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 nid00064 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0813038 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.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 74.8136 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 equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 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 -0.000843003 -0.000850392 -0.000141803 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 1395850664 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.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 5120 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: 1.04249 Info: TIME FOR READING PDB FILE: 0.107468 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 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 = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 1.00717 g/cm^3 Info: ATOM DENSITY = 0.103773 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.32455 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000369072 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.192808 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000492096 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000206947 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 -0.0438099 0.00275839 0.0398355 Info: LARGEST PATCH (21) HAS 415 ATOMS Info: Startup phase 4 took 0.0235 s, 3326.98 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 0.00722814 s, 3326.98 MB of memory in use Info: Startup phase 6 took 0.00575995 s, 3326.98 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0117519 s, 3326.98 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 0.0102351 s, 3326.98 MB of memory in use Info: Startup phase 9 took 0.000245094 s, 3326.98 MB of memory in use Info: Startup phase 10 took 7.79629e-05 s, 3326.98 MB of memory in use Info: Finished startup at 1.57722 s, 3326.98 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -149.679 -27.8497 -327.349 -27.8497 -118.186 303.57 -327.349 303.57 613.172 GPRESSURE: 0 28.373 -200.986 93.0641 63.353 -97.8098 334.521 -625.888 73.7251 462.046 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1816.3612 10208.5221 6886.0225 89.4381 -67412.0122 -932.2688 0.0000 0.0000 22061.2641 -27282.6730 311.8070 -49343.9371 -27111.3840 311.8070 115.1024 130.8697 311265.0732 115.1024 130.8697 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.69464 LDB: ============== END OF LOAD BALANCING =============== 1.69582 LDB: =============== DONE WITH MIGRATION ================ 1.69676 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.09782 LDB: Largest compute 1510 load 0.093021 is 39.8% of average load 0.233677 LDB: Average compute 0.009696 is 4.1% of average load 0.233677 LDB: Partitioning computes with target load 0.023368 LDB: Partitioning compute 136 with load 0.050879 by 3 LDB: Partitioning compute 1312 with load 0.064492 by 3 LDB: Partitioning compute 1316 with load 0.024160 by 2 LDB: Partitioning compute 1326 with load 0.030241 by 2 LDB: Partitioning compute 157 with load 0.049816 by 3 LDB: Partitioning compute 1774 with load 0.069805 by 3 LDB: Partitioning compute 1788 with load 0.024805 by 2 LDB: Partitioning compute 101 with load 0.058547 by 3 LDB: Partitioning compute 542 with load 0.088376 by 4 LDB: Partitioning compute 556 with load 0.031256 by 2 LDB: Partitioning compute 159 with load 0.053958 by 3 LDB: Partitioning compute 1818 with load 0.083184 by 4 LDB: Partitioning compute 1832 with load 0.028370 by 2 LDB: Partitioning compute 122 with load 0.046325 by 2 LDB: Partitioning compute 1004 with load 0.081655 by 4 LDB: Partitioning compute 1018 with load 0.027367 by 2 LDB: Partitioning compute 148 with load 0.055071 by 3 LDB: Partitioning compute 1576 with load 0.075694 by 4 LDB: Partitioning compute 1590 with load 0.025755 by 2 LDB: Partitioning compute 143 with load 0.054176 by 3 LDB: Partitioning compute 1466 with load 0.076598 by 4 LDB: Partitioning compute 1480 with load 0.028039 by 2 LDB: Partitioning compute 112 with load 0.046781 by 3 LDB: Partitioning compute 784 with load 0.071997 by 4 LDB: Partitioning compute 103 with load 0.049036 by 3 LDB: Partitioning compute 586 with load 0.068927 by 3 LDB: Partitioning compute 600 with load 0.028663 by 2 LDB: Partitioning compute 88 with load 0.056012 by 3 LDB: Partitioning compute 256 with load 0.080160 by 4 LDB: Partitioning compute 260 with load 0.027482 by 2 LDB: Partitioning compute 270 with load 0.034096 by 2 LDB: Partitioning compute 91 with load 0.058105 by 3 LDB: Partitioning compute 322 with load 0.084553 by 4 LDB: Partitioning compute 326 with load 0.024088 by 2 LDB: Partitioning compute 336 with load 0.032531 by 2 LDB: Partitioning compute 128 with load 0.048851 by 3 LDB: Partitioning compute 1136 with load 0.065649 by 3 LDB: Partitioning compute 1150 with load 0.030061 by 2 LDB: Partitioning compute 87 with load 0.049346 by 3 LDB: Partitioning compute 234 with load 0.075883 by 4 LDB: Partitioning compute 248 with load 0.026748 by 2 LDB: Partitioning compute 151 with load 0.050943 by 3 LDB: Partitioning compute 1642 with load 0.071703 by 4 LDB: Partitioning compute 1656 with load 0.026620 by 2 LDB: Partitioning compute 92 with load 0.055051 by 3 LDB: Partitioning compute 344 with load 0.081608 by 4 LDB: Partitioning compute 348 with load 0.023694 by 2 LDB: Partitioning compute 358 with load 0.032459 by 2 LDB: Partitioning compute 113 with load 0.056085 by 3 LDB: Partitioning compute 806 with load 0.082751 by 4 LDB: Partitioning compute 820 with load 0.033047 by 2 LDB: Partitioning compute 95 with load 0.059881 by 3 LDB: Partitioning compute 410 with load 0.091473 by 4 LDB: Partitioning compute 414 with load 0.024426 by 2 LDB: Partitioning compute 424 with load 0.033859 by 2 LDB: Partitioning compute 139 with load 0.049054 by 3 LDB: Partitioning compute 1378 with load 0.073724 by 4 LDB: Partitioning compute 1392 with load 0.028053 by 2 LDB: Partitioning compute 116 with load 0.047395 by 3 LDB: Partitioning compute 872 with load 0.071551 by 4 LDB: Partitioning compute 876 with load 0.024996 by 2 LDB: Partitioning compute 886 with load 0.024958 by 2 LDB: Partitioning compute 107 with load 0.059750 by 3 LDB: Partitioning compute 674 with load 0.079250 by 4 LDB: Partitioning compute 688 with load 0.026698 by 2 LDB: Partitioning compute 137 with load 0.049535 by 3 LDB: Partitioning compute 1334 with load 0.073400 by 4 LDB: Partitioning compute 1348 with load 0.027983 by 2 LDB: Partitioning compute 134 with load 0.055565 by 3 LDB: Partitioning compute 1268 with load 0.078045 by 4 LDB: Partitioning compute 1272 with load 0.024820 by 2 LDB: Partitioning compute 1282 with load 0.028456 by 2 LDB: Partitioning compute 114 with load 0.047790 by 3 LDB: Partitioning compute 828 with load 0.070245 by 4 LDB: Partitioning compute 842 with load 0.024630 by 2 LDB: Partitioning compute 158 with load 0.052302 by 3 LDB: Partitioning compute 1796 with load 0.082848 by 4 LDB: Partitioning compute 1810 with load 0.030322 by 2 LDB: Partitioning compute 93 with load 0.051577 by 3 LDB: Partitioning compute 366 with load 0.077630 by 4 LDB: Partitioning compute 380 with load 0.033772 by 2 LDB: Partitioning compute 102 with load 0.051956 by 3 LDB: Partitioning compute 564 with load 0.083237 by 4 LDB: Partitioning compute 568 with load 0.023945 by 2 LDB: Partitioning compute 578 with load 0.030325 by 2 LDB: Partitioning compute 162 with load 0.048187 by 3 LDB: Partitioning compute 1884 with load 0.062816 by 3 LDB: Partitioning compute 1898 with load 0.026263 by 2 LDB: Partitioning compute 123 with load 0.053719 by 3 LDB: Partitioning compute 1026 with load 0.075127 by 4 LDB: Partitioning compute 1040 with load 0.027647 by 2 LDB: Partitioning compute 84 with load 0.055016 by 3 LDB: Partitioning compute 168 with load 0.087176 by 4 LDB: Partitioning compute 172 with load 0.025140 by 2 LDB: Partitioning compute 182 with load 0.034657 by 2 LDB: Partitioning compute 104 with load 0.051259 by 3 LDB: Partitioning compute 608 with load 0.082705 by 4 LDB: Partitioning compute 612 with load 0.025179 by 2 LDB: Partitioning compute 622 with load 0.032463 by 2 LDB: Partitioning compute 144 with load 0.054463 by 3 LDB: Partitioning compute 1488 with load 0.085193 by 4 LDB: Partitioning compute 1492 with load 0.028204 by 2 LDB: Partitioning compute 1502 with load 0.028527 by 2 LDB: Partitioning compute 140 with load 0.052896 by 3 LDB: Partitioning compute 1400 with load 0.075649 by 4 LDB: Partitioning compute 1414 with load 0.031184 by 2 LDB: Partitioning compute 165 with load 0.050666 by 3 LDB: Partitioning compute 1950 with load 0.076890 by 4 LDB: Partitioning compute 1964 with load 0.027796 by 2 LDB: Partitioning compute 141 with load 0.053727 by 3 LDB: Partitioning compute 1422 with load 0.083530 by 4 LDB: Partitioning compute 1426 with load 0.027902 by 2 LDB: Partitioning compute 1436 with load 0.031716 by 2 LDB: Partitioning compute 89 with load 0.045575 by 2 LDB: Partitioning compute 278 with load 0.070167 by 4 LDB: Partitioning compute 292 with load 0.027075 by 2 LDB: Partitioning compute 99 with load 0.054736 by 3 LDB: Partitioning compute 498 with load 0.072901 by 4 LDB: Partitioning compute 512 with load 0.029522 by 2 LDB: Partitioning compute 105 with load 0.061478 by 3 LDB: Partitioning compute 630 with load 0.085254 by 4 LDB: Partitioning compute 634 with load 0.025001 by 2 LDB: Partitioning compute 644 with load 0.030357 by 2 LDB: Partitioning compute 110 with load 0.043999 by 2 LDB: Partitioning compute 740 with load 0.068566 by 3 LDB: Partitioning compute 754 with load 0.024084 by 2 LDB: Partitioning compute 155 with load 0.050511 by 3 LDB: Partitioning compute 1730 with load 0.069072 by 3 LDB: Partitioning compute 1744 with load 0.024324 by 2 LDB: Partitioning compute 126 with load 0.053178 by 3 LDB: Partitioning compute 1092 with load 0.073591 by 4 LDB: Partitioning compute 1096 with load 0.025920 by 2 LDB: Partitioning compute 1106 with load 0.030126 by 2 LDB: Partitioning compute 131 with load 0.050294 by 3 LDB: Partitioning compute 1202 with load 0.073629 by 4 LDB: Partitioning compute 1216 with load 0.027479 by 2 LDB: Partitioning compute 150 with load 0.046597 by 2 LDB: Partitioning compute 1620 with load 0.066360 by 3 LDB: Partitioning compute 1634 with load 0.024865 by 2 LDB: Partitioning compute 120 with load 0.051600 by 3 LDB: Partitioning compute 960 with load 0.081990 by 4 LDB: Partitioning compute 974 with load 0.029343 by 2 LDB: Partitioning compute 164 with load 0.049750 by 3 LDB: Partitioning compute 1928 with load 0.074616 by 4 LDB: Partitioning compute 1942 with load 0.027233 by 2 LDB: Partitioning compute 152 with load 0.053168 by 3 LDB: Partitioning compute 1664 with load 0.079528 by 4 LDB: Partitioning compute 1668 with load 0.026931 by 2 LDB: Partitioning compute 1678 with load 0.023916 by 2 LDB: Partitioning compute 109 with load 0.048008 by 3 LDB: Partitioning compute 718 with load 0.067640 by 3 LDB: Partitioning compute 156 with load 0.046350 by 2 LDB: Partitioning compute 1752 with load 0.066881 by 3 LDB: Partitioning compute 130 with load 0.050613 by 3 LDB: Partitioning compute 1180 with load 0.069931 by 3 LDB: Partitioning compute 1194 with load 0.030614 by 2 LDB: Partitioning compute 147 with load 0.053483 by 3 LDB: Partitioning compute 1554 with load 0.086115 by 4 LDB: Partitioning compute 1568 with load 0.028733 by 2 LDB: Partitioning compute 129 with load 0.047732 by 3 LDB: Partitioning compute 1158 with load 0.079215 by 4 LDB: Partitioning compute 1172 with load 0.027714 by 2 LDB: Partitioning compute 96 with load 0.060206 by 3 LDB: Partitioning compute 432 with load 0.086917 by 4 LDB: Partitioning compute 436 with load 0.026683 by 2 LDB: Partitioning compute 446 with load 0.031909 by 2 LDB: Partitioning compute 149 with load 0.053230 by 3 LDB: Partitioning compute 1598 with load 0.074515 by 4 LDB: Partitioning compute 1602 with load 0.024222 by 2 LDB: Partitioning compute 1612 with load 0.024822 by 2 LDB: Partitioning compute 86 with load 0.054952 by 3 LDB: Partitioning compute 212 with load 0.083055 by 4 LDB: Partitioning compute 226 with load 0.030719 by 2 LDB: Partitioning compute 127 with load 0.050353 by 3 LDB: Partitioning compute 1114 with load 0.071022 by 4 LDB: Partitioning compute 1128 with load 0.029930 by 2 LDB: Partitioning compute 135 with load 0.056547 by 3 LDB: Partitioning compute 1290 with load 0.074882 by 4 LDB: Partitioning compute 1304 with load 0.027496 by 2 LDB: Partitioning compute 125 with load 0.050520 by 3 LDB: Partitioning compute 1070 with load 0.074017 by 4 LDB: Partitioning compute 1084 with load 0.027038 by 2 LDB: Partitioning compute 115 with load 0.052144 by 3 LDB: Partitioning compute 850 with load 0.069559 by 3 LDB: Partitioning compute 864 with load 0.027576 by 2 LDB: Partitioning compute 106 with load 0.045976 by 2 LDB: Partitioning compute 652 with load 0.072326 by 4 LDB: Partitioning compute 656 with load 0.024311 by 2 LDB: Partitioning compute 133 with load 0.053910 by 3 LDB: Partitioning compute 1246 with load 0.084792 by 4 LDB: Partitioning compute 1250 with load 0.025120 by 2 LDB: Partitioning compute 1260 with load 0.034818 by 2 LDB: Partitioning compute 117 with load 0.041275 by 2 LDB: Partitioning compute 894 with load 0.059926 by 3 LDB: Partitioning compute 161 with load 0.053181 by 3 LDB: Partitioning compute 1862 with load 0.076649 by 4 LDB: Partitioning compute 1866 with load 0.025028 by 2 LDB: Partitioning compute 1876 with load 0.024732 by 2 LDB: Partitioning compute 121 with load 0.057204 by 3 LDB: Partitioning compute 982 with load 0.081297 by 4 LDB: Partitioning compute 986 with load 0.029141 by 2 LDB: Partitioning compute 996 with load 0.028978 by 2 LDB: Partitioning compute 154 with load 0.056402 by 3 LDB: Partitioning compute 1708 with load 0.081615 by 4 LDB: Partitioning compute 1712 with load 0.024063 by 2 LDB: Partitioning compute 1722 with load 0.028706 by 2 LDB: Partitioning compute 100 with load 0.049591 by 3 LDB: Partitioning compute 520 with load 0.084788 by 4 LDB: Partitioning compute 524 with load 0.024789 by 2 LDB: Partitioning compute 534 with load 0.035108 by 2 LDB: Partitioning compute 94 with load 0.046593 by 2 LDB: Partitioning compute 388 with load 0.074223 by 4 LDB: Partitioning compute 402 with load 0.027607 by 2 LDB: Partitioning compute 142 with load 0.051156 by 3 LDB: Partitioning compute 1444 with load 0.079165 by 4 LDB: Partitioning compute 1458 with load 0.027224 by 2 LDB: Partitioning compute 98 with load 0.050191 by 3 LDB: Partitioning compute 476 with load 0.074047 by 4 LDB: Partitioning compute 480 with load 0.024391 by 2 LDB: Partitioning compute 490 with load 0.031548 by 2 LDB: Partitioning compute 163 with load 0.042742 by 2 LDB: Partitioning compute 1906 with load 0.061455 by 3 LDB: Partitioning compute 85 with load 0.056619 by 3 LDB: Partitioning compute 190 with load 0.081187 by 4 LDB: Partitioning compute 194 with load 0.027193 by 2 LDB: Partitioning compute 204 with load 0.031309 by 2 LDB: Partitioning compute 108 with load 0.048312 by 3 LDB: Partitioning compute 696 with load 0.077346 by 4 LDB: Partitioning compute 710 with load 0.026785 by 2 LDB: Partitioning compute 118 with load 0.043594 by 2 LDB: Partitioning compute 916 with load 0.060738 by 3 LDB: Partitioning compute 119 with load 0.053184 by 3 LDB: Partitioning compute 938 with load 0.071320 by 4 LDB: Partitioning compute 942 with load 0.026200 by 2 LDB: Partitioning compute 952 with load 0.024417 by 2 LDB: Partitioning compute 145 with load 0.056932 by 3 LDB: Partitioning compute 1510 with load 0.093021 by 4 LDB: Partitioning compute 1514 with load 0.023717 by 2 LDB: Partitioning compute 1524 with load 0.030706 by 2 LDB: Partitioning compute 160 with load 0.053583 by 3 LDB: Partitioning compute 1840 with load 0.082397 by 4 LDB: Partitioning compute 1854 with load 0.027366 by 2 LDB: Partitioning compute 167 with load 0.046921 by 3 LDB: Partitioning compute 1994 with load 0.068020 by 3 LDB: Partitioning compute 166 with load 0.046863 by 3 LDB: Partitioning compute 1972 with load 0.067726 by 3 LDB: Partitioning compute 111 with load 0.051095 by 3 LDB: Partitioning compute 762 with load 0.076273 by 4 LDB: Partitioning compute 776 with load 0.024481 by 2 LDB: Partitioning compute 124 with load 0.055142 by 3 LDB: Partitioning compute 1048 with load 0.083020 by 4 LDB: Partitioning compute 1052 with load 0.023506 by 2 LDB: Partitioning compute 1062 with load 0.033640 by 2 LDB: Partitioning compute 138 with load 0.050465 by 3 LDB: Partitioning compute 1356 with load 0.080393 by 4 LDB: Partitioning compute 1360 with load 0.023844 by 2 LDB: Partitioning compute 1370 with load 0.030847 by 2 LDB: Partitioning compute 153 with load 0.051902 by 3 LDB: Partitioning compute 1686 with load 0.076611 by 4 LDB: Partitioning compute 1700 with load 0.025356 by 2 LDB: Partitioning compute 146 with load 0.054819 by 3 LDB: Partitioning compute 1532 with load 0.077285 by 4 LDB: Partitioning compute 1546 with load 0.029981 by 2 LDB: Partitioning compute 90 with load 0.050733 by 3 LDB: Partitioning compute 300 with load 0.071648 by 4 LDB: Partitioning compute 314 with load 0.029707 by 2 LDB: Partitioning compute 132 with load 0.053578 by 3 LDB: Partitioning compute 1224 with load 0.083982 by 4 LDB: Partitioning compute 1228 with load 0.024965 by 2 LDB: Partitioning compute 1238 with load 0.033830 by 2 LDB: Partitioning compute 97 with load 0.049510 by 3 LDB: Partitioning compute 454 with load 0.076918 by 4 LDB: Partitioning compute 468 with load 0.027974 by 2 LDB: Increased migratable compute count from 2352 to 2850 LDB: Largest unpartitionable compute is 0.015326 LDB: ============== END OF LOAD BALANCING =============== 2.10267 LDB: =============== DONE WITH MIGRATION ================ 2.10817 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.012535 s/step 0.0725405 days/ns 3326.98 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.21027 LDB: ============== END OF LOAD BALANCING =============== 2.21042 LDB: =============== DONE WITH MIGRATION ================ 2.21218 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.6082 LDB: Largest compute 3353 load 0.025232 is 10.9% of average load 0.232315 LDB: Average compute 0.007961 is 3.4% of average load 0.232315 LDB: TIME 2.61047 LOAD: AVG 0.232315 MAX 0.394451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3326.98 MB LDB: TIME 2.61978 LOAD: AVG 0.232315 MAX 0.278685 PROXIES: TOTAL 1028 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3326.98 MB LDB: ============== END OF LOAD BALANCING =============== 2.62754 LDB: =============== DONE WITH MIGRATION ================ 2.63271 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0123484 s/step 0.0714606 days/ns 3344.98 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.00974 LDB: Largest compute 3100 load 0.035517 is 12.0% of average load 0.296035 LDB: Average compute 0.010331 is 3.5% of average load 0.296035 LDB: TIME 3.01275 LOAD: AVG 0.296035 MAX 0.37529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3374.98 MB LDB: TIME 3.01397 LOAD: AVG 0.296035 MAX 0.37529 PROXIES: TOTAL 1028 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3374.98 MB LDB: TIME 3.05766 LOAD: AVG 0.296035 MAX 0.312275 PROXIES: TOTAL 1160 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3374.98 MB LDB: ============== END OF LOAD BALANCING =============== 3.06202 LDB: =============== DONE WITH MIGRATION ================ 3.06557 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00949955 s/step 0.0549742 days/ns 3380.98 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.44566 LDB: Largest compute 1180 load 0.036751 is 12.2% of average load 0.301439 LDB: Average compute 0.010392 is 3.4% of average load 0.301439 LDB: TIME 3.44863 LOAD: AVG 0.301439 MAX 0.354172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3386.98 MB LDB: TIME 3.45001 LOAD: AVG 0.301439 MAX 0.354172 PROXIES: TOTAL 1160 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3386.98 MB LDB: TIME 3.46734 LOAD: AVG 0.301439 MAX 0.317854 PROXIES: TOTAL 1151 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3386.98 MB LDB: ============== END OF LOAD BALANCING =============== 3.46981 LDB: =============== DONE WITH MIGRATION ================ 3.47247 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00935397 s/step 0.0541318 days/ns 3386.98 MB memory Info: Benchmark time: 128 CPUs 0.00852365 s/step 0.0493267 days/ns 3386.98 MB memory Info: Benchmark time: 128 CPUs 0.00844153 s/step 0.0488514 days/ns 3386.98 MB memory 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, 3550.023 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, 3550.023 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -777.158 374.092 -144.537 374.092 345.478 -28.5084 -144.537 -28.5084 345.051 GPRESSURE: 500 -837.478 83.3986 -94.1593 168.069 486.598 81.9127 -273.561 -148.12 352.16 PRESSAVG: 500 -119.553 48.1614 -35.0056 48.1614 -41.1731 26.2027 -35.0056 26.2027 4.52835 GPRESSAVG: 500 -119.649 49.8443 -33.7744 45.6373 -40.7085 27.056 -37.3253 26.3199 5.58299 TIMING: 500 CPU: 4.7827, 0.00947225/step Wall: 4.7827, 0.00947225/step, 0.261803 hours remaining, 3550.023438 MB of memory in use. ENERGY: 500 1864.1360 10376.3761 6882.7834 87.2077 -67515.2046 -788.0914 0.0000 0.0000 21789.4453 -27303.3476 307.9652 -49092.7928 -27191.6641 309.5184 -28.8764 0.4266 310829.6566 -52.0661 -51.5914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 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, 3580.285 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, 3580.285 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -287.428 382.196 -114.333 382.196 151.185 -96.6985 -114.333 -96.6985 662.715 GPRESSURE: 1000 -147.975 392.663 -58.4445 304.468 194.129 -127.746 -93.0895 -162.716 488.342 PRESSAVG: 1000 27.4716 58.0169 7.6815 58.0169 42.3206 55.4027 7.6815 55.4027 4.94182 GPRESSAVG: 1000 28.9893 55.925 7.96676 58.2286 43.1433 55.479 6.50652 53.7365 4.06807 TIMING: 1000 CPU: 9.07365, 0.00858191/step Wall: 9.07365, 0.00858191/step, 0.236002 hours remaining, 3580.285156 MB of memory in use. ENERGY: 1000 1869.2769 10349.0377 6943.7946 78.9041 -67722.8472 -651.5249 0.0000 0.0000 21780.8576 -27352.5012 307.8438 -49133.3588 -27336.1528 310.5286 175.4906 178.1654 311072.9684 24.9113 25.4002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 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 0.028 seconds, 3592.285 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, 3592.285 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -998.36 248.847 -120.29 248.847 135.335 -76.8782 -120.29 -76.8782 -665.318 GPRESSURE: 1500 -745.918 84.128 -187.264 48.9671 66.9729 -97.1911 209.28 -213.186 -780.504 PRESSAVG: 1500 -39.8263 81.0496 -43.3742 81.0496 50.6685 125.452 -43.3742 125.452 2.09634 GPRESSAVG: 1500 -40.1564 81.3003 -45.5879 81.8068 49.6183 125.482 -42.7081 126.121 2.73474 TIMING: 1500 CPU: 13.3976, 0.00864789/step Wall: 13.3976, 0.00864789/step, 0.236616 hours remaining, 3592.285156 MB of memory in use. ENERGY: 1500 1856.0490 10380.1359 6874.3896 78.3612 -67743.9434 -659.2772 0.0000 0.0000 21984.5791 -27229.7057 310.7232 -49214.2848 -27068.1763 309.5741 -509.4477 -486.4831 310914.7867 4.3128 4.0656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.8685 LDB: ============== END OF LOAD BALANCING =============== 16.8686 LDB: =============== DONE WITH MIGRATION ================ 16.8696 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.2215 LDB: Largest compute 2866 load 0.037506 is 12.7% of average load 0.295722 LDB: Average compute 0.010151 is 3.4% of average load 0.295722 LDB: TIME 17.2244 LOAD: AVG 0.295722 MAX 0.340727 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3592.29 MB LDB: TIME 17.2258 LOAD: AVG 0.295722 MAX 0.340727 PROXIES: TOTAL 1151 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3592.29 MB LDB: TIME 17.2342 LOAD: AVG 0.295722 MAX 0.311861 PROXIES: TOTAL 1153 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3592.29 MB LDB: ============== END OF LOAD BALANCING =============== 17.2367 LDB: =============== DONE WITH MIGRATION ================ 17.2389 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, 3610.285 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.009 seconds, 3610.285 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -118.6 163.488 1.66017 163.488 -425.08 201.418 1.66017 201.418 328.806 GPRESSURE: 2000 -211.307 250.749 -92.531 100.859 -185.759 299.695 143.795 -22.8442 253.828 PRESSAVG: 2000 -53.9183 -15.7876 -70.0293 -15.7876 92.1932 76.4962 -70.0293 76.4962 -6.0976 GPRESSAVG: 2000 -53.227 -17.1626 -69.1591 -13.0814 94.5889 76.7158 -71.0057 75.6301 -5.99666 TIMING: 2000 CPU: 17.7444, 0.00869366/step Wall: 17.7444, 0.00869366/step, 0.236661 hours remaining, 3610.285156 MB of memory in use. ENERGY: 2000 1874.3303 10429.1154 6946.7455 90.9252 -67853.7551 -674.1053 0.0000 0.0000 21875.0341 -27311.7099 309.1749 -49186.7440 -27255.7658 310.8205 -71.6247 -47.7462 310335.0634 10.7258 11.7884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 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, 3610.285 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3610.285 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -116.654 204.565 -317.874 204.565 -35.3815 181.737 -317.874 181.737 -527.631 GPRESSURE: 2500 -169.496 374.223 -189.582 134.707 -23.9941 360.411 -218.161 131.316 -463.305 PRESSAVG: 2500 -27.168 -20.7449 -44.1696 -20.7449 -17.9712 43.3884 -44.1696 43.3884 -0.864712 GPRESSAVG: 2500 -26.2312 -19.6197 -41.9813 -23.4872 -19.7179 42.0415 -45.5473 43.323 -0.98435 TIMING: 2500 CPU: 22.0067, 0.0085245/step Wall: 22.0067, 0.0085245/step, 0.230872 hours remaining, 3610.285156 MB of memory in use. ENERGY: 2500 1849.8652 10287.7686 6885.0905 91.8271 -67803.8031 -656.4562 0.0000 0.0000 21803.2043 -27542.5036 308.1597 -49345.7079 -27427.1144 309.9556 -226.5554 -218.9319 310849.5970 -15.3347 -15.6445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 324.904 179.942 55.9801 179.942 385.255 -445.743 55.9801 -445.743 -61.3799 GPRESSURE: 3000 262.194 387.847 29.6171 8.39728 451.609 -332.813 -18.7864 -588.433 -29.2208 PRESSAVG: 3000 -127.554 11.1086 -25.116 11.1086 -34.1112 -30.0258 -25.116 -30.0258 24.5135 GPRESSAVG: 3000 -128.773 11.9052 -24.7674 10.9827 -34.2322 -31.4891 -22.2763 -28.3239 24.9539 TIMING: 3000 CPU: 26.2755, 0.00853761/step Wall: 26.2755, 0.00853761/step, 0.230041 hours remaining, 3622.285156 MB of memory in use. ENERGY: 3000 1849.7549 10344.1683 6905.9499 87.3128 -67528.2883 -791.5532 0.0000 0.0000 21783.1163 -27349.5393 307.8758 -49132.6556 -27242.5990 309.0140 216.2596 228.1940 310238.3138 -45.7172 -46.0170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 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 0.010 seconds, 3622.285 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 30.5756 LDB: ============== END OF LOAD BALANCING =============== 30.5758 LDB: =============== DONE WITH MIGRATION ================ 30.5767 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.9195 LDB: Largest compute 798 load 0.036561 is 12.3% of average load 0.297319 LDB: Average compute 0.010186 is 3.4% of average load 0.297319 LDB: TIME 30.9218 LOAD: AVG 0.297319 MAX 0.33982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3622.29 MB LDB: TIME 30.9243 LOAD: AVG 0.297319 MAX 0.33982 PROXIES: TOTAL 1153 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3622.29 MB LDB: TIME 30.9326 LOAD: AVG 0.297319 MAX 0.313563 PROXIES: TOTAL 1153 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3622.29 MB LDB: ============== END OF LOAD BALANCING =============== 30.9347 LDB: =============== DONE WITH MIGRATION ================ 30.9371 Info: useSync: 1 useProxySync: 0 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, 3640.285 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 -180.375 338.842 27.6199 338.842 -180.534 75.4831 27.6199 75.4831 -294.879 GPRESSURE: 3500 -123.104 420.425 32.9883 191.197 -279.105 49.6017 280.658 151.834 -279.823 PRESSAVG: 3500 -43.2672 -8.46958 -57.845 -8.46958 46.4063 -13.4849 -57.845 -13.4849 5.88815 GPRESSAVG: 3500 -41.9135 -7.43513 -56.9396 -6.95384 45.1748 -14.5869 -57.0435 -11.4668 6.09816 TIMING: 3500 CPU: 30.5882, 0.00862548/step Wall: 30.5882, 0.00862548/step, 0.231211 hours remaining, 3640.285156 MB of memory in use. ENERGY: 3500 1890.1335 10322.5793 6931.3973 87.2202 -67851.9214 -711.8126 0.0000 0.0000 21788.1042 -27544.2997 307.9463 -49332.4039 -27423.1881 308.8795 -218.5960 -227.3440 310475.0978 3.0091 3.1198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 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 0.027 seconds, 3640.285 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 715.961 136.808 261.663 136.808 413.402 161.225 261.663 161.225 226.834 GPRESSURE: 4000 507.679 122.168 245.254 99.2578 561.221 73.7036 167.462 80.0216 375.154 PRESSAVG: 4000 -54.198 35.8795 26.6085 35.8795 -116.63 30.7362 26.6085 30.7362 -8.37275 GPRESSAVG: 4000 -53.6127 34.5861 27.5596 36.4039 -116.796 29.1612 26.0695 32.4469 -8.15251 TIMING: 4000 CPU: 34.869, 0.00856162/step Wall: 34.869, 0.00856162/step, 0.22831 hours remaining, 3640.285156 MB of memory in use. ENERGY: 4000 1797.1073 10289.8745 6922.7707 83.8575 -67916.1768 -400.7000 0.0000 0.0000 22127.5911 -27095.6758 312.7445 -49223.2669 -26785.9610 309.1054 452.0659 481.3514 310340.2857 -59.7335 -59.5203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 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 0.003 seconds, 3646.285 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 -596.803 -18.1115 -345.547 -18.1115 -281.785 115.332 -345.547 115.332 -393.252 GPRESSURE: 4500 -630.345 130.228 -393.755 -157.506 -219.169 189.145 -387.112 6.94039 -378.975 PRESSAVG: 4500 -0.342686 17.6773 30.8034 17.6773 -158.143 -1.3854 30.8034 -1.3854 -19.583 GPRESSAVG: 4500 -1.43935 19.4289 29.2213 17.0641 -157.343 -2.52415 32.3625 -2.51134 -18.1845 TIMING: 4500 CPU: 39.1199, 0.00850175/step Wall: 39.1199, 0.00850175/step, 0.225533 hours remaining, 3646.285156 MB of memory in use. ENERGY: 4500 1898.8822 10299.9201 6961.2871 88.2923 -67630.7113 -731.2551 0.0000 0.0000 22005.1228 -27108.4618 311.0135 -49113.5846 -26942.7330 310.9813 -423.9464 -409.4965 310688.2919 -59.3563 -58.9890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.2689 LDB: ============== END OF LOAD BALANCING =============== 44.2691 LDB: =============== DONE WITH MIGRATION ================ 44.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.6222 LDB: Largest compute 930 load 0.037658 is 12.6% of average load 0.298015 LDB: Average compute 0.010202 is 3.4% of average load 0.298015 LDB: TIME 44.6254 LOAD: AVG 0.298015 MAX 0.333681 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.29 MB LDB: TIME 44.6267 LOAD: AVG 0.298015 MAX 0.333681 PROXIES: TOTAL 1153 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3646.29 MB LDB: TIME 44.6308 LOAD: AVG 0.298015 MAX 0.314242 PROXIES: TOTAL 1147 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3646.29 MB LDB: ============== END OF LOAD BALANCING =============== 44.6332 LDB: =============== DONE WITH MIGRATION ================ 44.6357 Info: useSync: 1 useProxySync: 0 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, 3646.285 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 947.902 75.7051 -94.0429 75.7051 609.628 -453.332 -94.0429 -453.332 410.951 GPRESSURE: 5000 843.218 14.9008 -108.067 96.7128 658.249 -251.104 17.3479 -616.261 549.061 PRESSAVG: 5000 11.566 -7.32582 -29.4762 -7.32582 -24.9282 17.48 -29.4762 17.48 -16.8417 GPRESSAVG: 5000 12.6764 -6.0752 -29.4248 -6.2244 -24.6491 17.7024 -28.8096 16.1518 -15.3111 TIMING: 5000 CPU: 43.4386, 0.00863738/step Wall: 43.4386, 0.00863738/step, 0.227931 hours remaining, 3646.285156 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 1853.2672 10444.4560 6934.4720 79.5831 -67890.1061 -388.3066 0.0000 0.0000 21908.7166 -27057.9177 309.6510 -48966.6344 -26931.1570 312.0039 656.1602 683.5094 310702.6347 -10.0680 -9.0946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 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 5500 TO 310 KELVIN. PRESSURE: 5500 360.619 218.496 -85.035 218.496 91.1334 -443.717 -85.035 -443.717 672.236 GPRESSURE: 5500 256.274 -10.1261 -226.639 124.646 269.171 -442.758 -15.6409 -422.741 603.352 PRESSAVG: 5500 10.4564 38.7939 10.7717 38.7939 -39.1141 25.3902 10.7717 25.3902 6.53993 GPRESSAVG: 5500 10.7048 39.1304 11.8128 40.6528 -39.6211 27.1663 9.81561 23.7739 7.24681 TIMING: 5500 CPU: 47.699, 0.00852079/step Wall: 47.699, 0.00852079/step, 0.223671 hours remaining, 3652.285156 MB of memory in use. ENERGY: 5500 1849.4994 10316.5558 6922.9032 89.6742 -68125.9901 -440.1663 0.0000 0.0000 21918.3952 -27469.1288 309.7878 -49387.5240 -27353.7769 310.0924 374.6627 376.2659 311596.3980 -7.3726 -7.2232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 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 6000 TO 310 KELVIN. PRESSURE: 6000 -149.672 -63.8771 -146.983 -63.8771 -385.233 124.174 -146.983 124.174 -546.33 GPRESSURE: 6000 -292.31 -32.2565 -188.076 -180.479 -331.463 43.3958 121.034 258.517 -421.444 PRESSAVG: 6000 -50.1394 28.2644 -42.7808 28.2644 -101.539 20.18 -42.7808 20.18 -9.85613 GPRESSAVG: 6000 -48.9755 28.9205 -42.9725 31.9957 -102.347 19.7135 -42.8674 20.8703 -9.97644 TIMING: 6000 CPU: 51.9058, 0.00841363/step Wall: 51.9058, 0.00841363/step, 0.219689 hours remaining, 3652.285156 MB of memory in use. ENERGY: 6000 1875.2093 10198.2090 6869.0684 82.8617 -67477.6057 -831.6417 0.0000 0.0000 21937.7954 -27346.1037 310.0620 -49283.8990 -27041.8211 308.5010 -360.4115 -348.4058 311502.1678 -53.8448 -53.7664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -284.055 45.5404 385.521 45.5404 240.629 1.06339 385.521 1.06339 202.852 GPRESSURE: 6500 -75.0473 107.456 339.679 162.894 112.888 1.3311 333.38 -17.01 206.736 PRESSAVG: 6500 -27.2666 -0.801244 -41.2563 -0.801244 -64.5445 16.0896 -41.2563 16.0896 17.9201 GPRESSAVG: 6500 -26.3621 1.03523 -39.3514 0.493297 -66.5756 14.6136 -40.0477 15.7155 18.119 TIMING: 6500 CPU: 56.1794, 0.00854715/step Wall: 56.1794, 0.00854715/step, 0.221988 hours remaining, 3664.285156 MB of memory in use. ENERGY: 6500 1857.0457 10312.2988 6918.7212 94.2182 -67724.2223 -592.5879 0.0000 0.0000 21774.9966 -27359.5295 307.7610 -49134.5262 -27205.9959 309.5687 53.1423 81.5257 310139.5270 -24.6303 -24.9396 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 ============== 57.928 LDB: ============== END OF LOAD BALANCING =============== 57.9281 LDB: =============== DONE WITH MIGRATION ================ 57.9291 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.2722 LDB: Largest compute 1920 load 0.038577 is 13.0% of average load 0.297771 LDB: Average compute 0.010235 is 3.4% of average load 0.297771 LDB: TIME 58.2745 LOAD: AVG 0.297771 MAX 0.328402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3664.29 MB LDB: TIME 58.277 LOAD: AVG 0.297771 MAX 0.328402 PROXIES: TOTAL 1147 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3664.29 MB LDB: TIME 58.2835 LOAD: AVG 0.297771 MAX 0.313896 PROXIES: TOTAL 1145 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3664.29 MB LDB: ============== END OF LOAD BALANCING =============== 58.2857 LDB: =============== DONE WITH MIGRATION ================ 58.2886 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 189.631 -28.724 336.258 -28.724 -77.1388 12.0073 336.258 12.0073 286.385 GPRESSURE: 7000 93.8341 -14.3736 192.879 100.196 -80.4533 183.022 359.186 -8.73481 365.125 PRESSAVG: 7000 -75.8417 30.9628 -38.8696 30.9628 -40.121 51.9832 -38.8696 51.9832 -8.42216 GPRESSAVG: 7000 -74.4187 30.9912 -39.3289 31.5186 -39.3284 51.0963 -36.9036 52.4907 -9.11321 TIMING: 7000 CPU: 60.4505, 0.00854232/step Wall: 60.4505, 0.00854232/step, 0.220677 hours remaining, 3664.285156 MB of memory in use. ENERGY: 7000 1871.3333 10404.5722 6905.0362 91.9699 -67775.4870 -612.9851 0.0000 0.0000 21828.7965 -27286.7640 308.5214 -49115.5605 -27186.1691 310.4695 132.9594 126.1686 311274.3764 -41.4616 -40.9534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 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 7500 TO 310 KELVIN. PRESSURE: 7500 344.016 -269.234 -300.277 -269.234 -297.34 -303.921 -300.277 -303.921 231.964 GPRESSURE: 7500 361.512 -351.317 -366.557 -215.027 -248.274 -364.708 -146.034 8.35001 172.523 PRESSAVG: 7500 -124.77 28.4971 -26.8103 28.4971 -7.72275 9.24822 -26.8103 9.24822 -11.5131 GPRESSAVG: 7500 -122.662 27.0067 -28.4425 31.5123 -7.91296 8.72182 -25.4477 7.5435 -10.7125 TIMING: 7500 CPU: 64.6893, 0.00847744/step Wall: 64.6893, 0.00847744/step, 0.217823 hours remaining, 3670.285156 MB of memory in use. ENERGY: 7500 1860.3506 10295.3379 6869.8660 73.1079 -67948.3958 -467.4919 0.0000 0.0000 21847.3744 -27469.8509 308.7840 -49317.2253 -27273.1999 309.1379 92.8797 95.2536 311415.4217 -48.0021 -47.0959 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 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 REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 12.0531 -398.608 -22.6741 -398.608 869.293 -105.969 -22.6741 -105.969 -634.196 GPRESSURE: 8000 92.5712 -342.516 146.288 -555.988 716.948 -120.575 6.88275 1.54825 -481.424 PRESSAVG: 8000 -73.7927 -46.6824 -88.7424 -46.6824 -19.7679 -47.8842 -88.7424 -47.8842 -3.40884 GPRESSAVG: 8000 -75.5835 -45.4437 -87.4837 -44.7468 -21.8319 -47.2545 -89.7531 -48.2493 -1.3478 TIMING: 8000 CPU: 68.9451, 0.00851159/step Wall: 68.9451, 0.00851159/step, 0.217518 hours remaining, 3670.285156 MB of memory in use. ENERGY: 8000 1869.5108 10393.9021 6872.6310 83.1592 -67763.4079 -714.5606 0.0000 0.0000 21968.7688 -27289.9965 310.4997 -49258.7653 -27115.9605 310.0008 82.3835 109.3653 310900.6002 -32.3232 -32.9211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.5384 LDB: ============== END OF LOAD BALANCING =============== 71.5386 LDB: =============== DONE WITH MIGRATION ================ 71.5402 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.88 LDB: Largest compute 3101 load 0.039206 is 13.2% of average load 0.296761 LDB: Average compute 0.010199 is 3.4% of average load 0.296761 LDB: TIME 71.8823 LOAD: AVG 0.296761 MAX 0.331529 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.29 MB LDB: TIME 71.8848 LOAD: AVG 0.296761 MAX 0.331529 PROXIES: TOTAL 1145 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3670.29 MB LDB: TIME 71.8884 LOAD: AVG 0.296761 MAX 0.313026 PROXIES: TOTAL 1143 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3670.29 MB LDB: ============== END OF LOAD BALANCING =============== 71.8904 LDB: =============== DONE WITH MIGRATION ================ 71.8926 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 -152.679 -413.718 -18.4202 -413.718 -381.722 84.5529 -18.4202 84.5529 -99.6827 GPRESSURE: 8500 76.5176 -272.302 33.1104 -566.397 -561.897 48.112 -45.126 217.801 -85.7439 PRESSAVG: 8500 -80.7821 -12.7415 -39.6267 -12.7415 45.4337 11.6787 -39.6267 11.6787 2.22642 GPRESSAVG: 8500 -81.0906 -12.6489 -41.1915 -12.0828 46.5467 12.1523 -37.9019 13.5359 2.89082 TIMING: 8500 CPU: 73.2249, 0.00855967/step Wall: 73.2249, 0.00855967/step, 0.217558 hours remaining, 3670.285156 MB of memory in use. ENERGY: 8500 1878.2323 10298.0074 6850.2595 80.1013 -67895.8539 -551.4413 0.0000 0.0000 21794.1573 -27546.5376 308.0318 -49340.6948 -27521.6529 310.6703 -211.3612 -190.3745 311390.2736 -11.0406 -10.5510 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 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 9000 TO 310 KELVIN. PRESSURE: 9000 -93.2228 -19.7582 196.08 -19.7582 -250.833 236.66 196.08 236.66 395.234 GPRESSURE: 9000 -153.953 74.8956 237.879 -231.583 -228.221 -4.32703 166.702 267.08 507.423 PRESSAVG: 9000 -13.1947 -82.8765 -75.4025 -82.8765 64.4784 -41.8357 -75.4025 -41.8357 3.82544 GPRESSAVG: 9000 -15.1848 -80.4415 -74.3047 -83.3163 63.3346 -43.2625 -78.6789 -42.8293 4.06595 TIMING: 9000 CPU: 77.4909, 0.00853208/step Wall: 77.4909, 0.00853208/step, 0.215672 hours remaining, 3676.285156 MB of memory in use. ENERGY: 9000 1814.4854 10233.5616 6887.7854 93.9336 -67627.4815 -638.3813 0.0000 0.0000 21949.2324 -27286.8644 310.2236 -49236.0967 -27057.4703 308.2508 17.0596 41.7496 311022.3249 18.3697 17.4052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 -211.433 -146.853 130.027 -146.853 -464.55 145.258 130.027 145.258 -515.046 GPRESSURE: 9500 -171.961 -246.426 120.922 -225.725 -502.443 35.4973 291.946 73.6033 -553.605 PRESSAVG: 9500 -1.54934 -87.5443 -64.2687 -87.5443 -22.8717 -11.9473 -64.2687 -11.9473 3.17366 GPRESSAVG: 9500 -1.97253 -87.359 -63.6054 -86.5036 -23.1865 -8.23175 -64.2897 -14.1767 1.68817 TIMING: 9500 CPU: 81.7503, 0.00851868/step Wall: 81.7503, 0.00851868/step, 0.21415 hours remaining, 3682.285156 MB of memory in use. ENERGY: 9500 1898.3565 10382.3216 6835.1068 78.1258 -67584.8584 -759.7473 0.0000 0.0000 21922.7030 -27227.9921 309.8486 -49150.6951 -27004.3236 308.3770 -397.0099 -409.3367 310716.1397 -7.0825 -7.8236 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 ============== 85.175 LDB: ============== END OF LOAD BALANCING =============== 85.1751 LDB: =============== DONE WITH MIGRATION ================ 85.1761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.5145 LDB: Largest compute 94 load 0.037451 is 12.6% of average load 0.297844 LDB: Average compute 0.010217 is 3.4% of average load 0.297844 LDB: TIME 85.5176 LOAD: AVG 0.297844 MAX 0.323027 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.29 MB LDB: TIME 85.5199 LOAD: AVG 0.297844 MAX 0.323027 PROXIES: TOTAL 1143 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3682.29 MB LDB: TIME 85.5223 LOAD: AVG 0.297844 MAX 0.314193 PROXIES: TOTAL 1140 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3682.29 MB LDB: ============== END OF LOAD BALANCING =============== 85.5249 LDB: =============== DONE WITH MIGRATION ================ 85.5267 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 -574.848 177.086 -84.8823 177.086 -157.822 -477.496 -84.8823 -477.496 -578.654 GPRESSURE: 10000 -500.435 24.8612 93.8946 79.781 -162.043 -473.067 27.0218 -414.158 -641.998 PRESSAVG: 10000 35.3558 -50.5315 27.016 -50.5315 53.1741 -23.4546 27.016 -23.4546 7.07938 GPRESSAVG: 10000 36.0368 -51.1071 26.7982 -50.7752 53.0428 -23.3763 24.073 -24.0906 7.02889 TIMING: 10000 CPU: 86.035, 0.00856943/step Wall: 86.035, 0.00856942/step, 0.214236 hours remaining, 3682.285156 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 1873.9673 10266.5975 6875.4233 79.7292 -67630.5671 -803.8193 0.0000 0.0000 22042.5574 -27296.1117 311.5426 -49338.6691 -27082.9613 310.0877 -437.1080 -434.8251 310137.7940 31.8698 32.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -70.9712 286.129 253.421 286.129 286.749 -288.095 253.421 -288.095 887.585 GPRESSURE: 10500 79.287 163.98 91.9295 199.142 258.829 -334.953 231.573 -370.272 803.832 PRESSAVG: 10500 66.0502 -22.6242 -45.4399 -22.6242 81.8277 -29.4133 -45.4399 -29.4133 -0.51477 GPRESSAVG: 10500 67.7279 -22.0191 -44.5432 -22.866 82.9969 -28.7516 -46.5953 -30.0627 -1.22452 TIMING: 10500 CPU: 90.2895, 0.00850895/step Wall: 90.2895, 0.00850895/step, 0.211542 hours remaining, 3688.285156 MB of memory in use. ENERGY: 10500 1862.3387 10471.8420 6860.4754 95.7738 -67721.6305 -667.6662 0.0000 0.0000 21970.0356 -27128.8313 310.5176 -49098.8669 -26902.5240 308.8751 367.7877 380.6496 310611.5976 49.1211 49.8334 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 -238.973 -224.451 274.291 -224.451 -101.121 3.54369 274.291 3.54369 35.4764 GPRESSURE: 11000 -219.028 -240.073 165.168 -231.573 -135.494 15.9913 20.4418 -53.9276 75.1073 PRESSAVG: 11000 75.6436 -44.3585 14.3637 -44.3585 16.8548 -58.6618 14.3637 -58.6618 5.22066 GPRESSAVG: 11000 74.0399 -44.778 13.1 -43.0246 18.1741 -58.7032 13.2953 -59.0743 4.66951 TIMING: 11000 CPU: 94.5625, 0.00854618/step Wall: 94.5625, 0.00854618/step, 0.21128 hours remaining, 3688.285156 MB of memory in use. ENERGY: 11000 1933.7194 10363.8215 6817.7790 85.4445 -67438.1222 -777.9004 0.0000 0.0000 21901.8548 -27113.4035 309.5540 -49015.2582 -27008.5806 310.8020 -101.5392 -93.1384 311368.7262 32.5730 32.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.8315 LDB: ============== END OF LOAD BALANCING =============== 98.8317 LDB: =============== DONE WITH MIGRATION ================ 98.8327 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.1728 LDB: Largest compute 1986 load 0.037739 is 12.7% of average load 0.296809 LDB: Average compute 0.010200 is 3.4% of average load 0.296809 LDB: TIME 99.1759 LOAD: AVG 0.296809 MAX 0.323976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.29 MB LDB: TIME 99.1778 LOAD: AVG 0.296809 MAX 0.323976 PROXIES: TOTAL 1140 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3688.29 MB LDB: TIME 99.1819 LOAD: AVG 0.296809 MAX 0.313094 PROXIES: TOTAL 1136 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3688.29 MB LDB: ============== END OF LOAD BALANCING =============== 99.1848 LDB: =============== DONE WITH MIGRATION ================ 99.1868 Info: useSync: 1 useProxySync: 0 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 11500 TO 310 KELVIN. PRESSURE: 11500 -123.668 -352.093 260.915 -352.093 -288.972 56.1867 260.915 56.1867 -350.143 GPRESSURE: 11500 -101.451 -294.732 222.92 -392.68 -319.897 -55.3562 334.79 311.227 -215.468 PRESSAVG: 11500 16.1925 -43.5374 26.0195 -43.5374 -48.3082 -10.3232 26.0195 -10.3232 -3.69464 GPRESSAVG: 11500 16.4801 -45.1304 27.6984 -41.365 -47.9329 -13.3639 26.694 -10.0486 -3.12372 TIMING: 11500 CPU: 98.8521, 0.00857903/step Wall: 98.8521, 0.00857903/step, 0.210901 hours remaining, 3688.285156 MB of memory in use. ENERGY: 11500 1872.6006 10274.4301 6897.5655 93.7510 -67719.7509 -597.7327 0.0000 0.0000 21984.5773 -27194.5592 310.7232 -49179.1365 -26991.2670 310.2290 -254.2608 -212.2722 311419.3915 -11.9368 -11.5255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 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 12000 TO 310 KELVIN. PRESSURE: 12000 -437.637 -24.6767 -53.4255 -24.6767 -153.19 -43.6529 -53.4255 -43.6529 562.433 GPRESSURE: 12000 -213.923 -28.7446 -12.0138 -135.414 -260.975 -48.5047 -147.291 108.058 457.596 PRESSAVG: 12000 -151.522 -45.9219 27.0699 -45.9219 -97.3497 -22.6923 27.0699 -22.6923 -15.5309 GPRESSAVG: 12000 -149.25 -46.3989 25.511 -47.0097 -97.4519 -24.7783 26.7379 -25.306 -16.1787 TIMING: 12000 CPU: 103.11, 0.00851598/step Wall: 103.11, 0.00851598/step, 0.208168 hours remaining, 3688.285156 MB of memory in use. ENERGY: 12000 1815.1810 10319.4259 6885.7716 93.0257 -67754.4873 -582.4575 0.0000 0.0000 21916.6100 -27306.9308 309.7625 -49223.5407 -27099.2432 308.7800 -9.4645 -5.7675 311659.5719 -88.1343 -87.6267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 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 REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -181.943 -17.8568 -473.763 -17.8568 409.616 -82.9256 -473.763 -82.9256 1002.31 GPRESSURE: 12500 -106.615 140.591 -375.228 -133.494 375.719 -42.6125 -140.601 -145.864 1009.63 PRESSAVG: 12500 -123.301 -24.1563 -3.53437 -24.1563 40.9698 -48.2192 -3.53437 -48.2192 8.71637 GPRESSAVG: 12500 -122.07 -24.3639 -3.84097 -23.3289 42.9459 -47.6631 -2.7714 -49.3869 8.97882 TIMING: 12500 CPU: 107.386, 0.00855283/step Wall: 107.386, 0.00855282/step, 0.207881 hours remaining, 3700.285156 MB of memory in use. ENERGY: 12500 1870.0026 10273.0764 6908.8042 78.4576 -67475.5184 -627.6516 0.0000 0.0000 22113.4949 -26859.3343 312.5452 -48972.8292 -26577.2828 309.7180 409.9940 426.2455 311980.6108 -24.5384 -23.3819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.523 LDB: ============== END OF LOAD BALANCING =============== 112.524 LDB: =============== DONE WITH MIGRATION ================ 112.525 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.865 LDB: Largest compute 2981 load 0.039869 is 13.4% of average load 0.297366 LDB: Average compute 0.010205 is 3.4% of average load 0.297366 LDB: TIME 112.868 LOAD: AVG 0.297366 MAX 0.319977 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.29 MB LDB: TIME 112.87 LOAD: AVG 0.297366 MAX 0.319977 PROXIES: TOTAL 1136 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: TIME 112.873 LOAD: AVG 0.297366 MAX 0.313476 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: ============== END OF LOAD BALANCING =============== 112.875 LDB: =============== DONE WITH MIGRATION ================ 112.877 Info: useSync: 1 useProxySync: 0 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 13000 TO 310 KELVIN. PRESSURE: 13000 269.124 87.8009 307.892 87.8009 -70.515 -130.927 307.892 -130.927 115.753 GPRESSURE: 13000 284.369 103.03 227.976 -5.99943 -104.008 -221.275 415.836 -261.032 242.062 PRESSAVG: 13000 -35.7172 -13.5182 -25.0375 -13.5182 5.88299 18.9837 -25.0375 18.9837 -14.2931 GPRESSAVG: 13000 -35.7815 -10.1929 -26.6824 -14.8495 4.39305 16.8165 -27.3553 20.9606 -14.7525 TIMING: 13000 CPU: 111.672, 0.00857049/step Wall: 111.672, 0.0085705/step, 0.20712 hours remaining, 3700.285156 MB of memory in use. ENERGY: 13000 1836.1060 10294.2167 6849.5427 100.1699 -67493.8282 -596.6864 0.0000 0.0000 22049.1114 -26961.3680 311.6353 -49010.4793 -26672.3437 310.6833 104.7873 140.8079 311319.2125 -14.7091 -15.3803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 466.733 -317.837 -506.281 -317.837 351.71 143.897 -506.281 143.897 52.4695 GPRESSURE: 13500 446.132 -138.855 -451.669 -119.133 416.136 117.94 -364.442 99.107 52.5458 PRESSAVG: 13500 58.3597 -46.8917 -73.8552 -46.8917 54.2897 -11.0092 -73.8552 -11.0092 1.88247 GPRESSAVG: 13500 57.5505 -46.6461 -73.9347 -45.6034 55.2727 -9.41898 -74.5945 -12.6888 1.22894 TIMING: 13500 CPU: 115.9, 0.00845688/step Wall: 115.9, 0.00845688/step, 0.2032 hours remaining, 3700.285156 MB of memory in use. ENERGY: 13500 1908.7209 10393.7942 6821.0951 68.4574 -67612.2937 -614.3692 0.0000 0.0000 22090.7454 -26943.8498 312.2237 -49034.5953 -26768.5099 310.9861 290.3041 304.9380 310604.1923 38.1773 38.0174 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 -359.447 -54.6073 144.256 -54.6073 -18.4614 -40.8971 144.256 -40.8971 -635.152 GPRESSURE: 14000 -246.794 -25.9888 189.338 62.2776 -32.6114 -66.9275 166.582 211.406 -690.077 PRESSAVG: 14000 137.277 -46.8097 24.9133 -46.8097 88.369 -49.7084 24.9133 -49.7084 0.738973 GPRESSAVG: 14000 137.361 -45.7783 25.7593 -46.9015 90.7634 -49.3864 24.7347 -48.9892 -1.31661 TIMING: 14000 CPU: 120.158, 0.00851518/step Wall: 120.158, 0.00851518/step, 0.203418 hours remaining, 3700.285156 MB of memory in use. ENERGY: 14000 1903.6928 10385.4939 6858.1341 88.6053 -67670.1458 -599.2802 0.0000 0.0000 22072.9973 -26960.5027 311.9729 -49033.5000 -26746.9115 310.7296 -337.6869 -323.1608 312288.8939 75.4616 75.6025 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 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 REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 40.2639 -379.128 -284.327 -379.128 -304.749 26.2991 -284.327 26.2991 -611.511 GPRESSURE: 14500 -43.6237 -153.216 -318.459 -323.777 -284.6 108.68 -118.554 -13.4679 -444.338 PRESSAVG: 14500 57.709 -33.1357 -30.1192 -33.1357 58.7256 -57.0381 -30.1192 -57.0381 2.32546 GPRESSAVG: 14500 56.9375 -31.9365 -29.4001 -33.7816 59.2658 -56.7575 -28.5386 -59.1226 3.51345 TIMING: 14500 CPU: 124.422, 0.00852921/step Wall: 124.422, 0.00852921/step, 0.202569 hours remaining, 3700.285156 MB of memory in use. ENERGY: 14500 1858.4852 10306.2846 6875.7245 85.1105 -67606.3041 -727.7797 0.0000 0.0000 21806.9477 -27401.5312 308.2126 -49208.4789 -27205.7808 309.5636 -291.9988 -257.5204 311201.0143 39.5867 39.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 126.151 LDB: ============== END OF LOAD BALANCING =============== 126.151 LDB: =============== DONE WITH MIGRATION ================ 126.152 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.494 LDB: Largest compute 122 load 0.042478 is 14.3% of average load 0.296537 LDB: Average compute 0.010200 is 3.4% of average load 0.296537 LDB: TIME 126.497 LOAD: AVG 0.296537 MAX 0.319838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.29 MB LDB: TIME 126.499 LOAD: AVG 0.296537 MAX 0.319838 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: TIME 126.503 LOAD: AVG 0.296537 MAX 0.312816 PROXIES: TOTAL 1133 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: ============== END OF LOAD BALANCING =============== 126.505 LDB: =============== DONE WITH MIGRATION ================ 126.508 Info: useSync: 1 useProxySync: 0 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 15000 TO 310 KELVIN. PRESSURE: 15000 82.2873 -228.286 160.138 -228.286 -237.9 -470.059 160.138 -470.059 246.895 GPRESSURE: 15000 214.957 -197.399 230.763 -203.347 -108.411 -316.815 47.4806 -326.378 165.02 PRESSAVG: 15000 -44.9114 -66.3439 -14 -66.3439 103.25 -44.6632 -14 -44.6632 -2.58823 GPRESSAVG: 15000 -45.2178 -66.745 -14.1951 -67.0541 104.671 -46.0182 -15.9942 -45.0107 -3.63725 TIMING: 15000 CPU: 128.678, 0.00851186/step Wall: 128.678, 0.00851186/step, 0.200974 hours remaining, 3700.285156 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 1886.9154 10431.3043 6874.1068 88.4432 -67806.5509 -528.5932 0.0000 0.0000 22152.1894 -26902.1849 313.0921 -49054.3744 -26627.9563 309.6459 30.4274 90.5220 310612.5071 18.5835 18.6053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 245.37 59.6937 -371.354 59.6937 390.79 62.3133 -371.354 62.3133 92.5246 GPRESSURE: 15500 162.846 154.539 -299.443 -59.0677 468.428 -198.264 -211.651 -103.177 114.872 PRESSAVG: 15500 -48.6864 -14.4938 27.3165 -14.4938 -34.7862 -54.8738 27.3165 -54.8738 10.0251 GPRESSAVG: 15500 -47.7371 -13.4692 27.755 -15.6688 -37.0483 -55.5923 25.3971 -54.2767 11.1306 TIMING: 15500 CPU: 132.921, 0.00848459/step Wall: 132.921, 0.00848459/step, 0.199152 hours remaining, 3700.285156 MB of memory in use. ENERGY: 15500 1822.5788 10277.2710 6872.7913 87.1062 -67719.3274 -601.9556 0.0000 0.0000 21931.1225 -27330.4132 309.9676 -49261.5357 -27245.5879 311.0272 242.8946 248.7152 310548.1729 -24.4825 -24.5516 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 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 REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 51.6542 -117.181 42.5408 -117.181 -315.991 206.703 42.5408 206.703 -616.498 GPRESSURE: 16000 29.3983 -324.375 74.7347 -169.798 -148.243 64.6522 227.884 218.731 -692.506 PRESSAVG: 16000 -70.992 14.3412 68.3979 14.3412 -78.0852 -64.4617 68.3979 -64.4617 -3.10861 GPRESSAVG: 16000 -70.4926 16.3173 69.1274 11.5977 -77.1342 -64.8185 67.9996 -64.2114 -1.78626 TIMING: 16000 CPU: 137.251, 0.00866106/step Wall: 137.251, 0.00866106/step, 0.202091 hours remaining, 3700.285156 MB of memory in use. ENERGY: 16000 1864.7155 10275.3952 6828.3689 86.4955 -67619.4814 -754.1817 0.0000 0.0000 21961.7331 -27356.9548 310.4003 -49318.6880 -27101.0829 309.1028 -293.6115 -270.4502 310846.7920 -50.7286 -49.8043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.824 LDB: ============== END OF LOAD BALANCING =============== 139.824 LDB: =============== DONE WITH MIGRATION ================ 139.825 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 140.165 LDB: Largest compute 122 load 0.039073 is 13.2% of average load 0.296829 LDB: Average compute 0.010217 is 3.4% of average load 0.296829 LDB: TIME 140.167 LOAD: AVG 0.296829 MAX 0.322781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.29 MB LDB: TIME 140.17 LOAD: AVG 0.296829 MAX 0.322781 PROXIES: TOTAL 1133 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: TIME 140.174 LOAD: AVG 0.296829 MAX 0.313106 PROXIES: TOTAL 1130 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: ============== END OF LOAD BALANCING =============== 140.177 LDB: =============== DONE WITH MIGRATION ================ 140.178 Info: useSync: 1 useProxySync: 0 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 16500 TO 310 KELVIN. PRESSURE: 16500 -45.5227 -286.611 -213.734 -286.611 435.053 49.6579 -213.734 49.6579 427.191 GPRESSURE: 16500 31.308 -198.058 -155.909 -336.935 353.302 8.82269 -100.723 -8.61915 420.696 PRESSAVG: 16500 33.5925 16.9811 3.16769 16.9811 -79.454 -32.0884 3.16769 -32.0884 -0.640549 GPRESSAVG: 16500 34.3693 16.0547 2.77564 18.2063 -78.6249 -32.2911 3.28369 -30.6585 0.157736 TIMING: 16500 CPU: 141.499, 0.00849489/step Wall: 141.499, 0.00849489/step, 0.197034 hours remaining, 3700.285156 MB of memory in use. ENERGY: 16500 1886.7461 10301.0930 6877.3599 84.8454 -67829.8746 -571.0311 0.0000 0.0000 21954.1678 -27296.6934 310.2934 -49250.8613 -27150.2136 309.8254 272.2404 268.4351 309982.1098 -15.5007 -14.6993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -182.87 -131.423 -243.377 -131.423 -343.487 -188.939 -243.377 -188.939 -514.719 GPRESSURE: 17000 -171.707 -1.5004 -137.123 -260.979 -287.358 27.7223 -52.3157 -133.483 -511.446 PRESSAVG: 17000 60.4936 53.9636 48.4603 53.9636 9.70999 -3.18737 48.4603 -3.18737 -14.4543 GPRESSAVG: 17000 61.6874 51.8719 49.8159 53.7037 8.07961 -2.64333 48.0385 -3.18793 -13.9 TIMING: 17000 CPU: 145.784, 0.00857141/step Wall: 145.784, 0.00857142/step, 0.197619 hours remaining, 3700.285156 MB of memory in use. ENERGY: 17000 1895.3218 10497.5258 6857.4020 89.5223 -67890.2137 -643.1424 0.0000 0.0000 22171.0162 -27022.5679 313.3582 -49193.5841 -26784.9506 310.3081 -347.0251 -323.5037 310185.4003 18.5831 18.6223 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 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 REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 240.625 143.512 78.706 143.512 -500.392 46.5622 78.706 46.5622 -375.644 GPRESSURE: 17500 245.954 147.519 -18.8284 0.211091 -464.209 70.7002 98.2382 -5.57281 -330.276 PRESSAVG: 17500 19.9346 31.8454 49.2695 31.8454 130.644 -83.6549 49.2695 -83.6549 -4.69831 GPRESSAVG: 17500 20.6621 31.6744 49.549 30.9486 131.218 -83.3668 50.7534 -86.8763 -4.45641 TIMING: 17500 CPU: 150.079, 0.00859004/step Wall: 150.079, 0.00859004/step, 0.196855 hours remaining, 3700.285156 MB of memory in use. ENERGY: 17500 1840.5801 10534.9732 6848.0952 72.8048 -67725.1623 -786.4948 0.0000 0.0000 22097.2967 -27117.9071 312.3163 -49215.2038 -26913.6661 311.3273 -211.8038 -182.8438 310220.9124 48.6268 49.1411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.513 LDB: ============== END OF LOAD BALANCING =============== 153.513 LDB: =============== DONE WITH MIGRATION ================ 153.514 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.863 LDB: Largest compute 122 load 0.041862 is 14.0% of average load 0.298040 LDB: Average compute 0.010253 is 3.4% of average load 0.298040 LDB: TIME 153.866 LOAD: AVG 0.29804 MAX 0.332485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.29 MB LDB: TIME 153.868 LOAD: AVG 0.29804 MAX 0.332485 PROXIES: TOTAL 1130 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: TIME 153.872 LOAD: AVG 0.29804 MAX 0.314166 PROXIES: TOTAL 1133 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: ============== END OF LOAD BALANCING =============== 153.874 LDB: =============== DONE WITH MIGRATION ================ 153.877 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 -301.688 -33.49 -199.964 -33.49 -628.94 -61.3707 -199.964 -61.3707 -610.907 GPRESSURE: 18000 -256.477 4.55588 -204.521 19.7802 -580.074 -125.586 -238.402 100.584 -604.278 PRESSAVG: 18000 102.946 15.5365 29.3469 15.5365 65.2275 -33.9195 29.3469 -33.9195 14.3863 GPRESSAVG: 18000 103.447 17.5204 30.5728 14.6638 68.0431 -33.2185 29.9336 -34.3011 14.2441 TIMING: 18000 CPU: 154.39, 0.00862204/step Wall: 154.39, 0.00862204/step, 0.196391 hours remaining, 3700.285156 MB of memory in use. ENERGY: 18000 1893.5865 10502.3322 6876.6739 85.5730 -67299.9338 -933.6039 0.0000 0.0000 22012.5646 -26862.8076 311.1187 -48875.3722 -26679.5165 311.7647 -513.8449 -480.2764 311503.3541 60.8533 61.9115 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 840.953 -145.077 -142.362 -145.077 707.113 251.588 -142.362 251.588 68.1351 GPRESSURE: 18500 844.317 -71.0222 -117.464 -10.935 729.711 163.679 -205.526 405.001 111.643 PRESSAVG: 18500 29.0648 54.2499 24.0122 54.2499 23.6633 -7.89194 24.0122 -7.89194 -10.3254 GPRESSAVG: 18500 29.0441 52.0877 21.563 56.2772 23.6099 -8.38468 24.5609 -6.73774 -8.90638 TIMING: 18500 CPU: 158.666, 0.00855209/step Wall: 158.666, 0.00855209/step, 0.19361 hours remaining, 3700.285156 MB of memory in use. ENERGY: 18500 1845.5814 10298.7629 6921.8652 87.0321 -67803.6406 -614.4718 0.0000 0.0000 21884.3821 -27380.4887 309.3070 -49264.8708 -27231.7026 310.4457 538.7336 561.8904 308179.8946 14.1342 14.5825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 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 REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 -84.2954 -145.731 -31.4421 -145.731 -173.359 -174.794 -31.4421 -174.794 -464.976 GPRESSURE: 19000 -152.202 -63.7078 88.3142 -124.965 -23.3076 -79.3938 -234.413 -251.046 -437.132 PRESSAVG: 19000 80.5935 -10.6814 10.9302 -10.6814 4.54009 28.5499 10.9302 28.5499 4.47356 GPRESSAVG: 19000 81.7529 -11.8216 10.6528 -10.5404 2.24075 28.3679 13.0658 27.6635 5.04033 TIMING: 19000 CPU: 162.97, 0.00860768/step Wall: 162.97, 0.00860768/step, 0.193673 hours remaining, 3700.285156 MB of memory in use. ENERGY: 19000 1885.8694 10318.0488 6863.8740 77.5741 -67928.0682 -611.5509 0.0000 0.0000 21897.6624 -27496.5905 309.4947 -49394.2529 -27368.1075 310.1172 -240.8767 -204.2138 309471.3049 29.8690 29.6780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 167.262 LDB: ============== END OF LOAD BALANCING =============== 167.262 LDB: =============== DONE WITH MIGRATION ================ 167.264 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.609 LDB: Largest compute 122 load 0.038985 is 13.1% of average load 0.297680 LDB: Average compute 0.010253 is 3.4% of average load 0.297680 LDB: TIME 167.611 LOAD: AVG 0.29768 MAX 0.328293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.29 MB LDB: TIME 167.614 LOAD: AVG 0.29768 MAX 0.328293 PROXIES: TOTAL 1133 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: TIME 167.62 LOAD: AVG 0.29768 MAX 0.313755 PROXIES: TOTAL 1129 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3700.29 MB LDB: ============== END OF LOAD BALANCING =============== 167.622 LDB: =============== DONE WITH MIGRATION ================ 167.625 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 122 -59.9712 -48.9455 -59.9712 -311.067 214.427 -48.9455 214.427 106.644 GPRESSURE: 19500 33.2796 -93.6126 -86.1518 -192.436 -198.095 254.008 172.169 216.996 130.684 PRESSAVG: 19500 -55.1929 -23.1808 8.99648 -23.1808 -23.2961 27.1856 8.99648 27.1856 -13.6192 GPRESSAVG: 19500 -56.3952 -21.4798 9.04374 -25.2261 -22.328 26.6938 9.39045 25.8141 -14.4623 TIMING: 19500 CPU: 167.266, 0.0085911/step Wall: 167.266, 0.0085911/step, 0.192106 hours remaining, 3706.285156 MB of memory in use. ENERGY: 19500 1917.1002 10433.7737 6868.1070 94.9208 -67888.8231 -610.4190 0.0000 0.0000 21951.6435 -27233.6969 310.2577 -49185.3404 -27112.1628 310.2933 -27.4745 -11.3773 310697.5253 -30.7028 -31.0619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 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 20000 TO 310 KELVIN. PRESSURE: 20000 -285.59 257.879 -203.064 257.879 -128.13 -294.56 -203.064 -294.56 -471.497 GPRESSURE: 20000 -181.459 270.846 -100.851 51.7535 -279.385 -300.128 -90.5446 -214.491 -390.173 PRESSAVG: 20000 -103.527 -7.33317 -37.8767 -7.33317 -86.7344 -12.0977 -37.8767 -12.0977 4.83427 GPRESSAVG: 20000 -103.663 -6.99334 -36.7687 -4.49419 -86.792 -10.0664 -37.9853 -11.2196 5.61804 TIMING: 20000 CPU: 171.507, 0.00848235/step Wall: 171.507, 0.00848235/step, 0.188497 hours remaining, 3706.285156 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 1888.5608 10385.8120 6915.4260 81.1461 -67551.5823 -793.7766 0.0000 0.0000 21936.9590 -27137.4550 310.0501 -49074.4140 -27071.0416 311.0417 -295.0722 -283.6724 310297.6775 -61.8089 -61.6123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 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 REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 620.289 -9.91416 -100.454 -9.91416 125.024 290.554 -100.454 290.554 471.183 GPRESSURE: 20500 514.497 -80.3686 -104.481 -83.2908 96.5374 199.445 -98.9894 431.693 629.518 PRESSAVG: 20500 57.7564 35.137 -28.5642 35.137 11.2334 -21.5303 -28.5642 -21.5303 -1.03164 GPRESSAVG: 20500 56.8306 36.4742 -29.7837 32.3816 11.8655 -20.3887 -27.5954 -21.0355 -0.172699 TIMING: 20500 CPU: 175.759, 0.00850323/step Wall: 175.759, 0.00850323/step, 0.18778 hours remaining, 3706.285156 MB of memory in use. ENERGY: 20500 1920.6323 10372.9659 6916.6084 82.7280 -67947.0420 -530.9726 0.0000 0.0000 21754.6841 -27430.3958 307.4739 -49185.0799 -27377.9876 311.0227 405.4986 413.5176 310925.2238 22.6527 22.8411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 180.881 LDB: ============== END OF LOAD BALANCING =============== 180.881 LDB: =============== DONE WITH MIGRATION ================ 180.882 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 181.22 LDB: Largest compute 798 load 0.040414 is 13.6% of average load 0.297956 LDB: Average compute 0.010207 is 3.4% of average load 0.297956 LDB: TIME 181.222 LOAD: AVG 0.297956 MAX 0.326109 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.29 MB LDB: TIME 181.225 LOAD: AVG 0.297956 MAX 0.326109 PROXIES: TOTAL 1129 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3706.29 MB LDB: TIME 181.227 LOAD: AVG 0.297956 MAX 0.31421 PROXIES: TOTAL 1126 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3706.29 MB LDB: ============== END OF LOAD BALANCING =============== 181.23 LDB: =============== DONE WITH MIGRATION ================ 181.232 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 4.8363 -211.249 1.34556 -211.249 -119.709 -175.055 1.34556 -175.055 -230.846 GPRESSURE: 21000 35.2256 -305.169 -33.95 65.1336 -74.7468 -225.364 124.081 36.0752 -320.149 PRESSAVG: 21000 34.8449 36.0871 -40.167 36.0871 99.0903 10.1571 -40.167 10.1571 -4.58858 GPRESSAVG: 21000 37.2222 35.7568 -40.3948 35.6741 98.8351 10.9845 -42.081 9.0969 -3.90829 TIMING: 21000 CPU: 180.031, 0.00854437/step Wall: 180.031, 0.00854437/step, 0.187501 hours remaining, 3706.285156 MB of memory in use. ENERGY: 21000 1926.4611 10319.3317 6819.9719 84.7225 -67721.3946 -650.1633 0.0000 0.0000 21931.3854 -27289.6852 309.9714 -49221.0706 -27292.3416 310.3352 -115.2394 -119.8899 310355.3464 43.1155 44.0497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 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 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 -279.191 -317.904 90.7732 -317.904 -500.285 94.4191 90.7732 94.4191 -247.068 GPRESSURE: 21500 -324.648 -461.451 274.906 -309.34 -236.705 74.1458 59.5019 60.8073 -415.925 PRESSAVG: 21500 166.481 5.43538 -29.307 5.43538 42.2018 58.6195 -29.307 58.6195 -7.41845 GPRESSAVG: 21500 165.021 5.22082 -27.9749 5.55318 40.838 57.0127 -28.4693 61.7017 -6.35308 TIMING: 21500 CPU: 184.323, 0.00858364/step Wall: 184.323, 0.00858364/step, 0.187171 hours remaining, 3706.285156 MB of memory in use. ENERGY: 21500 1840.4547 10437.8588 6926.5642 72.6071 -67854.6597 -708.5971 0.0000 0.0000 21850.0092 -27435.7628 308.8212 -49285.7719 -27357.9387 309.4795 -342.1811 -325.7594 310013.3971 67.0881 66.5020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 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 -491.426 26.7557 241.224 26.7557 142.675 83.2861 241.224 83.2861 -160.019 GPRESSURE: 22000 -289.714 20.4905 68.154 121.041 80.8441 93.0797 -34.1653 233.105 -241.345 PRESSAVG: 22000 132.124 32.1124 70.48 32.1124 12.8774 50.2469 70.48 50.2469 -12.8954 GPRESSAVG: 22000 131.168 33.4402 71.029 32.5561 13.1959 49.3572 71.8846 50.9088 -12.6116 TIMING: 22000 CPU: 188.61, 0.00857565/step Wall: 188.61, 0.00857565/step, 0.185806 hours remaining, 3706.285156 MB of memory in use. ENERGY: 22000 1875.1860 10284.3330 6904.6331 87.7909 -67757.5141 -630.3285 0.0000 0.0000 21885.1876 -27350.7119 309.3184 -49235.8995 -27111.5690 308.7667 -169.5900 -150.0716 309810.1469 44.0355 43.9173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 241.428 200.845 256.486 200.845 312.171 -161.652 256.486 -161.652 -481.326 GPRESSURE: 22500 262.279 97.3617 274.912 275.766 220.798 -258.676 319.068 -34.6115 -412.626 PRESSAVG: 22500 101.635 31.1975 61.1487 31.1975 1.40904 51.3121 61.1487 51.3121 2.68035 GPRESSAVG: 22500 100.53 32.9751 60.7194 29.7246 2.65572 49.4832 60.3719 49.702 2.69328 TIMING: 22500 CPU: 192.897, 0.00857368/step Wall: 192.897, 0.00857368/step, 0.184572 hours remaining, 3706.285156 MB of memory in use. ENERGY: 22500 1875.0457 10412.0282 6809.9153 82.8471 -68010.2073 -611.6280 0.0000 0.0000 21843.3014 -27598.6977 308.7264 -49441.9991 -27476.1975 309.1954 24.0909 23.4836 311222.8634 35.2415 35.2931 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 ============== 194.637 LDB: ============== END OF LOAD BALANCING =============== 194.637 LDB: =============== DONE WITH MIGRATION ================ 194.638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.981 LDB: Largest compute 2926 load 0.039476 is 13.2% of average load 0.298885 LDB: Average compute 0.010214 is 3.4% of average load 0.298885 LDB: TIME 194.984 LOAD: AVG 0.298885 MAX 0.329805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.29 MB LDB: TIME 194.986 LOAD: AVG 0.298885 MAX 0.329805 PROXIES: TOTAL 1126 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3706.29 MB LDB: TIME 194.991 LOAD: AVG 0.298885 MAX 0.315202 PROXIES: TOTAL 1124 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3706.29 MB LDB: ============== END OF LOAD BALANCING =============== 194.994 LDB: =============== DONE WITH MIGRATION ================ 194.996 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 76.2305 73.0369 8.48708 73.0369 -176.345 -90.5821 8.48708 -90.5821 -750.452 GPRESSURE: 23000 26.0542 122.889 -56.8205 72.2255 51.1758 -109.636 -76.2015 211.962 -809.945 PRESSAVG: 23000 -6.74166 -7.99663 -8.8048 -7.99663 -64.898 -27.3823 -8.8048 -27.3823 -4.04975 GPRESSAVG: 23000 -6.45892 -8.76064 -9.21473 -8.16152 -65.6853 -28.6168 -8.77586 -27.2227 -3.93497 TIMING: 23000 CPU: 197.224, 0.00865383/step Wall: 197.224, 0.00865383/step, 0.185096 hours remaining, 3706.285156 MB of memory in use. ENERGY: 23000 1878.8045 10391.7479 6921.2390 90.6873 -67829.3832 -649.6582 0.0000 0.0000 21797.0426 -27399.5201 308.0726 -49196.5627 -27246.3169 309.2309 -283.5222 -244.2385 310672.5304 -25.2298 -25.3597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 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 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -495.382 57.1282 -80.0715 57.1282 -67.3377 -20.1652 -80.0715 -20.1652 171.904 GPRESSURE: 23500 -264.565 -117.201 49.0671 3.54475 -104.049 -9.01918 -132.723 -75.1888 145.329 PRESSAVG: 23500 69.6498 31.8211 -15.6298 31.8211 -32.0992 23.4287 -15.6298 23.4287 16.9729 GPRESSAVG: 23500 69.5944 31.5008 -16.0326 30.4175 -31.7012 26.6065 -14.8815 22.1105 14.603 TIMING: 23500 CPU: 201.527, 0.00860491/step Wall: 201.527, 0.00860491/step, 0.182854 hours remaining, 3706.285156 MB of memory in use. ENERGY: 23500 1867.3350 10466.0715 6848.7750 77.5844 -67955.2373 -466.8459 0.0000 0.0000 22088.2627 -27074.0547 312.1886 -49162.3173 -26767.2539 309.8535 -130.2720 -74.4283 310459.8775 18.1745 17.4987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 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 -30.0147 134.559 308.405 134.559 -192.309 -393.641 308.405 -393.641 -1264.19 GPRESSURE: 24000 -79.8053 2.06916 291.381 96.6409 -205.614 -396.321 371.661 12.0121 -1171.48 PRESSAVG: 24000 63.8213 19.6662 -17.5961 19.6662 -66.5062 14.9529 -17.5961 14.9529 -13.8541 GPRESSAVG: 24000 63.6161 19.8219 -16.6969 19.496 -65.3843 15.5002 -16.5025 16.9922 -14.602 TIMING: 24000 CPU: 205.79, 0.00852602/step Wall: 205.79, 0.00852602/step, 0.179994 hours remaining, 3706.285156 MB of memory in use. ENERGY: 24000 1846.8925 10418.7941 6856.3224 84.3524 -67633.6015 -702.8644 0.0000 0.0000 21792.9457 -27337.1588 308.0147 -49130.1045 -27165.9054 309.7239 -495.5033 -485.6342 311910.5558 -5.5130 -5.4567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 208.362 LDB: ============== END OF LOAD BALANCING =============== 208.362 LDB: =============== DONE WITH MIGRATION ================ 208.364 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 208.704 LDB: Largest compute 666 load 0.038554 is 12.9% of average load 0.299134 LDB: Average compute 0.010222 is 3.4% of average load 0.299134 LDB: TIME 208.706 LOAD: AVG 0.299134 MAX 0.331899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.29 MB LDB: TIME 208.709 LOAD: AVG 0.299134 MAX 0.331899 PROXIES: TOTAL 1124 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3706.29 MB LDB: TIME 208.713 LOAD: AVG 0.299134 MAX 0.315492 PROXIES: TOTAL 1122 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3706.29 MB LDB: ============== END OF LOAD BALANCING =============== 208.716 LDB: =============== DONE WITH MIGRATION ================ 208.718 Info: useSync: 1 useProxySync: 0 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 24500 TO 310 KELVIN. PRESSURE: 24500 -447.877 -213.27 -96.0989 -213.27 -49.7411 48.9399 -96.0989 48.9399 246.778 GPRESSURE: 24500 -246.786 -275.562 -75.0466 -276.296 -229.63 300.778 -70.2673 31.8063 218.122 PRESSAVG: 24500 -39.3763 3.79264 -5.03999 3.79264 -29.4585 -35.9063 -5.03999 -35.9063 7.84868 GPRESSAVG: 24500 -37.6477 4.67384 -6.27878 2.52416 -29.2541 -35.2518 -3.57568 -36.3653 6.8341 TIMING: 24500 CPU: 210.063, 0.0085463/step Wall: 210.063, 0.0085463/step, 0.179235 hours remaining, 3712.285156 MB of memory in use. ENERGY: 24500 1897.5583 10337.8017 6830.2561 84.2701 -67578.0293 -701.2656 0.0000 0.0000 21744.2845 -27385.1243 307.3269 -49129.4088 -27294.7954 309.4324 -83.6133 -86.0978 311989.9848 -20.3287 -20.0226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 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 25000 TO 310 KELVIN. PRESSURE: 25000 -158.256 82.3515 -142.518 82.3515 -238.741 235.699 -142.518 235.699 -1475 GPRESSURE: 25000 -215.763 104.887 -282.765 -126.555 -133.824 356.691 -19.8342 119.137 -1409.4 PRESSAVG: 25000 -150.64 3.74754 6.97091 3.74754 -52.9608 -58.1896 6.97091 -58.1896 -15.9897 GPRESSAVG: 25000 -151.417 3.888 7.6926 5.32067 -50.934 -56.9385 7.20625 -60.5859 -15.4116 TIMING: 25000 CPU: 214.33, 0.00853387/step Wall: 214.33, 0.00853387/step, 0.177789 hours remaining, 3712.285156 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 1919.4994 10340.3423 6837.8118 94.4174 -67597.9592 -762.2766 0.0000 0.0000 21911.2633 -27256.9016 309.6870 -49168.1649 -27076.4886 309.6278 -623.9995 -586.3295 311522.9149 -73.1969 -72.5876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 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 REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 528.498 -85.1139 -116.599 -85.1139 489.78 135.547 -116.599 135.547 265.251 GPRESSURE: 25500 562.132 -150.776 -71.4995 -102.321 598.555 112.111 19.5729 117.136 114.451 PRESSAVG: 25500 -7.56745 60.2007 -51.8128 60.2007 -98.7011 25.5296 -51.8128 25.5296 -0.00575358 GPRESSAVG: 25500 -8.71722 61.4268 -49.7054 61.2253 -98.9075 26.2147 -51.0827 25.3344 0.368114 TIMING: 25500 CPU: 218.636, 0.0086129/step Wall: 218.636, 0.0086129/step, 0.178239 hours remaining, 3712.285156 MB of memory in use. ENERGY: 25500 1844.7530 10445.6591 6815.3739 78.2883 -67427.0517 -616.3941 0.0000 0.0000 21922.2688 -26937.1027 309.8425 -48859.3715 -26782.7784 309.9310 427.8426 425.0461 311260.5028 -35.4248 -35.7522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 222.077 LDB: ============== END OF LOAD BALANCING =============== 222.077 LDB: =============== DONE WITH MIGRATION ================ 222.078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 222.422 LDB: Largest compute 3204 load 0.037360 is 12.5% of average load 0.298276 LDB: Average compute 0.010229 is 3.4% of average load 0.298276 LDB: TIME 222.425 LOAD: AVG 0.298276 MAX 0.327142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.29 MB LDB: TIME 222.428 LOAD: AVG 0.298276 MAX 0.327142 PROXIES: TOTAL 1122 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3712.29 MB LDB: TIME 222.433 LOAD: AVG 0.298276 MAX 0.314515 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3712.29 MB LDB: ============== END OF LOAD BALANCING =============== 222.435 LDB: =============== DONE WITH MIGRATION ================ 222.437 Info: useSync: 1 useProxySync: 0 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 26000 TO 310 KELVIN. PRESSURE: 26000 -421.326 -150.351 337.864 -150.351 -172.485 -92.1986 337.864 -92.1986 -490.296 GPRESSURE: 26000 -209.363 -219.432 311.007 75.8061 -295.144 -116.782 228.989 -31.972 -472.321 PRESSAVG: 26000 -77.2849 24.284 10.0225 24.284 12.9711 4.52748 10.0225 4.52748 -11.3585 GPRESSAVG: 26000 -75.6405 24.3212 10.0472 25.1375 11.3854 5.66833 9.37481 4.7903 -11.1125 TIMING: 26000 CPU: 222.962, 0.00865118/step Wall: 222.962, 0.00865118/step, 0.17783 hours remaining, 3712.285156 MB of memory in use. ENERGY: 26000 1895.9906 10279.8081 6852.4793 79.5916 -67360.4958 -903.8648 0.0000 0.0000 21982.6610 -27173.8300 310.6961 -49156.4910 -27038.4383 311.3573 -361.3690 -325.6092 310982.5838 -25.2241 -25.1225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 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 26500 TO 310 KELVIN. PRESSURE: 26500 502.163 173.459 40.9953 173.459 194.246 -312.188 40.9953 -312.188 -74.7757 GPRESSURE: 26500 571.285 279.197 45.9103 313.891 187.041 -270.15 -97.2972 -68.5477 -11.6395 PRESSAVG: 26500 -128.251 49.3046 33.6966 49.3046 -62.6733 8.84513 33.6966 8.84513 0.531981 GPRESSAVG: 26500 -130.04 50.6309 34.3956 48.3266 -61.9699 9.89211 35.7099 9.90796 -0.659759 TIMING: 26500 CPU: 227.273, 0.00862349/step Wall: 227.273, 0.00862349/step, 0.176063 hours remaining, 3724.285156 MB of memory in use. ENERGY: 26500 1869.8586 10287.9694 6876.6447 93.9265 -67454.4226 -686.5314 0.0000 0.0000 21826.7271 -27185.8277 308.4921 -49012.5547 -27075.4133 311.2069 207.2112 248.8954 311381.2367 -63.4641 -64.2233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 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 REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 690.693 -78.6061 -205.799 -78.6061 -173.805 22.8027 -205.799 22.8027 122.599 GPRESSURE: 27000 608.508 -176.425 -247.565 133.326 66.7602 -83.8141 -125.867 67.8768 63.548 PRESSAVG: 27000 5.43612 11.311 3.90925 11.311 -35.5835 -7.23215 3.90925 -7.23215 16.8192 GPRESSAVG: 27000 6.32678 11.8846 2.94521 11.0055 -36.3298 -8.07767 5.70304 -7.11407 15.645 TIMING: 27000 CPU: 231.599, 0.00865073/step Wall: 231.599, 0.00865073/step, 0.175418 hours remaining, 3724.285156 MB of memory in use. ENERGY: 27000 1951.0128 10267.4767 6887.0843 91.2815 -67917.1494 -412.0011 0.0000 0.0000 21983.2884 -27149.0068 310.7049 -49132.2952 -27017.8551 311.0140 213.1625 246.2719 311158.0922 -4.4427 -4.7860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 235.896 LDB: ============== END OF LOAD BALANCING =============== 235.896 LDB: =============== DONE WITH MIGRATION ================ 235.897 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 236.241 LDB: Largest compute 1180 load 0.039433 is 13.2% of average load 0.298885 LDB: Average compute 0.010208 is 3.4% of average load 0.298885 LDB: TIME 236.244 LOAD: AVG 0.298885 MAX 0.326366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.29 MB LDB: TIME 236.246 LOAD: AVG 0.298885 MAX 0.326366 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3724.29 MB LDB: TIME 236.25 LOAD: AVG 0.298885 MAX 0.315238 PROXIES: TOTAL 1120 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3724.29 MB LDB: ============== END OF LOAD BALANCING =============== 236.253 LDB: =============== DONE WITH MIGRATION ================ 236.255 Info: useSync: 1 useProxySync: 0 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 27500 TO 310 KELVIN. PRESSURE: 27500 -59.974 11.1799 227.115 11.1799 -326.857 -420.303 227.115 -420.303 134.841 GPRESSURE: 27500 14.295 -8.23515 288.551 200.113 -270.296 -251.509 168.857 -401.679 140.229 PRESSAVG: 27500 28.0019 32.1228 -10.3791 32.1228 22.3714 51.5238 -10.3791 51.5238 4.95105 GPRESSAVG: 27500 28.5945 31.8211 -13.7513 31.3017 20.0547 51.5538 -9.97361 50.2104 5.74445 TIMING: 27500 CPU: 235.899, 0.00859977/step Wall: 235.899, 0.00859977/step, 0.17319 hours remaining, 3724.285156 MB of memory in use. ENERGY: 27500 1813.0954 10292.7921 6865.8232 93.5890 -67699.7106 -516.8485 0.0000 0.0000 22038.2902 -27112.9693 311.4823 -49151.2595 -26963.8964 310.6210 -83.9970 -38.5908 311369.5269 18.4414 18.1312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 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 28000 TO 310 KELVIN. PRESSURE: 28000 -222.339 116.823 -419.146 116.823 181.181 -29.8379 -419.146 -29.8379 526.637 GPRESSURE: 28000 -366.531 20.7055 -480.936 141.665 204.304 -34.9584 -233.64 -50.3076 665.449 PRESSAVG: 28000 56.9452 -1.91615 20.7219 -1.91615 48.1807 42.5708 20.7219 42.5708 -5.27343 GPRESSAVG: 28000 56.2589 -1.80335 21.2023 -2.52183 47.8829 42.6232 21.1959 42.1433 -3.75871 TIMING: 28000 CPU: 240.187, 0.00857739/step Wall: 240.187, 0.00857739/step, 0.171548 hours remaining, 3724.285156 MB of memory in use. ENERGY: 28000 1878.4957 10266.3358 6886.8392 85.1874 -67501.9605 -718.8275 0.0000 0.0000 21985.0261 -27118.9037 310.7295 -49103.9298 -26897.1504 311.0151 161.8265 167.7408 310723.7306 33.2842 33.4610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 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 REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 -107.302 191.115 -40.5469 191.115 170.965 -103.625 -40.5469 -103.625 703.181 GPRESSURE: 28500 -159.274 168.463 -47.6299 224.643 229.617 -271.138 -182.999 -154.535 716.791 PRESSAVG: 28500 4.44912 20.3258 5.97861 20.3258 -8.69502 41.2032 5.97861 41.2032 5.50577 GPRESSAVG: 28500 5.23522 18.9133 8.13211 20.799 -8.48648 41.5198 5.12789 41.7512 7.55821 TIMING: 28500 CPU: 244.547, 0.00871841/step Wall: 244.547, 0.00871841/step, 0.173157 hours remaining, 3724.285156 MB of memory in use. ENERGY: 28500 1864.8941 10262.6052 6883.2058 88.1574 -67687.8984 -646.0403 0.0000 0.0000 21927.9868 -27307.0893 309.9233 -49235.0761 -27243.4890 311.2609 255.6146 262.3781 310385.1924 0.4200 1.4357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 249.747 LDB: ============== END OF LOAD BALANCING =============== 249.747 LDB: =============== DONE WITH MIGRATION ================ 249.748 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 250.095 LDB: Largest compute 1312 load 0.038044 is 12.8% of average load 0.297765 LDB: Average compute 0.010207 is 3.4% of average load 0.297765 LDB: TIME 250.098 LOAD: AVG 0.297765 MAX 0.330059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.29 MB LDB: TIME 250.1 LOAD: AVG 0.297765 MAX 0.330059 PROXIES: TOTAL 1120 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3724.29 MB LDB: TIME 250.104 LOAD: AVG 0.297765 MAX 0.314074 PROXIES: TOTAL 1119 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3724.29 MB LDB: ============== END OF LOAD BALANCING =============== 250.106 LDB: =============== DONE WITH MIGRATION ================ 250.109 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 148.047 236.115 306.94 236.115 -132.226 -350.117 306.94 -350.117 -49.0109 GPRESSURE: 29000 74.9982 203.102 63.168 360.129 -125.632 -362.597 377.147 -499.205 101.543 PRESSAVG: 29000 -53.0843 13.6693 78.8727 13.6693 -65.6641 8.61381 78.8727 8.61381 12.2074 GPRESSAVG: 29000 -50.7804 11.4491 78.656 13.6338 -63.8116 6.74027 79.0121 10.2315 13.2852 TIMING: 29000 CPU: 248.908, 0.00872221/step Wall: 248.908, 0.00872221/step, 0.172021 hours remaining, 3724.285156 MB of memory in use. ENERGY: 29000 1893.3983 10362.9867 6886.8389 86.3138 -67502.2530 -858.5705 0.0000 0.0000 22023.4165 -27107.8693 311.2721 -49131.2858 -26945.7668 309.9473 -11.0632 16.9698 311699.3303 -35.5137 -33.7689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 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 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -141.87 392.081 -350.097 392.081 164.998 -293.072 -350.097 -293.072 608.868 GPRESSURE: 29500 -158.898 620.613 -364.11 314.005 345.58 -441.083 -164.871 -260.655 472.082 PRESSAVG: 29500 3.35076 19.3087 63.0807 19.3087 -64.8164 73.0837 63.0807 73.0837 9.94749 GPRESSAVG: 29500 4.02376 18.7058 64.618 19.286 -66.8672 70.4279 62.5025 75.6794 7.19403 TIMING: 29500 CPU: 253.226, 0.00863665/step Wall: 253.226, 0.00863665/step, 0.169134 hours remaining, 3724.285156 MB of memory in use. ENERGY: 29500 1896.1033 10307.2585 6951.4486 77.0231 -67668.2509 -643.1593 0.0000 0.0000 21684.3295 -27395.2473 306.4795 -49079.5768 -27365.5163 310.9988 210.6651 219.5882 310995.0709 -17.1727 -18.5498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 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 -374.636 71.6093 187.759 71.6093 -217.623 -62.5313 187.759 -62.5313 -603.72 GPRESSURE: 30000 -329.514 87.4668 62.7987 50.4598 -325.325 31.5345 211.015 -168.954 -568.436 PRESSAVG: 30000 61.908 50.9771 7.16827 50.9771 43.6674 29.3096 7.16827 29.3096 -2.64087 GPRESSAVG: 30000 63.7322 50.3448 7.62422 51.2425 42.8535 29.4064 7.49249 29.4056 -1.09296 TIMING: 30000 CPU: 257.551, 0.00864913/step Wall: 257.551, 0.00864913/step, 0.168178 hours remaining, 3724.285156 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 1894.5358 10415.9336 6846.8142 84.7548 -67637.9305 -782.7867 0.0000 0.0000 22061.9542 -27116.7246 311.8168 -49178.6788 -26879.2570 309.9219 -398.6596 -407.7586 310421.2681 34.3115 35.1643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 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 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -55.4419 305.35 425.115 305.35 -301.999 94.5065 425.115 94.5065 -682.7 GPRESSURE: 30500 -78.7805 458.466 277.922 312.373 -317.126 -47.1158 225.556 -172.765 -600.803 PRESSAVG: 30500 29.0212 46.1561 -20.6991 46.1561 -7.29989 21.0884 -20.6991 21.0884 0.28028 GPRESSAVG: 30500 26.7827 45.712 -20.4035 46.7677 -8.48548 18.7678 -21.1167 21.2132 0.817021 TIMING: 30500 CPU: 261.863, 0.00862498/step Wall: 261.863, 0.00862498/step, 0.16651 hours remaining, 3724.285156 MB of memory in use. ENERGY: 30500 1924.8809 10323.7791 6855.2675 83.8994 -67600.7317 -720.0642 0.0000 0.0000 21799.6613 -27333.3078 308.1096 -49132.9690 -27208.8095 310.3963 -346.7136 -332.2365 310942.7770 7.3339 6.3714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 263.593 LDB: ============== END OF LOAD BALANCING =============== 263.593 LDB: =============== DONE WITH MIGRATION ================ 263.594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 263.939 LDB: Largest compute 94 load 0.037666 is 12.6% of average load 0.299195 LDB: Average compute 0.010236 is 3.4% of average load 0.299195 LDB: TIME 263.942 LOAD: AVG 0.299195 MAX 0.329967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.29 MB LDB: TIME 263.944 LOAD: AVG 0.299195 MAX 0.329967 PROXIES: TOTAL 1119 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3724.29 MB LDB: TIME 263.947 LOAD: AVG 0.299195 MAX 0.315458 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3724.29 MB LDB: ============== END OF LOAD BALANCING =============== 263.95 LDB: =============== DONE WITH MIGRATION ================ 263.953 Info: useSync: 1 useProxySync: 0 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 31000 TO 310 KELVIN. PRESSURE: 31000 359.105 543.555 114.758 543.555 23.0039 404.884 114.758 404.884 428.235 GPRESSURE: 31000 276.322 508.395 115.578 516.238 209.754 239.317 68.0672 481.719 351.05 PRESSAVG: 31000 -90.8952 50.5512 -33.9315 50.5512 -51.5865 -40.4654 -33.9315 -40.4654 -11.4871 GPRESSAVG: 31000 -92.8366 50.8427 -37.4297 49.8565 -51.0414 -39.3789 -33.9926 -38.326 -9.9724 TIMING: 31000 CPU: 266.147, 0.0085681/step Wall: 266.147, 0.0085681/step, 0.164222 hours remaining, 3724.285156 MB of memory in use. ENERGY: 31000 1874.5482 10318.8108 6912.6428 74.0647 -67737.7344 -515.7363 0.0000 0.0000 21897.1668 -27176.2372 309.4877 -49073.4041 -26937.6816 310.7072 270.1146 279.0417 310331.0326 -51.3229 -51.2835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -460.533 -17.8975 -539.408 -17.8975 -65.247 -369.687 -539.408 -369.687 -35.7302 GPRESSURE: 31500 -248.398 60.8947 -471.228 -223.106 -220.42 -133.328 -408.687 -419.247 -73.2611 PRESSAVG: 31500 15.9004 43.2909 -30.1244 43.2909 37.5508 -17.1957 -30.1244 -17.1957 9.86295 GPRESSAVG: 31500 15.5725 44.4009 -31.7459 42.9183 36.2219 -18.8766 -30.5504 -16.5896 10.1651 TIMING: 31500 CPU: 270.398, 0.0085017/step Wall: 270.398, 0.0085017/step, 0.161768 hours remaining, 3730.285156 MB of memory in use. ENERGY: 31500 1879.6137 10331.8598 6891.6700 93.5792 -67682.8988 -669.8102 0.0000 0.0000 21795.8329 -27360.1533 308.0555 -49155.9862 -27190.0676 309.8382 -187.1702 -180.6932 310741.0474 21.1047 20.6532 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 -336.931 -19.819 360.902 -19.819 454.491 -28.1787 360.902 -28.1787 541.233 GPRESSURE: 32000 -216.309 63.9048 224.135 6.91714 345.436 114.921 332.394 158.363 662.252 PRESSAVG: 32000 -80.6222 28.7166 -81.4569 28.7166 55.212 -72.1244 -81.4569 -72.1244 10.0846 GPRESSAVG: 32000 -81.2716 29.8767 -81.5297 29.5283 54.5179 -72.1162 -78.8169 -72.2178 10.2811 TIMING: 32000 CPU: 274.667, 0.00853715/step Wall: 274.667, 0.00853715/step, 0.161257 hours remaining, 3730.285156 MB of memory in use. ENERGY: 32000 1878.8214 10362.5157 6857.4284 85.9513 -67844.1488 -649.9433 0.0000 0.0000 22099.9200 -27209.4553 312.3534 -49309.3753 -26906.7909 309.1814 219.5978 263.7930 310613.7592 -5.1085 -5.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 277.254 LDB: ============== END OF LOAD BALANCING =============== 277.255 LDB: =============== DONE WITH MIGRATION ================ 277.256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 277.601 LDB: Largest compute 122 load 0.038392 is 12.9% of average load 0.298241 LDB: Average compute 0.010214 is 3.4% of average load 0.298241 LDB: TIME 277.603 LOAD: AVG 0.298241 MAX 0.323708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 277.606 LOAD: AVG 0.298241 MAX 0.323708 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 277.609 LOAD: AVG 0.298241 MAX 0.31449 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 277.612 LDB: =============== DONE WITH MIGRATION ================ 277.614 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 -597.048 -207.458 69.3681 -207.458 467.122 97.6202 69.3681 97.6202 -229.374 GPRESSURE: 32500 -255.203 -40.2488 52.2236 -163.557 344.955 28.7732 119.158 289.923 -313.662 PRESSAVG: 32500 -51.4826 12.9634 -1.43148 12.9634 67.469 -63.9215 -1.43148 -63.9215 1.14507 GPRESSAVG: 32500 -49.9685 11.8228 -0.746798 14.3902 68.2227 -63.4608 -3.86385 -62.8415 1.50789 TIMING: 32500 CPU: 278.979, 0.00862474/step Wall: 278.979, 0.00862474/step, 0.161714 hours remaining, 3730.285156 MB of memory in use. ENERGY: 32500 1937.8671 10452.4077 6881.3495 83.2499 -67630.3491 -710.2576 0.0000 0.0000 21777.7908 -27207.9417 307.8005 -48985.7325 -27017.9604 309.9370 -119.7667 -74.6364 310093.0477 5.7105 6.5874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 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 33000 TO 310 KELVIN. PRESSURE: 33000 -224.746 -108.236 322.916 -108.236 -385.751 273.141 322.916 273.141 -961.727 GPRESSURE: 33000 -324.377 -153.858 383.818 55.246 -416.12 340.796 385.937 253.82 -754.956 PRESSAVG: 33000 -4.29998 12.412 -0.659652 12.412 71.8195 -14.2703 -0.659652 -14.2703 -4.7977 GPRESSAVG: 33000 -3.89377 13.5087 -0.571869 11.4627 74.0587 -12.5439 1.4037 -13.2928 -4.61793 TIMING: 33000 CPU: 283.29, 0.00862205/step Wall: 283.29, 0.00862205/step, 0.160466 hours remaining, 3730.285156 MB of memory in use. ENERGY: 33000 1897.2114 10362.5897 6844.2254 87.9379 -67630.2466 -799.6533 0.0000 0.0000 21688.0815 -27549.8540 306.5326 -49237.9355 -27470.5745 309.9485 -524.0744 -498.4845 311204.8270 20.9073 21.8490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 32.6137 82.6076 212.807 82.6076 -53.533 254.343 212.807 254.343 -642.294 GPRESSURE: 33500 310.557 180.447 132.197 269.316 -298.856 179.887 260.408 319.055 -561.175 PRESSAVG: 33500 23.2547 2.31375 31.8816 2.31375 2.66641 49.1318 31.8816 49.1318 -14.8941 GPRESSAVG: 33500 22.6666 3.74939 30.6657 1.09386 0.321066 50.3435 34.3164 50.0582 -16.0704 TIMING: 33500 CPU: 287.58, 0.00857981/step Wall: 287.58, 0.00857981/step, 0.158488 hours remaining, 3730.285156 MB of memory in use. ENERGY: 33500 1892.4497 10366.2567 6852.0477 88.9318 -67760.7312 -608.7791 0.0000 0.0000 21908.8837 -27260.9409 309.6533 -49169.8245 -27102.6560 308.5779 -221.0711 -183.1578 311201.3371 3.6757 2.3058 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 ============== 291.04 LDB: ============== END OF LOAD BALANCING =============== 291.041 LDB: =============== DONE WITH MIGRATION ================ 291.041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 291.387 LDB: Largest compute 3204 load 0.038853 is 13.0% of average load 0.298054 LDB: Average compute 0.010230 is 3.4% of average load 0.298054 LDB: TIME 291.39 LOAD: AVG 0.298054 MAX 0.337742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 291.392 LOAD: AVG 0.298054 MAX 0.337742 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 291.397 LOAD: AVG 0.298054 MAX 0.314412 PROXIES: TOTAL 1119 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 291.4 LDB: =============== DONE WITH MIGRATION ================ 291.402 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 32.6078 -144.762 -253.41 -144.762 217.505 -17.0316 -253.41 -17.0316 377.725 GPRESSURE: 34000 171.627 -172.61 -152.022 17.0246 256.944 -12.5154 -60.3541 -62.2494 223.469 PRESSAVG: 34000 -4.2059 33.9173 33.6024 33.9173 96.505 -11.4111 33.6024 -11.4111 -0.314418 GPRESSAVG: 34000 -6.64168 33.0762 34.6438 34.7815 95.3447 -10.1058 32.2723 -14.1912 1.34977 TIMING: 34000 CPU: 291.898, 0.00863683/step Wall: 291.898, 0.00863683/step, 0.158342 hours remaining, 3730.285156 MB of memory in use. ENERGY: 34000 1859.1102 10400.2946 6838.1740 89.7520 -68037.8873 -621.9873 0.0000 0.0000 21920.8337 -27551.7100 309.8222 -49472.5437 -27482.2121 310.2898 209.2792 217.3466 310011.3539 30.6616 30.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 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 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -4.47381 -660.058 -10.2997 -660.058 263.6 -263.952 -10.2997 -263.952 -178.078 GPRESSURE: 34500 -16.993 -596.432 76.8792 -654.311 312.392 -165.934 177.708 -384.293 -186.693 PRESSAVG: 34500 -44.2294 -8.93307 -7.76355 -8.93307 58.5596 -11.9944 -7.76355 -11.9944 1.81427 GPRESSAVG: 34500 -46.4737 -7.79419 -7.22554 -8.77754 58.4134 -11.7265 -6.528 -12.3417 2.20057 TIMING: 34500 CPU: 296.183, 0.0085692/step Wall: 296.183, 0.0085692/step, 0.155912 hours remaining, 3730.285156 MB of memory in use. ENERGY: 34500 1940.4350 10331.2413 6896.3045 92.8128 -68140.1554 -551.8119 0.0000 0.0000 21933.8827 -27497.2911 310.0067 -49431.1738 -27288.3618 308.5141 27.0161 36.2352 310907.2052 5.3815 4.7134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 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 -253.867 274.755 407.759 274.755 171.618 73.9953 407.759 73.9953 -18.0796 GPRESSURE: 35000 7.56232 250.267 352.386 385.541 70.3354 -125.751 364.378 -35.0436 -94.311 PRESSAVG: 35000 88.8166 2.29396 28.5907 2.29396 154.663 26.4579 28.5907 26.4579 -15.4306 GPRESSAVG: 35000 88.5338 1.59435 28.1678 1.52401 156.27 26.4824 26.8566 26.0564 -16.0704 TIMING: 35000 CPU: 300.489, 0.00861268/step Wall: 300.489, 0.00861268/step, 0.155507 hours remaining, 3730.285156 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 1878.3916 10424.9496 6891.7772 89.9570 -68098.4291 -557.2047 0.0000 0.0000 22232.6579 -27137.9004 314.2294 -49370.5584 -26815.7315 309.3650 -33.4427 -5.4711 311631.7881 76.0163 76.2444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 304.79 LDB: ============== END OF LOAD BALANCING =============== 304.791 LDB: =============== DONE WITH MIGRATION ================ 304.792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 305.137 LDB: Largest compute 94 load 0.036942 is 12.4% of average load 0.298308 LDB: Average compute 0.010213 is 3.4% of average load 0.298308 LDB: TIME 305.14 LOAD: AVG 0.298308 MAX 0.332333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 305.142 LOAD: AVG 0.298308 MAX 0.332333 PROXIES: TOTAL 1119 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 305.147 LOAD: AVG 0.298308 MAX 0.314543 PROXIES: TOTAL 1120 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 305.149 LDB: =============== DONE WITH MIGRATION ================ 305.152 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 352.725 -78.8734 -216.785 -78.8734 -149.579 153.875 -216.785 153.875 -6.69461 GPRESSURE: 35500 150.738 -246.882 -156.641 -125.732 -89.9089 270.109 -160.886 227.632 177.642 PRESSAVG: 35500 37.4126 -1.80398 -0.201806 -1.80398 130.632 9.43568 -0.201806 9.43568 7.02712 GPRESSAVG: 35500 35.977 -2.97964 0.940057 -2.53031 132.025 9.56995 -0.423405 8.85059 4.71978 TIMING: 35500 CPU: 304.81, 0.00864218/step Wall: 304.81, 0.00864218/step, 0.154839 hours remaining, 3730.285156 MB of memory in use. ENERGY: 35500 1944.2427 10376.6544 6936.2276 82.0923 -68113.7534 -494.9500 0.0000 0.0000 22151.4324 -27118.0541 313.0814 -49269.4865 -26858.9185 310.5887 65.4837 79.4906 310689.1092 58.3574 57.5740 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 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 36000 TO 310 KELVIN. PRESSURE: 36000 509.561 162.447 -89.3171 162.447 185.792 -34.657 -89.3171 -34.657 566.49 GPRESSURE: 36000 271.416 230.104 -76.4645 256.85 395.247 33.5961 -37.2733 20.0165 628.094 PRESSAVG: 36000 65.2975 -38.0546 30.0601 -38.0546 94.2293 -1.82727 30.0601 -1.82727 4.8876 GPRESSAVG: 36000 64.0159 -39.35 29.3982 -38.4774 95.1183 -3.8177 29.4012 -1.26023 4.61665 TIMING: 36000 CPU: 309.091, 0.00856152/step Wall: 309.091, 0.00856152/step, 0.152205 hours remaining, 3730.285156 MB of memory in use. ENERGY: 36000 1877.0774 10456.2071 6880.8876 87.0353 -67853.4379 -496.0372 0.0000 0.0000 21995.2710 -27052.9967 310.8743 -49048.2677 -26871.6302 311.8425 420.6142 431.5856 310845.5770 54.8048 54.5836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 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 REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 406.188 -32.2935 31.2757 -32.2935 -201.225 -357.327 31.2757 -357.327 -869.297 GPRESSURE: 36500 286.088 -158.387 149.556 -192.064 -234.126 -525.254 -92.5398 -248.71 -575.288 PRESSAVG: 36500 28.0312 6.27587 61.1781 6.27587 81.7578 -51.8261 61.1781 -51.8261 1.17962 GPRESSAVG: 36500 26.056 7.57842 62.3817 5.76343 82.2509 -50.4462 59.9483 -53.1971 0.79277 TIMING: 36500 CPU: 313.346, 0.00850939/step Wall: 313.346, 0.00850939/step, 0.150096 hours remaining, 3730.285156 MB of memory in use. ENERGY: 36500 1859.1367 10398.7542 6955.8445 89.8601 -67560.1139 -709.6463 0.0000 0.0000 22133.8651 -26832.2996 312.8331 -48966.1647 -26651.5330 311.9211 -221.4447 -174.4421 312157.1691 36.9895 36.3665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 318.499 LDB: ============== END OF LOAD BALANCING =============== 318.499 LDB: =============== DONE WITH MIGRATION ================ 318.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 318.847 LDB: Largest compute 3351 load 0.036535 is 12.2% of average load 0.299226 LDB: Average compute 0.010204 is 3.4% of average load 0.299226 LDB: TIME 318.85 LOAD: AVG 0.299226 MAX 0.337564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 318.853 LOAD: AVG 0.299226 MAX 0.337564 PROXIES: TOTAL 1120 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 318.856 LOAD: AVG 0.299226 MAX 0.315579 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 318.858 LDB: =============== DONE WITH MIGRATION ================ 318.861 Info: useSync: 1 useProxySync: 0 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 37000 TO 310 KELVIN. PRESSURE: 37000 -132.222 293.795 77.9582 293.795 -874.221 -106.145 77.9582 -106.145 415.733 GPRESSURE: 37000 -173.846 -39.1398 -150.168 311.902 -690.445 -85.85 -112.187 -262.435 297.157 PRESSAVG: 37000 -15.5533 -11.6723 17.26 -11.6723 -1.21434 -76.3111 17.26 -76.3111 -7.83112 GPRESSAVG: 37000 -16.3328 -13.6365 17.8138 -12.8848 -1.29089 -75.9507 16.4968 -76.7921 -7.15452 TIMING: 37000 CPU: 317.663, 0.00863411/step Wall: 317.663, 0.00863411/step, 0.151097 hours remaining, 3730.285156 MB of memory in use. ENERGY: 37000 1861.9902 10243.7442 6867.7009 83.9488 -67837.5754 -565.6933 0.0000 0.0000 22013.1800 -27332.7046 311.1274 -49345.8846 -27147.1726 310.3611 -196.9032 -189.0449 311356.8198 -8.1996 -8.2594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 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 37500 TO 310 KELVIN. PRESSURE: 37500 55.4231 -323.8 126.888 -323.8 -25.7871 -256.276 126.888 -256.276 471.827 GPRESSURE: 37500 66.388 -288.873 -15.086 -337.382 79.5226 -92.7939 -10.9624 -249.766 367.224 PRESSAVG: 37500 41.3312 23.0167 53.031 23.0167 -5.78283 -19.2189 53.031 -19.2189 2.17554 GPRESSAVG: 37500 43.3075 21.6186 51.6962 23.2798 -6.33475 -20.5796 54.7407 -18.5208 1.68153 TIMING: 37500 CPU: 321.943, 0.00855944/step Wall: 321.943, 0.00855945/step, 0.148601 hours remaining, 3730.285156 MB of memory in use. ENERGY: 37500 1859.3732 10315.7894 6882.8877 94.7444 -68011.4454 -401.5777 0.0000 0.0000 21783.8666 -27476.3619 307.8864 -49260.2285 -27336.7668 309.3227 167.1542 171.0450 310125.7614 12.5746 12.8847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 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 38000 TO 310 KELVIN. PRESSURE: 38000 -315.008 119.55 -135.687 119.55 238.053 100.691 -135.687 100.691 4.20267 GPRESSURE: 38000 -468.191 -38.7541 -69.6041 170.201 362.484 -157.725 -45.9747 183.826 7.6083 PRESSAVG: 38000 -45.2024 3.81363 69.4045 3.81363 41.5946 -39.012 69.4045 -39.012 5.75823 GPRESSAVG: 38000 -44.8238 4.46122 69.7188 3.82262 38.8327 -36.6338 69.5412 -38.8601 5.90203 TIMING: 38000 CPU: 326.206, 0.00852684/step Wall: 326.206, 0.00852684/step, 0.146851 hours remaining, 3730.285156 MB of memory in use. ENERGY: 38000 1883.4289 10230.6228 6893.4878 83.5785 -67926.2351 -527.2508 0.0000 0.0000 21738.8710 -27623.4969 307.2504 -49362.3679 -27469.0368 308.2714 -24.2508 -32.6994 311647.9000 0.7168 -0.0297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 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 REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -26.0559 -276.506 339.578 -276.506 -895.147 -89.061 339.578 -89.061 -157.566 GPRESSURE: 38500 -106.638 -125.262 292.694 -334.083 -707.993 12.5479 277.156 32.8964 -166.081 PRESSAVG: 38500 1.08761 -45.1715 42.0049 -45.1715 -27.6024 -15.6521 42.0049 -15.6521 0.83025 GPRESSAVG: 38500 2.37401 -44.343 45.0717 -44.2006 -27.7952 -16.3977 43.2755 -14.6787 0.182792 TIMING: 38500 CPU: 330.446, 0.0084793/step Wall: 330.446, 0.0084793/step, 0.144855 hours remaining, 3730.285156 MB of memory in use. ENERGY: 38500 1854.0220 10311.3560 6876.7079 80.5892 -67882.1696 -484.9086 0.0000 0.0000 21960.9732 -27283.4301 310.3895 -49244.4032 -27098.2413 309.0898 -359.5895 -326.9042 311453.8800 -8.5615 -8.4128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 332.172 LDB: ============== END OF LOAD BALANCING =============== 332.172 LDB: =============== DONE WITH MIGRATION ================ 332.173 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 332.512 LDB: Largest compute 3100 load 0.037241 is 12.5% of average load 0.298888 LDB: Average compute 0.010209 is 3.4% of average load 0.298888 LDB: TIME 332.514 LOAD: AVG 0.298888 MAX 0.329345 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 332.517 LOAD: AVG 0.298888 MAX 0.329345 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 332.52 LOAD: AVG 0.298888 MAX 0.315272 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 332.523 LDB: =============== DONE WITH MIGRATION ================ 332.525 Info: useSync: 1 useProxySync: 0 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 39000 TO 310 KELVIN. PRESSURE: 39000 -201.913 -106.88 -13.2961 -106.88 252.805 -563.84 -13.2961 -563.84 -534.935 GPRESSURE: 39000 -308.653 -58.3056 -109.284 -80.4845 259.306 -509.735 -190.484 -480.374 -381.37 PRESSAVG: 39000 -2.28602 -13.6147 -24.1373 -13.6147 54.8446 41.5632 -24.1373 41.5632 -4.15029 GPRESSAVG: 39000 -0.280606 -13.557 -24.5555 -13.8548 52.8433 40.0721 -25.492 42.4771 -4.43728 TIMING: 39000 CPU: 334.727, 0.00856295/step Wall: 334.727, 0.00856295/step, 0.145094 hours remaining, 3730.285156 MB of memory in use. ENERGY: 39000 1877.2841 10470.4346 6830.6979 89.0012 -67446.1636 -732.5669 0.0000 0.0000 22033.4175 -26877.8952 311.4134 -48911.3127 -26554.2076 310.2438 -161.3477 -143.5725 310846.2981 16.1361 16.0418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 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 39500 TO 310 KELVIN. PRESSURE: 39500 1102.71 -353.972 -150.192 -353.972 366.529 -235.669 -150.192 -235.669 115.198 GPRESSURE: 39500 1058.1 -396.788 15.4061 -149.78 370.525 -93.0549 -104.64 -255.891 202.272 PRESSAVG: 39500 89.904 -14.269 -22.4278 -14.269 99.0313 23.0723 -22.4278 23.0723 -9.34049 GPRESSAVG: 39500 88.9794 -15.4267 -21.2907 -13.0037 98.855 22.0248 -21.026 23.171 -9.69652 TIMING: 39500 CPU: 339.035, 0.00861547/step Wall: 339.035, 0.00861547/step, 0.144788 hours remaining, 3730.285156 MB of memory in use. ENERGY: 39500 1887.5848 10391.1245 6890.5677 79.3019 -67638.2041 -631.5293 0.0000 0.0000 21641.5225 -27379.6320 305.8745 -49021.1545 -27384.9714 310.7177 528.1451 543.6338 310380.6942 59.8649 59.3793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 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 REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 186.06 167.376 -60.8811 167.376 466.594 94.624 -60.8811 94.624 220.736 GPRESSURE: 40000 255.016 252.925 75.1869 95.9433 441.515 79.7475 -33.6443 116.446 287.833 PRESSAVG: 40000 49.1287 -14.406 -11.4646 -14.406 61.8577 48.596 -11.4646 48.596 3.04464 GPRESSAVG: 40000 48.3297 -14.9647 -14.7209 -13.0579 62.7808 49.3437 -10.6829 49.1196 2.59746 TIMING: 40000 CPU: 343.307, 0.00854399/step Wall: 343.307, 0.00854399/step, 0.1424 hours remaining, 3730.285156 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 1831.5721 10456.7705 6863.4111 83.6537 -67850.1875 -308.6372 0.0000 0.0000 21972.2375 -26951.1799 310.5487 -48923.4174 -26729.5978 310.0520 291.1298 328.1215 312042.7894 38.0103 37.9027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 345.897 LDB: ============== END OF LOAD BALANCING =============== 345.897 LDB: =============== DONE WITH MIGRATION ================ 345.898 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 346.244 LDB: Largest compute 1180 load 0.038624 is 13.0% of average load 0.297984 LDB: Average compute 0.010173 is 3.4% of average load 0.297984 LDB: TIME 346.247 LOAD: AVG 0.297984 MAX 0.331694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 346.249 LOAD: AVG 0.297984 MAX 0.331694 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 346.252 LOAD: AVG 0.297984 MAX 0.314325 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 346.254 LDB: =============== DONE WITH MIGRATION ================ 346.257 Info: useSync: 1 useProxySync: 0 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 40500 TO 310 KELVIN. PRESSURE: 40500 -78.4133 -62.0393 403.561 -62.0393 -412.973 48.3821 403.561 48.3821 327.676 GPRESSURE: 40500 -126.865 -247.969 260.467 -170.16 -436.49 102.845 382.352 -217.963 350.098 PRESSAVG: 40500 -30.7854 23.9225 12.2021 23.9225 42.0714 15.1729 12.2021 15.1729 13.5644 GPRESSAVG: 40500 -30.1793 22.3727 10.4554 23.1575 43.4303 13.6697 10.6902 13.2824 12.1146 TIMING: 40500 CPU: 347.618, 0.00862297/step Wall: 347.618, 0.00862297/step, 0.142519 hours remaining, 3730.285156 MB of memory in use. ENERGY: 40500 1882.8406 10454.6841 6915.5529 82.1798 -67972.7579 -518.9176 0.0000 0.0000 21737.1211 -27419.2971 307.2257 -49156.4182 -27404.8749 310.4769 -54.5702 -71.0854 311364.6653 8.2834 8.4552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 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 41000 TO 310 KELVIN. PRESSURE: 41000 -2.48308 -124.728 -253.075 -124.728 -118.401 52.6571 -253.075 52.6571 -151.707 GPRESSURE: 41000 -12.8988 -16.1811 -196.546 -36.5666 -38.9769 10.4482 -37.7635 -50.1327 -158.544 PRESSAVG: 41000 4.85095 52.4526 49.7488 52.4526 48.3876 -22.8647 49.7488 -22.8647 3.40419 GPRESSAVG: 41000 3.70836 53.8027 49.9965 54.1726 48.0965 -22.4536 47.379 -23.6601 3.46242 TIMING: 41000 CPU: 351.877, 0.00851752/step Wall: 351.877, 0.00851752/step, 0.139593 hours remaining, 3730.285156 MB of memory in use. ENERGY: 41000 1876.4877 10399.8956 6883.8987 84.1566 -67985.8762 -472.2760 0.0000 0.0000 21984.4075 -27229.3061 310.7208 -49213.7136 -27052.3907 309.3288 -90.8638 -70.1399 311466.4592 18.8809 18.4224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -90.6928 266.168 -200.004 266.168 68.2478 -500.602 -200.004 -500.602 210.698 GPRESSURE: 41500 -11.6166 227.834 -285.779 370.224 223.883 -417.45 51.3471 -327.197 69.4393 PRESSAVG: 41500 14.2639 25.3919 -11.4476 25.3919 67.5138 -49.9226 -11.4476 -49.9226 2.17422 GPRESSAVG: 41500 15.2612 27.3723 -11.0678 25.5082 66.2663 -49.5827 -9.17787 -50.1482 2.8535 TIMING: 41500 CPU: 356.112, 0.00847075/step Wall: 356.112, 0.00847075/step, 0.13765 hours remaining, 3730.285156 MB of memory in use. ENERGY: 41500 1848.4955 10363.5476 6934.2928 89.0190 -68000.5718 -431.6385 0.0000 0.0000 22035.3309 -27161.5244 311.4405 -49196.8553 -26884.0829 309.6663 62.7510 93.9019 310477.3758 27.9840 28.1270 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 ============== 359.555 LDB: ============== END OF LOAD BALANCING =============== 359.556 LDB: =============== DONE WITH MIGRATION ================ 359.557 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 359.898 LDB: Largest compute 3204 load 0.042134 is 14.1% of average load 0.298345 LDB: Average compute 0.010199 is 3.4% of average load 0.298345 LDB: TIME 359.901 LOAD: AVG 0.298345 MAX 0.323743 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 359.903 LOAD: AVG 0.298345 MAX 0.323743 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 359.907 LOAD: AVG 0.298345 MAX 0.314694 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 359.909 LDB: =============== DONE WITH MIGRATION ================ 359.912 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 -491.674 171.776 -161.627 171.776 -117.564 292.203 -161.627 292.203 2.72117 GPRESSURE: 42000 -377.977 204.605 -263.814 217.931 -115.845 240.966 -73.6663 284.756 -118.452 PRESSAVG: 42000 -123.111 84.654 0.764762 84.654 124.304 -6.64685 0.764762 -6.64685 10.7941 GPRESSAVG: 42000 -123.682 86.6848 0.481703 83.0567 125.352 -7.00252 0.847868 -7.05318 9.81916 TIMING: 42000 CPU: 360.427, 0.00862975/step Wall: 360.427, 0.00862975/step, 0.139035 hours remaining, 3730.285156 MB of memory in use. ENERGY: 42000 1893.6188 10304.3592 6917.2310 71.5112 -67672.1283 -666.6767 0.0000 0.0000 21874.4717 -27277.6131 309.1670 -49152.0848 -27180.9870 310.8719 -202.1722 -204.0914 312032.5147 3.9955 3.8297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 158.519 -402.683 201.902 -402.683 299.465 -96.207 201.902 -96.207 -225.539 GPRESSURE: 42500 365.18 -184.199 201.384 -347.724 338.749 -235.11 139.807 -9.57545 -421.407 PRESSAVG: 42500 -80.3873 50.9129 34.6036 50.9129 63.6169 9.91418 34.6036 9.91418 -5.90257 GPRESSAVG: 42500 -78.8819 53.319 35.4508 49.5314 64.1812 9.25442 36.315 10.6217 -5.59363 TIMING: 42500 CPU: 364.725, 0.00859454/step Wall: 364.725, 0.00859454/step, 0.137274 hours remaining, 3730.285156 MB of memory in use. ENERGY: 42500 1867.7407 10331.2382 6807.4679 91.0888 -67446.4049 -729.7355 0.0000 0.0000 21862.9172 -27215.6877 309.0036 -49078.6049 -27090.4947 310.0037 77.4818 94.1737 312124.6888 -7.5576 -6.7648 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 -45.4772 28.9139 -240.476 28.9139 -449.883 -64.9512 -240.476 -64.9512 -692.494 GPRESSURE: 43000 -11.7877 -104.885 -332.34 15.9194 -369.502 -72.611 -139.191 -169.853 -773.593 PRESSAVG: 43000 -134.45 22.7284 14.4429 22.7284 29.6531 58.6929 14.4429 58.6929 -1.25698 GPRESSAVG: 43000 -135.934 24.4437 12.546 22.253 29.9243 59.1297 15.0375 59.0382 -1.25642 TIMING: 43000 CPU: 369.123, 0.00879698/step Wall: 369.123, 0.00879698/step, 0.139286 hours remaining, 3730.285156 MB of memory in use. ENERGY: 43000 1894.2502 10404.9738 6885.2148 77.3347 -67706.3277 -549.5500 0.0000 0.0000 21825.6025 -27168.5017 308.4763 -48994.1042 -27031.9168 310.0195 -395.9514 -384.9607 311969.6309 -35.3514 -35.7554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 373.41 LDB: ============== END OF LOAD BALANCING =============== 373.41 LDB: =============== DONE WITH MIGRATION ================ 373.411 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 373.76 LDB: Largest compute 1180 load 0.038418 is 12.9% of average load 0.297509 LDB: Average compute 0.010209 is 3.4% of average load 0.297509 LDB: TIME 373.762 LOAD: AVG 0.297509 MAX 0.33742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 373.765 LOAD: AVG 0.297509 MAX 0.33742 PROXIES: TOTAL 1118 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 373.769 LOAD: AVG 0.297509 MAX 0.313554 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 373.772 LDB: =============== DONE WITH MIGRATION ================ 373.774 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 465.687 -250.405 99.8411 -250.405 223.367 230.6 99.8411 230.6 -646.49 GPRESSURE: 43500 354.82 -228.015 75.6473 -121.826 129.321 -6.70311 348.597 326.97 -428.714 PRESSAVG: 43500 -114.978 -4.01196 36.6866 -4.01196 -3.77684 3.31642 36.6866 3.31642 1.28287 GPRESSAVG: 43500 -114.535 -4.18371 37.0787 -2.02018 -3.75329 3.91871 37.575 2.79428 1.78385 TIMING: 43500 CPU: 373.414, 0.00858239/step Wall: 373.414, 0.00858239/step, 0.134696 hours remaining, 3730.285156 MB of memory in use. ENERGY: 43500 1818.8702 10335.7261 6821.9167 86.1871 -67700.5721 -613.7057 0.0000 0.0000 21820.9564 -27430.6213 308.4106 -49251.5777 -27296.7320 309.3328 14.1881 18.4758 311606.4234 -39.1572 -38.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 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 44000 TO 310 KELVIN. PRESSURE: 44000 -278.819 -177.891 -200.277 -177.891 335.717 -20.0524 -200.277 -20.0524 893.234 GPRESSURE: 44000 -169.68 -171.289 -136.681 -163.093 270.039 146.679 -265.433 -68.382 845.447 PRESSAVG: 44000 -120.567 45.8913 -34.2883 45.8913 60.8745 -52.4717 -34.2883 -52.4717 14.3777 GPRESSAVG: 44000 -121.45 48.0799 -34.626 42.776 62.2509 -55.3694 -32.8309 -50.7664 13.4862 TIMING: 44000 CPU: 377.735, 0.00864236/step Wall: 377.735, 0.00864236/step, 0.134437 hours remaining, 3730.285156 MB of memory in use. ENERGY: 44000 1837.6037 10340.1170 6868.7695 85.3462 -67672.6455 -598.3153 0.0000 0.0000 22008.6870 -27130.4374 311.0639 -49139.1244 -27024.2107 309.3486 316.7108 315.2686 310722.8269 -15.1050 -15.2378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 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 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 -401.904 -130.912 -163.989 -130.912 -503.666 12.573 -163.989 12.573 -901.536 GPRESSURE: 44500 -406.375 -51.8769 -192.994 -158.296 -509.049 139.544 -33.1786 214.499 -906.704 PRESSAVG: 44500 -155.785 -21.9441 -10.0007 -21.9441 -29.7452 -41.1091 -10.0007 -41.1091 -3.22885 GPRESSAVG: 44500 -155.274 -21.76 -9.27918 -21.4714 -29.3669 -40.4945 -9.3191 -40.7429 -3.02003 TIMING: 44500 CPU: 382.021, 0.00857169/step Wall: 382.021, 0.00857169/step, 0.132147 hours remaining, 3730.285156 MB of memory in use. ENERGY: 44500 1913.9660 10271.4070 6829.2750 81.4646 -67398.5760 -839.7098 0.0000 0.0000 21912.3583 -27229.8149 309.7024 -49142.1731 -27077.3111 309.9409 -602.3685 -607.3760 311319.3068 -62.9198 -62.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 387.176 LDB: ============== END OF LOAD BALANCING =============== 387.176 LDB: =============== DONE WITH MIGRATION ================ 387.177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 387.516 LDB: Largest compute 1774 load 0.039700 is 13.3% of average load 0.298047 LDB: Average compute 0.010207 is 3.4% of average load 0.298047 LDB: TIME 387.518 LOAD: AVG 0.298047 MAX 0.324481 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 387.521 LOAD: AVG 0.298047 MAX 0.324481 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 387.526 LOAD: AVG 0.298047 MAX 0.314365 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 387.528 LDB: =============== DONE WITH MIGRATION ================ 387.53 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 -361.249 -355.261 502.743 -355.261 -78.82 232.945 502.743 232.945 35.0207 GPRESSURE: 45000 -253.424 -202.098 465.058 -62.9234 -223.19 238.405 579.446 131.658 169.919 PRESSAVG: 45000 -63.3308 13.8244 10.0379 13.8244 -6.86535 -34.2229 10.0379 -34.2229 -8.35399 GPRESSAVG: 45000 -63.0163 14.1172 11.0881 15.6778 -7.51173 -33.2353 10.2637 -35.7869 -7.98976 TIMING: 45000 CPU: 386.365, 0.00868807/step Wall: 386.365, 0.00868807/step, 0.132734 hours remaining, 3730.285156 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 1830.6124 10205.0498 6794.6922 86.2119 -67639.7048 -584.7524 0.0000 0.0000 21950.4961 -27357.3947 310.2415 -49307.8908 -27240.8258 309.6411 -135.0161 -102.2316 311438.7528 -26.1834 -26.1726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -235.477 -183.398 177.063 -183.398 -124.589 -378.913 177.063 -378.913 -1299.14 GPRESSURE: 45500 -195.162 -363.458 272.201 -144.595 -30.3934 -272.885 244.723 -290.075 -1311.43 PRESSAVG: 45500 -105.353 -0.956044 -9.69157 -0.956044 -37.1307 4.55173 -9.69157 4.55173 -11.9458 GPRESSAVG: 45500 -105.459 -2.52709 -10.9789 -2.02248 -36.8519 5.07098 -9.29906 4.47048 -10.4496 TIMING: 45500 CPU: 390.661, 0.00859114/step Wall: 390.661, 0.00859114/step, 0.13006 hours remaining, 3730.285156 MB of memory in use. ENERGY: 45500 1905.5802 10282.1804 6821.5397 86.8126 -67617.3139 -754.5345 0.0000 0.0000 21885.5429 -27390.1926 309.3234 -49275.7355 -27211.2927 309.4518 -553.0683 -512.3281 311245.4058 -51.4764 -50.9203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 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 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 206.412 -99.5323 262.5 -99.5323 98.1478 5.57179 262.5 5.57179 603.943 GPRESSURE: 46000 107.502 -205.259 220.713 -52.0208 246.138 102.973 405.733 108.505 643.988 PRESSAVG: 46000 -169.093 -7.42698 -3.70369 -7.42698 -68.6437 -44.4442 -3.70369 -44.4442 -5.68454 GPRESSAVG: 46000 -167.667 -7.92252 -5.19973 -7.1886 -68.6231 -44.6317 -3.42963 -42.7638 -6.26117 TIMING: 46000 CPU: 394.968, 0.00861422/step Wall: 394.968, 0.00861422/step, 0.129213 hours remaining, 3730.285156 MB of memory in use. ENERGY: 46000 1861.1846 10375.6767 6810.3193 99.5619 -67999.5965 -454.2590 0.0000 0.0000 21972.6601 -27334.4530 310.5547 -49307.1131 -27163.5912 308.7942 302.8341 332.5427 311111.3992 -81.1404 -80.8503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 279.843 130.868 407.318 130.868 -171.448 298.886 407.318 298.886 412.423 GPRESSURE: 46500 248.301 -60.9927 382.91 224.901 -166.028 119.653 310.752 348.863 483.257 PRESSAVG: 46500 -141.605 18.3862 -12.6584 18.3862 -135.993 -42.1405 -12.6584 -42.1405 -18.4595 GPRESSAVG: 46500 -139.792 18.5503 -11.4286 17.3342 -138.855 -40.1274 -12.469 -42.0452 -19.0058 TIMING: 46500 CPU: 399.251, 0.00856514/step Wall: 399.251, 0.00856514/step, 0.127287 hours remaining, 3730.285156 MB of memory in use. ENERGY: 46500 1858.5573 10338.6622 6777.6597 90.1148 -67837.8261 -577.9161 0.0000 0.0000 22104.1461 -27246.6021 312.4131 -49350.7482 -27022.4421 309.4693 173.6062 188.5101 310948.0110 -98.6860 -99.2176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 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 LDB: ============= START OF LOAD BALANCING ============== 400.992 LDB: ============== END OF LOAD BALANCING =============== 400.992 LDB: =============== DONE WITH MIGRATION ================ 400.993 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.337 LDB: Largest compute 89 load 0.040977 is 13.8% of average load 0.297487 LDB: Average compute 0.010196 is 3.4% of average load 0.297487 LDB: TIME 401.34 LOAD: AVG 0.297487 MAX 0.326487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 401.342 LOAD: AVG 0.297487 MAX 0.326487 PROXIES: TOTAL 1117 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 401.346 LOAD: AVG 0.297487 MAX 0.313737 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 401.349 LDB: =============== DONE WITH MIGRATION ================ 401.351 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 195.256 173.459 38.9604 173.459 553.846 34.015 38.9604 34.015 566.729 GPRESSURE: 47000 206.181 250.918 -76.1315 312.969 543.726 83.3727 57.6168 -154.216 584.226 PRESSAVG: 47000 -69.6323 69.5415 -14.0475 69.5415 -31.7042 14.1679 -14.0475 14.1679 10.3631 GPRESSAVG: 47000 -68.807 67.5081 -14.2385 70.2056 -29.6521 15.0245 -13.7921 12.8594 9.32642 TIMING: 47000 CPU: 403.591, 0.00868075/step Wall: 403.591, 0.00868075/step, 0.1278 hours remaining, 3730.285156 MB of memory in use. ENERGY: 47000 1907.0276 10276.0324 6875.7512 85.5064 -67631.2943 -656.0645 0.0000 0.0000 22012.9893 -27130.0518 311.1247 -49143.0412 -26983.4335 310.9221 438.6104 444.7108 310423.2093 -30.3245 -29.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 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 REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 95.4298 -361.305 -383.476 -361.305 -191.034 277.349 -383.476 277.349 -684.661 GPRESSURE: 47500 124.369 -437.873 -424.436 -401.043 -297.894 279.15 -153.536 168.633 -534.724 PRESSAVG: 47500 -84.0399 27.9455 1.40602 27.9455 -28.1399 2.78301 1.40602 2.78301 14.0126 GPRESSAVG: 47500 -83.8822 27.322 1.09009 29.0655 -29.2741 1.98717 2.82092 1.59568 13.8962 TIMING: 47500 CPU: 407.874, 0.00856622/step Wall: 407.874, 0.00856622/step, 0.124924 hours remaining, 3730.285156 MB of memory in use. ENERGY: 47500 1901.0517 10196.0496 6841.8910 88.1362 -67772.1728 -525.4593 0.0000 0.0000 21962.1803 -27308.3233 310.4066 -49270.5036 -27110.5711 309.5357 -260.0886 -236.0831 311254.4935 -32.7224 -33.0867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 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 417.192 -177.767 23.8486 -177.767 131.291 313.002 23.8486 313.002 205.802 GPRESSURE: 48000 229.484 -136.067 92.8334 -0.143919 390.07 151.375 74.1365 144.573 232.98 PRESSAVG: 48000 -24.1296 70.3883 101.044 70.3883 53.4037 20.8422 101.044 20.8422 -4.6225 GPRESSAVG: 48000 -24.9374 71.492 102.18 71.8986 53.1268 19.4699 99.8998 23.5006 -3.55235 TIMING: 48000 CPU: 412.166, 0.00858405/step Wall: 412.166, 0.00858405/step, 0.123992 hours remaining, 3730.285156 MB of memory in use. ENERGY: 48000 1895.7990 10175.3918 6824.4742 79.9265 -67775.7143 -661.5028 0.0000 0.0000 22098.2556 -27363.3699 312.3298 -49461.6255 -27132.3456 308.3396 251.4286 284.1782 310996.3763 8.2172 8.2124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 414.752 LDB: ============== END OF LOAD BALANCING =============== 414.752 LDB: =============== DONE WITH MIGRATION ================ 414.753 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.096 LDB: Largest compute 118 load 0.039693 is 13.4% of average load 0.297265 LDB: Average compute 0.010200 is 3.4% of average load 0.297265 LDB: TIME 415.099 LOAD: AVG 0.297265 MAX 0.326767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 415.101 LOAD: AVG 0.297265 MAX 0.326767 PROXIES: TOTAL 1116 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 415.105 LOAD: AVG 0.297265 MAX 0.313089 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 415.108 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 415.11 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 48500 TO 310 KELVIN. PRESSURE: 48500 -5.70097 127.362 28.6789 127.362 -538.234 -198.504 28.6789 -198.504 -524.514 GPRESSURE: 48500 46.1044 186.852 95.5409 30.0872 -391.769 -209.12 275.538 -122.879 -626.019 PRESSAVG: 48500 -119.069 47.8608 93.2866 47.8608 0.393689 -30.3052 93.2866 -30.3052 19.1812 GPRESSAVG: 48500 -118.573 49.3591 93.0538 47.6238 -0.255434 -29.867 92.8765 -30.3106 21.8519 TIMING: 48500 CPU: 416.451, 0.00857057/step Wall: 416.451, 0.00857057/step, 0.122607 hours remaining, 3730.285156 MB of memory in use. ENERGY: 48500 1850.4930 10297.0653 6855.4397 91.9793 -67592.0250 -741.1512 0.0000 0.0000 21863.8014 -27374.3974 309.0161 -49238.1988 -27249.1560 309.3850 -356.1495 -323.8947 311680.7136 -33.1648 -32.3255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 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 49000 TO 310 KELVIN. PRESSURE: 49000 -258.545 508.568 -82.5475 508.568 -258.888 -258.938 -82.5475 -258.938 547.232 GPRESSURE: 49000 -258.265 489.44 78.3092 572.108 -167.649 -270.976 -164.311 -198.176 524.08 PRESSAVG: 49000 -53.2942 -10.4554 123.894 -10.4554 61.1357 -12.2071 123.894 -12.2071 13.3124 GPRESSAVG: 49000 -55.1928 -9.29592 124.916 -11.3644 60.1008 -12.586 122.716 -14.2287 14.8771 TIMING: 49000 CPU: 420.707, 0.00851096/step Wall: 420.707, 0.00851095/step, 0.120572 hours remaining, 3730.285156 MB of memory in use. ENERGY: 49000 1883.5056 10258.8093 6780.2504 83.0656 -67769.4523 -482.9157 0.0000 0.0000 21940.0552 -27306.6818 310.0939 -49246.7370 -27093.0231 309.1266 9.9333 32.7220 311383.4060 7.0513 6.5950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -388.628 -18.0039 350.676 -18.0039 53.55 -27.3301 350.676 -27.3301 609.944 GPRESSURE: 49500 -434.086 -67.8519 273.537 -40.338 241.842 51.9129 129.875 94.8041 555.311 PRESSAVG: 49500 -67.1452 -27.2436 -4.21405 -27.2436 -19.1292 -12.3745 -4.21405 -12.3745 6.25056 GPRESSAVG: 49500 -67.3756 -27.365 -2.69854 -24.9543 -19.4068 -13.6561 -4.63309 -12.2322 5.89914 TIMING: 49500 CPU: 424.957, 0.00849954/step Wall: 424.957, 0.00849955/step, 0.11923 hours remaining, 3730.285156 MB of memory in use. ENERGY: 49500 1843.5411 10303.0781 6818.2841 71.5224 -67629.5458 -733.5057 0.0000 0.0000 21972.8724 -27353.7533 310.5577 -49326.6257 -27109.0785 309.6589 91.6222 121.0224 310878.8359 -26.6746 -26.9611 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 ============== 428.409 LDB: ============== END OF LOAD BALANCING =============== 428.409 LDB: =============== DONE WITH MIGRATION ================ 428.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 428.755 LDB: Largest compute 122 load 0.038440 is 12.9% of average load 0.297515 LDB: Average compute 0.010237 is 3.4% of average load 0.297515 LDB: TIME 428.758 LOAD: AVG 0.297515 MAX 0.324248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 428.76 LOAD: AVG 0.297515 MAX 0.324248 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 428.764 LOAD: AVG 0.297515 MAX 0.313648 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 428.767 LDB: =============== DONE WITH MIGRATION ================ 428.769 Info: useSync: 1 useProxySync: 0 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 50000 TO 310 KELVIN. PRESSURE: 50000 852.551 17.5414 -156.065 17.5414 114.332 -159.708 -156.065 -159.708 551.815 GPRESSURE: 50000 878.76 168.153 -130.244 -26.381 275.778 -29.4953 -329.612 -213.136 521.437 PRESSAVG: 50000 -68.491 29.1343 -17.2202 29.1343 -15.1856 -37.3061 -17.2202 -37.3061 13.9032 GPRESSAVG: 50000 -69.3578 27.5502 -14.9327 28.5587 -14.206 -37.9418 -16.1838 -38.9222 12.4702 TIMING: 50000 CPU: 429.246, 0.00857905/step Wall: 429.246, 0.00857905/step, 0.119153 hours remaining, 3730.285156 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 1775.7211 10139.4726 6904.5820 86.9337 -67794.6569 -531.5246 0.0000 0.0000 22065.9054 -27353.5668 311.8726 -49419.4722 -27007.9011 308.5037 506.2326 558.6584 310432.9172 -23.2578 -23.6979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 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 REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -407.658 -267.03 272.019 -267.03 22.5624 -535.696 272.019 -535.696 410.254 GPRESSURE: 50500 -244.733 -265.827 76.3756 -194.355 -56.6056 -566.245 257.522 -371.525 414.077 PRESSAVG: 50500 83.5581 3.7594 46.7749 3.7594 3.45698 -25.6339 46.7749 -25.6339 5.46023 GPRESSAVG: 50500 82.8887 3.74743 48.0253 3.63245 1.97982 -25.695 47.5499 -25.6772 3.95253 TIMING: 50500 CPU: 433.522, 0.0085518/step Wall: 433.522, 0.0085518/step, 0.117587 hours remaining, 3730.285156 MB of memory in use. ENERGY: 50500 1858.0495 10319.5918 6804.3892 81.1717 -67778.0214 -450.6825 0.0000 0.0000 21947.8105 -27217.6912 310.2035 -49165.5017 -27024.4135 309.4482 8.3862 37.5795 310971.4158 30.8251 29.6070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 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 -436.012 -357.119 203.336 -357.119 -47.855 -200.915 203.336 -200.915 131.825 GPRESSURE: 51000 -420.78 -190.435 62.3685 -287.484 -43.1243 -201.423 310.496 -335.226 168.219 PRESSAVG: 51000 22.2575 20.4963 48.9484 20.4963 38.1699 -23.4645 48.9484 -23.4645 -11.1817 GPRESSAVG: 51000 20.5446 20.0305 50.2955 19.6928 37.1913 -22.7667 47.5946 -23.7923 -10.0277 TIMING: 51000 CPU: 437.8, 0.00855568/step Wall: 437.8, 0.00855568/step, 0.116452 hours remaining, 3730.285156 MB of memory in use. ENERGY: 51000 1814.6301 10321.5745 6850.3011 80.4661 -67557.8794 -632.3926 0.0000 0.0000 22086.3368 -27036.9634 312.1614 -49123.3002 -26711.3358 309.0794 -117.3474 -98.5618 310449.6675 16.4152 15.9027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 442.078 LDB: ============== END OF LOAD BALANCING =============== 442.078 LDB: =============== DONE WITH MIGRATION ================ 442.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 442.419 LDB: Largest compute 1774 load 0.040154 is 13.5% of average load 0.296707 LDB: Average compute 0.010210 is 3.4% of average load 0.296707 LDB: TIME 442.422 LOAD: AVG 0.296707 MAX 0.322207 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 442.425 LOAD: AVG 0.296707 MAX 0.322207 PROXIES: TOTAL 1115 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 442.427 LOAD: AVG 0.296707 MAX 0.312562 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 442.43 LDB: =============== DONE WITH MIGRATION ================ 442.432 Info: useSync: 1 useProxySync: 0 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 51500 TO 310 KELVIN. PRESSURE: 51500 -311.292 -116.189 -548.543 -116.189 291.281 -329.454 -548.543 -329.454 -463.422 GPRESSURE: 51500 -214.121 -191.735 -435.514 -5.49652 380.147 -331.608 -512.732 -285.284 -561.26 PRESSAVG: 51500 53.1666 4.78048 6.84804 4.78048 39.7468 63.1777 6.84804 63.1777 -16.1022 GPRESSAVG: 51500 52.7673 6.33107 9.53087 4.93816 38.145 60.9606 6.32519 62.824 -14.6988 TIMING: 51500 CPU: 442.082, 0.00856448/step Wall: 442.082, 0.00856448/step, 0.115383 hours remaining, 3730.285156 MB of memory in use. ENERGY: 51500 1882.4701 10363.8953 6872.7040 77.2411 -67766.0233 -661.0913 0.0000 0.0000 21818.3614 -27412.4428 308.3739 -49230.8042 -27288.3535 311.1743 -161.1441 -131.7446 311311.9096 25.6037 25.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 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 52000 TO 310 KELVIN. PRESSURE: 52000 120.443 165.088 -188.363 165.088 81.5943 -67.3113 -188.363 -67.3113 640.247 GPRESSURE: 52000 173.397 189.008 -328.497 1.56484 83.4672 -67.0848 -18.6007 -225.457 657.66 PRESSAVG: 52000 56.0912 24.4383 -86.8377 24.4383 -18.6901 -35.3352 -86.8377 -35.3352 -8.23165 GPRESSAVG: 52000 55.7436 24.5921 -87.2151 23.0554 -17.2972 -36.5257 -87.7184 -39.0261 -6.767 TIMING: 52000 CPU: 446.323, 0.00848165/step Wall: 446.323, 0.00848165/step, 0.113089 hours remaining, 3730.285156 MB of memory in use. ENERGY: 52000 1825.6242 10279.0844 6850.6243 81.6393 -67776.2054 -518.2231 0.0000 0.0000 22096.1101 -27161.3462 312.2995 -49257.4563 -26872.9994 309.0736 280.7617 304.8412 310207.9261 9.7231 10.5598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 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 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -539.154 36.5903 350.502 36.5903 -72.8141 -290.286 350.502 -290.286 299.872 GPRESSURE: 52500 -509.481 87.7448 349.874 31.1174 4.0147 -392.783 112.158 -332.914 247.541 PRESSAVG: 52500 9.35264 -2.22687 -33.4701 -2.22687 -90.9708 -10.4544 -33.4701 -10.4544 -23.2279 GPRESSAVG: 52500 7.74989 -3.20972 -34.4963 -1.81234 -91.7685 -11.9101 -35.598 -8.82354 -24.5417 TIMING: 52500 CPU: 450.571, 0.00849667/step Wall: 450.571, 0.00849667/step, 0.112109 hours remaining, 3730.285156 MB of memory in use. ENERGY: 52500 1832.2317 10308.5655 6861.0913 82.1795 -67430.6593 -678.5645 0.0000 0.0000 21828.1166 -27197.0391 308.5118 -49025.1557 -27069.5072 310.3005 -104.0320 -85.9752 312325.1771 -34.9487 -36.1868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 455.656 LDB: ============== END OF LOAD BALANCING =============== 455.656 LDB: =============== DONE WITH MIGRATION ================ 455.657 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 455.994 LDB: Largest compute 2981 load 0.038669 is 13.0% of average load 0.296891 LDB: Average compute 0.010215 is 3.4% of average load 0.296891 LDB: TIME 455.998 LOAD: AVG 0.296891 MAX 0.324964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 456 LOAD: AVG 0.296891 MAX 0.324964 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 456.002 LOAD: AVG 0.296891 MAX 0.312843 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 456.005 LDB: =============== DONE WITH MIGRATION ================ 456.007 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 190.2 -20.8346 -263.236 -20.8346 -204.773 100.612 -263.236 100.612 -137.907 GPRESSURE: 53000 149.733 -166.298 -188.064 -90.2019 -70.4173 96.7147 -185.711 -56.624 -212.175 PRESSAVG: 53000 -43.8941 -30.0316 4.89822 -30.0316 26.205 -58.824 4.89822 -58.824 -15.9024 GPRESSAVG: 53000 -44.6376 -30.8313 5.52902 -30.4742 25.1451 -57.9206 4.77609 -58.3624 -15.4343 TIMING: 53000 CPU: 454.806, 0.00846974/step Wall: 454.806, 0.00846974/step, 0.110577 hours remaining, 3730.285156 MB of memory in use. ENERGY: 53000 1860.9147 10292.3562 6891.7266 77.6466 -67420.0758 -865.5812 0.0000 0.0000 21905.3730 -27257.6400 309.6037 -49163.0130 -27149.8846 310.4091 -50.8266 -44.2866 311423.0429 -11.1972 -11.6423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -651.415 -91.293 196.262 -91.293 -60.6353 -132.957 196.262 -132.957 634.485 GPRESSURE: 53500 -592.55 -181.719 146.999 3.24807 -86.8167 -130.585 149.548 123.088 623.826 PRESSAVG: 53500 -148.534 -44.5959 11.4208 -44.5959 -31.6262 45.2297 11.4208 45.2297 -6.74631 GPRESSAVG: 53500 -148.879 -44.2835 11.218 -43.5493 -31.8603 43.9157 12.175 45.8128 -5.38827 TIMING: 53500 CPU: 459.039, 0.00846525/step Wall: 459.039, 0.00846525/step, 0.109343 hours remaining, 3730.285156 MB of memory in use. ENERGY: 53500 1840.4696 10348.0546 6869.8284 88.0614 -67507.4184 -610.9903 0.0000 0.0000 21676.0193 -27295.9755 306.3621 -48971.9948 -27200.8914 309.1206 -25.8550 -18.5135 312217.1711 -62.3022 -62.0426 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 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 54000 TO 310 KELVIN. PRESSURE: 54000 -214.351 -42.3278 -197.99 -42.3278 -273.206 433.659 -197.99 433.659 53.0236 GPRESSURE: 54000 -189.234 -148.755 -116.36 23.9054 -57.4996 454.16 -162.3 290.156 -66.4084 PRESSAVG: 54000 4.22461 -50.2929 80.4447 -50.2929 -18.4732 -4.61522 80.4447 -4.61522 5.80627 GPRESSAVG: 54000 3.3845 -48.3668 80.4282 -52.5985 -19.3478 -5.91191 81.6176 -5.70819 5.04077 TIMING: 54000 CPU: 463.306, 0.00853537/step Wall: 463.306, 0.00853537/step, 0.109063 hours remaining, 3730.285156 MB of memory in use. ENERGY: 54000 1872.0841 10339.7679 6870.0045 90.4457 -67646.5465 -725.9166 0.0000 0.0000 21968.5048 -27231.6560 310.4960 -49200.1608 -27031.9115 309.2282 -144.8444 -104.3806 310472.6891 -2.8141 -3.6409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 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 REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -80.3052 440.354 -328.053 440.354 -681.364 -84.9773 -328.053 -84.9773 -414.787 GPRESSURE: 54500 -40.5847 368.474 -489.128 433.757 -565.047 -41.3908 -238.008 -3.2625 -471.923 PRESSAVG: 54500 -24.7721 3.59131 26.9287 3.59131 34.1328 45.0487 26.9287 45.0487 -12.2222 GPRESSAVG: 54500 -23.9959 1.85993 27.9352 2.31966 32.6434 44.4548 28.5978 45.0497 -11.6628 TIMING: 54500 CPU: 467.59, 0.0085679/step Wall: 467.59, 0.0085679/step, 0.108289 hours remaining, 3730.285156 MB of memory in use. ENERGY: 54500 1855.0132 10285.4360 6871.4212 96.6859 -67693.4047 -743.0920 0.0000 0.0000 21931.6719 -27396.2685 309.9754 -49327.9405 -27315.7312 308.9718 -392.1521 -359.1852 311536.5587 -0.9538 -1.0051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 469.32 LDB: ============== END OF LOAD BALANCING =============== 469.32 LDB: =============== DONE WITH MIGRATION ================ 469.321 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 469.664 LDB: Largest compute 1920 load 0.038048 is 12.9% of average load 0.295905 LDB: Average compute 0.010191 is 3.4% of average load 0.295905 LDB: TIME 469.666 LOAD: AVG 0.295905 MAX 0.325274 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.29 MB LDB: TIME 469.669 LOAD: AVG 0.295905 MAX 0.325274 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: TIME 469.673 LOAD: AVG 0.295905 MAX 0.312123 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3730.29 MB LDB: ============== END OF LOAD BALANCING =============== 469.676 LDB: =============== DONE WITH MIGRATION ================ 469.678 Info: useSync: 1 useProxySync: 0 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 55000 TO 310 KELVIN. PRESSURE: 55000 134.248 5.75131 324.313 5.75131 -171.174 151.532 324.313 151.532 -187.315 GPRESSURE: 55000 143.969 -279.073 343.68 -68.9307 -6.48584 212.136 174.838 10.3334 -296.222 PRESSAVG: 55000 -129.559 -59.4457 -10.5395 -59.4457 10.9936 24.0846 -10.5395 24.0846 13.6721 GPRESSAVG: 55000 -128.053 -59.2362 -9.29881 -57.9902 12.0939 23.3541 -11.7286 25.8233 14.5583 TIMING: 55000 CPU: 471.859, 0.00853713/step Wall: 471.859, 0.00853714/step, 0.106714 hours remaining, 3730.285156 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 1888.5761 10314.2913 6874.2056 79.5751 -67794.8511 -628.6011 0.0000 0.0000 21983.8355 -27282.9687 310.7127 -49266.8042 -27050.4443 309.1722 -74.7472 -52.9129 309920.3344 -34.9643 -33.8004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -42.144 206.241 83.0851 206.241 327.725 -85.6601 83.0851 -85.6601 -55.1662 GPRESSURE: 55500 24.915 55.3422 225.556 146.575 406.67 26.5723 3.89553 93.4053 -147.051 PRESSAVG: 55500 -125.559 -47.6592 -52.9251 -47.6592 -2.03422 -30.2802 -52.9251 -30.2802 3.93959 GPRESSAVG: 55500 -125.249 -45.6418 -54.4151 -48.1705 -3.32476 -32.0055 -53.6197 -29.6055 3.86972 TIMING: 55500 CPU: 476.114, 0.00850957/step Wall: 476.114, 0.00850957/step, 0.105188 hours remaining, 3736.285156 MB of memory in use. ENERGY: 55500 1886.0981 10323.9853 6944.7438 76.0037 -67610.2879 -653.2078 0.0000 0.0000 21991.4868 -27041.1780 310.8208 -49032.6648 -26907.1398 309.3588 76.8049 94.8443 311650.7418 -41.2177 -41.5679 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 345.081 -108.108 -284.993 -108.108 -217.419 -142.87 -284.993 -142.87 184.327 GPRESSURE: 56000 343.085 -122.71 -319.333 -147.429 -82.4967 -182.865 -158.162 -149.969 101.418 PRESSAVG: 56000 -174.124 30.9034 -27.164 30.9034 22.3566 -28.4072 -27.164 -28.4072 -26.7733 GPRESSAVG: 56000 -173.142 32.5408 -26.9645 30.1666 21.2752 -26.2657 -25.3673 -27.9647 -26.9744 TIMING: 56000 CPU: 480.386, 0.0085447/step Wall: 480.386, 0.0085447/step, 0.104435 hours remaining, 3736.285156 MB of memory in use. ENERGY: 56000 1900.9557 10334.7383 6863.5475 74.1342 -67440.9755 -723.5330 0.0000 0.0000 21839.6372 -27151.4955 308.6746 -48991.1328 -27035.5738 311.2585 103.9963 120.6688 311405.3571 -59.5135 -59.6137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 482.957 LDB: ============== END OF LOAD BALANCING =============== 482.958 LDB: =============== DONE WITH MIGRATION ================ 482.959 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 483.297 LDB: Largest compute 122 load 0.038685 is 13.1% of average load 0.296363 LDB: Average compute 0.010193 is 3.4% of average load 0.296363 LDB: TIME 483.3 LOAD: AVG 0.296363 MAX 0.316436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.29 MB LDB: TIME 483.302 LOAD: AVG 0.296363 MAX 0.316436 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3736.29 MB LDB: TIME 483.305 LOAD: AVG 0.296363 MAX 0.31235 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3736.29 MB LDB: ============== END OF LOAD BALANCING =============== 483.308 LDB: =============== DONE WITH MIGRATION ================ 483.31 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -531.054 182.125 256.627 182.125 -238.622 42.6487 256.627 42.6487 -583.571 GPRESSURE: 56500 -340.858 165.917 292.949 241.627 -224.442 11.0251 201.97 174.022 -675.131 PRESSAVG: 56500 -121.152 17.716 -20.102 17.716 -85.8275 -33.2316 -20.102 -33.2316 -7.4031 GPRESSAVG: 56500 -121.041 17.673 -20.0259 16.8947 -84.8571 -31.3888 -20.9712 -32.9449 -7.07875 TIMING: 56500 CPU: 484.66, 0.00854753/step Wall: 484.66, 0.00854753/step, 0.103283 hours remaining, 3736.285156 MB of memory in use. ENERGY: 56500 1957.5482 10446.4535 6863.6184 88.6233 -67577.6536 -703.2261 0.0000 0.0000 22055.1316 -26869.5048 311.7203 -48924.6364 -26551.6990 308.8509 -451.0824 -413.4771 312149.4159 -71.4609 -70.9922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 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 -486.568 2.35473 -110.118 2.35473 102.851 -242.803 -110.118 -242.803 -395.091 GPRESSURE: 57000 -242.832 248.138 -47.8192 278.615 -89.2248 -267.469 -126.271 -213.814 -405.162 PRESSAVG: 57000 -113.551 76.4155 4.51746 76.4155 -61.7455 33.3795 4.51746 33.3795 14.6988 GPRESSAVG: 57000 -111.98 75.0305 4.58504 78.5331 -63.0543 33.16 4.29012 34.9394 14.1791 TIMING: 57000 CPU: 488.93, 0.00854075/step Wall: 488.93, 0.00854075/step, 0.102015 hours remaining, 3736.285156 MB of memory in use. ENERGY: 57000 1898.3820 10330.2538 6945.3116 81.1558 -67591.1803 -683.5447 0.0000 0.0000 21937.5388 -27082.0832 310.0583 -49019.6219 -26888.1306 310.2942 -259.6026 -245.7395 313344.9299 -53.5326 -53.6185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 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 REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 -84.1387 -86.2445 -63.4036 -86.2445 -295.554 114.491 -63.4036 114.491 43.8728 GPRESSURE: 57500 -108.487 4.77878 -97.9088 -129.884 -142.947 154.655 60.8412 247.618 -30.2634 PRESSAVG: 57500 -100.98 7.77525 3.25355 7.77525 -15.7626 -12.8064 3.25355 -12.8064 -3.45498 GPRESSAVG: 57500 -100.625 6.2525 2.4132 3.81324 -13.4046 -13.6568 3.90219 -13.9333 -4.42667 TIMING: 57500 CPU: 493.155, 0.00844954/step Wall: 493.155, 0.00844954/step, 0.0997515 hours remaining, 3742.285156 MB of memory in use. ENERGY: 57500 1928.1947 10459.7291 6870.7083 85.2079 -67408.1653 -682.0057 0.0000 0.0000 22024.4780 -26721.8530 311.2871 -48746.3311 -26544.3613 310.8791 -111.9399 -93.8991 311362.3587 -40.0659 -39.4854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 496.607 LDB: ============== END OF LOAD BALANCING =============== 496.607 LDB: =============== DONE WITH MIGRATION ================ 496.608 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 496.951 LDB: Largest compute 2992 load 0.037323 is 12.6% of average load 0.295934 LDB: Average compute 0.010196 is 3.4% of average load 0.295934 LDB: TIME 496.953 LOAD: AVG 0.295934 MAX 0.33313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 496.956 LOAD: AVG 0.295934 MAX 0.33313 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 496.961 LOAD: AVG 0.295934 MAX 0.312158 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 496.963 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 496.966 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 9.89826 153.93 1.21199 153.93 -37.0099 -55.9163 1.21199 -55.9163 958.386 GPRESSURE: 58000 -58.5882 133.284 126.566 54.15 115.108 -71.9453 -56.063 -105.163 862.259 PRESSAVG: 58000 -86.7837 45.5264 -10.5163 45.5264 -5.62751 61.2815 -10.5163 61.2815 -2.87456 GPRESSAVG: 58000 -87.891 47.4581 -8.45464 43.8005 -6.05802 61.3333 -9.09007 60.142 -2.13919 TIMING: 58000 CPU: 497.438, 0.00856661/step Wall: 497.438, 0.00856661/step, 0.0999437 hours remaining, 3742.285156 MB of memory in use. ENERGY: 58000 1847.3241 10311.3820 6841.7691 98.1653 -67501.4944 -558.3334 0.0000 0.0000 21826.8937 -27134.2936 308.4945 -48961.1872 -27022.1989 311.1008 310.4246 306.2596 311935.3719 -31.7619 -32.0294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -325.514 -135.248 -475.094 -135.248 273.115 -137.631 -475.094 -137.631 168.875 GPRESSURE: 58500 -272.845 -249.9 -504.817 -22.9265 235.089 -79.3456 -384.367 106.336 210.491 PRESSAVG: 58500 -142.436 24.1226 -42.5546 24.1226 21.766 20.1009 -42.5546 20.1009 -7.74651 GPRESSAVG: 58500 -143.13 25.3421 -43.6191 21.1958 21.7325 17.8082 -43.859 20.0041 -6.74467 TIMING: 58500 CPU: 501.684, 0.00849073/step Wall: 501.684, 0.00849073/step, 0.0978793 hours remaining, 3742.285156 MB of memory in use. ENERGY: 58500 1814.9973 10154.0066 6914.3664 100.1685 -67460.4844 -650.0229 0.0000 0.0000 21975.0333 -27151.9352 310.5883 -49126.9685 -26999.3122 310.0331 38.8252 57.5780 312339.0393 -42.8054 -42.7141 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 -216.036 478.057 91.2855 478.057 58.8821 -28.1545 91.2855 -28.1545 183.285 GPRESSURE: 59000 -147.532 273.386 174.36 378.406 -74.4675 111.439 -27.4801 -133.133 321.723 PRESSAVG: 59000 -117.784 -21.7174 -31.7043 -21.7174 -49.8523 -3.9833 -31.7043 -3.9833 -1.91499 GPRESSAVG: 59000 -119.594 -20.8425 -32.908 -24.5844 -50.1066 -3.23717 -33.9012 -3.39696 -1.77038 TIMING: 59000 CPU: 506.073, 0.00877801/step Wall: 506.073, 0.00877801/step, 0.0999718 hours remaining, 3742.285156 MB of memory in use. ENERGY: 59000 1871.5649 10463.9242 6933.5620 79.6001 -67528.7983 -767.0221 0.0000 0.0000 21923.9223 -27023.2468 309.8659 -48947.1692 -26935.5530 311.5538 8.7104 33.2411 310052.0536 -56.5172 -57.1569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 510.371 LDB: ============== END OF LOAD BALANCING =============== 510.371 LDB: =============== DONE WITH MIGRATION ================ 510.372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 510.714 LDB: Largest compute 94 load 0.037165 is 12.5% of average load 0.297884 LDB: Average compute 0.010245 is 3.4% of average load 0.297884 LDB: TIME 510.717 LOAD: AVG 0.297884 MAX 0.325869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 510.72 LOAD: AVG 0.297884 MAX 0.325869 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 510.722 LOAD: AVG 0.297884 MAX 0.314219 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 510.725 LDB: =============== DONE WITH MIGRATION ================ 510.727 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 357.771 -253.383 -251.504 -253.383 -521.737 51.453 -251.504 51.453 -115.209 GPRESSURE: 59500 68.1058 14.4894 -127.317 -245.561 -294.963 141.069 -15.181 154.295 -26.0297 PRESSAVG: 59500 -127.17 20.3839 22.6804 20.3839 -5.97152 -0.154532 22.6804 -0.154532 -14.0297 GPRESSAVG: 59500 -127.287 23.0244 23.2342 19.1731 -4.30511 1.77102 22.7757 -0.947466 -14.9713 TIMING: 59500 CPU: 510.369, 0.00859333/step Wall: 510.369, 0.00859333/step, 0.0966749 hours remaining, 3742.285156 MB of memory in use. ENERGY: 59500 1893.1736 10341.9428 6908.1046 76.4345 -67582.0144 -799.5372 0.0000 0.0000 21982.2150 -27179.6811 310.6898 -49161.8962 -26997.3472 310.3862 -93.0582 -84.2955 309798.4993 -49.0570 -48.8543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 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 -394.941 89.5868 66.3678 89.5868 -246.038 219.616 66.3678 219.616 -14.1005 GPRESSURE: 60000 -228.347 73.7741 34.6814 -36.1437 -262.551 132.41 48.4519 20.7191 -52.3616 PRESSAVG: 60000 -102.543 41.8527 1.04268 41.8527 -36.8989 67.9361 1.04268 67.9361 -3.43863 GPRESSAVG: 60000 -103.04 41.6128 2.23364 42.798 -36.2902 68.3375 0.21078 66.9848 -2.98566 TIMING: 60000 CPU: 514.638, 0.00853825/step Wall: 514.638, 0.00853825/step, 0.0948694 hours remaining, 3742.285156 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 1930.3068 10228.0822 6886.4961 83.3729 -67808.3348 -629.6701 0.0000 0.0000 21901.5541 -27408.1928 309.5497 -49309.7469 -27246.5527 309.7696 -218.3600 -181.0865 310877.4179 -47.6268 -47.4385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 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 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 654.336 -549.913 -7.13415 -549.913 -87.4206 245.045 -7.13415 245.045 339.897 GPRESSURE: 60500 681.337 -469.925 149.136 -297.135 -83.0379 201.837 -272.58 276.952 299.18 PRESSAVG: 60500 -77.1326 59.0909 -64.4675 59.0909 -2.11868 33.0668 -64.4675 33.0668 9.67419 GPRESSAVG: 60500 -77.3401 57.9056 -64.9891 60.9274 -1.9573 31.6212 -64.5184 32.3865 9.82528 TIMING: 60500 CPU: 518.894, 0.0085114/step Wall: 518.894, 0.0085114/step, 0.0933889 hours remaining, 3742.285156 MB of memory in use. ENERGY: 60500 1837.7878 10217.4300 6864.3453 73.7753 -67560.0725 -575.1794 0.0000 0.0000 21811.8724 -27330.0412 308.2822 -49141.9136 -27245.6126 308.9213 302.2707 299.1597 310072.0620 -23.1924 -23.1574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 524.069 LDB: ============== END OF LOAD BALANCING =============== 524.069 LDB: =============== DONE WITH MIGRATION ================ 524.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 524.413 LDB: Largest compute 122 load 0.040899 is 13.7% of average load 0.298007 LDB: Average compute 0.010229 is 3.4% of average load 0.298007 LDB: TIME 524.416 LOAD: AVG 0.298007 MAX 0.32538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 524.418 LOAD: AVG 0.298007 MAX 0.32538 PROXIES: TOTAL 1113 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 524.421 LOAD: AVG 0.298007 MAX 0.314318 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 524.424 LDB: =============== DONE WITH MIGRATION ================ 524.426 Info: useSync: 1 useProxySync: 0 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 61000 TO 310 KELVIN. PRESSURE: 61000 466.235 372.022 -330.936 372.022 238.329 147.112 -330.936 147.112 -50.6159 GPRESSURE: 61000 417.358 492.283 -188.128 538.376 366.404 32.1804 -222.899 258.527 -70.5892 PRESSAVG: 61000 -116.816 31.0443 18.4778 31.0443 10.6305 -11.0935 18.4778 -11.0935 18.1945 GPRESSAVG: 61000 -116.773 31.3396 19.2734 32.2172 11.4391 -11.9063 16.8745 -11.0161 17.9689 TIMING: 61000 CPU: 523.23, 0.00867183/step Wall: 523.23, 0.00867183/step, 0.0939448 hours remaining, 3742.285156 MB of memory in use. ENERGY: 61000 1892.3718 10324.0428 6850.0105 90.1883 -67505.7503 -679.7635 0.0000 0.0000 22049.2125 -26979.6880 311.6367 -49028.9005 -26802.3503 310.0193 217.9826 237.7245 310788.2892 -29.3305 -29.1218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -412.297 -36.1194 131.768 -36.1194 -294.875 216.769 131.768 216.769 -463.537 GPRESSURE: 61500 -231.697 -127.92 379.058 0.784343 -330.23 -96.3923 317.146 196.95 -481.715 PRESSAVG: 61500 -92.4503 63.4127 10.5404 63.4127 3.12618 46.6418 10.5404 46.6418 8.38524 GPRESSAVG: 61500 -92.9316 61.5958 11.017 63.5801 0.428372 44.7615 8.64023 47.2348 7.81513 TIMING: 61500 CPU: 527.558, 0.00865583/step Wall: 527.558, 0.00865583/step, 0.0925693 hours remaining, 3742.285156 MB of memory in use. ENERGY: 61500 1840.9463 10266.0763 6854.1017 76.2827 -67533.5853 -754.6377 0.0000 0.0000 21967.6746 -27283.1413 310.4843 -49250.8159 -27148.1430 310.4472 -390.2361 -347.8803 310946.8257 -26.9796 -28.2294 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 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 62000 TO 310 KELVIN. PRESSURE: 62000 -89.2993 -375.047 383.48 -375.047 -729.082 132.94 383.48 132.94 -73.9509 GPRESSURE: 62000 39.6319 -144.335 402.496 -258.142 -680.38 156.256 -27.0408 136.567 -179.934 PRESSAVG: 62000 -44.0682 -53.9262 16.1002 -53.9262 -4.56899 46.0496 16.1002 46.0496 -1.94666 GPRESSAVG: 62000 -45.3587 -51.264 16.2767 -52.2913 -7.56568 46.8437 16.8679 47.2893 -1.58852 TIMING: 62000 CPU: 531.933, 0.00875074/step Wall: 531.933, 0.00875074/step, 0.0923689 hours remaining, 3742.285156 MB of memory in use. ENERGY: 62000 1865.1384 10362.2317 6850.4217 91.9682 -67914.8854 -505.8615 0.0000 0.0000 21817.0083 -27433.9787 308.3548 -49250.9870 -27360.3003 309.3248 -297.4441 -273.5607 311475.5336 -16.8613 -18.1710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -383.981 -13.979 261.005 -13.979 438.673 35.9559 261.005 35.9559 285.448 GPRESSURE: 62500 -202.483 -204.449 214.91 13.0757 396.561 -33.649 366.342 50.579 237.062 PRESSAVG: 62500 0.690687 44.3057 -6.33748 44.3057 54.8159 19.0579 -6.33748 19.0579 14.6357 GPRESSAVG: 62500 -0.598941 44.9636 -5.51123 43.4713 54.5733 19.1094 -5.9391 20.7129 15.2652 TIMING: 62500 CPU: 536.311, 0.00875531/step Wall: 536.311, 0.00875531/step, 0.0912012 hours remaining, 3742.285156 MB of memory in use. ENERGY: 62500 1831.6471 10315.1058 6891.1482 91.0709 -67888.8612 -387.8929 0.0000 0.0000 21911.8953 -27235.8870 309.6959 -49147.7823 -26991.4059 309.2845 113.3798 143.7133 310654.9240 23.3808 23.0799 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 ============== 538.07 LDB: ============== END OF LOAD BALANCING =============== 538.071 LDB: =============== DONE WITH MIGRATION ================ 538.072 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 538.418 LDB: Largest compute 908 load 0.037933 is 12.7% of average load 0.297552 LDB: Average compute 0.010198 is 3.4% of average load 0.297552 LDB: TIME 538.422 LOAD: AVG 0.297552 MAX 0.324575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 538.424 LOAD: AVG 0.297552 MAX 0.324575 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 538.429 LOAD: AVG 0.297552 MAX 0.313852 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 538.432 LDB: =============== DONE WITH MIGRATION ================ 538.434 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 138.204 108.51 -247.522 108.51 147.423 236.259 -247.522 236.259 598.101 GPRESSURE: 63000 110.545 66.0884 -375.037 133.736 282.888 265.598 -158.028 -1.42414 523.24 PRESSAVG: 63000 -78.3153 98.4662 3.82181 98.4662 -36.9968 -12.3312 3.82181 -12.3312 -8.97034 GPRESSAVG: 63000 -78.1426 101.191 1.83957 97.2065 -37.1146 -11.6719 3.71658 -12.2438 -7.91586 TIMING: 63000 CPU: 540.66, 0.00869767/step Wall: 540.66, 0.00869767/step, 0.0893928 hours remaining, 3742.285156 MB of memory in use. ENERGY: 63000 1870.5185 10469.0619 6857.0494 86.2601 -67809.0573 -619.0804 0.0000 0.0000 22042.4059 -27102.8419 311.5405 -49145.2478 -26902.8996 309.0035 294.5759 305.5580 311315.1160 -41.4275 -41.0577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 -232.437 -254.303 -18.889 -254.303 -137.578 224.277 -18.889 224.277 64.8891 GPRESSURE: 63500 -162.758 -158.146 147.877 -227.824 -199.539 56.3758 -228.547 203.321 160.539 PRESSAVG: 63500 -66.9368 80.8747 -37.0481 80.8747 -26.5958 -6.94597 -37.0481 -6.94597 8.5806 GPRESSAVG: 63500 -66.5623 80.4414 -36.9543 80.7907 -26.3811 -7.53675 -37.4478 -9.2203 7.44738 TIMING: 63500 CPU: 544.951, 0.00858142/step Wall: 544.951, 0.00858142/step, 0.0870061 hours remaining, 3742.285156 MB of memory in use. ENERGY: 63500 1905.1493 10328.0633 6856.9168 96.0414 -67708.7389 -644.1076 0.0000 0.0000 22054.4854 -27112.1903 311.7112 -49166.6757 -26877.9330 310.1767 -101.7087 -67.2528 310441.8112 -28.3173 -28.4987 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 -374.794 -105.118 -381.305 -105.118 -230.212 -456.959 -381.305 -456.959 -126.345 GPRESSURE: 64000 -164.41 -72.7182 -269.981 -258.246 -268.788 -478.641 -383.719 -592.307 -143.403 PRESSAVG: 64000 -46.4579 37.6027 -56.7685 37.6027 119.431 27.1996 -56.7685 27.1996 -4.26096 GPRESSAVG: 64000 -44.7374 36.1894 -56.9324 37.6143 119.305 28.2506 -57.3914 26.028 -3.5866 TIMING: 64000 CPU: 549.415, 0.00892888/step Wall: 549.415, 0.00892888/step, 0.0892888 hours remaining, 3742.285156 MB of memory in use. ENERGY: 64000 1868.4182 10208.2946 6882.9076 85.5922 -67600.6241 -645.2159 0.0000 0.0000 21963.3849 -27237.2425 310.4236 -49200.6274 -27008.6990 310.9833 -243.7836 -192.2003 310923.0876 22.9041 23.6602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 552.007 LDB: ============== END OF LOAD BALANCING =============== 552.007 LDB: =============== DONE WITH MIGRATION ================ 552.008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 552.353 LDB: Largest compute 798 load 0.037388 is 12.5% of average load 0.299106 LDB: Average compute 0.010233 is 3.4% of average load 0.299106 LDB: TIME 552.356 LOAD: AVG 0.299106 MAX 0.326466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 552.358 LOAD: AVG 0.299106 MAX 0.326466 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 552.361 LOAD: AVG 0.299106 MAX 0.315246 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 552.364 LDB: =============== DONE WITH MIGRATION ================ 552.366 Info: useSync: 1 useProxySync: 0 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 64500 TO 310 KELVIN. PRESSURE: 64500 -70.2832 -265.819 -472.41 -265.819 444.501 -239.721 -472.41 -239.721 16.1306 GPRESSURE: 64500 132.17 -156.096 -406.22 -366.915 294.032 -305.112 -376.124 -317.572 -13.1255 PRESSAVG: 64500 20.6742 -15.4153 -0.945654 -15.4153 25.1997 34.6936 -0.945654 34.6936 7.50679 GPRESSAVG: 64500 19.8239 -15.8137 -0.713506 -15.9885 23.466 35.2571 -2.32339 35.6505 9.37231 TIMING: 64500 CPU: 553.689, 0.00854892/step Wall: 553.689, 0.00854892/step, 0.0843018 hours remaining, 3742.285156 MB of memory in use. ENERGY: 64500 1851.1233 10450.3473 6931.7344 88.2050 -67690.9210 -735.5095 0.0000 0.0000 21994.4800 -27110.5405 310.8631 -49105.0205 -26864.0144 309.3931 130.1161 137.6921 310595.0961 17.7936 17.5541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 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 65000 TO 310 KELVIN. PRESSURE: 65000 322.329 -14.0424 -47.0758 -14.0424 -71.0581 -422.815 -47.0758 -422.815 -773.819 GPRESSURE: 65000 200.045 -113.317 -56.9878 -68.3197 68.6317 -433.551 77.7771 -363.193 -739.955 PRESSAVG: 65000 27.0878 12.6963 -44.8138 12.6963 42.9292 -20.7939 -44.8138 -20.7939 -10.1373 GPRESSAVG: 65000 27.1611 12.4336 -46.1507 11.953 41.364 -22.2413 -43.4874 -20.8163 -9.42309 TIMING: 65000 CPU: 557.97, 0.00856187/step Wall: 557.97, 0.00856187/step, 0.0832404 hours remaining, 3742.285156 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 1880.5619 10453.6973 6868.8905 82.6667 -67643.9416 -803.2984 0.0000 0.0000 21903.7710 -27257.6526 309.5811 -49161.4236 -27130.8515 309.7776 -174.1826 -157.0928 310254.0780 19.9599 19.7007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 171.184 -101.648 -183.556 -101.648 431.841 -32.9316 -183.556 -32.9316 253.659 GPRESSURE: 65500 420.764 -109.77 -201.093 -272.383 418.003 0.269994 -207.432 -59.2575 85.5739 PRESSAVG: 65500 9.60869 7.41718 -17.425 7.41718 49.617 22.9261 -17.425 22.9261 3.95792 GPRESSAVG: 65500 10.2386 11.3498 -18.8206 5.52207 48.4892 23.5253 -15.2914 24.0559 4.14183 TIMING: 65500 CPU: 562.267, 0.00859404/step Wall: 562.267, 0.00859404/step, 0.0823596 hours remaining, 3742.285156 MB of memory in use. ENERGY: 65500 1869.2786 10219.5065 6896.2802 85.1198 -68151.7465 -366.7617 0.0000 0.0000 21935.1356 -27513.1876 310.0244 -49448.3231 -27334.1328 309.3542 285.5614 308.1135 311300.2675 21.0612 20.9565 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 ============== 565.701 LDB: ============== END OF LOAD BALANCING =============== 565.702 LDB: =============== DONE WITH MIGRATION ================ 565.703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 566.042 LDB: Largest compute 3350 load 0.037168 is 12.5% of average load 0.298052 LDB: Average compute 0.010213 is 3.4% of average load 0.298052 LDB: TIME 566.045 LOAD: AVG 0.298052 MAX 0.323948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 566.048 LOAD: AVG 0.298052 MAX 0.323948 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 566.051 LOAD: AVG 0.298052 MAX 0.314394 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 566.054 LDB: =============== DONE WITH MIGRATION ================ 566.056 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 428.911 110.466 416.122 110.466 -688.462 -63.5164 416.122 -63.5164 -636.673 GPRESSURE: 66000 147.79 -88.5866 554.34 112.522 -487.182 52.2199 257.931 59.3024 -491.274 PRESSAVG: 66000 -40.8202 39.4591 18.3558 39.4591 -17.7745 2.6355 18.3558 2.6355 2.18595 GPRESSAVG: 66000 -42.2515 39.9263 17.6352 39.5815 -18.7402 2.2993 18.5017 1.14296 3.69157 TIMING: 66000 CPU: 566.564, 0.00859348/step Wall: 566.564, 0.00859348/step, 0.0811606 hours remaining, 3742.285156 MB of memory in use. ENERGY: 66000 1828.5310 10265.7127 6927.0420 83.8707 -67597.0560 -828.9519 0.0000 0.0000 21908.8351 -27412.0164 309.6526 -49320.8515 -27213.0333 308.2890 -298.7413 -276.8888 311810.1513 -18.8029 -19.1000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -128.732 -25.895 90.0677 -25.895 -592.992 321.026 90.0677 321.026 -112.275 GPRESSURE: 66500 16.5386 -222.778 84.4843 -118.408 -627.576 225.142 298.479 13.0706 -122.506 PRESSAVG: 66500 -77.2357 72.3855 35.0605 72.3855 6.788 -11.6463 35.0605 -11.6463 -4.95628 GPRESSAVG: 66500 -77.9438 73.3216 34.5131 73.6999 8.38841 -10.1517 35.4772 -11.9999 -4.87626 TIMING: 66500 CPU: 570.84, 0.00855103/step Wall: 570.84, 0.00855103/step, 0.0795721 hours remaining, 3742.285156 MB of memory in use. ENERGY: 66500 1882.8283 10394.5434 6859.5244 86.4227 -67786.9070 -570.3392 0.0000 0.0000 22000.7801 -27133.1473 310.9522 -49133.9274 -26921.1909 310.1895 -277.9997 -244.5144 311834.7031 -25.1347 -24.8105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 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 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 REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 -192.241 320.576 520.818 320.576 267.496 33.062 520.818 33.062 231.749 GPRESSURE: 67000 -113.491 95.164 482.876 215.098 254.486 45.9957 490.017 -17.5999 233.253 PRESSAVG: 67000 -151.281 51.786 80.8177 51.786 5.30523 -28.4566 80.8177 -28.4566 5.1914 GPRESSAVG: 67000 -150.833 53.1842 80.8797 51.6051 4.70824 -29.7798 82.844 -29.9047 4.3612 TIMING: 67000 CPU: 575.122, 0.0085651/step Wall: 575.122, 0.0085651/step, 0.0785134 hours remaining, 3742.285156 MB of memory in use. ENERGY: 67000 1875.9515 10329.2840 6929.3648 83.4447 -67423.6156 -793.2986 0.0000 0.0000 21813.2747 -27185.5946 308.3020 -48998.8694 -27134.3420 310.4757 102.3350 124.7494 310832.3691 -46.9282 -47.2544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 579.393 LDB: ============== END OF LOAD BALANCING =============== 579.393 LDB: =============== DONE WITH MIGRATION ================ 579.394 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 579.732 LDB: Largest compute 3204 load 0.039720 is 13.3% of average load 0.298793 LDB: Average compute 0.010195 is 3.4% of average load 0.298793 LDB: TIME 579.735 LOAD: AVG 0.298793 MAX 0.322507 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 579.737 LOAD: AVG 0.298793 MAX 0.322507 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 579.741 LOAD: AVG 0.298793 MAX 0.315165 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 579.744 LDB: =============== DONE WITH MIGRATION ================ 579.745 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 628.553 -397.669 16.4578 -397.669 32.9823 54.737 16.4578 54.737 677.148 GPRESSURE: 67500 688.454 -225.576 25.0667 -362.028 12.9563 57.8001 121.992 -102.52 691.377 PRESSAVG: 67500 -51.9569 74.5031 16.6845 74.5031 103.455 -13.1036 16.6845 -13.1036 4.53243 GPRESSAVG: 67500 -51.8436 74.9369 15.4351 76.9305 102.07 -12.9494 17.7395 -13.4002 5.39631 TIMING: 67500 CPU: 579.376, 0.00850705/step Wall: 579.376, 0.00850705/step, 0.0767997 hours remaining, 3742.285156 MB of memory in use. ENERGY: 67500 1896.2195 10288.7161 6920.8323 87.0393 -67636.9097 -560.0516 0.0000 0.0000 22016.7486 -26987.4054 311.1779 -49004.1540 -26725.9417 309.3349 446.2278 464.2624 311411.7760 18.6769 18.5408 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 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 68000 TO 310 KELVIN. PRESSURE: 68000 155.833 219.086 11.763 219.086 185.604 -181.79 11.763 -181.79 629.903 GPRESSURE: 68000 263.355 224.807 36.0871 240.551 99.0426 -245.781 -344.656 -318.575 675.604 PRESSAVG: 68000 -23.7985 28.2432 -13.8635 28.2432 55.1062 23.048 -13.8635 23.048 -15.219 GPRESSAVG: 68000 -24.618 27.9605 -14.12 27.4401 54.5735 22.4078 -13.0038 23.2571 -15.4723 TIMING: 68000 CPU: 583.663, 0.00857438/step Wall: 583.663, 0.00857438/step, 0.0762167 hours remaining, 3742.285156 MB of memory in use. ENERGY: 68000 1821.7379 10501.6930 6908.8661 91.5252 -67905.8535 -556.5353 0.0000 0.0000 21885.7482 -27252.8184 309.3263 -49138.5666 -27134.2437 310.5642 323.7800 346.0006 311190.9308 5.3629 4.8277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 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 REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -819.418 221.237 -322.231 221.237 -245.316 148.099 -322.231 148.099 -0.368301 GPRESSURE: 68500 -706.193 92.734 -335.726 323.297 -103.882 265.491 -237.933 45.3609 -162.288 PRESSAVG: 68500 -156.941 11 18.2359 11 -16.0668 -17.1401 18.2359 -17.1401 17.4906 GPRESSAVG: 68500 -157.805 11.0095 20.0765 10.5098 -15.3691 -16.554 20.7829 -18.0886 17.5948 TIMING: 68500 CPU: 587.939, 0.00855231/step Wall: 587.939, 0.00855231/step, 0.0748327 hours remaining, 3742.285156 MB of memory in use. ENERGY: 68500 1898.9756 10478.5702 6861.4242 80.3120 -67595.9376 -698.5927 0.0000 0.0000 21974.7163 -27000.5320 310.5838 -48975.2482 -26795.6281 309.9942 -355.0340 -324.1209 311197.4179 -51.8392 -51.8598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 593.121 LDB: ============== END OF LOAD BALANCING =============== 593.121 LDB: =============== DONE WITH MIGRATION ================ 593.122 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 593.469 LDB: Largest compute 89 load 0.039315 is 13.2% of average load 0.297808 LDB: Average compute 0.010206 is 3.4% of average load 0.297808 LDB: TIME 593.471 LOAD: AVG 0.297808 MAX 0.325059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 593.474 LOAD: AVG 0.297808 MAX 0.325059 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 593.478 LOAD: AVG 0.297808 MAX 0.314054 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 593.48 LDB: =============== DONE WITH MIGRATION ================ 593.482 Info: useSync: 1 useProxySync: 0 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 69000 TO 310 KELVIN. PRESSURE: 69000 -29.681 348.419 -61.9243 348.419 -113.214 302.349 -61.9243 302.349 637.319 GPRESSURE: 69000 15.7356 182.613 -88.6496 102.624 5.82379 198.016 -114.425 255.881 554.552 PRESSAVG: 69000 -22.2158 73.1679 63.6682 73.1679 -44.6697 -36.8152 63.6682 -36.8152 9.82927 GPRESSAVG: 69000 -21.5709 72.2222 62.3316 74.8948 -44.3036 -36.9603 63.6812 -37.4709 9.59581 TIMING: 69000 CPU: 592.285, 0.00869215/step Wall: 592.285, 0.00869215/step, 0.074849 hours remaining, 3742.285156 MB of memory in use. ENERGY: 69000 1859.6325 10336.6193 6836.6982 90.9950 -67614.2901 -568.7546 0.0000 0.0000 21989.0396 -27070.0602 310.7862 -49059.0998 -26819.6326 310.8824 164.8081 192.0372 311738.6196 -19.0187 -18.7595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 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 69500 TO 310 KELVIN. PRESSURE: 69500 -620.091 36.0719 16.1759 36.0719 -45.2927 24.2265 16.1759 24.2265 836.53 GPRESSURE: 69500 -489.994 -330.687 -46.4847 37.3551 -198.241 9.82125 58.1115 -20.5007 945.755 PRESSAVG: 69500 -28.9184 68.6642 11.5568 68.6642 -3.66834 -29.3459 11.5568 -29.3459 3.56266 GPRESSAVG: 69500 -26.8349 68.1991 10.9889 66.6447 -5.57023 -28.7765 14.9722 -29.1264 3.8363 TIMING: 69500 CPU: 596.578, 0.00858626/step Wall: 596.578, 0.00858626/step, 0.0727447 hours remaining, 3742.285156 MB of memory in use. ENERGY: 69500 1853.9715 10285.6002 6911.8073 87.0823 -67512.5040 -606.5874 0.0000 0.0000 22092.9632 -26887.6669 312.2550 -48980.6300 -26660.7967 311.0442 57.0487 85.8401 311804.4158 -9.6747 -9.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 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 70000 TO 310 KELVIN. PRESSURE: 70000 -36.1345 114.773 575.19 114.773 -237.317 73.9203 575.19 73.9203 299.259 GPRESSURE: 70000 -49.8509 17.6771 598.801 -137.776 -185.876 111.817 233.032 117.391 265.321 PRESSAVG: 70000 51.2482 37.8225 -72.8669 37.8225 -59.3157 58.6035 -72.8669 58.6035 13.1005 GPRESSAVG: 70000 54.0073 36.5624 -72.9831 40.6054 -61.2285 60.1116 -74.484 59.7781 12.7756 TIMING: 70000 CPU: 600.863, 0.0085694/step Wall: 600.863, 0.0085694/step, 0.0714117 hours remaining, 3742.285156 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 1861.1891 10248.8953 6888.1032 81.2380 -67488.2038 -683.7902 0.0000 0.0000 21795.4325 -27297.1359 308.0498 -49092.5684 -27238.6555 311.3347 8.6025 9.8647 310941.0221 1.6777 1.8515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 -149.03 137.615 -374.779 137.615 534.153 -76.3402 -374.779 -76.3402 447.626 GPRESSURE: 70500 -151.057 244.695 -163.368 216.169 533.508 17.1281 -384.125 -66.8351 462.843 PRESSAVG: 70500 -18.7022 -34.9026 -48.2958 -34.9026 56.934 38.9069 -48.2958 38.9069 8.67936 GPRESSAVG: 70500 -16.5483 -34.7496 -48.3146 -35.0386 56.814 35.3831 -46.0536 43.4395 10.59 TIMING: 70500 CPU: 605.183, 0.00864096/step Wall: 605.183, 0.00864096/step, 0.0708078 hours remaining, 3742.285156 MB of memory in use. ENERGY: 70500 1890.2533 10477.4361 6965.5042 84.8514 -67914.2401 -392.7331 0.0000 0.0000 21678.1239 -27210.8043 306.3918 -48888.9282 -27088.8589 310.0623 277.5830 281.7644 310420.5950 15.6371 16.9519 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 ============== 606.922 LDB: ============== END OF LOAD BALANCING =============== 606.922 LDB: =============== DONE WITH MIGRATION ================ 606.923 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 607.265 LDB: Largest compute 666 load 0.039594 is 13.3% of average load 0.298319 LDB: Average compute 0.010234 is 3.4% of average load 0.298319 LDB: TIME 607.268 LOAD: AVG 0.298319 MAX 0.326709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 607.27 LOAD: AVG 0.298319 MAX 0.326709 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 607.274 LOAD: AVG 0.298319 MAX 0.314645 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 607.276 LDB: =============== DONE WITH MIGRATION ================ 607.278 Info: useSync: 1 useProxySync: 0 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 71000 TO 310 KELVIN. PRESSURE: 71000 334.005 251.035 -143.372 251.035 -650.151 -3.59303 -143.372 -3.59303 768.212 GPRESSURE: 71000 206.032 303.006 -5.53325 166.533 -425.928 32.0683 -205.829 -62.3062 742.408 PRESSAVG: 71000 14.0057 51.6842 -61.9617 51.6842 157.188 43.9249 -61.9617 43.9249 16.1024 GPRESSAVG: 71000 12.9782 51.0751 -60.5168 52.3736 158.775 45.0024 -62.348 43.5612 15.0345 TIMING: 71000 CPU: 609.482, 0.00859781/step Wall: 609.482, 0.00859781/step, 0.0692601 hours remaining, 3742.285156 MB of memory in use. ENERGY: 71000 1866.9509 10328.2809 6949.9637 97.4001 -67962.6455 -425.3904 0.0000 0.0000 21945.3854 -27200.0549 310.1692 -49145.4403 -27024.5827 311.0482 150.6883 174.1706 310805.2962 62.4321 62.2624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 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 71500 TO 310 KELVIN. PRESSURE: 71500 -125.908 -86.8928 237.448 -86.8928 49.7621 -339.929 237.448 -339.929 650.524 GPRESSURE: 71500 -165.603 50.3329 205.42 -38.1596 -1.75017 -274.431 212.937 -19.1921 832.072 PRESSAVG: 71500 -88.8799 7.63214 -17.9488 7.63214 65.2309 4.12923 -17.9488 4.12923 22.2902 GPRESSAVG: 71500 -89.0709 7.67306 -18.3879 6.27937 65.5799 3.7284 -17.4445 2.93167 23.3774 TIMING: 71500 CPU: 613.795, 0.00862587/step Wall: 613.795, 0.00862587/step, 0.0682881 hours remaining, 3742.285156 MB of memory in use. ENERGY: 71500 1896.3973 10424.7166 6936.8345 88.7672 -67497.3626 -661.4571 0.0000 0.0000 22010.8756 -26801.2284 311.0948 -48812.1041 -26516.6815 310.0860 191.4593 221.5729 310605.8002 -0.4530 -0.0379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 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 REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -358.506 -501.844 -309.769 -501.844 -93.4803 -265.975 -309.769 -265.975 -3.0102 GPRESSURE: 72000 -362.238 -456.546 -397.245 -533.26 -7.56684 -411.948 -190.254 -257.169 2.27965 PRESSAVG: 72000 -50.6228 26.0456 0.399092 26.0456 14.5628 -26.0509 0.399092 -26.0509 19.6216 GPRESSAVG: 72000 -50.4921 27.1204 0.823874 25.2268 15.1793 -26.5747 0.291928 -28.0773 19.2979 TIMING: 72000 CPU: 618.105, 0.00862008/step Wall: 618.105, 0.00862008/step, 0.0670451 hours remaining, 3742.285156 MB of memory in use. ENERGY: 72000 1878.3766 10325.2349 6913.5537 86.0034 -67353.8620 -891.6553 0.0000 0.0000 22015.6311 -27026.7177 311.1621 -49042.3488 -26854.1475 310.1707 -151.6655 -122.5085 310233.8728 -5.4795 -5.3383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 620.691 LDB: ============== END OF LOAD BALANCING =============== 620.691 LDB: =============== DONE WITH MIGRATION ================ 620.692 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 621.038 LDB: Largest compute 3352 load 0.038483 is 12.9% of average load 0.298553 LDB: Average compute 0.010226 is 3.4% of average load 0.298553 LDB: TIME 621.041 LOAD: AVG 0.298553 MAX 0.327856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 621.043 LOAD: AVG 0.298553 MAX 0.327856 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 621.047 LOAD: AVG 0.298553 MAX 0.314928 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 621.049 LDB: =============== DONE WITH MIGRATION ================ 621.052 Info: useSync: 1 useProxySync: 0 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 72500 TO 310 KELVIN. PRESSURE: 72500 -150.279 -173.103 119.433 -173.103 86.452 -102.032 119.433 -102.032 -929.254 GPRESSURE: 72500 -143.01 -166.545 -7.03739 -130.449 59.9052 -32.3874 166.136 114.77 -842.07 PRESSAVG: 72500 -147.411 -10.4907 -6.64754 -10.4907 21.284 -0.97536 -6.64754 -0.97536 17.6156 GPRESSAVG: 72500 -147.096 -10.846 -8.63529 -10.3575 22.7505 -0.928362 -6.50565 -0.877503 16.2757 TIMING: 72500 CPU: 622.391, 0.00857101/step Wall: 622.391, 0.00857101/step, 0.065473 hours remaining, 3742.285156 MB of memory in use. ENERGY: 72500 1914.4564 10483.2540 6902.2166 88.0138 -67925.3639 -582.9680 0.0000 0.0000 21862.1147 -27258.2764 308.9923 -49120.3911 -27117.6149 309.9742 -331.0270 -308.3915 310370.4076 -36.1703 -36.0234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 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 73000 TO 310 KELVIN. PRESSURE: 73000 -544.865 15.9719 28.3886 15.9719 159.077 358.7 28.3886 358.7 32.4025 GPRESSURE: 73000 -347.479 -71.481 -0.984859 205.25 -44.1457 141.768 -16.4564 443.15 45.969 PRESSAVG: 73000 -143.783 -19.6429 0.705856 -19.6429 6.0429 24.8853 0.705856 24.8853 1.29459 GPRESSAVG: 73000 -141.541 -20.8004 0.167222 -18.1665 4.69967 24.0917 1.14161 24.5967 1.65387 TIMING: 73000 CPU: 626.655, 0.0085274/step Wall: 626.655, 0.0085274/step, 0.0639555 hours remaining, 3742.285156 MB of memory in use. ENERGY: 73000 1821.1132 10228.5942 6909.3031 94.1691 -67680.9859 -682.3350 0.0000 0.0000 21981.7915 -27328.3498 310.6838 -49310.1413 -27170.1192 309.8761 -117.7951 -115.2186 310163.2023 -45.4817 -45.0626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 19.9902 -214.922 -45.3413 -214.922 -283.11 385.149 -45.3413 385.149 991.5 GPRESSURE: 73500 3.75968 -195.611 -179.662 -133.542 -152.488 465.801 -161.088 296.88 906.308 PRESSAVG: 73500 -101.022 12.4593 52.1101 12.4593 31.1893 100.645 52.1101 100.645 1.28326 GPRESSAVG: 73500 -102.066 13.7408 51.9117 11.8862 31.6068 101.58 51.6238 98.6091 1.02336 TIMING: 73500 CPU: 630.922, 0.00853532/step Wall: 630.922, 0.00853532/step, 0.0628294 hours remaining, 3742.285156 MB of memory in use. ENERGY: 73500 1818.5450 10368.1665 6859.4349 81.5475 -67722.0710 -596.0111 0.0000 0.0000 21912.7391 -27277.6491 309.7078 -49190.3882 -27075.4449 310.1909 242.7932 252.5264 310861.8630 -22.8497 -23.1453 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 ============== 634.365 LDB: ============== END OF LOAD BALANCING =============== 634.365 LDB: =============== DONE WITH MIGRATION ================ 634.366 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 634.705 LDB: Largest compute 1986 load 0.038485 is 12.9% of average load 0.299297 LDB: Average compute 0.010255 is 3.4% of average load 0.299297 LDB: TIME 634.708 LOAD: AVG 0.299297 MAX 0.323459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 634.71 LOAD: AVG 0.299297 MAX 0.323459 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 634.712 LOAD: AVG 0.299297 MAX 0.315588 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 634.715 LDB: =============== DONE WITH MIGRATION ================ 634.717 Info: useSync: 1 useProxySync: 0 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 74000 TO 310 KELVIN. PRESSURE: 74000 -254.224 -25.367 189.253 -25.367 167.351 8.21815 189.253 8.21815 670.167 GPRESSURE: 74000 -377.475 -111.633 193.641 -95.6516 269.006 5.00049 262.992 -78.3614 738.76 PRESSAVG: 74000 -64.3692 -7.91819 49.0083 -7.91819 67.0741 58.3393 49.0083 58.3393 30.0837 GPRESSAVG: 74000 -64.6803 -7.98758 50.067 -7.10445 70.8037 57.6691 49.1223 57.1188 29.564 TIMING: 74000 CPU: 635.201, 0.008558/step Wall: 635.201, 0.008558/step, 0.0618077 hours remaining, 3742.285156 MB of memory in use. ENERGY: 74000 1863.2217 10271.0931 6897.2952 91.4526 -67605.0283 -606.7300 0.0000 0.0000 21811.7341 -27276.9617 308.2802 -49088.6958 -27127.7422 310.3523 194.4315 210.0970 310640.8448 10.9295 11.8958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 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 74500 TO 310 KELVIN. PRESSURE: 74500 225.579 -16.5042 6.01364 -16.5042 -732.372 310.891 6.01364 310.891 -255.811 GPRESSURE: 74500 264.077 53.1413 -83.5964 69.2041 -654.088 202.53 44.7731 451.798 -211.745 PRESSAVG: 74500 -78.6512 -66.1344 57.9969 -66.1344 -19.343 31.9289 57.9969 31.9289 17.6825 GPRESSAVG: 74500 -79.9212 -66.9492 55.6441 -63.9103 -19.8918 32.3378 57.6058 33.4462 17.8643 TIMING: 74500 CPU: 639.478, 0.00855309/step Wall: 639.478, 0.00855309/step, 0.0605844 hours remaining, 3742.285156 MB of memory in use. ENERGY: 74500 1809.3485 10277.2123 6910.9160 93.1968 -67347.1929 -793.7467 0.0000 0.0000 21915.3191 -27134.9469 309.7443 -49050.2660 -26808.2075 309.2437 -254.2014 -200.5851 310824.1701 -26.7706 -27.3162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 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 REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -33.7955 -66.535 168.858 -66.535 73.9128 -294.071 168.858 -294.071 -635.644 GPRESSURE: 75000 -72.1385 -411.134 89.2873 22.2931 41.4815 -180.404 144.317 -194.403 -496.299 PRESSAVG: 75000 -81.6441 -23.3923 70.0513 -23.3923 -74.6821 -9.49337 70.0513 -9.49337 -7.81253 GPRESSAVG: 75000 -80.0288 -25.095 70.5375 -22.2886 -75.797 -8.91969 70.9144 -11.0477 -8.30199 TIMING: 75000 CPU: 643.748, 0.00853946/step Wall: 643.748, 0.00853946/step, 0.0593018 hours remaining, 3742.285156 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 1850.6288 10205.1379 6900.9516 77.0807 -67746.9045 -570.9534 0.0000 0.0000 21894.6955 -27389.3634 309.4528 -49284.0590 -27286.4693 310.4473 -198.5090 -175.6520 311125.6881 -54.7129 -54.7093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 648.04 LDB: ============== END OF LOAD BALANCING =============== 648.04 LDB: =============== DONE WITH MIGRATION ================ 648.041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 648.384 LDB: Largest compute 1972 load 0.041177 is 13.8% of average load 0.298535 LDB: Average compute 0.010209 is 3.4% of average load 0.298535 LDB: TIME 648.386 LOAD: AVG 0.298535 MAX 0.329361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 648.389 LOAD: AVG 0.298535 MAX 0.329361 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 648.392 LOAD: AVG 0.298535 MAX 0.314755 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 648.394 LDB: =============== DONE WITH MIGRATION ================ 648.397 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -639.678 169.769 242.322 169.769 -855.241 38.2712 242.322 38.2712 17.1858 GPRESSURE: 75500 -644.868 75.9466 330.989 129.479 -635.552 26.342 268.842 255.02 -28.5719 PRESSAVG: 75500 -25.0206 -48.5747 20.5438 -48.5747 29.9285 -78.1166 20.5438 -78.1166 -4.86093 GPRESSAVG: 75500 -25.0816 -47.3823 21.8562 -48.4887 29.1712 -78.3854 22.9581 -79.9692 -6.45386 TIMING: 75500 CPU: 648.04, 0.0085852/step Wall: 648.04, 0.0085852/step, 0.058427 hours remaining, 3742.285156 MB of memory in use. ENERGY: 75500 1882.8939 10271.2397 6884.7726 101.1466 -67641.7296 -606.9670 0.0000 0.0000 22007.2454 -27101.3984 311.0435 -49108.6438 -26937.2910 310.0003 -492.5775 -436.3307 311604.1545 0.0156 -0.7881 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 -321.071 -68.4558 -97.8187 -68.4558 -397.55 146.331 -97.8187 146.331 -1263.75 GPRESSURE: 76000 -293.981 -60.8227 -139.002 -44.7049 -474.688 46.6435 -31.0411 230.609 -1211.92 PRESSAVG: 76000 -69.9545 64.5296 19.6881 64.5296 -88.1152 -12.6199 19.6881 -12.6199 -8.09931 GPRESSAVG: 76000 -73.444 66.9823 18.2587 63.1925 -86.3398 -14.7284 20.8515 -11.3462 -6.3678 TIMING: 76000 CPU: 652.322, 0.00856454/step Wall: 652.322, 0.00856454/step, 0.0570969 hours remaining, 3742.285156 MB of memory in use. ENERGY: 76000 1884.6493 10459.6928 6905.5447 86.9010 -67465.3271 -785.3844 0.0000 0.0000 21993.3860 -26920.5378 310.8477 -48913.9238 -26706.2880 310.7572 -660.7892 -660.1965 311693.3304 -55.3896 -55.3839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 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 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 -335.969 307.136 -60.881 307.136 -208.774 -127.646 -60.881 -127.646 -344.642 GPRESSURE: 76500 -351.527 121.332 -102.305 334.007 -215.414 -99.0611 -115.985 53.6444 -332.791 PRESSAVG: 76500 -40.3268 7.00145 -17.8946 7.00145 -73.3192 -64.3387 -17.8946 -64.3387 -28.764 GPRESSAVG: 76500 -42.9427 5.0567 -17.4357 6.69162 -73.5707 -63.8872 -17.6489 -63.1431 -29.8165 TIMING: 76500 CPU: 656.566, 0.00848687/step Wall: 656.566, 0.00848687/step, 0.0554004 hours remaining, 3742.285156 MB of memory in use. ENERGY: 76500 1814.2405 10314.0398 6894.1563 82.4616 -67728.4352 -599.0193 0.0000 0.0000 21831.4541 -27391.1022 308.5590 -49222.5563 -27299.3341 310.3801 -296.4618 -299.9105 311324.6217 -47.4700 -48.7766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 661.697 LDB: ============== END OF LOAD BALANCING =============== 661.697 LDB: =============== DONE WITH MIGRATION ================ 661.698 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 662.041 LDB: Largest compute 122 load 0.039407 is 13.2% of average load 0.298342 LDB: Average compute 0.010194 is 3.4% of average load 0.298342 LDB: TIME 662.044 LOAD: AVG 0.298342 MAX 0.324508 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 662.046 LOAD: AVG 0.298342 MAX 0.324508 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 662.05 LOAD: AVG 0.298342 MAX 0.314585 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 662.053 LDB: =============== DONE WITH MIGRATION ================ 662.055 Info: useSync: 1 useProxySync: 0 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 77000 TO 310 KELVIN. PRESSURE: 77000 -182.454 271.048 -395.005 271.048 346.644 140.452 -395.005 140.452 -200.486 GPRESSURE: 77000 -76.5772 115.719 -247.44 318.295 314.055 22.1842 -245.166 64.5584 -158.57 PRESSAVG: 77000 -87.9123 -5.29932 20.8423 -5.29932 -93.0708 18.2464 20.8423 18.2464 8.05755 GPRESSAVG: 77000 -86.4031 -5.97063 23.2668 -4.21833 -93.0636 20.0373 21.1099 18.0924 7.77483 TIMING: 77000 CPU: 660.859, 0.00858649/step Wall: 660.859, 0.00858648/step, 0.0548581 hours remaining, 3742.285156 MB of memory in use. ENERGY: 77000 1798.9890 10403.9816 6934.2617 91.0322 -67664.7707 -610.4444 0.0000 0.0000 21752.3907 -27294.5599 307.4415 -49046.9505 -27266.0816 309.5657 -12.0986 26.3026 311229.1053 -57.6419 -57.2306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 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 77500 TO 310 KELVIN. PRESSURE: 77500 -522.583 -208.909 253.046 -208.909 416.029 340.265 253.046 340.265 661.208 GPRESSURE: 77500 -458.626 -244.911 84.7885 -141.224 439.19 274.414 296.988 182.097 687.662 PRESSAVG: 77500 -43.9715 -25.5292 -10.4405 -25.5292 -36.757 -6.20587 -10.4405 -6.20587 7.22236 GPRESSAVG: 77500 -43.5972 -25.728 -11.9233 -26.9785 -35.6653 -7.54474 -8.60554 -6.2972 8.89365 TIMING: 77500 CPU: 665.155, 0.00859226/step Wall: 665.155, 0.00859226/step, 0.0537016 hours remaining, 3742.285156 MB of memory in use. ENERGY: 77500 1856.4261 10438.2603 6800.0183 79.6460 -67662.6930 -595.1085 0.0000 0.0000 21952.7058 -27130.7449 310.2727 -49083.4507 -26917.7963 310.6665 184.8845 222.7419 310708.3492 -24.5020 -23.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 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 78000 TO 310 KELVIN. PRESSURE: 78000 -474.033 -114.226 -4.67823 -114.226 -257.903 -462.631 -4.67823 -462.631 -344.56 GPRESSURE: 78000 -481.949 -239.099 163.39 -219.742 -234.023 -470.288 -43.7465 -524.603 -272.553 PRESSAVG: 78000 -20.2322 -14.0105 -32.2699 -14.0105 -120.529 19.3458 -32.2699 19.3458 -8.53693 GPRESSAVG: 78000 -21.4612 -14.3718 -29.7755 -15.3504 -121.137 19.678 -31.5651 19.377 -6.65564 TIMING: 78000 CPU: 669.442, 0.00857347/step Wall: 669.442, 0.00857347/step, 0.0523934 hours remaining, 3742.285156 MB of memory in use. ENERGY: 78000 1825.6421 10316.7143 6919.1050 87.8930 -67851.0483 -616.9990 0.0000 0.0000 21914.9483 -27403.7446 309.7390 -49318.6929 -27244.5273 310.7303 -358.8319 -329.5082 311424.2226 -49.7661 -49.7512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 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 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 18.3281 -161.423 83.628 -161.423 -229.371 -74.5248 83.628 -74.5248 190.764 GPRESSURE: 78500 107.546 -94.8079 99.1292 -248.463 -146.751 -4.03627 -75.3268 13.6501 82.1752 PRESSAVG: 78500 -38.4299 38.9834 -7.52814 38.9834 -80.8879 26.0508 -7.52814 26.0508 -2.09233 GPRESSAVG: 78500 -38.3156 39.5903 -7.57809 38.8796 -80.3044 26.1034 -9.44994 27.3695 -3.32546 TIMING: 78500 CPU: 673.728, 0.00857174/step Wall: 673.728, 0.00857174/step, 0.0511923 hours remaining, 3742.285156 MB of memory in use. ENERGY: 78500 1884.9203 10236.7720 6878.2957 80.5695 -67753.2456 -568.5744 0.0000 0.0000 22091.2815 -27149.9811 312.2313 -49241.2626 -26890.8165 309.4773 -6.7594 14.3234 311712.3885 -40.4700 -40.6485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 675.455 LDB: ============== END OF LOAD BALANCING =============== 675.455 LDB: =============== DONE WITH MIGRATION ================ 675.456 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 675.796 LDB: Largest compute 2919 load 0.038301 is 12.9% of average load 0.297843 LDB: Average compute 0.010205 is 3.4% of average load 0.297843 LDB: TIME 675.798 LOAD: AVG 0.297843 MAX 0.327651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.29 MB LDB: TIME 675.801 LOAD: AVG 0.297843 MAX 0.327651 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: TIME 675.805 LOAD: AVG 0.297843 MAX 0.314191 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3742.29 MB LDB: ============== END OF LOAD BALANCING =============== 675.807 LDB: =============== DONE WITH MIGRATION ================ 675.809 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 -701.268 25.9348 442.827 25.9348 140.421 -257.742 442.827 -257.742 -86.7274 GPRESSURE: 79000 -547.858 -30.1378 494.304 176.362 197.96 -395.382 499.47 -110.238 -306.315 PRESSAVG: 79000 38.4934 17.645 -17.6749 17.645 -76.7245 -9.04669 -17.6749 -9.04669 -8.86886 GPRESSAVG: 79000 38.2 16.0733 -16.4433 17.0703 -77.0883 -9.99928 -19.0072 -9.07707 -8.34592 TIMING: 79000 CPU: 678.002, 0.00854794/step Wall: 678.002, 0.00854794/step, 0.049863 hours remaining, 3748.285156 MB of memory in use. ENERGY: 79000 1878.2116 10230.7542 6880.1563 79.2900 -67726.0074 -504.8438 0.0000 0.0000 22128.1353 -27034.3039 312.7522 -49162.4392 -26795.6411 310.2753 -215.8579 -218.7375 312497.5731 -15.7000 -15.7447 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 25.746 66.9148 -244.329 66.9148 -310.943 -121.537 -244.329 -121.537 -210.016 GPRESSURE: 79500 19.7606 159.269 -240.636 161.193 -214.146 -4.9492 -285.367 -215.175 -229.005 PRESSAVG: 79500 -56.1053 51.7012 -53.7212 51.7012 -133.851 -1.68751 -53.7212 -1.68751 15.37 GPRESSAVG: 79500 -54.8606 52.9468 -53.1792 48.1443 -131.672 -1.34654 -53.2476 -2.12337 14.4432 TIMING: 79500 CPU: 682.274, 0.00854414/step Wall: 682.274, 0.00854414/step, 0.0486541 hours remaining, 3748.285156 MB of memory in use. ENERGY: 79500 1925.1796 10261.7745 6879.8900 90.3349 -67598.5490 -710.2341 0.0000 0.0000 22014.5418 -27137.0624 311.1467 -49151.6042 -26886.7052 309.6453 -165.0708 -141.1299 310744.0381 -58.1955 -57.3630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 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 REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -512.634 -170.593 -192.952 -170.593 91.8641 -634.643 -192.952 -634.643 -896.371 GPRESSURE: 80000 -387.831 -145.419 -81.309 -73.0448 -6.8853 -700.105 -407.317 -407.283 -789.96 PRESSAVG: 80000 -62.7363 23.6229 17.8715 23.6229 2.22912 5.83473 17.8715 5.83473 -16.6343 GPRESSAVG: 80000 -64.0048 23.432 17.7062 23.8379 0.820076 5.24315 17.6557 6.19888 -16.7152 TIMING: 80000 CPU: 686.579, 0.00861054/step Wall: 686.579, 0.00861054/step, 0.0478364 hours remaining, 3748.285156 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 1879.9706 10309.8010 6863.5346 87.6668 -67716.6696 -610.2993 0.0000 0.0000 21971.6231 -27214.3729 310.5401 -49185.9960 -27041.9355 310.5210 -439.0470 -394.8921 310430.0835 -25.7138 -26.6333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 689.164 LDB: ============== END OF LOAD BALANCING =============== 689.164 LDB: =============== DONE WITH MIGRATION ================ 689.165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 689.507 LDB: Largest compute 122 load 0.039717 is 13.3% of average load 0.299092 LDB: Average compute 0.010244 is 3.4% of average load 0.299092 LDB: TIME 689.51 LOAD: AVG 0.299092 MAX 0.328562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 689.513 LOAD: AVG 0.299092 MAX 0.328562 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3748.29 MB LDB: TIME 689.515 LOAD: AVG 0.299092 MAX 0.315478 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 689.518 LDB: =============== DONE WITH MIGRATION ================ 689.52 Info: useSync: 1 useProxySync: 0 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 80500 TO 310 KELVIN. PRESSURE: 80500 -42.8813 -289.635 -35.4673 -289.635 -513.974 -467.809 -35.4673 -467.809 5.63283 GPRESSURE: 80500 -122.185 -205.649 -109.167 -202.038 -392.184 -624.149 -26.2486 -376.974 59.3218 PRESSAVG: 80500 -30.3781 -2.2434 48.4469 -2.2434 -49.6825 5.71395 48.4469 5.71395 -2.97093 GPRESSAVG: 80500 -30.1245 -3.01522 47.8958 -1.36917 -49.45 5.42782 49.568 6.11743 -4.1231 TIMING: 80500 CPU: 690.87, 0.00858139/step Wall: 690.87, 0.00858139/step, 0.0464825 hours remaining, 3748.285156 MB of memory in use. ENERGY: 80500 1895.5509 10340.5073 6910.1488 85.3727 -67494.2715 -709.4760 0.0000 0.0000 21861.9202 -27110.2475 308.9896 -48972.1678 -26985.6404 310.8348 -183.7408 -151.6826 310485.7694 -27.6772 -27.8992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 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 81000 TO 310 KELVIN. PRESSURE: 81000 -423.083 -172.807 2.39504 -172.807 -114.342 49.7187 2.39504 49.7187 -655.431 GPRESSURE: 81000 -299.774 -72.1717 -39.5247 -91.4717 -177.415 -106.037 -146.643 137.209 -633.311 PRESSAVG: 81000 -43.5899 74.506 -30.2793 74.506 -45.8825 31.8595 -30.2793 31.8595 -1.99835 GPRESSAVG: 81000 -42.6196 73.8587 -30.3029 72.3414 -44.0165 31.2228 -30.4383 32.0142 -1.72967 TIMING: 81000 CPU: 695.135, 0.00853138/step Wall: 695.135, 0.00853138/step, 0.0450267 hours remaining, 3748.285156 MB of memory in use. ENERGY: 81000 1857.4204 10361.6171 6893.1086 76.3203 -67523.3529 -716.0706 0.0000 0.0000 21921.6852 -27129.2718 309.8343 -49050.9570 -26964.5166 311.2388 -397.6189 -370.1669 310767.1975 -30.4903 -29.4553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 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 REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -209.09 -24.6411 340.497 -24.6411 -885.89 82.9882 340.497 82.9882 -691.174 GPRESSURE: 81500 -251.63 77.8146 322.642 19.0001 -869.678 73.3305 361.737 65.8059 -616.286 PRESSAVG: 81500 -37.375 -27.397 -59.5035 -27.397 -89.9851 62.8336 -59.5035 62.8336 -6.59386 GPRESSAVG: 81500 -38.037 -26.1639 -58.3574 -27.0001 -91.0218 61.6028 -58.4955 61.0193 -6.57603 TIMING: 81500 CPU: 699.43, 0.00858956/step Wall: 699.43, 0.00858956/step, 0.0441408 hours remaining, 3748.285156 MB of memory in use. ENERGY: 81500 1930.5034 10364.7612 6872.4707 80.4652 -67551.9105 -979.4018 0.0000 0.0000 21795.7618 -27487.3500 308.0545 -49283.1119 -27426.8620 310.3607 -595.3848 -579.1981 310124.7402 -44.6513 -45.2116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 702.886 LDB: ============== END OF LOAD BALANCING =============== 702.886 LDB: =============== DONE WITH MIGRATION ================ 702.888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 703.23 LDB: Largest compute 118 load 0.040156 is 13.4% of average load 0.298710 LDB: Average compute 0.010244 is 3.4% of average load 0.298710 LDB: TIME 703.233 LOAD: AVG 0.29871 MAX 0.323046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 703.235 LOAD: AVG 0.29871 MAX 0.323046 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3748.29 MB LDB: TIME 703.238 LOAD: AVG 0.29871 MAX 0.315018 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 703.241 LDB: =============== DONE WITH MIGRATION ================ 703.243 Info: useSync: 1 useProxySync: 0 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 82000 TO 310 KELVIN. PRESSURE: 82000 145.786 294.434 -129.591 294.434 -497.909 -110.64 -129.591 -110.64 -18.6397 GPRESSURE: 82000 202.677 -34.0911 -120.195 273.401 -390.152 -0.832037 -147.518 -215.946 -101.838 PRESSAVG: 82000 -36.5433 -18.2604 -29.9994 -18.2604 49.6964 13.6329 -29.9994 13.6329 -13.4275 GPRESSAVG: 82000 -34.6572 -19.9259 -29.2751 -18.2344 49.8553 14.0667 -29.4618 13.1198 -13.8901 TIMING: 82000 CPU: 703.76, 0.0086593/step Wall: 703.76, 0.0086593/step, 0.0432965 hours remaining, 3748.285156 MB of memory in use. ENERGY: 82000 1897.3004 10465.4981 6890.4494 83.4290 -67571.4406 -773.6902 0.0000 0.0000 22036.9632 -26971.4907 311.4636 -49008.4539 -26697.3313 309.4781 -123.5875 -96.4375 310148.4884 -0.0914 0.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 -274.973 -70.7944 430.99 -70.7944 22.0578 -23.366 430.99 -23.366 -457.463 GPRESSURE: 82500 -358.2 -8.15936 455.74 -67.9816 200.396 27.0491 375.842 -83.9911 -379.222 PRESSAVG: 82500 11.3281 -34.1355 41.1744 -34.1355 -79.8592 -14.121 41.1744 -14.121 3.9942 GPRESSAVG: 82500 8.49722 -35.1683 40.9546 -33.489 -79.3819 -12.5336 40.9444 -15.2409 3.82846 TIMING: 82500 CPU: 708.042, 0.00856509/step Wall: 708.042, 0.00856509/step, 0.0416358 hours remaining, 3748.285156 MB of memory in use. ENERGY: 82500 1862.7000 10280.0014 6835.0349 88.9404 -67694.1230 -634.9038 0.0000 0.0000 21989.2509 -27273.0992 310.7892 -49262.3501 -27063.0016 310.0411 -236.7927 -179.0089 310309.3945 -21.5123 -22.3521 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 REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 -141.084 172.746 -208.497 172.746 394.801 -295.275 -208.497 -295.275 380.944 GPRESSURE: 83000 -103.625 -15.0708 -260.623 104.056 366.928 -388.946 -61.3162 -182.46 408.53 PRESSAVG: 83000 -80.9953 2.68593 -18.9581 2.68593 -36.6884 -71.3236 -18.9581 -71.3236 -2.36386 GPRESSAVG: 83000 -79.7867 3.64959 -18.4137 4.52621 -36.0485 -70.5357 -21.0331 -68.9453 -3.7819 TIMING: 83000 CPU: 712.358, 0.00863179/step Wall: 712.358, 0.00863179/step, 0.0407612 hours remaining, 3748.285156 MB of memory in use. ENERGY: 83000 1873.1035 10255.5394 6757.2048 88.5179 -67833.1859 -576.8969 0.0000 0.0000 21833.3891 -27602.3280 308.5863 -49435.7171 -27478.6612 309.6125 211.5536 223.9446 309784.1126 -40.0159 -39.8724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 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 LDB: ============= START OF LOAD BALANCING ============== 716.677 LDB: ============== END OF LOAD BALANCING =============== 716.677 LDB: =============== DONE WITH MIGRATION ================ 716.678 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 717.021 LDB: Largest compute 3204 load 0.038762 is 13.0% of average load 0.299191 LDB: Average compute 0.010230 is 3.4% of average load 0.299191 LDB: TIME 717.024 LOAD: AVG 0.299191 MAX 0.33081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 717.026 LOAD: AVG 0.299191 MAX 0.33081 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 717.029 LOAD: AVG 0.299191 MAX 0.315555 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 717.031 LDB: =============== DONE WITH MIGRATION ================ 717.033 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 55.1709 369.174 -363.596 369.174 -79.3743 155.18 -363.596 155.18 -209.184 GPRESSURE: 83500 -33.7747 253.962 -288.715 372.279 27.6682 15.4296 -337.347 62.0055 -176.819 PRESSAVG: 83500 -51.0971 21.088 -46.1942 21.088 -75.0444 -38.4821 -46.1942 -38.4821 7.85561 GPRESSAVG: 83500 -50.4743 21.7473 -45.7698 22.7928 -74.5315 -38.3445 -46.1889 -39.8994 7.45081 TIMING: 83500 CPU: 716.67, 0.00862367/step Wall: 716.67, 0.00862367/step, 0.0395252 hours remaining, 3748.285156 MB of memory in use. ENERGY: 83500 1858.0508 10334.9284 6821.2368 87.7917 -67728.0464 -723.5299 0.0000 0.0000 21866.6245 -27482.9441 309.0560 -49349.5686 -27285.0834 308.9967 -77.7959 -60.9751 310443.7512 -39.4286 -39.1850 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 -18.2288 -125.581 -302.944 -125.581 754.951 -336.357 -302.944 -336.357 -296.541 GPRESSURE: 84000 77.8264 -6.14345 -230.326 -170.081 625.822 -239.899 -154.708 -197.463 -260.308 PRESSAVG: 84000 -152.41 51.9628 39.0362 51.9628 -167.897 53.5001 39.0362 53.5001 -7.99661 GPRESSAVG: 84000 -152.252 52.7307 37.7433 51.4676 -168.418 53.974 38.8819 51.6583 -6.79366 TIMING: 84000 CPU: 720.974, 0.00860829/step Wall: 720.974, 0.00860829/step, 0.0382591 hours remaining, 3748.285156 MB of memory in use. ENERGY: 84000 1843.4582 10338.7948 6848.1162 67.0464 -67704.5502 -662.3562 0.0000 0.0000 21786.2801 -27483.2107 307.9205 -49269.4908 -27268.9641 308.1544 146.7271 147.7801 309520.0708 -109.4344 -109.1548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -140.19 156.412 -87.4032 156.412 -49.1372 331.516 -87.4032 331.516 140.147 GPRESSURE: 84500 -110.042 291.415 -100.123 47.7403 42.9592 257.127 7.12184 156.948 190.861 PRESSAVG: 84500 -39.2175 50.0917 5.99166 50.0917 -82.0269 78.3091 5.99166 78.3091 -3.54464 GPRESSAVG: 84500 -39.1294 50.7244 2.77421 50.0826 -81.9249 78.8632 7.41064 78.428 -5.27659 TIMING: 84500 CPU: 725.248, 0.00854712/step Wall: 725.248, 0.00854712/step, 0.0368001 hours remaining, 3748.285156 MB of memory in use. ENERGY: 84500 1858.2862 10382.3668 6892.6106 89.6407 -67854.2372 -628.0723 0.0000 0.0000 22045.1343 -27214.2710 311.5790 -49259.4053 -26933.3813 308.2159 -16.3934 41.2593 309235.8901 -41.5963 -42.1103 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 ============== 730.39 LDB: ============== END OF LOAD BALANCING =============== 730.39 LDB: =============== DONE WITH MIGRATION ================ 730.392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 730.733 LDB: Largest compute 732 load 0.040753 is 13.6% of average load 0.298854 LDB: Average compute 0.010208 is 3.4% of average load 0.298854 LDB: TIME 730.736 LOAD: AVG 0.298854 MAX 0.328186 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 730.738 LOAD: AVG 0.298854 MAX 0.328186 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 730.741 LOAD: AVG 0.298854 MAX 0.315159 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 730.744 LDB: =============== DONE WITH MIGRATION ================ 730.746 Info: useSync: 1 useProxySync: 0 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 85000 TO 310 KELVIN. PRESSURE: 85000 -748.723 89.2789 -38.3367 89.2789 -768.628 27.38 -38.3367 27.38 254.447 GPRESSURE: 85000 -591.112 -93.8901 -71.7777 237.172 -755.074 27.1688 -226.142 -108.422 253.701 PRESSAVG: 85000 -116.101 0.172967 38.0482 0.172967 -68.4395 48.8704 38.0482 48.8704 8.14314 GPRESSAVG: 85000 -114.811 0.283605 39.5911 0.781553 -69.8407 50.3253 39.3062 47.0663 7.05794 TIMING: 85000 CPU: 729.544, 0.00859168/step Wall: 729.544, 0.00859168/step, 0.0357987 hours remaining, 3748.285156 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 1912.2859 10372.4307 6916.6040 77.9972 -67531.4974 -737.6176 0.0000 0.0000 22019.8306 -26969.9666 311.2214 -48989.7972 -26793.3800 311.2244 -420.9683 -364.1619 311557.3366 -58.7993 -59.1979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 -203.79 -15.7192 90.0346 -15.7192 127.678 290.668 90.0346 290.668 -461.673 GPRESSURE: 85500 -173.28 56.2416 62.3731 31.1935 106.608 208.201 15.3265 311.174 -448.281 PRESSAVG: 85500 -90.1563 27.4358 40.1931 27.4358 -70.4246 -20.8631 40.1931 -20.8631 15.0584 GPRESSAVG: 85500 -88.9217 28.1082 41.6716 26.1936 -70.5348 -22.2893 40.019 -21.9382 16.5016 TIMING: 85500 CPU: 733.829, 0.00857059/step Wall: 733.829, 0.00857059/step, 0.0345204 hours remaining, 3748.285156 MB of memory in use. ENERGY: 85500 1854.1014 10452.4257 6896.2822 89.6745 -67593.8145 -900.4833 0.0000 0.0000 21758.3942 -27443.4199 307.5264 -49201.8141 -27394.2367 311.2732 -179.2616 -171.6509 309027.4956 -48.5075 -47.6517 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 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 86000 TO 310 KELVIN. PRESSURE: 86000 303.164 -98.5943 362.118 -98.5943 9.79183 35.0935 362.118 35.0935 -389.203 GPRESSURE: 86000 122.283 -40.8781 261.955 -39.642 125.292 -6.04903 275.965 53.362 -224.44 PRESSAVG: 86000 -32.4034 19.166 29.6728 19.166 5.06303 24.0826 29.6728 24.0826 -13.953 GPRESSAVG: 86000 -31.7325 15.7617 28.4301 19.8407 5.4459 23.9356 29.1266 25.7983 -14.7522 TIMING: 86000 CPU: 738.123, 0.00858788/step Wall: 738.123, 0.00858788/step, 0.0333973 hours remaining, 3748.285156 MB of memory in use. ENERGY: 86000 1875.4316 10305.6273 6885.5227 91.2495 -67745.7915 -741.1119 0.0000 0.0000 21942.2173 -27386.8549 310.1245 -49329.0722 -27247.5626 309.4278 -25.4157 7.7113 308581.2566 -13.7645 -13.6796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -287.78 -97.8279 -1.95702 -97.8279 150.114 -325.149 -1.95702 -325.149 474.344 GPRESSURE: 86500 -121.852 -122.255 9.45491 67.9796 134.334 -255.869 206.257 -201.91 398.368 PRESSAVG: 86500 35.4225 -9.93281 38.0946 -9.93281 -52.4652 -30.6763 38.0946 -30.6763 -2.13906 GPRESSAVG: 86500 36.2301 -9.74676 38.5027 -9.32619 -53.032 -29.0279 36.9592 -29.2012 -3.12194 TIMING: 86500 CPU: 742.395, 0.0085442/step Wall: 742.395, 0.0085442/step, 0.0320408 hours remaining, 3748.285156 MB of memory in use. ENERGY: 86500 1812.5002 10310.5124 6888.0749 80.9137 -67716.3540 -670.9618 0.0000 0.0000 22163.8515 -27131.4631 313.2570 -49295.3146 -26811.7527 309.8588 112.2258 136.9498 309682.2152 -6.3939 -6.6413 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 ============== 744.132 LDB: ============== END OF LOAD BALANCING =============== 744.132 LDB: =============== DONE WITH MIGRATION ================ 744.133 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 744.478 LDB: Largest compute 666 load 0.037633 is 12.5% of average load 0.300557 LDB: Average compute 0.010277 is 3.4% of average load 0.300557 LDB: TIME 744.481 LOAD: AVG 0.300557 MAX 0.327388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 744.484 LOAD: AVG 0.300557 MAX 0.327388 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 744.488 LOAD: AVG 0.300557 MAX 0.316921 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 744.49 LDB: =============== DONE WITH MIGRATION ================ 744.493 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 -436.02 -381.786 -406.311 -381.786 -534.317 -109.112 -406.311 -109.112 -267.057 GPRESSURE: 87000 -319.85 -516.727 -359.516 -265.346 -621.821 2.60511 -482.049 -225.31 -231.104 PRESSAVG: 87000 19.7305 52.231 37.9127 52.231 -3.66792 -19.4213 37.9127 -19.4213 -1.43365 GPRESSAVG: 87000 18.8614 54.8793 38.0427 50.6933 -2.67442 -19.0905 38.3627 -20.4708 -0.849796 TIMING: 87000 CPU: 746.713, 0.00863675/step Wall: 746.713, 0.00863675/step, 0.0311883 hours remaining, 3748.285156 MB of memory in use. ENERGY: 87000 1890.2941 10389.5020 6890.8912 84.9697 -67885.1679 -679.2558 0.0000 0.0000 21761.9650 -27546.8017 307.5768 -49308.7667 -27454.0595 310.7905 -412.4649 -390.9250 309274.7914 4.8763 5.1124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 620.001 45.8404 101.999 45.8404 255.412 -61.4847 101.999 -61.4847 1185.21 GPRESSURE: 87500 513.132 -18.7493 84.087 122.83 229.143 -125.585 -162.38 -179.951 1311.98 PRESSAVG: 87500 -2.19641 -22.9908 -3.11373 -22.9908 10.0472 7.26666 -3.11373 7.26666 29.2088 GPRESSAVG: 87500 -2.83811 -22.067 -2.58113 -22.7827 10.9348 5.41812 -2.82501 9.37888 29.2019 TIMING: 87500 CPU: 750.997, 0.00856758/step Wall: 750.997, 0.00856758/step, 0.0297485 hours remaining, 3748.285156 MB of memory in use. ENERGY: 87500 1812.8275 10400.1893 6890.1048 87.6129 -68089.1281 -444.9945 0.0000 0.0000 21875.7492 -27467.6389 309.1850 -49343.3881 -27350.0162 310.1226 686.8742 684.7521 309025.5802 12.3532 12.4329 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 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 REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 19.242 83.5639 -54.3731 83.5639 14.3896 -338.557 -54.3731 -338.557 -852.415 GPRESSURE: 88000 47.0242 58.8348 2.40054 -87.3768 23.625 -193.741 50.1837 -460.471 -825.658 PRESSAVG: 88000 38.4133 -17.5055 -1.6383 -17.5055 30.1925 -26.6775 -1.6383 -26.6775 7.46134 GPRESSAVG: 88000 38.6158 -20.2845 -3.06558 -16.2532 28.4365 -27.0779 -1.10345 -26.8983 6.55681 TIMING: 88000 CPU: 755.346, 0.00869846/step Wall: 755.346, 0.00869846/step, 0.0289949 hours remaining, 3748.285156 MB of memory in use. ENERGY: 88000 1849.4314 10447.4757 6874.4601 82.2232 -67708.2845 -739.7157 0.0000 0.0000 22170.0071 -27024.4026 313.3440 -49194.4098 -26849.1824 310.5383 -272.9278 -251.6695 309711.5503 25.3557 24.5364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 757.933 LDB: ============== END OF LOAD BALANCING =============== 757.933 LDB: =============== DONE WITH MIGRATION ================ 757.934 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 758.281 LDB: Largest compute 122 load 0.039526 is 13.2% of average load 0.298909 LDB: Average compute 0.010243 is 3.4% of average load 0.298909 LDB: TIME 758.285 LOAD: AVG 0.298909 MAX 0.326843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 758.286 LOAD: AVG 0.298909 MAX 0.326843 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 758.291 LOAD: AVG 0.298909 MAX 0.315087 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 758.294 LDB: =============== DONE WITH MIGRATION ================ 758.296 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -68.7698 64.061 75.9853 64.061 213.045 -13.2347 75.9853 -13.2347 -97.8726 GPRESSURE: 88500 242.837 153.421 8.58167 11.0052 162.979 66.9723 77.6458 46.2373 -286.757 PRESSAVG: 88500 37.3779 57.8909 23.3808 57.8909 64.4826 0.521802 23.3808 0.521802 -9.1626 GPRESSAVG: 88500 37.1875 55.7475 22.9162 59.8595 64.6869 0.000413172 24.1496 -0.0435474 -9.1103 TIMING: 88500 CPU: 759.619, 0.00854508/step Wall: 759.619, 0.00854508/step, 0.0272968 hours remaining, 3748.285156 MB of memory in use. ENERGY: 88500 1850.9857 10458.9080 6917.1670 69.6072 -67830.4652 -576.2815 0.0000 0.0000 22013.4772 -27096.6016 311.1316 -49110.0788 -26904.1054 310.6053 15.4676 39.6864 310672.0733 30.8993 30.9214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 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 -175.274 432.563 6.11619 432.563 -414.873 256.786 6.11619 256.786 38.4365 GPRESSURE: 89000 -204.266 364.269 -8.31063 283.276 -307.314 186.546 43.4276 187.908 36.8578 PRESSAVG: 89000 145.002 48.4519 73.1738 48.4519 11.4303 -0.553828 73.1738 -0.553828 11.1523 GPRESSAVG: 89000 147.161 48.01 70.8292 50.8139 11.0152 1.75037 73.7622 -1.96982 10.7333 TIMING: 89000 CPU: 763.907, 0.00857599/step Wall: 763.907, 0.00857599/step, 0.0262044 hours remaining, 3748.285156 MB of memory in use. ENERGY: 89000 1924.5000 10395.3534 6880.1716 80.9434 -67760.9662 -643.6260 0.0000 0.0000 22011.6803 -27111.9436 311.1062 -49123.6239 -26974.2049 311.4234 -183.9036 -158.2408 310436.1460 55.8614 56.3033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 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 REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -117.047 -79.1969 -45.0355 -79.1969 304.088 61.8632 -45.0355 61.8632 33.8663 GPRESSURE: 89500 -10.1348 -16.2822 -194.735 -38.3892 251.509 -61.0273 -24.8283 186.956 89.2388 PRESSAVG: 89500 101.177 63.3309 -17.596 63.3309 -0.246057 -22.4894 -17.596 -22.4894 7.45295 GPRESSAVG: 89500 100.04 63.2139 -17.9032 64.7769 -0.204177 -20.9997 -17.0945 -22.7741 9.55764 TIMING: 89500 CPU: 768.174, 0.0085348/step Wall: 768.174, 0.0085348/step, 0.0248932 hours remaining, 3748.285156 MB of memory in use. ENERGY: 89500 1880.7315 10449.8956 6905.2772 81.7735 -67638.9748 -705.7343 0.0000 0.0000 21876.9899 -27150.0415 309.2025 -49027.0313 -27010.6840 311.0208 73.6358 110.2042 310829.7688 36.1280 36.4644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 771.602 LDB: ============== END OF LOAD BALANCING =============== 771.602 LDB: =============== DONE WITH MIGRATION ================ 771.604 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 771.943 LDB: Largest compute 1312 load 0.037745 is 12.7% of average load 0.297385 LDB: Average compute 0.010233 is 3.4% of average load 0.297385 LDB: TIME 771.946 LOAD: AVG 0.297385 MAX 0.322359 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 771.948 LOAD: AVG 0.297385 MAX 0.322359 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 771.952 LOAD: AVG 0.297385 MAX 0.313585 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 771.954 LDB: =============== DONE WITH MIGRATION ================ 771.957 Info: useSync: 1 useProxySync: 0 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 90000 TO 310 KELVIN. PRESSURE: 90000 57.6042 48.0526 -144.212 48.0526 -864.582 -233.41 -144.212 -233.41 -346.308 GPRESSURE: 90000 -50.1757 102.712 21.4864 103.861 -744.172 -333.842 -297.463 -138.129 -410.644 PRESSAVG: 90000 -88.5038 74.8501 -17.4232 74.8501 -78.7319 -31.0733 -17.4232 -31.0733 -3.05186 GPRESSAVG: 90000 -88.8673 73.8441 -16.8656 75.7678 -78.3902 -29.7692 -17.0379 -30.8981 -3.52367 TIMING: 90000 CPU: 772.443, 0.00853717/step Wall: 772.443, 0.00853717/step, 0.0237144 hours remaining, 3748.285156 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 1847.9700 10391.6195 6825.4808 91.6382 -67589.6191 -812.2055 0.0000 0.0000 21936.3241 -27308.7919 310.0412 -49245.1161 -27151.0884 309.8899 -384.4286 -401.6636 311209.4236 -56.7625 -56.9270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 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 90500 TO 310 KELVIN. PRESSURE: 90500 284.878 22.013 52.833 22.013 35.3563 -78.3934 52.833 -78.3934 879.514 GPRESSURE: 90500 444.816 59.7639 -28.3753 -135.893 81.4905 -16.7212 -28.251 -26.2839 693.503 PRESSAVG: 90500 -47.1552 19.6778 32.5037 19.6778 -67.385 50.4467 32.5037 50.4467 3.00419 GPRESSAVG: 90500 -48.3809 20.4625 33.2903 19.3149 -67.1013 50.7496 33.9755 50.972 0.799582 TIMING: 90500 CPU: 776.679, 0.00847191/step Wall: 776.679, 0.00847191/step, 0.0223564 hours remaining, 3748.285156 MB of memory in use. ENERGY: 90500 1891.8842 10306.1385 6884.5454 89.6089 -67752.1502 -724.0934 0.0000 0.0000 21832.0942 -27471.9725 308.5680 -49304.0666 -27420.1672 308.4813 399.9162 406.6031 310597.1936 -37.1787 -38.2275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 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 REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 -321.645 17.3461 241.174 17.3461 -477.473 -283.934 241.174 -283.934 -272.927 GPRESSURE: 91000 -271.059 94.6196 205.942 -14.7052 -579.673 -214.346 159.551 -102.857 -207.86 PRESSAVG: 91000 49.7549 11.5345 -11.1464 11.5345 74.5902 22.3194 -11.1464 22.3194 -10.3367 GPRESSAVG: 91000 46.83 10.4162 -11.4054 13.4706 74.0079 22.3905 -8.80088 21.9056 -9.36245 TIMING: 91000 CPU: 780.93, 0.00850232/step Wall: 780.93, 0.00850232/step, 0.0212558 hours remaining, 3748.285156 MB of memory in use. ENERGY: 91000 1903.4061 10358.2130 6830.7624 90.7899 -67601.3474 -669.1998 0.0000 0.0000 21803.2865 -27284.0894 308.1608 -49087.3759 -27178.3576 310.2492 -357.3481 -352.8640 311505.2816 38.0028 37.1585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 785.203 LDB: ============== END OF LOAD BALANCING =============== 785.203 LDB: =============== DONE WITH MIGRATION ================ 785.204 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 785.541 LDB: Largest compute 3204 load 0.036933 is 12.4% of average load 0.296705 LDB: Average compute 0.010199 is 3.4% of average load 0.296705 LDB: TIME 785.544 LOAD: AVG 0.296705 MAX 0.323333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 785.546 LOAD: AVG 0.296705 MAX 0.323333 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 785.55 LOAD: AVG 0.296705 MAX 0.312516 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 785.553 LDB: =============== DONE WITH MIGRATION ================ 785.555 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 745.564 -249.378 -182.778 -249.378 -117.496 -114.459 -182.778 -114.459 259.611 GPRESSURE: 91500 740.649 -18.4514 -234.153 -294.238 83.6501 -132.84 -28.9467 103.159 251.505 PRESSAVG: 91500 79.1227 -5.83921 2.59181 -5.83921 -13.4311 21.7635 2.59181 21.7635 -25.6342 GPRESSAVG: 91500 79.1236 -5.77915 2.0703 -5.75585 -13.5413 22.8998 -0.201206 22.1251 -23.0279 TIMING: 91500 CPU: 785.233, 0.00860529/step Wall: 785.233, 0.00860529/step, 0.020318 hours remaining, 3748.285156 MB of memory in use. ENERGY: 91500 1827.0811 10257.5304 6850.8133 86.9479 -67678.8471 -707.3167 0.0000 0.0000 21783.3990 -27580.3921 307.8798 -49363.7911 -27449.3576 309.1923 295.8927 358.6016 310890.1635 13.3525 14.1848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 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 -443.663 -189.378 368.262 -189.378 188.275 -366.638 368.262 -366.638 -445.318 GPRESSURE: 92000 -431.132 -96.5816 513.145 -148.486 174.912 -491.67 473.523 -50.8661 -394.994 PRESSAVG: 92000 180.798 -54.5528 -25.1208 -54.5528 17.6586 2.8694 -25.1208 2.8694 -3.65745 GPRESSAVG: 92000 180.088 -56.3073 -26.0562 -52.6409 15.4439 3.50665 -24.67 1.14086 -1.86597 TIMING: 92000 CPU: 789.538, 0.00860967/step Wall: 789.538, 0.00860967/step, 0.0191326 hours remaining, 3748.285156 MB of memory in use. ENERGY: 92000 1848.2031 10185.0690 6876.2855 83.2574 -67796.7767 -718.7852 0.0000 0.0000 22010.2830 -27512.4639 311.0865 -49522.7469 -27304.1455 307.7688 -233.5688 -217.0714 310371.6609 64.9331 64.5553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 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 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 68.6656 191.948 124.558 191.948 -330.918 0.666081 124.558 0.666082 672.775 GPRESSURE: 92500 92.6923 374.137 -41.8826 68.1895 -169.891 -98.3789 14.7649 107.915 558.585 PRESSAVG: 92500 -61.5512 -66.8861 -22.7675 -66.8861 -83.9474 26.2996 -22.7675 26.2996 6.53583 GPRESSAVG: 92500 -62.7362 -69.5707 -19.2553 -66.8421 -83.259 25.8469 -26.5968 27.2677 8.42371 TIMING: 92500 CPU: 793.775, 0.00847389/step Wall: 793.775, 0.00847389/step, 0.0176539 hours remaining, 3748.285156 MB of memory in use. ENERGY: 92500 1858.2458 10307.7991 6857.0760 83.1261 -67711.2554 -519.8132 0.0000 0.0000 21982.9227 -27141.8989 310.6998 -49124.8216 -26936.0652 308.7674 136.8406 160.4618 310924.5908 -46.3209 -45.8572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 798.915 LDB: ============== END OF LOAD BALANCING =============== 798.915 LDB: =============== DONE WITH MIGRATION ================ 798.916 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 799.252 LDB: Largest compute 1312 load 0.037903 is 12.8% of average load 0.296716 LDB: Average compute 0.010187 is 3.4% of average load 0.296716 LDB: TIME 799.254 LOAD: AVG 0.296716 MAX 0.328894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 799.257 LOAD: AVG 0.296716 MAX 0.328894 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 799.259 LOAD: AVG 0.296716 MAX 0.312752 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 799.262 LDB: =============== DONE WITH MIGRATION ================ 799.264 Info: useSync: 1 useProxySync: 0 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 93000 TO 310 KELVIN. PRESSURE: 93000 79.8387 60.7969 -0.246513 60.7969 101.13 329.073 -0.246513 329.073 267.82 GPRESSURE: 93000 136.223 93.3422 102.468 244.664 54.2667 292.554 41.9148 190.679 248.927 PRESSAVG: 93000 -122.805 -54.6153 -50.9852 -54.6153 -43.6834 -29.7356 -50.9852 -29.7356 10.2364 GPRESSAVG: 93000 -124.677 -57.1137 -51.0446 -55.2749 -42.5291 -32.4208 -49.6886 -29.4335 11.7116 TIMING: 93000 CPU: 798.058, 0.00856795/step Wall: 798.058, 0.00856795/step, 0.0166599 hours remaining, 3748.285156 MB of memory in use. ENERGY: 93000 1856.8374 10350.9637 6858.1833 78.7452 -67451.2769 -795.0635 0.0000 0.0000 22008.6582 -27092.9524 311.0635 -49101.6107 -26750.9430 309.5058 149.5964 146.4723 311793.6854 -52.0840 -51.8317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 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 93500 TO 310 KELVIN. PRESSURE: 93500 -97.2909 -206.417 -145.207 -206.417 -501.167 57.4272 -145.207 57.4272 67.9183 GPRESSURE: 93500 -99.429 -120.597 -52.1694 -76.5031 -412.958 156.941 -193.401 -235.639 84.3894 PRESSAVG: 93500 -16.0481 0.237414 -14.302 0.237414 -2.45674 -11.1337 -14.302 -11.1337 17.9394 GPRESSAVG: 93500 -15.944 1.2184 -15.5172 1.86401 -1.41272 -12.0937 -15.4229 -12.0787 18.5627 TIMING: 93500 CPU: 802.298, 0.00847926/step Wall: 802.298, 0.00847926/step, 0.0153098 hours remaining, 3748.285156 MB of memory in use. ENERGY: 93500 1889.8884 10383.0855 6878.6109 87.3983 -67797.3712 -587.2060 0.0000 0.0000 22077.6452 -27067.9489 312.0385 -49145.5941 -26863.8803 309.5923 -176.8466 -142.6660 310710.3236 -0.1885 0.4020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 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 94000 TO 310 KELVIN. PRESSURE: 94000 212.424 -155.603 -72.3401 -155.603 35.7456 -137.924 -72.3401 -137.924 -102.206 GPRESSURE: 94000 73.9002 -59.9347 -62.2739 -215.908 174.598 -27.4126 -31.1745 -52.0097 10.96 PRESSAVG: 94000 22.2825 -22.0179 28.2855 -22.0179 -76.0051 -1.97057 28.2855 -1.97057 21.9614 GPRESSAVG: 94000 22.7954 -22.4209 27.0496 -19.8594 -76.9386 -3.29265 28.9014 -2.30341 22.2789 TIMING: 94000 CPU: 806.523, 0.00844919/step Wall: 806.523, 0.00844919/step, 0.014082 hours remaining, 3748.285156 MB of memory in use. ENERGY: 94000 1889.0183 10365.4412 6897.3662 87.1577 -67830.6724 -597.0234 0.0000 0.0000 21873.7399 -27314.9726 309.1566 -49188.7125 -27215.8108 310.7930 48.6542 86.4861 310776.1993 -10.5871 -10.6214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 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 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 248.81 -167.527 -516.269 -167.527 -228.168 210.221 -516.269 210.221 -471.903 GPRESSURE: 94500 245.964 -38.7192 -339.106 -213.975 -217.82 335.157 -297.879 206.484 -358.714 PRESSAVG: 94500 -66.2823 4.50034 15.6917 4.50034 -141.997 31.9678 15.6917 31.9678 25.6884 GPRESSAVG: 94500 -68.492 3.61476 17.9022 2.919 -141.245 31.0661 14.8074 32.6163 23.8639 TIMING: 94500 CPU: 810.739, 0.00843317/step Wall: 810.739, 0.00843317/step, 0.012884 hours remaining, 3748.285156 MB of memory in use. ENERGY: 94500 1891.2407 10274.5689 6821.2352 77.5376 -67818.6461 -558.9153 0.0000 0.0000 21847.9392 -27465.0398 308.7920 -49312.9790 -27214.4045 309.5337 -150.4202 -110.1901 309609.0507 -60.8637 -61.9575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 812.465 LDB: ============== END OF LOAD BALANCING =============== 812.465 LDB: =============== DONE WITH MIGRATION ================ 812.466 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 812.801 LDB: Largest compute 666 load 0.039082 is 13.1% of average load 0.298043 LDB: Average compute 0.010266 is 3.4% of average load 0.298043 LDB: TIME 812.804 LOAD: AVG 0.298043 MAX 0.324047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 812.806 LOAD: AVG 0.298043 MAX 0.324047 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 812.809 LOAD: AVG 0.298043 MAX 0.314389 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 812.812 LDB: =============== DONE WITH MIGRATION ================ 812.814 Info: useSync: 1 useProxySync: 0 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 95000 TO 310 KELVIN. PRESSURE: 95000 421.595 -424.876 -117.281 -424.876 426.841 -226.571 -117.281 -226.571 724.982 GPRESSURE: 95000 430.89 -416.68 -12.714 -339.063 459.585 -247.674 -3.62899 -225.344 681.61 PRESSAVG: 95000 50.5848 4.68412 8.94276 4.68412 -45.4098 45.3424 8.94276 45.3424 9.7876 GPRESSAVG: 95000 49.8744 5.0643 8.42089 5.67905 -45.8609 46.2018 8.13537 43.5499 9.30303 TIMING: 95000 CPU: 814.972, 0.00846542/step Wall: 814.972, 0.00846542/step, 0.0117575 hours remaining, 3748.285156 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 1890.5083 10323.7380 6836.6503 90.2944 -67901.9515 -560.1445 0.0000 0.0000 21919.1920 -27401.7130 309.7990 -49320.9050 -27327.1269 310.3211 524.4726 524.0282 308799.7231 4.9875 4.4388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 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 95500 TO 310 KELVIN. PRESSURE: 95500 -669.623 -376.688 418.987 -376.688 -259.377 124.717 418.987 124.717 -89.4499 GPRESSURE: 95500 -834.348 -543.816 462.077 -285.338 -154.506 55.6704 424.046 -40.0709 -57.237 PRESSAVG: 95500 117.38 -10.2016 19.5197 -10.2016 -107.79 14.6581 19.5197 14.6581 3.90156 GPRESSAVG: 95500 116.922 -12.3323 20.7416 -9.80776 -108.305 16.2774 18.0096 12.2437 4.80694 TIMING: 95500 CPU: 819.364, 0.00878446/step Wall: 819.364, 0.00878446/step, 0.0109806 hours remaining, 3748.285156 MB of memory in use. ENERGY: 95500 1878.1631 10294.6741 6933.9986 91.6069 -67887.3072 -760.5190 0.0000 0.0000 22113.1665 -27336.2170 312.5406 -49449.3835 -27115.2337 309.4534 -339.4834 -348.6970 309215.3283 4.4972 4.4748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 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 REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -60.2346 -203.788 447.008 -203.788 -371.981 51.5799 447.008 51.5799 260.132 GPRESSURE: 96000 -57.6432 -262.552 432.782 -111.552 -268.11 91.1483 504.411 -214.383 289.024 PRESSAVG: 96000 85.2362 -18.8684 43.8354 -18.8684 -56.8845 0.405544 43.8354 0.405544 17.6871 GPRESSAVG: 96000 86.0014 -21.1532 43.1756 -17.005 -56.1115 -0.0546273 43.182 -0.179121 18.8196 TIMING: 96000 CPU: 823.649, 0.00857053/step Wall: 823.649, 0.00857053/step, 0.00952281 hours remaining, 3748.285156 MB of memory in use. ENERGY: 96000 1814.0319 10359.4492 6938.8847 78.8998 -67760.2914 -697.2305 0.0000 0.0000 22155.8395 -27110.4168 313.1437 -49266.2563 -26797.2219 310.0423 -57.3612 -12.2428 309572.1660 15.3462 16.2365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 826.377 LDB: ============== END OF LOAD BALANCING =============== 826.377 LDB: =============== DONE WITH MIGRATION ================ 826.378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 826.715 LDB: Largest compute 2918 load 0.038627 is 13.0% of average load 0.297609 LDB: Average compute 0.010265 is 3.4% of average load 0.297609 LDB: TIME 826.718 LOAD: AVG 0.297609 MAX 0.321839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 826.72 LOAD: AVG 0.297609 MAX 0.321839 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 826.723 LOAD: AVG 0.297609 MAX 0.313433 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 826.726 LDB: =============== DONE WITH MIGRATION ================ 826.728 Info: useSync: 1 useProxySync: 0 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 96500 TO 310 KELVIN. PRESSURE: 96500 173.011 0.671075 -192.691 0.671075 -210.19 -165.06 -192.691 -165.06 80.1507 GPRESSURE: 96500 260.642 -104.65 -56.253 182.706 -238.381 -71.5143 -42.8964 -116.591 72.4096 PRESSAVG: 96500 122.875 -30.4573 47.4018 -30.4573 -140.506 -2.09579 47.4018 -2.09579 3.7652 GPRESSAVG: 96500 123.083 -31.4361 49.3995 -28.6318 -138.69 -0.543001 45.8188 -1.22343 4.93286 TIMING: 96500 CPU: 828.074, 0.00884907/step Wall: 828.074, 0.00884907/step, 0.00860326 hours remaining, 3748.285156 MB of memory in use. ENERGY: 96500 1840.6227 10380.9721 6844.8669 96.7457 -67726.8255 -693.8681 0.0000 0.0000 21786.1717 -27471.3146 307.9190 -49257.4863 -27349.8271 310.6594 14.3241 31.5568 309925.3167 -4.6222 -3.5580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 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 97000 TO 310 KELVIN. PRESSURE: 97000 -84.0721 319.13 -222.117 319.13 -111.269 -236.893 -222.117 -236.893 -54.4394 GPRESSURE: 97000 85.5011 165.654 -318.393 475.53 -233.816 -237.104 -138.733 -119.011 -92.0435 PRESSAVG: 97000 49.5123 31.6752 36.5856 31.6752 -99.4682 37.3195 36.5856 37.3195 6.87412 GPRESSAVG: 97000 47.908 31.2614 35.9952 32.5266 -100.621 35.2337 35.8624 39.4172 7.6413 TIMING: 97000 CPU: 832.337, 0.00852607/step Wall: 832.337, 0.00852607/step, 0.00710506 hours remaining, 3748.285156 MB of memory in use. ENERGY: 97000 1898.3776 10278.6265 6843.1422 84.3080 -67802.9516 -646.5209 0.0000 0.0000 21777.5140 -27567.5043 307.7966 -49345.0183 -27419.2064 308.3752 -83.2603 -80.1194 311513.6370 -14.3606 -15.0238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 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 REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 585.95 -152.785 214.59 -152.785 13.7353 95.0699 214.59 95.0699 94.6276 GPRESSURE: 97500 634.846 -95.3811 348.544 -79.7723 99.7511 268.485 137.221 73.6006 116.5 PRESSAVG: 97500 121.612 13.4575 -12.9454 13.4575 -59.5996 60.945 -12.9454 60.945 8.10688 GPRESSAVG: 97500 121.211 12.4017 -11.3908 13.2081 -60.7111 61.0404 -13.0028 59.9335 9.33495 TIMING: 97500 CPU: 836.59, 0.00850604/step Wall: 836.59, 0.00850604/step, 0.00590697 hours remaining, 3748.285156 MB of memory in use. ENERGY: 97500 1821.7063 10384.0147 6813.8993 87.5733 -67830.2847 -609.8690 0.0000 0.0000 22036.9457 -27296.0145 311.4633 -49332.9601 -27054.2709 310.3012 231.4377 283.6990 309731.6050 23.3732 23.2782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 840.006 LDB: ============== END OF LOAD BALANCING =============== 840.006 LDB: =============== DONE WITH MIGRATION ================ 840.007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 840.345 LDB: Largest compute 122 load 0.039855 is 13.4% of average load 0.296880 LDB: Average compute 0.010223 is 3.4% of average load 0.296880 LDB: TIME 840.347 LOAD: AVG 0.29688 MAX 0.320143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 840.35 LOAD: AVG 0.29688 MAX 0.320143 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 840.353 LOAD: AVG 0.29688 MAX 0.313052 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 840.356 LDB: =============== DONE WITH MIGRATION ================ 840.358 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 95.4422 -28.4626 280.466 -28.4626 -61.6907 72.2411 280.466 72.2411 573.699 GPRESSURE: 98000 -3.20704 83.3427 183.151 -159.661 96.6711 -119.226 126.915 116.277 666.102 PRESSAVG: 98000 19.1496 14.0812 10.9504 14.0812 -70.7556 39.6815 10.9504 39.6815 13.7228 GPRESSAVG: 98000 18.0016 14.0341 10.8778 17.7425 -70.9042 40.1009 10.6509 37.3805 15.49 TIMING: 98000 CPU: 840.838, 0.00849615/step Wall: 840.838, 0.00849615/step, 0.00472008 hours remaining, 3748.285156 MB of memory in use. ENERGY: 98000 1872.3553 10426.2840 6907.6478 81.5917 -67612.7155 -601.6516 0.0000 0.0000 22129.5166 -26796.9718 312.7717 -48926.4884 -26559.2803 309.9063 202.4835 253.1887 311112.4556 -12.6278 -12.4709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -53.7906 236.275 11.429 236.275 -428.776 155.318 11.429 155.318 -451.504 GPRESSURE: 98500 -112.883 196.355 3.58851 269.142 -272.187 239.462 129.732 153.515 -505.034 PRESSAVG: 98500 9.51634 19.0857 29.481 19.0857 -29.0499 -15.8104 29.481 -15.8104 6.00562 GPRESSAVG: 98500 9.14639 19.4539 29.8084 19.1792 -30.2486 -14.1607 29.8917 -16.7594 6.89001 TIMING: 98500 CPU: 845.057, 0.00843686/step Wall: 845.057, 0.00843686/step, 0.00351536 hours remaining, 3748.285156 MB of memory in use. ENERGY: 98500 1897.4306 10312.6556 6853.2066 87.1277 -67328.3386 -796.2815 0.0000 0.0000 21999.2439 -26974.9558 310.9304 -48974.1997 -26744.3505 311.1695 -311.3570 -296.7013 312070.2803 -4.5093 -4.7374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 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 99000 TO 310 KELVIN. PRESSURE: 99000 194.313 -142.379 36.8229 -142.379 -87.6955 -96.4352 36.8229 -96.4352 -72.7516 GPRESSURE: 99000 310.464 68.2425 214.882 -297.699 -252.361 -57.1939 3.0235 -173.911 -0.783532 PRESSAVG: 99000 41.9893 24.3022 -11.5788 24.3022 -2.36351 47.503 -11.5788 47.503 2.67899 GPRESSAVG: 99000 42.5201 26.8355 -11.3519 24.3462 -4.45846 47.1176 -9.53843 48.2442 3.82347 TIMING: 99000 CPU: 849.291, 0.00846913/step Wall: 849.291, 0.00846913/step, 0.00235254 hours remaining, 3748.285156 MB of memory in use. ENERGY: 99000 1855.4182 10339.9902 6875.2651 92.3980 -67674.3313 -509.2360 0.0000 0.0000 22024.9687 -26995.5271 311.2940 -49020.4958 -26798.2512 311.4487 11.2887 19.1063 311238.8028 14.1016 13.9617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 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 LDB: ============= START OF LOAD BALANCING ============== 853.573 LDB: ============== END OF LOAD BALANCING =============== 853.573 LDB: =============== DONE WITH MIGRATION ================ 853.574 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 853.91 LDB: Largest compute 3352 load 0.039258 is 13.2% of average load 0.297522 LDB: Average compute 0.010238 is 3.4% of average load 0.297522 LDB: TIME 853.913 LOAD: AVG 0.297522 MAX 0.325365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.29 MB LDB: TIME 853.916 LOAD: AVG 0.297522 MAX 0.325365 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3748.29 MB LDB: TIME 853.92 LOAD: AVG 0.297522 MAX 0.313614 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3748.29 MB LDB: ============== END OF LOAD BALANCING =============== 853.922 LDB: =============== DONE WITH MIGRATION ================ 853.925 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 -205.562 -21.4247 12.1015 -21.4247 -285.392 -358.85 12.1015 -358.85 527.239 GPRESSURE: 99500 -274.715 -136.566 -46.9451 85.5397 -196.445 -330.953 115.879 -138.221 553.632 PRESSAVG: 99500 116.728 -19.8694 21.263 -19.8694 18.91 17.3778 21.263 17.3778 5.21783 GPRESSAVG: 99500 114.258 -20.296 20.3133 -19.1744 17.8997 17.1313 22.7413 19.5129 5.88881 TIMING: 99500 CPU: 853.57, 0.00855669/step Wall: 853.57, 0.00855669/step, 0.00118843 hours remaining, 3754.285156 MB of memory in use. ENERGY: 99500 1820.4625 10417.3674 6934.4044 73.6831 -67654.2191 -624.3956 0.0000 0.0000 22100.8444 -26931.8530 312.3664 -49032.6973 -26743.9595 311.4406 12.0953 27.4904 310367.7654 46.9520 46.0155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 289.142 162.842 -117.386 162.842 439.336 164.196 -117.386 164.196 372.787 GPRESSURE: 100000 198.174 388.893 -14.5985 239.05 363.348 86.3987 -106.982 224.326 526.374 PRESSAVG: 100000 43.1483 -22.2825 16.3504 -22.2825 -29.8925 -58.2921 16.3504 -58.2921 -1.36022 GPRESSAVG: 100000 43.09 -20.3251 15.3659 -22.9261 -26.992 -57.4941 17.8477 -59.3453 -2.36218 TIMING: 100000 CPU: 857.856, 0.00857284/step Wall: 857.856, 0.00857284/step, 0 hours remaining, 3754.285156 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 1856.9901 10421.5349 6914.3742 93.8670 -67843.7304 -515.3332 0.0000 0.0000 21947.4769 -27124.8205 310.1988 -49072.2974 -26987.2802 311.6905 367.0880 362.6321 310421.8727 3.9652 4.5786 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: 859.684082 CPUTime: 859.684082 Memory: 3754.285156 MB End of program Application 6219026 resources: utime ~109679s, stime ~426s, Rss ~44848, inblocks ~108640, outblocks ~943257