step, 0.359884 hours remaining, 178.539062 MB of memory in use. ENERGY: 581600 233.9552 644.8852 725.9782 42.9125 -152695.0144 13546.6319 44.7756 0.0000 24372.4125 -113083.4634 299.9525 -137455.8759 -113022.7025 299.9252 -116.4264 -80.6543 398966.2635 -1.2779 -1.2350 LDB: ============= START OF LOAD BALANCING ============== 18919 LDB: ============== END OF LOAD BALANCING =============== 18919 LDB: =============== DONE WITH MIGRATION ================ 18919 LDB: ============= START OF LOAD BALANCING ============== 18920.6 LDB: ============== END OF LOAD BALANCING =============== 18920.6 LDB: =============== DONE WITH MIGRATION ================ 18920.6 PRESSURE: 582000 -380.748 130.031 -98.9067 156.204 -71.7283 101.25 -58.765 112.233 35.6073 GPRESSURE: 582000 -320.818 136.558 -92.1906 138.885 -89.3153 72.3202 -22.3724 153.467 103.084 PRESSAVG: 582000 30.1205 -15.5897 -15.8699 -1.61028 -29.1585 -35.4823 -19.7121 -44.7749 16.2071 GPRESSAVG: 582000 30.2318 -16.6741 -15.6979 -2.06065 -29.1327 -35.5562 -18.8027 -44.723 16.0698 TIMING: 582000 CPU: 18899.1, 0.0324773/step Wall: 18899.1, 0.0324773/step, 0.356348 hours remaining, 178.539062 MB of memory in use. ENERGY: 582000 231.8490 672.8069 720.7083 45.2014 -152875.4367 13624.4383 47.9837 0.0000 24543.0595 -112989.3896 302.0526 -137532.4490 -112924.5611 300.0319 -138.9564 -102.3495 400004.8801 5.7230 5.7230 PRESSURE: 582400 207.154 88.7986 -111.785 114.039 139.154 -73.8216 -135.685 -47.2509 -99.5001 GPRESSURE: 582400 301.803 109.749 -203.378 181.295 144.878 -94.5062 -65.7009 -8.79059 -92.588 PRESSAVG: 582400 -3.66389 1.12869 16.6954 21.5341 48.3735 -29.6408 17.1465 0.224365 -50.8137 GPRESSAVG: 582400 -3.04513 2.51936 16.582 20.1925 48.1431 -31.3839 18.2278 -0.299373 -51.0975 TIMING: 582400 CPU: 18912, 0.0324767/step Wall: 18912, 0.0324767/step, 0.352734 hours remaining, 178.539062 MB of memory in use. ENERGY: 582400 223.6799 692.0713 698.3641 43.4705 -152745.4166 13685.9265 38.5848 0.0000 24391.3104 -112972.0091 300.1850 -137363.3195 -112916.7824 299.7694 82.2693 118.0310 399047.2916 -2.0347 -1.9999 PRESSURE: 582800 -148.412 8.31436 11.421 42.6732 -115.461 36.9882 6.7306 6.53169 40.9087 GPRESSURE: 582800 -96.764 79.1896 -36.7247 49.5799 -71.0896 25.9454 -15.4275 6.63984 59.3456 PRESSAVG: 582800 24.9358 42.1394 10.7316 24.2478 -2.36673 -5.18648 28.8962 31.1266 -33.8551 GPRESSAVG: 582800 24.8993 41.2974 11.5634 24.9802 -2.62691 -2.87398 27.9858 29.9645 -33.5898 TIMING: 582800 CPU: 18925, 0.0324576/step Wall: 18925, 0.0324576/step, 0.348919 hours remaining, 178.539062 MB of memory in use. ENERGY: 582800 221.7786 680.1409 714.0783 42.5089 -152602.9305 13672.5386 43.6225 0.0000 24269.1292 -112959.1333 298.6813 -137228.2625 -112898.5020 299.4506 -74.3213 -36.1693 399987.1461 -3.7620 -3.7725 PRESSURE: 583200 -196.436 -35.1546 19.0727 -32.5727 138.745 16.1971 39.9638 16.5167 -105.983 GPRESSURE: 583200 -165.582 -64.5384 11.0681 -7.91176 130.15 50.2332 13.1649 -14.0809 -29.8416 PRESSAVG: 583200 -24.7967 -17.5814 45.702 3.99065 60.89 -39.9712 80.0683 -21.7069 -20.4346 GPRESSAVG: 583200 -25.0787 -18.1288 46.4532 4.53493 60.7376 -40.6318 79.7668 -20.7312 -20.1312 TIMING: 583200 CPU: 18938, 0.0324582/step Wall: 18938, 0.0324582/step, 0.345319 hours remaining, 178.539062 MB of memory in use. ENERGY: 583200 224.9346 698.6008 704.0466 47.0768 -152821.2562 13656.1679 35.2511 0.0000 24456.5843 -112998.5939 300.9884 -137455.1783 -112946.7369 299.5270 -54.5580 -21.7578 398513.1582 5.2196 5.1759 PRESSURE: 583600 -259.268 17.8891 -209.414 6.62866 -143.131 111.836 -261.97 70.5709 -236.467 GPRESSURE: 583600 -161.485 96.736 -211.616 -6.59896 -158.913 52.7467 -309.072 37.6245 -228.239 PRESSAVG: 583600 -40.5915 -6.45339 -17.2391 -31.2637 -13.6243 -5.29492 -30.3278 -12.7827 54.6448 GPRESSAVG: 583600 -41.4711 -5.4155 -18.8344 -32.044 -13.2351 -6.18752 -28.8564 -12.4683 55.0305 TIMING: 583600 CPU: 18951, 0.0324572/step Wall: 18951, 0.0324572/step, 0.341703 hours remaining, 178.539062 MB of memory in use. ENERGY: 583600 225.3710 675.1568 698.8113 42.9226 -152540.6335 13502.9228 40.7853 0.0000 24401.4332 -112953.2304 300.3096 -137354.6636 -112895.1041 300.0637 -212.9555 -182.8790 400170.8656 0.1430 0.1081 LDB: ============= START OF LOAD BALANCING ============== 18983.9 LDB: ============== END OF LOAD BALANCING =============== 18983.9 LDB: =============== DONE WITH MIGRATION ================ 18983.9 LDB: ============= START OF LOAD BALANCING ============== 18985.5 LDB: ============== END OF LOAD BALANCING =============== 18985.5 LDB: =============== DONE WITH MIGRATION ================ 18985.5 PRESSURE: 584000 -290.145 101.06 -125.631 99.2667 -38.4315 18.1087 -202.177 -81.6545 -11.9376 GPRESSURE: 584000 -249.971 -1.95867 -40.5712 107.855 -51.7087 -56.9533 -314.359 -39.7398 65.3357 PRESSAVG: 584000 -68.547 -10.3741 12.1269 -10.2475 6.77458 -42.6833 12.9591 -3.45944 18.9701 GPRESSAVG: 584000 -68.4451 -9.36202 13.9993 -10.5619 6.80229 -41.7861 9.87317 -5.30922 18.8062 TIMING: 584000 CPU: 18964, 0.0324789/step Wall: 18964, 0.0324789/step, 0.338322 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 584000 215.5947 679.1987 726.7318 36.4156 -152482.7898 13428.7636 39.6049 0.0000 24392.1776 -112964.3028 300.1957 -137356.4805 -112909.1253 299.2778 -113.5047 -78.7815 398078.2185 -14.2674 -14.2789 PRESSURE: 584400 -210.063 -12.7294 11.1224 -54.6543 -72.1691 -205.826 -31.7162 -148.098 -319.436 GPRESSURE: 584400 -203.544 -55.7062 49.1955 -13.611 65.1014 -148.549 -44.182 -75.5049 -347.715 PRESSAVG: 584400 12.4988 60.4666 70.9931 52.3772 -9.54231 -44.6099 19.9757 -66.9179 2.024 GPRESSAVG: 584400 12.9251 58.8839 70.7745 52.7132 -9.59091 -44.963 21.5754 -64.9953 1.43461 TIMING: 584400 CPU: 18977, 0.032464/step Wall: 18977, 0.032464/step, 0.33456 hours remaining, 178.539062 MB of memory in use. ENERGY: 584400 250.7859 627.7907 732.3589 45.1610 -152600.9408 13431.1663 35.0556 0.0000 24392.3228 -113086.2997 300.1975 -137478.6225 -113030.6946 300.1785 -200.5559 -162.0525 398471.7165 1.6602 1.5896 PRESSURE: 584800 -267.056 -116.353 107.766 -69.6623 202.43 -124.658 78.0725 -195.406 -51.316 GPRESSURE: 584800 -216.844 -33.5645 90.019 -47.0157 196.404 -81.1761 91.0651 -255.772 23.1325 PRESSAVG: 584800 -30.6677 3.67571 28.1326 -44.1676 33.3591 -49.7242 23.2148 -27.9361 0.993414 GPRESSAVG: 584800 -30.8939 4.16423 27.343 -43.8724 32.0359 -49.7515 23.652 -30.5928 2.49273 TIMING: 584800 CPU: 18990, 0.0324724/step Wall: 18990, 0.0324724/step, 0.331038 hours remaining, 178.539062 MB of memory in use. ENERGY: 584800 226.6648 646.8935 712.0214 48.4206 -152833.6888 13662.3012 39.6686 0.0000 24268.8868 -113228.8320 298.6784 -137497.7187 -113172.0945 298.7656 -38.6471 0.8975 398386.5043 1.2283 1.2116 PRESSURE: 585200 -112.295 -123.28 8.60067 -153.245 -70.6972 -112.179 -12.706 -133.527 -79.6904 GPRESSURE: 585200 -24.3101 -169.466 11.2278 -121.575 -70.4129 -146.943 6.5781 -182.509 -63.8924 PRESSAVG: 585200 21.9817 26.7776 7.17802 46.2513 -15.6961 -40.2578 42.541 -45.1691 5.90254 GPRESSAVG: 585200 22.0849 26.1277 7.98514 45.5299 -14.415 -41.0687 41.6624 -43.1658 4.39788 TIMING: 585200 CPU: 19003, 0.0324772/step Wall: 19003, 0.0324772/step, 0.327478 hours remaining, 178.539062 MB of memory in use. ENERGY: 585200 232.8891 646.7467 719.9878 35.9892 -152848.1834 13598.3140 40.3703 0.0000 24365.8531 -113208.0333 299.8717 -137573.8864 -113155.0666 298.8638 -87.5610 -52.8718 398245.5016 4.0627 4.0226 PRESSURE: 585600 355.027 67.3412 89.98 55.5853 -40.6975 42.1271 112.843 61.2614 188.214 GPRESSURE: 585600 410.6 161.436 15.3065 -13.0221 46.1612 -11.8633 215.652 30.9969 146.312 PRESSAVG: 585600 29.8136 -26.1258 0.585911 -36.8436 8.89344 11.6294 1.94919 -0.780248 -18.8629 GPRESSAVG: 585600 29.4238 -25.9974 0.238224 -36.4254 9.25949 12.1306 2.98422 -1.14797 -18.8317 TIMING: 585600 CPU: 19015.9, 0.0324552/step Wall: 19015.9, 0.0324552/step, 0.32365 hours remaining, 178.539062 MB of memory in use. ENERGY: 585600 220.5938 668.0561 728.9240 35.5701 -152920.5964 13924.8168 36.8676 0.0000 24199.5869 -113106.1812 297.8255 -137305.7681 -113044.2116 300.0398 167.5147 201.0242 398892.5354 6.6147 6.6172 LDB: ============= START OF LOAD BALANCING ============== 19048.8 LDB: ============== END OF LOAD BALANCING =============== 19048.8 LDB: =============== DONE WITH MIGRATION ================ 19048.8 LDB: ============= START OF LOAD BALANCING ============== 19050.5 LDB: ============== END OF LOAD BALANCING =============== 19050.5 LDB: =============== DONE WITH MIGRATION ================ 19050.5 PRESSURE: 586000 -171.237 7.15457 67.7826 60.9381 13.9245 141.06 66.729 152.992 -45.2925 GPRESSURE: 586000 -145.283 -46.5614 7.47961 49.4193 63.9995 141.321 57.5682 189.372 1.14031 PRESSAVG: 586000 -24.4955 5.41894 50.2039 -8.64735 2.91078 -15.6045 49.1595 -1.57885 7.646 GPRESSAVG: 586000 -24.1727 5.423 50.8317 -8.01371 1.78013 -16.2887 47.6325 -0.741778 8.57291 TIMING: 586000 CPU: 19028.9, 0.032457/step Wall: 19028.9, 0.032457/step, 0.320062 hours remaining, 178.539062 MB of memory in use. ENERGY: 586000 222.8329 660.1777 724.7472 40.8759 -152683.0889 13578.1962 37.3087 0.0000 24294.5153 -113124.4349 298.9938 -137418.9502 -113067.0667 299.4957 -67.5351 -26.7143 398875.4297 -4.6462 -4.6066 PRESSURE: 586400 -235.531 7.40795 2.43789 -68.0682 -51.0286 196.444 -77.6325 220.961 402.313 GPRESSURE: 586400 -139.522 -4.19585 83.3574 -17.076 -71.2858 222.702 -109.344 233.877 417.887 PRESSAVG: 586400 9.08783 22.0524 19.1908 3.58657 0.299147 25.4233 29.5636 34.251 -8.25548 GPRESSAVG: 586400 8.93972 22.5556 18.7526 2.27008 0.916404 27.2095 30.8212 32.6249 -8.90074 TIMING: 586400 CPU: 19041.9, 0.0324411/step Wall: 19041.9, 0.0324411/step, 0.316301 hours remaining, 178.539062 MB of memory in use. ENERGY: 586400 237.2238 672.1145 727.5480 36.7775 -153036.0406 13745.5804 37.4725 0.0000 24486.2454 -113093.0786 301.3534 -137579.3240 -113040.9001 299.6791 38.5847 69.0264 398307.7676 0.3772 0.3185 PRESSURE: 586800 -256.211 -2.4313 150.251 23.764 -180.398 -71.6677 202.985 11.2624 3.29762 GPRESSURE: 586800 -259.997 -51.0095 112.006 39.1069 -121.791 -83.291 167.345 -5.72569 37.7077 PRESSAVG: 586800 -1.20624 -13.7464 4.56792 -35.6042 0.633725 -33.8619 -8.55978 -6.99524 35.3649 GPRESSAVG: 586800 -0.659121 -13.163 4.7189 -35.5366 0.250739 -35.2124 -8.49146 -5.99141 35.2533 TIMING: 586800 CPU: 19054.9, 0.032456/step Wall: 19054.9, 0.032456/step, 0.31284 hours remaining, 178.539062 MB of memory in use. ENERGY: 586800 248.6942 700.1405 727.7306 39.3708 -152768.3658 13681.5758 38.7986 0.0000 24362.1242 -112969.9311 299.8258 -137332.0553 -112906.8365 300.4015 -144.4371 -114.6934 399897.0781 11.5974 11.6150 PRESSURE: 587200 11.9139 39.3812 17.7797 93.952 -8.90694 221.116 1.21874 236.174 -158.882 GPRESSURE: 587200 4.80649 -7.64838 45.9899 128.123 78.4681 179.432 -52.6132 326.103 -106.536 PRESSAVG: 587200 7.30284 -23.3127 -2.20465 -21.8283 2.99588 -9.40875 37.9625 41.7664 -24.9704 GPRESSAVG: 587200 6.99262 -23.3539 -2.61489 -20.8958 3.25607 -9.92985 37.5226 43.1882 -24.5852 TIMING: 587200 CPU: 19067.9, 0.0324579/step Wall: 19067.9, 0.0324579/step, 0.309251 hours remaining, 178.539062 MB of memory in use. ENERGY: 587200 233.3939 680.9698 726.6875 39.4059 -152930.8614 13667.0972 44.7843 0.0000 24468.8476 -113069.6753 301.1393 -137538.5229 -113011.9608 299.2250 -51.9584 -7.7537 398859.5728 -4.8906 -4.7788 PRESSURE: 587600 -338.707 -16.9128 -86.7006 1.39051 -339.137 -123.375 -38.0995 -144.716 -338.06 GPRESSURE: 587600 -271.689 -54.5559 -182.664 -84.5303 -331.505 -182.712 -8.59084 -35.2296 -299.986 PRESSAVG: 587600 47.3204 -3.19428 27.5084 -29.1123 -56.7512 -65.4886 0.203813 -64.6908 14.7225 GPRESSAVG: 587600 47.3356 -3.07591 27.676 -30.3622 -57.0586 -64.7867 0.124928 -65.3918 14.3594 TIMING: 587600 CPU: 19080.8, 0.0324569/step Wall: 19080.8, 0.0324569/step, 0.305636 hours remaining, 178.539062 MB of memory in use. ENERGY: 587600 242.6308 689.4719 721.6193 39.7801 -152422.0031 13384.9408 43.4310 0.0000 24476.2640 -112823.8652 301.2306 -137300.1292 -112764.4182 300.4455 -338.6346 -301.0599 400621.9562 1.7639 1.5455 LDB: ============= START OF LOAD BALANCING ============== 19113.8 LDB: ============== END OF LOAD BALANCING =============== 19113.8 LDB: =============== DONE WITH MIGRATION ================ 19113.8 LDB: ============= START OF LOAD BALANCING ============== 19115.4 LDB: ============== END OF LOAD BALANCING =============== 19115.4 LDB: =============== DONE WITH MIGRATION ================ 19115.4 PRESSURE: 588000 -67.7113 -127.022 -3.32525 -93.1323 -308.798 60.8077 -29.558 -15.6001 -30.3906 GPRESSURE: 588000 -62.5167 -87.4939 -4.56529 -120.494 -218.082 91.6602 -78.425 -106.987 -10.4116 PRESSAVG: 588000 29.6117 4.70592 4.29443 -29.605 17.3568 11.7674 16.353 -15.8765 -4.67771 GPRESSAVG: 588000 29.6264 5.61394 4.96728 -29.1978 17.1219 11.9496 16.5219 -17.1389 -4.29693 TIMING: 588000 CPU: 19093.8, 0.0324626/step Wall: 19093.8, 0.0324626/step, 0.302082 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 588000 249.2530 710.7564 722.6618 42.3310 -152635.6441 13621.6827 40.3525 0.0000 24281.9644 -112966.6424 298.8393 -137248.6068 -112906.1630 300.8827 -135.6334 -97.0033 400266.8965 14.0969 14.1505 PRESSURE: 588400 124.741 77.9963 23.5267 82.6952 -105.696 88.5083 -68.7821 126.553 -42.8507 GPRESSURE: 588400 171.295 37.9572 99.9814 85.4299 -5.02263 126.865 -100.821 110.741 -87.3082 PRESSAVG: 588400 12.5242 -27.293 -4.91539 -44.2525 -82.5628 8.19072 -20.287 7.42158 58.7734 GPRESSAVG: 588400 11.9457 -28.5231 -6.20829 -42.9734 -81.2706 9.55786 -19.8234 6.64044 58.4016 TIMING: 588400 CPU: 19106.8, 0.0324573/step Wall: 19106.8, 0.0324573/step, 0.298427 hours remaining, 178.539062 MB of memory in use. ENERGY: 588400 235.0331 685.7036 715.3507 47.3141 -152712.6298 13663.8231 41.3434 0.0000 24312.9498 -113011.1120 299.2206 -137324.0618 -112952.4451 299.5266 -7.9352 26.3214 398699.9652 -3.7550 -3.6411 PRESSURE: 588800 -78.4147 79.7839 77.3345 42.3755 -74.6987 -59.7203 22.1888 2.66043 23.9732 GPRESSURE: 588800 -17.3411 39.2879 119.327 88.9997 -40.7954 12.0772 39.7521 28.0218 33.8751 PRESSAVG: 588800 -10.1633 -14.1246 38.6008 48.3004 48.8291 11.2683 31.4979 15.6978 -33.5661 GPRESSAVG: 588800 -9.83102 -13.61 38.3755 47.1694 48.1491 9.3377 32.5732 17.6639 -33.2568 TIMING: 588800 CPU: 19119.8, 0.0324793/step Wall: 19119.8, 0.0324793/step, 0.29502 hours remaining, 178.539062 MB of memory in use. ENERGY: 588800 231.5286 691.0719 726.0396 38.9671 -152791.8956 13626.7461 46.1978 0.0000 24348.6174 -113082.7270 299.6596 -137431.3444 -113022.4638 299.2940 -43.0467 -8.0871 399676.7688 1.6999 1.6871 PRESSURE: 589200 192.595 50.3173 -0.54934 88.294 -68.8355 8.97023 47.6144 15.5549 -339.155 GPRESSURE: 589200 232.761 69.5495 13.7987 -58.1185 -67.8979 55.6756 -0.838597 -157.036 -274.884 PRESSAVG: 589200 30.8368 -6.09807 30.3214 16.1563 -80.7148 10.4557 11.6814 -21.3388 3.80847 GPRESSAVG: 589200 31.19 -6.48185 31.5853 16.0839 -81.2046 11.4629 9.82832 -21.9505 3.84605 TIMING: 589200 CPU: 19132.8, 0.0324633/step Wall: 19132.8, 0.0324633/step, 0.291268 hours remaining, 178.539062 MB of memory in use. ENERGY: 589200 212.6185 708.2545 726.7998 40.7868 -152590.6235 13598.3851 46.0708 0.0000 24394.0672 -112863.6407 300.2190 -137257.7080 -112798.6500 300.2068 -71.7987 -36.6735 399146.2800 -15.3565 -15.3895 PRESSURE: 589600 56.5024 -106.474 86.2117 -102.686 -169.915 277.68 167.954 232.622 -82.3657 GPRESSURE: 589600 134.911 -184.32 -39.444 -58.3369 -200.621 199.746 248.123 239.186 -1.19522 PRESSAVG: 589600 40.9244 39.998 -20.0195 2.71655 -48.9476 28.4407 15.1262 -6.973 -4.34385 GPRESSAVG: 589600 40.6568 39.1845 -20.1882 2.71204 -48.9793 27.4133 16.1354 -5.93068 -4.85083 TIMING: 589600 CPU: 19145.8, 0.0324567/step Wall: 19145.8, 0.0324567/step, 0.287602 hours remaining, 178.539062 MB of memory in use. ENERGY: 589600 248.1293 701.2913 733.9169 47.1365 -152657.5880 13568.0032 42.8044 0.0000 24555.4972 -112760.8091 302.2057 -137316.3063 -112699.4931 300.6791 -65.2595 -22.3017 398277.4896 -4.1224 -4.3911 LDB: ============= START OF LOAD BALANCING ============== 19178.7 LDB: ============== END OF LOAD BALANCING =============== 19178.7 LDB: =============== DONE WITH MIGRATION ================ 19178.7 LDB: ============= START OF LOAD BALANCING ============== 19180.3 LDB: ============== END OF LOAD BALANCING =============== 19180.3 LDB: =============== DONE WITH MIGRATION ================ 19180.3 PRESSURE: 590000 -135.865 95.5392 82.3009 123.366 -118.973 -109.211 91.7734 -143.764 -17.0041 GPRESSURE: 590000 -91.7314 90.9382 143.849 106.314 -44.6808 -97.1722 77.9738 -119.682 -35.9144 PRESSAVG: 590000 24.3962 -8.31821 35.5333 30.1337 16.8654 18.5085 31.7774 -25.4745 -26.9303 GPRESSAVG: 590000 24.3017 -8.29426 36.2833 29.4241 16.9457 19.2488 31.0551 -26.0549 -26.806 TIMING: 590000 CPU: 19158.8, 0.032475/step Wall: 19158.8, 0.032475/step, 0.284156 hours remaining, 178.539062 MB of memory in use. ENERGY: 590000 244.1450 726.6202 722.2884 41.3757 -152616.9830 13657.6980 43.6346 0.0000 24488.4178 -112692.8033 301.3801 -137181.2211 -112633.1190 301.1793 -90.6140 -57.4422 400674.4647 4.7771 4.8138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 590000 WRITING COORDINATES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 590400 -121.879 -183.323 -206 -233.965 -138.477 -43.6762 -188.641 -21.3881 105.678 GPRESSURE: 590400 -98.7329 -118.162 -246.989 -176.95 -59.2282 -24.0777 -206.869 -6.63769 96.2697 PRESSAVG: 590400 60.4976 48.0248 2.05632 8.22467 7.46506 0.475428 34.2702 39.9336 -94.8726 GPRESSAVG: 590400 60.64 48.9546 2.87411 8.26864 7.59868 -0.0493171 33.1506 40.7627 -95.1238 TIMING: 590400 CPU: 19171.8, 0.0326305/step Wall: 19171.8, 0.0326305/step, 0.281891 hours remaining, 178.539062 MB of memory in use. ENERGY: 590400 241.5960 733.1279 715.6156 42.0590 -152975.3188 13738.0456 47.2507 0.0000 24547.6372 -112909.9868 302.1090 -137457.6240 -112852.7811 300.8457 -51.5592 -20.5638 399899.6281 -8.9700 -8.9617 PRESSURE: 590800 -74.381 -37.7132 42.0703 -90.1944 65.9238 108.903 100.106 162.918 -28.2664 GPRESSURE: 590800 -103.682 -17.4439 19.4713 -53.1677 79.3925 134.879 138.021 112.98 88.5558 PRESSAVG: 590800 -35.4629 -44.4207 -41.1405 -44.4954 38.5055 68.1382 -36.8701 47.36 -6.93301 GPRESSAVG: 590800 -35.1601 -44.6561 -42.32 -43.688 37.9097 69.1658 -34.6635 46.7244 -6.85536 TIMING: 590800 CPU: 19184.8, 0.032467/step Wall: 19184.8, 0.032467/step, 0.276871 hours remaining, 178.539062 MB of memory in use. ENERGY: 590800 241.0332 649.3160 723.6131 40.0691 -152781.0265 13581.1224 45.3179 0.0000 24444.5024 -113056.0522 300.8397 -137500.5547 -113001.4384 300.0836 -12.2412 21.4220 398388.5750 -1.2968 -1.3686 PRESSURE: 591200 -257.373 -87.9689 4.09202 -72.5632 124.533 -105.459 -29.2633 -67.3934 277.828 GPRESSURE: 591200 -217.389 -78.0784 -43.8064 -41.5749 141.392 -52.5042 -50.939 -116.072 330.028 PRESSAVG: 591200 -6.26677 -42.513 27.4283 -64.4834 -53.8375 -5.88304 29.3645 -0.492201 56.3033 GPRESSAVG: 591200 -7.29837 -42.0532 27.8308 -64.938 -52.7658 -5.95858 28.3056 -0.409437 56.5209 TIMING: 591200 CPU: 19197.8, 0.0324593/step Wall: 19197.8, 0.0324593/step, 0.273199 hours remaining, 178.539062 MB of memory in use. ENERGY: 591200 225.4946 735.8847 709.8864 45.3545 -152608.3397 13593.0328 39.2114 0.0000 24391.0589 -112868.4165 300.1819 -137259.4753 -112817.7772 300.4560 48.3293 84.6770 398115.0730 -1.2670 -1.1811 PRESSURE: 591600 -177.664 64.1778 33.3576 39.519 -342.029 68.536 21.264 28.2051 -106.349 GPRESSURE: 591600 -130.53 48.9571 -48.5281 28.1037 -360.416 80.0712 14.732 32.0288 -44.8727 PRESSAVG: 591600 -58.5086 30.528 -2.26874 20.2837 -10.2771 -46.2667 -17.8976 -32.0512 59.3379 GPRESSAVG: 591600 -58.2041 29.7917 -2.92759 21.0932 -10.0656 -45.7268 -16.9022 -31.6463 59.0141 TIMING: 591600 CPU: 19210.8, 0.0324589/step Wall: 19210.8, 0.0324589/step, 0.269589 hours remaining, 178.539062 MB of memory in use. ENERGY: 591600 232.0986 657.2853 713.8014 37.6702 -152596.0491 13528.4982 48.0412 0.0000 24425.3898 -112953.2644 300.6044 -137378.6542 -112893.2152 300.7570 -208.6804 -178.6063 399087.7931 -3.1493 -3.0852 LDB: ============= START OF LOAD BALANCING ============== 19243.7 LDB: ============== END OF LOAD BALANCING =============== 19243.7 LDB: =============== DONE WITH MIGRATION ================ 19243.7 LDB: ============= START OF LOAD BALANCING ============== 19245.3 LDB: ============== END OF LOAD BALANCING =============== 19245.3 LDB: =============== DONE WITH MIGRATION ================ 19245.3 PRESSURE: 592000 69.6779 52.9442 -137.453 62.0457 80.7837 58.0205 -118.735 71.7778 174.012 GPRESSURE: 592000 123.237 85.4471 -203.636 20.7907 119.898 32.4142 -23.1318 153.437 164.048 PRESSAVG: 592000 14.1254 -32.36 -12.5297 -21.627 0.547264 -32.7812 -5.52025 -21.1935 32.2886 GPRESSAVG: 592000 14.2505 -31.7886 -11.3807 -21.4246 0.0692642 -34.9723 -6.38691 -20.47 32.6892 TIMING: 592000 CPU: 19223.8, 0.0324683/step Wall: 19223.8, 0.0324683/step, 0.266059 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 592000 255.8903 710.0858 716.6009 30.9263 -152939.6221 13928.7874 42.5556 0.0000 24611.6795 -112643.0962 302.8971 -137254.7757 -112583.0804 300.8863 108.1577 135.7274 399454.1252 15.6538 15.6697 PRESSURE: 592400 -187.045 37.4496 244.088 -10.5925 7.68778 102.546 250.358 77.8374 -44.0722 GPRESSURE: 592400 -103.534 142.381 255.144 -3.78404 51.4607 133.927 227.29 48.0926 -51.0746 PRESSAVG: 592400 49.6814 -45.4897 -32.3457 -67.7813 14.352 30.4038 -58.9373 17.8698 -63.5692 GPRESSAVG: 592400 49.6434 -46.1616 -31.9659 -67.2388 14.8016 30.9141 -59.2946 17.1024 -63.6624 TIMING: 592400 CPU: 19236.7, 0.0324667/step Wall: 19236.7, 0.0324667/step, 0.262439 hours remaining, 178.539062 MB of memory in use. ENERGY: 592400 234.9003 651.8296 731.2374 37.4455 -152570.8156 13590.2853 35.0214 0.0000 24590.9464 -112699.1497 302.6420 -137290.0960 -112641.1753 302.0491 -74.4763 -34.3828 399543.9395 0.1547 0.2608 PRESSURE: 592800 -93.4183 -163.291 -131.023 -80.7607 -95.7392 102.49 -61.3511 184.021 60.7439 GPRESSURE: 592800 -87.5166 -186.808 -100.617 20.6555 -47.0352 100.329 -57.4947 172.109 115.286 PRESSAVG: 592800 -51.2148 -20.0506 44.5986 -16.2696 12.3655 75.1262 30.8429 36.6733 1.18265 GPRESSAVG: 592800 -51.8302 -19.3856 43.412 -15.4984 12.6954 75.4578 31.9627 36.9208 1.57024 TIMING: 592800 CPU: 19249.7, 0.0324589/step Wall: 19249.7, 0.0324589/step, 0.258769 hours remaining, 178.539062 MB of memory in use. ENERGY: 592800 226.7144 663.4773 711.1242 38.3110 -152599.8540 13646.7938 48.5058 0.0000 24667.1658 -112597.7618 303.5800 -137264.9276 -112535.6550 302.1796 -42.8045 -6.4220 399645.4987 -12.5556 -12.5215 PRESSURE: 593200 -148.365 -128.66 180.148 -163.705 -215.285 102.502 199.618 98.3893 -77.8376 GPRESSURE: 593200 -135.026 -141.218 129.083 -194.644 -117.231 98.13 215.175 112.428 -91.8134 PRESSAVG: 593200 -46.7566 -7.64408 90.6051 -17.337 19.4725 19.1628 82.5615 -11.4803 35.3009 GPRESSAVG: 593200 -46.8468 -8.27086 91.847 -18.6757 19.6075 19.6789 81.7112 -12.1386 35.2157 TIMING: 593200 CPU: 19262.7, 0.032453/step Wall: 19262.7, 0.032453/step, 0.255117 hours remaining, 178.539062 MB of memory in use. ENERGY: 593200 237.0943 670.0078 721.7696 29.6039 -152278.3860 13442.6304 45.9908 0.0000 24428.3764 -112702.9128 300.6412 -137131.2892 -112647.5945 301.5918 -147.1627 -114.6903 399675.0762 2.6723 2.6588 PRESSURE: 593600 -18.9939 -28.6847 -19.2548 -44.5644 -72.5391 124.091 -1.16149 169.132 246.223 GPRESSURE: 593600 34.8458 16.4728 -95.6206 -89.084 -72.9337 137.761 -0.95491 48.9684 287.44 PRESSAVG: 593600 12.579 4.85907 14.0718 8.51645 -63.7698 -50.59 2.20508 -37.0646 39.8227 GPRESSAVG: 593600 13.0431 4.80984 14.3311 8.00449 -64.1102 -50.4274 3.30171 -37.3282 39.7675 TIMING: 593600 CPU: 19275.7, 0.0324669/step Wall: 19275.7, 0.0324669/step, 0.251618 hours remaining, 178.539062 MB of memory in use. ENERGY: 593600 230.6302 613.4543 710.1799 45.8898 -152628.7084 13630.6266 42.5749 0.0000 24473.8722 -112881.4805 301.2011 -137355.3527 -112818.6662 300.1530 51.5632 83.1173 398717.5037 -3.7894 -3.7665 LDB: ============= START OF LOAD BALANCING ============== 19308.6 LDB: ============== END OF LOAD BALANCING =============== 19308.6 LDB: =============== DONE WITH MIGRATION ================ 19308.6 LDB: ============= START OF LOAD BALANCING ============== 19310.2 LDB: ============== END OF LOAD BALANCING =============== 19310.2 LDB: =============== DONE WITH MIGRATION ================ 19310.2 PRESSURE: 594000 299.019 68.33 -77.684 64.0724 -46.5179 -197.794 -60.8295 -203.501 4.2141 GPRESSURE: 594000 297.276 158.518 -142.646 49.8858 20.0096 -208.452 9.53138 -240.221 42.0398 PRESSAVG: 594000 -23.7509 -1.44643 -41.0365 1.17952 25.6827 18.128 -20.1048 -1.29136 31.9503 GPRESSAVG: 594000 -23.5352 -1.09594 -41.7948 0.653866 26.1438 18.5731 -20.3758 -1.01769 31.2473 TIMING: 594000 CPU: 19288.7, 0.0324769/step Wall: 19288.7, 0.0324769/step, 0.248087 hours remaining, 178.539062 MB of memory in use. ENERGY: 594000 214.4138 662.9097 712.2193 42.4065 -152554.9698 13720.7633 44.6378 0.0000 24420.8428 -112736.7767 300.5485 -137157.6195 -112676.6511 300.7796 85.5719 119.7753 399557.3526 11.2940 11.2853 PRESSURE: 594400 53.9116 -81.9735 134.716 -60.2185 184.772 171.027 93.3672 122.508 -96.6075 GPRESSURE: 594400 113.416 -82.4027 133.263 -32.3088 200.523 235.363 99.0517 57.6428 -67.9407 PRESSAVG: 594400 1.75923 -27.2441 -49.2372 -50.3363 37.7492 -23.3022 -18.163 -12.6922 -11.8406 GPRESSAVG: 594400 2.26116 -27.141 -49.6771 -49.5655 37.2971 -24.2065 -18.8201 -11.7523 -11.6951 TIMING: 594400 CPU: 19301.7, 0.0324698/step Wall: 19301.7, 0.0324698/step, 0.244425 hours remaining, 178.539062 MB of memory in use. ENERGY: 594400 230.8475 704.0210 693.2206 39.1663 -152462.8669 13670.8099 46.6926 0.0000 24311.4770 -112766.6320 299.2025 -137078.1090 -112709.3599 300.5867 47.3586 81.9993 398251.8155 9.2226 9.2877 PRESSURE: 594800 257.261 -86.2381 70.7225 -63.9858 26.206 -161.523 40.8799 -129.008 196.984 GPRESSURE: 594800 268.509 -57.0169 67.8481 -81.8435 99.5974 -211.739 77.9778 -63.9292 215.214 PRESSAVG: 594800 4.09598 -59.8178 8.4118 -44.3592 26.962 -40.755 22.4884 -24.5675 -9.50993 GPRESSAVG: 594800 2.91184 -60.1145 8.72516 -44.111 27.2123 -40.8362 22.2621 -24.6529 -9.06905 TIMING: 594800 CPU: 19314.7, 0.032474/step Wall: 19314.7, 0.032474/step, 0.240849 hours remaining, 178.539062 MB of memory in use. ENERGY: 594800 206.0457 679.6341 716.8867 48.6297 -152643.5248 13786.5100 38.7508 0.0000 24327.8933 -112839.1746 299.4046 -137167.0679 -112776.1202 301.0882 160.1506 194.4400 398133.1616 7.1827 7.0184 PRESSURE: 595200 -83.9444 -148.755 -35.7391 -79.7953 -200.248 108.625 30.5699 172.535 -82.7926 GPRESSURE: 595200 -101.4 -60.5395 -30.1227 -45.6107 -147.852 149.088 -37.3632 173.734 -19.4751 PRESSAVG: 595200 38.7056 0.242279 3.11538 8.84144 -30.1647 -39.2533 -2.14175 -22.3372 1.66609 GPRESSAVG: 595200 38.9164 -0.117077 3.22006 9.24334 -30.9374 -38.8324 -1.42142 -22.759 2.29894 TIMING: 595200 CPU: 19327.6, 0.0324716/step Wall: 19327.6, 0.0324716/step, 0.237223 hours remaining, 178.539062 MB of memory in use. ENERGY: 595200 205.9802 676.0852 719.1866 38.0035 -152313.1490 13443.3828 43.3691 0.0000 24252.5543 -112934.5874 298.4774 -137187.1417 -112878.2772 300.9877 -122.3283 -89.5757 400236.7994 3.4023 3.4260 PRESSURE: 595600 -50.5123 -13.683 -21.5953 -32.1017 -122.939 135.584 11.6691 151.878 -0.436756 GPRESSURE: 595600 -33.7318 -22.0873 -58.5856 -85.5769 -109.872 64.1889 -30.7386 73.1024 68.7432 PRESSAVG: 595600 35.9504 24.7215 1.47774 29.5778 14.0204 23.5674 4.82439 25.1639 -10.3854 GPRESSAVG: 595600 36.437 25.4965 1.70058 29.645 13.7726 24.8273 4.86059 25.7419 -10.6825 TIMING: 595600 CPU: 19340.6, 0.0324689/step Wall: 19340.6, 0.0324689/step, 0.233596 hours remaining, 178.539062 MB of memory in use. ENERGY: 595600 233.5412 661.1377 713.2840 50.9836 -152718.0609 13608.5379 44.3457 0.0000 24367.6708 -113038.5599 299.8941 -137406.2307 -112972.9086 300.4124 -57.9628 -24.9535 399471.7355 13.1951 13.1757 LDB: ============= START OF LOAD BALANCING ============== 19373.5 LDB: ============== END OF LOAD BALANCING =============== 19373.5 LDB: =============== DONE WITH MIGRATION ================ 19373.5 LDB: ============= START OF LOAD BALANCING ============== 19375.2 LDB: ============== END OF LOAD BALANCING =============== 19375.2 LDB: =============== DONE WITH MIGRATION ================ 19375.2 PRESSURE: 596000 -128.172 -0.224989 94.3232 0.402552 -4.22128 63.12 98.6189 88.2767 23.216 GPRESSURE: 596000 -73.0087 -36.6958 166.294 0.858055 -6.48158 -42.5574 -14.1982 131.731 64.4254 PRESSAVG: 596000 1.87101 27.7118 -28.5141 41.0887 18.9643 -43.0475 10.7343 -39.6642 -25.6366 GPRESSAVG: 596000 1.36423 27.8259 -29.1631 39.4707 19.2166 -44.1122 10.0289 -40.0594 -25.4627 TIMING: 596000 CPU: 19353.6, 0.0324743/step Wall: 19353.6, 0.0324743/step, 0.230027 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 596000 238.4287 673.5399 716.3648 38.2329 -152547.3271 13587.6507 36.6717 0.0000 24324.4247 -112932.0137 299.3619 -137256.4384 -112873.8152 299.5595 -36.3924 -5.0216 398553.1924 -1.6004 -1.6273 PRESSURE: 596400 71.8822 33.0573 -110.326 -19.1126 -72.4347 -40.4076 -86.3603 -21.3436 210.702 GPRESSURE: 596400 128.503 8.20885 -83.1486 13.724 -8.97118 88.6152 -130.961 -107.42 188.096 PRESSAVG: 596400 -2.40934 23.2808 19.5932 -0.768519 39.2051 32.729 -20.5835 18.9891 -46.1754 GPRESSAVG: 596400 -2.2017 22.8115 20.7261 0.190715 39.7735 33.0637 -20.8766 18.9868 -47.1244 TIMING: 596400 CPU: 19366.6, 0.0324775/step Wall: 19366.6, 0.0324775/step, 0.22644 hours remaining, 178.539062 MB of memory in use. ENERGY: 596400 232.6318 662.4852 721.7710 44.5904 -152861.2247 13763.3806 43.2598 0.0000 24428.7267 -112964.3792 300.6455 -137393.1059 -112905.9158 299.8575 70.0498 102.5424 397886.4123 -3.1265 -3.1842 PRESSURE: 596800 -435.675 229.917 87.3914 235.263 321.329 -221.288 101.201 -252.456 -85.2061 GPRESSURE: 596800 -390.151 198.527 72.4924 227.459 352.688 -174.995 41.9869 -140.084 -73.6174 PRESSAVG: 596800 -51.2674 15.6782 44.8745 -5.63792 -7.08807 -2.60895 32.4404 6.63819 57.589 GPRESSAVG: 596800 -51.5349 16.2072 43.5696 -5.3045 -7.37373 -2.16084 32.9523 6.62211 58.3373 TIMING: 596800 CPU: 19379.6, 0.0324658/step Wall: 19379.6, 0.0324658/step, 0.222752 hours remaining, 178.539062 MB of memory in use. ENERGY: 596800 235.9050 654.9380 715.3058 38.5025 -152778.7151 13644.9131 35.9732 0.0000 24390.6843 -113062.4931 300.1773 -137453.1774 -113002.9645 299.5651 -66.5176 -37.0269 399005.5296 -0.2555 -0.1904 PRESSURE: 597200 97.9013 -13.4766 223.782 33.3915 99.3789 129.036 185.293 108.299 234.31 GPRESSURE: 597200 86.7875 -34.7117 277.402 -16.5908 172.751 186.011 173.748 58.7163 264.259 PRESSAVG: 597200 -31.1901 -0.17657 27.6442 21.5283 15.1008 -27.1981 51.4097 -41.332 1.09769 GPRESSAVG: 597200 -30.5612 -0.581234 27.717 21.236 15.2297 -28.2444 51.2405 -41.905 0.57393 TIMING: 597200 CPU: 19392.6, 0.032472/step Wall: 19392.6, 0.032472/step, 0.219186 hours remaining, 178.539062 MB of memory in use. ENERGY: 597200 229.1828 660.3994 723.7947 41.5767 -153205.2375 14043.5127 44.6749 0.0000 24357.5582 -113104.5380 299.7696 -137462.0963 -113039.1696 299.4231 143.8635 174.5989 398996.9500 -4.9972 -4.9192 PRESSURE: 597600 -325.314 19.5964 -50.5139 1.01527 89.3522 -95.6307 -60.9618 -61.5783 246.665 GPRESSURE: 597600 -246.197 55.5436 -76.6546 -7.22529 75.7205 -217.81 8.41201 -35.6106 284.419 PRESSAVG: 597600 -52.7013 14.95 -17.1814 -10.0212 68.5025 18.4112 -18.5211 7.09762 21.1431 GPRESSAVG: 597600 -52.4006 14.3702 -17.2088 -9.64764 67.8806 19.5227 -19.095 7.47563 21.2221 TIMING: 597600 CPU: 19405.6, 0.0324644/step Wall: 19405.6, 0.0324644/step, 0.215527 hours remaining, 178.539062 MB of memory in use. ENERGY: 597600 241.9747 682.2904 719.1539 42.3131 -152924.7188 13776.1977 39.9441 0.0000 24151.0409 -113271.8040 297.2280 -137422.8449 -113216.9096 299.2449 3.5675 37.9806 399887.8038 12.3148 12.2340 LDB: ============= START OF LOAD BALANCING ============== 19438.5 LDB: ============== END OF LOAD BALANCING =============== 19438.5 LDB: =============== DONE WITH MIGRATION ================ 19438.5 LDB: ============= START OF LOAD BALANCING ============== 19440.1 LDB: ============== END OF LOAD BALANCING =============== 19440.1 LDB: =============== DONE WITH MIGRATION ================ 19440.1 PRESSURE: 598000 -6.77271 101.888 -374.355 23.9959 149.426 -169.665 -430.997 -152.758 -172.909 GPRESSURE: 598000 35.2832 135.972 -272.645 -2.82433 199.319 -99.9995 -489.473 -212.239 -167.452 PRESSAVG: 598000 -17.2944 -39.9241 -22.1236 -43.8545 77.3207 -38.3201 -11.2891 -44.8862 -46.9824 GPRESSAVG: 598000 -16.8826 -39.2876 -22.1942 -44.2309 77.2006 -36.9631 -11.5519 -45.0294 -47.488 TIMING: 598000 CPU: 19418.6, 0.0324712/step Wall: 19418.6, 0.0324712/step, 0.211965 hours remaining, 178.539062 MB of memory in use. ENERGY: 598000 246.1204 675.6051 701.3761 38.9234 -153186.3714 13864.8057 40.9062 0.0000 24449.1228 -113169.5119 300.8965 -137618.6347 -113111.8030 298.9548 -10.0850 22.3833 398323.6880 4.3480 4.2767 PRESSURE: 598400 -141.783 -25.6843 -56.4933 -34.2289 162.866 9.78187 -87.2743 -43.3165 201.552 GPRESSURE: 598400 -57.6357 -114.141 -33.3715 24.6597 170.286 -7.1696 -116.447 -45.3533 218.061 PRESSAVG: 598400 -7.54315 -7.4081 6.45586 6.56404 -5.20249 -33.7819 33.418 -53.1989 9.38524 GPRESSAVG: 598400 -8.26474 -8.17526 5.90326 7.56292 -4.28198 -35.3673 34.7593 -53.2281 9.7368 TIMING: 598400 CPU: 19431.5, 0.0324579/step Wall: 19431.5, 0.0324579/step, 0.208272 hours remaining, 178.539062 MB of memory in use. ENERGY: 598400 227.2451 688.7617 715.3021 36.0887 -153374.6356 13866.2278 47.1952 0.0000 24384.2033 -113409.6118 300.0976 -137793.8151 -113361.4613 299.2398 74.2117 110.2373 397369.4588 -1.1201 -0.9366 PRESSURE: 598800 214.499 43.326 73.4238 -11.4658 199.925 -40.3371 117.254 -43.4671 -96.0607 GPRESSURE: 598800 266.84 -15.2603 43.1043 -1.82113 273.209 -33.021 230.855 -109.813 -110.538 PRESSAVG: 598800 -19.7661 -35.8775 -2.76419 -31.6113 23.5804 -23.0465 -13.8057 -11.2101 2.13704 GPRESSAVG: 598800 -19.6853 -35.6882 -2.4549 -31.5396 22.6121 -22.1328 -13.2983 -11.1616 2.84394 TIMING: 598800 CPU: 19444.5, 0.0324803/step Wall: 19444.5, 0.0324803/step, 0.204807 hours remaining, 178.539062 MB of memory in use. ENERGY: 598800 220.5790 682.2635 706.3444 32.0547 -153231.7522 13846.2856 37.7297 0.0000 24507.0426 -113199.4527 301.6094 -137706.4953 -113138.3741 299.3195 106.1212 143.1702 397051.5191 1.9838 1.9236 PRESSURE: 599200 -107.382 -93.8864 -215.568 -16.3505 -361.657 34.3089 -162.614 -44.1573 -174.701 GPRESSURE: 599200 -50.2526 -82.4078 -157.915 13.6863 -346.403 -37.486 -170.976 2.97943 -145.615 PRESSAVG: 599200 52.5249 -31.9851 -4.28074 -62.6675 18.6249 -33.2963 25.9241 -25.9727 -82.0686 GPRESSAVG: 599200 53.0873 -32.0357 -3.46157 -63.3216 18.7134 -34.3456 25.5945 -26.2 -82.73 TIMING: 599200 CPU: 19457.5, 0.0324722/step Wall: 19457.5, 0.0324722/step, 0.201147 hours remaining, 178.539062 MB of memory in use. ENERGY: 599200 235.1891 666.8286 727.1516 33.1992 -152501.8718 13451.8180 42.1144 0.0000 24198.8761 -113146.6949 297.8167 -137345.5709 -113089.0424 299.0662 -214.5800 -180.7569 400170.8026 -3.6396 -3.6431 PRESSURE: 599600 -179.817 -112.032 -47.3355 -28.3949 -154.958 87.4984 -32.0026 104.398 -110.549 GPRESSURE: 599600 -192.987 -96.2929 26.5718 -14.0778 -108.43 106.813 -93.8451 28.0323 -24.4442 PRESSAVG: 599600 21.1078 10.5034 -32.9851 54.8528 -28.2055 23.0801 -12.7025 8.17772 -10.5225 GPRESSAVG: 599600 21.0984 12.1274 -32.9634 53.4145 -28.2565 22.9443 -13.2952 8.79786 -10.8554 TIMING: 599600 CPU: 19470.5, 0.0324554/step Wall: 19470.5, 0.0324554/step, 0.197437 hours remaining, 178.539062 MB of memory in use. ENERGY: 599600 227.9552 670.6338 719.1758 39.7968 -152854.2180 13603.1230 46.8279 0.0000 24367.8605 -113178.8449 299.8964 -137546.7054 -113119.5624 299.1966 -148.4412 -108.6204 399390.7070 -5.8734 -6.0045 LDB: ============= START OF LOAD BALANCING ============== 19503.4 LDB: ============== END OF LOAD BALANCING =============== 19503.4 LDB: =============== DONE WITH MIGRATION ================ 19503.4 LDB: ============= START OF LOAD BALANCING ============== 19505.1 LDB: ============== END OF LOAD BALANCING =============== 19505.1 LDB: =============== DONE WITH MIGRATION ================ 19505.1 PRESSURE: 600000 -154.701 153.282 -208.469 223.744 -128.348 -36.1595 -135.157 -17.928 188.444 GPRESSURE: 600000 -154.083 138.979 -176.844 228.148 -60.4608 57.8475 -144.58 -49.5418 223.372 PRESSAVG: 600000 5.93382 -8.78696 -69.6068 40.416 -10.7735 -5.33736 -36.7737 19.5399 8.7652 GPRESSAVG: 600000 5.88587 -10.1227 -69.4551 40.7265 -11.1039 -5.3727 -36.9479 18.9362 8.9339 TIMING: 600000 CPU: 19483.5, 0.0324879/step Wall: 19483.5, 0.0324879/step, 0.194025 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600000 229.0246 669.5395 739.3113 36.6541 -152550.8382 13574.8679 44.6598 0.0000 24286.9160 -112969.8651 298.9002 -137256.7811 -112910.3661 299.6893 -31.5347 2.9428 399263.2127 1.3085 1.2386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 600400 66.2116 69.4938 15.9796 79.9071 101.067 -119.225 85.9667 -40.5444 -126.65 GPRESSURE: 600400 123.733 97.5301 50.395 143.605 112.759 -179.747 165.365 32.7408 -105.562 PRESSAVG: 600400 -34.7024 63.6512 13.1725 52.9161 -1.07403 -100.89 15.9075 -112.664 20.7386 GPRESSAVG: 600400 -34.4775 63.8765 12.946 53.261 -1.57366 -100.937 16.1131 -110.738 21.116 TIMING: 600400 CPU: 19496.6, 0.0327866/step Wall: 19496.6, 0.0327866/step, 0.192166 hours remaining, 178.539062 MB of memory in use. ENERGY: 600400 240.8855 683.3565 700.8619 41.2950 -152760.7830 13791.4351 43.0345 0.0000 24492.1166 -112767.7978 301.4257 -137259.9144 -112707.7427 300.5767 13.5429 43.6435 399239.1963 -5.0126 -4.9784 PRESSURE: 600800 -416.691 -35.9597 87.1405 -31.0813 -299.939 -25.4838 54.7919 -35.1872 -345.574 GPRESSURE: 600800 -418.184 -49.5712 -15.6391 9.97119 -254.211 16.2028 114.855 -74.6887 -288.957 PRESSAVG: 600800 -45.6464 -59.0972 33.1406 -29.6698 32.0244 53.0526 46.7515 33.5956 28.9581 GPRESSAVG: 600800 -46.431 -59.5674 32.4638 -29.9065 32.8652 52.9803 48.6629 33.2664 28.9912 TIMING: 600800 CPU: 19509.6, 0.0324385/step Wall: 19509.6, 0.0324385/step, 0.186521 hours remaining, 178.539062 MB of memory in use. ENERGY: 600800 230.3211 677.7653 721.5849 42.3711 -152480.9381 13243.6302 42.0777 0.0000 24611.5415 -112911.6464 302.8954 -137523.1879 -112859.2702 301.0061 -354.0680 -320.4505 398597.8661 5.1120 5.1418 PRESSURE: 601200 238.456 5.22892 -164.128 -7.11803 135.752 -139.599 -214.947 -83.8745 269.789 GPRESSURE: 601200 278.64 121.428 -133.245 -20.4752 144.937 -178.776 -208.162 -58.2089 332.386 PRESSAVG: 601200 -43.2004 6.71416 -4.96088 17.4126 62.8695 -9.02042 -60.3534 16.0627 -26.1283 GPRESSAVG: 601200 -42.519 6.48531 -4.47729 17.4224 63.0966 -8.73077 -61.5182 14.629 -26.9971 TIMING: 601200 CPU: 19522.6, 0.0324522/step Wall: 19522.6, 0.0324522/step, 0.182994 hours remaining, 178.539062 MB of memory in use. ENERGY: 601200 221.6491 675.5147 714.3526 37.5624 -152798.7263 13865.5430 40.4830 0.0000 24372.3250 -112871.2965 299.9514 -137243.6215 -112815.2013 300.6446 214.6654 251.9877 398367.0325 -2.1531 -2.1398 PRESSURE: 601600 -280.242 -67.7616 -142.949 -52.1502 -256.348 -267.734 -109.009 -348.229 -251.008 GPRESSURE: 601600 -237.684 -64.6747 -135.844 -59.0385 -289.233 -252.976 -27.581 -421.835 -158.043 PRESSAVG: 601600 -36.1956 14.3244 -55.4701 28.2454 22.3029 17.5405 -68.4773 -22.0815 23.1065 GPRESSAVG: 601600 -36.9931 15.7454 -54.717 28.5701 22.0292 18.5189 -68.8273 -22.8576 24.3231 TIMING: 601600 CPU: 19535.6, 0.032446/step Wall: 19535.6, 0.032446/step, 0.179354 hours remaining, 178.539062 MB of memory in use. ENERGY: 601600 239.8444 679.1053 714.4732 37.6578 -152525.0785 13468.4366 44.2448 0.0000 24327.5566 -113013.7599 299.4004 -137341.3165 -112956.9396 299.9560 -262.5326 -228.3200 400986.1237 3.0713 3.1197 LDB: ============= START OF LOAD BALANCING ============== 19568.5 LDB: ============== END OF LOAD BALANCING =============== 19568.5 LDB: =============== DONE WITH MIGRATION ================ 19568.5 LDB: ============= START OF LOAD BALANCING ============== 19570.1 LDB: ============== END OF LOAD BALANCING =============== 19570.1 LDB: =============== DONE WITH MIGRATION ================ 19570.1 PRESSURE: 602000 -103.284 -49.7667 -40.0676 -63.958 -14.0212 48.9059 -94.2419 33.6354 -285.646 GPRESSURE: 602000 -91.6754 28.3206 -36.3104 -168.31 30.5932 -3.13226 -142.934 -66.3377 -248.066 PRESSAVG: 602000 -41.6281 -23.2838 17.9841 -38.5144 86.4966 -62.251 -5.15526 -52.7999 -55.2218 GPRESSAVG: 602000 -40.9436 -22.9208 18.3099 -39.2287 86.1921 -62.6528 -5.07783 -53.0653 -55.847 TIMING: 602000 CPU: 19548.5, 0.0324355/step Wall: 19548.5, 0.0324355/step, 0.175692 hours remaining, 178.539062 MB of memory in use. ENERGY: 602000 214.9238 702.1189 726.3942 46.4003 -152542.0801 13463.5496 41.0681 0.0000 24393.8623 -112953.7629 300.2164 -137347.6252 -112898.7340 299.6523 -134.3169 -103.0493 398862.1024 -3.4511 -3.5328 PRESSURE: 602400 0.603758 20.0341 -28.8479 0.613449 149.015 -179.143 -31.1779 -138.614 175.229 GPRESSURE: 602400 3.1566 7.99308 -47.5031 62.4395 201.992 -114.75 57.4914 -103.761 228.582 PRESSAVG: 602400 -21.9959 -6.88953 3.84247 2.34101 32.8457 -35.5257 -59.8978 -36.5121 28.9191 GPRESSAVG: 602400 -22.472 -6.69871 3.70499 2.19617 33.2738 -35.5753 -59.6314 -36.7321 28.7042 TIMING: 602400 CPU: 19561.5, 0.0324607/step Wall: 19561.5, 0.0324607/step, 0.172222 hours remaining, 178.539062 MB of memory in use. ENERGY: 602400 228.7662 664.7879 716.7141 32.1951 -152741.8135 13750.2363 46.1567 0.0000 24254.2177 -113048.7394 298.4978 -137302.9570 -112989.1930 300.7738 108.2827 144.5769 397444.0731 13.2563 13.1687 PRESSURE: 602800 151.33 85.0854 -99.5088 97.8594 439.548 -214.601 -55.1774 -228.779 254.76 GPRESSURE: 602800 163.824 122.194 -113.55 73.1238 461.333 -120.338 -43.58 -202.066 300.295 PRESSAVG: 602800 -4.94978 -61.7139 -66.6471 -52.8905 -24.3526 -29.4745 -17.955 -5.24134 35.5039 GPRESSAVG: 602800 -4.87705 -62.7635 -67.0214 -52.7181 -23.9654 -30.6099 -18.342 -3.35728 35.346 TIMING: 602800 CPU: 19574.5, 0.0324761/step Wall: 19574.5, 0.0324761/step, 0.168695 hours remaining, 178.539062 MB of memory in use. ENERGY: 602800 234.6031 675.9128 718.2528 41.8114 -153159.8083 14039.1382 45.4027 0.0000 24179.5835 -113225.1038 297.5793 -137404.6873 -113171.0178 299.7600 281.8793 308.4838 398080.1486 2.0672 2.1679 PRESSURE: 603200 -148.397 1.26843 45.6685 24.8149 19.1596 286.674 82.7319 250.866 -47.7085 GPRESSURE: 603200 -162.339 18.8354 -22.8788 45.0068 93.116 233.677 87.0956 232.048 -20.8314 PRESSAVG: 603200 45.5379 11.126 -39.4185 31.0411 -43.9124 -33.2655 -44.3444 -47.7729 -5.46013 GPRESSAVG: 603200 45.5864 11.6876 -39.2975 30.8074 -44.3935 -31.5335 -43.3604 -49.2232 -5.57151 TIMING: 603200 CPU: 19587.5, 0.032471/step Wall: 19587.5, 0.032471/step, 0.165061 hours remaining, 178.539062 MB of memory in use. ENERGY: 603200 221.1429 664.9761 727.2885 44.1582 -153040.4088 13705.4239 42.4114 0.0000 24469.1717 -113165.8361 301.1433 -137635.0078 -113100.3074 299.6935 -58.9819 -30.0181 400371.5069 -1.2782 -1.4595 PRESSURE: 603600 342.767 124.104 17.7869 107.108 177.576 33.1993 46.0378 136.299 -94.3626 GPRESSURE: 603600 362.563 43.4365 75.8318 166.366 160.639 -3.15259 73.9596 173.182 6.45615 PRESSAVG: 603600 -60.0413 10.5933 34.2113 22.0534 62.0237 24.4728 19.4251 22.2541 12.409 GPRESSAVG: 603600 -59.3919 11.5893 34.0614 22.5455 61.7016 23.93 18.8634 22.1408 12.0141 TIMING: 603600 CPU: 19600.5, 0.0324736/step Wall: 19600.5, 0.0324736/step, 0.161466 hours remaining, 178.539062 MB of memory in use. ENERGY: 603600 240.5464 738.4281 694.5116 39.5761 -153343.0618 13857.8499 38.8672 0.0000 24463.6149 -113269.6677 301.0749 -137733.2825 -113210.4228 299.0986 141.9934 176.5527 397175.9110 4.7971 4.7746 LDB: ============= START OF LOAD BALANCING ============== 19633.4 LDB: ============== END OF LOAD BALANCING =============== 19633.4 LDB: =============== DONE WITH MIGRATION ================ 19633.4 LDB: ============= START OF LOAD BALANCING ============== 19635 LDB: ============== END OF LOAD BALANCING =============== 19635 LDB: =============== DONE WITH MIGRATION ================ 19635 PRESSURE: 604000 -92.2574 30.8123 39.0637 -34.1663 43.9599 -21.1436 -22.0818 36.1025 418.601 GPRESSURE: 604000 -19.8628 -20.5635 13.665 -21.4188 61.6332 -35.6302 -89.6722 57.2354 435.79 PRESSAVG: 604000 -23.5158 13.5916 50.2213 20.0796 100.76 -56.5726 42.122 -37.6751 -71.5789 GPRESSAVG: 604000 -22.8935 13.9357 50.2339 19.6332 100.468 -57.2062 41.656 -37.1446 -71.8631 TIMING: 604000 CPU: 19613.5, 0.0324656/step Wall: 19613.5, 0.0324656/step, 0.157819 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 604000 228.3504 706.9985 716.7713 44.5047 -153249.5447 13867.3964 48.0873 0.0000 24271.6570 -113365.7790 298.7125 -137637.4360 -113310.4104 298.7029 123.4346 159.1867 398864.0987 1.8885 1.9037 PRESSURE: 604400 -467.073 -8.26332 -31.0991 30.6122 -306.01 185.592 4.64075 162.984 -124.868 GPRESSURE: 604400 -398.485 20.6595 -12.1272 16.7188 -291.864 131.445 6.17675 176.308 -98.1254 PRESSAVG: 604400 -42.759 -25.0194 78.1209 -11.2366 7.75735 -17.7948 47.0709 23.006 34.1376 GPRESSAVG: 604400 -43.6935 -25.3921 77.3654 -10.3036 8.03781 -16.884 49.9278 22.1115 34.5889 TIMING: 604400 CPU: 19626.5, 0.0324582/step Wall: 19626.5, 0.0324582/step, 0.154176 hours remaining, 178.539062 MB of memory in use. ENERGY: 604400 231.7679 685.0386 704.7950 43.8093 -152785.9525 13482.8156 44.4323 0.0000 24219.8873 -113373.4065 298.0753 -137593.2938 -113313.0963 298.3700 -299.3170 -262.8250 399793.0219 -0.2880 -0.3556 PRESSURE: 604800 31.7371 -59.795 82.5336 -116.323 127.524 97.3145 76.6326 88.275 140.747 GPRESSURE: 604800 136.211 -135.388 24.9172 -61.5513 103.692 123.894 27.2829 102.492 174.66 PRESSAVG: 604800 -77.4349 -61.5324 26.8871 -42.6454 9.05805 28.3061 37.75 18.4766 0.759968 GPRESSAVG: 604800 -77.2377 -62.1726 27.1987 -41.7225 8.4987 27.1371 36.5482 19.6422 0.980982 TIMING: 604800 CPU: 19639.4, 0.0324749/step Wall: 19639.4, 0.0324749/step, 0.150647 hours remaining, 178.539062 MB of memory in use. ENERGY: 604800 236.1012 672.5075 719.0012 46.0526 -153456.5972 14107.7518 44.1998 0.0000 24337.8679 -113293.1152 299.5273 -137630.9832 -113236.8665 299.1101 100.0027 138.1878 398339.0903 -22.5390 -22.5860 PRESSURE: 605200 -497.774 53.1918 33.0114 104.07 -471.02 33.1235 10.492 57.9906 -182.205 GPRESSURE: 605200 -420.156 37.9014 -12.8951 168.938 -457.47 6.89563 69.4132 -11.1787 -163.878 PRESSAVG: 605200 -28.5548 -41.1172 -9.30016 -24.8576 43.3558 -8.48248 17.6436 27.2319 38.3933 GPRESSAVG: 605200 -28.1615 -40.9801 -9.42545 -26.212 43.2619 -8.78867 17.1301 27.2438 38.0958 TIMING: 605200 CPU: 19652.4, 0.032477/step Wall: 19652.4, 0.032477/step, 0.147049 hours remaining, 178.539062 MB of memory in use. ENERGY: 605200 232.5607 697.3153 725.7399 46.8659 -152880.5542 13231.6100 44.5321 0.0000 24265.8586 -113636.0718 298.6411 -137901.9304 -113580.7531 298.4774 -383.6664 -347.1681 398199.7912 17.7314 17.7321 PRESSURE: 605600 -84.6344 -50.1106 -124.952 18.9036 152.812 -285.416 -124.334 -277.85 91.2182 GPRESSURE: 605600 -76.4922 -52.4165 -68.7958 -63.3137 191.337 -222.96 -220.162 -261.434 126.742 PRESSAVG: 605600 -83.1631 9.86366 29.3787 37.4113 79.8808 35.9588 34.0526 17.2876 12.1065 GPRESSAVG: 605600 -84.3869 9.34645 30.4799 37.9066 80.6059 37.9337 32.8754 16.5711 12.9187 TIMING: 605600 CPU: 19665.4, 0.0324788/step Wall: 19665.4, 0.0324788/step, 0.143448 hours remaining, 178.539062 MB of memory in use. ENERGY: 605600 217.9900 688.9528 721.6671 38.3614 -153618.8851 13894.0807 48.7095 0.0000 24215.1948 -113793.9289 298.0176 -138009.1237 -113737.3508 297.4731 53.1318 80.5289 398463.8848 2.9414 3.0459 LDB: ============= START OF LOAD BALANCING ============== 19698.3 LDB: ============== END OF LOAD BALANCING =============== 19698.3 LDB: =============== DONE WITH MIGRATION ================ 19698.3 LDB: ============= START OF LOAD BALANCING ============== 19700 LDB: ============== END OF LOAD BALANCING =============== 19700 LDB: =============== DONE WITH MIGRATION ================ 19700 PRESSURE: 606000 -3.82135 -118.718 -11.0111 -75.4104 -2.49 -18.8922 -11.648 -43.3295 171.785 GPRESSURE: 606000 40.6504 -210.54 80.8805 -7.54508 50.7271 52.0916 -180.637 -118.554 183.034 PRESSAVG: 606000 8.70365 -13.1883 -47.4995 6.13341 -14.5758 11.1502 -27.6032 9.12665 47.9716 GPRESSAVG: 606000 9.31637 -12.3258 -47.9843 6.12412 -14.6188 9.90155 -26.6886 8.7525 47.6297 TIMING: 606000 CPU: 19678.4, 0.032459/step Wall: 19678.4, 0.032459/step, 0.139754 hours remaining, 178.539062 MB of memory in use. ENERGY: 606000 231.2776 676.5525 725.3330 46.7419 -153676.9192 13945.7912 45.3128 0.0000 24414.3773 -113591.5329 300.4689 -138005.9102 -113533.9136 297.2078 55.1579 91.4705 397705.3828 14.0331 14.1091 PRESSURE: 606400 161.952 -45.1785 -103.983 -65.6374 204.298 63.4691 -139.05 36.4805 -72.2774 GPRESSURE: 606400 131.973 -25.4015 -57.7802 -78.3928 246.602 103.749 -159.273 49.3202 18.3202 PRESSAVG: 606400 -14.5351 1.60546 4.93524 -10.6711 50.981 -3.67213 19.6487 -38.849 -18.6859 GPRESSAVG: 606400 -14.3156 0.537168 5.09199 -10.9353 50.5887 -4.54945 19.1371 -38.7405 -18.4595 TIMING: 606400 CPU: 19691.4, 0.0324426/step Wall: 19691.4, 0.0324426/step, 0.136079 hours remaining, 178.539062 MB of memory in use. ENERGY: 606400 209.8692 708.2607 724.3666 39.1827 -153337.9016 13996.1520 40.2457 0.0000 24093.1823 -113526.6424 296.5160 -137619.8247 -113469.1688 297.5859 97.9909 132.2986 398953.0024 5.9200 5.9379 PRESSURE: 606800 -112.745 50.6367 -46.1002 44.2368 -406.786 -26.1605 -36.3935 -52.7302 -111.655 GPRESSURE: 606800 -117.748 37.8598 -11.5189 12.468 -318.911 -84.7419 -46.1159 48.2567 -90.1617 PRESSAVG: 606800 9.61637 -1.37868 8.9711 -8.37604 25.4022 17.9807 7.85323 17.4927 -24.3556 GPRESSAVG: 606800 9.7257 -1.92522 9.34575 -8.64661 25.56 17.5663 8.24019 18.9481 -24.8995 TIMING: 606800 CPU: 19704.4, 0.0324522/step Wall: 19704.4, 0.0324522/step, 0.132513 hours remaining, 178.539062 MB of memory in use. ENERGY: 606800 226.5298 710.9661 715.8973 41.2452 -152671.7206 13421.1052 40.4216 0.0000 24073.6359 -113441.9196 296.2754 -137515.5555 -113384.3076 298.0286 -210.3952 -175.6069 398136.1302 3.5543 3.4621 PRESSURE: 607200 -107.021 103.2 -119.132 31.8301 201.563 219.023 -94.5666 207.05 177.145 GPRESSURE: 607200 -46.2818 51.1991 -128.573 132.286 284.304 234.328 -69.6063 151.837 142.957 PRESSAVG: 607200 -77.7934 30.4496 43.6461 42.2181 6.53014 79.7932 38.6261 62.3236 115.927 GPRESSAVG: 607200 -77.8285 30.9137 43.0345 42.5277 5.87932 80.0781 39.0568 61.0315 116.501 TIMING: 607200 CPU: 19717.4, 0.0324657/step Wall: 19717.4, 0.0324657/step, 0.128961 hours remaining, 178.539062 MB of memory in use. ENERGY: 607200 223.6889 670.5604 726.4104 52.0737 -152964.3788 13751.3484 43.8082 0.0000 24075.4510 -113421.0378 296.2977 -137496.4887 -113364.9913 297.7374 90.5620 126.9930 398435.1592 14.8878 14.8507 PRESSURE: 607600 -167.077 -15.5852 -101.745 -33.3445 -4.45296 -65.9157 -64.1516 -33.1259 -5.35447 GPRESSURE: 607600 -92.5245 -82.2807 -81.3979 -95.9371 32.7205 -88.6881 -104.89 -34.7377 -15.3525 PRESSAVG: 607600 -10.1807 59.5262 -19.4496 23.1311 -38.8511 -8.75078 -14.9837 -7.02747 2.63507 GPRESSAVG: 607600 -9.65236 60.6966 -18.7218 23.852 -38.5873 -9.4397 -14.8349 -6.35973 2.19852 TIMING: 607600 CPU: 19730.3, 0.0324561/step Wall: 19730.3, 0.0324561/step, 0.125317 hours remaining, 178.539062 MB of memory in use. ENERGY: 607600 223.2907 675.0009 708.5482 41.5213 -152880.3481 13688.7027 49.1632 0.0000 24097.2626 -113396.8585 296.5662 -137494.1211 -113341.7166 298.3906 -58.9615 -25.0522 399217.3308 -15.4656 -15.3470 LDB: ============= START OF LOAD BALANCING ============== 19763.3 LDB: ============== END OF LOAD BALANCING =============== 19763.3 LDB: =============== DONE WITH MIGRATION ================ 19763.3 LDB: ============= START OF LOAD BALANCING ============== 19764.9 LDB: ============== END OF LOAD BALANCING =============== 19764.9 LDB: =============== DONE WITH MIGRATION ================ 19764.9 PRESSURE: 608000 -121.823 109.542 -189.328 135.8 -103.228 40.5372 -193.505 48.346 -34.0801 GPRESSURE: 608000 -64.4372 110.378 -188.991 136.017 -32.1122 134.063 -216.844 -59.6261 -59.0629 PRESSAVG: 608000 2.44916 -18.1417 -49.0396 -23.4505 -37.3314 -35.1905 -53.1823 -26.5352 40.327 GPRESSAVG: 608000 2.16511 -17.5537 -49.1465 -24.7856 -37.4202 -34.8335 -53.0714 -26.7908 40.1286 TIMING: 608000 CPU: 19743.3, 0.0324724/step Wall: 19743.3, 0.0324724/step, 0.121772 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 608000 221.2228 668.8480 712.7495 43.5798 -153124.3014 13792.2968 46.8650 0.0000 24356.1081 -113282.6314 299.7518 -137638.7395 -113216.7825 298.9292 -86.3768 -51.8708 400900.1253 1.8149 1.6245 PRESSURE: 608400 51.46 311.599 -190.879 239.504 -63.4499 236.105 -155.173 233.532 -254.847 GPRESSURE: 608400 69.1034 264.458 -198.252 174.708 -31.9167 210.564 -222.837 211.361 -208.538 PRESSAVG: 608400 30.6789 6.70273 -66.0809 17.0452 -37.4454 12.017 -78.1267 -8.84101 14.044 GPRESSAVG: 608400 29.7861 5.39008 -66.9315 17.6243 -37.4997 12.0262 -79.0499 -8.5088 14.4661 TIMING: 608400 CPU: 19756.3, 0.0324405/step Wall: 19756.3, 0.0324405/step, 0.118047 hours remaining, 178.539062 MB of memory in use. ENERGY: 608400 255.8453 688.8610 708.2567 46.0700 -152812.3429 13611.6079 36.3041 0.0000 24255.0978 -113210.2999 298.5087 -137465.3977 -113155.6274 298.8523 -88.9458 -57.1171 398450.2081 2.4258 2.2508 PRESSURE: 608800 68.6517 -81.7182 88.9271 -32.6992 -488.829 140.399 96.9198 160.998 -458.551 GPRESSURE: 608800 149.736 -97.6822 110.478 -55.128 -500.241 124.641 145.364 221.502 -417.222 PRESSAVG: 608800 58.9116 9.5462 -71.5288 -2.19073 -53.1607 62.569 -49.4545 72.4556 -22.7427 GPRESSAVG: 608800 59.8426 8.73377 -72.9321 -0.507752 -53.1016 63.5426 -47.7874 72.0316 -23.5829 TIMING: 608800 CPU: 19769.3, 0.0324405/step Wall: 19769.3, 0.0324405/step, 0.114443 hours remaining, 178.539062 MB of memory in use. ENERGY: 608800 227.7676 657.1467 706.2845 35.8618 -152296.3479 13298.0672 45.9115 0.0000 24171.8678 -113153.4406 297.4843 -137325.3085 -113093.0520 298.8993 -292.9093 -255.9092 398604.0128 -5.6639 -5.6140 PRESSURE: 609200 -138.276 128.61 127.027 121.532 -99.979 -34.6269 126.368 -58.4099 -188.023 GPRESSURE: 609200 -67.5957 150.697 99.0482 215.037 -68.8171 -126.373 104.385 65.7426 -181.049 PRESSAVG: 609200 12.4527 -23.2779 15.4561 2.06513 5.35162 0.0823531 4.72108 -11.1952 22.6305 GPRESSAVG: 609200 12.0468 -23.4375 16.4185 1.90248 5.93487 -2.28649 3.33537 -10.1189 22.9029 TIMING: 609200 CPU: 19782.3, 0.0324477/step Wall: 19782.3, 0.0324477/step, 0.110863 hours remaining, 178.539062 MB of memory in use. ENERGY: 609200 235.2961 669.3496 716.3969 39.2450 -152811.9365 13532.3101 46.0218 0.0000 24307.9890 -113265.3281 299.1596 -137573.3170 -113208.3019 298.8334 -142.0929 -105.8206 397908.6740 13.4783 13.6282 PRESSURE: 609600 -261.329 -155.343 -204.832 -204.962 5.60708 169.553 -180.163 152.54 147.145 GPRESSURE: 609600 -170.526 -41.3248 -160.887 -196 -20.1431 203.775 -111.881 122.499 190.154 PRESSAVG: 609600 11.5458 21.3124 -44.3145 36.1443 -25.4911 25.0326 -46.668 5.22438 -12.2878 GPRESSAVG: 609600 11.1242 21.8111 -45.6862 36.0662 -25.61 25.926 -46.171 4.84781 -12.0286 TIMING: 609600 CPU: 19795.2, 0.0324516/step Wall: 19795.2, 0.0324516/step, 0.10727 hours remaining, 178.539062 MB of memory in use. ENERGY: 609600 238.9141 663.2645 719.6628 34.4241 -153092.3378 13745.4916 48.3727 0.0000 24260.4534 -113381.7546 298.5746 -137642.2080 -113325.4829 298.0337 -36.1923 -0.1716 398560.5168 -8.7444 -8.8381 LDB: ============= START OF LOAD BALANCING ============== 19828.2 LDB: ============== END OF LOAD BALANCING =============== 19828.2 LDB: =============== DONE WITH MIGRATION ================ 19828.2 LDB: ============= START OF LOAD BALANCING ============== 19829.8 LDB: ============== END OF LOAD BALANCING =============== 19829.8 LDB: =============== DONE WITH MIGRATION ================ 19829.8 PRESSURE: 610000 -199.187 -117.9 126.425 -114.641 74.5399 -51.8628 119.742 -100.926 -122.13 GPRESSURE: 610000 -201.318 -206.343 70.5575 -99.2196 127.007 -97.0892 147.047 -107.572 -54.7627 PRESSAVG: 610000 -7.92622 -18.7259 -9.49734 -30.6659 29.8543 4.6596 14.3003 23.0911 -13.5864 GPRESSAVG: 610000 -7.93751 -18.551 -10.1783 -31.575 29.8599 4.78181 14.9151 22.9156 -13.3171 TIMING: 610000 CPU: 19808.2, 0.0324737/step Wall: 19808.2, 0.0324737/step, 0.103735 hours remaining, 178.539062 MB of memory in use. ENERGY: 610000 229.3204 670.6584 734.3321 41.5578 -153139.6550 13655.2595 38.7883 0.0000 24185.6442 -113584.0943 297.6539 -137769.7385 -113526.8058 298.1850 -82.2591 -43.0245 398312.8895 2.7806 2.8684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 610000 WRITING COORDINATES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 610400 -300.739 -120.311 6.1751 -62.6583 -231.44 270.697 78.0653 205.312 -138.34 GPRESSURE: 610400 -246.817 -126.03 74.2935 -14.0478 -233.402 201.129 49.8728 219.156 -92.4209 PRESSAVG: 610400 -34.1001 17.9438 13.738 43.0801 29.9888 35.7446 9.20949 21.6477 -6.14917 GPRESSAVG: 610400 -33.1472 17.1075 14.4401 44.0965 29.8668 35.5025 9.34871 20.7262 -6.94594 TIMING: 610400 CPU: 19821.3, 0.0327881/step Wall: 19821.3, 0.0327881/step, 0.101097 hours remaining, 178.539062 MB of memory in use. ENERGY: 610400 237.8897 679.0694 721.5072 40.8599 -152839.1039 13542.7764 45.2149 0.0000 24040.5117 -113531.2747 295.8677 -137571.7864 -113475.2918 297.4786 -223.5062 -190.8799 399344.7093 -3.4202 -3.4088 PRESSURE: 610800 83.5979 44.8001 57.5839 12.8227 55.7945 4.41839 -4.59089 1.1368 228.391 GPRESSURE: 610800 114.787 -64.5567 74.1633 48.4971 93.9251 -63.7431 50.5301 -5.44229 259.957 PRESSAVG: 610800 -3.78754 5.18344 26.8705 -7.98585 -12.1737 49.7223 19.9865 18.9389 33.1195 GPRESSAVG: 610800 -3.91269 5.76734 28.4054 -8.61282 -12.71 49.5176 17.9855 21.4583 33.8727 TIMING: 610800 CPU: 19834.3, 0.032468/step Wall: 19834.3, 0.032468/step, 0.0965021 hours remaining, 178.539062 MB of memory in use. ENERGY: 610800 226.0178 687.5107 718.9181 38.8185 -153454.5373 13927.0364 42.9460 0.0000 24289.0263 -113524.2636 298.9262 -137813.2898 -113463.0577 298.2078 122.5946 156.2229 397239.8009 5.7194 5.7500 PRESSURE: 611200 118.953 -131.591 20.103 -152.508 -129.477 102.589 1.58638 85.7947 303.192 GPRESSURE: 611200 208.741 -206.375 33.7388 -109.293 -178.169 115.904 -82.5352 113.436 355.183 PRESSAVG: 611200 25.0656 -6.32088 21.6659 -31.4842 -55.4619 20.5851 3.72736 6.25612 50.3712 GPRESSAVG: 611200 24.8065 -6.60627 20.8929 -30.3272 -55.6902 21.7397 5.05127 4.04588 50.3265 TIMING: 611200 CPU: 19847.3, 0.0324594/step Wall: 19847.3, 0.0324594/step, 0.09287 hours remaining, 178.539062 MB of memory in use. ENERGY: 611200 244.0621 673.1053 708.1321 45.9119 -153420.9783 14007.7859 46.0376 0.0000 24177.2875 -113518.6559 297.5510 -137695.9434 -113463.0164 297.5701 97.5559 128.5848 398813.8807 6.6583 6.4809 PRESSURE: 611600 25.7403 -272.951 66.518 -198.695 -172.99 -21.8025 75.0235 -18.2844 -182.998 GPRESSURE: 611600 47.3644 -303.506 63.6401 -164.964 -100.484 1.95129 85.7647 -66.568 -166.597 PRESSAVG: 611600 16.1333 -30.5855 -43.0308 -27.5773 22.0669 62.7483 -50.3641 37.7002 -18.8332 GPRESSAVG: 611600 16.6216 -29.7574 -42.0612 -28.3919 22.2721 62.2588 -51.1015 38.7256 -19.2651 TIMING: 611600 CPU: 19860.3, 0.0324497/step Wall: 19860.3, 0.0324497/step, 0.0892367 hours remaining, 178.539062 MB of memory in use. ENERGY: 611600 211.5779 678.1047 717.8066 55.9004 -153168.1284 13815.5814 49.1245 0.0000 24072.3548 -113567.6782 296.2596 -137640.0330 -113504.3926 297.4033 -110.0826 -73.2388 398934.3452 6.4557 6.5429 LDB: ============= START OF LOAD BALANCING ============== 19893.2 LDB: ============== END OF LOAD BALANCING =============== 19893.2 LDB: =============== DONE WITH MIGRATION ================ 19893.2 LDB: ============= START OF LOAD BALANCING ============== 19894.8 LDB: ============== END OF LOAD BALANCING =============== 19894.8 LDB: =============== DONE WITH MIGRATION ================ 19894.8 PRESSURE: 612000 102.21 -127.642 -116.23 -112.837 201.196 -97.4426 -135.677 -100.213 -229.478 GPRESSURE: 612000 118.048 -189.7 -59.301 -25.5489 237.017 -212.296 -181.053 -21.1814 -175.553 PRESSAVG: 612000 67.8605 -53.9588 80.4987 -68.5073 -26.2119 -1.88883 75.4839 -29.619 -0.876369 GPRESSAVG: 612000 67.6245 -54.2616 80.585 -67.1977 -26.1078 -1.79367 74.1134 -29.53 -0.944244 TIMING: 612000 CPU: 19873.3, 0.0324627/step Wall: 19873.3, 0.0324627/step, 0.0856655 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 612000 239.7140 636.1672 727.7891 42.1696 -153009.8413 13787.2028 45.8333 0.0000 24160.8611 -113370.1043 297.3489 -137530.9653 -113306.7545 297.7676 24.6423 59.8372 398318.1014 13.5907 13.5241 PRESSURE: 612400 154.432 139.764 45.9308 150.191 -72.0363 -167.983 -7.39258 -150.772 -186.907 GPRESSURE: 612400 166.813 -15.9572 -7.70969 182.856 -55.0634 -193.36 -16.5023 -39.9925 -117.741 PRESSAVG: 612400 75.2852 -44.2788 26.3408 -49.4114 -27.462 -73.3122 14.5325 -24.8494 -46.5848 GPRESSAVG: 612400 74.9983 -43.2882 25.7652 -51.6549 -27.627 -73.3436 15.8715 -24.6056 -46.8038 TIMING: 612400 CPU: 19886.3, 0.0324387/step Wall: 19886.3, 0.0324387/step, 0.0819977 hours remaining, 178.539062 MB of memory in use. ENERGY: 612400 224.9645 699.3451 723.2240 38.0566 -153226.2688 13753.2767 42.3897 0.0000 24376.3035 -113368.7087 300.0003 -137745.0122 -113311.3832 297.8365 -34.8370 -1.9970 398712.2577 0.4128 0.1892 PRESSURE: 612800 -228.081 -111.856 -28.5292 -19.7603 -260 5.25304 18.6431 -21.3612 -77.7049 GPRESSURE: 612800 -178.209 -174.45 -99.1144 33.5974 -177.715 39.7014 29.2012 -32.3289 -104.344 PRESSAVG: 612800 45.961 49.899 0.74762 54.6672 13.6069 38.1076 -36.1336 -3.20277 -38.7084 GPRESSAVG: 612800 45.8177 49.0594 -0.962665 56.3082 13.9634 38.3655 -35.5526 -4.02519 -38.6045 TIMING: 612800 CPU: 19899.2, 0.0324508/step Wall: 19899.2, 0.0324508/step, 0.0784227 hours remaining, 178.539062 MB of memory in use. ENERGY: 612800 223.7737 651.4879 718.8245 41.6635 -152843.7917 13498.6574 36.3329 0.0000 24199.7598 -113473.2920 297.8276 -137673.0518 -113419.3780 298.2961 -188.5954 -153.4224 398863.5560 6.9532 7.0588 PRESSURE: 613200 172.68 139.854 -72.1279 158.204 -319.787 46.7191 -110.868 9.91003 -146.859 GPRESSURE: 613200 181.995 149.133 -103.275 146.643 -285.895 72.8952 -114.922 -18.7458 -93.1959 PRESSAVG: 613200 76.4238 40.4289 9.54821 23.8171 -74.901 14.0275 -7.11168 11.9253 -16.5293 GPRESSAVG: 613200 75.6212 40.5906 10.5381 24.0539 -74.757 14.1792 -7.6542 12.3602 -15.7861 TIMING: 613200 CPU: 19912.2, 0.0324452/step Wall: 19912.2, 0.0324452/step, 0.0748043 hours remaining, 178.539062 MB of memory in use. ENERGY: 613200 249.1709 674.4683 717.4272 36.5320 -153080.2725 13561.4676 45.5983 0.0000 24301.5783 -113494.0299 299.0807 -137795.6081 -113442.4799 297.6232 -97.9887 -65.6984 397087.2558 -5.0022 -4.9739 PRESSURE: 613600 -201.345 50.3221 169.554 -10.7967 108.632 -18.3078 114.744 -48.5884 -297.326 GPRESSURE: 613600 -181.04 88.8139 220.258 -37.1837 141.786 139.393 66.7305 -93.1927 -257.976 PRESSAVG: 613600 51.7729 29.9566 -15.1705 31.5215 30.4836 -7.02649 -35.6881 -36.8214 -66.4435 GPRESSAVG: 613600 52.7472 29.8786 -14.6151 30.9723 30.4652 -6.45264 -35.3281 -37.5771 -67.3464 TIMING: 613600 CPU: 19925.2, 0.0324381/step Wall: 19925.2, 0.0324381/step, 0.0711837 hours remaining, 178.539062 MB of memory in use. ENERGY: 613600 223.0031 683.6936 725.7534 43.6464 -153267.5312 13713.7048 45.5333 0.0000 24210.5280 -113621.6685 297.9601 -137832.1965 -113565.9578 298.1635 -130.0129 -99.0767 399146.3777 5.2710 5.2887 LDB: ============= START OF LOAD BALANCING ============== 19958.1 LDB: ============== END OF LOAD BALANCING =============== 19958.1 LDB: =============== DONE WITH MIGRATION ================ 19958.1 LDB: ============= START OF LOAD BALANCING ============== 19959.7 LDB: ============== END OF LOAD BALANCING =============== 19959.7 LDB: =============== DONE WITH MIGRATION ================ 19959.7 PRESSURE: 614000 418.93 81.6211 -224.309 115.287 166.287 149.836 -215.437 67.5505 195.811 GPRESSURE: 614000 472.869 99.6472 -281.908 77.2944 132.444 181.69 -235.063 98.404 268.459 PRESSAVG: 614000 51.1993 79.0523 -0.328352 50.5415 23.7077 -25.2254 -24.7445 -47.9611 -81.8294 GPRESSAVG: 614000 51.5656 79.6684 -0.954269 50.1011 23.4689 -26.3943 -24.0798 -46.8581 -81.8216 TIMING: 614000 CPU: 19938.2, 0.0324434/step Wall: 19938.2, 0.0324434/step, 0.0675903 hours remaining, 178.539062 MB of memory in use. ENERGY: 614000 246.2636 677.4945 702.6982 40.9978 -153287.5039 13968.0484 44.9501 0.0000 24361.6248 -113245.4266 299.8197 -137607.0513 -113183.6763 298.9801 260.3428 291.2575 397483.0876 -2.3075 -2.2624 PRESSURE: 614400 41.7463 39.9829 0.979353 -65.4303 -69.3558 133.147 45.9886 151.922 -64.7306 GPRESSURE: 614400 105.888 24.0198 4.79205 -55.3737 -21.561 153.552 -27.0029 121.848 -65.768 PRESSAVG: 614400 -39.8475 72.1171 -1.63037 60.5963 -8.17838 31.3253 15.5463 38.9075 14.3746 GPRESSAVG: 614400 -39.7862 71.4141 -1.29609 61.3489 -8.74728 31.0457 15.3825 39.3052 14.8227 TIMING: 614400 CPU: 19951.1, 0.0324426/step Wall: 19951.1, 0.0324426/step, 0.0639841 hours remaining, 178.539062 MB of memory in use. ENERGY: 614400 255.5969 651.5589 714.0693 37.8814 -152960.1452 13661.5645 43.0817 0.0000 24383.3089 -113213.0837 300.0866 -137596.3925 -113148.5450 299.3426 -30.7801 6.1863 398699.9263 -11.2171 -11.2369 PRESSURE: 614800 -107.842 14.5031 138.53 11.3836 -457.926 -176.22 138.692 -121.018 58.841 GPRESSURE: 614800 -78.6936 -1.26863 262.113 23.3726 -370.521 -191.374 36.0264 -48.7738 28.9334 PRESSAVG: 614800 -47.9008 -0.607838 -3.31679 -15.2218 32.3826 -42.4903 -31.5847 -48.9172 53.7595 GPRESSAVG: 614800 -47.9878 -0.888378 -3.99225 -14.4872 32.8782 -42.9441 -30.9728 -48.8766 53.3161 TIMING: 614800 CPU: 19964.1, 0.0324494/step Wall: 19964.1, 0.0324494/step, 0.0603919 hours remaining, 178.539062 MB of memory in use. ENERGY: 614800 231.2343 686.4434 736.1665 46.0317 -153018.3159 13707.0633 50.2969 0.0000 24358.9109 -113202.1689 299.7863 -137561.0798 -113140.7326 298.7374 -168.9758 -140.0937 399996.9995 12.7471 12.7355 PRESSURE: 615200 -91.742 46.1921 -119.831 -4.55083 103.1 81.3786 -116.409 61.081 -166.44 GPRESSURE: 615200 -95.107 26.9703 -174.44 59.1147 120.336 104.378 -62.8455 -5.96153 -87.134 PRESSAVG: 615200 -13.8453 -19.6206 0.478323 -40.5573 10.7308 16.6147 6.53589 46.0973 5.41139 GPRESSAVG: 615200 -13.9628 -17.8875 0.639299 -42.9947 10.4408 17.8915 5.97833 46.2518 5.55147 TIMING: 615200 CPU: 19977.1, 0.0324372/step Wall: 19977.1, 0.0324372/step, 0.0567651 hours remaining, 178.539062 MB of memory in use. ENERGY: 615200 232.7334 684.2909 709.2519 36.4686 -153178.0592 13878.4283 39.9163 0.0000 24207.6621 -113389.3078 297.9249 -137596.9699 -113333.8693 298.9108 -51.6938 -20.6351 399078.8615 0.7656 0.6765 PRESSURE: 615600 297.894 -7.17352 41.7056 -62.3994 181.389 -58.6621 80.7712 -3.82383 279.744 GPRESSURE: 615600 329.731 32.9427 -36.9722 -56.5475 215.64 -10.8946 21.7309 67.6111 309.413 PRESSAVG: 615600 47.2269 24.3493 6.80354 -13.2315 -1.58832 45.8989 -3.66016 49.4167 -35.4611 GPRESSAVG: 615600 46.9527 23.139 6.93471 -12.3064 -0.926624 45.5278 -3.6249 48.6118 -35.914 TIMING: 615600 CPU: 19990.1, 0.0324423/step Wall: 19990.1, 0.0324423/step, 0.0531694 hours remaining, 178.539062 MB of memory in use. ENERGY: 615600 220.5577 704.1192 719.9050 41.8775 -153214.4847 13914.0703 42.2669 0.0000 24275.3342 -113296.3537 298.7577 -137571.6880 -113245.9500 298.3280 253.0090 284.9280 398239.4245 3.3925 3.3707 LDB: ============= START OF LOAD BALANCING ============== 20023 LDB: ============== END OF LOAD BALANCING =============== 20023 LDB: =============== DONE WITH MIGRATION ================ 20023 LDB: ============= START OF LOAD BALANCING ============== 20024.6 LDB: ============== END OF LOAD BALANCING =============== 20024.6 LDB: =============== DONE WITH MIGRATION ================ 20024.6 PRESSURE: 616000 201.886 -46.8941 2.80227 -41.1797 125.785 -74.254 9.97085 -42.25 -274.592 GPRESSURE: 616000 237.955 70.7836 43.4092 -111.525 131.174 -144.86 22.4194 -19.916 -212.37 PRESSAVG: 616000 8.67998 -25.9487 -15.6707 -34.1438 6.46107 15.911 -33.0393 25.3169 -30.6456 GPRESSAVG: 616000 8.8362 -25.0002 -15.0905 -34.2653 5.30566 15.9745 -33.5287 26.488 -29.7692 TIMING: 616000 CPU: 20003.1, 0.0324604/step Wall: 20003.1, 0.0324604/step, 0.0495923 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 616000 252.0045 712.1811 714.6648 41.1550 -152986.3182 13800.3733 40.1303 0.0000 24253.1821 -113172.6271 298.4851 -137425.8092 -113109.7981 299.3068 17.6928 52.2533 399066.0541 -5.1682 -5.2091 PRESSURE: 616400 -232.196 97.385 -119.354 112.078 -39.7078 92.5142 -77.8302 132.875 -351.376 GPRESSURE: 616400 -178.608 90.9977 -81.4701 70.5201 -37.0796 88.0486 -158.7 91.9297 -298.736 PRESSAVG: 616400 81.9469 -56.9183 -69.2924 -41.3102 -35.2614 21.9106 -25.3195 21.9356 -5.64043 GPRESSAVG: 616400 82.1717 -57.5185 -69.2039 -39.7455 -34.6417 22.8898 -25.5982 20.4951 -6.2011 TIMING: 616400 CPU: 20016, 0.0324582/step Wall: 20016, 0.0324582/step, 0.0459824 hours remaining, 178.539062 MB of memory in use. ENERGY: 616400 245.2558 699.4720 720.9568 36.7595 -152597.4781 13551.8639 44.0488 0.0000 24222.9612 -113076.1601 298.1131 -137299.1213 -113019.3069 298.9159 -207.7601 -171.4745 398984.7978 13.6817 13.7763 PRESSURE: 616800 9.52513 -92.8364 130.253 -85.3128 85.0067 209.148 135.323 231.874 221.889 GPRESSURE: 616800 81.4487 2.75514 63.09 -89.2778 103.029 175.231 131.916 135.053 232.185 PRESSAVG: 616800 19.033 4.66651 23.5844 2.23947 -72.8957 -48.9916 45.0381 -0.872568 11.5151 GPRESSAVG: 616800 19.3341 5.22 23.3851 1.28716 -73.5144 -48.3517 45.1531 -2.05603 11.4541 TIMING: 616800 CPU: 20029, 0.0324594/step Wall: 20029, 0.0324594/step, 0.0423775 hours remaining, 178.539062 MB of memory in use. ENERGY: 616800 213.5476 681.4890 717.8600 36.7979 -152942.2988 13893.1874 41.2862 0.0000 24295.5691 -113062.5617 299.0067 -137358.1308 -113002.7846 299.1925 105.4737 138.8875 398642.8782 -14.1158 -14.2421 PRESSURE: 617200 172.32 -186.196 27.2814 -110.753 -242.998 -172.522 7.51827 -153.811 186.453 GPRESSURE: 617200 246.738 -225.014 1.82392 -66.5841 -230.399 -133.861 3.3325 -108.525 192.473 PRESSAVG: 617200 -18.8197 -48.1702 -13.17 -68.0428 -20.1832 -26.0597 -12.2487 4.5696 35.6364 GPRESSAVG: 617200 -18.4973 -49.7538 -12.9925 -67.2919 -20.2271 -28.5753 -12.4311 7.64477 36.0966 TIMING: 617200 CPU: 20042, 0.0324686/step Wall: 20042, 0.0324686/step, 0.0387819 hours remaining, 178.539062 MB of memory in use. ENERGY: 617200 242.5737 718.9400 718.2966 34.3021 -153102.4669 13771.6783 33.5741 0.0000 24452.1356 -113130.9667 300.9336 -137583.1022 -113071.4492 299.8559 38.5916 69.6040 398728.5760 -1.1222 -0.8760 PRESSURE: 617600 241.446 -26.2876 -197.886 -46.3291 -117.229 -64.5186 -248.046 -107.608 184.035 GPRESSURE: 617600 233.325 -30.8223 -204.839 -110.916 -71.1523 34.8907 -227.415 -160.321 245.43 PRESSAVG: 617600 -28.6979 14.4121 -29.5945 29.615 8.00921 -30.7085 -8.68943 -6.66052 18.5423 GPRESSAVG: 617600 -28.4385 14.9866 -30.9007 28.3709 8.11204 -28.7023 -7.16068 -8.04741 18.1247 TIMING: 617600 CPU: 20055, 0.0324503/step Wall: 20055, 0.0324503/step, 0.0351545 hours remaining, 178.539062 MB of memory in use. ENERGY: 617600 234.3548 663.1028 706.2599 40.1251 -153212.9273 13938.8318 40.5126 0.0000 24278.1491 -113311.5913 298.7923 -137589.7404 -113252.1738 299.0239 102.7508 135.8676 397871.7666 -0.7155 -0.7339 LDB: ============= START OF LOAD BALANCING ============== 20087.9 LDB: ============== END OF LOAD BALANCING =============== 20087.9 LDB: =============== DONE WITH MIGRATION ================ 20087.9 LDB: ============= START OF LOAD BALANCING ============== 20089.5 LDB: ============== END OF LOAD BALANCING =============== 20089.5 LDB: =============== DONE WITH MIGRATION ================ 20089.5 PRESSURE: 618000 -33.309 66.7157 44.0815 74.7041 -167.089 171.509 103.767 122.653 -444.898 GPRESSURE: 618000 2.11278 180.164 52.6023 -42.469 -117.901 189.751 154.439 220.942 -422.969 PRESSAVG: 618000 20.1353 8.95858 14.3323 -12.1104 1.44207 46.7016 3.02813 32.5512 -44.1168 GPRESSAVG: 618000 19.4943 10.4657 14.8929 -12.8091 1.33991 47.1036 2.09327 32.2524 -43.1403 TIMING: 618000 CPU: 20068, 0.0324625/step Wall: 20068, 0.0324625/step, 0.0315608 hours remaining, 178.539062 MB of memory in use. ENERGY: 618000 237.8876 703.6938 716.2354 35.5679 -152671.9285 13541.7647 44.8256 0.0000 24119.8069 -113272.1467 296.8436 -137391.9535 -113211.4472 298.6122 -215.0985 -179.5858 399469.5756 -7.5131 -7.4353 PRESSURE: 618400 -86.7168 71.4582 103.745 184.845 -90.0557 123.629 130.789 162.739 -34.4429 GPRESSURE: 618400 -38.5871 92.3196 4.12338 207.606 -31.5214 94.2784 126.981 107.704 -35.7698 PRESSAVG: 618400 3.52407 25.4067 -13.5197 26.144 1.90762 27.3003 10.4569 17.6381 -6.12932 GPRESSAVG: 618400 3.52112 24.1724 -14.5461 27.2154 2.13705 25.6245 11.271 17.9241 -6.1922 TIMING: 618400 CPU: 20081, 0.0324629/step Wall: 20081, 0.0324629/step, 0.0279541 hours remaining, 178.539062 MB of memory in use. ENERGY: 618400 249.2937 678.7897 707.0812 35.6801 -153014.4553 13796.4029 46.6552 0.0000 24317.6582 -113182.8942 299.2786 -137500.5525 -113128.0360 299.0503 -70.4051 -35.2928 398938.0491 -0.2325 -0.1780 PRESSURE: 618800 -280.36 238.01 -2.07836 332.489 -196.726 82.4105 -60.3877 102.005 -42.6386 GPRESSURE: 618800 -269.213 294.24 26.6661 370.358 -170.052 112.724 -24.0596 80.0676 24.66 PRESSAVG: 618800 -27.0913 16.5192 -1.63043 27.8276 -4.77588 44.4246 19.0526 -3.83004 10.1604 GPRESSAVG: 618800 -26.5776 17.5634 -0.194819 28.8549 -4.69532 44.6832 18.0881 -4.23755 10.0754 TIMING: 618800 CPU: 20093.9, 0.0324466/step Wall: 20093.9, 0.0324466/step, 0.024335 hours remaining, 178.539062 MB of memory in use. ENERGY: 618800 223.5751 723.8370 719.3542 40.2184 -152768.7844 13469.5252 43.1090 0.0000 24341.6231 -113207.5424 299.5735 -137549.1655 -113147.5734 299.6348 -173.2416 -138.2015 398765.3859 -7.2356 -7.0658 PRESSURE: 619200 165.816 93.3099 39.309 59.6373 238.446 40.6139 71.0376 -1.50989 -102.91 GPRESSURE: 619200 115.752 -13.1722 62.3533 18.5663 285.9 -9.01615 47.5967 40.1683 -0.593266 PRESSAVG: 619200 50.4136 49.1969 7.25595 46.8897 21.3214 51.6299 8.68139 54.2571 -40.0912 GPRESSAVG: 619200 49.8424 50.383 6.72751 44.8802 21.717 51.6889 8.88251 54.5184 -39.6674 TIMING: 619200 CPU: 20106.9, 0.0324424/step Wall: 20106.9, 0.0324424/step, 0.0207271 hours remaining, 178.539062 MB of memory in use. ENERGY: 619200 235.0605 707.0223 719.5882 37.5815 -153136.3124 13952.7758 43.0578 0.0000 24234.3557 -113206.8706 298.2534 -137441.2264 -113154.8911 299.3836 100.4510 133.6862 399460.0397 10.5479 10.6307 PRESSURE: 619600 -151 35.4081 142.3 8.87511 192.453 -2.1873 129.194 78.2895 134.331 GPRESSURE: 619600 -89.2674 63.5938 69.6166 -50.0437 191.795 -49.8549 55.605 75.2292 175.044 PRESSAVG: 619600 -29.6308 15.7715 -10.7831 2.78267 48.3396 10.0052 -20.7103 29.3092 -12.0141 GPRESSAVG: 619600 -29.9503 15.0015 -11.3863 3.33503 47.6024 8.97049 -21.0331 30.0868 -11.5311 TIMING: 619600 CPU: 20119.9, 0.0324717/step Wall: 20119.9, 0.0324717/step, 0.0171378 hours remaining, 178.539062 MB of memory in use. ENERGY: 619600 199.9029 691.7096 702.5466 47.2826 -153063.8979 13894.2256 46.6849 0.0000 24321.5973 -113159.9484 299.3271 -137481.5457 -113100.0632 298.7861 58.5944 92.5240 400886.9256 2.2316 2.0403 LDB: ============= START OF LOAD BALANCING ============== 20152.8 LDB: ============== END OF LOAD BALANCING =============== 20152.8 LDB: =============== DONE WITH MIGRATION ================ 20152.8 LDB: ============= START OF LOAD BALANCING ============== 20154.4 LDB: ============== END OF LOAD BALANCING =============== 20154.4 LDB: =============== DONE WITH MIGRATION ================ 20154.4 PRESSURE: 620000 -84.676 -20.6127 -145.653 -11.5094 408.871 27.6903 -94.2437 16.2496 68.9967 GPRESSURE: 620000 -28.6907 -124.764 -195.532 168.135 427.005 50.0899 -31.1155 -63.1204 79.4786 PRESSAVG: 620000 -7.09881 -5.56392 7.18388 -6.13666 31.6383 -30.7914 -14.6444 -27.8008 -28.6428 GPRESSAVG: 620000 -6.8315 -5.72812 7.9747 -6.03646 31.9623 -29.3379 -14.6971 -28.9894 -29.4627 TIMING: 620000 CPU: 20132.9, 0.0324748/step Wall: 20132.9, 0.0324748/step, 0.0135312 hours remaining, 178.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620000 233.0906 659.7837 716.9202 34.4703 -153035.8369 13988.5356 38.6978 0.0000 24334.2088 -113030.1299 299.4823 -137364.3387 -112980.3823 298.7891 131.0639 159.2642 399420.5404 -1.3678 -1.4440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 WRITING COORDINATES TO DCD FILE qwikmd_equilibration_0.dcd AT STEP 620000 WRITING COORDINATES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 620400 95.2426 -106.794 -162.076 -33.0014 -31.3187 -156.578 -79.5021 -125.633 -279.59 GPRESSURE: 620400 73.3417 -90.312 -132.892 12.8987 41.1053 -224.327 -122.304 -143.511 -220.251 PRESSAVG: 620400 11.9586 20.2337 -27.119 72.9083 26.4513 -10.0874 -46.0551 -16.9791 -46.4985 GPRESSAVG: 620400 12.3282 20.4207 -28.3196 73.5896 26.5829 -10.7939 -44.7593 -16.0449 -46.6111 TIMING: 620400 CPU: 20146, 0.0326674/step Wall: 20146, 0.0326674/step, 0.00998171 hours remaining, 178.539062 MB of memory in use. ENERGY: 620400 220.2713 657.8544 705.7242 35.6712 -152721.4460 13645.1995 42.1259 0.0000 24287.7779 -113126.8215 298.9109 -137414.5994 -113067.6632 300.2887 -71.8888 -35.2681 399380.4033 -2.6962 -2.5667 PRESSURE: 620800 -99.6856 72.9251 -1.2481 58.1716 -158.431 -36.2297 4.99664 -18.1264 1.43153 GPRESSURE: 620800 -73.5877 9.98502 70.5793 81.8314 -126.609 65.701 -30.03 -85.8839 29.2555 PRESSAVG: 620800 -32.4374 -15.3301 10.8204 8.9076 48.7387 32.8465 36.6932 48.7101 6.81808 GPRESSAVG: 620800 -32.4501 -16.0339 11.5054 8.73962 48.7265 34.0145 37.6391 47.6236 6.80422 TIMING: 620800 CPU: 20158.9, 0.0324617/step Wall: 20158.9, 0.0324617/step, 0.006312 hours remaining, 178.539062 MB of memory in use. ENERGY: 620800 239.2970 693.8263 712.7342 42.9482 -152623.8070 13600.6244 52.0735 0.0000 24178.5791 -113103.7243 297.5669 -137282.3035 -113044.0129 298.9565 -85.5616 -56.9805 399716.2978 7.7064 7.6936 PRESSURE: 621200 -382.327 88.5094 55.0811 48.041 365.948 58.4454 85.3574 91.9483 50.5319 GPRESSURE: 621200 -346.232 74.4191 165.242 64.8099 328.545 23.2865 -16.1549 116.265 144.963 PRESSAVG: 621200 -30.3871 -17.2631 3.32893 -35.371 -22.1558 -28.0334 31.4927 -29.4362 60.1937 GPRESSAVG: 621200 -30.6706 -16.7064 3.96556 -35.5936 -22.0677 -28.4555 29.7813 -27.0633 60.3336 TIMING: 621200 CPU: 20171.9, 0.0324622/step Wall: 20171.9, 0.0324622/step, 0.00270518 hours remaining, 178.539062 MB of memory in use. ENERGY: 621200 219.8454 688.3052 731.2724 40.2779 -152784.4766 13722.4542 43.0931 0.0000 24247.9161 -113091.3121 298.4203 -137339.2283 -113035.0789 299.0178 11.3844 42.4253 399484.0516 2.5503 2.5318 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 621500 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 621500 CLOSING COORDINATE DCD FILE qwikmd_equilibration_0.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 621500 ==================================================== WallClock: 20204.970703 CPUTime: 20204.970703 Memory: 178.562500 MB [Partition 0][Node 0] End of program