Charm++> Running on MPI version: 2.2 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running on non-SMP mode Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.9 for CRAY-XT-MPI 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 60400 for mpi-crayxt Info: Built Wed May 16 12:35:33 CEST 2012 by eithor on hexagon-2 Info: 1 NAMD 2.9 CRAY-XT-MPI 128 nid00337 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0780921 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil1.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_proD_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 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 equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 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 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.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-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1400587033 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB mini.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.01094 Info: TIME FOR READING PDB FILE: 0.107301 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 0.951276 g/cm^3 Info: ATOM DENSITY = 0.0980019 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.24357 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00046277 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.23157 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000478029 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000216007 s, 3322.03 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.00744561 0.0178754 0.0523557 Info: LARGEST PATCH (50) HAS 442 ATOMS Info: Startup phase 4 took 0.0240622 s, 3327.39 MB of memory in use Info: PME using 32 and 36 processors for FFT and reciprocal sum. Info: PME USING 32 GRID NODES AND 36 TRANS NODES Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 31 35 39 ... Info: PME TRANS LOCATIONS: 1 5 9 13 17 21 25 29 30 33 ... Info: Startup phase 5 took 0.00727701 s, 3327.39 MB of memory in use Info: Startup phase 6 took 0.00584197 s, 3327.39 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0113399 s, 3327.39 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.0100131 s, 3327.39 MB of memory in use Info: Startup phase 9 took 0.000247955 s, 3327.39 MB of memory in use Info: Startup phase 10 took 8.70228e-05 s, 3327.39 MB of memory in use Info: Finished startup at 1.53516 s, 3327.39 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1576.85 -32.5018 -77.1219 -32.5018 -1469.88 -78.6535 -77.1219 -78.6535 -431.37 GPRESSURE: 0 -1309.62 -44.7727 -43.9751 -38.2558 -1227.47 -6.3897 -42.5911 -10.6947 -829.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 174.1336 2135.0210 5536.0674 9.2429 -83467.0561 2324.2535 0.0000 0.0000 21778.1691 -51510.1686 307.8102 -73288.3377 -51506.1433 307.8102 -1159.3683 -1122.1405 329585.6008 -1159.3683 -1122.1405 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.65666 LDB: ============== END OF LOAD BALANCING =============== 1.65699 LDB: =============== DONE WITH MIGRATION ================ 1.65861 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.07794 LDB: Largest compute 806 load 0.098513 is 43.8% of average load 0.224797 LDB: Average compute 0.009207 is 4.1% of average load 0.224797 LDB: Partitioning computes with target load 0.022480 LDB: Partitioning compute 136 with load 0.043828 by 2 LDB: Partitioning compute 1312 with load 0.072860 by 4 LDB: Partitioning compute 1316 with load 0.025069 by 2 LDB: Partitioning compute 1326 with load 0.023026 by 2 LDB: Partitioning compute 157 with load 0.042859 by 2 LDB: Partitioning compute 1774 with load 0.072498 by 4 LDB: Partitioning compute 103 with load 0.054646 by 3 LDB: Partitioning compute 586 with load 0.071073 by 4 LDB: Partitioning compute 600 with load 0.030755 by 2 LDB: Partitioning compute 159 with load 0.057464 by 3 LDB: Partitioning compute 1818 with load 0.080555 by 4 LDB: Partitioning compute 1822 with load 0.028212 by 2 LDB: Partitioning compute 1832 with load 0.026456 by 2 LDB: Partitioning compute 101 with load 0.058418 by 3 LDB: Partitioning compute 542 with load 0.086161 by 4 LDB: Partitioning compute 556 with load 0.031772 by 2 LDB: Partitioning compute 145 with load 0.051328 by 3 LDB: Partitioning compute 1510 with load 0.060143 by 3 LDB: Partitioning compute 1514 with load 0.022833 by 2 LDB: Partitioning compute 1524 with load 0.028665 by 2 LDB: Partitioning compute 122 with load 0.055179 by 3 LDB: Partitioning compute 1004 with load 0.085686 by 4 LDB: Partitioning compute 1008 with load 0.022559 by 2 LDB: Partitioning compute 1018 with load 0.026897 by 2 LDB: Partitioning compute 1136 with load 0.044174 by 2 LDB: Partitioning compute 143 with load 0.061659 by 3 LDB: Partitioning compute 1466 with load 0.079628 by 4 LDB: Partitioning compute 1480 with load 0.030282 by 2 LDB: Partitioning compute 139 with load 0.048388 by 3 LDB: Partitioning compute 1378 with load 0.075168 by 4 LDB: Partitioning compute 1392 with load 0.027959 by 2 LDB: Partitioning compute 117 with load 0.054117 by 3 LDB: Partitioning compute 894 with load 0.074520 by 4 LDB: Partitioning compute 898 with load 0.023861 by 2 LDB: Partitioning compute 88 with load 0.057282 by 3 LDB: Partitioning compute 256 with load 0.087818 by 4 LDB: Partitioning compute 260 with load 0.027277 by 2 LDB: Partitioning compute 270 with load 0.031226 by 2 LDB: Partitioning compute 166 with load 0.051187 by 3 LDB: Partitioning compute 1972 with load 0.069541 by 4 LDB: Partitioning compute 109 with load 0.049275 by 3 LDB: Partitioning compute 718 with load 0.066557 by 3 LDB: Partitioning compute 722 with load 0.024696 by 2 LDB: Partitioning compute 732 with load 0.025744 by 2 LDB: Partitioning compute 148 with load 0.060187 by 3 LDB: Partitioning compute 1576 with load 0.077382 by 4 LDB: Partitioning compute 96 with load 0.059712 by 3 LDB: Partitioning compute 432 with load 0.091926 by 5 LDB: Partitioning compute 436 with load 0.029762 by 2 LDB: Partitioning compute 446 with load 0.033789 by 2 LDB: Partitioning compute 130 with load 0.057464 by 3 LDB: Partitioning compute 1180 with load 0.081691 by 4 LDB: Partitioning compute 1184 with load 0.029389 by 2 LDB: Partitioning compute 1194 with load 0.027564 by 2 LDB: Partitioning compute 152 with load 0.050952 by 3 LDB: Partitioning compute 1664 with load 0.080477 by 4 LDB: Partitioning compute 1668 with load 0.022854 by 2 LDB: Partitioning compute 111 with load 0.044668 by 2 LDB: Partitioning compute 762 with load 0.056510 by 3 LDB: Partitioning compute 776 with load 0.024971 by 2 LDB: Partitioning compute 151 with load 0.044191 by 2 LDB: Partitioning compute 1642 with load 0.061739 by 3 LDB: Partitioning compute 138 with load 0.056266 by 3 LDB: Partitioning compute 1356 with load 0.086994 by 4 LDB: Partitioning compute 1360 with load 0.027184 by 2 LDB: Partitioning compute 1370 with load 0.034366 by 2 LDB: Partitioning compute 92 with load 0.067603 by 4 LDB: Partitioning compute 344 with load 0.090318 by 5 LDB: Partitioning compute 348 with load 0.026037 by 2 LDB: Partitioning compute 358 with load 0.035433 by 2 LDB: Partitioning compute 95 with load 0.060236 by 3 LDB: Partitioning compute 410 with load 0.093889 by 5 LDB: Partitioning compute 414 with load 0.024780 by 2 LDB: Partitioning compute 424 with load 0.031628 by 2 LDB: Partitioning compute 107 with load 0.052359 by 3 LDB: Partitioning compute 674 with load 0.082543 by 4 LDB: Partitioning compute 678 with load 0.024465 by 2 LDB: Partitioning compute 116 with load 0.049663 by 3 LDB: Partitioning compute 872 with load 0.084719 by 4 LDB: Partitioning compute 876 with load 0.023713 by 2 LDB: Partitioning compute 886 with load 0.023704 by 2 LDB: Partitioning compute 112 with load 0.046815 by 3 LDB: Partitioning compute 784 with load 0.078047 by 4 LDB: Partitioning compute 137 with load 0.059917 by 3 LDB: Partitioning compute 1334 with load 0.081244 by 4 LDB: Partitioning compute 1348 with load 0.032164 by 2 LDB: Partitioning compute 91 with load 0.045654 by 3 LDB: Partitioning compute 322 with load 0.091123 by 5 LDB: Partitioning compute 326 with load 0.023407 by 2 LDB: Partitioning compute 336 with load 0.030032 by 2 LDB: Partitioning compute 87 with load 0.042216 by 2 LDB: Partitioning compute 234 with load 0.072227 by 4 LDB: Partitioning compute 248 with load 0.029020 by 2 LDB: Partitioning compute 158 with load 0.055913 by 3 LDB: Partitioning compute 1796 with load 0.087076 by 4 LDB: Partitioning compute 1800 with load 0.027032 by 2 LDB: Partitioning compute 1810 with load 0.022981 by 2 LDB: Partitioning compute 93 with load 0.051276 by 3 LDB: Partitioning compute 366 with load 0.070131 by 4 LDB: Partitioning compute 370 with load 0.024382 by 2 LDB: Partitioning compute 380 with load 0.026747 by 2 LDB: Partitioning compute 102 with load 0.054996 by 3 LDB: Partitioning compute 564 with load 0.088496 by 4 LDB: Partitioning compute 578 with load 0.032666 by 2 LDB: Partitioning compute 113 with load 0.063540 by 3 LDB: Partitioning compute 806 with load 0.098513 by 5 LDB: Partitioning compute 810 with load 0.026561 by 2 LDB: Partitioning compute 820 with load 0.031721 by 2 LDB: Partitioning compute 123 with load 0.058556 by 3 LDB: Partitioning compute 1026 with load 0.084838 by 4 LDB: Partitioning compute 1030 with load 0.022767 by 2 LDB: Partitioning compute 1040 with load 0.025014 by 2 LDB: Partitioning compute 162 with load 0.044414 by 2 LDB: Partitioning compute 1884 with load 0.065212 by 3 LDB: Partitioning compute 99 with load 0.049931 by 3 LDB: Partitioning compute 498 with load 0.067478 by 4 LDB: Partitioning compute 512 with load 0.030402 by 2 LDB: Partitioning compute 144 with load 0.054301 by 3 LDB: Partitioning compute 1488 with load 0.082821 by 4 LDB: Partitioning compute 1492 with load 0.025343 by 2 LDB: Partitioning compute 1502 with load 0.030981 by 2 LDB: Partitioning compute 120 with load 0.056295 by 3 LDB: Partitioning compute 960 with load 0.094575 by 5 LDB: Partitioning compute 974 with load 0.027003 by 2 LDB: Partitioning compute 165 with load 0.054950 by 3 LDB: Partitioning compute 1950 with load 0.078354 by 4 LDB: Partitioning compute 1964 with load 0.023474 by 2 LDB: Partitioning compute 114 with load 0.056072 by 3 LDB: Partitioning compute 828 with load 0.069523 by 4 LDB: Partitioning compute 832 with load 0.027190 by 2 LDB: Partitioning compute 842 with load 0.025005 by 2 LDB: Partitioning compute 89 with load 0.052315 by 3 LDB: Partitioning compute 278 with load 0.071699 by 4 LDB: Partitioning compute 282 with load 0.024845 by 2 LDB: Partitioning compute 292 with load 0.028005 by 2 LDB: Partitioning compute 90 with load 0.045434 by 3 LDB: Partitioning compute 300 with load 0.057393 by 3 LDB: Partitioning compute 314 with load 0.023747 by 2 LDB: Partitioning compute 124 with load 0.063141 by 3 LDB: Partitioning compute 1048 with load 0.072460 by 4 LDB: Partitioning compute 1052 with load 0.023916 by 2 LDB: Partitioning compute 1062 with load 0.028101 by 2 LDB: Partitioning compute 110 with load 0.047107 by 3 LDB: Partitioning compute 740 with load 0.065705 by 3 LDB: Partitioning compute 126 with load 0.049411 by 3 LDB: Partitioning compute 1092 with load 0.070020 by 4 LDB: Partitioning compute 1096 with load 0.023272 by 2 LDB: Partitioning compute 1106 with load 0.026109 by 2 LDB: Partitioning compute 129 with load 0.051841 by 3 LDB: Partitioning compute 1158 with load 0.093491 by 5 LDB: Partitioning compute 1172 with load 0.027555 by 2 LDB: Partitioning compute 131 with load 0.052539 by 3 LDB: Partitioning compute 1202 with load 0.076548 by 4 LDB: Partitioning compute 1216 with load 0.026090 by 2 LDB: Partitioning compute 154 with load 0.051893 by 3 LDB: Partitioning compute 1708 with load 0.080649 by 4 LDB: Partitioning compute 141 with load 0.055408 by 3 LDB: Partitioning compute 1422 with load 0.092422 by 5 LDB: Partitioning compute 1426 with load 0.024257 by 2 LDB: Partitioning compute 1436 with load 0.032098 by 2 LDB: Partitioning compute 164 with load 0.053012 by 3 LDB: Partitioning compute 1928 with load 0.080198 by 4 LDB: Partitioning compute 1942 with load 0.023249 by 2 LDB: Partitioning compute 118 with load 0.048611 by 3 LDB: Partitioning compute 916 with load 0.066424 by 3 LDB: Partitioning compute 930 with load 0.023437 by 2 LDB: Partitioning compute 153 with load 0.049794 by 3 LDB: Partitioning compute 1686 with load 0.062726 by 3 LDB: Partitioning compute 1690 with load 0.023236 by 2 LDB: Partitioning compute 108 with load 0.062417 by 3 LDB: Partitioning compute 696 with load 0.093744 by 5 LDB: Partitioning compute 700 with load 0.025335 by 2 LDB: Partitioning compute 710 with load 0.024230 by 2 LDB: Partitioning compute 149 with load 0.055062 by 3 LDB: Partitioning compute 1598 with load 0.080299 by 4 LDB: Partitioning compute 1602 with load 0.026455 by 2 LDB: Partitioning compute 1612 with load 0.024317 by 2 LDB: Partitioning compute 150 with load 0.048371 by 3 LDB: Partitioning compute 1620 with load 0.068015 by 4 LDB: Partitioning compute 86 with load 0.053808 by 3 LDB: Partitioning compute 212 with load 0.076222 by 4 LDB: Partitioning compute 216 with load 0.026984 by 2 LDB: Partitioning compute 226 with load 0.032130 by 2 LDB: Partitioning compute 142 with load 0.054310 by 3 LDB: Partitioning compute 1444 with load 0.085121 by 4 LDB: Partitioning compute 1458 with load 0.027186 by 2 LDB: Partitioning compute 115 with load 0.050070 by 3 LDB: Partitioning compute 850 with load 0.068075 by 4 LDB: Partitioning compute 854 with load 0.023849 by 2 LDB: Partitioning compute 864 with load 0.022690 by 2 LDB: Partitioning compute 156 with load 0.049455 by 3 LDB: Partitioning compute 1752 with load 0.061555 by 3 LDB: Partitioning compute 97 with load 0.050519 by 3 LDB: Partitioning compute 454 with load 0.058251 by 3 LDB: Partitioning compute 468 with load 0.027110 by 2 LDB: Partitioning compute 134 with load 0.064475 by 3 LDB: Partitioning compute 1268 with load 0.086160 by 4 LDB: Partitioning compute 1272 with load 0.027440 by 2 LDB: Partitioning compute 1282 with load 0.029094 by 2 LDB: Partitioning compute 163 with load 0.044089 by 2 LDB: Partitioning compute 1906 with load 0.066001 by 3 LDB: Partitioning compute 100 with load 0.047816 by 3 LDB: Partitioning compute 520 with load 0.082686 by 4 LDB: Partitioning compute 534 with load 0.029982 by 2 LDB: Partitioning compute 94 with load 0.037832 by 2 LDB: Partitioning compute 388 with load 0.066406 by 3 LDB: Partitioning compute 135 with load 0.054234 by 3 LDB: Partitioning compute 1290 with load 0.067983 by 4 LDB: Partitioning compute 1294 with load 0.025477 by 2 LDB: Partitioning compute 1304 with load 0.029213 by 2 LDB: Partitioning compute 121 with load 0.064123 by 3 LDB: Partitioning compute 982 with load 0.088825 by 4 LDB: Partitioning compute 986 with load 0.028512 by 2 LDB: Partitioning compute 996 with load 0.030958 by 2 LDB: Partitioning compute 155 with load 0.051658 by 3 LDB: Partitioning compute 1730 with load 0.076150 by 4 LDB: Partitioning compute 147 with load 0.046484 by 3 LDB: Partitioning compute 1554 with load 0.089112 by 4 LDB: Partitioning compute 132 with load 0.053357 by 3 LDB: Partitioning compute 1224 with load 0.076557 by 4 LDB: Partitioning compute 1228 with load 0.025211 by 2 LDB: Partitioning compute 1238 with load 0.031863 by 2 LDB: Partitioning compute 84 with load 0.049564 by 3 LDB: Partitioning compute 168 with load 0.081176 by 4 LDB: Partitioning compute 182 with load 0.025903 by 2 LDB: Partitioning compute 167 with load 0.042885 by 2 LDB: Partitioning compute 1994 with load 0.056428 by 3 LDB: Partitioning compute 105 with load 0.041525 by 2 LDB: Partitioning compute 630 with load 0.071914 by 4 LDB: Partitioning compute 104 with load 0.041605 by 2 LDB: Partitioning compute 608 with load 0.060515 by 3 LDB: Partitioning compute 622 with load 0.027130 by 2 LDB: Partitioning compute 146 with load 0.025388 by 2 LDB: Partitioning compute 1532 with load 0.046709 by 3 LDB: Partitioning compute 160 with load 0.049893 by 3 LDB: Partitioning compute 1840 with load 0.067713 by 4 LDB: Partitioning compute 125 with load 0.030751 by 2 LDB: Partitioning compute 1070 with load 0.052001 by 3 LDB: Partitioning compute 133 with load 0.057033 by 3 LDB: Partitioning compute 1246 with load 0.092707 by 5 LDB: Partitioning compute 1250 with load 0.025854 by 2 LDB: Partitioning compute 1260 with load 0.030733 by 2 LDB: Partitioning compute 106 with load 0.043226 by 2 LDB: Partitioning compute 652 with load 0.066509 by 3 LDB: Partitioning compute 656 with load 0.026245 by 2 LDB: Partitioning compute 140 with load 0.051684 by 3 LDB: Partitioning compute 1400 with load 0.072357 by 4 LDB: Partitioning compute 1414 with load 0.025951 by 2 LDB: Partitioning compute 98 with load 0.045647 by 3 LDB: Partitioning compute 476 with load 0.069449 by 4 LDB: Partitioning compute 490 with load 0.026199 by 2 LDB: Partitioning compute 127 with load 0.049695 by 3 LDB: Partitioning compute 1114 with load 0.043401 by 2 LDB: Partitioning compute 1118 with load 0.024713 by 2 LDB: Partitioning compute 1128 with load 0.029599 by 2 LDB: Partitioning compute 85 with load 0.053859 by 3 LDB: Partitioning compute 190 with load 0.084039 by 4 LDB: Partitioning compute 194 with load 0.027858 by 2 LDB: Partitioning compute 204 with load 0.028167 by 2 LDB: Partitioning compute 119 with load 0.046376 by 3 LDB: Partitioning compute 938 with load 0.073224 by 4 LDB: Partitioning compute 161 with load 0.049996 by 3 LDB: Partitioning compute 1862 with load 0.076941 by 4 LDB: Increased migratable compute count from 2352 to 2841 LDB: Largest unpartitionable compute is 0.015375 LDB: ============== END OF LOAD BALANCING =============== 2.08248 LDB: =============== DONE WITH MIGRATION ================ 2.08782 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.013077 s/step 0.0756769 days/ns 3327.39 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.19338 LDB: ============== END OF LOAD BALANCING =============== 2.19352 LDB: =============== DONE WITH MIGRATION ================ 2.19448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.614 LDB: Largest compute 3057 load 0.024122 is 10.7% of average load 0.225643 LDB: Average compute 0.007619 is 3.4% of average load 0.225643 LDB: TIME 2.61624 LOAD: AVG 0.225643 MAX 0.418798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.39 MB LDB: TIME 2.62562 LOAD: AVG 0.225643 MAX 0.270745 PROXIES: TOTAL 1024 MAXPE 17 MAXPATCH 17 TorusLB MEM: 3327.39 MB LDB: ============== END OF LOAD BALANCING =============== 2.63289 LDB: =============== DONE WITH MIGRATION ================ 2.63746 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0130278 s/step 0.0753923 days/ns 3351.39 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.00992 LDB: Largest compute 163 load 0.033863 is 11.8% of average load 0.287068 LDB: Average compute 0.009936 is 3.5% of average load 0.287068 LDB: TIME 3.0121 LOAD: AVG 0.287068 MAX 0.365428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3357.39 MB LDB: TIME 3.01414 LOAD: AVG 0.287068 MAX 0.365428 PROXIES: TOTAL 1024 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3357.39 MB LDB: TIME 3.05502 LOAD: AVG 0.287068 MAX 0.302859 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3357.39 MB LDB: ============== END OF LOAD BALANCING =============== 3.0595 LDB: =============== DONE WITH MIGRATION ================ 3.06291 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00929785 s/step 0.053807 days/ns 3381.39 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.42225 LDB: Largest compute 3192 load 0.034513 is 11.7% of average load 0.293876 LDB: Average compute 0.010053 is 3.4% of average load 0.293876 LDB: TIME 3.42438 LOAD: AVG 0.293876 MAX 0.342443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3417.39 MB LDB: TIME 3.42659 LOAD: AVG 0.293876 MAX 0.342443 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3417.39 MB LDB: TIME 3.43618 LOAD: AVG 0.293876 MAX 0.309988 PROXIES: TOTAL 1149 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3417.39 MB LDB: ============== END OF LOAD BALANCING =============== 3.43849 LDB: =============== DONE WITH MIGRATION ================ 3.44061 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00890383 s/step 0.0515268 days/ns 3417.39 MB memory Info: Benchmark time: 128 CPUs 0.00823424 s/step 0.0476519 days/ns 3429.39 MB memory Info: Benchmark time: 128 CPUs 0.00824252 s/step 0.0476998 days/ns 3435.39 MB memory REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -1109.03 -383.379 261.544 -383.379 -1160.02 227.058 261.544 227.058 910.73 GPRESSURE: 500 -879.367 -346.484 348.42 -310.228 -837.752 98.1764 425.667 347.873 952.115 PRESSAVG: 500 -907.799 -80.9963 -20.1152 -80.9963 -976.3 -59.3608 -20.1152 -59.3608 -5.93754 GPRESSAVG: 500 -906.423 -81.1916 -20.7174 -82.203 -976.301 -59.1331 -21.8671 -58.6059 -6.14141 TIMING: 500 CPU: 4.76099, 0.00942599/step Wall: 4.76099, 0.00942599/step, 0.260524 hours remaining, 3604.312500 MB of memory in use. ENERGY: 500 1560.2464 8743.8367 6573.6621 71.1706 -72301.8753 336.5059 0.0000 0.0000 21885.8042 -33130.6494 309.3315 -55016.4536 -31115.8524 210.7326 -452.7751 -255.0014 317709.6110 -630.0122 -629.6218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 3604.312 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3604.312 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -227.432 -266.774 18.7001 -266.774 -817.138 330.737 18.7001 330.737 59.9522 GPRESSURE: 1000 63.3092 -285.236 -4.97401 -105.384 -738.228 321.376 -95.4067 291.316 -134.778 PRESSAVG: 1000 -504.831 0.666206 60.2703 0.666206 -516.695 -15.2109 60.2703 -15.2109 -10.7433 GPRESSAVG: 1000 -507.907 -0.868576 59.3238 0.608093 -519.648 -14.6772 62.5357 -18.1264 -10.3182 TIMING: 1000 CPU: 9.06665, 0.00861132/step Wall: 9.06665, 0.00861132/step, 0.236811 hours remaining, 3640.714844 MB of memory in use. ENERGY: 1000 1788.2388 10121.1702 6797.9491 84.3072 -69127.0272 -198.6306 0.0000 0.0000 21889.9188 -28644.0737 309.3896 -50533.9925 -28031.5624 287.6992 -328.2060 -269.8990 318061.3354 -344.0898 -345.9578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 3640.715 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3640.715 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 346.936 -93.3424 42.5926 -93.3424 -153.652 5.03493 42.5926 5.03493 -385.038 GPRESSURE: 1500 193.875 -125.889 -10.0893 -246.299 -16.6151 -212.964 67.6114 -92.6637 -302.256 PRESSAVG: 1500 -348.398 -18.4473 -2.34405 -18.4473 -332.846 31.7064 -2.34405 31.7064 -1.4519 GPRESSAVG: 1500 -349.234 -17.3101 -2.5696 -20.2595 -329.555 28.9327 -3.42573 30.599 -1.29781 TIMING: 1500 CPU: 13.6274, 0.00912151/step Wall: 13.6274, 0.00912151/step, 0.249575 hours remaining, 3670.714844 MB of memory in use. ENERGY: 1500 1900.7789 10365.2875 6883.1729 77.2015 -68403.2312 -309.5281 0.0000 0.0000 21942.7992 -27543.5193 310.1370 -49486.3184 -27254.8973 304.6301 -63.9180 -41.6655 315117.1660 -227.5654 -226.6956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.030 seconds, 3670.715 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3670.715 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 17.262 LDB: ============== END OF LOAD BALANCING =============== 17.2622 LDB: =============== DONE WITH MIGRATION ================ 17.2631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.6419 LDB: Largest compute 454 load 0.040004 is 13.7% of average load 0.292499 LDB: Average compute 0.010031 is 3.4% of average load 0.292499 LDB: TIME 17.6443 LOAD: AVG 0.292499 MAX 0.368356 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.71 MB LDB: TIME 17.6464 LOAD: AVG 0.292499 MAX 0.368356 PROXIES: TOTAL 1149 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3670.71 MB LDB: TIME 17.6617 LOAD: AVG 0.292499 MAX 0.308524 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3670.71 MB LDB: ============== END OF LOAD BALANCING =============== 17.6644 LDB: =============== DONE WITH MIGRATION ================ 17.6672 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3682.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3682.984 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -187.616 69.916 -41.2852 69.916 -143.588 322.764 -41.2852 322.764 516.592 GPRESSURE: 2000 -203.296 7.20729 -47.7608 -116.784 -130.584 0.576522 -114.456 360.492 555.447 PRESSAVG: 2000 -226.276 -1.50128 -15.5399 -1.50128 -335.359 38.8518 -15.5399 38.8518 -1.22147 GPRESSAVG: 2000 -224.883 -2.91897 -14.2306 -1.50398 -333.9 40.044 -15.6917 36.4713 -1.59353 TIMING: 2000 CPU: 18.1795, 0.00910426/step Wall: 18.1795, 0.00910426/step, 0.247838 hours remaining, 3682.984375 MB of memory in use. ENERGY: 2000 1825.8508 10307.5350 6886.3676 90.3328 -67702.4055 -614.5241 0.0000 0.0000 21940.1588 -27266.6846 310.0997 -49206.8433 -26999.9823 307.7451 61.7962 73.8557 313989.4229 -187.6188 -186.7921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 184.909 64.7485 28.9357 64.7485 -488.12 -107.161 28.9357 -107.161 -54.5528 GPRESSURE: 2500 188.028 64.4898 -28.4167 -212.262 -478.239 -174.712 77.1682 -180.379 -29.2469 PRESSAVG: 2500 -163.891 22.2255 -29.1512 22.2255 -243.329 -1.39961 -29.1512 -1.39961 4.28821 GPRESSAVG: 2500 -162.295 22.8848 -28.0793 20.6187 -242.487 -0.641702 -29.2317 -1.61988 4.41413 TIMING: 2500 CPU: 22.3957, 0.00843231/step Wall: 22.3957, 0.00843231/step, 0.228375 hours remaining, 3688.984375 MB of memory in use. ENERGY: 2500 1878.8233 10347.4789 6916.9445 95.6310 -67621.8265 -629.9626 0.0000 0.0000 22037.3244 -26975.5870 311.4730 -49012.9114 -26807.6299 310.2945 -119.2548 -106.4860 314669.0085 -134.3106 -133.4558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3688.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 3688.984 MB of memory in use WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.011 seconds, 3694.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 66.2701 -182.894 -81.3477 -182.894 9.51355 -176.09 -81.3477 -176.09 172.358 GPRESSURE: 3000 137.733 -130.106 -6.24199 -345.572 -37.3303 -224.343 -369.653 -102.698 159.489 PRESSAVG: 3000 -185.906 -23.6015 -24.6329 -23.6015 -280.795 65.0701 -24.6329 65.0701 11.5622 GPRESSAVG: 3000 -188.499 -23.2308 -25.0953 -23.9783 -279.852 66.7593 -24.7186 64.4629 10.5788 TIMING: 3000 CPU: 26.6934, 0.00859542/step Wall: 26.6934, 0.00859542/step, 0.231599 hours remaining, 3694.984375 MB of memory in use. ENERGY: 3000 1845.5917 10304.3225 6929.8227 85.9551 -67615.6151 -569.1181 0.0000 0.0000 21946.7974 -27072.2438 310.1935 -49019.0412 -26844.0620 310.9540 82.7138 86.6306 313758.5409 -151.7127 -152.5910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.0034 LDB: ============== END OF LOAD BALANCING =============== 31.0036 LDB: =============== DONE WITH MIGRATION ================ 31.0046 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.3635 LDB: Largest compute 128 load 0.042853 is 14.5% of average load 0.295900 LDB: Average compute 0.010124 is 3.4% of average load 0.295900 LDB: TIME 31.3666 LOAD: AVG 0.2959 MAX 0.356928 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.98 MB LDB: TIME 31.3682 LOAD: AVG 0.2959 MAX 0.356928 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3694.98 MB LDB: TIME 31.3778 LOAD: AVG 0.2959 MAX 0.312063 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3694.98 MB LDB: ============== END OF LOAD BALANCING =============== 31.3799 LDB: =============== DONE WITH MIGRATION ================ 31.3828 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 -432.674 52.2747 -235.02 52.2747 -62.7211 106.468 -235.02 106.468 160.248 GPRESSURE: 3500 -439.632 219.703 -194.212 48.5812 -48.7528 55.1385 -163.991 -102.185 173.803 PRESSAVG: 3500 -132.843 -73.2043 36.4547 -73.2043 -101.7 58.7516 36.4547 58.7516 10.0988 GPRESSAVG: 3500 -130.678 -74.8462 37.3341 -73.5974 -101.678 58.8761 34.8971 57.1397 10.0547 TIMING: 3500 CPU: 31.046, 0.00870513/step Wall: 31.046, 0.00870513/step, 0.233346 hours remaining, 3700.984375 MB of memory in use. ENERGY: 3500 1826.6458 10364.0196 6906.8479 82.5211 -67650.9019 -562.2450 0.0000 0.0000 21873.0282 -27160.0843 309.1509 -49033.1125 -27001.5673 311.7993 -111.7158 -104.8606 313129.6871 -74.8145 -74.1005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.004 seconds, 3700.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 -161.048 -206.706 62.8034 -206.706 -251.564 252.452 62.8034 252.452 -840.543 GPRESSURE: 4000 -10.6858 -71.8194 248.975 -169.091 -417.077 193.829 -31.3751 303.991 -744.048 PRESSAVG: 4000 -57.9516 10.665 55.8647 10.665 -95.0217 27.9156 55.8647 27.9156 -2.74451 GPRESSAVG: 4000 -57.188 10.3598 56.4178 11.4916 -96.7334 28.1429 56.5633 29.4794 -2.27121 TIMING: 4000 CPU: 35.2509, 0.00840984/step Wall: 35.2509, 0.00840984/step, 0.224263 hours remaining, 3706.984375 MB of memory in use. ENERGY: 4000 1975.7307 10390.2445 6950.3394 88.0393 -67594.3758 -765.9361 0.0000 0.0000 22110.2864 -26845.6716 312.5043 -48955.9580 -26574.8379 310.6030 -417.7182 -390.6035 313246.5802 -51.9059 -52.0642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3706.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 154.183 -88.5726 -138.088 -88.5726 -246.715 248.691 -138.088 248.691 119.385 GPRESSURE: 4500 68.6106 -3.06991 14.6541 -11.5839 -162.752 394.567 -111.827 343.771 81.6982 PRESSAVG: 4500 -79.8784 -8.3024 -14.3131 -8.3024 -157.407 79.2192 -14.3131 79.2192 13.4473 GPRESSAVG: 4500 -80.2901 -7.83579 -14.5739 -6.4651 -155.551 79.9859 -15.5118 76.496 12.0452 TIMING: 4500 CPU: 39.4669, 0.00843196/step Wall: 39.4669, 0.00843196/step, 0.223681 hours remaining, 3712.984375 MB of memory in use. ENERGY: 4500 1937.1236 10513.2996 6873.1656 81.4092 -67711.1810 -629.0916 0.0000 0.0000 21746.8281 -27188.4465 307.3672 -48935.2746 -27183.3330 312.9602 8.9510 -4.1476 313785.0443 -74.6126 -74.5987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3712.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 44.5175 LDB: ============== END OF LOAD BALANCING =============== 44.5176 LDB: =============== DONE WITH MIGRATION ================ 44.5186 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.8577 LDB: Largest compute 454 load 0.040852 is 13.7% of average load 0.297416 LDB: Average compute 0.010165 is 3.4% of average load 0.297416 LDB: TIME 44.86 LOAD: AVG 0.297416 MAX 0.332473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.98 MB LDB: TIME 44.8624 LOAD: AVG 0.297416 MAX 0.332473 PROXIES: TOTAL 1156 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3712.98 MB LDB: TIME 44.8668 LOAD: AVG 0.297416 MAX 0.313744 PROXIES: TOTAL 1150 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3712.98 MB LDB: ============== END OF LOAD BALANCING =============== 44.8688 LDB: =============== DONE WITH MIGRATION ================ 44.871 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 199.2 133.919 311.294 133.919 -248.051 301.258 311.294 301.258 -41.0415 GPRESSURE: 5000 332.367 90.9709 141.981 174.949 -230.698 177.788 377.657 87.5146 -206.22 PRESSAVG: 5000 0.495811 -50.6339 -52.6965 -50.6339 -69.3549 71.0875 -52.6965 71.0875 -3.15695 GPRESSAVG: 5000 1.08037 -50.9746 -50.9207 -48.158 -69.2216 71.2389 -54.2367 72.25 -3.79724 TIMING: 5000 CPU: 43.6988, 0.00846391/step Wall: 43.6988, 0.00846391/step, 0.223353 hours remaining, 3718.984375 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: 5000 1838.4383 10346.9556 6969.0412 80.2763 -67874.1949 -558.5841 0.0000 0.0000 21792.1385 -27405.9292 308.0076 -49198.0677 -27267.8073 309.8854 -29.9643 -34.8507 312564.7889 -24.0053 -23.9795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.004 seconds, 3718.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 265.699 246.213 -421.252 246.213 -51.158 225.851 -421.252 225.851 -213.772 GPRESSURE: 5500 294.552 182.305 -226.587 87.6913 -66.0995 135.704 -167.506 122.911 -138.521 PRESSAVG: 5500 -26.3206 -21.7821 -28.7859 -21.7821 -26.659 30.3177 -28.7859 30.3177 1.3605 GPRESSAVG: 5500 -27.1811 -20.8111 -27.368 -21.2735 -26.5615 31.1484 -29.0301 29.1284 0.786598 TIMING: 5500 CPU: 47.9377, 0.00847772/step Wall: 47.9377, 0.00847772/step, 0.22254 hours remaining, 3718.984375 MB of memory in use. ENERGY: 5500 1870.0133 10518.4419 6920.3475 96.1950 -67907.7789 -476.9907 0.0000 0.0000 21937.4562 -27042.3157 310.0615 -48979.7719 -26877.4923 310.1720 0.2561 29.9773 313390.6722 -17.2064 -17.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -420.903 -13.6865 135.922 -13.6865 287.481 188.596 135.922 188.596 759.492 GPRESSURE: 6000 -307.541 -148.612 123.723 100.963 213.984 119.113 67.6695 288.352 752.005 PRESSAVG: 6000 -143.72 -24.8408 -2.54091 -24.8408 -68.054 38.0794 -2.54091 38.0794 -8.32276 GPRESSAVG: 6000 -142.298 -24.8626 -3.76121 -25.8896 -69.7367 38.3867 -4.93297 37.3025 -10.0726 TIMING: 6000 CPU: 52.1581, 0.00844082/step Wall: 52.1581, 0.00844082/step, 0.220399 hours remaining, 3724.984375 MB of memory in use. ENERGY: 6000 1858.2168 10352.4820 6918.3063 75.2171 -67804.4904 -486.0896 0.0000 0.0000 21747.0696 -27339.2882 307.3706 -49086.3578 -27310.5643 312.1430 208.6897 219.4827 311724.5188 -73.3655 -74.0356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -8.83996 419.443 -42.31 419.443 -467.783 -116.725 -42.31 -116.725 203.009 GPRESSURE: 6500 29.8135 393.838 26.7989 521.183 -368.346 144.607 73.9516 61.5968 173.35 PRESSAVG: 6500 -2.4078 -9.56127 56.9117 -9.56127 -28.4115 17.3241 56.9117 17.3241 10.3754 GPRESSAVG: 6500 -1.45211 -12.374 58.3864 -7.6724 -27.0995 18.1971 53.9481 17.4437 11.1936 TIMING: 6500 CPU: 56.4014, 0.00848671/step Wall: 56.4014, 0.00848671/step, 0.220419 hours remaining, 3742.984375 MB of memory in use. ENERGY: 6500 1862.6857 10406.8279 6854.2486 76.8481 -67987.8626 -565.4972 0.0000 0.0000 21853.4323 -27499.3173 308.8739 -49352.7496 -27313.0617 310.4267 -91.2048 -55.0609 310887.6380 -6.8146 -5.7860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 58.0963 LDB: ============== END OF LOAD BALANCING =============== 58.0965 LDB: =============== DONE WITH MIGRATION ================ 58.0982 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.4377 LDB: Largest compute 128 load 0.044827 is 15.0% of average load 0.298798 LDB: Average compute 0.010205 is 3.4% of average load 0.298798 LDB: TIME 58.4401 LOAD: AVG 0.298798 MAX 0.333454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.98 MB LDB: TIME 58.4426 LOAD: AVG 0.298798 MAX 0.333454 PROXIES: TOTAL 1150 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.98 MB LDB: TIME 58.4489 LOAD: AVG 0.298798 MAX 0.315178 PROXIES: TOTAL 1145 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.98 MB LDB: ============== END OF LOAD BALANCING =============== 58.4514 LDB: =============== DONE WITH MIGRATION ================ 58.4539 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 204.661 -327.083 -404.751 -327.083 -155.334 266.901 -404.751 266.901 286.654 GPRESSURE: 7000 244.36 -338.503 -419.903 -331.673 -76.5505 400.191 -468.378 175.898 160.184 PRESSAVG: 7000 -14.2709 -52.1651 -2.16994 -52.1651 12.9331 -19.842 -2.16994 -19.842 18.4997 GPRESSAVG: 7000 -13.451 -51.7839 -3.23319 -49.8565 13.6154 -20.9773 -3.85649 -22.321 18.9129 TIMING: 7000 CPU: 61.5102, 0.0102176/step Wall: 61.5102, 0.0102176/step, 0.263954 hours remaining, 3748.984375 MB of memory in use. ENERGY: 7000 1892.1625 10284.9743 6849.5496 85.7968 -67913.4186 -583.8414 0.0000 0.0000 21911.8724 -27472.9043 309.6999 -49384.7767 -27311.7649 310.6101 111.9936 109.3310 310861.7341 5.7206 6.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 -184 -516.118 250.761 -516.118 -239.703 228.811 250.761 228.811 1094.16 GPRESSURE: 7500 -19.5165 -454.015 16.4342 -457.167 -201.577 338.389 286.031 143.889 921.083 PRESSAVG: 7500 -22.6656 -32.216 34.2743 -32.216 -50.3792 -9.98355 34.2743 -9.98355 -2.85317 GPRESSAVG: 7500 -22.7635 -29.0696 33.2021 -34.1734 -51.7206 -13.7645 36.1579 -8.48724 -3.03547 TIMING: 7500 CPU: 65.7291, 0.00843776/step Wall: 65.7291, 0.00843776/step, 0.216804 hours remaining, 3748.984375 MB of memory in use. ENERGY: 7500 1885.4883 10337.0361 6921.6222 91.5524 -68133.3573 -439.3686 0.0000 0.0000 21911.2028 -27425.8242 309.6905 -49337.0269 -27274.0638 310.3320 223.4843 233.3297 310457.9015 -25.2993 -25.8399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 -62.494 -187.114 -83.4011 -187.114 -770.366 225.358 -83.4011 225.358 -542.295 GPRESSURE: 8000 -149.385 -66.4058 -179.521 -273.081 -553.292 219.72 -185.03 190.978 -525.037 PRESSAVG: 8000 29.5614 -27.8127 12.107 -27.8127 -61.8193 22.7344 12.107 22.7344 11.5604 GPRESSAVG: 8000 29.307 -25.0266 11.8809 -29.1613 -60.7486 22.8909 11.9246 22.3378 11.5508 TIMING: 8000 CPU: 69.981, 0.0085037/step Wall: 69.981, 0.0085037/step, 0.217317 hours remaining, 3754.984375 MB of memory in use. ENERGY: 8000 1810.7275 10383.5169 6883.9409 80.7071 -67944.3751 -645.0811 0.0000 0.0000 21965.2586 -27465.3052 310.4545 -49430.5638 -27264.3470 310.2037 -458.3850 -409.2380 311359.7553 -6.8991 -6.6303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 72.5267 LDB: ============== END OF LOAD BALANCING =============== 72.5268 LDB: =============== DONE WITH MIGRATION ================ 72.5278 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.8704 LDB: Largest compute 1546 load 0.041479 is 13.9% of average load 0.298676 LDB: Average compute 0.010205 is 3.4% of average load 0.298676 LDB: TIME 72.8728 LOAD: AVG 0.298676 MAX 0.326226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.98 MB LDB: TIME 72.8754 LOAD: AVG 0.298676 MAX 0.326226 PROXIES: TOTAL 1145 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3754.98 MB LDB: TIME 72.8796 LOAD: AVG 0.298676 MAX 0.315053 PROXIES: TOTAL 1145 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3754.98 MB LDB: ============== END OF LOAD BALANCING =============== 72.8821 LDB: =============== DONE WITH MIGRATION ================ 72.8839 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 -278.999 -194.66 -124.728 -194.66 -114.148 582.485 -124.728 582.485 -411.011 GPRESSURE: 8500 -192.219 -239.446 -7.17947 -107.385 -41.1009 474.712 -20.2745 536.41 -542.694 PRESSAVG: 8500 -74.4632 16.6871 -80.534 16.6871 -128.575 -14.1619 -80.534 -14.1619 8.39305 GPRESSAVG: 8500 -75.2175 18.3935 -80.5845 17.2546 -130.958 -11.7197 -79.4352 -13.0627 9.66794 TIMING: 8500 CPU: 74.2369, 0.00851183/step Wall: 74.2369, 0.00851183/step, 0.216342 hours remaining, 3760.984375 MB of memory in use. ENERGY: 8500 1806.7819 10178.3427 6977.2511 89.2389 -67793.2927 -900.2678 0.0000 0.0000 21921.6207 -27720.3252 309.8377 -49641.9459 -27603.3391 309.7046 -268.0526 -258.6712 310941.8991 -64.8817 -65.5025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 73.1778 123.718 -220.207 123.718 23.8989 -304.977 -220.207 -304.977 748.201 GPRESSURE: 9000 305.531 -23.4069 -259.015 21.3256 3.4079 -402.713 -292.119 -74.3025 556.163 PRESSAVG: 9000 -167.31 -66.2368 7.70656 -66.2368 -129.813 -58.3292 7.70656 -58.3292 -7.77328 GPRESSAVG: 9000 -166.617 -64.0657 6.10254 -67.41 -130.005 -58.3469 9.48638 -61.8186 -8.16246 TIMING: 9000 CPU: 78.466, 0.00845825/step Wall: 78.466, 0.00845825/step, 0.213806 hours remaining, 3766.984375 MB of memory in use. ENERGY: 9000 1835.5240 10250.8736 6874.4658 72.3856 -67864.8892 -715.3087 0.0000 0.0000 22117.0395 -27429.9094 312.5997 -49546.9489 -27163.4073 309.1152 281.7592 288.3674 311097.3099 -101.6322 -101.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 -143.082 -100.493 188.104 -100.493 -454.051 104.455 188.104 104.455 -573.254 GPRESSURE: 9500 -224.926 -44.0903 211.139 -67.1061 -467.194 55.9803 -39.2085 302.059 -442.012 PRESSAVG: 9500 30.8463 -21.1269 15.5425 -21.1269 -30.3544 -14.4769 15.5425 -14.4769 7.79615 GPRESSAVG: 9500 31.7799 -23.3043 15.2477 -20.0905 -30.632 -15.8458 15.9267 -14.7482 7.41902 TIMING: 9500 CPU: 82.7066, 0.00848109/step Wall: 82.7066, 0.00848109/step, 0.213205 hours remaining, 3766.984375 MB of memory in use. ENERGY: 9500 1886.9208 10320.7105 6852.6073 79.8492 -67811.5386 -511.9262 0.0000 0.0000 21832.9253 -27350.4516 308.5841 -49183.3769 -27263.7034 311.6315 -390.1290 -378.0439 311329.3358 2.7627 2.8556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 86.573 LDB: ============== END OF LOAD BALANCING =============== 86.5732 LDB: =============== DONE WITH MIGRATION ================ 86.5747 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.9169 LDB: Largest compute 3195 load 0.042686 is 14.3% of average load 0.299321 LDB: Average compute 0.010214 is 3.4% of average load 0.299321 LDB: TIME 86.9201 LOAD: AVG 0.299321 MAX 0.332639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.98 MB LDB: TIME 86.9226 LOAD: AVG 0.299321 MAX 0.332639 PROXIES: TOTAL 1145 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3766.98 MB LDB: TIME 86.9268 LOAD: AVG 0.299321 MAX 0.315514 PROXIES: TOTAL 1143 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3766.98 MB LDB: ============== END OF LOAD BALANCING =============== 86.9288 LDB: =============== DONE WITH MIGRATION ================ 86.9312 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 299.52 62.1995 23.3908 62.1995 112.922 -89.8871 23.3908 -89.8871 186.953 GPRESSURE: 10000 403.579 108.824 -48.4231 151.259 32.9264 -232.175 -133.24 -82.9368 249.122 PRESSAVG: 10000 15.3802 -3.73718 39.3552 -3.73718 -130.847 -10.9712 39.3552 -10.9712 2.80553 GPRESSAVG: 10000 14.2738 -4.69037 39.6486 -2.98666 -131.816 -11.4486 37.2878 -10.7507 1.58301 TIMING: 10000 CPU: 87.4508, 0.0094885/step Wall: 87.4508, 0.0094885/step, 0.237213 hours remaining, 3772.984375 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: 10000 1867.5231 10374.5452 6886.8757 91.4989 -67753.3594 -711.0407 0.0000 0.0000 21904.2379 -27339.7193 309.5920 -49243.9572 -27143.7537 309.3656 199.7980 228.5427 310709.8730 -37.5536 -38.6532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 155.848 -2.69013 185.492 -2.69013 -165.767 41.2872 185.492 41.2872 520.958 GPRESSURE: 10500 244.303 166.222 221.994 -183.698 -274.867 -14.1846 179.462 48.7565 545.065 PRESSAVG: 10500 -97.6291 -29.3267 35.0133 -29.3267 -63.4441 -23.9291 35.0133 -23.9291 8.76375 GPRESSAVG: 10500 -97.1042 -27.4066 35.6487 -30.6228 -62.8308 -23.4174 36.6463 -21.7147 8.37071 TIMING: 10500 CPU: 91.6896, 0.0084776/step Wall: 91.6896, 0.0084776/step, 0.210762 hours remaining, 3772.984375 MB of memory in use. ENERGY: 10500 1896.6741 10282.1868 6890.7372 77.3495 -68268.7538 -351.4491 0.0000 0.0000 21895.7039 -27577.5515 309.4714 -49473.2554 -27466.4540 310.0261 170.3465 171.5003 310159.6187 -50.7698 -50.5214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 -94.384 261.898 -44.8533 261.898 164.165 -246.781 -44.8533 -246.781 -551.382 GPRESSURE: 11000 222.814 303.985 -32.3252 171.416 -35.2703 -99.1192 14.8402 -370.417 -579.651 PRESSAVG: 11000 -22.4334 -14.6662 7.67586 -14.6662 -15.0257 11.5152 7.67586 11.5152 -6.5228 GPRESSAVG: 11000 -21.361 -15.0262 7.31065 -15.9974 -15.0921 12.9628 6.94247 11.393 -7.56766 TIMING: 11000 CPU: 95.9559, 0.00853251/step Wall: 95.9559, 0.00853251/step, 0.210943 hours remaining, 3773.117188 MB of memory in use. ENERGY: 11000 1900.4557 10352.9501 6919.4406 78.5778 -67809.2211 -648.1497 0.0000 0.0000 22035.8902 -27170.0564 311.4528 -49205.9466 -26973.8235 309.8400 -160.5337 -130.7025 311602.9261 -14.6606 -14.6736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 100.185 LDB: ============== END OF LOAD BALANCING =============== 100.186 LDB: =============== DONE WITH MIGRATION ================ 100.187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.528 LDB: Largest compute 128 load 0.044645 is 15.0% of average load 0.298352 LDB: Average compute 0.010217 is 3.4% of average load 0.298352 LDB: TIME 100.531 LOAD: AVG 0.298352 MAX 0.329281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3773.12 MB LDB: TIME 100.532 LOAD: AVG 0.298352 MAX 0.329281 PROXIES: TOTAL 1143 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: TIME 100.538 LOAD: AVG 0.298352 MAX 0.314731 PROXIES: TOTAL 1141 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: ============== END OF LOAD BALANCING =============== 100.54 LDB: =============== DONE WITH MIGRATION ================ 100.543 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 160.937 -257.262 176.488 -257.262 120.081 269.608 176.488 269.608 42.5185 GPRESSURE: 11500 186.448 -273.681 246.828 -215.612 113.46 325.895 126.141 -1.23235 183.147 PRESSAVG: 11500 -27.8038 -11.8431 2.92472 -11.8431 -28.9282 -3.43882 2.92472 -3.43882 4.94717 GPRESSAVG: 11500 -29.1602 -12.6008 1.35098 -7.22728 -29.3855 -2.88604 3.66723 -0.625565 5.51563 TIMING: 11500 CPU: 100.216, 0.00852104/step Wall: 100.216, 0.00852104/step, 0.209476 hours remaining, 3773.117188 MB of memory in use. ENERGY: 11500 1903.3057 10319.5426 6905.0839 74.5754 -68046.3943 -395.4483 0.0000 0.0000 21939.7964 -27299.5387 310.0946 -49239.3350 -27113.0618 310.6644 107.8454 161.0180 310568.5250 -17.2616 -17.6767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 9.43757 468.842 -69.4236 468.842 -124.389 -207.127 -69.4236 -207.127 -10.5794 GPRESSURE: 12000 -137.453 506.502 -92.5189 470.441 -128.147 -7.96517 -108.441 -74.6002 118.626 PRESSAVG: 12000 40.6875 -12.7314 -4.03618 -12.7314 65.3508 15.4194 -4.03618 15.4194 -0.169516 GPRESSAVG: 12000 40.0334 -14.3157 -6.34033 -14.188 65.684 16.0961 -4.36894 16.6599 -2.14524 TIMING: 12000 CPU: 104.469, 0.00850614/step Wall: 104.469, 0.00850614/step, 0.207928 hours remaining, 3773.117188 MB of memory in use. ENERGY: 12000 1835.8457 10344.2980 6975.5968 79.8020 -67737.0223 -621.9002 0.0000 0.0000 21787.5233 -27335.8567 307.9424 -49123.3800 -27307.2555 311.7374 -41.8435 -48.9916 310196.2211 35.2896 34.5241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -265.489 -168.616 -172.896 -168.616 -246.942 121.11 -172.896 121.11 -321.952 GPRESSURE: 12500 -170.867 -168.103 -291.258 2.42192 -343.837 91.5525 46.368 214.669 -258.775 PRESSAVG: 12500 -4.05115 39.987 -8.56098 39.987 -65.7652 6.81686 -8.56098 6.81686 10.8042 GPRESSAVG: 12500 -3.60079 41.4027 -8.22936 40.0532 -65.6577 4.34278 -8.99585 5.17246 8.42248 TIMING: 12500 CPU: 108.77, 0.00860047/step Wall: 108.77, 0.00860047/step, 0.209039 hours remaining, 3773.117188 MB of memory in use. ENERGY: 12500 1921.3915 10262.9254 6928.6302 85.4843 -67727.9420 -641.5419 0.0000 0.0000 22058.2270 -27112.8254 311.7685 -49171.0525 -26821.0912 309.5799 -278.1276 -257.8262 311302.0817 -19.6707 -20.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 113.863 LDB: ============== END OF LOAD BALANCING =============== 113.863 LDB: =============== DONE WITH MIGRATION ================ 113.864 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.2 LDB: Largest compute 128 load 0.053027 is 17.8% of average load 0.298299 LDB: Average compute 0.010224 is 3.4% of average load 0.298299 LDB: TIME 114.203 LOAD: AVG 0.298299 MAX 0.327472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3773.12 MB LDB: TIME 114.205 LOAD: AVG 0.298299 MAX 0.327472 PROXIES: TOTAL 1141 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: TIME 114.209 LOAD: AVG 0.298299 MAX 0.314703 PROXIES: TOTAL 1141 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3773.12 MB LDB: ============== END OF LOAD BALANCING =============== 114.212 LDB: =============== DONE WITH MIGRATION ================ 114.214 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -232.429 37.6889 -152.931 37.6889 673.627 -31.66 -152.931 -31.66 224.033 GPRESSURE: 13000 -113.179 3.57439 -116.603 -48.5546 695.218 -80.499 -173.383 -192.891 159.087 PRESSAVG: 13000 37.9993 -5.55925 59.923 -5.55925 21.9182 -32.6067 59.923 -32.6067 1.74113 GPRESSAVG: 13000 39.1859 -5.60874 60.427 -5.90777 22.7842 -31.8548 60.9106 -33.9877 1.27403 TIMING: 13000 CPU: 113.04, 0.0085416/step Wall: 113.04, 0.0085416/step, 0.206422 hours remaining, 3773.117188 MB of memory in use. ENERGY: 13000 1897.2221 10328.6714 6861.2623 93.9869 -67848.7270 -621.5769 0.0000 0.0000 21997.8053 -27291.3559 310.9145 -49289.1612 -27162.0353 311.7103 221.7438 247.0422 310216.0167 20.5529 21.0814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 178.186 395.817 711.756 395.817 -268.118 -306.068 711.756 -306.068 272.458 GPRESSURE: 13500 204.205 249.283 589.105 449.104 -290.179 -255.348 753.372 -136.525 295.139 PRESSAVG: 13500 17.8701 -12.2342 27.0644 -12.2342 -20.9443 -75.5149 27.0644 -75.5149 -3.26284 GPRESSAVG: 13500 17.238 -10.2346 29.0736 -13.579 -22.1239 -74.5748 26.2788 -77.6923 -1.36778 TIMING: 13500 CPU: 117.272, 0.00846242/step Wall: 117.272, 0.00846242/step, 0.203333 hours remaining, 3785.117188 MB of memory in use. ENERGY: 13500 1844.8233 10338.9258 6927.3438 69.1038 -68168.7250 -427.6174 0.0000 0.0000 21945.0082 -27471.1375 310.1683 -49416.1457 -27320.3995 310.4081 60.8418 69.7216 310968.0343 -2.1124 -2.0846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 389.504 43.1361 -236.23 43.1361 -170.69 32.705 -236.23 32.705 871.453 GPRESSURE: 14000 257.009 -10.761 -241.408 -36.8822 70.8127 198.803 -56.051 5.31265 797.414 PRESSAVG: 14000 -33.4875 8.60612 58.4644 8.60612 -33.1968 13.3882 58.4644 13.3882 -1.25037 GPRESSAVG: 14000 -35.6911 9.76941 60.3067 8.53973 -32.8165 14.297 59.1564 13.746 1.68065 TIMING: 14000 CPU: 121.543, 0.00854206/step Wall: 121.543, 0.00854206/step, 0.20406 hours remaining, 3785.117188 MB of memory in use. ENERGY: 14000 1892.6064 10337.7172 6900.8836 93.2245 -68029.7844 -502.4281 0.0000 0.0000 22002.0569 -27305.7239 310.9746 -49307.7808 -27108.7958 310.3799 363.4226 375.0786 311016.6819 -22.6449 -22.2757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 69.9846 -3.22681 2.37268 -3.22681 15.5246 -49.8944 2.37268 -49.8944 -152.849 GPRESSURE: 14500 193.836 -180.379 151.398 -14.8906 -18.8933 -3.02396 -108.673 -141.571 -231.877 PRESSAVG: 14500 10.3227 -7.98148 5.67165 -7.98148 105.471 -18.5004 5.67165 -18.5004 12.3679 GPRESSAVG: 14500 11.0627 -5.26571 5.52625 -8.14196 106.36 -20.5414 6.29099 -14.5366 11.4921 TIMING: 14500 CPU: 125.819, 0.00855285/step Wall: 125.819, 0.00855284/step, 0.20313 hours remaining, 3785.117188 MB of memory in use. ENERGY: 14500 1888.0328 10332.8058 6892.4538 82.8169 -67879.1468 -654.7393 0.0000 0.0000 22069.8683 -27267.9085 311.9330 -49337.7768 -26995.5355 309.8799 -22.4465 -18.9782 310689.9946 42.7204 42.9716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 127.514 LDB: ============== END OF LOAD BALANCING =============== 127.515 LDB: =============== DONE WITH MIGRATION ================ 127.516 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.86 LDB: Largest compute 128 load 0.053428 is 17.9% of average load 0.298389 LDB: Average compute 0.010220 is 3.4% of average load 0.298389 LDB: TIME 127.863 LOAD: AVG 0.298389 MAX 0.325082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 127.865 LOAD: AVG 0.298389 MAX 0.325082 PROXIES: TOTAL 1141 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 127.869 LOAD: AVG 0.298389 MAX 0.314801 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 127.872 LDB: =============== DONE WITH MIGRATION ================ 127.875 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 15000 TO 310 KELVIN. PRESSURE: 15000 126.408 -154.19 142.499 -154.19 59.2053 -86.1434 142.499 -86.1434 -617.653 GPRESSURE: 15000 177.2 -233.931 68.5133 -209.074 26.5024 -215.589 238.161 -114.938 -572.357 PRESSAVG: 15000 -35.9204 -12.5094 -0.540381 -12.5094 -80.9494 31.2026 -0.540381 31.2026 17.2299 GPRESSAVG: 15000 -35.418 -13.8982 -0.173532 -11.8506 -80.9869 29.8368 0.368307 29.215 18.8356 TIMING: 15000 CPU: 130.11, 0.00858176/step Wall: 130.11, 0.00858177/step, 0.202625 hours remaining, 3785.117188 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: 15000 1883.2654 10332.1164 6903.1084 84.0060 -67791.4958 -639.5271 0.0000 0.0000 21768.9875 -27459.5392 307.6804 -49228.5267 -27301.8994 310.5382 -144.0132 -122.8849 309738.4255 -33.2133 -32.5231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 311.794 160.008 -37.6626 160.008 253.337 215.963 -37.6626 215.963 -141.818 GPRESSURE: 15500 347.55 26.7465 -162.53 292.408 131.849 74.0164 173.741 347.533 -75.2473 PRESSAVG: 15500 -95.4434 -28.8762 31.5373 -28.8762 -66.3413 -40.8257 31.5373 -40.8257 14.6668 GPRESSAVG: 15500 -94.6648 -27.4604 31.9253 -28.9187 -66.6589 -42.1598 32.4436 -43.1689 15.5829 TIMING: 15500 CPU: 134.399, 0.00857829/step Wall: 134.399, 0.00857829/step, 0.201351 hours remaining, 3785.117188 MB of memory in use. ENERGY: 15500 1859.4145 10269.4867 6924.1864 76.6827 -67783.8032 -635.7104 0.0000 0.0000 21856.4558 -27433.2875 308.9167 -49289.7433 -27374.5006 310.2790 141.1041 134.7170 310480.4752 -49.0393 -48.5803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 -274.601 -589.107 148.167 -589.107 -434.477 -163.139 148.167 -163.139 -91.8981 GPRESSURE: 16000 -219.402 -536.968 117.894 -584.061 -460.632 -120.617 224.177 -154.039 -202.457 PRESSAVG: 16000 15.7948 -32.5014 40.8837 -32.5014 -32.0787 -56.761 40.8837 -56.761 6.58337 GPRESSAVG: 16000 15.5606 -31.4252 38.3699 -34.6778 -30.6946 -57.7975 38.4562 -58.179 5.57551 TIMING: 16000 CPU: 138.667, 0.00853582/step Wall: 138.667, 0.00853582/step, 0.199169 hours remaining, 3785.117188 MB of memory in use. ENERGY: 16000 1917.2878 10497.9719 6874.4574 78.0952 -67948.0933 -665.9090 0.0000 0.0000 21821.4665 -27424.7235 308.4221 -49246.1899 -27273.2692 309.7594 -266.9922 -294.1637 310213.5602 -3.2335 -3.1862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 141.223 LDB: ============== END OF LOAD BALANCING =============== 141.223 LDB: =============== DONE WITH MIGRATION ================ 141.224 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.568 LDB: Largest compute 128 load 0.043045 is 14.4% of average load 0.299329 LDB: Average compute 0.010261 is 3.4% of average load 0.299329 LDB: TIME 141.571 LOAD: AVG 0.299329 MAX 0.331882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.12 MB LDB: TIME 141.573 LOAD: AVG 0.299329 MAX 0.331882 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: TIME 141.578 LOAD: AVG 0.299329 MAX 0.315485 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.12 MB LDB: ============== END OF LOAD BALANCING =============== 141.58 LDB: =============== DONE WITH MIGRATION ================ 141.583 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 -155.384 -56.8564 332.053 -56.8564 -216.954 81.0404 332.053 81.0404 -320.769 GPRESSURE: 16500 -336.5 53.981 321.737 -2.45504 -224.759 57.4619 286.181 126.426 -120.012 PRESSAVG: 16500 108.901 -38.3935 -8.37094 -38.3935 69.2764 -17.8403 -8.37094 -17.8403 11.9207 GPRESSAVG: 16500 109.19 -35.7118 -8.27517 -40.7174 71.0983 -20.3946 -10.7876 -15.7582 10.5896 TIMING: 16500 CPU: 142.953, 0.00857279/step Wall: 142.953, 0.00857278/step, 0.198841 hours remaining, 3785.117188 MB of memory in use. ENERGY: 16500 1861.0177 10315.1531 6918.9335 81.1615 -67595.3646 -794.1863 0.0000 0.0000 22065.5284 -27147.7567 311.8717 -49213.2851 -26956.9925 310.9555 -231.0357 -227.0900 311083.0130 63.3660 63.6260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 125.557 -205.81 -355.881 -205.81 -455.377 -208.201 -355.881 -208.201 -107.625 GPRESSURE: 17000 114.213 -199.388 -264.742 -315.593 -330.574 -195.623 -261.66 -273.329 -158.937 PRESSAVG: 17000 21.4426 -5.33335 -3.79914 -5.33335 2.13182 -38.2676 -3.79914 -38.2676 2.24847 GPRESSAVG: 17000 21.4506 -5.44987 -4.53717 -5.0478 1.62015 -39.4858 -4.74835 -37.8701 3.74503 TIMING: 17000 CPU: 147.192, 0.00847772/step Wall: 147.192, 0.00847772/step, 0.195459 hours remaining, 3785.117188 MB of memory in use. ENERGY: 17000 1851.2653 10355.4670 6963.3664 80.9258 -67778.2724 -668.4300 0.0000 0.0000 21785.7114 -27409.9665 307.9168 -49195.6779 -27337.2422 310.6407 -145.8148 -125.0994 310516.1158 8.6076 8.9386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -421.4 -17.2709 -173.595 -17.2709 466.219 -361.193 -173.595 -361.193 17.2306 GPRESSURE: 17500 -221.246 -41.7308 -257.074 138.589 443.75 -235.89 -140.462 -125.867 -8.19094 PRESSAVG: 17500 -15.2976 1.25845 35.1673 1.25845 -106.683 -5.90933 35.1673 -5.90933 2.33097 GPRESSAVG: 17500 -15.9196 2.25886 34.7538 0.0391295 -105.427 -6.26287 34.41 -6.7315 2.10305 TIMING: 17500 CPU: 151.421, 0.00845798/step Wall: 151.421, 0.00845798/step, 0.193829 hours remaining, 3791.117188 MB of memory in use. ENERGY: 17500 1879.8909 10399.0871 6976.3154 95.1971 -68160.1816 -478.8255 0.0000 0.0000 21996.5484 -27291.9681 310.8967 -49288.5166 -27106.7578 309.9449 20.6832 71.4375 310781.6246 -39.8832 -39.7480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 154.798 LDB: ============== END OF LOAD BALANCING =============== 154.799 LDB: =============== DONE WITH MIGRATION ================ 154.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.135 LDB: Largest compute 128 load 0.055337 is 18.6% of average load 0.298056 LDB: Average compute 0.010209 is 3.4% of average load 0.298056 LDB: TIME 155.137 LOAD: AVG 0.298056 MAX 0.324259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 155.14 LOAD: AVG 0.298056 MAX 0.324259 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 155.143 LOAD: AVG 0.298056 MAX 0.314447 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 155.145 LDB: =============== DONE WITH MIGRATION ================ 155.147 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 275.054 56.4532 -16.1651 56.4532 -25.2203 -242.737 -16.1651 -242.737 75.1707 GPRESSURE: 18000 336.121 119.17 180.46 -25.3215 -11.6085 -144.588 46.5487 -164.058 119.358 PRESSAVG: 18000 10.7161 47.3995 -21.8023 47.3995 -17.5573 38.3907 -21.8023 38.3907 7.92911 GPRESSAVG: 18000 12.2402 46.5852 -21.0246 46.3 -15.681 38.0892 -23.4491 37.3384 7.23853 TIMING: 18000 CPU: 155.668, 0.00849313/step Wall: 155.668, 0.00849313/step, 0.193455 hours remaining, 3791.117188 MB of memory in use. ENERGY: 18000 1839.4647 10376.7812 6965.2477 84.1126 -67654.0490 -740.9391 0.0000 0.0000 21737.1777 -27392.2041 307.2308 -49129.3818 -27278.3530 309.7001 108.3349 147.9567 311050.7158 0.3626 1.2659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -392.487 -479.486 -66.8777 -479.486 379.004 171.622 -66.8777 171.622 598.495 GPRESSURE: 18500 -213.539 -559.326 -113.292 -573.311 395.968 64.9123 129.116 242.17 476.161 PRESSAVG: 18500 13.5515 -14.3288 -40.0808 -14.3288 12.8606 -17.9977 -40.0808 -17.9977 21.8713 GPRESSAVG: 18500 14.4367 -14.7003 -41.1937 -10.5798 11.4931 -18.7979 -39.0443 -18.0786 19.0728 TIMING: 18500 CPU: 159.904, 0.00847128/step Wall: 159.904, 0.00847128/step, 0.19178 hours remaining, 3791.117188 MB of memory in use. ENERGY: 18500 1851.9578 10443.0368 6945.1082 81.5476 -67857.5114 -646.7950 0.0000 0.0000 21917.3083 -27265.3477 309.7767 -49182.6560 -26999.2352 309.9714 195.0042 219.5301 310933.6450 16.0944 15.0008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 220.146 -85.9921 -44.7991 -85.9921 -263.405 -98.4705 -44.7991 -98.4705 -560.854 GPRESSURE: 19000 160.981 -329.578 -152.221 -78.6568 -69.5194 -16.2439 -40.7138 69.2592 -564.074 PRESSAVG: 19000 -4.73205 -19.5353 -37.621 -19.5353 12.3915 9.66263 -37.621 9.66263 11.9194 GPRESSAVG: 19000 -3.77034 -19.331 -41.5183 -19.1079 11.5787 9.93707 -38.8941 8.55151 11.9822 TIMING: 19000 CPU: 164.146, 0.00848536/step Wall: 164.146, 0.00848536/step, 0.190921 hours remaining, 3791.117188 MB of memory in use. ENERGY: 19000 1847.2016 10266.5767 6930.5762 84.7168 -67829.0622 -916.4778 0.0000 0.0000 22121.5807 -27494.8881 312.6639 -49616.4688 -27268.8827 309.2102 -201.3708 -157.5375 310823.7528 6.5263 6.5968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 168.37 LDB: ============== END OF LOAD BALANCING =============== 168.37 LDB: =============== DONE WITH MIGRATION ================ 168.371 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.707 LDB: Largest compute 128 load 0.050320 is 16.9% of average load 0.297330 LDB: Average compute 0.010187 is 3.4% of average load 0.297330 LDB: TIME 168.71 LOAD: AVG 0.29733 MAX 0.322778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 168.712 LOAD: AVG 0.29733 MAX 0.322778 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 168.716 LOAD: AVG 0.29733 MAX 0.313495 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 168.718 LDB: =============== DONE WITH MIGRATION ================ 168.72 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 144.776 -29.9545 133.148 -29.9545 711.671 113.883 133.148 113.883 514.583 GPRESSURE: 19500 196.478 -39.457 36.8865 52.6411 685.552 138.421 378.014 -23.7921 577.258 PRESSAVG: 19500 5.45299 -29.2514 -36.0887 -29.2514 -19.1867 38.3829 -36.0887 38.3829 25.4341 GPRESSAVG: 19500 5.72933 -30.4194 -37.5807 -29.118 -16.3313 37.6758 -34.4937 39.2204 25.759 TIMING: 19500 CPU: 168.403, 0.00851425/step Wall: 168.403, 0.00851425/step, 0.190388 hours remaining, 3791.117188 MB of memory in use. ENERGY: 19500 1856.4674 10280.4830 6924.5779 94.1750 -67949.8888 -538.8798 0.0000 0.0000 21970.3815 -27362.6838 310.5269 -49333.0653 -27098.4018 308.2829 457.0098 486.4294 311909.0578 3.9001 5.0523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 93.5277 311.575 -67.5678 311.575 -558.464 408.284 -67.5678 408.284 -251.302 GPRESSURE: 20000 95.9209 510.836 -48.312 165.256 -477.888 338.874 2.45535 347.812 -297.099 PRESSAVG: 20000 45.3854 -39.1839 35.6584 -39.1839 -74.5698 -32.0449 35.6584 -32.0449 -7.75866 GPRESSAVG: 20000 44.0319 -38.4631 37.8859 -41.3521 -75.6027 -34.3819 34.5197 -31.7026 -6.84595 TIMING: 20000 CPU: 172.641, 0.00847488/step Wall: 172.641, 0.00847488/step, 0.188331 hours remaining, 3791.117188 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 1857.6015 10222.5806 6954.6389 86.4020 -67675.2547 -846.5480 0.0000 0.0000 21980.0670 -27420.5126 310.6638 -49400.5796 -27233.5548 310.2897 -238.7459 -226.3554 311657.0826 -12.3144 -12.8056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -7.12974 246.502 -308.549 246.502 197.752 309.605 -308.549 309.605 388.131 GPRESSURE: 20500 208.151 218.368 -313.348 352.979 69.6703 162.87 -133.393 440.397 296.94 PRESSAVG: 20500 48.6769 29.6226 -5.27657 29.6226 -95.2076 18.7264 -5.27657 18.7264 5.96288 GPRESSAVG: 20500 48.7368 29.4406 -5.3621 29.165 -94.676 18.7416 -2.39923 20.9679 5.79955 TIMING: 20500 CPU: 176.904, 0.00852583/step Wall: 176.904, 0.00852583/step, 0.188279 hours remaining, 3791.117188 MB of memory in use. ENERGY: 20500 1833.9139 10267.1589 6905.4801 80.4048 -68260.4237 -445.6948 0.0000 0.0000 21761.4667 -27857.6941 307.5741 -49619.1608 -27799.0811 309.4131 192.9177 191.5871 309627.9939 -13.5226 -13.3799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 181.988 LDB: ============== END OF LOAD BALANCING =============== 181.988 LDB: =============== DONE WITH MIGRATION ================ 181.989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.328 LDB: Largest compute 128 load 0.046803 is 15.6% of average load 0.300075 LDB: Average compute 0.010263 is 3.4% of average load 0.300075 LDB: TIME 182.331 LOAD: AVG 0.300075 MAX 0.321863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 182.334 LOAD: AVG 0.300075 MAX 0.321863 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 182.336 LOAD: AVG 0.300075 MAX 0.316389 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 182.338 LDB: =============== DONE WITH MIGRATION ================ 182.34 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -277.214 -337.29 -269.609 -337.29 -415.201 -272.525 -269.609 -272.525 401.07 GPRESSURE: 21000 -168.058 -214.103 -294.305 -176.849 -237.024 -315.981 -258.26 -63.6019 247.546 PRESSAVG: 21000 79.6031 42.5175 -19.4835 42.5175 -70.438 -49.2857 -19.4835 -49.2857 -11.5979 GPRESSAVG: 21000 80.5086 43.6339 -20.5533 44.1128 -69.202 -48.8907 -20.2744 -50.1607 -12.3955 TIMING: 21000 CPU: 181.176, 0.00854379/step Wall: 181.176, 0.00854379/step, 0.187489 hours remaining, 3791.117188 MB of memory in use. ENERGY: 21000 1845.3733 10247.5644 6911.2145 87.4517 -67721.5651 -833.5782 0.0000 0.0000 21962.1433 -27501.3961 310.4104 -49463.5394 -27273.3417 309.0018 -97.1150 -52.5119 309881.1837 -0.8110 -0.3630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 3.48647 241.549 189.663 241.549 -68.0633 38.7147 189.663 38.7147 223.45 GPRESSURE: 21500 17.6226 177.954 195.624 459.341 -128.276 -54.5026 60.5431 167.068 283.655 PRESSAVG: 21500 98.7379 17.4457 18.6284 17.4457 70.0732 -13.4473 18.6284 -13.4473 -8.73071 GPRESSAVG: 21500 97.8586 18.6519 16.1776 17.9865 69.1294 -12.8108 16.9722 -13.6221 -6.48345 TIMING: 21500 CPU: 185.417, 0.00848299/step Wall: 185.417, 0.00848299/step, 0.184976 hours remaining, 3791.117188 MB of memory in use. ENERGY: 21500 1848.3136 10302.3947 6951.4916 79.7288 -67631.8686 -707.1000 0.0000 0.0000 21921.1252 -27235.9147 309.8307 -49157.0399 -27046.0512 310.4612 52.9578 57.6670 310771.3440 53.3601 53.5015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 467.733 185.382 296.664 185.382 -100.961 -274.265 296.664 -274.265 631.327 GPRESSURE: 22000 508.77 92.5046 410.064 301.699 68.893 -168.035 161.814 -529.202 491.635 PRESSAVG: 22000 69.3681 52.6799 -40.6446 52.6799 -25.8981 -33.7099 -40.6446 -33.7099 7.47451 GPRESSAVG: 22000 71.4003 53.0128 -39.9016 50.5869 -26.0152 -34.8193 -41.4546 -33.0911 7.55375 TIMING: 22000 CPU: 189.675, 0.00851676/step Wall: 189.675, 0.00851676/step, 0.18453 hours remaining, 3791.117188 MB of memory in use. ENERGY: 22000 1810.9459 10309.6032 6926.3774 77.5044 -67920.4246 -647.6565 0.0000 0.0000 21834.4264 -27609.2237 308.6053 -49443.6501 -27500.8049 310.2503 332.6995 356.4327 309280.4917 16.9815 17.6463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -332.418 -2.71939 -174.141 -2.71939 -324.221 83.9477 -174.141 83.9477 -1233.67 GPRESSURE: 22500 -368.688 -3.93289 -22.2993 49.6277 -380.356 147.767 -67.6317 -39.5739 -1113.85 PRESSAVG: 22500 10.6636 -5.74786 9.44931 -5.74786 13.6134 61.9486 9.44931 61.9486 8.06567 GPRESSAVG: 22500 9.66411 -3.55544 11.3318 -9.33157 11.3264 61.3244 9.46137 60.7865 7.67577 TIMING: 22500 CPU: 193.9, 0.00844817/step Wall: 193.9, 0.00844817/step, 0.18187 hours remaining, 3791.117188 MB of memory in use. ENERGY: 22500 1923.7434 10386.6999 6908.9415 82.8120 -67936.8525 -771.7739 0.0000 0.0000 22044.1723 -27362.2572 311.5698 -49406.4295 -27154.3616 308.7959 -630.1042 -620.9640 310561.5336 10.7809 9.5554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 195.592 LDB: ============== END OF LOAD BALANCING =============== 195.592 LDB: =============== DONE WITH MIGRATION ================ 195.593 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 195.932 LDB: Largest compute 128 load 0.049045 is 16.3% of average load 0.300225 LDB: Average compute 0.010261 is 3.4% of average load 0.300225 LDB: TIME 195.936 LOAD: AVG 0.300225 MAX 0.324755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 195.938 LOAD: AVG 0.300225 MAX 0.324755 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 195.939 LOAD: AVG 0.300225 MAX 0.316686 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 195.942 LDB: =============== DONE WITH MIGRATION ================ 195.944 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 -265.937 67.9796 163.542 67.9796 108.385 103.973 163.542 103.973 -65.6627 GPRESSURE: 23000 -202.869 130.927 305.294 47.2899 162.412 113.529 40.5063 111.723 -88.5299 PRESSAVG: 23000 -78.6024 -2.43538 -6.9831 -2.43538 11.2328 0.53594 -6.9831 0.53594 16.2859 GPRESSAVG: 23000 -76.8421 -0.158735 -6.51739 -2.32478 10.6258 -0.287721 -7.17252 -1.85839 15.7691 TIMING: 23000 CPU: 198.174, 0.00854823/step Wall: 198.174, 0.00854823/step, 0.182837 hours remaining, 3791.117188 MB of memory in use. ENERGY: 23000 1847.3258 10288.0063 6920.1200 86.5694 -68008.7874 -612.1812 0.0000 0.0000 21822.1169 -27656.8302 308.4313 -49478.9471 -27514.9308 309.4521 -74.4049 -42.9954 310023.3599 -17.0279 -16.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -572.255 -393.602 -164.773 -393.602 218 -166.089 -164.773 -166.089 -419.708 GPRESSURE: 23500 -492.032 -275.143 -80.3483 -399.694 223.388 -227.216 -102.568 -11.9909 -381.39 PRESSAVG: 23500 -70.699 -24.4077 -23.5699 -24.4077 -35.8606 1.51628 -23.5699 1.51628 7.5025 GPRESSAVG: 23500 -70.2976 -24.6573 -22.5382 -25.6221 -34.3494 2.18725 -24.7642 0.171328 7.49906 TIMING: 23500 CPU: 202.415, 0.00848205/step Wall: 202.415, 0.00848205/step, 0.180244 hours remaining, 3791.117188 MB of memory in use. ENERGY: 23500 1808.8045 10334.4261 6919.2138 82.9877 -67802.9948 -719.7060 0.0000 0.0000 22149.8018 -27227.4668 313.0628 -49377.2687 -26913.6597 308.5163 -257.9874 -216.6778 311796.2778 -33.0190 -32.3826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 -639.122 -25.2004 -171.084 -25.2004 -546.793 -235.464 -171.084 -235.464 -384.791 GPRESSURE: 24000 -535.008 92.2114 -68.7639 -126.511 -449.019 -261.998 -47.176 -2.02283 -468.804 PRESSAVG: 24000 -30.93 -56.652 52.0847 -56.652 -35.0493 -34.109 52.0847 -34.109 9.03775 GPRESSAVG: 24000 -30.7738 -56.9921 51.5244 -57.9661 -35.3803 -35.3786 52.8626 -32.4194 9.15563 TIMING: 24000 CPU: 206.663, 0.00849717/step Wall: 206.663, 0.00849717/step, 0.179385 hours remaining, 3791.117188 MB of memory in use. ENERGY: 24000 1870.5688 10219.6416 6947.5243 91.8861 -67747.1662 -764.5032 0.0000 0.0000 21994.1132 -27387.9353 310.8623 -49382.0485 -27194.1261 309.4631 -523.5687 -484.2771 310738.8505 -18.9805 -18.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.198 LDB: ============== END OF LOAD BALANCING =============== 209.198 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 209.2 LDB: ============= START OF LOAD BALANCING ============== 209.539 LDB: Largest compute 128 load 0.052734 is 17.7% of average load 0.298598 LDB: Average compute 0.010230 is 3.4% of average load 0.298598 LDB: TIME 209.542 LOAD: AVG 0.298598 MAX 0.323274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 209.544 LOAD: AVG 0.298598 MAX 0.323274 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 209.547 LOAD: AVG 0.298598 MAX 0.314987 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 209.55 LDB: =============== DONE WITH MIGRATION ================ 209.552 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 -349.594 -70.7939 53.6115 -70.7939 -24.7304 -384.815 53.6115 -384.815 400.172 GPRESSURE: 24500 -445.468 -315.591 10.9091 -41.4766 125.745 -232.933 176.438 -411.855 423.689 PRESSAVG: 24500 -93.4931 -41.8934 7.56913 -41.8934 -168.951 -41.2206 7.56913 -41.2206 -7.74413 GPRESSAVG: 24500 -92.1677 -40.6031 5.79014 -42.761 -169.269 -39.522 9.0886 -40.3089 -9.33242 TIMING: 24500 CPU: 210.906, 0.00848505/step Wall: 210.906, 0.00848505/step, 0.17795 hours remaining, 3791.117188 MB of memory in use. ENERGY: 24500 1905.5429 10270.9517 6904.7257 86.7193 -67727.5164 -678.5638 0.0000 0.0000 21915.3470 -27322.7936 309.7490 -49238.1406 -27189.9556 310.3932 8.6160 34.6554 311706.1049 -90.0628 -90.2565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 -257.344 -347.653 293.356 -347.653 -442.664 224.414 293.356 224.414 70.3899 GPRESSURE: 25000 -320.013 -196.655 173.356 -344.593 -125.753 58.2381 236.321 301.027 -77.282 PRESSAVG: 25000 -111.729 -19.2016 -87.5724 -19.2016 -125.407 -22.216 -87.5724 -22.216 -23.9696 GPRESSAVG: 25000 -112.31 -15.8867 -87.3849 -17.7348 -124.934 -23.3951 -85.9787 -23.5902 -23.0787 TIMING: 25000 CPU: 215.157, 0.00850236/step Wall: 215.157, 0.00850236/step, 0.177132 hours remaining, 3791.117188 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: 25000 1858.2040 10274.1912 6953.0274 79.5684 -67754.1378 -744.8231 0.0000 0.0000 22031.8023 -27302.1676 311.3950 -49333.9699 -27063.4664 309.4443 -209.8727 -174.3492 311052.0449 -87.0352 -86.7744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 34.7197 -145.129 194.808 -145.129 -207.372 173.788 194.808 173.788 -523.75 GPRESSURE: 25500 136.677 -240.564 50.5108 -163.89 -121.965 -5.79237 182.493 216.221 -638.34 PRESSAVG: 25500 -12.9712 52.6178 -21.8545 52.6178 -114.705 0.381125 -21.8545 0.381125 18.406 GPRESSAVG: 25500 -12.8499 53.8054 -21.6359 52.8597 -115.964 2.47114 -22.4433 0.122364 20.0155 TIMING: 25500 CPU: 219.398, 0.00848248/step Wall: 219.398, 0.00848248/step, 0.17554 hours remaining, 3791.117188 MB of memory in use. ENERGY: 25500 1859.1358 10312.7288 6903.4864 87.1036 -67561.3493 -698.3914 0.0000 0.0000 21958.0395 -27139.2466 310.3524 -49097.2861 -26893.8642 310.4930 -232.1342 -207.8759 311066.2165 -36.4235 -36.2662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 222.77 LDB: ============== END OF LOAD BALANCING =============== 222.771 LDB: =============== DONE WITH MIGRATION ================ 222.772 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.111 LDB: Largest compute 128 load 0.055361 is 18.5% of average load 0.299503 LDB: Average compute 0.010236 is 3.4% of average load 0.299503 LDB: TIME 223.113 LOAD: AVG 0.299503 MAX 0.33392 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 223.116 LOAD: AVG 0.299503 MAX 0.33392 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 223.118 LOAD: AVG 0.299503 MAX 0.315834 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 223.12 LDB: =============== DONE WITH MIGRATION ================ 223.123 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 385.805 432.545 26.8089 432.545 131.546 80.858 26.8089 80.858 423.015 GPRESSURE: 26000 575.835 319.314 87.4643 157.048 -56.9914 -116.641 277.598 396.101 437.34 PRESSAVG: 26000 -99.6064 30.3253 -18.69 30.3253 -59.4204 5.48356 -18.69 5.48356 6.64027 GPRESSAVG: 26000 -99.8943 31.7938 -18.3677 28.6262 -60.6349 7.32653 -20.649 6.7061 6.21508 TIMING: 26000 CPU: 223.63, 0.00846438/step Wall: 223.63, 0.00846438/step, 0.17399 hours remaining, 3791.117188 MB of memory in use. ENERGY: 26000 1854.6390 10332.3904 6947.8553 74.5346 -67854.7627 -562.4029 0.0000 0.0000 21899.7536 -27307.9927 309.5286 -49207.7463 -27144.1859 310.5061 313.4553 318.7280 310465.8330 -50.7955 -51.4381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 46.1653 -51.0246 107.829 -51.0246 -593.675 -131.165 107.829 -131.165 -222.436 GPRESSURE: 26500 49.6182 -75.1059 -78.8342 -126.418 -389.379 -74.3273 124.49 159.836 -311.674 PRESSAVG: 26500 -58.7658 22.6559 -17.8127 22.6559 -28.2161 21.472 -17.8127 21.472 -4.34435 GPRESSAVG: 26500 -61.5377 21.5342 -18.9853 20.644 -26.6236 23.8524 -16.7885 20.1406 -2.85238 TIMING: 26500 CPU: 227.857, 0.00845274/step Wall: 227.857, 0.00845274/step, 0.172577 hours remaining, 3791.117188 MB of memory in use. ENERGY: 26500 1878.9146 10269.2823 6907.7401 84.0055 -67885.8297 -581.0066 0.0000 0.0000 22051.3394 -27275.5545 311.6711 -49326.8939 -27071.2656 310.6428 -256.6486 -217.1452 311190.6875 -30.4421 -30.3379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 276.748 71.7496 52.5129 71.7496 122.508 -255.202 52.5129 -255.202 913.598 GPRESSURE: 27000 401.826 188.921 -34.7169 -10.4726 187.785 -342.723 183.063 -119.425 726.21 PRESSAVG: 27000 -89.6535 44.5602 10.7899 44.5602 -65.1869 15.0173 10.7899 15.0173 4.18002 GPRESSAVG: 27000 -90.9986 44.463 10.7353 45.9896 -65.1817 16.2268 12.0081 13.1199 5.37533 TIMING: 27000 CPU: 232.091, 0.00846935/step Wall: 232.091, 0.00846935/step, 0.17174 hours remaining, 3791.117188 MB of memory in use. ENERGY: 27000 1860.9551 10312.6166 6892.2533 82.3036 -67970.0619 -639.5191 0.0000 0.0000 21882.2538 -27579.1987 309.2813 -49461.4525 -27521.9863 311.2528 437.6182 438.6069 310092.1872 -50.2201 -50.2683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 236.337 LDB: ============== END OF LOAD BALANCING =============== 236.337 LDB: =============== DONE WITH MIGRATION ================ 236.338 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 236.677 LDB: Largest compute 128 load 0.057734 is 19.3% of average load 0.299279 LDB: Average compute 0.010262 is 3.4% of average load 0.299279 LDB: TIME 236.68 LOAD: AVG 0.299279 MAX 0.32969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 236.682 LOAD: AVG 0.299279 MAX 0.32969 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 236.684 LOAD: AVG 0.299279 MAX 0.31575 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 236.686 LDB: =============== DONE WITH MIGRATION ================ 236.688 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 220.322 259.549 15.9239 259.549 -106.923 -79.1243 15.9239 -79.1243 320.943 GPRESSURE: 27500 147.347 254.305 -164.419 280.211 43.5982 -119.125 -15.7339 -144.644 349.188 PRESSAVG: 27500 -48.7115 28.583 -40.1737 28.583 -114.216 18.9116 -40.1737 18.9116 8.32432 GPRESSAVG: 27500 -50.1364 28.2313 -40.5613 28.3268 -114.283 19.1477 -39.3595 17.7243 7.38973 TIMING: 27500 CPU: 236.36, 0.00853778/step Wall: 236.36, 0.00853778/step, 0.171941 hours remaining, 3791.117188 MB of memory in use. ENERGY: 27500 1809.4688 10242.3268 6916.1564 80.7680 -67940.8065 -584.5128 0.0000 0.0000 22072.0821 -27404.5172 311.9643 -49476.5993 -27148.6474 308.9249 144.7808 180.0443 311281.2888 -51.5345 -52.3433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 -652.914 300.248 -250.848 300.248 -255.998 135.509 -250.848 135.509 -832.474 GPRESSURE: 28000 -540.451 278.927 -275.567 540.995 -253.167 62.0305 -193.457 128.083 -827.676 PRESSAVG: 28000 47.6136 33.5 -50.4481 33.5 -8.70076 15.973 -50.4481 15.973 7.31569 GPRESSAVG: 28000 47.928 34.9871 -50.3489 32.799 -7.60862 17.571 -51.3573 15.2257 7.92008 TIMING: 28000 CPU: 241.121, 0.00952072/step Wall: 241.121, 0.00952072/step, 0.190414 hours remaining, 3791.117188 MB of memory in use. ENERGY: 28000 1850.3160 10381.4751 6922.6910 79.6298 -67425.0275 -846.1548 0.0000 0.0000 22033.4714 -27003.5990 311.4186 -49037.0704 -26785.6908 309.9423 -580.4621 -540.4314 311014.1168 15.4095 16.0798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 -523.663 -267.083 -266.166 -267.083 -626.385 -250.984 -266.166 -250.984 -798.742 GPRESSURE: 28500 -325.905 -387.801 -355.855 -73.5762 -687.177 -197.394 -328.184 -204.798 -858.447 PRESSAVG: 28500 -11.539 2.09252 -2.78051 2.09252 -50.4063 -31.9205 -2.78051 -31.9205 1.24344 GPRESSAVG: 28500 -11.3724 2.08815 -2.14523 1.03419 -52.3133 -31.1417 -3.99035 -31.6987 1.23488 TIMING: 28500 CPU: 245.375, 0.00850946/step Wall: 245.375, 0.00850946/step, 0.169007 hours remaining, 3791.117188 MB of memory in use. ENERGY: 28500 1876.1993 10401.2339 6948.9301 92.3212 -67542.0198 -933.8149 0.0000 0.0000 22143.9112 -27013.2390 312.9795 -49157.1502 -26691.2829 310.8852 -649.5968 -623.8431 311819.1172 -20.2339 -20.8169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 250.462 LDB: ============== END OF LOAD BALANCING =============== 250.463 LDB: =============== DONE WITH MIGRATION ================ 250.464 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 250.804 LDB: Largest compute 128 load 0.055733 is 18.7% of average load 0.298825 LDB: Average compute 0.010230 is 3.4% of average load 0.298825 LDB: TIME 250.808 LOAD: AVG 0.298825 MAX 0.327601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 250.81 LOAD: AVG 0.298825 MAX 0.327601 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 250.812 LOAD: AVG 0.298825 MAX 0.315257 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 250.815 LDB: =============== DONE WITH MIGRATION ================ 250.817 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 1192.61 134.937 -79.2947 134.937 210.314 122.696 -79.2947 122.696 910.189 GPRESSURE: 29000 1165.51 -172.262 -200.201 90.3781 328.304 212.492 -80.9537 133.015 829.854 PRESSAVG: 29000 35.4156 4.44248 -4.15662 4.44248 -163.562 -37.6863 -4.15662 -37.6863 -10.1016 GPRESSAVG: 29000 32.7749 5.0698 -4.97948 1.75631 -163.84 -37.1287 -3.46712 -36.9439 -10.4038 TIMING: 29000 CPU: 249.651, 0.00855204/step Wall: 249.651, 0.00855204/step, 0.168665 hours remaining, 3791.117188 MB of memory in use. ENERGY: 29000 1823.6533 10219.3528 6884.8374 81.4955 -67922.7459 -432.6563 0.0000 0.0000 21819.1888 -27526.8744 308.3899 -49346.0632 -27419.2494 310.2321 771.0362 774.5566 310680.0914 -46.0827 -47.1562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 649.636 -99.8667 -208.021 -99.8667 -32.0925 -339.532 -208.021 -339.532 247.972 GPRESSURE: 29500 538.516 -111.671 -113.61 51.5754 159.045 -420.619 -251.949 -402.148 346.981 PRESSAVG: 29500 37.1895 -26.2743 -46.2425 -26.2743 -54.978 14.6059 -46.2425 14.6059 -12.975 GPRESSAVG: 29500 36.6569 -25.1032 -45.1517 -24.3109 -53.3848 13.0692 -46.9384 11.8488 -13.1218 TIMING: 29500 CPU: 253.902, 0.00850164/step Wall: 253.902, 0.00850164/step, 0.16649 hours remaining, 3791.117188 MB of memory in use. ENERGY: 29500 1881.0968 10285.6026 6931.8264 89.4524 -67818.6853 -624.9828 0.0000 0.0000 22027.7842 -27227.9057 311.3382 -49255.6899 -27015.5008 310.1521 288.5050 348.1809 309804.2316 -10.2545 -9.9499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -80.1594 -237.405 186.526 -237.405 -289.64 107.271 186.526 107.271 112.839 GPRESSURE: 30000 -60.3398 -371.222 33.5321 -195.688 -275.932 180.819 5.77012 240.954 67.5374 PRESSAVG: 30000 45.6566 1.11958 -19.3793 1.11958 52.0586 41.9138 -19.3793 41.9138 16.0522 GPRESSAVG: 30000 47.0003 2.21149 -18.8009 -0.955741 49.5723 42.2183 -20.5779 40.6027 15.8861 TIMING: 30000 CPU: 258.163, 0.00852091/step Wall: 258.163, 0.00852091/step, 0.165684 hours remaining, 3791.117188 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: 30000 1841.9765 10385.3979 6908.0165 75.4880 -67858.6112 -659.9700 0.0000 0.0000 21963.2092 -27344.4931 310.4255 -49307.7023 -27291.4516 311.2140 -85.6534 -89.5781 311099.6048 37.9225 37.4862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 691.977 -60.4606 -305.754 -60.4606 -228.109 -8.26823 -305.754 -8.26823 314.127 GPRESSURE: 30500 562.901 -1.51664 -175.987 -48.521 -81.9042 121.761 -275.753 29.9701 300.997 PRESSAVG: 30500 -18.8288 -11.2358 12.1401 -11.2358 -93.6486 28.0614 12.1401 28.0614 6.23023 GPRESSAVG: 30500 -21.5293 -10.9025 9.73378 -9.06144 -95.0959 28.687 13.4107 28.5952 5.78817 TIMING: 30500 CPU: 262.369, 0.00841318/step Wall: 262.369, 0.00841318/step, 0.162421 hours remaining, 3791.117188 MB of memory in use. ENERGY: 30500 1817.9391 10326.6567 6963.5702 94.6874 -67840.0152 -567.8510 0.0000 0.0000 22008.4924 -27196.5203 311.0655 -49205.0127 -26958.4965 309.6832 259.3317 260.6646 310794.4189 -35.4157 -36.9457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 264.061 LDB: ============== END OF LOAD BALANCING =============== 264.061 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 264.063 LDB: ============= START OF LOAD BALANCING ============== 264.404 LDB: Largest compute 128 load 0.054331 is 18.2% of average load 0.298237 LDB: Average compute 0.010224 is 3.4% of average load 0.298237 LDB: TIME 264.407 LOAD: AVG 0.298237 MAX 0.32711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.12 MB LDB: TIME 264.409 LOAD: AVG 0.298237 MAX 0.32711 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: TIME 264.413 LOAD: AVG 0.298237 MAX 0.314636 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3791.12 MB LDB: ============== END OF LOAD BALANCING =============== 264.416 LDB: =============== DONE WITH MIGRATION ================ 264.418 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 -10.2017 -29.8996 -159.073 -29.8996 -449.036 455.086 -159.073 455.086 -485.815 GPRESSURE: 31000 -38.8031 2.80947 -322.094 10.7909 -118.253 502.378 83.3794 442.915 -690.596 PRESSAVG: 31000 -16.5404 -42.5719 12.1494 -42.5719 -136.902 8.92365 12.1494 8.92365 3.85608 GPRESSAVG: 31000 -14.4491 -40.3199 13.9796 -41.4917 -136.109 10.059 13.3754 8.57661 2.31535 TIMING: 31000 CPU: 266.614, 0.00848939/step Wall: 266.614, 0.00848939/step, 0.162713 hours remaining, 3797.117188 MB of memory in use. ENERGY: 31000 1928.2154 10219.7519 6937.9067 81.8231 -67835.8146 -747.7293 0.0000 0.0000 22076.6168 -27339.2300 312.0284 -49415.8469 -27095.3103 309.8184 -315.0176 -282.5508 310686.0632 -49.8620 -49.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -140.346 252.908 50.5823 252.908 -265.565 -73.6486 50.5823 -73.6486 -16.3273 GPRESSURE: 31500 -50.5829 122.632 -18.4527 283.791 -230.487 -20.6514 64.4717 -144.58 -131.855 PRESSAVG: 31500 -84.2444 -24.5203 -86.3956 -24.5203 -84.0012 28.509 -86.3956 28.509 -15.6169 GPRESSAVG: 31500 -81.933 -24.2564 -85.8514 -23.9756 -84.2909 30.588 -88.5318 28.7179 -15.9172 TIMING: 31500 CPU: 270.82, 0.00841241/step Wall: 270.82, 0.00841241/step, 0.160069 hours remaining, 3797.117188 MB of memory in use. ENERGY: 31500 1890.8680 10315.1878 6870.3748 87.9317 -67862.1082 -721.4133 0.0000 0.0000 21803.0838 -27616.0755 308.1623 -49419.1592 -27556.7088 309.2584 -140.7461 -137.6413 310487.1382 -61.2875 -60.7137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -331.991 437.432 -251.125 437.432 -666.8 -76.811 -251.125 -76.811 -156.074 GPRESSURE: 32000 -407.349 357.408 -142.463 622.329 -523.678 88.3686 -193.693 -102.481 -158.805 PRESSAVG: 32000 11.466 65.1315 -116.513 65.1315 -29.6383 1.82716 -116.513 1.82716 15.5165 GPRESSAVG: 32000 10.9051 65.7678 -115.209 64.9583 -30.1597 3.26552 -115.556 3.50064 16.7935 TIMING: 32000 CPU: 275.044, 0.00844752/step Wall: 275.044, 0.00844752/step, 0.159564 hours remaining, 3797.117188 MB of memory in use. ENERGY: 32000 1922.7966 10216.6062 6936.6664 85.3467 -67848.9977 -671.7245 0.0000 0.0000 21881.5863 -27477.7200 309.2719 -49359.3064 -27261.8319 309.0472 -384.9551 -363.2775 310688.7635 -0.8853 -0.8204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 277.569 LDB: ============== END OF LOAD BALANCING =============== 277.57 LDB: =============== DONE WITH MIGRATION ================ 277.571 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 277.909 LDB: Largest compute 128 load 0.056324 is 18.8% of average load 0.299539 LDB: Average compute 0.010246 is 3.4% of average load 0.299539 LDB: TIME 277.912 LOAD: AVG 0.299539 MAX 0.326993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 277.915 LOAD: AVG 0.299539 MAX 0.326993 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 277.917 LOAD: AVG 0.299539 MAX 0.315957 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 277.92 LDB: =============== DONE WITH MIGRATION ================ 277.922 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 345.572 -65.907 -176.536 -65.907 700.449 395.173 -176.536 395.173 597.665 GPRESSURE: 32500 389.684 63.4164 -124.358 -79.5453 600.756 571.484 -84.8567 305.017 667.659 PRESSAVG: 32500 3.71753 43.8952 -28.8705 43.8952 -14.9394 70.3978 -28.8705 70.3978 -0.0383356 GPRESSAVG: 32500 3.51457 43.9226 -27.3183 45.3214 -15.2861 70.5913 -29.5252 67.7756 0.93515 TIMING: 32500 CPU: 279.288, 0.00848706/step Wall: 279.288, 0.00848706/step, 0.159132 hours remaining, 3797.117188 MB of memory in use. ENERGY: 32500 1782.1932 10191.2217 6937.7631 86.2895 -67990.6045 -635.3083 0.0000 0.0000 21961.2158 -27667.2295 310.3973 -49628.4453 -27520.4914 309.0972 547.8953 552.6996 310585.7349 -3.7534 -3.6121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -75.2678 -145.688 371.503 -145.688 -154.418 -1.25151 371.503 -1.25151 -106.92 GPRESSURE: 33000 -1.76612 -98.0698 497.315 -134.174 -196.21 -110.423 302.93 -50.8763 -48.8773 PRESSAVG: 33000 -70.333 53.9702 3.67865 53.9702 -77.1318 9.6091 3.67865 9.6091 -6.56052 GPRESSAVG: 33000 -70.6548 54.9968 2.50677 54.5075 -75.1955 11.7302 4.41912 10.6732 -6.53421 TIMING: 33000 CPU: 283.568, 0.00856036/step Wall: 283.568, 0.00856036/step, 0.159318 hours remaining, 3797.117188 MB of memory in use. ENERGY: 33000 1875.8793 10417.0848 6872.4561 79.8050 -67968.2420 -779.8251 0.0000 0.0000 21996.0561 -27506.7858 310.8898 -49502.8419 -27274.1000 308.4734 -112.2021 -82.2845 310210.0425 -51.3418 -50.7948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -335.021 424.931 -172.51 424.931 -11.4625 -189.294 -172.51 -189.294 185.04 GPRESSURE: 33500 -287.973 399.886 -161.392 477.947 -69.8481 -52.7425 -313.6 -87.8579 273.421 PRESSAVG: 33500 -121.715 24.352 11.4469 24.352 -47.5295 -48.6619 11.4469 -48.6619 -3.55042 GPRESSAVG: 33500 -122.522 23.7648 11.5641 26.1562 -46.7714 -49.4422 10.71 -47.7042 -1.86162 TIMING: 33500 CPU: 287.845, 0.00855452/step Wall: 287.845, 0.00855452/step, 0.158021 hours remaining, 3797.117188 MB of memory in use. ENERGY: 33500 1840.1268 10304.0120 6936.0644 81.5298 -67830.3513 -630.2538 0.0000 0.0000 21821.8292 -27477.0427 308.4273 -49298.8720 -27352.9099 309.8183 -53.8147 -28.1334 311493.8096 -57.5982 -57.0516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 291.221 LDB: ============== END OF LOAD BALANCING =============== 291.221 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 291.223 LDB: ============= START OF LOAD BALANCING ============== 291.562 LDB: Largest compute 128 load 0.055346 is 18.5% of average load 0.299076 LDB: Average compute 0.010217 is 3.4% of average load 0.299076 LDB: TIME 291.565 LOAD: AVG 0.299076 MAX 0.328947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 291.567 LOAD: AVG 0.299076 MAX 0.328947 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 291.571 LOAD: AVG 0.299076 MAX 0.315374 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 291.574 LDB: =============== DONE WITH MIGRATION ================ 291.576 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -1.28928 -52.085 169.226 -52.085 254.451 -68.2045 169.226 -68.2045 -126.804 GPRESSURE: 34000 10.7863 -97.4692 193.13 -18.3716 299.38 -100.199 152.707 -136.829 -111.179 PRESSAVG: 34000 -59.127 12.1885 -16.3808 12.1885 -6.4936 -49.8126 -16.3808 -49.8126 3.11098 GPRESSAVG: 34000 -60.2762 14.1027 -18.4828 11.4691 -6.05693 -49.1818 -17.8809 -49.4165 3.38171 TIMING: 34000 CPU: 292.107, 0.00852374/step Wall: 292.107, 0.00852374/step, 0.156268 hours remaining, 3797.117188 MB of memory in use. ENERGY: 34000 1850.0771 10414.8601 6942.9182 86.5035 -67548.3021 -734.1119 0.0000 0.0000 22086.7847 -26901.2704 312.1721 -48988.0552 -26693.0287 310.8533 42.1191 66.3290 310616.5501 -20.8365 -20.9838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -46.0441 16.1602 450.831 16.1602 -133.66 -156.014 450.831 -156.014 339.003 GPRESSURE: 34500 -32.0417 8.71228 532.009 108.052 65.1977 -158.403 449.353 -232.244 228.138 PRESSAVG: 34500 46.0635 17.4558 -34.0808 17.4558 147.825 -14.9104 -34.0808 -14.9104 0.0132007 GPRESSAVG: 34500 45.7821 16.3068 -33.0661 15.824 147.122 -17.3581 -37.0621 -13.9127 -1.94253 TIMING: 34500 CPU: 296.337, 0.00845967/step Wall: 296.337, 0.00845967/step, 0.153919 hours remaining, 3797.117188 MB of memory in use. ENERGY: 34500 1840.8040 10346.8909 6909.7697 80.0863 -67682.5416 -567.0678 0.0000 0.0000 21944.1274 -27127.9311 310.1558 -49072.0585 -26961.5030 312.2800 53.0996 87.0980 310397.0477 64.6338 63.6540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 38.206 -80.6717 121.211 -80.6717 -40.342 -76.4672 121.211 -76.4672 -531.536 GPRESSURE: 35000 -19.1751 -149.144 318.679 79.5088 85.611 -113.784 16.5063 -63.0921 -500.201 PRESSAVG: 35000 4.81048 57.1581 -16.3648 57.1581 27.7456 31.4722 -16.3648 31.4722 3.61285 GPRESSAVG: 35000 6.03153 58.4072 -18.5083 57.6359 25.7371 29.3419 -19.3418 32.9668 2.7763 TIMING: 35000 CPU: 300.599, 0.00852476/step Wall: 300.599, 0.00852476/step, 0.153919 hours remaining, 3797.117188 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: 35000 1844.1955 10365.5740 6924.8383 73.5579 -67790.6563 -655.5537 0.0000 0.0000 21961.5329 -27276.5113 310.4018 -49238.0441 -27099.4995 309.7719 -177.8908 -144.5885 310879.6400 12.0563 11.5150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 304.824 LDB: ============== END OF LOAD BALANCING =============== 304.824 LDB: =============== DONE WITH MIGRATION ================ 304.826 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 305.164 LDB: Largest compute 128 load 0.054333 is 18.2% of average load 0.297867 LDB: Average compute 0.010229 is 3.4% of average load 0.297867 LDB: TIME 305.168 LOAD: AVG 0.297867 MAX 0.327136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 305.17 LOAD: AVG 0.297867 MAX 0.327136 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 305.174 LOAD: AVG 0.297867 MAX 0.314262 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 305.177 LDB: =============== DONE WITH MIGRATION ================ 305.179 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -606.4 165.711 -110.643 165.711 258.676 271.806 -110.643 271.806 -90.3714 GPRESSURE: 35500 -469.069 160.723 -67.1932 293.375 80.8625 385.005 -48.9757 261.459 35.6961 PRESSAVG: 35500 -40.4474 8.90364 11.1327 8.90364 -60.443 -33.5386 11.1327 -33.5386 -5.50635 GPRESSAVG: 35500 -41.2437 12.0693 10.2812 8.61888 -60.9417 -33.4045 13.4855 -31.8205 -4.69456 TIMING: 35500 CPU: 304.845, 0.00849191/step Wall: 304.845, 0.00849191/step, 0.152147 hours remaining, 3797.117188 MB of memory in use. ENERGY: 35500 1924.3645 10376.0114 6951.5404 88.3204 -67751.3356 -761.9659 0.0000 0.0000 21925.6687 -27247.3960 309.8949 -49173.0647 -27029.9963 309.8826 -146.0320 -117.5036 311046.8186 -35.4656 -35.6266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 150.029 -199.941 -92.5957 -199.941 -49.095 -486.167 -92.5957 -486.167 290.402 GPRESSURE: 36000 74.4967 90.6059 -159.441 -126.907 90.1954 -339.228 -27.8944 -454.749 285.094 PRESSAVG: 36000 -32.8792 -0.235216 26.0405 -0.235216 5.68093 -4.3304 26.0405 -4.3304 -11.3228 GPRESSAVG: 36000 -33.8651 -1.14614 25.1051 -1.1365 7.3987 -4.78892 23.2498 -4.68518 -10.1406 TIMING: 36000 CPU: 309.068, 0.00844578/step Wall: 309.068, 0.00844579/step, 0.150147 hours remaining, 3797.117188 MB of memory in use. ENERGY: 36000 1851.1340 10338.4028 6904.0297 81.2116 -68002.8440 -587.5551 0.0000 0.0000 21884.9535 -27530.6676 309.3194 -49415.6211 -27403.3109 310.7813 130.4452 149.9288 309821.2235 -12.8403 -12.2023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 -829.375 -25.3852 158.449 -25.3852 814.328 405.632 158.449 405.632 874.319 GPRESSURE: 36500 -712.734 -145.725 542.638 -5.39924 814.735 304.248 -25.6087 349.987 852.215 PRESSAVG: 36500 88.3111 15.7021 6.46478 15.7021 49.3715 32.1694 6.46478 32.1694 22.2605 GPRESSAVG: 36500 89.8732 17.2428 5.74821 15.7854 48.9934 30.7688 6.31524 30.8464 22.452 TIMING: 36500 CPU: 313.305, 0.00847458/step Wall: 313.305, 0.00847458/step, 0.149482 hours remaining, 3797.117188 MB of memory in use. ENERGY: 36500 1883.4075 10362.2082 6918.4943 98.3882 -67804.6989 -618.5929 0.0000 0.0000 22006.1675 -27154.6261 311.0327 -49160.7936 -26941.6451 311.4804 286.4239 318.0722 309872.6733 53.3143 53.7728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 318.356 LDB: ============== END OF LOAD BALANCING =============== 318.356 LDB: =============== DONE WITH MIGRATION ================ 318.357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 318.694 LDB: Largest compute 128 load 0.054108 is 18.1% of average load 0.298227 LDB: Average compute 0.010201 is 3.4% of average load 0.298227 LDB: TIME 318.697 LOAD: AVG 0.298227 MAX 0.322821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 318.699 LOAD: AVG 0.298227 MAX 0.322821 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 318.703 LOAD: AVG 0.298227 MAX 0.314593 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 318.705 LDB: =============== DONE WITH MIGRATION ================ 318.707 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -156.025 100.135 116.795 100.135 -45.2426 321.579 116.795 321.579 68.2948 GPRESSURE: 37000 -47.0149 -10.8311 35.341 66.5644 -15.425 438.693 85.6273 222.535 -23.7511 PRESSAVG: 37000 57.6936 58.1784 33.8859 58.1784 125.065 13.7142 33.8859 13.7142 -25.7239 GPRESSAVG: 37000 59.4563 60.2011 31.7788 57.6062 125.863 13.3963 33.8466 13.1239 -26.0443 TIMING: 37000 CPU: 317.537, 0.00846354/step Wall: 317.537, 0.00846354/step, 0.148112 hours remaining, 3797.117188 MB of memory in use. ENERGY: 37000 1819.9589 10276.6854 6880.0575 88.0390 -67884.9534 -585.6134 0.0000 0.0000 22007.9183 -27397.9077 311.0574 -49405.8260 -27219.7013 310.5255 -44.3244 -28.7303 310782.2535 52.3448 53.0917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -330.16 443.162 -96.016 443.162 -353.933 -2.95634 -96.016 -2.95634 -205.918 GPRESSURE: 37500 -414.058 132.929 -137.198 375.72 -233.388 2.98729 -3.55203 25.398 -159.73 PRESSAVG: 37500 -38.6075 -50.3079 1.14173 -50.3079 -81.1276 37.7481 1.14173 37.7481 -3.95826 GPRESSAVG: 37500 -37.3187 -50.9768 0.0788857 -50.3958 -80.7736 37.8468 2.88546 36.8649 -4.16667 TIMING: 37500 CPU: 321.765, 0.00845641/step Wall: 321.765, 0.00845641/step, 0.146813 hours remaining, 3797.117188 MB of memory in use. ENERGY: 37500 1816.3216 10457.2474 6894.3525 78.8943 -67726.1570 -727.6307 0.0000 0.0000 22035.0926 -27171.8792 311.4415 -49206.9718 -27005.9976 310.5541 -296.6703 -269.0586 310393.6868 -41.2311 -40.7530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 -27.7064 -320.472 -154.238 -320.472 133.252 -165.519 -154.238 -165.519 -137.516 GPRESSURE: 38000 -77.6729 -197.058 -159.325 -210.727 188.861 -173.344 -109.08 -114.911 -8.50735 PRESSAVG: 38000 -6.20475 -4.08524 3.06946 -4.08524 -18.3826 24.8789 3.06946 24.8789 -1.40332 GPRESSAVG: 38000 -6.24115 -5.69993 1.84853 -4.47109 -18.6482 24.4611 2.30737 25.6686 -1.58528 TIMING: 38000 CPU: 325.999, 0.00846783/step Wall: 325.999, 0.00846783/step, 0.145835 hours remaining, 3797.117188 MB of memory in use. ENERGY: 38000 1854.3831 10243.1923 6881.9890 75.7208 -67815.2731 -636.9682 0.0000 0.0000 21925.9821 -27470.9740 309.8993 -49396.9561 -27262.7895 311.1609 -10.6569 34.2269 310614.5204 -8.6636 -8.8249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 411.934 -362.34 58.3085 -362.34 197.457 264.06 58.3085 264.06 81.9654 GPRESSURE: 38500 287.511 -303.745 72.249 -367.084 417.555 293.976 91.4553 189.892 103.661 PRESSAVG: 38500 -1.51711 -65.4375 19.2483 -65.4375 12.8716 69.4103 19.2483 69.4103 19.2026 GPRESSAVG: 38500 -1.08375 -67.701 17.4314 -66.0291 12.6249 71.0868 19.0115 70.7697 18.5675 TIMING: 38500 CPU: 330.233, 0.0084686/step Wall: 330.233, 0.0084686/step, 0.144672 hours remaining, 3797.117188 MB of memory in use. ENERGY: 38500 1788.7774 10316.8097 6899.3738 94.9149 -67899.6296 -650.2848 0.0000 0.0000 21820.0332 -27630.0054 308.4019 -49450.0386 -27456.3011 308.4840 230.4523 269.5757 310189.3594 10.1857 10.0362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 331.928 LDB: ============== END OF LOAD BALANCING =============== 331.928 LDB: =============== DONE WITH MIGRATION ================ 331.929 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 332.272 LDB: Largest compute 128 load 0.060490 is 20.2% of average load 0.299941 LDB: Average compute 0.010265 is 3.4% of average load 0.299941 LDB: TIME 332.275 LOAD: AVG 0.299941 MAX 0.325333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 332.277 LOAD: AVG 0.299941 MAX 0.325333 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 332.28 LOAD: AVG 0.299941 MAX 0.316373 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 332.283 LDB: =============== DONE WITH MIGRATION ================ 332.285 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 -566.774 84.3559 159.898 84.3559 35.8635 -20.2575 159.898 -20.2575 -438.093 GPRESSURE: 39000 -444.367 166.794 222.213 51.1137 28.6078 -60.9117 231.772 21.6809 -478.437 PRESSAVG: 39000 -81.6025 -28.6012 -10.2541 -28.6012 -78.8872 87.3489 -10.2541 87.3489 -6.19216 GPRESSAVG: 39000 -83.4516 -25.9424 -9.51656 -29.8455 -80.5204 87.7161 -10.9484 88.9832 -6.39978 TIMING: 39000 CPU: 334.495, 0.00852404/step Wall: 334.495, 0.00852404/step, 0.144435 hours remaining, 3797.117188 MB of memory in use. ENERGY: 39000 1932.4093 10271.3438 6936.1502 94.6686 -67967.4567 -682.7469 0.0000 0.0000 22142.5977 -27273.0340 312.9610 -49415.6317 -26947.0556 308.2362 -323.0010 -298.0656 310159.1076 -55.5606 -56.7906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 26.9552 -262.037 -17.4668 -262.037 -18.4152 169.57 -17.4668 169.57 -388.912 GPRESSURE: 39500 146.032 -151.205 -9.652 -351.695 -170.862 129.316 34.414 -10.851 -334.382 PRESSAVG: 39500 -22.664 -22.4852 11.2078 -22.4852 -30.6311 -50.9793 11.2078 -50.9793 -10.5972 GPRESSAVG: 39500 -22.9001 -25.062 11.5082 -21.5412 -30.7044 -52.4894 13.3289 -50.7715 -9.89101 TIMING: 39500 CPU: 338.736, 0.00848203/step Wall: 338.736, 0.00848203/step, 0.142545 hours remaining, 3797.117188 MB of memory in use. ENERGY: 39500 1910.0640 10383.4961 6911.8130 81.6935 -67781.9390 -730.5393 0.0000 0.0000 21874.9840 -27350.4276 309.1785 -49225.4116 -27188.7361 310.5708 -126.7908 -119.7374 310286.6046 -21.2974 -21.1652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 120.982 183.319 128.837 183.319 111.192 -472.188 128.837 -472.188 80.8848 GPRESSURE: 40000 249.118 319.832 97.154 140.761 182.715 -427.302 67.3614 -337.837 -37.5076 PRESSAVG: 40000 59.0493 35.2698 19.5911 35.2698 132.68 -47.5106 19.5911 -47.5106 6.7819 GPRESSAVG: 40000 58.7411 34.8904 19.1271 37.6613 133.431 -48.7873 16.7177 -46.9699 6.52465 TIMING: 40000 CPU: 342.998, 0.00852299/step Wall: 342.998, 0.00852298/step, 0.14205 hours remaining, 3797.117188 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 1883.1329 10331.2791 6882.0296 72.7159 -67780.4758 -592.7255 0.0000 0.0000 22094.5160 -27109.5277 312.2814 -49204.0438 -26817.8861 310.5953 104.3527 131.4416 310684.1554 66.1703 66.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 345.543 LDB: ============== END OF LOAD BALANCING =============== 345.544 LDB: =============== DONE WITH MIGRATION ================ 345.545 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 345.883 LDB: Largest compute 128 load 0.051038 is 17.1% of average load 0.298643 LDB: Average compute 0.010242 is 3.4% of average load 0.298643 LDB: TIME 345.886 LOAD: AVG 0.298643 MAX 0.32572 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 345.888 LOAD: AVG 0.298643 MAX 0.32572 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 345.892 LOAD: AVG 0.298643 MAX 0.315082 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 345.895 LDB: =============== DONE WITH MIGRATION ================ 345.897 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 426.532 -297.919 106.812 -297.919 -154.546 -312.787 106.812 -312.787 305.258 GPRESSURE: 40500 294.019 -364.783 70.3426 -276.482 -144.248 -210.522 57.8477 -217.126 444.643 PRESSAVG: 40500 12.153 38.673 13.2247 38.673 166.018 -13.8066 13.2247 -13.8066 1.78152 GPRESSAVG: 40500 10.1354 37.4766 13.5334 39.0696 165.628 -13.9252 14.5091 -14.0798 1.73451 TIMING: 40500 CPU: 347.273, 0.00855066/step Wall: 347.273, 0.00855066/step, 0.141323 hours remaining, 3797.117188 MB of memory in use. ENERGY: 40500 1920.1215 10356.7935 6867.9658 89.1208 -67634.7504 -552.9438 0.0000 0.0000 21925.3818 -27028.3108 309.8909 -48953.6926 -26963.6425 312.3061 192.4148 198.1380 310731.7459 59.9840 59.1661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 -193.068 -437.11 -14.7251 -437.11 -461.125 526.832 -14.7251 526.832 -377.828 GPRESSURE: 41000 -70.5733 -354.374 -18.6632 -65.163 -405.072 504.946 10.7317 501.625 -434.04 PRESSAVG: 41000 -13.0565 22.5248 51.9503 22.5248 41.6412 68.7549 51.9503 68.7549 6.79879 GPRESSAVG: 41000 -12.5018 25.3484 52.2716 20.2084 42.2632 65.5056 53.4547 66.8074 7.25206 TIMING: 41000 CPU: 351.591, 0.00863498/step Wall: 351.591, 0.00863498/step, 0.141518 hours remaining, 3797.117188 MB of memory in use. ENERGY: 41000 1892.2966 10358.2897 6868.1100 96.3257 -67604.6346 -812.7172 0.0000 0.0000 21986.8339 -27215.4959 310.7594 -49202.3298 -27076.3657 311.7717 -344.0069 -303.2284 311002.1258 11.7945 12.3378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 306.976 -235.658 -257.865 -235.658 -27.0515 27.8412 -257.865 27.8412 402.032 GPRESSURE: 41500 256.342 -47.2444 -232.858 -74.4116 -25.0869 27.0731 -91.9358 67.6718 534.79 PRESSAVG: 41500 7.35375 -15.058 78.1394 -15.058 -59.3175 2.70726 78.1394 2.70726 -3.99238 GPRESSAVG: 41500 8.35477 -14.4918 77.0335 -14.6457 -60.58 1.28258 80.9804 1.96491 -3.67079 TIMING: 41500 CPU: 355.871, 0.00856119/step Wall: 355.871, 0.00856119/step, 0.139119 hours remaining, 3797.117188 MB of memory in use. ENERGY: 41500 1836.1468 10336.4994 6899.9887 81.8358 -67782.1387 -551.6379 0.0000 0.0000 22035.1544 -27144.1514 311.4424 -49179.3058 -26914.2680 309.9590 227.3188 255.3482 310177.1604 -18.6520 -18.6320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 359.305 LDB: ============== END OF LOAD BALANCING =============== 359.305 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 359.307 LDB: ============= START OF LOAD BALANCING ============== 359.659 LDB: Largest compute 128 load 0.054481 is 18.2% of average load 0.298703 LDB: Average compute 0.010260 is 3.4% of average load 0.298703 LDB: TIME 359.661 LOAD: AVG 0.298703 MAX 0.340098 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 359.664 LOAD: AVG 0.298703 MAX 0.340098 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 359.667 LOAD: AVG 0.298703 MAX 0.314979 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 359.669 LDB: =============== DONE WITH MIGRATION ================ 359.672 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 -82.8389 -237.142 65.8321 -237.142 -89.1571 109.135 65.8321 109.135 48.7543 GPRESSURE: 42000 -55.7496 -204.519 60.8487 -241.016 44.8304 243.38 -108.812 88.984 35.4521 PRESSAVG: 42000 34.59 8.62379 30.0371 8.62379 6.26762 -17.3511 30.0371 -17.3511 14.6534 GPRESSAVG: 42000 37.3461 10.951 31.1868 8.28576 6.22526 -16.2446 30.5814 -19.9178 14.0676 TIMING: 42000 CPU: 360.19, 0.00863788/step Wall: 360.19, 0.00863788/step, 0.139166 hours remaining, 3797.117188 MB of memory in use. ENERGY: 42000 1871.3538 10210.3309 6872.7628 82.5769 -67644.8291 -652.1890 0.0000 0.0000 22145.0579 -27114.9357 312.9957 -49259.9936 -26784.6704 309.2926 -41.0806 8.1776 311742.1037 18.5037 19.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 145.476 -265.174 -423.044 -265.174 -179.75 -276.893 -423.044 -276.893 -593.367 GPRESSURE: 42500 12.7728 -133.094 -417.098 106.935 -194.434 -344.534 -259.826 -186.267 -361.067 PRESSAVG: 42500 -32.5599 -19.4189 25.3089 -19.4189 16.2759 -7.41012 25.3089 -7.41012 -4.50917 GPRESSAVG: 42500 -29.8105 -17.2836 28.0892 -20.4576 14.6585 -7.79693 27.1081 -9.4396 -4.87209 TIMING: 42500 CPU: 364.407, 0.00843383/step Wall: 364.407, 0.00843383/step, 0.134707 hours remaining, 3797.117188 MB of memory in use. ENERGY: 42500 1901.7819 10389.4414 6881.6174 84.1567 -67935.0867 -729.7196 0.0000 0.0000 21827.6238 -27580.1851 308.5092 -49407.8089 -27477.6289 310.4906 -209.2133 -180.9092 310694.3152 -6.9310 -6.6747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 -315.883 -36.2693 -175.46 -36.2693 -30.1835 387.392 -175.46 387.392 -85.3693 GPRESSURE: 43000 -184.831 22.7402 -232.889 -97.083 -269.535 285.755 -131.465 264.525 42.5164 PRESSAVG: 43000 -40.2951 -20.5376 0.443885 -20.5376 -44.3586 43.169 0.443885 43.169 -12.0702 GPRESSAVG: 43000 -39.4928 -21.5187 0.692662 -22.2295 -45.6582 44.2089 0.321991 43.6894 -12.299 TIMING: 43000 CPU: 368.654, 0.00849433/step Wall: 368.654, 0.00849433/step, 0.134494 hours remaining, 3797.117188 MB of memory in use. ENERGY: 43000 1852.5012 10348.8847 6904.7109 83.9226 -67428.4853 -864.6326 0.0000 0.0000 21458.5581 -27644.5403 303.2928 -49103.0984 -27687.9200 309.7795 -143.8119 -137.2832 311429.0112 -32.2413 -32.4833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 372.871 LDB: ============== END OF LOAD BALANCING =============== 372.871 LDB: =============== DONE WITH MIGRATION ================ 372.872 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 373.209 LDB: Largest compute 128 load 0.052230 is 17.5% of average load 0.298038 LDB: Average compute 0.010203 is 3.4% of average load 0.298038 LDB: TIME 373.212 LOAD: AVG 0.298038 MAX 0.326835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 373.214 LOAD: AVG 0.298038 MAX 0.326835 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 373.217 LOAD: AVG 0.298038 MAX 0.314225 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 373.22 LDB: =============== DONE WITH MIGRATION ================ 373.222 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 313.158 -318.525 -127.946 -318.525 -154.016 -243.009 -127.946 -243.009 222.748 GPRESSURE: 43500 211.759 -138.466 -108.016 -247.552 15.8999 -309.427 -69.2227 -138.124 171.925 PRESSAVG: 43500 18.8221 -17.1141 59.5161 -17.1141 -74.8256 -5.87216 59.5161 -5.87216 4.41595 GPRESSAVG: 43500 20.2257 -18.4248 58.5616 -16.7795 -74.5077 -4.7103 59.56 -6.52656 4.36865 TIMING: 43500 CPU: 372.892, 0.00847576/step Wall: 372.892, 0.00847576/step, 0.133022 hours remaining, 3797.117188 MB of memory in use. ENERGY: 43500 1899.5757 10281.3477 6935.6687 77.5414 -67725.0858 -720.7666 0.0000 0.0000 21894.4076 -27357.3113 309.4531 -49251.7189 -27146.1031 308.3884 127.2966 133.1946 311139.0053 -17.1959 -16.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 370.194 35.533 -175.547 35.533 545.818 -289.932 -175.547 -289.932 349.531 GPRESSURE: 44000 354.938 130.012 14.0345 15.1001 665.177 -213.182 -268.965 -199.766 354.443 PRESSAVG: 44000 30.5974 70.8763 16.0789 70.8763 -13.1436 40.2164 16.0789 40.2164 10.0966 GPRESSAVG: 44000 31.5642 70.4352 14.1909 67.8805 -12.5981 41.8193 17.0383 42.2865 9.8779 TIMING: 44000 CPU: 377.077, 0.00837031/step Wall: 377.077, 0.00837031/step, 0.130205 hours remaining, 3797.117188 MB of memory in use. ENERGY: 44000 1858.5875 10299.1644 7005.3723 81.5619 -67927.3423 -454.1861 0.0000 0.0000 21976.2264 -27160.6159 310.6095 -49136.8422 -26905.8545 310.4640 421.8475 458.1859 309964.2588 9.1835 9.6147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 -222.35 288.98 204.079 288.98 -434.236 71.6188 204.079 71.6188 -228 GPRESSURE: 44500 -323.104 283.813 77.8651 251.35 -317.071 56.7141 49.402 56.5764 -197.204 PRESSAVG: 44500 -22.9698 56.0484 48.5631 56.0484 -40.6982 37.5309 48.5631 37.5309 1.85939 GPRESSAVG: 44500 -22.7017 54.76 47.8901 55.4053 -40.0169 36.9798 47.904 38.8108 2.59821 TIMING: 44500 CPU: 381.291, 0.0084272/step Wall: 381.291, 0.0084272/step, 0.129919 hours remaining, 3797.117188 MB of memory in use. ENERGY: 44500 1866.1855 10222.3738 6895.9564 90.1336 -67678.1443 -638.3986 0.0000 0.0000 22015.0878 -27226.8059 311.1588 -49241.8937 -27015.6485 310.3698 -294.8620 -279.1263 311558.8846 -20.6029 -20.0401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 386.34 LDB: ============== END OF LOAD BALANCING =============== 386.341 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 386.343 LDB: ============= START OF LOAD BALANCING ============== 386.676 LDB: Largest compute 128 load 0.051922 is 17.5% of average load 0.297015 LDB: Average compute 0.010172 is 3.4% of average load 0.297015 LDB: TIME 386.679 LOAD: AVG 0.297015 MAX 0.322993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 386.682 LOAD: AVG 0.297015 MAX 0.322993 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 386.684 LOAD: AVG 0.297015 MAX 0.313192 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 386.687 LDB: =============== DONE WITH MIGRATION ================ 386.689 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 157.122 92.9761 230.692 92.9761 -95.0604 -110.217 230.692 -110.217 463.538 GPRESSURE: 45000 112.426 229.232 28.1602 188.082 -28.9759 -43.7733 157.853 -98.392 429.881 PRESSAVG: 45000 -142.771 -19.9458 25.4542 -19.9458 -83.1997 -1.31128 25.4542 -1.31128 1.82741 GPRESSAVG: 45000 -143.57 -17.4431 26.0388 -18.3061 -82.1717 -2.85626 27.0399 -0.195361 1.89744 TIMING: 45000 CPU: 385.531, 0.00847976/step Wall: 385.531, 0.00847976/step, 0.129552 hours remaining, 3797.117188 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: 45000 1875.3002 10321.0289 6942.4002 75.6869 -67711.3500 -596.6909 0.0000 0.0000 21839.9475 -27253.6773 308.6833 -49093.6248 -27115.9580 310.5717 175.2000 171.1104 312362.5549 -74.7145 -74.6149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -145.229 160.258 -52.1737 160.258 -21.2905 43.7037 -52.1737 43.7037 339.342 GPRESSURE: 45500 -98.0262 -39.2373 -37.5492 153.394 1.56598 199.418 -204.884 66.1726 316.474 PRESSAVG: 45500 -124.071 4.05307 13.878 4.05307 -67.7678 47.4259 13.878 47.4259 15.7122 GPRESSAVG: 45500 -124.205 4.07581 12.6545 4.2316 -69.0327 46.9012 14.887 46.5854 16.6578 TIMING: 45500 CPU: 389.735, 0.00840894/step Wall: 389.735, 0.00840894/step, 0.127302 hours remaining, 3797.117188 MB of memory in use. ENERGY: 45500 1870.9865 10288.3753 6945.0454 91.0923 -67832.8601 -570.4180 0.0000 0.0000 22082.2988 -27125.4798 312.1087 -49207.7786 -26875.5268 310.4801 57.6076 73.3378 311288.3186 -58.7090 -58.8600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 77.0331 424.319 -44.3917 424.319 -50.4311 57.2962 -44.3917 57.2962 398.177 GPRESSURE: 46000 145.558 419.428 -81.8124 239.981 -137.151 -3.86037 -24.8935 63.2566 413.87 PRESSAVG: 46000 -65.7653 27.0073 -2.93543 27.0073 -12.6043 34.1025 -2.93543 34.1025 10.4665 GPRESSAVG: 46000 -65.2987 27.5256 -3.42272 25.7199 -14.067 33.5898 -0.752472 32.8652 8.42351 TIMING: 46000 CPU: 393.93, 0.00838935/step Wall: 393.93, 0.00838935/step, 0.12584 hours remaining, 3797.117188 MB of memory in use. ENERGY: 46000 1868.2800 10394.3753 6936.8985 78.5754 -67813.0847 -630.7602 0.0000 0.0000 21833.1290 -27332.5867 308.5870 -49165.7157 -27312.2826 311.0881 141.5929 140.7591 311817.4702 -22.6344 -23.6474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -546.5 -220.522 24.0744 -220.522 34.1372 -251.895 24.0744 -251.895 -382.118 GPRESSURE: 46500 -376.577 -223.95 -6.26473 -48.261 100.48 -359.919 -92.0646 -120.784 -570.183 PRESSAVG: 46500 2.69399 17.4094 33.6598 17.4094 16.2285 0.815606 33.6598 0.815606 0.442243 GPRESSAVG: 46500 3.84052 19.402 34.2377 17.9458 17.4948 0.365234 34.819 3.43931 0.4701 TIMING: 46500 CPU: 398.186, 0.00851129/step Wall: 398.186, 0.00851129/step, 0.126487 hours remaining, 3797.117188 MB of memory in use. ENERGY: 46500 1882.8867 10295.2967 6887.5691 88.0883 -67616.9256 -837.3306 0.0000 0.0000 22195.0282 -27105.3872 313.7020 -49300.4154 -26874.4840 311.1887 -298.1600 -282.0934 311118.9072 6.4549 7.2685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 399.871 LDB: ============== END OF LOAD BALANCING =============== 399.871 LDB: =============== DONE WITH MIGRATION ================ 399.872 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 400.211 LDB: Largest compute 128 load 0.057176 is 19.2% of average load 0.297836 LDB: Average compute 0.010226 is 3.4% of average load 0.297836 LDB: TIME 400.215 LOAD: AVG 0.297836 MAX 0.329643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 400.217 LOAD: AVG 0.297836 MAX 0.329643 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 400.22 LOAD: AVG 0.297836 MAX 0.313923 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 400.222 LDB: =============== DONE WITH MIGRATION ================ 400.224 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 10.2876 206.803 -40.0342 206.803 -423.346 353.561 -40.0342 353.561 -33.7563 GPRESSURE: 47000 -55.1606 375.55 -12.5784 139.454 -323.693 233.64 -155.704 231.576 -115.68 PRESSAVG: 47000 18.1034 12.284 18.1649 12.284 91.639 -18.8059 18.1649 -18.8059 13.8489 GPRESSAVG: 47000 18.7455 10.9482 17.5648 10.4546 90.1842 -20.9431 18.8754 -21.1762 14.2928 TIMING: 47000 CPU: 402.435, 0.00849822/step Wall: 402.435, 0.00849822/step, 0.125113 hours remaining, 3797.117188 MB of memory in use. ENERGY: 47000 1852.7799 10426.3373 6933.4944 77.7515 -67811.1515 -769.7918 0.0000 0.0000 21851.1396 -27439.4406 308.8415 -49290.5801 -27281.7538 310.6810 -148.9383 -164.8445 311433.6747 41.1971 41.0742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -288.022 -200.924 11.086 -200.924 -396.756 65.7801 11.086 65.7801 324.689 GPRESSURE: 47500 -330.432 -298.075 10.1544 -130.886 -278.168 0.40292 79.733 162.03 200.518 PRESSAVG: 47500 -154.61 24.8206 -27.2725 24.8206 -68.5555 21.1384 -27.2725 21.1384 -3.14591 GPRESSAVG: 47500 -155.388 23.2721 -27.06 26.3313 -66.9816 22.8373 -26.4092 22.7902 -3.26906 TIMING: 47500 CPU: 406.678, 0.00848558/step Wall: 406.678, 0.00848558/step, 0.123748 hours remaining, 3797.117188 MB of memory in use. ENERGY: 47500 1859.0526 10295.6373 6932.6942 90.1280 -68063.0296 -494.0793 0.0000 0.0000 21963.8463 -27415.7504 310.4345 -49379.5967 -27214.2944 309.1727 -120.0297 -136.0274 311685.7742 -75.4372 -75.2131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 25.088 301.964 131.095 301.964 141.731 -3.78264 131.095 -3.78264 -591.334 GPRESSURE: 48000 0.789048 233.354 190.003 99.9675 61.7731 -96.3221 -55.4989 59.9087 -509.546 PRESSAVG: 48000 -58.5167 61.8301 -28.4522 61.8301 139.837 -9.64104 -28.4522 -9.64104 1.33581 GPRESSAVG: 48000 -58.7853 62.8785 -29.8552 60.385 138.759 -8.76796 -28.6138 -10.7017 2.18904 TIMING: 48000 CPU: 410.929, 0.00850347/step Wall: 410.929, 0.00850347/step, 0.122828 hours remaining, 3797.117188 MB of memory in use. ENERGY: 48000 1871.3553 10412.6584 6918.7644 91.0587 -67971.6226 -638.7423 0.0000 0.0000 22012.3729 -27304.1554 311.1204 -49316.5283 -27044.2803 309.2797 -141.5049 -148.9946 310914.7970 27.5521 27.3877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 413.464 LDB: ============== END OF LOAD BALANCING =============== 413.464 LDB: =============== DONE WITH MIGRATION ================ 413.465 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 413.806 LDB: Largest compute 128 load 0.060097 is 20.1% of average load 0.299019 LDB: Average compute 0.010233 is 3.4% of average load 0.299019 LDB: TIME 413.809 LOAD: AVG 0.299019 MAX 0.330893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 413.811 LOAD: AVG 0.299019 MAX 0.330893 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 413.816 LOAD: AVG 0.299019 MAX 0.315474 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 413.819 LDB: =============== DONE WITH MIGRATION ================ 413.821 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 508.624 -408.874 56.9477 -408.874 562.983 -307.415 56.9477 -307.415 645.999 GPRESSURE: 48500 523.015 -506.867 -66.8102 -278.542 564.061 -394.999 116.014 -505.629 716.878 PRESSAVG: 48500 102.141 19.6746 12.2243 19.6746 185.719 16.6539 12.2243 16.6539 1.82796 GPRESSAVG: 48500 101.508 19.0696 11.7591 18.2193 184.433 16.9679 13.2519 17.5441 0.971794 TIMING: 48500 CPU: 415.187, 0.00851553/step Wall: 415.187, 0.00851553/step, 0.121819 hours remaining, 3797.117188 MB of memory in use. ENERGY: 48500 1799.9987 10297.2572 6925.8728 83.9515 -67943.4293 -451.0207 0.0000 0.0000 22101.5228 -27185.8469 312.3804 -49287.3698 -26978.2750 309.3628 572.5355 601.3181 310904.0259 96.5627 95.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 674.836 238.615 199.431 238.615 112.585 -276.862 199.431 -276.862 894.657 GPRESSURE: 49000 706.22 270.948 228.165 241.645 42.7922 -150.775 265.707 -286.119 903.251 PRESSAVG: 49000 22.9653 18.995 14.8805 18.995 57.6013 -34.0455 14.8805 -34.0455 -4.8297 GPRESSAVG: 49000 24.3801 20.3253 13.5946 18.2136 57.384 -34.2125 13.5912 -30.2051 -4.82783 TIMING: 49000 CPU: 419.439, 0.00850417/step Wall: 419.439, 0.00850417/step, 0.120476 hours remaining, 3797.117188 MB of memory in use. ENERGY: 49000 1809.2120 10356.3856 6922.3910 100.4262 -68178.6655 -325.8392 0.0000 0.0000 22030.4914 -27285.5984 311.3765 -49316.0899 -27193.2477 310.6348 560.6925 550.7543 310373.8994 25.2456 25.6454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -587.645 -176.746 90.6772 -176.746 -94.5239 -268.174 90.6772 -268.174 119.214 GPRESSURE: 49500 -467.882 -124.013 28.1823 -222.237 -155.536 -294.769 30.5141 -213.006 189.239 PRESSAVG: 49500 -15.0656 50.0969 67.0587 50.0969 -0.876393 -39.1006 67.0587 -39.1006 -17.0056 GPRESSAVG: 49500 -15.844 50.8565 65.1353 52.4038 -0.315449 -38.0117 68.2157 -38.4455 -16.4384 TIMING: 49500 CPU: 423.688, 0.0084973/step Wall: 423.688, 0.0084973/step, 0.119198 hours remaining, 3797.117188 MB of memory in use. ENERGY: 49500 1871.9162 10409.2311 6963.5719 89.5921 -67911.0645 -658.9764 0.0000 0.0000 22096.7347 -27138.9949 312.3127 -49235.7296 -26833.2060 310.2377 -187.6514 -144.7263 310375.7272 -10.9825 -10.8660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 427.073 LDB: ============== END OF LOAD BALANCING =============== 427.073 LDB: =============== DONE WITH MIGRATION ================ 427.074 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 427.415 LDB: Largest compute 128 load 0.063359 is 21.2% of average load 0.298804 LDB: Average compute 0.010227 is 3.4% of average load 0.298804 LDB: TIME 427.418 LOAD: AVG 0.298804 MAX 0.327059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.12 MB LDB: TIME 427.42 LOAD: AVG 0.298804 MAX 0.327059 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: TIME 427.424 LOAD: AVG 0.298804 MAX 0.315241 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3797.12 MB LDB: ============== END OF LOAD BALANCING =============== 427.426 LDB: =============== DONE WITH MIGRATION ================ 427.428 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 9.58247 -150.637 144.825 -150.637 -178.999 204.02 144.825 204.02 -66.4335 GPRESSURE: 50000 -83.4248 -210.641 82.0116 25.4049 -159.607 38.5277 207.063 228.297 84.7314 PRESSAVG: 50000 -42.0176 -12.181 -45.2023 -12.181 -110.961 -20.7371 -45.2023 -20.7371 3.78101 GPRESSAVG: 50000 -40.8716 -10.839 -45.637 -10.0366 -110.73 -19.4052 -46.6084 -21.1281 6.17813 TIMING: 50000 CPU: 427.938, 0.00850089/step Wall: 427.938, 0.00850089/step, 0.118068 hours remaining, 3797.117188 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: 50000 1855.1251 10408.4290 6962.2597 65.9240 -67845.1147 -676.3654 0.0000 0.0000 21949.7600 -27279.9823 310.2354 -49229.7423 -27153.8095 310.9852 -78.6167 -52.7669 311373.3083 -49.7327 -48.4745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 127.476 37.4397 29.9908 37.4397 412.919 -123.775 29.9908 -123.775 -28.0255 GPRESSURE: 50500 158.698 148.229 -59.7023 -36.0657 472.403 -12.148 -5.28175 74.0015 -131.168 PRESSAVG: 50500 25.9216 -18.5586 11.9489 -18.5586 -1.65569 45.4874 11.9489 45.4874 -8.52313 GPRESSAVG: 50500 26.7334 -17.3477 11.1973 -17.4306 -2.2377 45.3082 12.7048 45.0141 -7.04882 TIMING: 50500 CPU: 432.165, 0.00845337/step Wall: 432.165, 0.00845337/step, 0.116234 hours remaining, 3797.117188 MB of memory in use. ENERGY: 50500 1819.1107 10329.9357 6900.1080 91.8463 -68113.2904 -448.6203 0.0000 0.0000 21940.4829 -27480.4272 310.1043 -49420.9101 -27306.1133 309.1548 170.7900 166.6443 310725.1926 5.2476 5.8156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -446.675 162.578 157.208 162.578 -496.558 110.909 157.208 110.909 -250.322 GPRESSURE: 51000 -410.175 81.8257 412.569 43.8852 -335.935 171.537 152.059 111.302 -352.706 PRESSAVG: 51000 -33.672 8.65949 40.0739 8.65949 -27.3036 84.2026 40.0739 84.2026 -8.56257 GPRESSAVG: 51000 -33.3404 6.67897 40.7973 9.00993 -27.8738 83.7125 39.6714 86.7388 -8.86906 TIMING: 51000 CPU: 436.415, 0.00850064/step Wall: 436.415, 0.00850064/step, 0.115703 hours remaining, 3803.117188 MB of memory in use. ENERGY: 51000 1910.2339 10394.3566 6885.4453 83.8470 -67708.4903 -723.2995 0.0000 0.0000 21931.6985 -27226.2084 309.9801 -49157.9069 -27028.1704 309.3298 -397.8516 -366.2718 311298.2220 -23.1794 -23.3611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 440.626 LDB: ============== END OF LOAD BALANCING =============== 440.626 LDB: =============== DONE WITH MIGRATION ================ 440.627 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 440.966 LDB: Largest compute 128 load 0.064656 is 21.6% of average load 0.298699 LDB: Average compute 0.010229 is 3.4% of average load 0.298699 LDB: TIME 440.968 LOAD: AVG 0.298699 MAX 0.324368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 440.971 LOAD: AVG 0.298699 MAX 0.324368 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 440.974 LOAD: AVG 0.298699 MAX 0.315142 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 440.977 LDB: =============== DONE WITH MIGRATION ================ 440.979 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 120.711 122.669 -318.626 122.669 70.5601 -169.843 -318.626 -169.843 318.593 GPRESSURE: 51500 187.226 14.5227 -264.553 219.293 84.5465 -158.746 -308.799 -98.3957 266.088 PRESSAVG: 51500 1.08862 -35.9909 59.4634 -35.9909 -61.3205 29.4346 59.4634 29.4346 3.92878 GPRESSAVG: 51500 0.520748 -34.9155 56.9038 -35.888 -60.4383 27.114 60.719 30.8777 3.60954 TIMING: 51500 CPU: 440.661, 0.00849241/step Wall: 440.661, 0.00849241/step, 0.114412 hours remaining, 3803.117188 MB of memory in use. ENERGY: 51500 1831.1913 10300.8397 6912.8406 81.0167 -67611.2554 -678.7424 0.0000 0.0000 21914.9585 -27249.1510 309.7435 -49164.1095 -27113.8770 310.3538 169.9547 179.2871 311201.2453 -18.7677 -18.7693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 -454.56 122.747 118.844 122.747 162.714 -155.869 118.844 -155.869 -575.034 GPRESSURE: 52000 -363.168 96.8978 212.456 72.7625 153.47 -199.544 95.7684 -82.8749 -580.291 PRESSAVG: 52000 -73.4551 -68.8783 35.345 -68.8783 -44.3982 17.6613 35.345 17.6613 12.1244 GPRESSAVG: 52000 -71.0904 -69.4257 35.7875 -70.4394 -46.3508 19.9401 37.2972 16.598 10.5645 TIMING: 52000 CPU: 444.909, 0.0084958/step Wall: 444.909, 0.0084958/step, 0.113277 hours remaining, 3803.117188 MB of memory in use. ENERGY: 52000 1846.9841 10341.3208 6893.7757 79.3920 -67706.8646 -710.0370 0.0000 0.0000 21919.7604 -27335.6686 309.8114 -49255.4290 -27199.8092 309.3841 -288.9602 -263.3300 311084.1143 -35.2430 -35.6255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 313.569 -244.723 -477.057 -244.723 -832.769 76.3719 -477.057 76.3719 -278.64 GPRESSURE: 52500 328.932 -130.887 -413.696 -297.195 -949.479 151.238 -266.056 -189.8 -168.705 PRESSAVG: 52500 83.1703 -96.1388 -112.494 -96.1388 94.1105 1.61595 -112.494 1.61595 7.0729 GPRESSAVG: 52500 84.4477 -97.2117 -114.123 -95.8471 94.0463 0.419589 -112.186 -0.199807 6.88695 TIMING: 52500 CPU: 449.173, 0.0085274/step Wall: 449.173, 0.0085274/step, 0.112514 hours remaining, 3803.117188 MB of memory in use. ENERGY: 52500 1834.7720 10336.5646 6922.7739 93.9999 -67546.1001 -777.0258 0.0000 0.0000 21596.4741 -27538.5413 305.2421 -49135.0154 -27511.3982 310.5634 -265.9468 -263.0837 311093.9281 61.4512 61.7936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 454.271 LDB: ============== END OF LOAD BALANCING =============== 454.271 LDB: =============== DONE WITH MIGRATION ================ 454.272 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.618 LDB: Largest compute 128 load 0.060184 is 20.1% of average load 0.299289 LDB: Average compute 0.010262 is 3.4% of average load 0.299289 LDB: TIME 454.62 LOAD: AVG 0.299289 MAX 0.333643 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 454.623 LOAD: AVG 0.299289 MAX 0.333643 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 454.628 LOAD: AVG 0.299289 MAX 0.315701 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 454.63 LDB: =============== DONE WITH MIGRATION ================ 454.632 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 390.975 40.81 -306.474 40.81 69.2655 -340.175 -306.474 -340.175 670.333 GPRESSURE: 53000 631.096 -7.61541 -219.698 176.096 101.726 -373.554 -96.9059 -90.7389 518.127 PRESSAVG: 53000 64.5798 -13.5784 -81.9844 -13.5784 -32.7271 3.62356 -81.9844 3.62356 -4.41748 GPRESSAVG: 53000 64.7471 -16.0195 -80.9536 -15.5013 -34.2754 6.13517 -83.7438 2.09916 -4.39005 TIMING: 53000 CPU: 453.474, 0.00860287/step Wall: 453.474, 0.00860287/step, 0.112315 hours remaining, 3803.117188 MB of memory in use. ENERGY: 53000 1858.0808 10265.8544 6908.5747 78.6882 -67953.0377 -436.5798 0.0000 0.0000 21902.1406 -27376.2788 309.5624 -49278.4193 -27119.6908 308.3392 376.8581 416.9832 310053.9639 9.1451 8.6939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 489.31 31.9547 -513.568 31.9547 -498.466 -72.4793 -513.568 -72.4793 -554.692 GPRESSURE: 53500 356.969 -44.8182 -261.705 -2.45287 -457.469 -190.269 -331.832 -276.094 -467.645 PRESSAVG: 53500 -115.348 -27.0486 -72.8292 -27.0486 -83.4646 -72.3565 -72.8292 -72.3565 11.2351 GPRESSAVG: 53500 -116.911 -27.7508 -71.1067 -28.7631 -84.081 -73.4887 -69.6558 -74.3375 13.529 TIMING: 53500 CPU: 457.714, 0.00847863/step Wall: 457.714, 0.00847863/step, 0.109516 hours remaining, 3803.117188 MB of memory in use. ENERGY: 53500 1895.3680 10388.9883 6909.1448 88.4269 -67643.7212 -889.7551 0.0000 0.0000 21892.9451 -27358.6031 309.4324 -49251.5482 -27165.3948 308.2863 -187.9491 -189.3817 310978.6198 -62.5257 -62.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 221.641 -48.5144 -282.363 -48.5144 229.376 252.192 -282.363 252.192 -29.019 GPRESSURE: 54000 215.544 -143.392 -216.478 125.995 296.857 316.537 -152.581 196.699 -13.2106 PRESSAVG: 54000 43.5372 -14.7683 -27.4388 -14.7683 -21.7797 -50.3563 -27.4388 -50.3563 -2.57977 GPRESSAVG: 54000 43.5108 -15.0443 -27.1524 -15.6569 -22.2188 -51.5964 -26.3148 -48.7718 -0.940858 TIMING: 54000 CPU: 461.948, 0.00846827/step Wall: 461.948, 0.00846827/step, 0.108206 hours remaining, 3803.117188 MB of memory in use. ENERGY: 54000 1816.9609 10336.4258 6926.7503 95.7130 -67843.3359 -563.1562 0.0000 0.0000 21902.5805 -27328.0616 309.5686 -49230.6421 -27136.7018 309.3765 140.6660 166.3969 310671.1078 6.3926 6.7837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -127.655 -308.415 -115.886 -308.415 66.247 -357.483 -115.886 -357.483 -684.238 GPRESSURE: 54500 -23.7716 -324.203 -153.262 -184.645 -76.6417 -399.912 -145.608 -351.367 -640.186 PRESSAVG: 54500 5.69594 -58.8544 0.152985 -58.8544 -41.6308 -53.93 0.152985 -53.93 8.6453 GPRESSAVG: 54500 5.47236 -55.1203 -1.59353 -58.6897 -40.7684 -52.6149 0.978866 -53.5773 7.59525 TIMING: 54500 CPU: 466.186, 0.00847615/step Wall: 466.186, 0.00847615/step, 0.107129 hours remaining, 3803.117188 MB of memory in use. ENERGY: 54500 1846.7614 10341.6473 6939.3478 92.7379 -67614.9485 -756.6094 0.0000 0.0000 21976.5126 -27174.5508 310.6135 -49151.0635 -26988.6309 309.3573 -248.5486 -246.8663 311335.6112 -9.0965 -9.2336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 467.887 LDB: ============== END OF LOAD BALANCING =============== 467.887 LDB: =============== DONE WITH MIGRATION ================ 467.888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 468.231 LDB: Largest compute 128 load 0.065873 is 22.1% of average load 0.298001 LDB: Average compute 0.010228 is 3.4% of average load 0.298001 LDB: TIME 468.233 LOAD: AVG 0.298001 MAX 0.323781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 468.236 LOAD: AVG 0.298001 MAX 0.323781 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 468.24 LOAD: AVG 0.298001 MAX 0.314365 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 468.243 LDB: =============== DONE WITH MIGRATION ================ 468.245 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 55000 TO 310 KELVIN. PRESSURE: 55000 -422.157 161.6 138.739 161.6 262.119 -28.6657 138.739 -28.6657 -808.691 GPRESSURE: 55000 -229.971 107.64 64.1697 50.3029 110.402 -106.005 -0.868573 -13.1309 -808.522 PRESSAVG: 55000 -63.3477 -59.3319 1.33569 -59.3319 -43.9901 32.1883 1.33569 32.1883 7.36418 GPRESSAVG: 55000 -60.4738 -61.8573 0.228427 -60.5234 -45.4891 31.8569 2.25604 32.2477 4.60749 TIMING: 55000 CPU: 470.464, 0.00855507/step Wall: 470.464, 0.00855507/step, 0.106938 hours remaining, 3803.117188 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: 55000 1848.7649 10382.6198 6943.3676 88.0811 -67328.9102 -893.2640 0.0000 0.0000 21871.0206 -27088.3202 309.1225 -48959.3408 -26868.8268 309.9282 -322.9096 -309.3639 311829.1966 -33.3245 -33.7852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -115.198 -132.12 133.75 -132.12 116.817 -229.272 133.75 -229.272 -154.271 GPRESSURE: 55500 -105.082 -342.858 186.475 68.7974 180.94 -5.12021 28.4021 -237.719 -149.893 PRESSAVG: 55500 33.0337 -53.1609 -20.2076 -53.1609 23.3351 -5.81824 -20.2076 -5.81824 13.2712 GPRESSAVG: 55500 31.2503 -52.7094 -20.6036 -52.5914 24.5339 -6.06836 -18.6798 -6.87805 11.6868 TIMING: 55500 CPU: 474.691, 0.00845427/step Wall: 474.691, 0.00845427/step, 0.104504 hours remaining, 3803.117188 MB of memory in use. ENERGY: 55500 1895.1305 10368.9546 6911.2788 95.1669 -68043.0046 -406.5595 0.0000 0.0000 21915.2691 -27263.7641 309.7479 -49179.0333 -27100.4973 311.3330 -50.8842 -24.6784 311200.3752 23.2133 22.4903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 -239.01 94.3454 -59.0635 94.3454 336.422 212.81 -59.0635 212.81 530.099 GPRESSURE: 56000 -249.748 3.17783 50.3912 54.3629 312.013 175.066 -220.284 73.3973 600.452 PRESSAVG: 56000 -40.7687 -108.051 -18.0439 -108.051 -59.7174 -21.5138 -18.0439 -21.5138 2.65281 GPRESSAVG: 56000 -41.4863 -108.116 -16.0167 -107.132 -60.157 -24.4666 -21.1871 -18.519 1.77617 TIMING: 56000 CPU: 478.946, 0.00851129/step Wall: 478.946, 0.00851129/step, 0.104027 hours remaining, 3803.117188 MB of memory in use. ENERGY: 56000 1852.5288 10381.6097 6878.7712 82.2797 -67727.3230 -746.7462 0.0000 0.0000 21943.8430 -27335.0368 310.1518 -49278.8798 -27230.1685 310.9466 209.1702 220.9058 311462.5798 -32.6111 -33.2890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 481.467 LDB: ============== END OF LOAD BALANCING =============== 481.468 LDB: =============== DONE WITH MIGRATION ================ 481.469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 481.808 LDB: Largest compute 128 load 0.058295 is 19.5% of average load 0.298889 LDB: Average compute 0.010219 is 3.4% of average load 0.298889 LDB: TIME 481.811 LOAD: AVG 0.298889 MAX 0.32144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 481.813 LOAD: AVG 0.298889 MAX 0.32144 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 481.815 LOAD: AVG 0.298889 MAX 0.315167 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 481.818 LDB: =============== DONE WITH MIGRATION ================ 481.82 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -1.36391 -160.628 21.335 -160.628 -265.737 191.254 21.335 191.254 430.929 GPRESSURE: 56500 -10.4775 -214.7 22.8081 -219.965 -84.8787 39.063 35.6425 37.6204 438.581 PRESSAVG: 56500 -18.7177 -27.784 -18.1928 -27.784 -34.7449 -25.4851 -18.1928 -25.4851 -3.43134 GPRESSAVG: 56500 -18.7106 -27.056 -18.3483 -26.8595 -33.8387 -25.991 -17.9855 -26.8735 -3.8546 TIMING: 56500 CPU: 483.165, 0.00843698/step Wall: 483.165, 0.00843698/step, 0.101947 hours remaining, 3803.117188 MB of memory in use. ENERGY: 56500 1903.9519 10324.6167 6916.3364 83.5607 -67687.9109 -577.4242 0.0000 0.0000 21996.4695 -27040.3998 310.8956 -49036.8693 -26739.3963 309.5725 54.6092 114.4082 310176.8317 -18.9646 -18.8013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 -711.468 -367.799 -321.012 -367.799 -63.7224 41.6514 -321.012 41.6514 -412.809 GPRESSURE: 57000 -623.165 -286.848 -390.758 -177.939 -18.131 -248.239 -350.529 113.33 -461.815 PRESSAVG: 57000 -92.6908 -21.3854 -33.9911 -21.3854 -33.82 9.74353 -33.9911 9.74353 7.14563 GPRESSAVG: 57000 -91.6279 -24.2158 -34.2017 -20.8102 -34.6094 9.37243 -35.1619 10.3294 9.78661 TIMING: 57000 CPU: 487.43, 0.00853095/step Wall: 487.43, 0.00853095/step, 0.101898 hours remaining, 3803.117188 MB of memory in use. ENERGY: 57000 1804.3586 10360.9856 6890.2987 89.1060 -67607.1268 -759.9693 0.0000 0.0000 21807.6225 -27414.7247 308.2265 -49222.3472 -27298.0603 310.1152 -395.9996 -367.7038 310976.9400 -39.7884 -38.8169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 -141.488 -568.766 -477.023 -568.766 1201.58 -97.5396 -477.023 -97.5396 270.926 GPRESSURE: 57500 -0.969138 -472.737 -369.889 -573.74 1109.67 -8.60886 -700.794 -103.687 255.972 PRESSAVG: 57500 -59.5721 -60.9603 -44.1769 -60.9603 -51.0191 43.0848 -44.1769 43.0848 -11.8824 GPRESSAVG: 57500 -60.1945 -60.317 -43.8794 -63.0988 -51.5396 43.6343 -43.8087 43.1863 -13.0886 TIMING: 57500 CPU: 491.725, 0.00858853/step Wall: 491.725, 0.00858853/step, 0.101392 hours remaining, 3803.117188 MB of memory in use. ENERGY: 57500 1865.6361 10325.3140 6961.3384 91.2927 -67976.7239 -512.6315 0.0000 0.0000 21889.0077 -27356.7664 309.3767 -49245.7740 -27292.0505 309.2794 443.6725 454.8912 310391.6416 -40.8245 -41.6076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 495.109 LDB: ============== END OF LOAD BALANCING =============== 495.109 LDB: =============== DONE WITH MIGRATION ================ 495.111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 495.449 LDB: Largest compute 128 load 0.062531 is 21.0% of average load 0.298467 LDB: Average compute 0.010204 is 3.4% of average load 0.298467 LDB: TIME 495.452 LOAD: AVG 0.298467 MAX 0.327199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 495.455 LOAD: AVG 0.298467 MAX 0.327199 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 495.459 LOAD: AVG 0.298467 MAX 0.314878 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 495.462 LDB: =============== DONE WITH MIGRATION ================ 495.464 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58000 TO 310 KELVIN. PRESSURE: 58000 -116.944 270.174 -32.5727 270.174 -474.65 27.3013 -32.5727 27.3013 11.3354 GPRESSURE: 58000 -180.636 307.385 254.386 283.209 -369.535 -55.2951 121.821 81.6927 -101.08 PRESSAVG: 58000 -60.6908 -74.3218 -32.964 -74.3218 -118.788 -13.4785 -32.964 -13.4785 -12.8712 GPRESSAVG: 58000 -59.3833 -74.049 -32.3004 -75.5872 -119.191 -13.9856 -32.9037 -14.923 -12.277 TIMING: 58000 CPU: 495.978, 0.00850617/step Wall: 495.978, 0.00850617/step, 0.0992386 hours remaining, 3803.117188 MB of memory in use. ENERGY: 58000 1830.0765 10396.5900 6892.0317 97.9700 -67817.7381 -636.3742 0.0000 0.0000 21881.5270 -27355.9170 309.2710 -49237.4440 -27275.0251 309.9973 -193.4195 -217.0836 310867.2206 -64.1168 -63.6171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 464.859 134.424 83.7357 134.424 -348.697 -383.844 83.7357 -383.844 783.924 GPRESSURE: 58500 469.68 -12.0502 -8.30613 22.3129 -345.235 -377.457 -111.914 -407.955 851.875 PRESSAVG: 58500 -81.1286 -41.6001 -0.993502 -41.6001 -26.0111 65.5342 -0.993502 65.5342 15.7143 GPRESSAVG: 58500 -81.2084 -43.2041 -2.45181 -41.7516 -28.2275 64.6044 -0.766517 67.6556 14.5824 TIMING: 58500 CPU: 500.209, 0.00846185/step Wall: 500.209, 0.00846185/step, 0.0975464 hours remaining, 3803.117188 MB of memory in use. ENERGY: 58500 1921.2029 10521.9658 6919.6362 97.8224 -68038.1672 -499.2806 0.0000 0.0000 21995.4267 -27081.3938 310.8809 -49076.8205 -26918.3833 310.2393 300.0287 325.4401 310769.4338 -30.4751 -31.6178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 -298.022 221.809 83.5703 221.809 -409.175 693.216 83.5703 693.216 -259.051 GPRESSURE: 59000 -102.314 255.913 -20.5044 282.98 -515.236 550.083 -105.781 375.043 -343.456 PRESSAVG: 59000 -46.4403 -16.2936 -36.371 -16.2936 -102.758 -67.8882 -36.371 -67.8882 -7.46755 GPRESSAVG: 59000 -45.6155 -16.5192 -35.0262 -15.8623 -103.087 -65.4866 -37.2067 -69.9617 -7.04447 TIMING: 59000 CPU: 504.454, 0.00849082/step Wall: 504.454, 0.00849082/step, 0.096701 hours remaining, 3803.117188 MB of memory in use. ENERGY: 59000 1892.4680 10380.9357 6880.6102 93.5731 -67780.3028 -704.6596 0.0000 0.0000 21870.6915 -27366.6840 309.1179 -49237.3755 -27279.8846 311.0807 -322.0827 -320.3355 312009.3365 -52.2221 -51.9157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 508.68 LDB: ============== END OF LOAD BALANCING =============== 508.68 LDB: =============== DONE WITH MIGRATION ================ 508.681 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 509.019 LDB: Largest compute 128 load 0.058827 is 19.7% of average load 0.298436 LDB: Average compute 0.010219 is 3.4% of average load 0.298436 LDB: TIME 509.022 LOAD: AVG 0.298436 MAX 0.321862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3803.12 MB LDB: TIME 509.024 LOAD: AVG 0.298436 MAX 0.321862 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: TIME 509.028 LOAD: AVG 0.298436 MAX 0.314508 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3803.12 MB LDB: ============== END OF LOAD BALANCING =============== 509.03 LDB: =============== DONE WITH MIGRATION ================ 509.032 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -15.0055 -405.058 -144.541 -405.058 -60.4146 137.083 -144.541 137.083 -346.76 GPRESSURE: 59500 14.7352 -173.313 -134.742 -294.23 -145.998 193.061 -50.487 -42.4739 -277.237 PRESSAVG: 59500 -140.549 -61.2259 -28.3011 -61.2259 -132.111 2.62099 -28.3011 2.62099 0.0425404 GPRESSAVG: 59500 -140.215 -61.9163 -27.3291 -59.7961 -130.582 0.962205 -27.534 3.02407 -1.61635 TIMING: 59500 CPU: 508.7, 0.00849193/step Wall: 508.7, 0.00849193/step, 0.0955342 hours remaining, 3803.117188 MB of memory in use. ENERGY: 59500 1905.2906 10491.2554 6894.2223 91.0948 -67780.5844 -748.1468 0.0000 0.0000 21743.6712 -27403.1969 307.3226 -49146.8681 -27271.9059 309.1730 -140.7266 -136.1666 311384.4635 -90.8728 -90.8044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -505.917 -125.787 -67.7093 -125.787 63.1712 -60.3303 -67.7093 -60.3303 202.346 GPRESSURE: 60000 -459.04 -102.865 -9.20568 -143.719 137.159 -160.093 124.441 0.52323 197.78 PRESSAVG: 60000 -109.373 -46.7018 -30.5893 -46.7018 11.1291 13.7819 -30.5893 13.7819 19.3052 GPRESSAVG: 60000 -108.952 -45.5675 -28.5545 -48.9351 11.0009 13.0421 -28.3191 15.7254 20.2444 TIMING: 60000 CPU: 512.943, 0.00848522/step Wall: 512.943, 0.00848522/step, 0.0942802 hours remaining, 3809.117188 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 1879.7237 10423.0545 6895.6491 90.8042 -67769.7253 -562.9436 0.0000 0.0000 21889.3347 -27154.1028 309.3814 -49043.4375 -26958.1811 309.7038 -80.1331 -41.3671 311453.0395 -26.3130 -25.9022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 -275.018 395.037 -111.381 395.037 340.173 -211.83 -111.381 -211.83 874.851 GPRESSURE: 60500 -158.102 405.072 -18.5094 302.558 168.529 -115.886 -92.3476 -392.664 913.447 PRESSAVG: 60500 -189.094 -45.6008 -51.9073 -45.6008 -90.9294 -5.7364 -51.9073 -5.7364 -4.69637 GPRESSAVG: 60500 -187.803 -45.6832 -50.7337 -45.8959 -91.8849 -5.77175 -52.4457 -6.83217 -5.80253 TIMING: 60500 CPU: 517.163, 0.00844099/step Wall: 517.163, 0.00844099/step, 0.0926164 hours remaining, 3809.117188 MB of memory in use. ENERGY: 60500 1866.1956 10350.5958 6883.3613 80.2685 -67720.0093 -558.9052 0.0000 0.0000 21938.4294 -27160.0640 310.0753 -49098.4933 -26948.6387 309.9685 313.3352 307.9579 310985.8759 -94.9066 -95.1636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 522.233 LDB: ============== END OF LOAD BALANCING =============== 522.233 LDB: =============== DONE WITH MIGRATION ================ 522.234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 522.572 LDB: Largest compute 128 load 0.062932 is 21.1% of average load 0.298026 LDB: Average compute 0.010178 is 3.4% of average load 0.298026 LDB: TIME 522.575 LOAD: AVG 0.298026 MAX 0.331721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 522.577 LOAD: AVG 0.298026 MAX 0.331721 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 522.582 LOAD: AVG 0.298026 MAX 0.314368 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 522.584 LDB: =============== DONE WITH MIGRATION ================ 522.586 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 -42.2593 -409.519 -305.663 -409.519 -440.62 96.9573 -305.663 96.9573 -29.8269 GPRESSURE: 61000 -38.5415 -372.312 -325.185 -458.782 -333.455 169.888 -222.194 -63.2504 -147.974 PRESSAVG: 61000 -157.484 -57.1127 -44.3978 -57.1127 -67.3658 -8.56942 -44.3978 -8.56942 8.1201 GPRESSAVG: 61000 -159.076 -57.305 -43.5791 -56.2555 -66.0271 -10.3305 -42.29 -7.96565 8.1233 TIMING: 61000 CPU: 521.413, 0.00849955/step Wall: 521.413, 0.00849955/step, 0.0920784 hours remaining, 3809.117188 MB of memory in use. ENERGY: 61000 1870.6894 10431.6941 6864.6865 82.6449 -67641.8718 -692.3886 0.0000 0.0000 21827.4532 -27257.0922 308.5067 -49084.5454 -27116.4742 310.5807 -170.9020 -173.3235 312101.3792 -72.2432 -72.3265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -515.131 -425.2 13.4584 -425.2 -1107.14 -243.094 13.4584 -243.094 -175.524 GPRESSURE: 61500 -528.481 -411.457 -92.7661 -492.807 -1124.24 -252.52 -160.961 -211.684 -75.8003 PRESSAVG: 61500 -186.04 -20.5655 -57.4236 -20.5655 -128.78 -5.93248 -57.4236 -5.93248 4.00157 GPRESSAVG: 61500 -186.875 -22.3124 -58.5995 -18.9086 -127.38 -5.12414 -58.4535 -6.81146 5.03054 TIMING: 61500 CPU: 525.653, 0.00847993/step Wall: 525.653, 0.00847993/step, 0.0906881 hours remaining, 3809.117188 MB of memory in use. ENERGY: 61500 1872.3627 10427.8833 6849.6177 79.2373 -67528.4282 -729.9031 0.0000 0.0000 21986.8900 -27042.3402 310.7602 -49029.2302 -26899.2535 310.9215 -599.2640 -576.1724 311730.6356 -103.6060 -103.0750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 401.738 -121.06 -357.82 -121.06 108.294 -123.232 -357.82 -123.232 320.373 GPRESSURE: 62000 393.525 -39.885 -365.115 -193.263 116.963 -16.0786 -283.225 125.422 321.909 PRESSAVG: 62000 -48.9625 -11.1853 24.4374 -11.1853 -121.595 -71.5007 24.4374 -71.5007 6.24943 GPRESSAVG: 62000 -48.4846 -12.7349 23.2482 -11.1935 -120.344 -71.4082 21.7612 -70.0988 6.67468 TIMING: 62000 CPU: 529.885, 0.00846452/step Wall: 529.885, 0.00846452/step, 0.0893478 hours remaining, 3809.117188 MB of memory in use. ENERGY: 62000 1882.0994 10247.1404 6894.2916 83.2267 -67589.1254 -527.7165 0.0000 0.0000 21968.7635 -27041.3203 310.5040 -49010.0839 -26918.2400 311.2110 276.8014 277.4655 312288.6155 -54.7693 -54.0513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -551.802 -61.5293 -112.813 -61.5293 -239.278 494.153 -112.813 494.153 -638.428 GPRESSURE: 62500 -381.475 -103.365 4.127 -152.843 -304.249 497.559 -30.0665 705.172 -695.874 PRESSAVG: 62500 -68.6069 -17.6801 31.1235 -17.6801 -106.951 -53.2622 31.1235 -53.2622 0.00806481 GPRESSAVG: 62500 -67.2035 -15.1504 29.9279 -17.3102 -104.99 -52.9986 31.2331 -50.1702 -0.227755 TIMING: 62500 CPU: 534.132, 0.0084943/step Wall: 534.132, 0.0084943/step, 0.0884823 hours remaining, 3809.117188 MB of memory in use. ENERGY: 62500 1894.8208 10382.1439 6884.6369 80.1661 -67866.5306 -603.2085 0.0000 0.0000 21880.4365 -27347.5348 309.2556 -49227.9713 -27227.4839 309.4644 -476.5027 -460.5325 312567.4849 -58.5167 -57.4737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 535.828 LDB: ============== END OF LOAD BALANCING =============== 535.828 LDB: =============== DONE WITH MIGRATION ================ 535.829 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 536.172 LDB: Largest compute 128 load 0.045771 is 15.4% of average load 0.296625 LDB: Average compute 0.010188 is 3.4% of average load 0.296625 LDB: TIME 536.175 LOAD: AVG 0.296625 MAX 0.338199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.12 MB LDB: TIME 536.177 LOAD: AVG 0.296625 MAX 0.338199 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: TIME 536.182 LOAD: AVG 0.296625 MAX 0.312668 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3809.12 MB LDB: ============== END OF LOAD BALANCING =============== 536.184 LDB: =============== DONE WITH MIGRATION ================ 536.186 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63000 TO 310 KELVIN. PRESSURE: 63000 570.607 48.2391 233.956 48.2391 -17.8992 -163.716 233.956 -163.716 503.094 GPRESSURE: 63000 547.146 28.3724 374.652 164.104 113.124 -171.731 150.621 -21.6302 464.674 PRESSAVG: 63000 -68.657 26.3595 -66.3027 26.3595 10.1656 -60.9546 -66.3027 -60.9546 8.81296 GPRESSAVG: 63000 -68.297 27.1026 -67.4173 26.4316 11.0975 -58.1295 -68.8597 -61.7365 9.98193 TIMING: 63000 CPU: 538.375, 0.00848646/step Wall: 538.375, 0.00848646/step, 0.0872219 hours remaining, 3815.117188 MB of memory in use. ENERGY: 63000 1866.0795 10308.6520 6812.9372 79.6282 -67952.7389 -531.9253 0.0000 0.0000 21924.2063 -27493.1609 309.8742 -49417.3672 -27289.9653 310.4265 351.9339 374.9814 311508.6151 -16.5595 -15.7392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 424.42 1.46896 -47.022 1.46896 332.947 278.67 -47.022 278.67 -40.0931 GPRESSURE: 63500 399.296 26.8106 -127.042 144.05 297.762 219.324 19.2116 363.604 41.0558 PRESSAVG: 63500 -49.0287 -8.66575 -55.0009 -8.66575 15.8552 36.1208 -55.0009 36.1208 0.403441 GPRESSAVG: 63500 -47.8329 -7.58701 -54.0074 -7.10504 14.476 34.6242 -54.9372 36.0076 0.22104 TIMING: 63500 CPU: 542.584, 0.00841793/step Wall: 542.584, 0.00841793/step, 0.0853485 hours remaining, 3815.117188 MB of memory in use. ENERGY: 63500 1811.8288 10478.3043 6940.7647 87.0859 -67673.5735 -636.9571 0.0000 0.0000 21746.3852 -27246.1617 307.3609 -48992.5469 -27120.9677 310.2325 239.0916 246.0381 311121.3455 -10.9234 -11.0453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 -207.794 34.9561 -98.6257 34.9561 251.629 -264.648 -98.6257 -264.648 -97.4924 GPRESSURE: 64000 -275.346 120.942 71.1186 -106.205 182.836 -276.389 -48.32 -240.575 51.0408 PRESSAVG: 64000 -24.1086 -10.1548 2.55316 -10.1548 81.8304 0.872254 2.55316 0.872254 12.7157 GPRESSAVG: 64000 -25.8667 -9.14774 1.94208 -11.4756 82.71 -0.185657 3.19494 0.269013 13.6197 TIMING: 64000 CPU: 546.844, 0.00851995/step Wall: 546.844, 0.00851995/step, 0.0851995 hours remaining, 3815.117188 MB of memory in use. ENERGY: 64000 1906.6554 10249.2233 6899.4961 79.7424 -67726.5654 -754.5051 0.0000 0.0000 22000.9557 -27344.9977 310.9590 -49345.9533 -27210.5743 310.7192 -17.8859 -13.8231 311290.9741 23.4791 23.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 549.389 LDB: ============== END OF LOAD BALANCING =============== 549.389 LDB: =============== DONE WITH MIGRATION ================ 549.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 549.735 LDB: Largest compute 128 load 0.061250 is 20.6% of average load 0.297653 LDB: Average compute 0.010210 is 3.4% of average load 0.297653 LDB: TIME 549.738 LOAD: AVG 0.297653 MAX 0.339477 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 549.74 LOAD: AVG 0.297653 MAX 0.339477 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 549.745 LOAD: AVG 0.297653 MAX 0.313855 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 549.748 LDB: =============== DONE WITH MIGRATION ================ 549.75 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 56.0497 -32.0811 -279.194 -32.0811 204.885 33.8189 -279.194 33.8189 130.689 GPRESSURE: 64500 23.1937 -262.167 -176.722 -114.068 208.86 -94.593 -256.843 131.79 196.534 PRESSAVG: 64500 -61.1445 -87.5318 -42.6667 -87.5318 51.7818 -47.3944 -42.6667 -47.3944 8.23322 GPRESSAVG: 64500 -61.7553 -88.9002 -41.9338 -87.8025 50.0578 -49.362 -43.1613 -44.9994 10.0212 TIMING: 64500 CPU: 551.127, 0.00856629/step Wall: 551.127, 0.00856629/step, 0.0844732 hours remaining, 3815.117188 MB of memory in use. ENERGY: 64500 1889.0566 10323.5135 6826.5127 92.5220 -67885.5913 -787.7338 0.0000 0.0000 22032.7194 -27509.0009 311.4080 -49541.7203 -27241.0844 309.4256 130.5412 142.8624 310503.5016 -0.3765 -0.5587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 50.1286 -117.019 243.313 -117.019 447.156 -295.144 243.313 -295.144 52.4494 GPRESSURE: 65000 -52.5739 -16.7528 330.502 -1.96736 389.439 -374.027 283.129 -230.251 217.889 PRESSAVG: 65000 -175.653 -0.162769 43.2346 -0.162769 -52.721 0.941257 43.2346 0.941257 14.5012 GPRESSAVG: 65000 -175.486 -0.53638 43.7577 -0.190254 -51.5758 1.05001 44.2013 0.279683 15.5754 TIMING: 65000 CPU: 555.403, 0.00855147/step Wall: 555.403, 0.00855147/step, 0.0831393 hours remaining, 3815.117188 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: 65000 1851.7848 10424.5534 6943.4902 78.7437 -68173.7423 -508.8293 0.0000 0.0000 21817.8252 -27566.1743 308.3707 -49383.9995 -27463.2990 309.3408 183.2446 184.9182 310959.9146 -71.2909 -70.4955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -47.2828 -60.6922 -458.272 -60.6922 -124.95 280.043 -458.272 280.043 -472.964 GPRESSURE: 65500 48.9012 -79.1084 -602.54 56.9494 -107.892 265.236 -689.808 482.54 -472.248 PRESSAVG: 65500 -78.3286 -31.6629 28.3968 -31.6629 -31.6208 36.0383 28.3968 36.0383 8.9521 GPRESSAVG: 65500 -77.1046 -29.1074 28.1672 -30.5478 -31.4082 34.9485 25.5122 39.1395 7.62789 TIMING: 65500 CPU: 559.652, 0.00849748/step Wall: 559.652, 0.00849748/step, 0.0814342 hours remaining, 3815.117188 MB of memory in use. ENERGY: 65500 1900.4857 10328.5588 6905.0593 83.7509 -68295.8218 -431.8710 0.0000 0.0000 21871.0359 -27638.8022 309.1227 -49509.8380 -27429.4078 308.6544 -215.0658 -177.0797 311160.8636 -33.6658 -33.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 563.058 LDB: ============== END OF LOAD BALANCING =============== 563.058 LDB: =============== DONE WITH MIGRATION ================ 563.059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 563.397 LDB: Largest compute 128 load 0.056786 is 19.0% of average load 0.298225 LDB: Average compute 0.010201 is 3.4% of average load 0.298225 LDB: TIME 563.4 LOAD: AVG 0.298225 MAX 0.324614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 563.402 LOAD: AVG 0.298225 MAX 0.324614 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 563.406 LOAD: AVG 0.298225 MAX 0.314607 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 563.408 LDB: =============== DONE WITH MIGRATION ================ 563.411 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 42.6346 -6.28386 -215.18 -6.28386 -286.403 87.1843 -215.18 87.1843 888.332 GPRESSURE: 66000 190.527 8.91534 -350.679 136.051 -175.247 7.41776 -248.565 -85.014 715.808 PRESSAVG: 66000 -133.089 2.24276 -24.4844 2.24276 -18.1578 1.42482 -24.4844 1.42482 -15.5634 GPRESSAVG: 66000 -134.25 3.4388 -24.8786 1.35044 -19.1569 1.97967 -22.3185 4.16372 -13.5337 TIMING: 66000 CPU: 563.928, 0.00855226/step Wall: 563.928, 0.00855226/step, 0.0807714 hours remaining, 3815.117188 MB of memory in use. ENERGY: 66000 1856.2777 10272.8872 6891.1890 80.0858 -68028.6866 -427.8919 0.0000 0.0000 21843.3368 -27512.8020 308.7312 -49356.1389 -27356.6773 308.6902 214.8545 243.6963 311207.8527 -55.6034 -55.6470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 388.192 153.921 -121.455 153.921 -333.887 131.581 -121.455 131.581 18.4556 GPRESSURE: 66500 451.284 106.156 -26.6818 -44.0155 -375.301 0.375877 -96.2957 174.127 76.9584 PRESSAVG: 66500 -78.0434 -37.4527 -39.2138 -37.4527 22.65 -52.4297 -39.2138 -52.4297 -9.52502 GPRESSAVG: 66500 -76.1066 -40.8166 -40.7466 -34.237 23.7999 -52.8244 -40.3329 -50.3503 -10.3061 TIMING: 66500 CPU: 568.195, 0.00853362/step Wall: 568.195, 0.00853362/step, 0.0794101 hours remaining, 3815.117188 MB of memory in use. ENERGY: 66500 1869.2749 10376.6257 6923.1593 76.7168 -67844.6788 -721.2137 0.0000 0.0000 22055.3398 -27264.7760 311.7277 -49320.1158 -26989.6304 309.5320 24.2537 50.9806 310868.4568 -21.6395 -20.8709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 477.148 -232.3 352.667 -232.3 -247.077 -17.9266 352.667 -17.9266 421.906 GPRESSURE: 67000 708.971 -246.48 392.151 -213.275 -266.775 -138.619 380.786 -5.73173 257.052 PRESSAVG: 67000 49.4235 21.024 24.4955 21.024 64.6107 -27.7121 24.4955 -27.7121 -5.91194 GPRESSAVG: 67000 50.343 21.1407 25.352 21.3719 65.7875 -28.2125 23.0524 -26.7721 -5.62227 TIMING: 67000 CPU: 572.43, 0.00847031/step Wall: 572.43, 0.00847031/step, 0.0776445 hours remaining, 3815.117188 MB of memory in use. ENERGY: 67000 1883.1388 10377.8593 6901.9659 90.0253 -67843.1516 -528.3844 0.0000 0.0000 21943.5439 -27175.0026 310.1476 -49118.5466 -26997.1740 310.6608 217.3259 233.0826 310382.6455 36.0408 36.8361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 576.674 LDB: ============== END OF LOAD BALANCING =============== 576.675 LDB: =============== DONE WITH MIGRATION ================ 576.675 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 577.016 LDB: Largest compute 128 load 0.055064 is 18.5% of average load 0.297961 LDB: Average compute 0.010228 is 3.4% of average load 0.297961 LDB: TIME 577.019 LOAD: AVG 0.297961 MAX 0.331727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 577.021 LOAD: AVG 0.297961 MAX 0.331727 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 577.025 LOAD: AVG 0.297961 MAX 0.313927 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 577.028 LDB: =============== DONE WITH MIGRATION ================ 577.03 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 81.785 -111.461 113.514 -111.461 -540.92 -118.222 113.514 -118.222 -27.3476 GPRESSURE: 67500 -70.9575 36.0109 176.799 -176.793 -107.524 37.0934 127.969 -7.44807 -270.627 PRESSAVG: 67500 -101.519 -60.3905 56.0402 -60.3905 -45.1066 -12.2962 56.0402 -12.2962 13.0515 GPRESSAVG: 67500 -101.733 -58.8002 59.0681 -61.7105 -44.6977 -12.6184 57.7888 -11.699 12.7167 TIMING: 67500 CPU: 576.695, 0.00853035/step Wall: 576.695, 0.00853035/step, 0.0770101 hours remaining, 3815.117188 MB of memory in use. ENERGY: 67500 1887.0627 10348.6496 6922.7968 85.8688 -67898.4674 -656.9191 0.0000 0.0000 21939.5786 -27371.4300 310.0915 -49311.0086 -27250.8909 310.1164 -162.1608 -149.7028 311363.2531 -44.5247 -44.5712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 -258.575 2.2838 -79.6953 2.2838 161.384 116.679 -79.6953 116.679 354.933 GPRESSURE: 68000 -260.834 7.41862 48.4979 19.1986 260.628 97.5981 -336.161 270.192 357.896 PRESSAVG: 68000 42.1679 -59.3514 19.8477 -59.3514 63.9358 66.5821 19.8477 66.5821 4.06703 GPRESSAVG: 68000 43.1623 -59.1918 20.9161 -57.5152 64.2875 67.186 20.5309 66.1188 4.86691 TIMING: 68000 CPU: 580.933, 0.00847641/step Wall: 580.933, 0.00847641/step, 0.0753459 hours remaining, 3815.117188 MB of memory in use. ENERGY: 68000 1851.2478 10346.9197 6906.0763 88.3234 -67939.5154 -612.1926 0.0000 0.0000 21975.2780 -27383.8628 310.5961 -49359.1408 -27239.6741 310.1853 85.9141 119.2300 310146.8474 36.7236 37.4389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 148.049 -73.7363 -156.773 -73.7363 151.163 -639.608 -156.773 -639.608 -672.065 GPRESSURE: 68500 207.882 10.2065 -250.63 -138.961 237.103 -560.231 -76.3324 -620.324 -702.226 PRESSAVG: 68500 47.1868 -46.5983 -32.9556 -46.5983 33.233 82.2775 -32.9556 82.2775 1.29708 GPRESSAVG: 68500 48.4066 -43.9657 -31.8607 -45.8854 32.3347 83.8397 -32.4192 81.0678 0.697743 TIMING: 68500 CPU: 585.192, 0.00851767/step Wall: 585.192, 0.00851767/step, 0.0745296 hours remaining, 3815.117188 MB of memory in use. ENERGY: 68500 1903.6583 10278.0520 6872.7002 72.0652 -67930.1785 -632.7146 0.0000 0.0000 22165.7995 -27270.6179 313.2889 -49436.4173 -26988.9403 309.8846 -124.2844 -85.7471 311677.5645 27.2390 27.1463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 590.254 LDB: ============== END OF LOAD BALANCING =============== 590.254 LDB: =============== DONE WITH MIGRATION ================ 590.255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 590.594 LDB: Largest compute 128 load 0.052354 is 17.6% of average load 0.297844 LDB: Average compute 0.010224 is 3.4% of average load 0.297844 LDB: TIME 590.596 LOAD: AVG 0.297844 MAX 0.323482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 590.599 LOAD: AVG 0.297844 MAX 0.323482 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 590.601 LOAD: AVG 0.297844 MAX 0.314077 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 590.604 LDB: =============== DONE WITH MIGRATION ================ 590.606 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 -7.8673 -96.4252 -193.332 -96.4252 -476.343 98.8326 -193.332 98.8326 -309.272 GPRESSURE: 69000 54.2952 -139.969 4.36244 5.61918 -404.201 150.148 18.8675 3.34333 -330.553 PRESSAVG: 69000 -82.5385 36.3873 -19.7003 36.3873 -157.859 -2.68518 -19.7003 -2.68518 -2.69916 GPRESSAVG: 69000 -81.2556 36.1167 -20.1293 36.3217 -159.528 -0.0753791 -21.2187 -4.50901 -3.94264 TIMING: 69000 CPU: 589.437, 0.0084904/step Wall: 589.437, 0.0084904/step, 0.0731118 hours remaining, 3815.117188 MB of memory in use. ENERGY: 69000 1825.2484 10354.0673 6928.7959 79.2263 -67952.1309 -611.1782 0.0000 0.0000 21921.0775 -27454.8937 309.8300 -49375.9712 -27306.3343 309.5377 -264.4940 -226.8196 311054.4308 -81.0324 -81.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 267.159 -414.641 198.45 -414.641 -313.817 235.433 198.45 235.433 532.206 GPRESSURE: 69500 372.515 -446.895 161.645 -439.801 -298.397 274.338 290.29 144.9 548.848 PRESSAVG: 69500 -155.934 36.6383 -64.7989 36.6383 -165.252 -5.9322 -64.7989 -5.9322 -4.57515 GPRESSAVG: 69500 -156.76 37.8538 -64.9225 38.6689 -166.068 -4.58307 -63.2572 -5.21565 -4.06509 TIMING: 69500 CPU: 593.645, 0.00841467/step Wall: 593.645, 0.00841467/step, 0.071291 hours remaining, 3815.117188 MB of memory in use. ENERGY: 69500 1873.1036 10431.3324 6852.3254 79.5889 -68098.5998 -463.2149 0.0000 0.0000 22203.7531 -27121.7112 313.8253 -49325.4643 -26787.0705 309.2686 161.8494 207.6551 311207.4788 -108.5871 -108.9644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 58.2994 66.7887 261.185 66.7887 -53.2147 228.351 261.185 228.351 994.546 GPRESSURE: 70000 -15.7748 169.001 471.672 -10.4942 89.8518 196.25 179.947 427.812 963.536 PRESSAVG: 70000 -183.572 -30.1157 -30.1968 -30.1157 -140.103 -32.2562 -30.1968 -32.2562 24.2031 GPRESSAVG: 70000 -182.033 -29.539 -30.3836 -31.2626 -139.701 -31.1081 -31.1514 -31.6074 23.946 TIMING: 70000 CPU: 597.883, 0.00847554/step Wall: 597.883, 0.00847554/step, 0.0706295 hours remaining, 3815.117188 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: 70000 1844.7836 10261.3337 7003.5720 91.9658 -67841.3241 -532.8812 0.0000 0.0000 21928.0570 -27244.4933 309.9287 -49172.5503 -27074.9682 311.0861 333.2102 345.8710 311007.0867 -99.8237 -99.2627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 33.8018 77.3992 76.6928 77.3992 -343.491 119.05 76.6928 119.05 -146.889 GPRESSURE: 70500 151.904 42.5927 38.2475 -99.3698 -369.363 254.963 206.903 -22.8687 -236.679 PRESSAVG: 70500 -139.71 -13.3559 -69.2415 -13.3559 -141.47 12.6957 -69.2415 12.6957 -7.28337 GPRESSAVG: 70500 -140.722 -14.0388 -70.6036 -12.9557 -140.121 12.507 -68.4545 13.7743 -5.28998 TIMING: 70500 CPU: 602.113, 0.0084611/step Wall: 602.113, 0.0084611/step, 0.069334 hours remaining, 3815.117188 MB of memory in use. ENERGY: 70500 1819.3816 10280.3737 6925.1128 80.8754 -67554.8676 -848.0347 0.0000 0.0000 21980.1572 -27317.0016 310.6650 -49297.1588 -27252.4208 310.6727 -152.1929 -151.3794 311503.8564 -96.1544 -95.3778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 603.806 LDB: ============== END OF LOAD BALANCING =============== 603.806 LDB: =============== DONE WITH MIGRATION ================ 603.807 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 604.145 LDB: Largest compute 128 load 0.058659 is 19.7% of average load 0.297583 LDB: Average compute 0.010215 is 3.4% of average load 0.297583 LDB: TIME 604.148 LOAD: AVG 0.297583 MAX 0.329938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 604.151 LOAD: AVG 0.297583 MAX 0.329938 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 604.152 LOAD: AVG 0.297583 MAX 0.313713 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 604.155 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 604.158 REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 -240.115 29.5307 282.655 29.5307 -316.857 174.06 282.655 174.06 -571.523 GPRESSURE: 71000 -280.64 -92.8399 100.727 187.284 -249.932 36.2418 190.054 71.5264 -558.303 PRESSAVG: 71000 -169.689 -27.9177 -24.8867 -27.9177 -101.214 54.4978 -24.8867 54.4978 5.1001 GPRESSAVG: 71000 -166.749 -26.6342 -27.0054 -28.3336 -101.038 52.4628 -27.0041 53.7745 5.11514 TIMING: 71000 CPU: 606.343, 0.00846042/step Wall: 606.343, 0.00846042/step, 0.0681534 hours remaining, 3815.117188 MB of memory in use. ENERGY: 71000 1873.9931 10327.5114 6892.8493 76.3734 -67828.5178 -660.8568 0.0000 0.0000 22115.4540 -27203.1934 312.5773 -49318.6474 -26892.7860 308.9952 -376.1651 -362.9580 311883.7536 -88.6011 -87.5573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -369.401 9.96287 46.6508 9.96287 -701.064 -14.5346 46.6508 -14.5346 -495.157 GPRESSURE: 71500 -387.88 -83.1801 -46.8182 -2.48731 -437.923 39.4908 230.004 -174.3 -605.772 PRESSAVG: 71500 -60.8831 -57.3882 0.11895 -57.3882 -29.0675 -1.09669 0.11895 -1.09669 -2.86465 GPRESSAVG: 71500 -63.0847 -57.7402 -0.749352 -56.8738 -27.3576 -1.46685 2.95166 -1.78363 -1.72531 TIMING: 71500 CPU: 610.545, 0.00840431/step Wall: 610.545, 0.00840431/step, 0.0665341 hours remaining, 3815.117188 MB of memory in use. ENERGY: 71500 1860.6493 10325.0631 6875.5762 81.7534 -67884.7887 -734.7647 0.0000 0.0000 22077.4279 -27399.0836 312.0399 -49476.5115 -27208.3068 308.8744 -521.8742 -477.1918 310969.9074 -30.9384 -30.7225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 66.6846 193.965 -22.9624 193.965 -494.038 -13.7157 -22.9624 -13.7157 431.993 GPRESSURE: 72000 60.6024 86.6695 12.5187 -63.0376 -446.08 -18.7576 -237.775 -8.93701 333.295 PRESSAVG: 72000 -62.124 -105.97 20.7156 -105.97 36.5073 -51.2895 20.7156 -51.2895 3.51988 GPRESSAVG: 72000 -60.007 -105.486 20.0205 -106.245 35.8295 -51.1757 20.9584 -54.3848 2.82732 TIMING: 72000 CPU: 614.776, 0.00846043/step Wall: 614.776, 0.00846043/step, 0.0658034 hours remaining, 3815.117188 MB of memory in use. ENERGY: 72000 1897.8405 10322.7824 6859.3726 76.3359 -67690.5443 -767.3740 0.0000 0.0000 21840.9737 -27460.6133 308.6978 -49301.5870 -27384.6471 310.7659 1.5464 -17.3942 310497.8172 -7.3656 -7.1167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 617.318 LDB: ============== END OF LOAD BALANCING =============== 617.318 LDB: =============== DONE WITH MIGRATION ================ 617.319 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 617.659 LDB: Largest compute 128 load 0.053511 is 17.9% of average load 0.298689 LDB: Average compute 0.010241 is 3.4% of average load 0.298689 LDB: TIME 617.661 LOAD: AVG 0.298689 MAX 0.319955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 617.664 LOAD: AVG 0.298689 MAX 0.319955 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 617.665 LOAD: AVG 0.298689 MAX 0.315047 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 617.668 LDB: =============== DONE WITH MIGRATION ================ 617.671 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 25.9424 239.387 94.1714 239.387 -193.053 62.2128 94.1714 62.2128 453.417 GPRESSURE: 72500 49.3928 248.318 134.539 342.428 -216.307 207.382 93.5475 103.097 488.268 PRESSAVG: 72500 -29.1028 -26.3333 -7.04991 -26.3333 44.8901 -8.08206 -7.04991 -8.08206 12.8788 GPRESSAVG: 72500 -30.1849 -27.1734 -7.34481 -22.7297 46.5304 -10.1668 -7.04529 -8.04945 11.8509 TIMING: 72500 CPU: 619.04, 0.0085292/step Wall: 619.04, 0.0085292/step, 0.0651536 hours remaining, 3815.117188 MB of memory in use. ENERGY: 72500 1832.0807 10214.3052 6839.0752 85.3599 -67935.9525 -631.1808 0.0000 0.0000 21964.3478 -27631.9645 310.4416 -49596.3123 -27487.8980 309.7339 95.4355 107.1179 309692.0622 9.5554 9.3988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -527.392 -198.769 -10.0687 -198.769 310.281 44.7361 -10.0687 44.7361 370.185 GPRESSURE: 73000 -589.683 -187.109 -79.9626 -55.8981 427.044 -90.7999 95.5629 130.912 366.643 PRESSAVG: 73000 -104.441 32.1061 21.0785 32.1061 18.6357 -9.65831 21.0785 -9.65831 6.0189 GPRESSAVG: 73000 -106.542 32.5177 21.4147 33.2047 19.0685 -7.29792 22.6346 -11.6638 7.67795 TIMING: 73000 CPU: 623.32, 0.00855896/step Wall: 623.32, 0.00855896/step, 0.0641922 hours remaining, 3815.117188 MB of memory in use. ENERGY: 73000 1828.7112 10279.8760 6892.9502 85.5991 -68201.8973 -472.9226 0.0000 0.0000 21694.8145 -27892.8689 306.6320 -49587.6834 -27795.1124 308.5763 51.0246 68.0013 310623.6110 -26.5956 -26.5985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 362.856 -164.638 -163.311 -164.638 82.2477 -107.477 -163.311 -107.477 147.966 GPRESSURE: 73500 332.384 83.7087 -13.297 -86.1468 57.5586 -200.884 -190.436 -211.903 320.901 PRESSAVG: 73500 -94.0429 2.50397 59.3358 2.50397 -128.086 -28.2106 59.3358 -28.2106 -1.31666 GPRESSAVG: 73500 -92.5134 2.93778 59.4591 5.43905 -128.352 -29.6013 60.3466 -28.1947 -1.37457 TIMING: 73500 CPU: 627.602, 0.00856388/step Wall: 627.602, 0.00856387/step, 0.0630396 hours remaining, 3815.117188 MB of memory in use. ENERGY: 73500 1837.2603 10297.1001 6946.3930 88.1054 -67713.7212 -853.9832 0.0000 0.0000 21882.3016 -27516.5441 309.2820 -49398.8457 -27312.7601 306.9738 197.6898 236.9479 309955.9679 -74.4820 -74.0799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 631.005 LDB: ============== END OF LOAD BALANCING =============== 631.006 LDB: =============== DONE WITH MIGRATION ================ 631.006 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 631.348 LDB: Largest compute 128 load 0.061622 is 20.7% of average load 0.298378 LDB: Average compute 0.010257 is 3.4% of average load 0.298378 LDB: TIME 631.351 LOAD: AVG 0.298378 MAX 0.326659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 631.353 LOAD: AVG 0.298378 MAX 0.326659 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 631.358 LOAD: AVG 0.298378 MAX 0.314708 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 631.36 LDB: =============== DONE WITH MIGRATION ================ 631.362 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 -424.944 56.9749 55.3197 56.9749 -510.635 370.255 55.3197 370.255 270.715 GPRESSURE: 74000 -396.75 -12.0122 -14.2031 177.273 -454.233 463.963 -154.416 189.775 237.659 PRESSAVG: 74000 -108.608 -11.0339 59.4991 -11.0339 -62.0059 -3.09643 59.4991 -3.09643 14.6105 GPRESSAVG: 74000 -107.394 -8.80452 61.1093 -12.742 -63.0727 -3.7102 59.7074 -3.26743 16.0325 TIMING: 74000 CPU: 631.874, 0.00854518/step Wall: 631.874, 0.00854518/step, 0.0617152 hours remaining, 3815.117188 MB of memory in use. ENERGY: 74000 1881.0700 10224.1501 6885.6861 97.5974 -68059.2805 -584.0092 0.0000 0.0000 22191.2940 -27363.4922 313.6492 -49554.7862 -27026.6706 308.8419 -221.6213 -204.4415 310298.8470 -52.0010 -51.4780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 298.744 -259.595 -376.49 -259.595 8.21671 119.284 -376.49 119.284 -635.148 GPRESSURE: 74500 261.384 -231.832 -399.938 -150.451 46.378 119.706 -205.712 27.1444 -506.679 PRESSAVG: 74500 -25.5143 -77.1784 -0.801386 -77.1784 -44.2757 32.1348 -0.801386 32.1348 -5.11085 GPRESSAVG: 74500 -25.5702 -73.5474 -2.96786 -78.5931 -44.9931 31.7633 1.0182 31.3294 -5.6232 TIMING: 74500 CPU: 636.124, 0.00849986/step Wall: 636.124, 0.00849986/step, 0.0602073 hours remaining, 3815.117188 MB of memory in use. ENERGY: 74500 1810.5412 10356.2639 6892.3649 84.3794 -67829.9969 -535.2100 0.0000 0.0000 21885.4200 -27336.2376 309.3260 -49221.6576 -27192.5749 310.2550 -109.3960 -66.3060 312110.4896 -24.9670 -25.3955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -707.122 131.717 123.292 131.717 -678.163 139.687 123.292 139.687 -965.026 GPRESSURE: 75000 -524.269 190.366 123.259 95.0491 -782.669 175.243 152.334 115.619 -951.895 PRESSAVG: 75000 -86.4136 -15.9129 -7.7753 -15.9129 19.2863 31.153 -7.7753 31.153 11.699 GPRESSAVG: 75000 -82.4633 -17.459 -6.93231 -15.0439 20.2293 30.9983 -8.11775 27.8802 9.17416 TIMING: 75000 CPU: 640.373, 0.00849732/step Wall: 640.373, 0.00849732/step, 0.0590091 hours remaining, 3815.117188 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: 75000 1873.1728 10197.7717 6889.5500 85.7515 -67748.8892 -627.1372 0.0000 0.0000 21816.1638 -27513.6167 308.3472 -49329.7805 -27385.3733 309.0039 -783.4368 -752.9444 311680.0895 -18.4761 -17.6866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 644.594 LDB: ============== END OF LOAD BALANCING =============== 644.594 LDB: =============== DONE WITH MIGRATION ================ 644.595 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 644.93 LDB: Largest compute 128 load 0.057239 is 19.2% of average load 0.298638 LDB: Average compute 0.010240 is 3.4% of average load 0.298638 LDB: TIME 644.933 LOAD: AVG 0.298638 MAX 0.325914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 644.935 LOAD: AVG 0.298638 MAX 0.325914 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 644.94 LOAD: AVG 0.298638 MAX 0.315075 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 644.942 LDB: =============== DONE WITH MIGRATION ================ 644.944 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -67.7563 247.488 -570.963 247.488 578.987 -197.975 -570.963 -197.975 191.028 GPRESSURE: 75500 11.4019 206.732 -518.721 197.56 486.238 -435.835 -272.603 -239.186 260.413 PRESSAVG: 75500 -186.5 -59.7186 13.8803 -59.7186 -12.611 31.7124 13.8803 31.7124 4.38924 GPRESSAVG: 75500 -186.434 -58.484 16.1825 -61.2986 -10.6009 33.5292 12.7206 31.3859 1.89228 TIMING: 75500 CPU: 644.609, 0.00847206/step Wall: 644.609, 0.00847206/step, 0.0576571 hours remaining, 3815.117188 MB of memory in use. ENERGY: 75500 1867.5358 10230.4532 6876.2241 83.5120 -67859.3133 -601.8057 0.0000 0.0000 21965.0739 -27438.3200 310.4519 -49403.3939 -27195.2794 308.8958 234.0859 252.6843 310459.9641 -64.9072 -65.0476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 413.964 -136.701 384.688 -136.701 -100.156 -118.038 384.688 -118.038 -433.019 GPRESSURE: 76000 392.187 -152.348 300.66 -173.107 -34.7327 -191.972 37.7244 68.5762 -444.172 PRESSAVG: 76000 -93.6605 -74.9526 -38.5252 -74.9526 47.8015 39.7958 -38.5252 39.7958 -1.64153 GPRESSAVG: 76000 -94.7529 -79.3129 -38.7052 -75.0331 48.1719 40.8032 -40.8453 42.694 -1.79195 TIMING: 76000 CPU: 648.885, 0.00855314/step Wall: 648.885, 0.00855314/step, 0.0570209 hours remaining, 3815.117188 MB of memory in use. ENERGY: 76000 1888.8736 10247.8952 6874.8027 85.7535 -67752.0992 -700.3694 0.0000 0.0000 22005.9019 -27349.2417 311.0289 -49355.1436 -27259.7380 310.3939 -39.7369 -28.9060 310962.3393 -15.8335 -16.1243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 -101.344 -90.4022 -283.973 -90.4022 168.683 -53.3064 -283.973 -53.3064 625.312 GPRESSURE: 76500 52.3597 83.3117 -57.893 -71.6407 67.6328 -46.833 -148.753 3.58759 668.333 PRESSAVG: 76500 -51.4012 -45.6135 11.1479 -45.6135 71.6307 15.4623 11.1479 15.4623 -6.09195 GPRESSAVG: 76500 -51.5284 -43.4817 13.4331 -45.9678 71.4826 15.7059 9.90653 15.4348 -5.77681 TIMING: 76500 CPU: 653.147, 0.00852394/step Wall: 653.147, 0.00852394/step, 0.0556424 hours remaining, 3815.117188 MB of memory in use. ENERGY: 76500 1837.3069 10455.1249 6898.1306 81.2118 -67911.1695 -498.1420 0.0000 0.0000 22024.3050 -27113.2323 311.2890 -49137.5372 -26939.7876 310.7622 230.8837 262.7751 310010.9242 4.7125 4.7258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 658.234 LDB: ============== END OF LOAD BALANCING =============== 658.234 LDB: =============== DONE WITH MIGRATION ================ 658.235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 658.578 LDB: Largest compute 128 load 0.055928 is 18.7% of average load 0.298946 LDB: Average compute 0.010235 is 3.4% of average load 0.298946 LDB: TIME 658.58 LOAD: AVG 0.298946 MAX 0.33309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 658.583 LOAD: AVG 0.298946 MAX 0.33309 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 658.587 LOAD: AVG 0.298946 MAX 0.31521 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 658.59 LDB: =============== DONE WITH MIGRATION ================ 658.592 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 -157.321 -58.1466 119.651 -58.1466 -197.094 60.9113 119.651 60.9113 26.4511 GPRESSURE: 77000 -71.4563 -78.711 23.0822 31.349 -310.689 -78.2302 73.7847 -8.02369 48.6935 PRESSAVG: 77000 15.3125 -55.165 -33.6191 -55.165 29.9848 11.5383 -33.6191 11.5383 1.09015 GPRESSAVG: 77000 14.6692 -57.7038 -35.3718 -54.3753 30.3951 10.6657 -33.6858 11.0695 1.03356 TIMING: 77000 CPU: 657.421, 0.00854641/step Wall: 657.421, 0.0085464/step, 0.054602 hours remaining, 3815.117188 MB of memory in use. ENERGY: 77000 1933.8368 10427.8854 6874.0300 85.6740 -67474.8540 -776.5612 0.0000 0.0000 21792.5000 -27137.4889 308.0127 -48929.9889 -27103.8654 312.7738 -109.3213 -111.1507 311049.4902 15.4625 15.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -305.209 143.216 13.9196 143.216 383.034 362.064 13.9196 362.064 666.329 GPRESSURE: 77500 -114.347 285.372 10.127 148.535 195.867 368.996 -114.854 138.443 714.924 PRESSAVG: 77500 -125.942 -70.6263 -14.3009 -70.6263 -28.0692 -5.19889 -14.3009 -5.19889 4.42302 GPRESSAVG: 77500 -125.609 -72.0901 -13.1796 -69.8989 -29.8025 -6.17339 -12.9757 -4.46753 4.89551 TIMING: 77500 CPU: 661.641, 0.00844004/step Wall: 661.641, 0.00844004/step, 0.0527503 hours remaining, 3815.117188 MB of memory in use. ENERGY: 77500 1878.7205 10290.1467 6886.4938 95.5779 -67708.3867 -511.1017 0.0000 0.0000 21934.6019 -27133.9478 310.0212 -49068.5496 -26954.5404 310.8357 248.0511 265.4812 311559.9052 -49.8627 -50.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -477.667 -245.558 -331.557 -245.558 286.423 503.417 -331.557 503.417 -184.999 GPRESSURE: 78000 -405.859 -67.9728 -469.975 -175.891 150.177 315.851 -357.807 469.927 -22.4086 PRESSAVG: 78000 -231.521 29.6879 16.1879 29.6879 -30.4604 33.6603 16.1879 33.6603 -9.62994 GPRESSAVG: 78000 -231.595 30.687 16.1305 28.0775 -30.8966 32.6677 16.8911 32.5283 -10.4592 TIMING: 78000 CPU: 665.88, 0.00847882/step Wall: 665.88, 0.00847882/step, 0.051815 hours remaining, 3815.117188 MB of memory in use. ENERGY: 78000 1843.6255 10327.4897 6925.7585 96.5134 -67736.6298 -637.1363 0.0000 0.0000 22106.0587 -27074.3202 312.4445 -49180.3789 -26786.0589 310.1218 -125.4147 -92.6967 312371.7617 -90.5372 -90.9835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -22.8211 -339.827 -155.681 -339.827 488.204 -264.87 -155.681 -264.87 -882.451 GPRESSURE: 78500 11.2977 -559.596 -275.137 -332.092 254.16 -203.765 -203.178 -156.649 -665.755 PRESSAVG: 78500 -58.9448 -5.12445 -19.7432 -5.12445 12.106 19.0339 -19.7432 19.0339 -6.65061 GPRESSAVG: 78500 -59.0721 -3.17899 -19.5101 -6.28766 12.6807 18.265 -17.5484 20.1486 -4.84012 TIMING: 78500 CPU: 670.081, 0.00840225/step Wall: 670.081, 0.00840225/step, 0.0501801 hours remaining, 3815.117188 MB of memory in use. ENERGY: 78500 1891.8051 10344.8459 6857.7442 98.1731 -67710.2572 -552.3662 0.0000 0.0000 21756.5561 -27313.4991 307.5047 -49070.0552 -27180.7038 309.8414 -139.0230 -133.4327 311670.0690 -17.8298 -17.0772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 671.772 LDB: ============== END OF LOAD BALANCING =============== 671.772 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 671.774 LDB: ============= START OF LOAD BALANCING ============== 672.11 LDB: Largest compute 128 load 0.056368 is 18.9% of average load 0.297897 LDB: Average compute 0.010196 is 3.4% of average load 0.297897 LDB: TIME 672.113 LOAD: AVG 0.297897 MAX 0.324893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 672.115 LOAD: AVG 0.297897 MAX 0.324893 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 672.119 LOAD: AVG 0.297897 MAX 0.314078 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 672.121 LDB: =============== DONE WITH MIGRATION ================ 672.123 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79000 TO 310 KELVIN. PRESSURE: 79000 -200.466 -264.769 466.585 -264.769 351.661 202.913 466.585 202.913 527.145 GPRESSURE: 79000 -164.494 -168.123 472.872 -132.42 322.458 213.762 417.894 1.59907 591.206 PRESSAVG: 79000 -139.22 -24.1815 -1.46962 -24.1815 -60.263 20.8688 -1.46962 20.8688 6.93937 GPRESSAVG: 79000 -141.601 -25.7723 -2.27717 -25.4399 -60.8776 20.3463 -0.0248604 20.6274 6.58618 TIMING: 79000 CPU: 674.299, 0.00843628/step Wall: 674.299, 0.00843628/step, 0.0492116 hours remaining, 3815.117188 MB of memory in use. ENERGY: 79000 1804.7178 10382.8292 6877.1058 79.3186 -67704.5451 -623.2164 0.0000 0.0000 21824.4879 -27359.3022 308.4648 -49183.7902 -27214.4842 309.8286 226.1131 249.7233 311345.9375 -64.1813 -65.2974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 -120.038 75.9965 466.484 75.9965 51.6076 -19.9728 466.484 -19.9728 766.273 GPRESSURE: 79500 5.09187 273.56 520.974 146.96 125.46 -119.292 404.71 -225.374 705.205 PRESSAVG: 79500 25.9065 -53.5987 50.9086 -53.5987 -13.9681 -15.5346 50.9086 -15.5346 -7.40586 GPRESSAVG: 79500 27.272 -55.795 49.637 -52.2589 -13.7697 -17.8496 49.9755 -14.7435 -6.47942 TIMING: 79500 CPU: 678.549, 0.00850009/step Wall: 678.549, 0.00850009/step, 0.0484033 hours remaining, 3815.117188 MB of memory in use. ENERGY: 79500 1876.6668 10483.9721 6869.2354 78.2936 -67707.4283 -648.0193 0.0000 0.0000 22042.7945 -27004.4851 311.5504 -49047.2797 -26800.2109 311.2864 232.6144 278.5857 310782.2671 1.5108 2.3410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -788.32 -114.029 33.6824 -114.029 -486.823 116.637 33.6824 116.637 9.71261 GPRESSURE: 80000 -738.81 43.669 32.3465 -27.0792 -492.574 109.548 63.4435 135.787 42.529 PRESSAVG: 80000 -54.7985 8.58907 -10.5786 8.58907 -1.94657 -55.1923 -10.5786 -55.1923 -1.0832 GPRESSAVG: 80000 -54.0973 8.09926 -10.2706 9.1052 -1.12875 -56.2264 -13.047 -55.0373 -1.47567 TIMING: 80000 CPU: 682.767, 0.00843542/step Wall: 682.767, 0.00843542/step, 0.0468634 hours remaining, 3815.117188 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 1822.8025 10363.4938 6884.2162 77.4066 -67570.5416 -800.8206 0.0000 0.0000 21939.1348 -27284.3084 310.0852 -49223.4432 -27064.9559 311.2486 -421.8101 -396.2851 311961.1567 -19.2761 -18.9006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 685.317 LDB: ============== END OF LOAD BALANCING =============== 685.317 LDB: =============== DONE WITH MIGRATION ================ 685.318 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 685.66 LDB: Largest compute 128 load 0.055564 is 18.6% of average load 0.298143 LDB: Average compute 0.010217 is 3.4% of average load 0.298143 LDB: TIME 685.664 LOAD: AVG 0.298143 MAX 0.326902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 685.666 LOAD: AVG 0.298143 MAX 0.326902 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 685.668 LOAD: AVG 0.298143 MAX 0.314535 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 685.671 LDB: =============== DONE WITH MIGRATION ================ 685.673 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -233.392 -119.056 177.654 -119.056 238.265 104.879 177.654 104.879 -320.756 GPRESSURE: 80500 -160.575 -57.9008 310.994 69.3029 200.65 164.031 67.5265 240.029 -397.91 PRESSAVG: 80500 -124.155 5.86395 -2.50867 5.86395 9.78172 -4.87113 -2.50867 -4.87113 7.63585 GPRESSAVG: 80500 -124.444 8.95865 -1.78189 4.80872 6.74686 -3.56279 -2.78703 -8.37149 6.51007 TIMING: 80500 CPU: 687.022, 0.0085104/step Wall: 687.022, 0.0085104/step, 0.046098 hours remaining, 3815.117188 MB of memory in use. ENERGY: 80500 1816.5937 10275.4983 6908.9929 79.6418 -67840.4836 -568.0744 0.0000 0.0000 21872.1651 -27455.6661 309.1387 -49327.8312 -27351.0282 309.8135 -105.2946 -119.2783 311890.4428 -35.5792 -37.0624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 -362.963 -2.98347 137.225 -2.98347 -524.5 260.643 137.225 260.643 -570.973 GPRESSURE: 81000 -564.526 -38.4827 81.7213 61.4322 -416.343 132.091 -14.4137 288.429 -443.811 PRESSAVG: 81000 -65.4685 -50.431 -18.1506 -50.431 -24.5783 -26.6971 -18.1506 -26.6971 -3.50864 GPRESSAVG: 81000 -66.6694 -52.8843 -17.8998 -50.9158 -26.1703 -25.5446 -19.1946 -30.7694 -1.70069 TIMING: 81000 CPU: 691.271, 0.00849717/step Wall: 691.271, 0.00849717/step, 0.0448462 hours remaining, 3815.117188 MB of memory in use. ENERGY: 81000 1837.2833 10210.1273 6882.9471 88.2999 -67733.0392 -736.1000 0.0000 0.0000 21890.2329 -27560.2486 309.3941 -49450.4815 -27419.7246 309.0210 -486.1452 -474.8934 311496.0951 -31.1851 -31.5135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 247.729 27.7802 -56.4735 27.7802 -193.252 126.031 -56.4735 126.031 -342.152 GPRESSURE: 81500 271.779 -101.991 -137.789 -2.5227 -39.3926 213.97 -37.2413 8.60702 -449.636 PRESSAVG: 81500 23.4557 41.6989 -38.2868 41.6989 -1.07369 -4.85144 -38.2868 -4.85144 1.97391 GPRESSAVG: 81500 23.0456 40.7253 -35.2266 41.1401 -0.564354 -4.14601 -38.3739 -4.90676 2.47056 TIMING: 81500 CPU: 695.501, 0.00846011/step Wall: 695.501, 0.00846011/step, 0.0434756 hours remaining, 3815.117188 MB of memory in use. ENERGY: 81500 1881.5134 10303.1787 6926.0738 84.3177 -67818.0301 -674.5167 0.0000 0.0000 21954.4909 -27342.9722 310.3023 -49297.4631 -27119.0556 309.5902 -95.8916 -72.4164 311670.8754 8.1186 8.3173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 698.894 LDB: ============== END OF LOAD BALANCING =============== 698.895 LDB: =============== DONE WITH MIGRATION ================ 698.896 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 699.237 LDB: Largest compute 128 load 0.047857 is 16.0% of average load 0.299379 LDB: Average compute 0.010245 is 3.4% of average load 0.299379 LDB: TIME 699.24 LOAD: AVG 0.299379 MAX 0.333293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 699.242 LOAD: AVG 0.299379 MAX 0.333293 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 699.247 LOAD: AVG 0.299379 MAX 0.315465 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 699.25 LDB: =============== DONE WITH MIGRATION ================ 699.252 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 -305.284 77.1778 -475.75 77.1778 -700.166 218.281 -475.75 218.281 -279.055 GPRESSURE: 82000 -480.654 -86.2584 -237.595 6.52418 -420.459 79.3621 -346.859 292.16 -250.602 PRESSAVG: 82000 -39.7978 12.6661 -35.8389 12.6661 4.20388 -10.4043 -35.8389 -10.4043 12.7817 GPRESSAVG: 82000 -39.9476 11.0481 -35.6186 14.105 3.93748 -10.0318 -34.2488 -9.55033 12.1192 TIMING: 82000 CPU: 699.785, 0.00856879/step Wall: 699.785, 0.00856879/step, 0.042844 hours remaining, 3815.117188 MB of memory in use. ENERGY: 82000 1866.6346 10343.2429 6891.2612 78.1358 -67877.4887 -578.1795 0.0000 0.0000 22025.8205 -27250.5731 311.3104 -49276.3936 -27150.4234 311.0046 -428.1683 -383.9053 311000.8384 -7.6041 -7.9637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 -593.684 -357.131 -79.7007 -357.131 322.005 -326.982 -79.7007 -326.982 -1029.29 GPRESSURE: 82500 -381.422 -166.64 -117.787 -344.214 43.941 -298.851 -90.5958 -371.847 -867.841 PRESSAVG: 82500 -27.414 -17.2609 -21.0643 -17.2609 36.822 30.6041 -21.0643 30.6041 -20.2028 GPRESSAVG: 82500 -26.5311 -17.6804 -20.5985 -16.1104 35.1749 30.7684 -23.4434 29.5404 -19.8616 TIMING: 82500 CPU: 704.002, 0.00843292/step Wall: 704.002, 0.00843292/step, 0.0409934 hours remaining, 3815.117188 MB of memory in use. ENERGY: 82500 1851.4200 10454.9760 6938.3471 79.4273 -67713.9838 -674.4640 0.0000 0.0000 21741.2339 -27323.0434 307.2881 -49064.2773 -27188.1703 310.7563 -433.6565 -401.7743 310486.8221 -3.5983 -3.7393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 93.6494 -177.382 -176.549 -177.382 -841.796 20.6148 -176.549 20.6148 -803.947 GPRESSURE: 83000 148.769 -251.01 -42.6501 -111.589 -752.508 6.58935 -19.8509 67.3086 -852.04 PRESSAVG: 83000 -53.5133 -41.1894 -42.8865 -41.1894 -42.1573 -36.5352 -42.8865 -36.5352 -8.18054 GPRESSAVG: 83000 -56.2083 -41.3733 -45.6821 -41.674 -41.2527 -37.6265 -43.408 -34.2844 -8.11833 TIMING: 83000 CPU: 708.237, 0.00847085/step Wall: 708.237, 0.00847085/step, 0.0400012 hours remaining, 3815.117188 MB of memory in use. ENERGY: 83000 1875.6984 10230.8453 6926.5088 85.4065 -67718.5975 -713.6897 0.0000 0.0000 21941.3982 -27372.4300 310.1172 -49313.8282 -27146.6811 309.3241 -517.3645 -485.2598 312241.8964 -34.6170 -35.1931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 712.445 LDB: ============== END OF LOAD BALANCING =============== 712.446 LDB: =============== DONE WITH MIGRATION ================ 712.447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 712.785 LDB: Largest compute 128 load 0.051452 is 17.2% of average load 0.299110 LDB: Average compute 0.010201 is 3.4% of average load 0.299110 LDB: TIME 712.788 LOAD: AVG 0.29911 MAX 0.330869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.12 MB LDB: TIME 712.79 LOAD: AVG 0.29911 MAX 0.330869 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: TIME 712.794 LOAD: AVG 0.29911 MAX 0.315562 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3815.12 MB LDB: ============== END OF LOAD BALANCING =============== 712.796 LDB: =============== DONE WITH MIGRATION ================ 712.799 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 -131.289 -132.132 -698.575 -132.132 322.889 201.828 -698.575 201.828 -1.31427 GPRESSURE: 83500 -104.802 -8.86198 -619.762 -108.817 327.456 294.371 -505.623 334.927 59.1997 PRESSAVG: 83500 -25.496 -52.3685 4.40248 -52.3685 -36.7957 64.6661 4.40248 64.6661 7.33118 GPRESSAVG: 83500 -27.3776 -50.2235 2.30414 -52.0431 -36.7815 63.6169 3.84045 61.4769 7.03689 TIMING: 83500 CPU: 712.458, 0.00844156/step Wall: 712.458, 0.00844156/step, 0.0386905 hours remaining, 3821.117188 MB of memory in use. ENERGY: 83500 1841.8767 10452.9070 6881.7242 80.8695 -67962.8886 -469.6510 0.0000 0.0000 21819.6376 -27355.5247 308.3963 -49175.1622 -27229.6970 310.1786 63.4286 93.9514 312039.6517 -18.3202 -19.0407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 265.559 218.717 -8.8521 218.717 -589.724 183.7 -8.8521 183.7 -118.118 GPRESSURE: 84000 297.753 291.331 65.5378 151.288 -653.099 29.4229 -108.661 218.965 -7.24937 PRESSAVG: 84000 89.5458 -14.9509 -25.5494 -14.9509 1.54717 31.5987 -25.5494 31.5987 -10.8306 GPRESSAVG: 84000 92.5885 -15.578 -26.0711 -12.1223 3.11571 31.2933 -25.0901 32.3751 -10.5504 TIMING: 84000 CPU: 716.671, 0.00842676/step Wall: 716.671, 0.00842676/step, 0.0374523 hours remaining, 3827.117188 MB of memory in use. ENERGY: 84000 1839.0757 10372.9775 6968.1768 80.2742 -67936.2033 -513.4591 0.0000 0.0000 21888.1208 -27301.0373 309.3642 -49189.1581 -27164.2092 310.3578 -147.4278 -120.8653 312292.6226 26.7541 28.3846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -857.355 -221.329 73.3637 -221.329 -583.156 293.836 73.3637 293.836 -350.741 GPRESSURE: 84500 -833.458 -195.345 12.5287 -207.774 -640.456 159.853 -14.4365 307.592 -347.666 PRESSAVG: 84500 -32.1343 -0.788148 11.0349 -0.788148 -77.4768 32.867 11.0349 32.867 -1.2257 GPRESSAVG: 84500 -32.1963 -1.94562 10.7302 -3.57254 -78.0343 36.3581 11.6947 32.0533 -0.534814 TIMING: 84500 CPU: 720.881, 0.00842003/step Wall: 720.881, 0.00842003/step, 0.0362529 hours remaining, 3827.117188 MB of memory in use. ENERGY: 84500 1917.0590 10300.1369 6903.0969 94.8082 -67565.8289 -829.5119 0.0000 0.0000 22030.8955 -27149.3442 311.3822 -49180.2397 -26936.7167 310.3433 -597.0840 -607.1934 311748.5774 -36.9456 -36.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 725.952 LDB: ============== END OF LOAD BALANCING =============== 725.952 LDB: =============== DONE WITH MIGRATION ================ 725.953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 726.29 LDB: Largest compute 128 load 0.056619 is 19.0% of average load 0.297938 LDB: Average compute 0.010206 is 3.4% of average load 0.297938 LDB: TIME 726.292 LOAD: AVG 0.297938 MAX 0.334769 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.12 MB LDB: TIME 726.295 LOAD: AVG 0.297938 MAX 0.334769 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3827.12 MB LDB: TIME 726.299 LOAD: AVG 0.297938 MAX 0.314175 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3827.12 MB LDB: ============== END OF LOAD BALANCING =============== 726.302 LDB: =============== DONE WITH MIGRATION ================ 726.304 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -209.417 -79.9562 -17.4568 -79.9562 -231.492 -49.8226 -17.4568 -49.8226 -524.266 GPRESSURE: 85000 -225.662 -70.9531 -7.55651 95.387 -201.523 -74.4291 49.3345 208.47 -504.064 PRESSAVG: 85000 39.5094 33.9724 71.627 33.9724 39.2916 14.4972 71.627 14.4972 -29.0916 GPRESSAVG: 85000 39.7426 35.4831 70.7049 35.7583 39.0171 16.5344 72.868 14.1479 -28.2923 TIMING: 85000 CPU: 725.13, 0.00849751/step Wall: 725.13, 0.00849751/step, 0.0354063 hours remaining, 3827.117188 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: 85000 1905.5734 10343.7871 6937.9698 86.7607 -67652.8242 -688.4953 0.0000 0.0000 21721.7600 -27345.4685 307.0129 -49067.2285 -27269.4047 311.8457 -321.7247 -310.4164 311354.6705 16.5698 16.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 6.89693 103.265 -139.654 103.265 -266.327 -310.359 -139.654 -310.359 -237.556 GPRESSURE: 85500 -49.8746 93.3659 -45.5415 65.1629 -244.779 -142.688 -87.9983 -225.949 -113.219 PRESSAVG: 85500 70.6103 48.144 3.99546 48.144 15.7055 -76.896 3.99546 -76.896 16.2939 GPRESSAVG: 85500 70.4978 48.6608 4.59082 48.0552 13.7296 -75.6291 2.20274 -78.5481 17.8437 TIMING: 85500 CPU: 729.377, 0.00849458/step Wall: 729.377, 0.00849458/step, 0.0342143 hours remaining, 3827.117188 MB of memory in use. ENERGY: 85500 1908.2948 10243.1342 6919.9772 84.7710 -68066.8588 -598.9055 0.0000 0.0000 21851.3412 -27658.2459 308.8444 -49509.5871 -27535.6930 309.3660 -165.6619 -135.9574 311054.6400 34.2032 34.0237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 -252.281 173.678 287.858 173.678 5.01332 -212.769 287.858 -212.769 -379.023 GPRESSURE: 86000 -202.248 274.36 238.894 250.507 -110.615 -34.1604 252.471 -109.56 -419.856 PRESSAVG: 86000 -10.0451 -13.3483 -4.36367 -13.3483 2.88332 -31.5837 -4.36367 -31.5837 27.1519 GPRESSAVG: 86000 -8.34264 -14.294 -5.52396 -12.3043 0.833889 -29.0025 -4.28799 -29.5846 27.181 TIMING: 86000 CPU: 733.625, 0.00849598/step Wall: 733.625, 0.00849598/step, 0.0330399 hours remaining, 3827.117188 MB of memory in use. ENERGY: 86000 1872.2437 10323.3967 6938.2796 85.0079 -67885.5784 -675.5976 0.0000 0.0000 21914.2588 -27427.9893 309.7336 -49342.2480 -27328.9425 309.1065 -208.7636 -244.2396 311617.4468 6.6634 6.5574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -252.474 -1.11239 -10.1813 -1.11239 -230.517 -562.65 -10.1813 -562.65 -349.938 GPRESSURE: 86500 -161.704 -66.3618 59.1345 29.574 -246.49 -564.999 10.7219 -83.372 -458.736 PRESSAVG: 86500 -54.7221 -21.9914 -24.114 -21.9914 81.3468 42.4986 -24.114 42.4986 -14.7242 GPRESSAVG: 86500 -56.1105 -21.2823 -23.4812 -22.185 81.7828 43.7102 -23.0849 39.1845 -14.2488 TIMING: 86500 CPU: 737.849, 0.00844751/step Wall: 737.849, 0.00844751/step, 0.0316782 hours remaining, 3827.117188 MB of memory in use. ENERGY: 86500 1902.1624 10316.1428 6895.9131 78.3849 -67800.5278 -635.5657 0.0000 0.0000 21936.5781 -27306.9124 310.0491 -49243.4904 -27251.8580 310.7811 -277.6431 -288.9767 311514.4723 3.9668 3.8078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 739.542 LDB: ============== END OF LOAD BALANCING =============== 739.542 LDB: =============== DONE WITH MIGRATION ================ 739.543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 739.882 LDB: Largest compute 128 load 0.053657 is 18.0% of average load 0.298592 LDB: Average compute 0.010232 is 3.4% of average load 0.298592 LDB: TIME 739.885 LOAD: AVG 0.298592 MAX 0.323282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.12 MB LDB: TIME 739.887 LOAD: AVG 0.298592 MAX 0.323282 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3827.12 MB LDB: TIME 739.891 LOAD: AVG 0.298592 MAX 0.314864 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.12 MB LDB: ============== END OF LOAD BALANCING =============== 739.893 LDB: =============== DONE WITH MIGRATION ================ 739.895 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 290.374 -18.3491 -130.461 -18.3491 -224.981 -76.5437 -130.461 -76.5437 32.0563 GPRESSURE: 87000 342.643 -16.4299 -167.928 50.4158 -161.495 37.7647 -17.8803 -32.3171 28.8067 PRESSAVG: 87000 -88.899 38.9638 -54.1632 38.9638 29.9018 35.3442 -54.1632 35.3442 5.77548 GPRESSAVG: 87000 -88.8078 36.6203 -54.0453 40.9585 29.8493 34.4536 -52.4095 32.7941 3.82495 TIMING: 87000 CPU: 742.089, 0.00848033/step Wall: 742.089, 0.00848033/step, 0.0306234 hours remaining, 3827.117188 MB of memory in use. ENERGY: 87000 1897.8032 10240.0020 6912.3134 78.1448 -67903.9991 -667.5618 0.0000 0.0000 22008.4375 -27434.8599 311.0648 -49443.2974 -27224.2439 310.0347 32.4829 69.9852 310951.4459 -17.7406 -18.3779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 373.428 242.897 235.323 242.897 982.778 110.573 235.323 110.573 595.148 GPRESSURE: 87500 504.586 210.265 21.9049 287.518 803.668 59.0486 78.7331 -49.244 671.2 PRESSAVG: 87500 60.7105 47.3332 -48.3118 47.3332 16.0945 104.409 -48.3118 104.409 0.739707 GPRESSAVG: 87500 61.5801 50.1379 -49.3371 48.6003 16.6836 106.852 -49.3686 101.853 1.82776 TIMING: 87500 CPU: 746.312, 0.00844562/step Wall: 746.312, 0.00844562/step, 0.0293251 hours remaining, 3827.117188 MB of memory in use. ENERGY: 87500 1892.6761 10434.8194 6878.9319 88.1585 -67994.7645 -487.9134 0.0000 0.0000 21856.9687 -27331.1231 308.9239 -49188.0919 -27213.1011 309.9803 650.4515 659.8181 309511.1008 25.8482 26.6972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 -576.934 -259.435 -444.877 -259.435 -342.065 449.561 -444.877 449.561 -1233.14 GPRESSURE: 88000 -466.869 -261.99 -296.342 41.3626 -383.653 332.425 -396.049 400.813 -1205.31 PRESSAVG: 88000 -177.264 31.8601 -76.3286 31.8601 -99.9172 104.067 -76.3286 104.067 -11.8123 GPRESSAVG: 88000 -176.708 30.8387 -74.928 32.6576 -100.373 102.211 -74.9829 104.919 -12.5838 TIMING: 88000 CPU: 750.567, 0.00850992/step Wall: 750.567, 0.00850991/step, 0.0283664 hours remaining, 3827.117188 MB of memory in use. ENERGY: 88000 1884.3934 10412.8944 6887.8035 87.0932 -67260.6575 -933.6973 0.0000 0.0000 22006.6131 -26915.5571 311.0390 -48922.1703 -26747.9717 311.3741 -717.3781 -685.2772 311323.3959 -96.3311 -96.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 753.108 LDB: ============== END OF LOAD BALANCING =============== 753.108 LDB: =============== DONE WITH MIGRATION ================ 753.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 753.447 LDB: Largest compute 128 load 0.053913 is 18.1% of average load 0.298111 LDB: Average compute 0.010197 is 3.4% of average load 0.298111 LDB: TIME 753.451 LOAD: AVG 0.298111 MAX 0.3209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.12 MB LDB: TIME 753.452 LOAD: AVG 0.298111 MAX 0.3209 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.12 MB LDB: TIME 753.456 LOAD: AVG 0.298111 MAX 0.314505 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.12 MB LDB: ============== END OF LOAD BALANCING =============== 753.458 LDB: =============== DONE WITH MIGRATION ================ 753.46 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 66.0624 -208.111 30.1657 -208.111 -489.505 -147.378 30.1657 -147.378 -235.486 GPRESSURE: 88500 14.0899 -79.1745 157.889 24.8518 -371.41 -224.5 -30.7961 -259.057 -300.196 PRESSAVG: 88500 -30.3732 53.952 16.0396 53.952 7.85062 112.68 16.0396 112.68 -12.2388 GPRESSAVG: 88500 -30.7332 55.5095 18.117 50.7245 7.2204 111.418 12.9646 112.761 -11.6069 TIMING: 88500 CPU: 754.807, 0.00847974/step Wall: 754.807, 0.00847975/step, 0.0270881 hours remaining, 3827.117188 MB of memory in use. ENERGY: 88500 1836.5685 10346.0865 6876.1447 87.7034 -67723.8168 -654.4203 0.0000 0.0000 21775.8931 -27455.8409 307.7780 -49231.7340 -27370.0964 311.0750 -219.6431 -219.1721 312813.5146 -11.5871 -11.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -359.303 -103.591 102.149 -103.591 -500.559 302.652 102.149 302.652 -746.122 GPRESSURE: 89000 -368.233 -8.18207 15.6174 -204.195 -471.304 182.627 86.4518 222.367 -662.179 PRESSAVG: 89000 12.3367 -14.4224 14.5773 -14.4224 -4.17279 56.9447 14.5773 56.9447 -14.5486 GPRESSAVG: 89000 14.0479 -16.3974 12.6246 -15.2455 -2.26636 56.0574 17.4132 57.3884 -13.6433 TIMING: 89000 CPU: 759.015, 0.00841551/step Wall: 759.015, 0.00841551/step, 0.0257141 hours remaining, 3827.117188 MB of memory in use. ENERGY: 89000 1932.6960 10241.7963 6875.4219 92.0326 -67697.1299 -654.6108 0.0000 0.0000 22154.1250 -27055.6688 313.1239 -49209.7939 -26828.0811 309.4164 -535.3280 -500.5722 311109.7375 -2.1282 -0.6206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 258.654 -279.805 149.147 -279.805 235.8 68.7097 149.147 68.7097 -312.7 GPRESSURE: 89500 105.738 -164.256 193.699 -294.06 357.93 212.067 140.577 145.056 -225.345 PRESSAVG: 89500 -54.3591 -19.0414 -82.6104 -19.0414 -102.133 42.3576 -82.6104 42.3576 -6.88779 GPRESSAVG: 89500 -56.3473 -18.2187 -82.1735 -18.569 -102.067 43.1692 -84.2043 40.9477 -3.37871 TIMING: 89500 CPU: 763.202, 0.00837527/step Wall: 763.202, 0.00837527/step, 0.0244279 hours remaining, 3827.117188 MB of memory in use. ENERGY: 89500 1910.0894 10361.4486 6898.1666 83.1760 -67580.1962 -733.5445 0.0000 0.0000 21746.3434 -27314.5166 307.3603 -49060.8601 -27234.4966 311.6491 60.5847 79.4410 312680.9909 -54.4598 -53.9310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 766.571 LDB: ============== END OF LOAD BALANCING =============== 766.571 LDB: =============== DONE WITH MIGRATION ================ 766.572 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 766.906 LDB: Largest compute 128 load 0.054181 is 18.2% of average load 0.297346 LDB: Average compute 0.010183 is 3.4% of average load 0.297346 LDB: TIME 766.908 LOAD: AVG 0.297346 MAX 0.318861 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.12 MB LDB: TIME 766.911 LOAD: AVG 0.297346 MAX 0.318861 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.12 MB LDB: TIME 766.913 LOAD: AVG 0.297346 MAX 0.313339 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.12 MB LDB: ============== END OF LOAD BALANCING =============== 766.916 LDB: =============== DONE WITH MIGRATION ================ 766.919 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 676.354 -16.6139 -174.592 -16.6139 547.069 174.88 -174.592 174.88 915.353 GPRESSURE: 90000 804.524 -23.5231 -75.4778 -131.714 492.903 278.961 -116.871 123.077 926.87 PRESSAVG: 90000 -47.8968 15.8968 -72.4252 15.8968 -34.538 61.4424 -72.4252 61.4424 12.9844 GPRESSAVG: 90000 -46.6031 13.0051 -71.0947 13.2404 -34.4823 61.9709 -73.9645 63.3428 13.0945 TIMING: 90000 CPU: 767.424, 0.00844288/step Wall: 767.424, 0.00844288/step, 0.0234525 hours remaining, 3827.117188 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: 90000 1835.8055 10325.3267 6920.7175 84.4733 -68168.4498 -318.2209 0.0000 0.0000 22072.2673 -27248.0804 311.9669 -49320.3478 -27046.3864 310.0520 712.9256 741.4326 311702.4315 -23.1501 -22.6636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 -165.471 -157.911 -10.2009 -157.911 -778.738 242.1 -10.2009 242.1 195.694 GPRESSURE: 90500 -207.942 -116.095 -34.9499 -201.147 -627.563 325.975 -141.823 401.637 166.806 PRESSAVG: 90500 -119.976 54.8879 -64.0021 54.8879 -51.6634 26.7472 -64.0021 26.7472 -0.67605 GPRESSAVG: 90500 -122.554 52.9802 -63.7855 54.2417 -49.8251 27.0661 -66.2846 25.598 0.0937344 TIMING: 90500 CPU: 771.63, 0.00841242/step Wall: 771.63, 0.00841242/step, 0.0221994 hours remaining, 3827.117188 MB of memory in use. ENERGY: 90500 1856.3554 10363.4053 6877.1254 100.3522 -67843.6656 -655.4816 0.0000 0.0000 21964.1664 -27337.7425 310.4390 -49301.9089 -27181.9554 310.4052 -249.5048 -222.8995 311320.2732 -57.4383 -57.4284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 -196.882 -393.66 427.137 -393.66 -205.113 37.6778 427.137 37.6778 -426.656 GPRESSURE: 91000 11.6964 -187.403 468.893 -292.396 -304.371 -22.3467 285.947 161.422 -425.329 PRESSAVG: 91000 -84.5319 29.3242 -17.2359 29.3242 -63.2394 49.0449 -17.2359 49.0449 -6.33852 GPRESSAVG: 91000 -84.7404 29.7366 -16.0085 29.8228 -63.2606 49.6333 -17.1714 48.0972 -5.44878 TIMING: 91000 CPU: 775.873, 0.00848596/step Wall: 775.873, 0.00848596/step, 0.0212149 hours remaining, 3827.117188 MB of memory in use. ENERGY: 91000 1816.4294 10413.2253 6800.4928 92.9679 -67512.4212 -725.3992 0.0000 0.0000 21977.6047 -27137.1002 310.6290 -49114.7050 -26882.4792 309.7721 -276.2167 -239.3345 312453.2715 -51.3699 -51.1499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 780.102 LDB: ============== END OF LOAD BALANCING =============== 780.102 LDB: =============== DONE WITH MIGRATION ================ 780.103 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 780.443 LDB: Largest compute 128 load 0.057547 is 19.3% of average load 0.298091 LDB: Average compute 0.010202 is 3.4% of average load 0.298091 LDB: TIME 780.447 LOAD: AVG 0.298091 MAX 0.321191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.12 MB LDB: TIME 780.448 LOAD: AVG 0.298091 MAX 0.321191 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.12 MB LDB: TIME 780.452 LOAD: AVG 0.298091 MAX 0.314424 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.12 MB LDB: ============== END OF LOAD BALANCING =============== 780.455 LDB: =============== DONE WITH MIGRATION ================ 780.457 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -150.162 -205.276 -71.6091 -205.276 -603.905 30.5731 -71.6091 30.5731 -718.952 GPRESSURE: 91500 -94.3661 -221.063 -45.0845 -161.784 -461.601 -104.627 -177.527 125.452 -834.157 PRESSAVG: 91500 -1.91539 -20.0424 -3.72013 -20.0424 -106.568 13.792 -3.72013 13.792 -0.655226 GPRESSAVG: 91500 -3.58148 -21.1015 -5.5148 -19.6708 -105.613 15.1871 -4.05591 16.0686 -0.982255 TIMING: 91500 CPU: 780.128, 0.00851053/step Wall: 780.128, 0.00851053/step, 0.0200943 hours remaining, 3833.117188 MB of memory in use. ENERGY: 91500 1931.5088 10333.4218 6824.0225 83.2412 -67289.4864 -900.9928 0.0000 0.0000 22010.7746 -27007.5104 311.0978 -49018.2850 -26785.7031 310.3978 -491.0064 -463.3748 311343.1923 -36.3794 -36.7255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 95.4923 23.6639 -143.666 23.6639 419.032 155.736 -143.666 155.736 101.19 GPRESSURE: 92000 48.8407 53.9769 -13.123 43.4394 446.062 106.582 -104.945 182.859 148.856 PRESSAVG: 92000 -31.1331 21.3803 -16.4324 21.3803 -124.575 83.5819 -16.4324 83.5819 -5.9226 GPRESSAVG: 92000 -31.048 21.76 -16.7026 19.4393 -127.369 84.2197 -15.1735 83.225 -4.98897 TIMING: 92000 CPU: 784.361, 0.00846601/step Wall: 784.361, 0.00846601/step, 0.0188133 hours remaining, 3833.117188 MB of memory in use. ENERGY: 92000 1843.9041 10314.2734 6863.9577 73.8560 -67591.0075 -607.3434 0.0000 0.0000 21872.4179 -27229.9419 309.1423 -49102.3598 -27124.7085 311.0549 205.2384 214.5862 312292.9738 -53.8770 -54.4685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -311.233 -153.82 296.785 -153.82 -231.768 -147.89 296.785 -147.89 -1151.58 GPRESSURE: 92500 -296.647 -209.196 175.705 -134.974 -221.546 -165.127 204.951 -220.62 -1094.09 PRESSAVG: 92500 -56.9306 15.837 46.2276 15.837 -55.4264 70.9987 46.2276 70.9987 0.861206 GPRESSAVG: 92500 -55.4962 13.1619 46.8225 16.0672 -55.5068 71.0004 44.5534 71.1144 1.20897 TIMING: 92500 CPU: 788.583, 0.0084436/step Wall: 788.583, 0.0084436/step, 0.0175908 hours remaining, 3833.117188 MB of memory in use. ENERGY: 92500 1921.9473 10335.3469 6857.9165 85.5393 -67323.4244 -964.8975 0.0000 0.0000 21637.9487 -27449.6231 305.8283 -49087.5718 -27405.2265 309.8286 -564.8587 -537.4264 312091.7053 -37.1653 -36.5980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 793.664 LDB: ============== END OF LOAD BALANCING =============== 793.664 LDB: =============== DONE WITH MIGRATION ================ 793.665 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 794.002 LDB: Largest compute 128 load 0.055368 is 18.6% of average load 0.297657 LDB: Average compute 0.010211 is 3.4% of average load 0.297657 LDB: TIME 794.005 LOAD: AVG 0.297657 MAX 0.327002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.12 MB LDB: TIME 794.007 LOAD: AVG 0.297657 MAX 0.327002 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: TIME 794.011 LOAD: AVG 0.297657 MAX 0.313984 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: ============== END OF LOAD BALANCING =============== 794.014 LDB: =============== DONE WITH MIGRATION ================ 794.016 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 219.688 -331.341 -190.389 -331.341 530.776 56.0263 -190.389 56.0263 -568.535 GPRESSURE: 93000 226.387 -124.803 -226.592 -144.25 545.664 62.0965 -277.521 374.24 -547.857 PRESSAVG: 93000 -56.5918 -23.7281 11.1849 -23.7281 -16.7377 3.01622 11.1849 3.01622 1.03446 GPRESSAVG: 93000 -56.876 -23.5898 13.2665 -22.8532 -17.5151 4.43758 10.2186 1.74729 2.94785 TIMING: 93000 CPU: 792.846, 0.00852602/step Wall: 792.846, 0.00852602/step, 0.0165784 hours remaining, 3833.117188 MB of memory in use. ENERGY: 93000 1885.8275 10228.9879 6866.2309 72.0962 -67691.0149 -513.4687 0.0000 0.0000 22066.8601 -27084.4811 311.8905 -49151.3412 -26880.3850 310.5346 60.6429 74.7311 311702.9000 -24.0983 -23.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -195.015 176.437 -93.2965 176.437 -16.6823 64.2505 -93.2965 64.2505 482.303 GPRESSURE: 93500 -96.8579 -16.5635 1.4537 221.709 16.8799 -10.5194 -130.235 167.261 407.77 PRESSAVG: 93500 -53.1117 -60.4086 11.8493 -60.4086 34.0534 113.444 11.8493 113.444 -2.98505 GPRESSAVG: 93500 -50.3965 -63.1884 10.8009 -58.7114 32.7704 111.378 15.6758 113.769 -2.33783 TIMING: 93500 CPU: 797.056, 0.00841955/step Wall: 797.056, 0.00841955/step, 0.015202 hours remaining, 3833.117188 MB of memory in use. ENERGY: 93500 1847.3246 10369.5830 6918.2955 75.9883 -67773.7425 -473.4390 0.0000 0.0000 21901.9298 -27134.0603 309.5594 -49035.9900 -26941.4230 311.1622 90.2018 109.2640 310884.2493 -7.3478 -6.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 276.613 -31.0422 176.409 -31.0422 330.453 -208.643 176.409 -208.643 152.241 GPRESSURE: 94000 435.157 13.2814 180.907 155.769 181.243 -254.155 264.072 -244.619 290.234 PRESSAVG: 94000 -37.1123 24.9487 -27.4236 24.9487 6.47602 90.6283 -27.4236 90.6283 8.08334 GPRESSAVG: 94000 -37.4644 22.4992 -27.5196 24.5384 6.72125 88.0896 -24.5089 91.4659 7.07878 TIMING: 94000 CPU: 801.331, 0.00854997/step Wall: 801.331, 0.00854997/step, 0.01425 hours remaining, 3833.117188 MB of memory in use. ENERGY: 94000 1887.2729 10409.1011 6859.9120 86.2125 -67726.4201 -532.5885 0.0000 0.0000 21966.3157 -27050.1944 310.4694 -49016.5101 -26829.0849 310.2302 253.1024 302.2114 311918.9841 -7.5177 -7.8881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -118.937 185.554 21.7942 185.554 -168.303 149.755 21.7942 149.755 -348.886 GPRESSURE: 94500 73.2554 309.234 -37.52 416.438 -276.738 292.765 -59.1976 237.092 -311.321 PRESSAVG: 94500 -67.3485 23.1274 -4.15128 23.1274 -91.9357 45.3136 -4.15128 45.3136 -5.96556 GPRESSAVG: 94500 -67.2132 23.7842 -4.59452 22.3766 -90.8689 42.9512 -6.29159 44.1857 -5.17521 TIMING: 94500 CPU: 805.655, 0.00864878/step Wall: 805.655, 0.00864878/step, 0.0132134 hours remaining, 3833.117188 MB of memory in use. ENERGY: 94500 1869.8102 10366.6353 6895.9347 86.4381 -67962.2403 -564.2124 0.0000 0.0000 21966.0952 -27341.5393 310.4663 -49307.6345 -27120.1946 310.5969 -212.0420 -171.6012 310405.0735 -55.0832 -54.4191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 807.349 LDB: ============== END OF LOAD BALANCING =============== 807.35 LDB: =============== DONE WITH MIGRATION ================ 807.351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 807.691 LDB: Largest compute 128 load 0.053850 is 18.0% of average load 0.299192 LDB: Average compute 0.010255 is 3.4% of average load 0.299192 LDB: TIME 807.694 LOAD: AVG 0.299192 MAX 0.325904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.12 MB LDB: TIME 807.696 LOAD: AVG 0.299192 MAX 0.325904 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: TIME 807.7 LOAD: AVG 0.299192 MAX 0.315612 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: ============== END OF LOAD BALANCING =============== 807.702 LDB: =============== DONE WITH MIGRATION ================ 807.704 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 95000 TO 310 KELVIN. PRESSURE: 95000 -288.213 -63.8829 -356.776 -63.8829 -403.582 -243.085 -356.776 -243.085 -166.796 GPRESSURE: 95000 -265.404 -68.8572 -389.353 -216.076 -415.597 -306.195 -352.886 55.2981 -86.6168 PRESSAVG: 95000 -9.51729 38.1097 8.314 38.1097 2.86865 107.003 8.314 107.003 -6.37555 GPRESSAVG: 95000 -9.76223 38.5385 8.76933 38.8127 3.34039 105.749 6.43962 104.798 -5.30952 TIMING: 95000 CPU: 809.929, 0.00854822/step Wall: 809.929, 0.00854822/step, 0.0118725 hours remaining, 3833.117188 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: 95000 1872.4247 10435.3972 6879.7525 82.7488 -67717.1861 -817.3967 0.0000 0.0000 21974.2186 -27290.0410 310.5811 -49264.2596 -27092.3052 310.3645 -286.1969 -255.8727 311339.7349 -4.3414 -3.9105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 260.295 -55.9808 30.3724 -55.9808 -285.138 -156.059 30.3724 -156.059 -486.892 GPRESSURE: 95500 405.432 -80.1432 -98.8735 113.928 -271.009 -116.972 165.586 -147.581 -615.069 PRESSAVG: 95500 -108.074 -2.57875 8.12943 -2.57875 -64.9672 62.3958 8.12943 62.3958 4.89031 GPRESSAVG: 95500 -109.602 -1.73441 6.14086 -3.81393 -64.0778 62.6802 7.12519 63.0693 3.61607 TIMING: 95500 CPU: 814.201, 0.00854423/step Wall: 814.201, 0.00854423/step, 0.0106803 hours remaining, 3833.117188 MB of memory in use. ENERGY: 95500 1880.1994 10387.3809 6929.7531 87.3190 -67613.6773 -850.2015 0.0000 0.0000 22003.1969 -27176.0295 310.9907 -49179.2265 -26896.1110 310.8379 -170.5781 -160.2153 311465.8693 -56.0503 -56.6881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 522.639 -98.0301 10.5432 -98.0301 17.2311 -339.811 10.5432 -339.811 996.376 GPRESSURE: 96000 385.559 -56.7334 208.521 -71.352 124.619 -318.68 -10.6779 -235.402 1097.11 PRESSAVG: 96000 -0.839933 5.21759 -27.1877 5.21759 -90.7949 88.0655 -27.1877 88.0655 -1.65792 GPRESSAVG: 96000 -1.22382 7.68964 -25.7944 3.44244 -89.8157 87.6861 -25.4626 89.2057 -2.7809 TIMING: 96000 CPU: 818.442, 0.00848031/step Wall: 818.442, 0.00848031/step, 0.00942257 hours remaining, 3833.117188 MB of memory in use. ENERGY: 96000 1858.3869 10292.3419 6826.5467 72.9402 -67923.7031 -400.1336 0.0000 0.0000 21800.3136 -27473.3075 308.1232 -49273.6211 -27351.5837 309.0991 512.0819 535.7638 311398.2022 -31.0976 -31.2735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 820.988 LDB: ============== END OF LOAD BALANCING =============== 820.988 LDB: =============== DONE WITH MIGRATION ================ 820.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 821.331 LDB: Largest compute 128 load 0.052197 is 17.5% of average load 0.298088 LDB: Average compute 0.010206 is 3.4% of average load 0.298088 LDB: TIME 821.334 LOAD: AVG 0.298088 MAX 0.329124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.12 MB LDB: TIME 821.336 LOAD: AVG 0.298088 MAX 0.329124 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: TIME 821.34 LOAD: AVG 0.298088 MAX 0.314277 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: ============== END OF LOAD BALANCING =============== 821.342 LDB: =============== DONE WITH MIGRATION ================ 821.344 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 0.724609 96.7071 -301.966 96.7071 -207.825 -47.6772 -301.966 -47.6772 -472.996 GPRESSURE: 96500 254.314 -113.79 -228.087 -42.8198 -440.898 -155.975 -102.751 220.829 -437.724 PRESSAVG: 96500 3.12369 71.1416 -14.206 71.1416 -11.0927 16.2649 -14.206 16.2649 9.62946 GPRESSAVG: 96500 4.11394 68.915 -14.1347 70.7492 -11.8334 15.6499 -12.8003 19.8192 11.4545 TIMING: 96500 CPU: 822.697, 0.00851062/step Wall: 822.697, 0.00851062/step, 0.00827421 hours remaining, 3833.117188 MB of memory in use. ENERGY: 96500 1887.8724 10279.5154 6836.9782 74.3970 -67850.3014 -660.0256 0.0000 0.0000 21780.5834 -27650.9806 307.8443 -49431.5640 -27566.0635 308.1443 -226.6986 -208.1030 310213.0026 0.5535 1.2450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 316.542 152.011 -138.238 152.011 -471.609 -60.3123 -138.238 -60.3123 -416.611 GPRESSURE: 97000 361.809 283.988 -34.9304 135.009 -482.691 -19.4825 -21.6185 92.2733 -362.324 PRESSAVG: 97000 31.7082 -0.422499 -2.1904 -0.422499 -47.548 8.85707 -2.1904 8.85707 0.4122 GPRESSAVG: 97000 32.3812 -1.23498 -1.95441 -0.364743 -47.1408 9.88079 -4.45171 8.70806 2.285 TIMING: 97000 CPU: 826.934, 0.00847354/step Wall: 826.934, 0.00847354/step, 0.00706128 hours remaining, 3833.117188 MB of memory in use. ENERGY: 97000 1924.5632 10253.7847 6812.3569 94.4391 -67828.7464 -623.7075 0.0000 0.0000 21933.2364 -27434.0736 310.0019 -49367.3100 -27159.3015 308.1918 -190.5591 -161.0686 310982.0165 -5.1426 -4.1582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 82.4581 -119.006 -173.652 -119.006 49.1055 274.208 -173.652 274.208 -125.361 GPRESSURE: 97500 229.167 -359.528 -262.671 -72.3694 96.8812 113.042 -202.112 222.115 -163.578 PRESSAVG: 97500 62.4766 1.53475 -18.7551 1.53475 -28.2552 -3.1939 -18.7551 -3.1939 2.91989 GPRESSAVG: 97500 61.889 0.915077 -20.8198 1.85777 -27.4427 -2.6371 -17.7001 -3.84597 2.31293 TIMING: 97500 CPU: 831.155, 0.00844307/step Wall: 831.155, 0.00844307/step, 0.00586325 hours remaining, 3833.117188 MB of memory in use. ENERGY: 97500 1898.2291 10328.3978 6906.1537 82.4027 -67771.9826 -541.3706 0.0000 0.0000 21966.0450 -27132.1250 310.4656 -49098.1700 -26800.1409 308.0690 2.0674 54.1570 310677.2053 12.3804 12.2531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 834.548 LDB: ============== END OF LOAD BALANCING =============== 834.548 LDB: =============== DONE WITH MIGRATION ================ 834.549 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 834.892 LDB: Largest compute 128 load 0.060601 is 20.3% of average load 0.299022 LDB: Average compute 0.010273 is 3.4% of average load 0.299022 LDB: TIME 834.896 LOAD: AVG 0.299022 MAX 0.3289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.12 MB LDB: TIME 834.898 LOAD: AVG 0.299022 MAX 0.3289 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: TIME 834.902 LOAD: AVG 0.299022 MAX 0.315078 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: ============== END OF LOAD BALANCING =============== 834.904 LDB: =============== DONE WITH MIGRATION ================ 834.907 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98000 TO 310 KELVIN. PRESSURE: 98000 215.613 -349.106 336.597 -349.106 119.17 136.82 336.597 136.82 -440.204 GPRESSURE: 98000 200.049 -368.35 149.592 -203.949 142.114 71.9078 375.204 -10.4662 -482.881 PRESSAVG: 98000 98.197 -7.49261 -14.7425 -7.49261 -37.5411 12.2572 -14.7425 12.2572 7.09692 GPRESSAVG: 98000 98.8238 -8.30822 -15.5129 -7.36533 -37.7182 11.6596 -15.3969 11.9635 6.3165 TIMING: 98000 CPU: 835.439, 0.00856837/step Wall: 835.439, 0.00856837/step, 0.00476021 hours remaining, 3833.117188 MB of memory in use. ENERGY: 98000 1889.0651 10353.3960 6856.8445 76.8591 -67950.7278 -614.2833 0.0000 0.0000 21864.4668 -27524.3797 309.0299 -49388.8465 -27415.3446 310.3452 -35.1402 -46.9060 309375.7394 22.5843 22.4740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -366.242 20.9246 -251.793 20.9246 -186.031 362.467 -251.793 362.467 -47.6814 GPRESSURE: 98500 -337.774 227.964 -274.299 29.7625 -183.277 311.681 -202.248 232.102 -22.6715 PRESSAVG: 98500 29.7405 3.79305 -21.0274 3.79305 64.4601 66.9002 -21.0274 66.9002 1.34146 GPRESSAVG: 98500 31.6266 2.75187 -19.787 3.08307 66.7038 66.1408 -21.802 68.9691 0.54128 TIMING: 98500 CPU: 839.695, 0.00851093/step Wall: 839.695, 0.00851093/step, 0.00354622 hours remaining, 3833.117188 MB of memory in use. ENERGY: 98500 1872.0222 10386.8969 6837.2879 80.9847 -67748.5813 -718.3192 0.0000 0.0000 21899.3750 -27390.3339 309.5233 -49289.7089 -27163.3124 309.0362 -199.9846 -181.2406 310232.4525 31.8474 32.9572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 151.872 77.634 221.637 77.634 3.26972 168.756 221.637 168.756 652.388 GPRESSURE: 99000 288.873 -26.6806 78.4838 -14.6765 9.28319 147.474 259.094 50.7327 584.462 PRESSAVG: 99000 38.9705 79.9258 -24.1323 79.9258 21.3145 -13.4671 -24.1323 -13.4671 9.13799 GPRESSAVG: 99000 39.15 78.6025 -22.2083 79.1019 18.7434 -13.2073 -25.1387 -13.039 10.8183 TIMING: 99000 CPU: 843.948, 0.00850581/step Wall: 843.948, 0.00850581/step, 0.00236273 hours remaining, 3833.117188 MB of memory in use. ENERGY: 99000 1865.0684 10276.6777 6923.0416 77.0072 -67839.6001 -735.7338 0.0000 0.0000 21918.2784 -27515.2607 309.7905 -49433.5391 -27370.9410 308.9533 269.1766 294.2061 308870.0372 23.1410 22.9039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 848.16 LDB: ============== END OF LOAD BALANCING =============== 848.16 LDB: =============== DONE WITH MIGRATION ================ 848.161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 848.506 LDB: Largest compute 128 load 0.061739 is 20.6% of average load 0.299390 LDB: Average compute 0.010296 is 3.4% of average load 0.299390 LDB: TIME 848.508 LOAD: AVG 0.29939 MAX 0.330552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.12 MB LDB: TIME 848.511 LOAD: AVG 0.29939 MAX 0.330552 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: TIME 848.516 LOAD: AVG 0.29939 MAX 0.315547 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.12 MB LDB: ============== END OF LOAD BALANCING =============== 848.519 LDB: =============== DONE WITH MIGRATION ================ 848.521 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -94.6957 -132.492 101.964 -132.492 102.415 574.45 101.964 574.45 -84.6358 GPRESSURE: 99500 -83.0672 -187.736 84.6893 -242.218 164.673 563.797 30.5105 599.714 -60.5924 PRESSAVG: 99500 -2.51946 91.1483 52.2941 91.1483 42.7062 -12.5277 52.2941 -12.5277 1.84831 GPRESSAVG: 99500 -2.11689 91.5257 55.4756 92.5746 42.4601 -12.0196 51.8303 -15.5077 1.53262 TIMING: 99500 CPU: 848.199, 0.00850261/step Wall: 848.199, 0.00850261/step, 0.00118092 hours remaining, 3833.117188 MB of memory in use. ENERGY: 99500 1911.9472 10382.1826 6840.0107 100.8740 -68038.4148 -445.6557 0.0000 0.0000 21930.0318 -27319.0241 309.9566 -49249.0559 -27115.5787 310.0368 -25.6387 7.0044 309733.5301 14.0117 13.9586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 241.187 -110.997 -2.68617 -110.997 323.517 -157.901 -2.68617 -157.901 934.278 GPRESSURE: 100000 356.254 -254.346 -129.723 -98.8841 301.61 81.9847 76.6782 -10.8997 939.761 PRESSAVG: 100000 134.63 39.9536 9.28324 39.9536 43.9717 25.6826 9.28324 25.6826 4.68179 GPRESSAVG: 100000 134.495 37.9012 8.35252 41.2361 44.9061 26.7339 11.5104 25.9759 4.55986 TIMING: 100000 CPU: 852.439, 0.00847892/step Wall: 852.439, 0.00847892/step, 0 hours remaining, 3833.117188 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 1875.1547 10253.7263 6864.1957 78.3404 -68031.5389 -515.3751 0.0000 0.0000 21928.8596 -27546.6375 309.9400 -49475.4970 -27416.5288 310.9136 499.6606 532.5417 309311.4251 61.0946 61.3205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 854.229858 CPUTime: 854.229858 Memory: 3833.117188 MB End of program Application 7844514 resources: utime ~108954s, stime ~448s, Rss ~45672, inblocks ~112956, outblocks ~945190