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 nid00384 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.078048 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil1.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1394810777 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB mini.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.05365 Info: TIME FOR READING PDB FILE: 0.137879 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 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 = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 0.951266 g/cm^3 Info: ATOM DENSITY = 0.0980201 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 21.6869 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000392914 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.237519 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000464201 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000214815 s, 3322.04 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 0.00227073 -0.00483348 -0.0596437 Info: LARGEST PATCH (50) HAS 446 ATOMS Info: Startup phase 4 took 0.0245521 s, 3327.27 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 0.00693488 s, 3327.27 MB of memory in use Info: Startup phase 6 took 0.00584912 s, 3327.27 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.01144 s, 3327.27 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 0.00951004 s, 3327.27 MB of memory in use Info: Startup phase 9 took 0.000250816 s, 3327.27 MB of memory in use Info: Startup phase 10 took 7.60555e-05 s, 3327.27 MB of memory in use Info: Finished startup at 21.9841 s, 3327.27 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1439.64 -56.095 -64.412 -56.095 -1437.4 -72.6793 -64.412 -72.6793 -399.834 GPRESSURE: 0 -1182.38 -71.6458 -40.7599 -61.3291 -1186.31 17.2333 -43.8812 5.9585 -800.619 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 174.6985 2132.2982 5546.2133 9.0022 -83460.6491 2412.5341 0.0000 0.0000 21918.9023 -51267.0005 309.7471 -73185.9029 -51262.8195 309.7471 -1092.2887 -1056.4384 329585.6008 -1092.2887 -1056.4384 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 22.105 LDB: ============== END OF LOAD BALANCING =============== 22.1053 LDB: =============== DONE WITH MIGRATION ================ 22.1063 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22.5249 LDB: Largest compute 806 load 0.098286 is 43.8% of average load 0.224533 LDB: Average compute 0.009214 is 4.1% of average load 0.224533 LDB: Partitioning computes with target load 0.022453 LDB: Partitioning compute 136 with load 0.044733 by 2 LDB: Partitioning compute 1312 with load 0.072284 by 4 LDB: Partitioning compute 1316 with load 0.026398 by 2 LDB: Partitioning compute 1326 with load 0.022846 by 2 LDB: Partitioning compute 157 with load 0.042534 by 2 LDB: Partitioning compute 1774 with load 0.071426 by 4 LDB: Partitioning compute 159 with load 0.055834 by 3 LDB: Partitioning compute 1818 with load 0.078943 by 4 LDB: Partitioning compute 1822 with load 0.026509 by 2 LDB: Partitioning compute 1832 with load 0.026827 by 2 LDB: Partitioning compute 103 with load 0.052179 by 3 LDB: Partitioning compute 586 with load 0.072207 by 4 LDB: Partitioning compute 600 with load 0.030600 by 2 LDB: Partitioning compute 101 with load 0.056721 by 3 LDB: Partitioning compute 542 with load 0.084877 by 4 LDB: Partitioning compute 556 with load 0.030723 by 2 LDB: Partitioning compute 139 with load 0.048449 by 3 LDB: Partitioning compute 1378 with load 0.074492 by 4 LDB: Partitioning compute 1392 with load 0.026711 by 2 LDB: Partitioning compute 122 with load 0.053380 by 3 LDB: Partitioning compute 1004 with load 0.086932 by 4 LDB: Partitioning compute 1018 with load 0.026248 by 2 LDB: Partitioning compute 107 with load 0.053262 by 3 LDB: Partitioning compute 674 with load 0.082913 by 4 LDB: Partitioning compute 678 with load 0.025112 by 2 LDB: Partitioning compute 143 with load 0.059864 by 3 LDB: Partitioning compute 1466 with load 0.078384 by 4 LDB: Partitioning compute 1480 with load 0.029745 by 2 LDB: Partitioning compute 117 with load 0.053892 by 3 LDB: Partitioning compute 894 with load 0.075288 by 4 LDB: Partitioning compute 898 with load 0.024574 by 2 LDB: Partitioning compute 128 with load 0.022641 by 2 LDB: Partitioning compute 1136 with load 0.043498 by 2 LDB: Partitioning compute 164 with load 0.052204 by 3 LDB: Partitioning compute 1928 with load 0.082421 by 4 LDB: Partitioning compute 166 with load 0.050477 by 3 LDB: Partitioning compute 1972 with load 0.070111 by 4 LDB: Partitioning compute 88 with load 0.056188 by 3 LDB: Partitioning compute 256 with load 0.087671 by 4 LDB: Partitioning compute 260 with load 0.025564 by 2 LDB: Partitioning compute 270 with load 0.031646 by 2 LDB: Partitioning compute 152 with load 0.052647 by 3 LDB: Partitioning compute 1664 with load 0.079203 by 4 LDB: Partitioning compute 1668 with load 0.023238 by 2 LDB: Partitioning compute 109 with load 0.049819 by 3 LDB: Partitioning compute 718 with load 0.067244 by 3 LDB: Partitioning compute 722 with load 0.024188 by 2 LDB: Partitioning compute 732 with load 0.025106 by 2 LDB: Partitioning compute 112 with load 0.047382 by 3 LDB: Partitioning compute 784 with load 0.078625 by 4 LDB: Partitioning compute 96 with load 0.060003 by 3 LDB: Partitioning compute 432 with load 0.089957 by 5 LDB: Partitioning compute 436 with load 0.028919 by 2 LDB: Partitioning compute 446 with load 0.033419 by 2 LDB: Partitioning compute 130 with load 0.056938 by 3 LDB: Partitioning compute 1180 with load 0.080855 by 4 LDB: Partitioning compute 1184 with load 0.029222 by 2 LDB: Partitioning compute 1194 with load 0.028509 by 2 LDB: Partitioning compute 148 with load 0.060575 by 3 LDB: Partitioning compute 1576 with load 0.077838 by 4 LDB: Partitioning compute 91 with load 0.045990 by 3 LDB: Partitioning compute 322 with load 0.091041 by 5 LDB: Partitioning compute 326 with load 0.022787 by 2 LDB: Partitioning compute 336 with load 0.030177 by 2 LDB: Partitioning compute 151 with load 0.043555 by 2 LDB: Partitioning compute 1642 with load 0.062628 by 3 LDB: Partitioning compute 156 with load 0.051725 by 3 LDB: Partitioning compute 1752 with load 0.063195 by 3 LDB: Partitioning compute 125 with load 0.031233 by 2 LDB: Partitioning compute 1070 with load 0.052960 by 3 LDB: Partitioning compute 95 with load 0.059816 by 3 LDB: Partitioning compute 410 with load 0.095878 by 5 LDB: Partitioning compute 414 with load 0.025823 by 2 LDB: Partitioning compute 424 with load 0.030908 by 2 LDB: Partitioning compute 138 with load 0.056447 by 3 LDB: Partitioning compute 1356 with load 0.087444 by 4 LDB: Partitioning compute 1360 with load 0.026497 by 2 LDB: Partitioning compute 1370 with load 0.034353 by 2 LDB: Partitioning compute 116 with load 0.049440 by 3 LDB: Partitioning compute 872 with load 0.083873 by 4 LDB: Partitioning compute 876 with load 0.023669 by 2 LDB: Partitioning compute 886 with load 0.023176 by 2 LDB: Partitioning compute 167 with load 0.042572 by 2 LDB: Partitioning compute 1994 with load 0.056724 by 3 LDB: Partitioning compute 137 with load 0.061949 by 3 LDB: Partitioning compute 1334 with load 0.082262 by 4 LDB: Partitioning compute 1348 with load 0.032643 by 2 LDB: Partitioning compute 146 with load 0.024745 by 2 LDB: Partitioning compute 1532 with load 0.046548 by 3 LDB: Partitioning compute 154 with load 0.049432 by 3 LDB: Partitioning compute 1708 with load 0.079048 by 4 LDB: Partitioning compute 158 with load 0.056657 by 3 LDB: Partitioning compute 1796 with load 0.084384 by 4 LDB: Partitioning compute 1800 with load 0.028376 by 2 LDB: Partitioning compute 1810 with load 0.022906 by 2 LDB: Partitioning compute 160 with load 0.049694 by 3 LDB: Partitioning compute 1840 with load 0.067237 by 3 LDB: Partitioning compute 102 with load 0.054300 by 3 LDB: Partitioning compute 564 with load 0.086303 by 4 LDB: Partitioning compute 578 with load 0.032604 by 2 LDB: Partitioning compute 104 with load 0.045891 by 3 LDB: Partitioning compute 608 with load 0.062610 by 3 LDB: Partitioning compute 622 with load 0.027558 by 2 LDB: Partitioning compute 123 with load 0.059467 by 3 LDB: Partitioning compute 1026 with load 0.085706 by 4 LDB: Partitioning compute 1030 with load 0.023033 by 2 LDB: Partitioning compute 1040 with load 0.025178 by 2 LDB: Partitioning compute 111 with load 0.046047 by 3 LDB: Partitioning compute 762 with load 0.056061 by 3 LDB: Partitioning compute 766 with load 0.024241 by 2 LDB: Partitioning compute 776 with load 0.025402 by 2 LDB: Partitioning compute 84 with load 0.047898 by 3 LDB: Partitioning compute 168 with load 0.082496 by 4 LDB: Partitioning compute 182 with load 0.025299 by 2 LDB: Partitioning compute 144 with load 0.055268 by 3 LDB: Partitioning compute 1488 with load 0.081950 by 4 LDB: Partitioning compute 1492 with load 0.025618 by 2 LDB: Partitioning compute 1502 with load 0.030815 by 2 LDB: Partitioning compute 90 with load 0.044673 by 2 LDB: Partitioning compute 300 with load 0.055569 by 3 LDB: Partitioning compute 314 with load 0.022740 by 2 LDB: Partitioning compute 165 with load 0.057124 by 3 LDB: Partitioning compute 1950 with load 0.078606 by 4 LDB: Partitioning compute 1964 with load 0.024743 by 2 LDB: Partitioning compute 118 with load 0.049458 by 3 LDB: Partitioning compute 916 with load 0.066814 by 3 LDB: Partitioning compute 930 with load 0.023063 by 2 LDB: Partitioning compute 89 with load 0.055237 by 3 LDB: Partitioning compute 278 with load 0.073626 by 4 LDB: Partitioning compute 282 with load 0.025064 by 2 LDB: Partitioning compute 292 with load 0.027948 by 2 LDB: Partitioning compute 145 with load 0.050062 by 3 LDB: Partitioning compute 1510 with load 0.059345 by 3 LDB: Partitioning compute 1524 with load 0.029007 by 2 LDB: Partitioning compute 97 with load 0.048650 by 3 LDB: Partitioning compute 454 with load 0.058971 by 3 LDB: Partitioning compute 468 with load 0.027725 by 2 LDB: Partitioning compute 110 with load 0.047530 by 3 LDB: Partitioning compute 740 with load 0.066636 by 3 LDB: Partitioning compute 124 with load 0.064922 by 3 LDB: Partitioning compute 1048 with load 0.072643 by 4 LDB: Partitioning compute 1052 with load 0.023881 by 2 LDB: Partitioning compute 1062 with load 0.027891 by 2 LDB: Partitioning compute 153 with load 0.049404 by 3 LDB: Partitioning compute 1686 with load 0.063129 by 3 LDB: Partitioning compute 1690 with load 0.022623 by 2 LDB: Partitioning compute 131 with load 0.051396 by 3 LDB: Partitioning compute 1202 with load 0.075601 by 4 LDB: Partitioning compute 1216 with load 0.027100 by 2 LDB: Partitioning compute 105 with load 0.039751 by 2 LDB: Partitioning compute 630 with load 0.072727 by 4 LDB: Partitioning compute 132 with load 0.051864 by 3 LDB: Partitioning compute 1224 with load 0.076093 by 4 LDB: Partitioning compute 1228 with load 0.023898 by 2 LDB: Partitioning compute 1238 with load 0.032465 by 2 LDB: Partitioning compute 126 with load 0.051157 by 3 LDB: Partitioning compute 1092 with load 0.071084 by 4 LDB: Partitioning compute 1096 with load 0.023309 by 2 LDB: Partitioning compute 1106 with load 0.026814 by 2 LDB: Partitioning compute 134 with load 0.065063 by 3 LDB: Partitioning compute 1268 with load 0.087018 by 4 LDB: Partitioning compute 1272 with load 0.026912 by 2 LDB: Partitioning compute 1282 with load 0.029698 by 2 LDB: Partitioning compute 113 with load 0.062883 by 3 LDB: Partitioning compute 806 with load 0.098286 by 5 LDB: Partitioning compute 810 with load 0.027504 by 2 LDB: Partitioning compute 820 with load 0.030626 by 2 LDB: Partitioning compute 150 with load 0.051182 by 3 LDB: Partitioning compute 1620 with load 0.069345 by 4 LDB: Partitioning compute 147 with load 0.047397 by 3 LDB: Partitioning compute 1554 with load 0.088310 by 4 LDB: Partitioning compute 87 with load 0.042889 by 2 LDB: Partitioning compute 234 with load 0.071606 by 4 LDB: Partitioning compute 248 with load 0.027053 by 2 LDB: Partitioning compute 114 with load 0.056008 by 3 LDB: Partitioning compute 828 with load 0.069358 by 4 LDB: Partitioning compute 832 with load 0.026757 by 2 LDB: Partitioning compute 842 with load 0.025613 by 2 LDB: Partitioning compute 162 with load 0.044130 by 2 LDB: Partitioning compute 1884 with load 0.066898 by 3 LDB: Partitioning compute 86 with load 0.052917 by 3 LDB: Partitioning compute 212 with load 0.078447 by 4 LDB: Partitioning compute 216 with load 0.026526 by 2 LDB: Partitioning compute 226 with load 0.033828 by 2 LDB: Partitioning compute 133 with load 0.056694 by 3 LDB: Partitioning compute 1246 with load 0.093786 by 5 LDB: Partitioning compute 1250 with load 0.026447 by 2 LDB: Partitioning compute 1260 with load 0.030439 by 2 LDB: Partitioning compute 115 with load 0.050102 by 3 LDB: Partitioning compute 850 with load 0.066521 by 3 LDB: Partitioning compute 854 with load 0.023301 by 2 LDB: Partitioning compute 864 with load 0.022716 by 2 LDB: Partitioning compute 135 with load 0.053772 by 3 LDB: Partitioning compute 1290 with load 0.068267 by 4 LDB: Partitioning compute 1294 with load 0.024829 by 2 LDB: Partitioning compute 1304 with load 0.028291 by 2 LDB: Partitioning compute 141 with load 0.056347 by 3 LDB: Partitioning compute 1422 with load 0.093793 by 5 LDB: Partitioning compute 1426 with load 0.023361 by 2 LDB: Partitioning compute 1436 with load 0.032863 by 2 LDB: Partitioning compute 149 with load 0.053024 by 3 LDB: Partitioning compute 1598 with load 0.080150 by 4 LDB: Partitioning compute 1602 with load 0.026369 by 2 LDB: Partitioning compute 120 with load 0.056457 by 3 LDB: Partitioning compute 960 with load 0.096059 by 5 LDB: Partitioning compute 974 with load 0.028069 by 2 LDB: Partitioning compute 127 with load 0.048620 by 3 LDB: Partitioning compute 1114 with load 0.042900 by 2 LDB: Partitioning compute 1118 with load 0.024834 by 2 LDB: Partitioning compute 1128 with load 0.029210 by 2 LDB: Partitioning compute 93 with load 0.052163 by 3 LDB: Partitioning compute 366 with load 0.071358 by 4 LDB: Partitioning compute 370 with load 0.024206 by 2 LDB: Partitioning compute 380 with load 0.027481 by 2 LDB: Partitioning compute 155 with load 0.050580 by 3 LDB: Partitioning compute 1730 with load 0.075745 by 4 LDB: Partitioning compute 1734 with load 0.022600 by 2 LDB: Partitioning compute 99 with load 0.050709 by 3 LDB: Partitioning compute 498 with load 0.067575 by 4 LDB: Partitioning compute 512 with load 0.031629 by 2 LDB: Partitioning compute 92 with load 0.066064 by 3 LDB: Partitioning compute 344 with load 0.091977 by 5 LDB: Partitioning compute 348 with load 0.025787 by 2 LDB: Partitioning compute 358 with load 0.035522 by 2 LDB: Partitioning compute 94 with load 0.040576 by 2 LDB: Partitioning compute 388 with load 0.067627 by 4 LDB: Partitioning compute 108 with load 0.060663 by 3 LDB: Partitioning compute 696 with load 0.092556 by 5 LDB: Partitioning compute 700 with load 0.026205 by 2 LDB: Partitioning compute 710 with load 0.025389 by 2 LDB: Partitioning compute 119 with load 0.047279 by 3 LDB: Partitioning compute 938 with load 0.072881 by 4 LDB: Partitioning compute 98 with load 0.044086 by 2 LDB: Partitioning compute 476 with load 0.068684 by 4 LDB: Partitioning compute 490 with load 0.026152 by 2 LDB: Partitioning compute 161 with load 0.053828 by 3 LDB: Partitioning compute 1862 with load 0.079733 by 4 LDB: Partitioning compute 100 with load 0.049205 by 3 LDB: Partitioning compute 520 with load 0.081120 by 4 LDB: Partitioning compute 534 with load 0.029642 by 2 LDB: Partitioning compute 129 with load 0.050188 by 3 LDB: Partitioning compute 1158 with load 0.091507 by 5 LDB: Partitioning compute 1172 with load 0.026512 by 2 LDB: Partitioning compute 121 with load 0.062522 by 3 LDB: Partitioning compute 982 with load 0.089247 by 4 LDB: Partitioning compute 986 with load 0.027088 by 2 LDB: Partitioning compute 996 with load 0.030485 by 2 LDB: Partitioning compute 85 with load 0.055807 by 3 LDB: Partitioning compute 190 with load 0.085617 by 4 LDB: Partitioning compute 194 with load 0.027538 by 2 LDB: Partitioning compute 204 with load 0.029405 by 2 LDB: Partitioning compute 142 with load 0.055495 by 3 LDB: Partitioning compute 1444 with load 0.084258 by 4 LDB: Partitioning compute 1458 with load 0.028127 by 2 LDB: Partitioning compute 106 with load 0.045960 by 3 LDB: Partitioning compute 652 with load 0.067112 by 3 LDB: Partitioning compute 656 with load 0.026901 by 2 LDB: Partitioning compute 140 with load 0.052419 by 3 LDB: Partitioning compute 1400 with load 0.072856 by 4 LDB: Partitioning compute 1414 with load 0.026633 by 2 LDB: Partitioning compute 163 with load 0.047198 by 3 LDB: Partitioning compute 1906 with load 0.066236 by 3 LDB: Increased migratable compute count from 2352 to 2840 LDB: Largest unpartitionable compute is 0.015805 LDB: ============== END OF LOAD BALANCING =============== 22.5296 LDB: =============== DONE WITH MIGRATION ================ 22.5353 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0130765 s/step 0.075674 days/ns 3327.27 MB memory LDB: ============= START OF LOAD BALANCING ============== 22.6411 LDB: ============== END OF LOAD BALANCING =============== 22.6413 LDB: =============== DONE WITH MIGRATION ================ 22.6423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23.0665 LDB: Largest compute 718 load 0.024903 is 11.1% of average load 0.224972 LDB: Average compute 0.007630 is 3.4% of average load 0.224972 LDB: TIME 23.0694 LOAD: AVG 0.224972 MAX 0.4238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.27 MB LDB: TIME 23.0787 LOAD: AVG 0.224972 MAX 0.269896 PROXIES: TOTAL 1019 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3327.27 MB LDB: ============== END OF LOAD BALANCING =============== 23.0864 LDB: =============== DONE WITH MIGRATION ================ 23.0916 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131174 s/step 0.0759111 days/ns 3357.27 MB memory LDB: ============= START OF LOAD BALANCING ============== 23.4604 LDB: Largest compute 666 load 0.034275 is 11.9% of average load 0.288630 LDB: Average compute 0.009972 is 3.5% of average load 0.288630 LDB: TIME 23.4633 LOAD: AVG 0.28863 MAX 0.362387 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.27 MB LDB: TIME 23.4652 LOAD: AVG 0.28863 MAX 0.362387 PROXIES: TOTAL 1019 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3387.27 MB LDB: TIME 23.5082 LOAD: AVG 0.28863 MAX 0.304511 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3387.27 MB LDB: ============== END OF LOAD BALANCING =============== 23.513 LDB: =============== DONE WITH MIGRATION ================ 23.5158 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00924084 s/step 0.0534771 days/ns 3387.27 MB memory LDB: ============= START OF LOAD BALANCING ============== 23.8704 LDB: Largest compute 3120 load 0.034359 is 11.6% of average load 0.295597 LDB: Average compute 0.010076 is 3.4% of average load 0.295597 LDB: TIME 23.8735 LOAD: AVG 0.295597 MAX 0.345188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3393.27 MB LDB: TIME 23.8749 LOAD: AVG 0.295597 MAX 0.345188 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3393.27 MB LDB: TIME 23.8909 LOAD: AVG 0.295597 MAX 0.311853 PROXIES: TOTAL 1147 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3393.27 MB LDB: ============== END OF LOAD BALANCING =============== 23.8935 LDB: =============== DONE WITH MIGRATION ================ 23.8957 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0087711 s/step 0.0507587 days/ns 3393.27 MB memory Info: Benchmark time: 128 CPUs 0.00844745 s/step 0.0488857 days/ns 3393.27 MB memory Info: Benchmark time: 128 CPUs 0.00830305 s/step 0.0480501 days/ns 3393.27 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 0.005 seconds, 3561.805 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, 3561.805 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -1094.45 43.6641 -123.168 43.6641 -1329.72 -145.503 -123.168 -145.503 -558.357 GPRESSURE: 500 -938.268 24.4222 -332.85 147.169 -905.432 8.60845 -99.65 -274.3 -456.595 PRESSAVG: 500 -1001.21 -95.441 -33.4863 -95.441 -938.144 -15.8868 -33.4863 -15.8868 -22.9336 GPRESSAVG: 500 -999.626 -95.001 -34.0119 -96.3496 -935.063 -16.6493 -36.4729 -16.1323 -20.5676 TIMING: 500 CPU: 4.83938, 0.00958207/step Wall: 4.83938, 0.00958207/step, 0.264838 hours remaining, 3561.804688 MB of memory in use. ENERGY: 500 1562.9790 8663.3698 6597.0928 69.7023 -72004.5692 169.0501 0.0000 0.0000 22113.2221 -32829.1531 312.4931 -54942.3752 -30698.3927 211.9806 -994.1781 -766.7652 316027.8411 -654.0952 -651.7524 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, 3628.203 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, 3628.203 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -643.646 -212.554 266.776 -212.554 -881.685 40.4846 266.776 40.4846 -7.76495 GPRESSURE: 1000 -709.785 -308.065 181.039 -373.373 -646.449 36.5137 80.3314 129.935 33.0882 PRESSAVG: 1000 -546.183 -52.6853 -7.85378 -52.6853 -541.172 11.6883 -7.85378 11.6883 -13.6504 GPRESSAVG: 1000 -546.929 -54.7564 -6.48288 -51.9803 -541.853 12.53 -7.0751 11.5474 -12.4552 TIMING: 1000 CPU: 9.27456, 0.00887036/step Wall: 9.27456, 0.00887036/step, 0.243935 hours remaining, 3628.203125 MB of memory in use. ENERGY: 1000 1831.3795 9927.5905 6821.2748 73.7916 -68954.4416 -476.6662 0.0000 0.0000 21855.0134 -28922.0580 308.8442 -50777.0713 -28241.2685 287.0024 -511.0319 -441.0486 315785.4148 -367.0019 -367.0790 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 0.013 seconds, 3640.203 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, 3640.203 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 121.484 -17.9286 320.049 -17.9286 111.313 166.82 320.049 166.82 274.253 GPRESSURE: 1500 88.9254 -120.252 277.465 63.6519 209.424 241.153 435.574 133.818 315.32 PRESSAVG: 1500 -403.332 -26.3538 -51.2737 -26.3538 -422.162 66.9466 -51.2737 66.9466 7.57147 GPRESSAVG: 1500 -402.304 -26.5476 -49.5585 -27.7253 -422.475 68.8651 -50.0236 67.2036 7.96222 TIMING: 1500 CPU: 13.859, 0.00916896/step Wall: 13.859, 0.00916896/step, 0.250873 hours remaining, 3640.203125 MB of memory in use. ENERGY: 1500 1855.6312 10369.1265 6937.8269 83.8696 -68246.4251 -424.4879 0.0000 0.0000 22175.9190 -27248.5397 313.3791 -49424.4587 -26817.8026 303.1900 169.0167 204.5564 315468.8707 -272.6410 -272.2724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 37.8342 LDB: ============== END OF LOAD BALANCING =============== 37.8344 LDB: =============== DONE WITH MIGRATION ================ 37.8353 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38.2029 LDB: Largest compute 3074 load 0.039023 is 13.3% of average load 0.293457 LDB: Average compute 0.010029 is 3.4% of average load 0.293457 LDB: TIME 38.2059 LOAD: AVG 0.293457 MAX 0.366915 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3640.2 MB LDB: TIME 38.2073 LOAD: AVG 0.293457 MAX 0.366915 PROXIES: TOTAL 1147 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3640.2 MB LDB: TIME 38.2255 LOAD: AVG 0.293457 MAX 0.309461 PROXIES: TOTAL 1146 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3640.2 MB LDB: ============== END OF LOAD BALANCING =============== 38.2276 LDB: =============== DONE WITH MIGRATION ================ 38.2303 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, 3664.203 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3664.203 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 256.918 -125.418 95.7232 -125.418 -675.808 435.082 95.7232 435.082 83.692 GPRESSURE: 2000 161.099 -196.521 -15.2992 -200.7 -451.518 422.481 -42.6252 86.5288 72.4825 PRESSAVG: 2000 -333.578 -26.5089 -38.3776 -26.5089 -313.629 60.0197 -38.3776 60.0197 9.14135 GPRESSAVG: 2000 -333.507 -27.733 -37.5593 -27.6062 -313.462 59.8833 -40.5757 62.4893 10.5846 TIMING: 2000 CPU: 18.3097, 0.00890129/step Wall: 18.3097, 0.00890129/step, 0.242313 hours remaining, 3664.203125 MB of memory in use. ENERGY: 2000 1870.5095 10338.7796 6895.2505 84.9143 -67868.7248 -511.5950 0.0000 0.0000 22083.7639 -27107.1021 312.0768 -49190.8660 -26798.1172 310.0321 -111.7326 -72.6455 313856.6137 -212.6885 -212.1281 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 0.005 seconds, 3676.203 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, 3676.203 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -504.281 -635.606 -191.446 -635.606 -468.044 431.909 -191.446 431.909 -362.023 GPRESSURE: 2500 -469.521 -320.945 -181.065 -550.396 -456.134 528.377 139.458 384.154 -373.304 PRESSAVG: 2500 -147.007 59.9761 -102.574 59.9761 -239.038 75.987 -102.574 75.987 3.79747 GPRESSAVG: 2500 -147.956 60.1324 -102.012 59.6345 -239.102 75.1644 -102.647 74.9393 4.31517 TIMING: 2500 CPU: 22.5709, 0.00852246/step Wall: 22.5709, 0.00852246/step, 0.230817 hours remaining, 3676.203125 MB of memory in use. ENERGY: 2500 1840.7917 10365.0624 6905.3352 79.6755 -67581.3851 -751.1951 0.0000 0.0000 22033.9708 -27107.7446 311.3732 -49141.7154 -26838.2073 309.8878 -444.7829 -432.9860 313059.7801 -127.4160 -127.5809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 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, 3682.203 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 -437.683 12.9914 34.4051 12.9914 -141.555 115.194 34.4051 115.194 305.522 GPRESSURE: 3000 -209.305 33.0588 212.704 80.5678 -277.2 6.14543 -124.394 15.6578 295.732 PRESSAVG: 3000 -180.591 -80.2237 -51.3584 -80.2237 -211.665 -20.3276 -51.3584 -20.3276 -5.48259 GPRESSAVG: 3000 -182.007 -79.7283 -50.0639 -78.0767 -210.194 -24.0513 -53.1826 -19.3382 -6.54935 TIMING: 3000 CPU: 26.8638, 0.00858572/step Wall: 26.8638, 0.00858572/step, 0.231337 hours remaining, 3682.203125 MB of memory in use. ENERGY: 3000 1879.3619 10255.3007 6930.1413 100.6187 -67698.8039 -628.7336 0.0000 0.0000 21922.2494 -27239.8654 309.7944 -49162.1148 -27047.5321 309.2264 -91.2387 -63.5908 313542.6184 -132.5795 -132.9168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 51.5979 LDB: ============== END OF LOAD BALANCING =============== 51.5981 LDB: =============== DONE WITH MIGRATION ================ 51.599 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51.9408 LDB: Largest compute 1114 load 0.043844 is 14.8% of average load 0.296507 LDB: Average compute 0.010104 is 3.4% of average load 0.296507 LDB: TIME 51.9431 LOAD: AVG 0.296507 MAX 0.334999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.2 MB LDB: TIME 51.9456 LOAD: AVG 0.296507 MAX 0.334999 PROXIES: TOTAL 1146 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.2 MB LDB: TIME 51.9539 LOAD: AVG 0.296507 MAX 0.312799 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3682.2 MB LDB: ============== END OF LOAD BALANCING =============== 51.9561 LDB: =============== DONE WITH MIGRATION ================ 51.9584 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 0.003 seconds, 3688.203 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 -371.628 -210.685 126.615 -210.685 -184.54 -5.20471 126.615 -5.20471 431.287 GPRESSURE: 3500 -284.383 -191.676 151.804 -167.402 -301.094 -120.053 186.827 -274.323 475.027 PRESSAVG: 3500 -152.335 -48.3193 2.55291 -48.3193 -198.973 -30.1769 2.55291 -30.1769 -5.82004 GPRESSAVG: 3500 -154.793 -47.4763 3.46658 -47.7333 -201.361 -32.0216 3.03224 -32.6463 -6.15804 TIMING: 3500 CPU: 31.1992, 0.0086709/step Wall: 31.1992, 0.0086709/step, 0.232428 hours remaining, 3688.203125 MB of memory in use. ENERGY: 3500 1897.6050 10359.3975 6945.1005 78.6222 -67772.6531 -503.8752 0.0000 0.0000 21894.5801 -27101.2230 309.4034 -48995.8031 -26978.7440 310.5992 -41.6270 -36.8170 313526.2929 -119.0428 -120.7709 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 0.004 seconds, 3700.203 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 309.601 26.6622 148.285 26.6622 398.215 185.148 148.285 185.148 -174.657 GPRESSURE: 4000 280.227 -36.2525 134.477 132.934 408.642 236.235 130.592 115.743 -151.093 PRESSAVG: 4000 -115.891 -31.1063 41.4441 -31.1063 -113.768 -42.5475 41.4441 -42.5475 -7.41805 GPRESSAVG: 4000 -115.07 -33.7169 40.4183 -31.5724 -114.095 -43.5651 39.3177 -45.5349 -10.4046 TIMING: 4000 CPU: 35.5258, 0.00865308/step Wall: 35.5258, 0.00865308/step, 0.230749 hours remaining, 3700.203125 MB of memory in use. ENERGY: 4000 1875.9820 10354.4902 6875.5248 84.2341 -67617.2975 -555.9642 0.0000 0.0000 21862.8393 -27120.1913 308.9548 -48983.0306 -27046.7528 310.7593 177.7195 179.2585 312812.5430 -79.0257 -79.8567 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 0.004 seconds, 3706.203 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 -324.426 -89.405 227.248 -89.405 -337.384 -142.957 227.248 -142.957 645.136 GPRESSURE: 4500 -220.738 -163.305 216.637 -67.4038 -353.469 -280.64 216.783 -102.504 600.636 PRESSAVG: 4500 -84.0921 -22.3794 -20.5133 -22.3794 -153.216 34.3125 -20.5133 34.3125 4.36041 GPRESSAVG: 4500 -83.0562 -24.0108 -21.2977 -24.3338 -152.501 34.0613 -21.6795 34.4605 3.74728 TIMING: 4500 CPU: 39.9094, 0.00876726/step Wall: 39.9094, 0.00876726/step, 0.232576 hours remaining, 3706.203125 MB of memory in use. ENERGY: 4500 1885.3326 10352.2554 6828.4562 81.1184 -68093.9563 -456.4271 0.0000 0.0000 21918.2761 -27484.9447 309.7382 -49403.2208 -27383.0482 310.8711 -5.5580 8.8094 312853.5464 -77.6494 -77.2699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 65.4613 LDB: ============== END OF LOAD BALANCING =============== 65.4614 LDB: =============== DONE WITH MIGRATION ================ 65.4624 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65.8073 LDB: Largest compute 1136 load 0.041866 is 14.1% of average load 0.297119 LDB: Average compute 0.010159 is 3.4% of average load 0.297119 LDB: TIME 65.8104 LOAD: AVG 0.297119 MAX 0.335737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.2 MB LDB: TIME 65.812 LOAD: AVG 0.297119 MAX 0.335737 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3706.2 MB LDB: TIME 65.8191 LOAD: AVG 0.297119 MAX 0.313412 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3706.2 MB LDB: ============== END OF LOAD BALANCING =============== 65.8215 LDB: =============== DONE WITH MIGRATION ================ 65.8233 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, 3712.203 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 11.4088 61.0938 35.6171 61.0938 208.984 586.958 35.6171 586.958 -612.655 GPRESSURE: 5000 105.061 -10.1718 106.096 167.183 48.3527 559.695 24.8802 271.698 -443.172 PRESSAVG: 5000 -74.0026 -6.35527 17.6752 -6.35527 -135.544 29.7959 17.6752 29.7959 6.66944 GPRESSAVG: 5000 -76.0181 -6.7224 18.5743 -5.57855 -137.254 30.0361 14.1763 30.2051 5.29456 TIMING: 5000 CPU: 44.2541, 0.00868931/step Wall: 44.254, 0.00868931/step, 0.229301 hours remaining, 3712.203125 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 1924.1317 10262.1229 6849.7479 81.7410 -67823.1410 -589.2729 0.0000 0.0000 22141.6255 -27153.0449 312.8945 -49294.6704 -26986.1918 309.7201 -130.7540 -96.5861 312115.1589 -67.6258 -69.3258 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 -141.608 402.584 225.547 402.584 -121.878 -284.446 225.547 -284.446 752.981 GPRESSURE: 5500 -154.617 109.251 40.1796 328.823 -73.9152 -301.22 460.575 -248.611 793.442 PRESSAVG: 5500 -28.8953 -28.4931 66.3709 -28.4931 -170.891 63.4874 66.3709 63.4874 -3.76194 GPRESSAVG: 5500 -28.9375 -28.9492 66.46 -29.0261 -171.983 63.4692 66.9497 64.9372 -3.53613 TIMING: 5500 CPU: 48.5777, 0.00864725/step Wall: 48.5777, 0.00864725/step, 0.22699 hours remaining, 3724.203125 MB of memory in use. ENERGY: 5500 1870.7119 10342.9555 6903.6138 88.9770 -67669.3206 -494.8750 0.0000 0.0000 21965.4128 -26992.5246 310.4043 -48957.9374 -26882.7429 310.9589 163.1650 188.3032 313263.5918 -67.8495 -68.1523 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 -518.581 -144.993 -233.638 -144.993 228.873 579.045 -233.638 579.045 51.4079 GPRESSURE: 6000 -409.677 24.9066 -65.7421 -295.308 326.225 523.295 -253.284 273.953 -81.1879 PRESSAVG: 6000 -39.7665 4.02757 27.2629 4.02757 -103.269 16.0113 27.2629 16.0113 -4.46285 GPRESSAVG: 6000 -37.2578 5.33569 28.5542 2.47628 -103.51 13.9938 29.0352 16.7414 -6.48361 TIMING: 6000 CPU: 52.8738, 0.00859215/step Wall: 52.8737, 0.00859216/step, 0.224351 hours remaining, 3724.203125 MB of memory in use. ENERGY: 6000 1850.7057 10282.5359 6850.0804 74.3790 -67766.8054 -605.1338 0.0000 0.0000 21682.8623 -27631.3760 306.4115 -49314.2383 -27514.5356 309.5477 -79.4334 -54.8800 312616.1223 -49.1661 -49.0837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 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 REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -226.413 72.7624 14.1174 72.7624 -3.03 -77.9958 14.1174 -77.9958 467.228 GPRESSURE: 6500 -132.274 110.271 -19.5233 -69.8125 -74.8825 132.727 -4.26196 -195.866 520.689 PRESSAVG: 6500 -60.0423 -39.3494 -21.8844 -39.3494 -37.4447 88.5163 -21.8844 88.5163 8.8359 GPRESSAVG: 6500 -62.0869 -37.397 -22.0927 -39.3624 -39.0285 88.5428 -22.1266 87.0241 11.6085 TIMING: 6500 CPU: 57.2374, 0.00872721/step Wall: 57.2374, 0.00872721/step, 0.226665 hours remaining, 3736.203125 MB of memory in use. ENERGY: 6500 1778.6152 10326.8219 6900.2437 95.6228 -67830.8370 -488.4667 0.0000 0.0000 21898.5633 -27319.4368 309.4597 -49218.0000 -27204.2513 308.9715 79.2618 104.5110 313040.2996 -29.5503 -29.8356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 79.376 LDB: ============== END OF LOAD BALANCING =============== 79.3761 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79.3779 LDB: ============= START OF LOAD BALANCING ============== 79.7228 LDB: Largest compute 1136 load 0.042804 is 14.4% of average load 0.297547 LDB: Average compute 0.010119 is 3.4% of average load 0.297547 LDB: TIME 79.7259 LOAD: AVG 0.297547 MAX 0.332972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.2 MB LDB: TIME 79.7275 LOAD: AVG 0.297547 MAX 0.332972 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3736.2 MB LDB: TIME 79.7345 LOAD: AVG 0.297547 MAX 0.313915 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3736.2 MB LDB: ============== END OF LOAD BALANCING =============== 79.7365 LDB: =============== DONE WITH MIGRATION ================ 79.7392 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 280.573 40.0852 -51.1947 40.0852 -91.229 2.98024 -51.1947 2.98024 93.9648 GPRESSURE: 7000 191.007 82.308 -45.9481 -172.606 25.0281 212.371 -298.941 62.4545 182.17 PRESSAVG: 7000 -101.713 27.4902 -35.2073 27.4902 -95.0163 39.2294 -35.2073 39.2294 5.1355 GPRESSAVG: 7000 -101.911 27.6729 -36.0103 28.4942 -95.3539 40.619 -32.6961 38.7084 5.66554 TIMING: 7000 CPU: 61.5582, 0.00864166/step Wall: 61.5582, 0.00864166/step, 0.223243 hours remaining, 3736.203125 MB of memory in use. ENERGY: 7000 1912.3718 10396.4793 6824.4878 96.3110 -68150.0707 -276.2373 0.0000 0.0000 22037.1266 -27159.5314 311.4178 -49196.6580 -26874.4952 308.5512 94.4364 132.7353 313190.2461 -63.8645 -63.8666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 -529.784 195.636 -8.30008 195.636 337.442 126.129 -8.30008 126.129 -218.094 GPRESSURE: 7500 -531.206 -6.51179 31.6238 233.031 322.348 28.0418 -256.395 297.437 -153.011 PRESSAVG: 7500 -91.6539 -51.3343 -8.62178 -51.3343 -176.78 -11.0806 -8.62178 -11.0806 5.87478 GPRESSAVG: 7500 -92.094 -53.7134 -8.92798 -51.0261 -179.107 -11.0554 -8.52423 -12.3647 5.79114 TIMING: 7500 CPU: 65.8864, 0.00865652/step Wall: 65.8864, 0.00865651/step, 0.222424 hours remaining, 3736.203125 MB of memory in use. ENERGY: 7500 1820.8613 10271.9703 6880.5250 86.2859 -67851.5780 -576.2485 0.0000 0.0000 22072.0934 -27296.0906 311.9119 -49368.1840 -27048.5996 309.3272 -136.8122 -120.6233 312574.9795 -87.5199 -88.4699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 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 -46.8541 177.815 146.605 177.815 418.311 -4.36956 146.605 -4.36956 281.868 GPRESSURE: 8000 -153.272 57.3282 87.2636 121.216 334.362 -20.3701 189.505 125.46 483.851 PRESSAVG: 8000 -96.1961 4.53517 43.9777 4.53517 -147.292 41.7786 43.9777 41.7786 13.3629 GPRESSAVG: 8000 -96.3326 5.7758 43.7705 5.42549 -146.52 41.2804 44.5608 42.8299 13.4336 TIMING: 8000 CPU: 70.1825, 0.0085922/step Wall: 70.1825, 0.0085922/step, 0.219579 hours remaining, 3736.203125 MB of memory in use. ENERGY: 8000 1854.3662 10449.2754 6850.6462 82.4793 -67714.7760 -548.6865 0.0000 0.0000 22024.0019 -27002.6935 311.2323 -49026.6953 -26884.3253 311.3182 217.7750 221.6469 313310.2345 -76.7085 -76.4731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 93.1762 LDB: ============== END OF LOAD BALANCING =============== 93.1764 LDB: =============== DONE WITH MIGRATION ================ 93.178 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93.5188 LDB: Largest compute 1136 load 0.041567 is 14.0% of average load 0.296583 LDB: Average compute 0.010102 is 3.4% of average load 0.296583 LDB: TIME 93.522 LOAD: AVG 0.296583 MAX 0.325585 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.2 MB LDB: TIME 93.5237 LOAD: AVG 0.296583 MAX 0.325585 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3736.2 MB LDB: TIME 93.5317 LOAD: AVG 0.296583 MAX 0.312867 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3736.2 MB LDB: ============== END OF LOAD BALANCING =============== 93.5345 LDB: =============== DONE WITH MIGRATION ================ 93.5364 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 499.467 110.665 -274.048 110.665 -673.173 303.545 -274.048 303.545 252.569 GPRESSURE: 8500 502.586 65.5226 -405.486 125.204 -558.352 151.519 55.6197 141.576 212.168 PRESSAVG: 8500 -206.815 5.72901 22.8956 5.72901 -105.591 110.126 22.8956 110.126 10.2845 GPRESSAVG: 8500 -205.839 7.00241 21.8764 5.59979 -106.123 108.489 23.3426 113.212 9.63866 TIMING: 8500 CPU: 74.4735, 0.00858199/step Wall: 74.4735, 0.00858199/step, 0.218126 hours remaining, 3736.203125 MB of memory in use. ENERGY: 8500 1841.2155 10380.2700 6859.3531 90.8196 -67702.4552 -556.2483 0.0000 0.0000 21919.6492 -27167.3961 309.7576 -49087.0453 -27021.9155 311.3263 26.2879 52.1342 313091.5336 -100.7069 -100.7743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 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 61.0666 -270.122 562.281 -270.122 -592.368 527.194 562.281 527.194 28.7891 GPRESSURE: 9000 10.4679 -249.898 683.155 -333.392 -459.469 436.327 341.23 654.084 114.942 PRESSAVG: 9000 -97.0941 -29.1041 -15.9518 -29.1041 -68.2163 92.1969 -15.9518 92.1969 12.4349 GPRESSAVG: 9000 -96.4615 -29.4647 -16.6844 -28.5496 -68.5636 93.2344 -15.3663 92.9993 13.3819 TIMING: 9000 CPU: 78.747, 0.00854699/step Wall: 78.747, 0.00854699/step, 0.216049 hours remaining, 3742.203125 MB of memory in use. ENERGY: 9000 1825.5420 10444.4102 6865.0808 80.4834 -67741.9470 -401.0797 0.0000 0.0000 22015.1548 -26912.3554 311.1073 -48927.5102 -26661.7907 310.7107 -167.5042 -111.3531 314159.9624 -50.9585 -50.5477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 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 REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 -222.312 -346.177 -458.949 -346.177 67.0747 -286.719 -458.949 -286.719 374.356 GPRESSURE: 9500 -232.581 -404.606 -556.999 -253.534 68.9132 -299.613 -498.386 -399.982 434.094 PRESSAVG: 9500 -169.178 -17.8623 21.0552 -17.8623 -101.391 83.5135 21.0552 83.5135 -2.94447 GPRESSAVG: 9500 -167.979 -19.0053 19.1501 -17.563 -100.603 83.0373 19.3694 82.9572 -2.80825 TIMING: 9500 CPU: 83.0122, 0.00853038/step Wall: 83.0122, 0.00853039/step, 0.214444 hours remaining, 3742.203125 MB of memory in use. ENERGY: 9500 1874.4126 10471.5019 6861.4512 81.4111 -67507.6219 -698.2813 0.0000 0.0000 22065.4687 -26851.6578 311.8183 -48917.1265 -26554.8250 310.7501 73.0396 90.1421 312666.2562 -91.1711 -90.4634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 106.862 LDB: ============== END OF LOAD BALANCING =============== 106.862 LDB: =============== DONE WITH MIGRATION ================ 106.863 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107.205 LDB: Largest compute 1114 load 0.043416 is 14.6% of average load 0.296536 LDB: Average compute 0.010141 is 3.4% of average load 0.296536 LDB: TIME 107.207 LOAD: AVG 0.296536 MAX 0.337893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.2 MB LDB: TIME 107.209 LOAD: AVG 0.296536 MAX 0.337893 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.2 MB LDB: TIME 107.217 LOAD: AVG 0.296536 MAX 0.312806 PROXIES: TOTAL 1136 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3742.2 MB LDB: ============== END OF LOAD BALANCING =============== 107.219 LDB: =============== DONE WITH MIGRATION ================ 107.222 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 487.581 -408.026 282.846 -408.026 -603.596 -22.8407 282.846 -22.8407 -341.145 GPRESSURE: 10000 218.022 -457.676 327.016 -406.139 -520.888 -98.8302 217.174 -32.2391 -73.1095 PRESSAVG: 10000 -97.1601 -45.5682 20.4846 -45.5682 -71.0794 49.198 20.4846 49.198 -3.80564 GPRESSAVG: 10000 -95.6031 -44.972 22.4379 -45.3076 -70.8269 49.4826 18.8796 47.394 -5.51506 TIMING: 10000 CPU: 87.2972, 0.00856995/step Wall: 87.2972, 0.00856995/step, 0.214249 hours remaining, 3748.203125 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 1919.0648 10412.8783 6902.6939 86.9056 -67799.2913 -646.9588 0.0000 0.0000 21788.2587 -27336.4488 307.9009 -49124.7075 -27371.1267 311.9112 -152.3867 -125.3252 311195.1216 -57.3484 -57.3150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 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 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 650.273 -193.266 -487.463 -193.266 -97.5747 -169.558 -487.463 -169.558 141.316 GPRESSURE: 10500 561.21 -252.936 -355.292 -225.038 7.94991 -291.677 -359.508 -10.1248 174.127 PRESSAVG: 10500 -119.749 -108.043 32.7811 -108.043 -124.241 -9.19166 32.7811 -9.19166 16.4032 GPRESSAVG: 10500 -119.263 -109.5 32.6766 -107.255 -125.082 -9.5522 34.6377 -8.07522 17.9367 TIMING: 10500 CPU: 91.5773, 0.00856026/step Wall: 91.5773, 0.00856026/step, 0.212818 hours remaining, 3754.203125 MB of memory in use. ENERGY: 10500 1902.2631 10330.6289 6876.7259 86.9261 -67992.6936 -402.9679 0.0000 0.0000 21831.0434 -27368.0742 308.5055 -49199.1176 -27221.6876 309.4475 231.3379 247.7621 311542.6093 -75.8622 -75.4695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 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 417.968 105.925 -354.601 105.925 -43.2002 -264.08 -354.601 -264.08 707.475 GPRESSURE: 11000 298.103 -66.1468 -78.7696 -30.4405 71.5406 -239.877 -273.807 36.4912 737.725 PRESSAVG: 11000 -137.655 -61.259 -14.2415 -61.259 -125.1 0.845536 -14.2415 0.845536 0.782795 GPRESSAVG: 11000 -137.095 -62.2903 -14.7555 -61.9381 -123.081 3.24188 -15.1129 -1.19016 0.142576 TIMING: 11000 CPU: 95.865, 0.0085754/step Wall: 95.865, 0.0085754/step, 0.212003 hours remaining, 3754.203125 MB of memory in use. ENERGY: 11000 1871.3127 10419.7661 6876.3665 85.3256 -67891.7377 -441.2513 0.0000 0.0000 21909.7724 -27170.4458 309.6181 -49080.2182 -26942.1969 310.1045 360.7478 369.1228 312244.2872 -87.3239 -86.6780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 120.572 LDB: ============== END OF LOAD BALANCING =============== 120.572 LDB: =============== DONE WITH MIGRATION ================ 120.574 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 120.915 LDB: Largest compute 1114 load 0.044512 is 14.9% of average load 0.298340 LDB: Average compute 0.010177 is 3.4% of average load 0.298340 LDB: TIME 120.918 LOAD: AVG 0.29834 MAX 0.337311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.2 MB LDB: TIME 120.92 LOAD: AVG 0.29834 MAX 0.337311 PROXIES: TOTAL 1136 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3754.2 MB LDB: TIME 120.927 LOAD: AVG 0.29834 MAX 0.314614 PROXIES: TOTAL 1138 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3754.2 MB LDB: ============== END OF LOAD BALANCING =============== 120.93 LDB: =============== DONE WITH MIGRATION ================ 120.931 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 39.2448 -37.9831 79.7265 -37.9831 -174.689 -201.208 79.7265 -201.208 -426.414 GPRESSURE: 11500 39.2786 -29.2236 171.543 118.708 -215.806 -277.134 52.2327 93.7228 -352.97 PRESSAVG: 11500 -150.295 -59.2354 24.4915 -59.2354 -111.05 101.504 24.4915 101.504 0.852527 GPRESSAVG: 11500 -150.493 -58.4308 24.3815 -60.5538 -108.44 102.142 22.7439 101.405 -1.37169 TIMING: 11500 CPU: 100.163, 0.00859687/step Wall: 100.163, 0.00859687/step, 0.21134 hours remaining, 3766.203125 MB of memory in use. ENERGY: 11500 1844.0155 10396.7126 6940.6021 87.0216 -67932.6603 -529.4316 0.0000 0.0000 22009.9352 -27183.8049 311.0335 -49193.7401 -26920.2718 310.6710 -187.2860 -176.4991 311604.0022 -86.8309 -86.7684 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 -22.6935 -40.187 -366.639 -40.187 -189.238 107.655 -366.639 107.655 840.586 GPRESSURE: 12000 -186.389 25.3818 -414.139 -124.331 99.8558 87.6738 -518.639 208.445 802.704 PRESSAVG: 12000 -25.2908 -76.6491 18.0207 -76.6491 -0.881584 108.956 18.0207 108.956 17.0329 GPRESSAVG: 12000 -24.7378 -75.6238 16.3149 -77.3285 0.370519 109.151 16.8882 107.33 18.9595 TIMING: 12000 CPU: 104.426, 0.00852565/step Wall: 104.426, 0.00852565/step, 0.208405 hours remaining, 3772.203125 MB of memory in use. ENERGY: 12000 1876.8998 10299.0783 6888.5119 81.0838 -67813.4019 -576.6623 0.0000 0.0000 22042.8303 -27201.6601 311.4984 -49244.4904 -26994.8484 309.2600 209.5516 238.7236 311946.5286 -3.0465 -1.8026 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 -781.364 121.527 94.1628 121.527 -129.596 431.373 94.1628 431.373 -649.164 GPRESSURE: 12500 -723.651 21.8807 11.9995 7.10716 -10.6427 570.293 -102.283 342.358 -774.092 PRESSAVG: 12500 -40.5156 1.06953 -0.583211 1.06953 -56.8243 38.0635 -0.583211 38.0635 -5.23495 GPRESSAVG: 12500 -40.4568 -0.525058 0.127276 3.63578 -57.122 37.8759 -0.386197 36.9667 -5.75198 TIMING: 12500 CPU: 108.711, 0.00856984/step Wall: 108.711, 0.00856984/step, 0.208295 hours remaining, 3772.203125 MB of memory in use. ENERGY: 12500 1876.9532 10430.7637 6900.2091 78.8082 -67515.3009 -768.2597 0.0000 0.0000 22004.3763 -26992.4500 310.9550 -48996.8263 -26832.6461 310.8922 -520.0415 -502.7953 312166.5653 -34.1916 -34.4436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 134.288 LDB: ============== END OF LOAD BALANCING =============== 134.289 LDB: =============== DONE WITH MIGRATION ================ 134.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 134.63 LDB: Largest compute 3194 load 0.048555 is 16.2% of average load 0.298864 LDB: Average compute 0.010169 is 3.4% of average load 0.298864 LDB: TIME 134.633 LOAD: AVG 0.298864 MAX 0.328535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.2 MB LDB: TIME 134.635 LOAD: AVG 0.298864 MAX 0.328535 PROXIES: TOTAL 1138 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.2 MB LDB: TIME 134.64 LOAD: AVG 0.298864 MAX 0.315135 PROXIES: TOTAL 1135 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.2 MB LDB: ============== END OF LOAD BALANCING =============== 134.642 LDB: =============== DONE WITH MIGRATION ================ 134.644 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 -275.773 -308.989 -222.342 -308.989 317.391 -275.549 -222.342 -275.549 203.679 GPRESSURE: 13000 -89.0634 -42.2346 43.4119 -313.897 251.978 -313.212 -159.741 -292.543 167.493 PRESSAVG: 13000 -72.4613 -12.2966 31.6383 -12.2966 -122.709 -2.65075 31.6383 -2.65075 3.91068 GPRESSAVG: 13000 -72.3087 -12.1024 33.955 -12.9447 -121.542 -3.58682 31.659 -0.830121 4.00519 TIMING: 13000 CPU: 113.031, 0.00863957/step Wall: 113.031, 0.00863957/step, 0.20879 hours remaining, 3772.203125 MB of memory in use. ENERGY: 13000 1865.4289 10352.4218 6928.9939 74.8298 -67905.4262 -517.0223 0.0000 0.0000 21857.3258 -27343.4483 308.8769 -49200.7741 -27252.0065 310.2500 81.7656 110.1356 312645.0181 -63.7531 -63.2819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -572.513 -160.323 78.5377 -160.323 -540.316 118.638 78.5377 118.638 -981.745 GPRESSURE: 13500 -600.195 -109.172 66.358 -217.901 -536.158 27.9645 232.159 30.8515 -916.388 PRESSAVG: 13500 -76.8732 1.26726 97.69 1.26726 -153.751 -12.7866 97.69 -12.7866 16.603 GPRESSAVG: 13500 -78.9954 1.71382 96.8916 -1.34719 -152.152 -11.7281 98.3672 -10.7661 15.8277 TIMING: 13500 CPU: 117.295, 0.0085279/step Wall: 117.295, 0.0085279/step, 0.204906 hours remaining, 3772.332031 MB of memory in use. ENERGY: 13500 1856.9441 10258.8088 6900.1965 77.3798 -67715.1927 -604.4079 0.0000 0.0000 21856.2483 -27370.0232 308.8617 -49226.2715 -27280.5731 308.9201 -698.1912 -684.2466 312604.8402 -71.3406 -71.7731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 -221.736 164.217 -425.128 164.217 118.104 264.008 -425.128 264.008 -346.208 GPRESSURE: 14000 -93.0133 32.7957 -594.202 -17.5879 51.7145 66.449 -365.281 405.789 -365.497 PRESSAVG: 14000 -87.4203 -21.4504 107.158 -21.4504 -178.488 -41.4879 107.158 -41.4879 -4.99118 GPRESSAVG: 14000 -86.0269 -20.9984 106.741 -21.6094 -179.633 -42.494 107.377 -41.3836 -3.8806 TIMING: 14000 CPU: 121.745, 0.00890024/step Wall: 121.745, 0.00890024/step, 0.212617 hours remaining, 3772.332031 MB of memory in use. ENERGY: 14000 1824.8748 10281.5743 6842.3540 75.6958 -67683.1816 -558.7810 0.0000 0.0000 21884.6869 -27332.7766 309.2636 -49217.4636 -27202.1453 308.9959 -149.9468 -135.5985 312554.5457 -90.2999 -89.8468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 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 58.481 286.207 288.182 286.207 -227.945 42.4578 288.182 42.4578 136.133 GPRESSURE: 14500 24.2819 354.106 274.542 132.757 -263.629 123.261 55.699 -12.5296 208.935 PRESSAVG: 14500 -67.9083 -11.5626 13.3772 -11.5626 -173.155 11.5974 13.3772 11.5974 -3.4767 GPRESSAVG: 14500 -68.194 -12.9999 13.5257 -13.1724 -173.228 13.8149 12.7822 10.6886 -3.60397 TIMING: 14500 CPU: 126.136, 0.00878191/step Wall: 126.136, 0.00878191/step, 0.20857 hours remaining, 3772.332031 MB of memory in use. ENERGY: 14500 1843.7886 10285.2487 6907.1960 72.4735 -67516.4152 -699.6982 0.0000 0.0000 21914.8562 -27192.5505 309.6899 -49107.4067 -27015.6452 309.2904 -11.1105 -10.1375 311945.8420 -81.5134 -81.6753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 148.271 LDB: ============== END OF LOAD BALANCING =============== 148.271 LDB: =============== DONE WITH MIGRATION ================ 148.272 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 148.617 LDB: Largest compute 1136 load 0.047295 is 15.8% of average load 0.299553 LDB: Average compute 0.010191 is 3.4% of average load 0.299553 LDB: TIME 148.619 LOAD: AVG 0.299553 MAX 0.330889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.33 MB LDB: TIME 148.622 LOAD: AVG 0.299553 MAX 0.330889 PROXIES: TOTAL 1135 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.33 MB LDB: TIME 148.626 LOAD: AVG 0.299553 MAX 0.316044 PROXIES: TOTAL 1134 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.33 MB LDB: ============== END OF LOAD BALANCING =============== 148.628 LDB: =============== DONE WITH MIGRATION ================ 148.631 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 23.6567 -275.976 530.323 -275.976 533.271 328.447 530.323 328.447 -16.688 GPRESSURE: 15000 90.6742 -69.4817 428.772 -444.506 530.338 317.362 309.013 152.678 -133.744 PRESSAVG: 15000 56.4084 -13.4313 24.3324 -13.4313 -10.5959 8.45741 24.3324 8.45741 1.25705 GPRESSAVG: 15000 55.8807 -13.0204 23.9982 -15.1403 -9.65239 6.87976 21.8877 9.32588 0.593048 TIMING: 15000 CPU: 130.474, 0.00867665/step Wall: 130.474, 0.00867664/step, 0.204865 hours remaining, 3772.332031 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 1910.3643 10459.4842 6873.2571 79.9628 -67619.3986 -530.4041 0.0000 0.0000 21984.8394 -26841.8948 310.6789 -48826.7343 -26680.7322 311.4130 180.0798 162.4228 310900.7632 15.6899 15.6071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -151.493 -269.785 -87.3638 -269.785 -483.887 131.403 -87.3638 131.403 465.702 GPRESSURE: 15500 -29.6373 -131.881 -8.85523 -276.802 -460.763 55.1113 -143.404 -44.6486 501.578 PRESSAVG: 15500 59.1811 -45.2626 14.2114 -45.2626 36.3899 53.4953 14.2114 53.4953 1.33461 GPRESSAVG: 15500 59.6184 -43.3557 12.9672 -43.8267 35.2756 54.1213 16.2939 53.6883 -0.21726 TIMING: 15500 CPU: 134.896, 0.00884259/step Wall: 134.896, 0.00884259/step, 0.207555 hours remaining, 3772.332031 MB of memory in use. ENERGY: 15500 1860.5515 10314.9979 6889.0465 100.6360 -67743.8983 -570.6430 0.0000 0.0000 21934.1912 -27215.1181 309.9631 -49149.3093 -27058.2587 311.3171 -56.5593 3.7260 310146.6323 32.3019 31.5589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 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 63.3168 -186.452 258.496 -186.452 576.822 294.126 258.496 294.126 39.6208 GPRESSURE: 16000 63.2737 -254.815 310.078 -295.821 552.309 261.083 344.327 256.478 146.112 PRESSAVG: 16000 53.0241 -32.7317 -28.1238 -32.7317 -12.6866 63.8074 -28.1238 63.8074 -3.32568 GPRESSAVG: 16000 50.9627 -32.963 -28.8779 -34.1878 -12.4029 62.8858 -25.7136 64.3311 -4.53127 TIMING: 16000 CPU: 139.198, 0.00860554/step Wall: 139.198, 0.00860554/step, 0.200796 hours remaining, 3772.332031 MB of memory in use. ENERGY: 16000 1864.9805 10474.7428 6898.6592 88.9015 -67905.1151 -590.6419 0.0000 0.0000 22035.2058 -27133.2672 311.3906 -49168.4730 -26924.5951 311.3114 226.5866 253.8981 310207.8272 12.3373 11.3429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 162.197 LDB: ============== END OF LOAD BALANCING =============== 162.197 LDB: =============== DONE WITH MIGRATION ================ 162.198 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 162.545 LDB: Largest compute 3194 load 0.047185 is 15.7% of average load 0.300237 LDB: Average compute 0.010217 is 3.4% of average load 0.300237 LDB: TIME 162.548 LOAD: AVG 0.300237 MAX 0.33419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.33 MB LDB: TIME 162.55 LOAD: AVG 0.300237 MAX 0.33419 PROXIES: TOTAL 1134 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.33 MB LDB: TIME 162.556 LOAD: AVG 0.300237 MAX 0.31667 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3772.33 MB LDB: ============== END OF LOAD BALANCING =============== 162.559 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 162.562 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 -263.814 236.806 213.465 236.806 -563.819 36.6876 213.465 36.6876 -447.607 GPRESSURE: 16500 -193.423 226.847 243.191 178.649 -559.612 127.69 32.5391 308.515 -494.439 PRESSAVG: 16500 18.2003 -29.7981 14.7415 -29.7981 -30.5817 63.4339 14.7415 63.4339 -2.96339 GPRESSAVG: 16500 19.2623 -31.0629 14.308 -30.1858 -29.6297 62.7483 16.742 63.0876 -5.31245 TIMING: 16500 CPU: 143.514, 0.00863087/step Wall: 143.514, 0.00863087/step, 0.200188 hours remaining, 3772.332031 MB of memory in use. ENERGY: 16500 1921.6549 10407.0430 6912.2616 72.9083 -67527.2851 -763.7217 0.0000 0.0000 21839.1787 -27137.9603 308.6205 -48977.1389 -26972.5434 310.3503 -425.0801 -415.8244 310406.7366 -5.1149 -5.2266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -541.636 -127.472 53.9137 -127.472 -63.9599 24.3549 53.9137 24.3549 85.6296 GPRESSURE: 17000 -435.744 -32.7885 262.371 -240.643 -224.068 34.8497 16.0193 117.407 177.003 PRESSAVG: 17000 -22.1289 -33.5709 -31.6652 -33.5709 -8.61969 53.766 -31.6652 53.766 -3.47184 GPRESSAVG: 17000 -22.1385 -34.141 -32.3256 -31.4678 -7.54602 53.4592 -32.5278 55.1612 -5.23942 TIMING: 17000 CPU: 147.8, 0.00857198/step Wall: 147.8, 0.00857199/step, 0.197632 hours remaining, 3772.332031 MB of memory in use. ENERGY: 17000 1903.3819 10426.5461 6932.8718 86.0400 -67507.3348 -800.1813 0.0000 0.0000 21744.3836 -27214.2928 307.2809 -48958.6763 -27242.5644 311.2118 -173.3221 -160.9362 310964.1088 -11.4068 -11.6413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 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 -329.115 -26.081 45.3845 -26.081 293.099 247.65 45.3845 247.65 -11.8846 GPRESSURE: 17500 -303.375 -57.1222 -3.87334 65.2333 315.442 270.01 109.504 375.79 -73.2093 PRESSAVG: 17500 5.70657 36.8146 -58.1389 36.8146 -51.5471 67.0928 -58.1389 67.0928 22.219 GPRESSAVG: 17500 5.53082 35.1259 -59.5521 34.4646 -53.1032 68.4405 -57.4432 66.1331 22.6265 TIMING: 17500 CPU: 152.055, 0.00851079/step Wall: 152.055, 0.00851079/step, 0.195039 hours remaining, 3778.332031 MB of memory in use. ENERGY: 17500 1916.3704 10403.4837 6795.2747 83.8651 -68040.3563 -518.4683 0.0000 0.0000 21963.8123 -27396.0185 310.3817 -49359.8308 -27233.5308 310.2519 -15.9668 -20.3809 310856.0041 -7.8738 -8.3153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 175.891 LDB: ============== END OF LOAD BALANCING =============== 175.891 LDB: =============== DONE WITH MIGRATION ================ 175.892 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 176.233 LDB: Largest compute 1136 load 0.046710 is 15.6% of average load 0.299349 LDB: Average compute 0.010203 is 3.4% of average load 0.299349 LDB: TIME 176.236 LOAD: AVG 0.299349 MAX 0.326914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.33 MB LDB: TIME 176.238 LOAD: AVG 0.299349 MAX 0.326914 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.33 MB LDB: TIME 176.243 LOAD: AVG 0.299349 MAX 0.315678 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.33 MB LDB: ============== END OF LOAD BALANCING =============== 176.246 LDB: =============== DONE WITH MIGRATION ================ 176.247 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 17.8163 -265.247 -87.9721 -265.247 283.865 144.064 -87.9721 144.064 -259.306 GPRESSURE: 18000 175.859 -205.47 -16.5023 -293.881 208.243 177.207 -149.651 90.2025 -334.741 PRESSAVG: 18000 -33.1309 -9.54392 0.506797 -9.54392 10.2703 19.6126 0.506797 19.6126 3.14807 GPRESSAVG: 18000 -32.2355 -8.00093 1.58117 -8.46882 10.304 19.1648 -1.75519 18.702 2.25479 TIMING: 18000 CPU: 156.334, 0.00855703/step Wall: 156.334, 0.00855703/step, 0.19491 hours remaining, 3784.332031 MB of memory in use. ENERGY: 18000 1895.2154 10530.6593 6865.8673 85.6391 -67679.2512 -617.1090 0.0000 0.0000 21899.4366 -27019.5425 309.4720 -48918.9791 -26897.0386 311.1018 14.1249 16.4536 310507.2990 -6.5708 -6.5589 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 -299.466 -80.1664 219.427 -80.1664 401.611 16.2253 219.427 16.2253 -695.496 GPRESSURE: 18500 -293.31 -86.1614 361.505 12.9534 313.659 70.7837 117.725 -94.6716 -548.391 PRESSAVG: 18500 -184.821 -5.36916 58.501 -5.36916 -30.1518 45.5202 58.501 45.5202 -4.19738 GPRESSAVG: 18500 -185.752 -6.00017 58.1452 -6.08723 -31.1047 47.5345 57.8658 43.9616 -3.89082 TIMING: 18500 CPU: 160.603, 0.00853823/step Wall: 160.603, 0.00853823/step, 0.193296 hours remaining, 3784.332031 MB of memory in use. ENERGY: 18500 1929.0281 10434.3455 6866.4157 88.7027 -67426.1007 -977.2968 0.0000 0.0000 21945.1934 -27139.7122 310.1186 -49084.9055 -26974.9089 311.8938 -197.7836 -176.0140 309986.3885 -73.0567 -73.5824 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 241.598 195.685 451.442 195.685 26.3172 -113.864 451.442 -113.864 78.335 GPRESSURE: 19000 110.029 77.8182 549.487 44.3852 59.5411 -105.594 518.587 169.056 155.206 PRESSAVG: 19000 35.2674 -38.2964 33.8057 -38.2964 -62.6912 3.24733 33.8057 3.24733 6.85401 GPRESSAVG: 19000 33.5376 -39.6071 34.353 -38.7175 -61.1752 3.2334 33.1356 5.03068 8.96773 TIMING: 19000 CPU: 164.89, 0.00857499/step Wall: 164.89, 0.00857499/step, 0.192937 hours remaining, 3784.332031 MB of memory in use. ENERGY: 19000 1873.0623 10401.9463 6823.2566 78.9589 -67831.9104 -676.8525 0.0000 0.0000 21991.7403 -27339.7986 310.7764 -49331.5389 -27255.8620 311.5988 115.4169 108.2589 311432.5734 -6.8566 -6.2233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 189.582 LDB: ============== END OF LOAD BALANCING =============== 189.582 LDB: =============== DONE WITH MIGRATION ================ 189.583 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 189.926 LDB: Largest compute 3194 load 0.045919 is 15.3% of average load 0.299845 LDB: Average compute 0.010240 is 3.4% of average load 0.299845 LDB: TIME 189.928 LOAD: AVG 0.299845 MAX 0.329663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.33 MB LDB: TIME 189.931 LOAD: AVG 0.299845 MAX 0.329663 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3784.33 MB LDB: TIME 189.938 LOAD: AVG 0.299845 MAX 0.316302 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3784.33 MB LDB: ============== END OF LOAD BALANCING =============== 189.94 LDB: =============== DONE WITH MIGRATION ================ 189.942 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 -256.105 -296.977 29.9815 -296.977 448.846 58.6314 29.9815 58.6314 25.8316 GPRESSURE: 19500 -4.48117 -238.568 -78.1744 -129.341 473.423 50.9256 -99.4582 69.8446 -125.05 PRESSAVG: 19500 -82.2764 -23.6181 10.5849 -23.6181 -25.3712 12.0637 10.5849 12.0637 8.47992 GPRESSAVG: 19500 -83.2679 -23.1839 10.5779 -25.5087 -23.6056 11.1781 11.3393 10.7759 8.22741 TIMING: 19500 CPU: 169.177, 0.00857353/step Wall: 169.177, 0.00857353/step, 0.191714 hours remaining, 3784.332031 MB of memory in use. ENERGY: 19500 1878.3871 10444.8595 6839.1164 78.5519 -67753.9707 -758.5777 0.0000 0.0000 22068.8478 -27202.7856 311.8660 -49271.6334 -26923.5647 309.7267 72.8576 114.6306 309889.7786 -33.0559 -32.8820 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 643.84 338.312 -153.127 338.312 111.115 198.594 -153.127 198.594 265.652 GPRESSURE: 20000 479.069 468.418 -162.502 10.7667 269.545 168.876 24.4323 282.644 298.204 PRESSAVG: 20000 34.0228 -1.31204 40.5318 -1.31204 -10.2861 -5.31851 40.5318 -5.31851 0.0347168 GPRESSAVG: 20000 35.2319 -1.56898 38.7985 -1.18956 -11.2046 -6.9672 39.8412 -1.67059 2.54223 TIMING: 20000 CPU: 173.404, 0.00845297/step Wall: 173.404, 0.00845296/step, 0.187844 hours remaining, 3790.332031 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 1910.7734 10395.9416 6932.4220 88.7842 -68251.9650 -452.5586 0.0000 0.0000 21819.9746 -27556.6278 308.3491 -49376.6025 -27419.1287 310.0809 340.2021 348.9397 309409.0114 7.9238 8.8565 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 416.943 167.171 -232.774 167.171 -4.45581 399.601 -232.774 399.601 -796.852 GPRESSURE: 20500 247.998 125.882 -213.064 151.88 128.865 424.909 -184.096 383.542 -650.559 PRESSAVG: 20500 123.626 15.7241 -3.99821 15.7241 31.6079 -0.33295 -3.99821 -0.33295 -7.36886 GPRESSAVG: 20500 124.041 17.2274 -4.03272 17.0613 29.3982 -2.79749 -2.96111 0.825871 -6.21421 TIMING: 20500 CPU: 177.698, 0.00858917/step Wall: 177.698, 0.00858917/step, 0.189677 hours remaining, 3790.332031 MB of memory in use. ENERGY: 20500 1890.3460 10248.1906 6884.7276 81.8601 -67886.6552 -648.2001 0.0000 0.0000 22017.8100 -27411.9210 311.1448 -49429.7310 -27186.9816 309.8452 -128.1215 -91.2320 309477.2759 49.2882 49.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 203.236 LDB: ============== END OF LOAD BALANCING =============== 203.236 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.238 LDB: ============= START OF LOAD BALANCING ============== 203.579 LDB: Largest compute 1136 load 0.046501 is 15.4% of average load 0.302128 LDB: Average compute 0.010299 is 3.4% of average load 0.302128 LDB: TIME 203.582 LOAD: AVG 0.302128 MAX 0.332955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.33 MB LDB: TIME 203.584 LOAD: AVG 0.302128 MAX 0.332955 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3790.33 MB LDB: TIME 203.59 LOAD: AVG 0.302128 MAX 0.318629 PROXIES: TOTAL 1134 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3790.33 MB LDB: ============== END OF LOAD BALANCING =============== 203.592 LDB: =============== DONE WITH MIGRATION ================ 203.595 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 49.472 248.839 496.277 248.839 -164.199 194.06 496.277 194.06 229.494 GPRESSURE: 21000 21.7181 303.965 432.319 118.513 -149.04 34.6868 105.781 270.568 301.037 PRESSAVG: 21000 137.1 7.00071 -22.862 7.00071 88.0701 93.9985 -22.862 93.9985 12.1583 GPRESSAVG: 21000 137.928 7.71127 -24.7128 8.12557 88.3576 92.9645 -24.2512 95.0279 10.6975 TIMING: 21000 CPU: 181.985, 0.00857362/step Wall: 181.985, 0.00857362/step, 0.188143 hours remaining, 3790.332031 MB of memory in use. ENERGY: 21000 1867.1238 10499.8529 6884.0343 87.7397 -67909.0235 -627.5294 0.0000 0.0000 21972.3916 -27225.4106 310.5030 -49197.8022 -27004.0793 310.2588 38.2557 57.9053 309221.7703 79.1096 78.9944 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 198.6 -25.521 136.141 -25.521 -400.019 -26.1422 136.141 -26.1422 -338.825 GPRESSURE: 21500 -7.10726 30.7772 23.4233 -168.466 -319.933 110.151 118.77 118.598 -210.919 PRESSAVG: 21500 74.5345 36.2552 -29.9726 36.2552 8.0846 28.3256 -29.9726 28.3256 2.26091 GPRESSAVG: 21500 75.6388 35.8164 -29.1543 36.752 8.43281 30.455 -31.3997 30.9187 2.02583 TIMING: 21500 CPU: 186.25, 0.00852967/step Wall: 186.25, 0.00852966/step, 0.185994 hours remaining, 3796.332031 MB of memory in use. ENERGY: 21500 1926.2735 10439.8658 6903.3966 90.1140 -67962.7460 -579.1209 0.0000 0.0000 21882.9338 -27299.2832 309.2388 -49182.2170 -27188.9775 311.3404 -180.0812 -179.3200 309270.8196 28.2934 28.6992 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 -139.449 -250.16 -97.3793 -250.16 77.6963 124.358 -97.3793 124.358 -69.4802 GPRESSURE: 22000 -290.173 -203.595 49.2131 -280.022 341.387 34.128 -91.7349 0.530006 -48.013 PRESSAVG: 22000 -69.9021 36.5747 -39.3911 36.5747 -35.9815 20.1982 -39.3911 20.1982 3.79606 GPRESSAVG: 22000 -70.095 36.4436 -41.493 37.0988 -35.6971 19.8976 -37.9448 19.8552 2.19885 TIMING: 22000 CPU: 190.56, 0.00862014/step Wall: 190.56, 0.00862014/step, 0.18677 hours remaining, 3796.332031 MB of memory in use. ENERGY: 22000 1822.9140 10524.3640 6868.6584 93.7600 -67991.8430 -687.4827 0.0000 0.0000 21974.7025 -27394.9268 310.5356 -49369.6294 -27173.9017 309.4219 -43.7442 1.0669 308972.0342 -34.0292 -34.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 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 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 16.9142 -113.559 -92.5298 -113.559 9.67436 142.34 -92.5298 142.34 182.27 GPRESSURE: 22500 54.2208 -42.6715 -95.1903 -107.421 -42.5396 11.1446 -8.52354 23.9765 205.588 PRESSAVG: 22500 115.745 21.2433 14.8414 21.2433 35.9331 -52.5857 14.8414 -52.5857 -4.73326 GPRESSAVG: 22500 116.909 21.0695 14.4609 21.637 33.6829 -53.267 14.9444 -52.42 -5.8522 TIMING: 22500 CPU: 194.858, 0.00859601/step Wall: 194.858, 0.00859601/step, 0.185053 hours remaining, 3796.332031 MB of memory in use. ENERGY: 22500 1842.1018 10289.9250 6906.4234 73.3132 -68177.4065 -532.0576 0.0000 0.0000 22004.7941 -27592.9067 310.9609 -49597.7007 -27425.8122 309.0632 69.6196 72.4229 309362.5586 48.9816 48.2464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 216.993 LDB: ============== END OF LOAD BALANCING =============== 216.994 LDB: =============== DONE WITH MIGRATION ================ 216.994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 217.34 LDB: Largest compute 3194 load 0.046522 is 15.4% of average load 0.301788 LDB: Average compute 0.010244 is 3.4% of average load 0.301788 LDB: TIME 217.343 LOAD: AVG 0.301788 MAX 0.337278 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.33 MB LDB: TIME 217.346 LOAD: AVG 0.301788 MAX 0.337278 PROXIES: TOTAL 1134 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3796.33 MB LDB: TIME 217.351 LOAD: AVG 0.301788 MAX 0.318401 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3796.33 MB LDB: ============== END OF LOAD BALANCING =============== 217.353 LDB: =============== DONE WITH MIGRATION ================ 217.355 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 -147.536 44.5793 242.162 44.5793 73.9754 202.684 242.162 202.684 -225.395 GPRESSURE: 23000 -175.598 177.039 315.031 127.781 -20.6543 203.297 181.646 157.482 10.1735 PRESSAVG: 23000 74.1038 -26.4483 -5.18543 -26.4483 -35.7709 -31.3243 -5.18543 -31.3243 19.0262 GPRESSAVG: 23000 72.8517 -27.1803 -4.92297 -29.3043 -36.3051 -32.5787 -4.26746 -31.1171 20.7634 TIMING: 23000 CPU: 199.178, 0.00863921/step Wall: 199.178, 0.00863921/step, 0.184783 hours remaining, 3796.332031 MB of memory in use. ENERGY: 23000 1890.5040 10319.3600 6847.7519 72.1751 -67874.7783 -478.7966 0.0000 0.0000 22234.2773 -26989.5066 314.2038 -49223.7839 -26641.5109 309.4087 -99.6519 -62.0261 310005.0030 19.1197 19.1033 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 -309.011 -51.8493 -257.073 -51.8493 15.1938 -186.426 -257.073 -186.426 21.82 GPRESSURE: 23500 -278.691 -161.256 -234.479 28.2449 29.2153 -237.004 -360.091 -218.508 56.9959 PRESSAVG: 23500 14.2595 -19.6126 6.00777 -19.6126 48.7923 -17.75 6.00777 -17.75 14.024 GPRESSAVG: 23500 13.426 -22.0659 5.04618 -16.9487 48.5414 -17.257 3.71363 -18.2632 14.0259 TIMING: 23500 CPU: 203.517, 0.00867826/step Wall: 203.517, 0.00867826/step, 0.184413 hours remaining, 3796.332031 MB of memory in use. ENERGY: 23500 1833.4507 10377.4537 6851.9991 82.6160 -67670.6992 -742.6113 0.0000 0.0000 21932.4407 -27335.3504 309.9384 -49267.7911 -27171.4279 311.1221 -90.6658 -64.1599 311252.3904 25.6919 25.3311 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 671.645 -128.779 -96.735 -128.779 130.133 -140.713 -96.735 -140.713 1142.21 GPRESSURE: 24000 550.564 -64.2453 -47.9954 -177.071 239.003 -259.314 -100.055 -75.7211 1215.43 PRESSAVG: 24000 -35.3604 -15.0721 24.3907 -15.0721 7.84773e-05 -22.6027 24.3907 -22.6027 1.31184 GPRESSAVG: 24000 -34.6875 -13.8571 22.8988 -14.873 1.84695 -20.9135 25.2043 -23.8288 2.17446 TIMING: 24000 CPU: 207.812, 0.00859104/step Wall: 207.812, 0.00859104/step, 0.181366 hours remaining, 3796.332031 MB of memory in use. ENERGY: 24000 1813.0131 10291.5080 6908.4682 99.6049 -68266.5263 -491.1831 0.0000 0.0000 21916.9975 -27728.1176 309.7202 -49645.1151 -27519.1062 308.8760 647.9956 668.3311 309491.8522 -11.3495 -10.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 230.798 LDB: ============== END OF LOAD BALANCING =============== 230.798 LDB: =============== DONE WITH MIGRATION ================ 230.799 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 231.144 LDB: Largest compute 3194 load 0.051893 is 17.3% of average load 0.300476 LDB: Average compute 0.010249 is 3.4% of average load 0.300476 LDB: TIME 231.148 LOAD: AVG 0.300476 MAX 0.327344 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.33 MB LDB: TIME 231.15 LOAD: AVG 0.300476 MAX 0.327344 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3796.33 MB LDB: TIME 231.155 LOAD: AVG 0.300476 MAX 0.316764 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3796.33 MB LDB: ============== END OF LOAD BALANCING =============== 231.158 LDB: =============== DONE WITH MIGRATION ================ 231.16 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 344.72 -175.796 -172.811 -175.796 -186.559 -171.305 -172.811 -171.305 1010.95 GPRESSURE: 24500 296.399 -244.306 -348.294 -106.927 -115.934 -94.6152 -311.727 -172.024 1019.99 PRESSAVG: 24500 -22.6331 -72.499 32.7054 -72.499 -4.66172 5.85666 32.7054 5.85666 7.13737 GPRESSAVG: 24500 -21.2308 -73.7152 31.7122 -74.0662 -4.43594 6.70946 32.151 3.7229 6.35621 TIMING: 24500 CPU: 212.102, 0.00857903/step Wall: 212.102, 0.00857903/step, 0.179921 hours remaining, 3796.332031 MB of memory in use. ENERGY: 24500 1799.7638 10328.6266 6862.1081 93.9181 -67863.5363 -585.1376 0.0000 0.0000 21941.0096 -27423.2477 310.0595 -49364.2573 -27202.4378 308.7554 389.7049 400.1510 310738.9552 -6.7192 -6.4368 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 502.087 270.596 103.756 270.596 141.418 48.0599 103.756 48.0599 750.45 GPRESSURE: 25000 536.667 219.83 161.464 274.565 309.466 -84.1213 168.005 -26.9777 641.244 PRESSAVG: 25000 -7.80195 -26.0048 -31.7169 -26.0048 -21.688 14.205 -31.7169 14.205 -3.91209 GPRESSAVG: 25000 -7.85901 -27.189 -30.852 -26.374 -21.5711 12.0864 -31.3524 14.7302 -3.23588 TIMING: 25000 CPU: 216.366, 0.00852888/step Wall: 216.366, 0.00852888/step, 0.177685 hours remaining, 3796.332031 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 1887.3675 10346.0614 6867.6505 80.4211 -67897.3541 -620.8957 0.0000 0.0000 21927.1697 -27409.5796 309.8639 -49336.7493 -27190.1304 309.6600 464.6520 495.7922 310842.2679 -11.1340 -10.8887 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 -83.3956 -33.6079 65.3059 -33.6079 -132.237 -484.688 65.3059 -484.688 -512.843 GPRESSURE: 25500 -37.3715 -73.0761 -152.728 82.8583 -117.996 -207.779 48.6941 -256.422 -458.681 PRESSAVG: 25500 -32.3001 -37.4107 -30.294 -37.4107 8.86187 -4.94572 -30.294 -4.94572 4.14843 GPRESSAVG: 25500 -32.6437 -39.2391 -30.3131 -40.1572 10.041 -4.64419 -31.7366 -5.85981 3.36334 TIMING: 25500 CPU: 220.65, 0.00856841/step Wall: 220.65, 0.00856841/step, 0.177318 hours remaining, 3796.332031 MB of memory in use. ENERGY: 25500 1830.7276 10362.0425 6863.1178 77.5683 -67644.7754 -753.2615 0.0000 0.0000 22056.8265 -27207.7542 311.6962 -49264.5807 -26987.4740 310.3170 -242.8253 -204.6828 311626.6886 -6.4299 -6.4131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 244.491 LDB: ============== END OF LOAD BALANCING =============== 244.491 LDB: =============== DONE WITH MIGRATION ================ 244.492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 244.834 LDB: Largest compute 3194 load 0.048345 is 16.2% of average load 0.298996 LDB: Average compute 0.010159 is 3.4% of average load 0.298996 LDB: TIME 244.836 LOAD: AVG 0.298996 MAX 0.328778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.33 MB LDB: TIME 244.839 LOAD: AVG 0.298996 MAX 0.328778 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3796.33 MB LDB: TIME 244.843 LOAD: AVG 0.298996 MAX 0.315418 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3796.33 MB LDB: ============== END OF LOAD BALANCING =============== 244.846 LDB: =============== DONE WITH MIGRATION ================ 244.848 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 -285.459 -205.482 7.75859 -205.482 -288.374 -388.105 7.75859 -388.105 -334.85 GPRESSURE: 26000 -202.264 -92.9589 12.4607 -222.37 -224.341 -224.873 34.0231 -461.167 -362.273 PRESSAVG: 26000 -116.015 -80.2016 -26.0897 -80.2016 47.822 -55.859 -26.0897 -55.859 -11.6231 GPRESSAVG: 26000 -117.264 -79.3966 -24.9357 -78.4046 46.8225 -56.193 -25.7449 -54.991 -11.0321 TIMING: 26000 CPU: 224.982, 0.00866327/step Wall: 224.982, 0.00866327/step, 0.178078 hours remaining, 3796.332031 MB of memory in use. ENERGY: 26000 1851.5676 10321.9930 6888.8699 87.1363 -67554.7750 -731.3310 0.0000 0.0000 22073.3907 -27063.1487 311.9302 -49136.5393 -26852.9834 310.4300 -302.8944 -262.9592 311011.9379 -26.6054 -27.1579 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 -486.437 183.497 208.079 183.497 -111.04 314.897 208.079 314.897 -706.418 GPRESSURE: 26500 -457.921 -157.008 130.178 138.899 -184.441 354.763 293.997 303.468 -583.892 PRESSAVG: 26500 -24.422 -51.3043 -24.86 -51.3043 46.277 -23.1485 -24.86 -23.1485 -9.83453 GPRESSAVG: 26500 -23.7171 -51.5941 -25.4572 -51.964 46.4322 -23.1757 -24.9706 -22.224 -9.04551 TIMING: 26500 CPU: 229.253, 0.00854232/step Wall: 229.253, 0.00854232/step, 0.174406 hours remaining, 3796.332031 MB of memory in use. ENERGY: 26500 1957.8061 10429.0404 6872.2361 93.6166 -67524.4588 -739.3648 0.0000 0.0000 21838.9513 -27072.1730 308.6172 -48911.1244 -26903.5187 310.9590 -434.6315 -408.7515 311422.5663 4.0068 4.5566 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 -327.05 -255.532 -217.337 -255.532 307.309 -178.943 -217.337 -178.943 257.404 GPRESSURE: 27000 -344.671 -87.8535 -58.3442 -298.92 471.328 -84.3969 -77.6888 -503.094 208.427 PRESSAVG: 27000 26.4841 -9.42194 -24.3591 -9.42194 37.6413 41.5897 -24.3591 41.5897 -5.10138 GPRESSAVG: 27000 26.5286 -9.34381 -24.3382 -7.69505 37.6795 39.8459 -23.7479 40.7863 -5.51641 TIMING: 27000 CPU: 233.554, 0.00860195/step Wall: 233.554, 0.00860195/step, 0.174428 hours remaining, 3802.332031 MB of memory in use. ENERGY: 27000 1860.6298 10148.1657 6943.7857 78.5326 -67803.1443 -499.4410 0.0000 0.0000 21928.8350 -27342.6365 309.8874 -49271.4715 -27211.0960 311.1755 79.2212 111.6949 310304.5726 19.6747 19.5639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 258.268 LDB: ============== END OF LOAD BALANCING =============== 258.268 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 258.27 LDB: ============= START OF LOAD BALANCING ============== 258.615 LDB: Largest compute 3194 load 0.051108 is 17.1% of average load 0.299744 LDB: Average compute 0.010228 is 3.4% of average load 0.299744 LDB: TIME 258.618 LOAD: AVG 0.299744 MAX 0.333848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.33 MB LDB: TIME 258.62 LOAD: AVG 0.299744 MAX 0.333848 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.33 MB LDB: TIME 258.626 LOAD: AVG 0.299744 MAX 0.315989 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3802.33 MB LDB: ============== END OF LOAD BALANCING =============== 258.629 LDB: =============== DONE WITH MIGRATION ================ 258.631 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 -114.253 89.6034 -438.17 89.6034 -75.4769 143.406 -438.17 143.406 -838.721 GPRESSURE: 27500 -124.045 140.324 -583.436 88.5415 -40.483 105.654 -347.192 50.5497 -883.737 PRESSAVG: 27500 28.6811 -21.4187 -11.4454 -21.4187 -66.5795 -35.6422 -11.4454 -35.6422 9.49984 GPRESSAVG: 27500 28.9126 -19.6939 -12.7168 -22.3878 -66.576 -34.9238 -11.135 -35.4592 8.70124 TIMING: 27500 CPU: 237.867, 0.00862496/step Wall: 237.867, 0.00862496/step, 0.173697 hours remaining, 3808.332031 MB of memory in use. ENERGY: 27500 1947.5420 10427.1130 6926.4880 81.2969 -67606.8614 -794.1605 0.0000 0.0000 21881.4474 -27137.1347 309.2178 -49018.5820 -27020.1036 311.0436 -342.8171 -349.4217 310014.5360 -9.4662 -9.6541 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 408.455 226.661 -297.771 226.661 -93.3965 -220.822 -297.771 -220.822 739.177 GPRESSURE: 28000 431.206 242.463 -415.416 189.046 -20.5527 -125.566 -269.428 -84.5493 620.139 PRESSAVG: 28000 -17.1459 17.9352 -12.0112 17.9352 -62.1613 83.3981 -12.0112 83.3981 -5.11114 GPRESSAVG: 28000 -15.5719 17.0243 -10.3016 19.074 -62.8356 82.0593 -9.90836 83.0437 -6.37751 TIMING: 28000 CPU: 242.123, 0.00851294/step Wall: 242.123, 0.00851294/step, 0.170259 hours remaining, 3808.332031 MB of memory in use. ENERGY: 28000 1855.5710 10371.9562 6821.8019 92.3101 -67951.3735 -500.7710 0.0000 0.0000 21921.8812 -27388.6241 309.7892 -49310.5053 -27333.5268 311.2055 351.4117 343.5973 309343.6471 -28.1394 -28.2616 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 -105.067 -333.754 172.552 -333.754 216.283 594.052 172.552 594.052 371.454 GPRESSURE: 28500 30.6627 -426.614 62.922 -189.241 173.576 435.255 180.913 489.813 350.664 PRESSAVG: 28500 -11.5172 -122.326 27.3908 -122.326 38.5199 28.5985 27.3908 28.5985 14.1956 GPRESSAVG: 28500 -11.6218 -120.108 27.402 -123.085 40.0372 27.1554 26.5471 29.8198 13.0467 TIMING: 28500 CPU: 246.404, 0.0085616/step Wall: 246.404, 0.0085616/step, 0.170043 hours remaining, 3808.332031 MB of memory in use. ENERGY: 28500 1917.9572 10333.7399 6931.6613 87.4915 -67941.1558 -679.9884 0.0000 0.0000 21698.2264 -27652.0679 306.6286 -49350.2943 -27613.6941 310.6544 160.8899 184.9675 310196.9711 13.7328 13.8207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 271.935 LDB: ============== END OF LOAD BALANCING =============== 271.935 LDB: =============== DONE WITH MIGRATION ================ 271.936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 272.277 LDB: Largest compute 3194 load 0.048284 is 16.0% of average load 0.301061 LDB: Average compute 0.010249 is 3.4% of average load 0.301061 LDB: TIME 272.28 LOAD: AVG 0.301061 MAX 0.335551 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.33 MB LDB: TIME 272.283 LOAD: AVG 0.301061 MAX 0.335551 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.33 MB LDB: TIME 272.286 LOAD: AVG 0.301061 MAX 0.317614 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3808.33 MB LDB: ============== END OF LOAD BALANCING =============== 272.288 LDB: =============== DONE WITH MIGRATION ================ 272.291 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 323.905 210.027 -115.166 210.027 -44.9445 -122.668 -115.166 -122.668 -172.913 GPRESSURE: 29000 375.239 74.3133 -163.163 -40.1184 -142.613 -191.453 81.2197 -77.8397 -20.7264 PRESSAVG: 29000 -14.9287 -97.9025 -50.7398 -97.9025 -33.6237 30.3258 -50.7398 30.3258 -13.0237 GPRESSAVG: 29000 -15.7217 -96.3196 -50.8694 -99.8012 -31.9043 30.4371 -51.2223 32.0176 -12.4396 TIMING: 29000 CPU: 250.683, 0.00855862/step Wall: 250.683, 0.00855862/step, 0.168795 hours remaining, 3808.332031 MB of memory in use. ENERGY: 29000 1873.7213 10406.2903 6890.1883 82.2509 -67835.7240 -511.3348 0.0000 0.0000 21960.5573 -27134.0507 310.3357 -49094.6080 -26870.5953 308.8226 35.3493 70.6332 310300.9585 -20.5254 -20.0219 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 24.1385 -83.6416 273.489 -83.6416 543.137 -343.602 273.489 -343.602 511.208 GPRESSURE: 29500 56.0961 -225.372 252.455 -35.5276 572.657 -313.147 161.987 -268.042 486.85 PRESSAVG: 29500 -74.1705 -76.8943 -4.75493 -76.8943 -10.151 14.466 -4.75493 14.466 4.66593 GPRESSAVG: 29500 -74.6625 -77.249 -5.44276 -75.437 -10.0092 15.215 -5.95791 15.071 2.98993 TIMING: 29500 CPU: 255.012, 0.00865754/step Wall: 255.012, 0.00865753/step, 0.169543 hours remaining, 3808.332031 MB of memory in use. ENERGY: 29500 1808.7243 10356.9831 6910.3250 81.3865 -67777.9812 -743.3572 0.0000 0.0000 21859.5586 -27504.3609 308.9085 -49363.9195 -27359.1509 310.2528 359.4946 371.8676 310811.4211 -26.5519 -27.2273 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 -61.2093 -203.577 -349.544 -203.577 -459.341 166.464 -349.544 166.464 315.273 GPRESSURE: 30000 -14.2187 -270.483 -387.277 -170.347 -345.901 125.377 -267.498 -14.0301 247.804 PRESSAVG: 30000 -3.66131 -106.836 -79.9278 -106.836 59.3993 47.9317 -79.9278 47.9317 13.5425 GPRESSAVG: 30000 -2.86791 -108.714 -77.649 -106.114 58.7808 47.6741 -78.5703 50.2307 13.1349 TIMING: 30000 CPU: 259.294, 0.00856508/step Wall: 259.294, 0.00856509/step, 0.166543 hours remaining, 3808.332031 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 1808.4074 10363.7947 6962.7385 90.5429 -67654.4228 -892.9680 0.0000 0.0000 21937.6231 -27384.2842 310.0116 -49321.9074 -27198.5362 309.8210 -68.4258 -37.4384 311033.1090 23.0935 23.0159 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 -267.811 144.86 11.0972 144.86 123.049 -409.728 11.0972 -409.728 329.428 GPRESSURE: 30500 -280.089 161.869 29.2797 232.956 169.132 -382.762 -54.8744 -243.739 308.794 PRESSAVG: 30500 -73.3447 -51.5447 -59.413 -51.5447 -65.1752 3.1283 -59.413 3.1283 7.15786 GPRESSAVG: 30500 -71.7846 -51.7287 -60.0159 -52.4412 -65.1563 2.89863 -59.7666 5.24531 6.52467 TIMING: 30500 CPU: 263.564, 0.00853817/step Wall: 263.564, 0.00853817/step, 0.164834 hours remaining, 3814.332031 MB of memory in use. ENERGY: 30500 1850.7227 10324.7933 6898.7917 92.7422 -67444.1940 -776.6711 0.0000 0.0000 21851.7115 -27202.1037 308.7976 -49053.8152 -27095.9469 310.6030 61.5553 65.9461 311744.6406 -43.7873 -43.4721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 285.699 LDB: ============== END OF LOAD BALANCING =============== 285.699 LDB: =============== DONE WITH MIGRATION ================ 285.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 286.046 LDB: Largest compute 1136 load 0.046836 is 15.6% of average load 0.299673 LDB: Average compute 0.010187 is 3.4% of average load 0.299673 LDB: TIME 286.048 LOAD: AVG 0.299673 MAX 0.332389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 286.051 LOAD: AVG 0.299673 MAX 0.332389 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 286.055 LOAD: AVG 0.299673 MAX 0.316056 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 286.057 LDB: =============== DONE WITH MIGRATION ================ 286.059 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 435.467 -485.508 -289.271 -485.508 431.109 -81.8713 -289.271 -81.8713 847.956 GPRESSURE: 31000 320.243 -419.539 -310.478 -480.525 482.802 -241.874 -175.019 -27.408 934.277 PRESSAVG: 31000 -46.4763 5.19804 -14.702 5.19804 27.7821 16.0943 -14.702 16.0943 14.512 GPRESSAVG: 31000 -46.9387 6.35334 -13.5159 8.14895 24.8171 16.1794 -15.0015 14.5896 15.7635 TIMING: 31000 CPU: 267.855, 0.00858256/step Wall: 267.855, 0.00858256/step, 0.164499 hours remaining, 3814.332031 MB of memory in use. ENERGY: 31000 1850.4168 10268.2515 6933.4529 103.0935 -67641.7016 -504.8687 0.0000 0.0000 21936.6138 -27054.7418 309.9974 -48991.3556 -26934.4832 310.6554 571.5109 579.1072 311462.1734 -1.3941 -2.1194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 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 REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 153.978 -227.104 83.3896 -227.104 169.508 281.908 83.3896 281.908 -114.05 GPRESSURE: 31500 53.6092 -197.912 16.7312 -174.017 149.722 228.954 8.73256 326.529 -5.72806 PRESSAVG: 31500 35.2052 -30.8868 40.4724 -30.8868 -10.4702 35.7784 40.4724 35.7784 6.74595 GPRESSAVG: 31500 32.755 -30.0565 42.3237 -29.0599 -11.7999 36.5508 40.3369 34.8473 7.77434 TIMING: 31500 CPU: 272.138, 0.00856656/step Wall: 272.138, 0.00856656/step, 0.163003 hours remaining, 3814.332031 MB of memory in use. ENERGY: 31500 1942.5984 10437.1445 6927.7240 73.8285 -67551.7544 -569.7715 0.0000 0.0000 21917.7837 -26822.4468 309.7313 -48740.2305 -26649.4944 311.0463 69.8121 65.8678 311623.6357 10.4937 9.5765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 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 3.84561 208.74 -153.106 208.74 12.4218 -69.3332 -153.106 -69.3332 -231.455 GPRESSURE: 32000 118.615 467.723 -89.6197 204.989 84.1202 167.887 -146.272 -37.5237 -338.905 PRESSAVG: 32000 99.8391 27.5566 -22.0237 27.5566 -5.02954 24.8047 -22.0237 24.8047 7.33275 GPRESSAVG: 32000 102.125 31.4361 -22.8359 28.1827 -5.50737 22.8354 -20.8211 23.8804 6.35274 TIMING: 32000 CPU: 276.404, 0.00853208/step Wall: 276.404, 0.00853208/step, 0.161161 hours remaining, 3814.332031 MB of memory in use. ENERGY: 32000 1884.1591 10416.1378 6917.9406 75.0323 -67554.4347 -808.5464 0.0000 0.0000 21801.7400 -27267.9713 308.0914 -49069.7113 -27182.9006 311.6777 -71.7293 -45.3898 310861.8464 34.0474 34.3233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 299.388 LDB: ============== END OF LOAD BALANCING =============== 299.389 LDB: =============== DONE WITH MIGRATION ================ 299.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 299.734 LDB: Largest compute 1136 load 0.050443 is 16.8% of average load 0.299571 LDB: Average compute 0.010232 is 3.4% of average load 0.299571 LDB: TIME 299.736 LOAD: AVG 0.299571 MAX 0.329419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 299.739 LOAD: AVG 0.299571 MAX 0.329419 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 299.743 LOAD: AVG 0.299571 MAX 0.315993 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 299.746 LDB: =============== DONE WITH MIGRATION ================ 299.747 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 -337.695 -77.5425 -235.816 -77.5425 273.241 117.243 -235.816 117.243 -1085.48 GPRESSURE: 32500 -377.155 -139.127 -224.032 -14.2814 354.735 118.368 -266.166 -65.678 -1052.32 PRESSAVG: 32500 -51.2291 -9.4845 -63.4887 -9.4845 28.114 -35.237 -63.4887 -35.237 -9.13885 GPRESSAVG: 32500 -49.8637 -8.71998 -63.5326 -10.2748 29.3791 -33.1409 -64.6656 -35.1585 -10.6777 TIMING: 32500 CPU: 280.703, 0.00859752/step Wall: 280.703, 0.00859752/step, 0.161203 hours remaining, 3814.332031 MB of memory in use. ENERGY: 32500 1844.7235 10501.2557 6932.5465 89.3141 -67880.0550 -744.7732 0.0000 0.0000 21961.3401 -27295.6483 310.3468 -49256.9884 -27075.8769 309.4729 -383.3108 -358.2464 310832.2509 -10.7513 -10.3874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -669 485.093 5.51239 485.093 -176.242 -312.904 5.51239 -312.904 -34.5665 GPRESSURE: 33000 -506.017 377.429 220.565 607.176 -280.212 -395.604 51.3409 -326.711 -15.2228 PRESSAVG: 33000 10.7789 -6.34532 -20.1995 -6.34532 38.9032 -3.26684 -20.1995 -3.26684 11.2145 GPRESSAVG: 33000 11.2206 -5.77426 -19.623 -3.81935 38.3743 -3.51903 -22.2164 -2.8061 11.0063 TIMING: 33000 CPU: 284.966, 0.00852618/step Wall: 284.966, 0.00852618/step, 0.158682 hours remaining, 3814.332031 MB of memory in use. ENERGY: 33000 1789.9981 10308.3694 6959.6321 79.4639 -67878.7241 -673.6444 0.0000 0.0000 21872.1484 -27542.7566 309.0864 -49414.9050 -27346.2817 310.2772 -293.2694 -267.1507 310401.6231 20.2989 20.2004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES 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 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 452.617 215.926 -114.404 215.926 388.905 -4.19614 -114.404 -4.19614 -36.6525 GPRESSURE: 33500 430.14 131.472 -109.764 155.483 284.974 -107.707 22.0284 -41.1082 -8.69926 PRESSAVG: 33500 17.9257 -17.022 -20.7864 -17.022 8.95084 -6.84618 -20.7864 -6.84618 2.40505 GPRESSAVG: 33500 18.2794 -15.5869 -20.3969 -17.8187 9.85693 -6.43741 -19.2315 -7.53316 1.70903 TIMING: 33500 CPU: 289.229, 0.00852634/step Wall: 289.229, 0.00852634/step, 0.1575 hours remaining, 3814.332031 MB of memory in use. ENERGY: 33500 1809.7593 10410.7785 6960.2166 87.0598 -67697.8626 -760.8921 0.0000 0.0000 22008.9356 -27182.0049 311.0194 -49190.9405 -27031.1802 309.0073 268.2897 235.4715 310390.9656 9.7605 9.9484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 313.066 LDB: ============== END OF LOAD BALANCING =============== 313.066 LDB: =============== DONE WITH MIGRATION ================ 313.067 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 313.408 LDB: Largest compute 1136 load 0.044793 is 14.9% of average load 0.300140 LDB: Average compute 0.010241 is 3.4% of average load 0.300140 LDB: TIME 313.412 LOAD: AVG 0.30014 MAX 0.325116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 313.414 LOAD: AVG 0.30014 MAX 0.325116 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 313.419 LOAD: AVG 0.30014 MAX 0.316627 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 313.421 LDB: =============== DONE WITH MIGRATION ================ 313.423 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 -330.445 204.156 141.706 204.156 419.595 -404.32 141.706 -404.32 55.8405 GPRESSURE: 34000 -223.083 21.0421 87.4433 368.926 258.995 -310.657 80.119 -301.082 198.159 PRESSAVG: 34000 69.4069 26.2269 42.0437 26.2269 -61.9526 24.2119 42.0437 24.2119 15.3106 GPRESSAVG: 34000 69.3007 27.8339 41.8402 26.649 -61.1406 25.9876 40.5966 25.0848 14.9737 TIMING: 34000 CPU: 293.599, 0.00874/step Wall: 293.599, 0.00874/step, 0.160233 hours remaining, 3814.332031 MB of memory in use. ENERGY: 34000 1915.9913 10383.8494 6898.1695 93.5501 -67739.3102 -638.8211 0.0000 0.0000 22032.3022 -27054.2689 311.3496 -49086.5711 -26809.5732 310.6063 48.3302 78.0237 311437.6946 7.5883 7.7113 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 88.4892 4.5196 353.892 4.5196 182.754 -24.0969 353.892 -24.0969 218.898 GPRESSURE: 34500 78.6536 37.6264 436.08 132.489 300.76 99.6241 281.628 -66.2247 69.1933 PRESSAVG: 34500 74.5133 -30.77 42.7184 -30.77 46.0334 19.6679 42.7184 19.6679 11.0478 GPRESSAVG: 34500 75.4196 -29.7261 43.6117 -31.257 46.6009 20.9565 43.3005 19.2036 9.17388 TIMING: 34500 CPU: 297.887, 0.00857487/step Wall: 297.887, 0.00857487/step, 0.156015 hours remaining, 3814.332031 MB of memory in use. ENERGY: 34500 1840.8649 10354.4068 6910.7631 89.9029 -67635.9640 -835.7986 0.0000 0.0000 22068.1735 -27207.6515 311.8565 -49275.8250 -27064.1579 311.3966 163.3803 149.5355 309114.2664 43.8648 43.7315 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 -332.604 -140.1 -59.4449 -140.1 -0.0942888 221.49 -59.4449 221.49 -425.803 GPRESSURE: 35000 -263.549 -103.896 68.6072 69.9853 41.3468 277.554 182.622 250.145 -404.08 PRESSAVG: 35000 149.422 64.9285 104.274 64.9285 91.6126 15.8077 104.274 15.8077 -3.93392 GPRESSAVG: 35000 148.438 66.0937 104.263 63.9139 93.0269 15.0349 105.517 16.793 -3.23175 TIMING: 35000 CPU: 302.163, 0.00855184/step Wall: 302.163, 0.00855184/step, 0.154408 hours remaining, 3814.332031 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 1856.1080 10314.0044 6963.4688 90.4512 -67704.1909 -737.9358 0.0000 0.0000 21895.8423 -27322.2520 309.4212 -49218.0943 -27077.9719 309.5861 -252.8337 -208.7610 310303.1964 79.0334 79.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 326.872 LDB: ============== END OF LOAD BALANCING =============== 326.872 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 326.874 LDB: ============= START OF LOAD BALANCING ============== 327.213 LDB: Largest compute 1136 load 0.050205 is 16.7% of average load 0.299924 LDB: Average compute 0.010232 is 3.4% of average load 0.299924 LDB: TIME 327.215 LOAD: AVG 0.299924 MAX 0.328279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 327.218 LOAD: AVG 0.299924 MAX 0.328279 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 327.222 LOAD: AVG 0.299924 MAX 0.316404 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 327.225 LDB: =============== DONE WITH MIGRATION ================ 327.227 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -96.8668 -228.199 -157.559 -228.199 -339.647 -8.36931 -157.559 -8.36931 -162.976 GPRESSURE: 35500 -208.411 -132.441 -34.0097 -49.6871 -280.41 155.784 141.689 15.7606 -57.8798 PRESSAVG: 35500 -17.5999 -8.02019 62.3604 -8.02019 51.5758 13.4369 62.3604 13.4369 -10.542 GPRESSAVG: 35500 -17.8351 -4.73231 61.1338 -8.80695 51.1803 12.2184 62.8993 11.6621 -9.80787 TIMING: 35500 CPU: 306.47, 0.00861499/step Wall: 306.47, 0.00861499/step, 0.154352 hours remaining, 3814.332031 MB of memory in use. ENERGY: 35500 1855.3453 10343.8558 6930.8386 76.9626 -68150.6897 -461.4481 0.0000 0.0000 21962.0901 -27443.0453 310.3574 -49405.1354 -27249.1108 308.9428 -199.8300 -182.2337 310709.8848 7.8113 7.8458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 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 -505.717 90.8768 24.6033 90.8768 -148.467 -49.1276 24.6033 -49.1276 -116.901 GPRESSURE: 36000 -554.345 -50.9093 57.4452 71.0289 -69.0814 -85.617 -39.2366 -50.1089 -113.886 PRESSAVG: 36000 -35.6298 -65.0038 47.3776 -65.0038 -32.1719 22.953 47.3776 22.953 1.23671 GPRESSAVG: 36000 -34.8528 -64.0413 47.281 -66.4726 -32.5137 22.747 45.9363 26.8133 2.42107 TIMING: 36000 CPU: 310.804, 0.00866768/step Wall: 310.804, 0.00866768/step, 0.154092 hours remaining, 3814.332031 MB of memory in use. ENERGY: 36000 1860.3001 10309.5803 6927.8238 88.3787 -67700.1860 -672.2108 0.0000 0.0000 21933.8248 -27252.4891 309.9580 -49186.3139 -27082.7927 309.7719 -257.0285 -245.7710 310253.5539 -22.1883 -21.6485 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 -198.953 -212.197 -174.403 -212.197 -99.6449 -163.547 -174.403 -163.547 -147.476 GPRESSURE: 36500 -188.798 -213.536 -192.468 -74.9975 -92.6522 -219.323 -203.865 -339.965 -97.2865 PRESSAVG: 36500 16.4547 -10.7518 33.3497 -10.7518 -2.27069 -44.9839 33.3497 -44.9839 24.5111 GPRESSAVG: 36500 17.6064 -9.63065 33.163 -12.3157 -3.55134 -47.2913 33.3753 -44.7722 23.5203 TIMING: 36500 CPU: 315.091, 0.00857522/step Wall: 315.091, 0.00857523/step, 0.151257 hours remaining, 3814.332031 MB of memory in use. ENERGY: 36500 1894.8237 10366.8672 6977.4612 100.5033 -67813.2794 -598.2204 0.0000 0.0000 21902.7874 -27169.0571 309.5193 -49071.8445 -27074.2330 310.6826 -148.6914 -126.2455 312576.7650 12.8984 12.5251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 340.633 LDB: ============== END OF LOAD BALANCING =============== 340.633 LDB: =============== DONE WITH MIGRATION ================ 340.634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 340.976 LDB: Largest compute 1114 load 0.047886 is 15.9% of average load 0.300300 LDB: Average compute 0.010236 is 3.4% of average load 0.300300 LDB: TIME 340.979 LOAD: AVG 0.3003 MAX 0.330713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 340.982 LOAD: AVG 0.3003 MAX 0.330713 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 340.986 LOAD: AVG 0.3003 MAX 0.31682 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 340.988 LDB: =============== DONE WITH MIGRATION ================ 340.99 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 -204.16 -70.7327 154.675 -70.7327 -64.3483 382.584 154.675 382.584 508.184 GPRESSURE: 37000 -28.6421 -38.4897 132.488 -73.4438 -206.989 351.51 116.801 377.22 442.823 PRESSAVG: 37000 109.755 -11.324 5.74853 -11.324 -3.99026 -57.261 5.74853 -57.261 -7.6034 GPRESSAVG: 37000 108.047 -10.9207 6.56785 -10.1666 -4.12673 -57.0262 5.16886 -56.884 -8.70289 TIMING: 37000 CPU: 319.38, 0.00857646/step Wall: 319.38, 0.00857645/step, 0.150088 hours remaining, 3814.332031 MB of memory in use. ENERGY: 37000 1911.0719 10430.6259 6972.1835 77.8040 -67908.5050 -617.4220 0.0000 0.0000 21672.6598 -27461.5818 306.2673 -49134.2417 -27468.4963 311.3573 79.8920 69.0640 309999.0552 32.7205 31.7391 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 -100.217 -31.8351 330.755 -31.8351 -358.86 68.8206 330.755 68.8206 -569.87 GPRESSURE: 37500 -35.4332 112.409 367.027 -238.543 -394.792 89.9693 208.138 -93.3351 -571.749 PRESSAVG: 37500 69.8663 -18.7903 16.4669 -18.7903 21.7092 -11.7943 16.4669 -11.7943 2.53197 GPRESSAVG: 37500 71.61 -20.5954 16.5536 -18.1771 20.2582 -10.9132 17.483 -11.7009 1.46246 TIMING: 37500 CPU: 323.627, 0.00849488/step Wall: 323.627, 0.00849488/step, 0.147481 hours remaining, 3814.332031 MB of memory in use. ENERGY: 37500 1932.2443 10416.0765 6859.8469 93.0615 -67928.0277 -717.4650 0.0000 0.0000 22035.5003 -27308.7632 311.3948 -49344.2635 -27138.6357 309.8571 -342.9826 -333.9912 311050.9179 31.3692 31.1102 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 -11.8393 -189.471 -381.158 -189.471 3.46749 -139.314 -381.158 -139.314 309.312 GPRESSURE: 38000 -3.85305 -375.694 -224.706 -148.552 81.3018 -271.716 -300.241 -60.5976 277.101 PRESSAVG: 38000 18.6797 -50.1391 38.0915 -50.1391 43.574 -28.7645 38.0915 -28.7645 -4.49068 GPRESSAVG: 38000 20.7734 -51.1332 37.1935 -51.8786 42.8013 -27.6059 34.5044 -26.7754 -3.83685 TIMING: 38000 CPU: 327.885, 0.00851667/step Wall: 327.885, 0.00851667/step, 0.146676 hours remaining, 3814.332031 MB of memory in use. ENERGY: 38000 1875.0635 10323.1753 6895.4601 95.3905 -67720.4282 -642.4398 0.0000 0.0000 22134.4104 -27039.3683 312.7925 -49173.7787 -26783.6929 310.3691 100.3135 118.1832 309989.0751 19.2544 19.9126 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 149.584 -127.122 -24.3303 -127.122 273.932 67.6274 -24.3303 67.6274 -107.657 GPRESSURE: 38500 164.794 -62.8367 20.0569 -223.295 288.356 -3.80171 -151.729 132.083 -73.0964 PRESSAVG: 38500 -24.5177 -20.601 -34.194 -20.601 5.57656 -9.1531 -34.194 -9.1531 -3.15344 GPRESSAVG: 38500 -24.1482 -22.3147 -33.5558 -19.6047 6.03751 -6.3726 -34.5271 -7.49532 -1.35574 TIMING: 38500 CPU: 332.148, 0.00852501/step Wall: 332.148, 0.00852501/step, 0.145636 hours remaining, 3814.332031 MB of memory in use. ENERGY: 38500 1869.5792 10318.1103 6903.5314 85.1449 -68019.5050 -410.1248 0.0000 0.0000 21995.4151 -27257.8489 310.8283 -49253.2640 -27028.6203 310.5688 105.2864 126.6848 310714.3810 -7.3649 -6.4888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 354.28 LDB: ============== END OF LOAD BALANCING =============== 354.281 LDB: =============== DONE WITH MIGRATION ================ 354.282 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 354.62 LDB: Largest compute 3194 load 0.051231 is 17.1% of average load 0.300213 LDB: Average compute 0.010225 is 3.4% of average load 0.300213 LDB: TIME 354.624 LOAD: AVG 0.300213 MAX 0.334105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 354.626 LOAD: AVG 0.300213 MAX 0.334105 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 354.631 LOAD: AVG 0.300213 MAX 0.316492 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 354.633 LDB: =============== DONE WITH MIGRATION ================ 354.635 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 51.3255 209.966 -446.253 209.966 316.869 201.651 -446.253 201.651 162.748 GPRESSURE: 39000 160.852 340.606 -517.106 38.3621 293.429 121.758 -414.564 190.828 210.332 PRESSAVG: 39000 -17.682 -34.6392 -37.8544 -34.6392 -52.9189 -0.258613 -37.8544 -0.258613 -3.23793 GPRESSAVG: 39000 -20.2012 -35.5164 -39.1584 -35.071 -51.3977 -0.19355 -34.7614 -2.27665 -2.0916 TIMING: 39000 CPU: 336.394, 0.00849169/step Wall: 336.394, 0.00849169/step, 0.143887 hours remaining, 3814.332031 MB of memory in use. ENERGY: 39000 1862.3567 10415.2303 6911.1481 80.6884 -67779.0807 -587.8845 0.0000 0.0000 21817.5878 -27279.9539 308.3153 -49097.5417 -27060.9677 310.7478 176.9809 221.5376 309649.4906 -24.6130 -24.5635 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 -479.362 -254.944 -114.666 -254.944 231.419 -175.017 -114.666 -175.017 -87.2693 GPRESSURE: 39500 -512.805 -74.0677 3.94985 -180.515 222.338 -121.737 -146.741 -132.346 -33.6719 PRESSAVG: 39500 -45.827 71.8965 -30.1939 71.8965 69.3458 -72.4672 -30.1939 -72.4672 3.69562 GPRESSAVG: 39500 -43.3892 73.4561 -29.7179 71.5954 73.0493 -70.2919 -27.8307 -71.7184 2.38169 TIMING: 39500 CPU: 340.642, 0.0084972/step Wall: 340.642, 0.0084972/step, 0.1428 hours remaining, 3814.332031 MB of memory in use. ENERGY: 39500 1843.2705 10323.0831 6938.2443 86.8883 -67843.7359 -652.8010 0.0000 0.0000 22002.8955 -27302.1553 310.9340 -49305.0508 -27138.2185 310.6565 -111.7375 -108.0465 310318.4212 9.0715 10.6806 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 -190.192 -220.393 -217.257 -220.393 394.418 172.895 -217.257 172.895 -301.305 GPRESSURE: 40000 -159.565 -29.2492 -173.621 -83.3883 388.283 60.097 -308.292 102.764 -181.294 PRESSAVG: 40000 28.4273 -35.8858 -39.4736 -35.8858 25.4169 -29.8586 -39.4736 -29.8586 -1.05556 GPRESSAVG: 40000 28.7528 -34.0076 -39.3571 -34.7297 25.7089 -29.5324 -39.2197 -30.6217 -0.720368 TIMING: 40000 CPU: 344.877, 0.00846968/step Wall: 344.877, 0.00846968/step, 0.141161 hours remaining, 3814.332031 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 1886.5288 10375.4091 6942.2627 81.8538 -67978.5932 -541.5793 0.0000 0.0000 22074.8487 -27159.2693 311.9508 -49234.1181 -26930.3260 310.2491 -32.3599 15.8083 309738.7810 17.5962 17.9138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 367.911 LDB: ============== END OF LOAD BALANCING =============== 367.912 LDB: =============== DONE WITH MIGRATION ================ 367.912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 368.25 LDB: Largest compute 1114 load 0.047586 is 15.9% of average load 0.299654 LDB: Average compute 0.010239 is 3.4% of average load 0.299654 LDB: TIME 368.253 LOAD: AVG 0.299654 MAX 0.33024 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 368.255 LOAD: AVG 0.299654 MAX 0.33024 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 368.259 LOAD: AVG 0.299654 MAX 0.315813 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 368.261 LDB: =============== DONE WITH MIGRATION ================ 368.263 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 118.242 -45.4845 -42.2835 -45.4845 -74.4036 146.855 -42.2835 146.855 305.311 GPRESSURE: 40500 141.785 50.0125 -36.4485 39.0072 -80.1934 91.6579 -73.8679 64.3041 243.605 PRESSAVG: 40500 -134.667 -73.0728 -15.9205 -73.0728 65.0665 26.5983 -15.9205 26.5983 -0.758379 GPRESSAVG: 40500 -133.457 -73.2315 -15.1609 -74.1156 66.6194 27.0951 -16.9036 27.6464 -4.27093 TIMING: 40500 CPU: 349.175, 0.00859462/step Wall: 349.175, 0.00859462/step, 0.14205 hours remaining, 3814.332031 MB of memory in use. ENERGY: 40500 1844.2279 10259.3900 6949.4087 77.1603 -68112.6440 -478.8656 0.0000 0.0000 21823.1523 -27638.1705 308.3940 -49461.3228 -27523.1366 309.9624 116.3829 101.7320 310135.7829 -23.4528 -23.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES 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 430.932 157.169 -147.376 157.169 252.374 -68.9312 -147.376 -68.9312 -3.41435 GPRESSURE: 41000 369.474 340.55 -211.98 61.873 222.68 -124.079 -97.667 149.502 190.059 PRESSAVG: 41000 -17.7603 -35.0045 4.44846 -35.0045 100.323 -1.00265 4.44846 -1.00265 7.81288 GPRESSAVG: 41000 -18.9452 -32.592 5.46418 -36.7257 100.595 1.514 4.54949 -1.45064 6.67066 TIMING: 41000 CPU: 353.493, 0.00863748/step Wall: 353.493, 0.00863748/step, 0.141559 hours remaining, 3814.332031 MB of memory in use. ENERGY: 41000 1836.8121 10284.6595 6935.5880 89.1834 -67784.6272 -697.3536 0.0000 0.0000 21975.1299 -27360.6078 310.5417 -49335.7377 -27143.3024 308.2547 226.6307 260.7377 310616.7826 30.1253 29.4402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 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 REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -543.943 -211.17 -81.9518 -211.17 -124.613 326.57 -81.9518 326.57 -402.317 GPRESSURE: 41500 -489.023 -244.756 -25.0211 -282.652 -163.176 350.765 54.916 423.554 -316.228 PRESSAVG: 41500 -17.9062 6.09089 -93.1274 6.09089 53.4455 19.6188 -93.1274 19.6188 11.651 GPRESSAVG: 41500 -17.2717 5.03821 -91.7388 6.25219 53.0495 20.143 -92.7662 19.7935 12.2466 TIMING: 41500 CPU: 357.718, 0.00845027/step Wall: 357.718, 0.00845027/step, 0.137317 hours remaining, 3814.332031 MB of memory in use. ENERGY: 41500 1880.7651 10248.8511 6986.9236 83.7333 -67468.0086 -874.6571 0.0000 0.0000 22021.8116 -27120.5810 311.2013 -49142.3927 -26797.8865 309.1253 -356.9576 -322.8089 312453.0287 15.7301 16.0081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 381.527 LDB: ============== END OF LOAD BALANCING =============== 381.527 LDB: =============== DONE WITH MIGRATION ================ 381.528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 381.866 LDB: Largest compute 1114 load 0.051180 is 17.1% of average load 0.298931 LDB: Average compute 0.010218 is 3.4% of average load 0.298931 LDB: TIME 381.87 LOAD: AVG 0.298931 MAX 0.323893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.33 MB LDB: TIME 381.871 LOAD: AVG 0.298931 MAX 0.323893 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3814.33 MB LDB: TIME 381.875 LOAD: AVG 0.298931 MAX 0.315241 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3814.33 MB LDB: ============== END OF LOAD BALANCING =============== 381.877 LDB: =============== DONE WITH MIGRATION ================ 381.879 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 -6.46679 378.66 25.4723 378.66 -223.084 73.2535 25.4723 73.2535 161.17 GPRESSURE: 42000 -138.273 339.302 -90.2334 296.875 -181.39 15.5722 273.213 9.83555 280.479 PRESSAVG: 42000 -92.7657 -59.4538 28.8419 -59.4538 15.0378 26.2254 28.8419 26.2254 -0.663398 GPRESSAVG: 42000 -92.9811 -58.819 28.6243 -58.7861 16.6683 25.5212 29.7946 28.2693 -0.118335 TIMING: 42000 CPU: 361.981, 0.00852604/step Wall: 361.981, 0.00852604/step, 0.137364 hours remaining, 3814.332031 MB of memory in use. ENERGY: 42000 1877.7872 10247.9983 6981.9776 96.4324 -67797.5896 -491.4242 0.0000 0.0000 21887.6465 -27197.1718 309.3054 -49084.8183 -27039.9606 310.7956 -22.7933 -13.0614 311542.0329 -26.1305 -25.4770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 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 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -412.591 -114.872 204.53 -114.872 -613.414 -169.498 204.53 -169.498 -624.035 GPRESSURE: 42500 -439.888 -105.246 465.959 -131.614 -538.263 -132.346 303.454 -30.7984 -604.371 PRESSAVG: 42500 -52.0495 -33.2043 25.5065 -33.2043 -26.935 21.7971 25.5065 21.7971 -11.2839 GPRESSAVG: 42500 -51.1816 -33.0966 25.106 -33.1214 -23.4513 21.8043 24.6183 21.5511 -11.6688 TIMING: 42500 CPU: 366.234, 0.00850555/step Wall: 366.234, 0.00850555/step, 0.135853 hours remaining, 3820.332031 MB of memory in use. ENERGY: 42500 1856.3404 10299.9759 6953.4892 69.7738 -68017.2774 -650.3738 0.0000 0.0000 21878.3732 -27609.6987 309.1743 -49488.0719 -27480.1433 309.5013 -550.0132 -527.5075 311217.8876 -30.0895 -28.7673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 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 55.3346 -10.246 -175.782 -10.246 -167.74 60.0859 -175.782 60.0859 723.202 GPRESSURE: 43000 178.076 31.512 -220.743 -260.236 -197.381 -28.2257 -9.0735 200.474 719.531 PRESSAVG: 43000 8.90413 -35.4604 15.7362 -35.4604 54.8673 4.67659 15.7362 4.67659 0.800914 GPRESSAVG: 43000 7.81811 -36.8315 16.0993 -35.9633 55.5213 4.5379 15.9905 2.56159 0.799444 TIMING: 43000 CPU: 370.507, 0.0085457/step Wall: 370.507, 0.0085457/step, 0.135307 hours remaining, 3820.332031 MB of memory in use. ENERGY: 43000 1855.5379 10434.2475 6931.4769 85.5553 -67928.7220 -590.1933 0.0000 0.0000 21667.0452 -27545.0527 306.1880 -49212.0979 -27431.3885 310.0114 203.5991 233.4086 309783.7741 21.5241 21.3796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 395.206 LDB: ============== END OF LOAD BALANCING =============== 395.206 LDB: =============== DONE WITH MIGRATION ================ 395.207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 395.551 LDB: Largest compute 1114 load 0.050859 is 16.9% of average load 0.300176 LDB: Average compute 0.010245 is 3.4% of average load 0.300176 LDB: TIME 395.555 LOAD: AVG 0.300176 MAX 0.328275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.33 MB LDB: TIME 395.556 LOAD: AVG 0.300176 MAX 0.328275 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3820.33 MB LDB: TIME 395.561 LOAD: AVG 0.300176 MAX 0.316617 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3820.33 MB LDB: ============== END OF LOAD BALANCING =============== 395.563 LDB: =============== DONE WITH MIGRATION ================ 395.564 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 -143.421 186.277 304.701 186.277 -30.8987 -273.701 304.701 -273.701 -88.1484 GPRESSURE: 43500 -136.904 201.742 467.665 363.579 96.675 -291.438 154.896 -141.782 -123.153 PRESSAVG: 43500 65.6105 26.747 40.3535 26.747 28.9942 -20.6269 40.3535 -20.6269 -1.72628 GPRESSAVG: 43500 65.3112 27.7274 40.4523 28.7761 29.2186 -20.1095 40.8982 -18.4873 -2.4684 TIMING: 43500 CPU: 374.81, 0.00860619/step Wall: 374.81, 0.00860619/step, 0.135069 hours remaining, 3820.332031 MB of memory in use. ENERGY: 43500 1860.0124 10211.0909 6925.1539 93.6765 -67798.9838 -716.1813 0.0000 0.0000 21985.8118 -27439.4197 310.6926 -49425.2315 -27271.6103 309.7409 -87.4895 -54.4606 310036.1521 30.9595 30.6871 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 -422.571 255.053 84.7194 255.053 -639.544 174.559 84.7194 174.559 -494.731 GPRESSURE: 44000 -485.671 332.461 83.9218 3.38477 -473.617 219.365 -9.92869 189.199 -516.22 PRESSAVG: 44000 89.4368 39.6466 31.8608 39.6466 63.3893 5.46211 31.8608 5.46211 7.95669 GPRESSAVG: 44000 89.467 39.7781 32.2973 43.9873 63.0659 6.90719 29.7051 7.74793 9.46827 TIMING: 44000 CPU: 379.055, 0.00848993/step Wall: 379.055, 0.00848993/step, 0.132066 hours remaining, 3820.332031 MB of memory in use. ENERGY: 44000 1886.0227 10338.4090 6903.9983 82.3544 -67784.4476 -844.5314 0.0000 0.0000 21966.1711 -27452.0235 310.4151 -49418.1946 -27255.5891 309.8121 -518.9486 -491.8357 310374.7419 53.5943 54.0004 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 -12.3166 52.6588 527.079 52.6588 63.3428 62.6403 527.079 62.6403 319.446 GPRESSURE: 44500 -18.6387 -30.6585 432.052 210.161 126.556 136.639 355.543 -76.3433 348.022 PRESSAVG: 44500 77.7554 55.1184 -18.0273 55.1184 43.5159 -29.9909 -18.0273 -29.9909 4.66197 GPRESSAVG: 44500 78.9939 54.9668 -18.6136 55.3692 45.553 -30.0621 -18.2979 -28.0613 4.30872 TIMING: 44500 CPU: 383.287, 0.00846463/step Wall: 383.287, 0.00846463/step, 0.130496 hours remaining, 3820.332031 MB of memory in use. ENERGY: 44500 1796.2402 10333.5045 6916.0131 81.6117 -67408.4237 -772.2816 0.0000 0.0000 21865.8471 -27187.4886 308.9973 -49053.3357 -27034.2212 310.5131 123.4907 151.9797 311213.7619 41.9777 42.9519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 408.816 LDB: ============== END OF LOAD BALANCING =============== 408.816 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 408.818 LDB: ============= START OF LOAD BALANCING ============== 409.158 LDB: Largest compute 3194 load 0.050097 is 16.7% of average load 0.299879 LDB: Average compute 0.010207 is 3.4% of average load 0.299879 LDB: TIME 409.161 LOAD: AVG 0.299879 MAX 0.324126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.33 MB LDB: TIME 409.163 LOAD: AVG 0.299879 MAX 0.324126 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3820.33 MB LDB: TIME 409.166 LOAD: AVG 0.299879 MAX 0.316367 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3820.33 MB LDB: ============== END OF LOAD BALANCING =============== 409.168 LDB: =============== DONE WITH MIGRATION ================ 409.171 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 213.049 65.5045 91.453 65.5045 103.812 -240.571 91.453 -240.571 350.632 GPRESSURE: 45000 218.109 95.9086 134.664 -11.7682 137.249 -252.542 80.2049 -185.697 388.021 PRESSAVG: 45000 96.6919 52.5582 23.8652 52.5582 0.280521 -6.62034 23.8652 -6.62034 -6.2003 GPRESSAVG: 45000 98.5145 51.2479 23.4193 53.0084 -1.68753 -7.17318 24.8842 -7.91935 -4.25972 TIMING: 45000 CPU: 387.57, 0.00856516/step Wall: 387.57, 0.00856516/step, 0.130857 hours remaining, 3820.332031 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 1874.6133 10260.4276 6897.7575 89.5957 -67735.2263 -551.2419 0.0000 0.0000 21865.9123 -27298.1618 308.9982 -49164.0741 -27197.6679 310.2767 222.4976 247.7932 311440.4731 30.2574 30.8558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -251.137 128.916 96.7501 128.916 28.4274 -45.2849 96.7501 -45.2849 -772.162 GPRESSURE: 45500 -108.144 127.734 190.504 203.325 -24.376 -227.84 316.383 188.34 -758.312 PRESSAVG: 45500 -5.91071 29.3588 17.0893 29.3588 -5.32333 -43.2515 17.0893 -43.2515 -6.38761 GPRESSAVG: 45500 -6.44093 28.3481 16.2477 32.0103 -5.42003 -45.2289 19.7554 -43.0834 -7.9328 TIMING: 45500 CPU: 391.83, 0.00852075/step Wall: 391.83, 0.00852074/step, 0.128995 hours remaining, 3820.332031 MB of memory in use. ENERGY: 45500 1882.0621 10307.6124 6879.8002 90.2735 -67697.8478 -615.7971 0.0000 0.0000 21950.8202 -27203.0764 310.1981 -49153.8966 -26966.6798 309.2048 -331.6237 -296.9437 311530.4508 -5.8739 -6.5979 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 -546.769 159.409 295.061 159.409 -478.141 -229.677 295.061 -229.677 387.859 GPRESSURE: 46000 -575.181 44.5182 252.169 308.419 -495.337 -300.555 395.416 -135.987 475.644 PRESSAVG: 46000 -90.1862 72.945 68.3116 72.945 -64.1609 -7.3232 68.3116 -7.3232 12.3752 GPRESSAVG: 46000 -91.2356 72.4452 68.8603 71.6395 -64.0117 -5.55446 66.8951 -8.62133 11.152 TIMING: 46000 CPU: 396.151, 0.0086402/step Wall: 396.151, 0.0086402/step, 0.129603 hours remaining, 3820.332031 MB of memory in use. ENERGY: 46000 1857.8543 10398.1134 6893.0702 87.2538 -67618.0419 -730.9038 0.0000 0.0000 21966.2407 -27146.4133 310.4160 -49112.6540 -26983.8591 310.3802 -212.3502 -198.2913 310252.0371 -47.3240 -48.0318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -108.63 -8.82346 -166.009 -8.82346 -812.289 -173.355 -166.009 -173.355 -389.974 GPRESSURE: 46500 -137.801 -9.3262 -144.425 -41.186 -754.273 -107.661 -195.667 -186.98 -375.347 PRESSAVG: 46500 71.4109 6.92659 -34.8756 6.92659 -37.5262 5.22916 -34.8756 5.22916 -0.666098 GPRESSAVG: 46500 72.0022 6.9018 -33.3745 6.14652 -38.9345 6.7692 -36.5999 2.63298 -1.69073 TIMING: 46500 CPU: 400.444, 0.00858737/step Wall: 400.444, 0.00858737/step, 0.127618 hours remaining, 3826.332031 MB of memory in use. ENERGY: 46500 1872.2646 10360.7696 6867.8030 77.6895 -67774.0332 -590.8577 0.0000 0.0000 22000.2887 -27186.0755 310.8972 -49186.3642 -26967.7673 310.8782 -436.9642 -422.4736 310479.8945 11.0729 10.4590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 422.58 LDB: ============== END OF LOAD BALANCING =============== 422.581 LDB: =============== DONE WITH MIGRATION ================ 422.582 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 422.922 LDB: Largest compute 3194 load 0.047976 is 16.0% of average load 0.299753 LDB: Average compute 0.010251 is 3.4% of average load 0.299753 LDB: TIME 422.926 LOAD: AVG 0.299753 MAX 0.326076 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.33 MB LDB: TIME 422.928 LOAD: AVG 0.299753 MAX 0.326076 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3826.33 MB LDB: TIME 422.931 LOAD: AVG 0.299753 MAX 0.316186 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3826.33 MB LDB: ============== END OF LOAD BALANCING =============== 422.934 LDB: =============== DONE WITH MIGRATION ================ 422.936 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 -139.832 44.7191 -293.092 44.7191 -120.886 -9.60956 -293.092 -9.60956 172.396 GPRESSURE: 47000 -193.131 -5.88868 -227.686 38.8208 -107.91 53.7329 -129.583 -60.1932 274.014 PRESSAVG: 47000 -95.1809 1.82546 -9.26411 1.82546 -64.657 -29.0561 -9.26411 -29.0561 18.7416 GPRESSAVG: 47000 -95.6082 1.51682 -8.80636 1.79677 -64.1261 -29.7834 -7.40999 -29.2773 19.4296 TIMING: 47000 CPU: 404.754, 0.00861954/step Wall: 404.754, 0.00861954/step, 0.126899 hours remaining, 3826.332031 MB of memory in use. ENERGY: 47000 1877.1319 10207.2509 6943.6041 75.2134 -67811.6320 -717.3669 0.0000 0.0000 21755.4087 -27670.3899 307.4367 -49425.7986 -27589.2705 309.5455 -29.4404 -9.0088 310024.6600 -47.0321 -46.7682 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 -517.496 108.976 -163.194 108.976 -204.435 -325.294 -163.194 -325.294 -560.526 GPRESSURE: 47500 -566.222 149.608 -181.875 171.202 -283.028 -361.692 -67.273 -295.517 -400.197 PRESSAVG: 47500 -9.17219 58.9199 -66.2585 58.9199 -18.8564 -13.0329 -66.2585 -13.0329 4.39263 GPRESSAVG: 47500 -9.83124 57.5315 -66.0607 58.6885 -19.5913 -13.2998 -66.274 -14.2781 3.03135 TIMING: 47500 CPU: 409.018, 0.00852862/step Wall: 409.018, 0.00852862/step, 0.124376 hours remaining, 3826.332031 MB of memory in use. ENERGY: 47500 1844.1492 10242.6414 6906.3252 82.9917 -68037.0637 -613.1608 0.0000 0.0000 21999.8304 -27574.2865 310.8907 -49574.1169 -27403.9883 308.4187 -427.4855 -416.4826 311256.2063 -7.8787 -8.7971 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 -97.6105 307.336 176.708 307.336 -172.315 54.7605 176.708 54.7605 4.59631 GPRESSURE: 48000 -110.946 227.244 255.285 221.498 -137.252 -92.9454 162.411 137.074 24.9244 PRESSAVG: 48000 21.8868 24.5504 -35.3696 24.5504 -61.9249 -1.64641 -35.3696 -1.64641 -1.22492 GPRESSAVG: 48000 23.6046 26.753 -36.6613 24.9893 -60.1951 -2.11017 -34.104 -2.32667 -3.16646 TIMING: 48000 CPU: 413.368, 0.00869962/step Wall: 413.368, 0.00869962/step, 0.125661 hours remaining, 3826.332031 MB of memory in use. ENERGY: 48000 1846.8594 10297.9894 6865.8426 68.7465 -67998.4012 -483.6080 0.0000 0.0000 21894.6766 -27507.8948 309.4047 -49402.5713 -27329.5400 308.6704 -88.4431 -74.4248 310775.0249 -13.7543 -13.2523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 436.378 LDB: ============== END OF LOAD BALANCING =============== 436.378 LDB: =============== DONE WITH MIGRATION ================ 436.379 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 436.723 LDB: Largest compute 1114 load 0.047344 is 15.7% of average load 0.300630 LDB: Average compute 0.010230 is 3.4% of average load 0.300630 LDB: TIME 436.726 LOAD: AVG 0.30063 MAX 0.328334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.33 MB LDB: TIME 436.728 LOAD: AVG 0.30063 MAX 0.328334 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3826.33 MB LDB: TIME 436.73 LOAD: AVG 0.30063 MAX 0.316989 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3826.33 MB LDB: ============== END OF LOAD BALANCING =============== 436.732 LDB: =============== DONE WITH MIGRATION ================ 436.735 Info: useSync: 1 useProxySync: 0 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 31.8026 -44.6358 -54.1525 -44.6358 -5.78299 -129.371 -54.1525 -129.371 282.807 GPRESSURE: 48500 96.2109 -26.1915 -92.0317 66.5349 34.1216 -56.0375 -81.0139 -75.4663 220.41 PRESSAVG: 48500 50.5215 2.49691 32.966 2.49691 76.5222 -20.3923 32.966 -20.3923 -2.71409 GPRESSAVG: 48500 52.433 3.76276 30.3821 3.46949 74.8809 -18.8545 30.8772 -19.2417 -2.15257 TIMING: 48500 CPU: 417.683, 0.00863032/step Wall: 417.683, 0.00863032/step, 0.123462 hours remaining, 3826.332031 MB of memory in use. ENERGY: 48500 1901.5634 10303.5657 6855.2383 81.8678 -68332.4792 -298.1354 0.0000 0.0000 21842.4658 -27645.9135 308.6669 -49488.3793 -27534.7360 309.2385 102.9423 116.9142 311244.3157 41.4432 41.7205 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 130.131 -244.269 -379.254 -244.269 -1052.55 130.253 -379.254 130.253 -832.119 GPRESSURE: 49000 -133.686 -336.727 -545.404 -354.884 -711.549 159.455 -232.765 130.576 -831.876 PRESSAVG: 49000 -73.3512 4.9072 7.02804 4.9072 14.1346 -42.853 7.02804 -42.853 9.26874 GPRESSAVG: 49000 -73.9959 3.41441 6.08981 6.30792 13.1882 -41.7941 5.30502 -44.1806 10.3147 TIMING: 49000 CPU: 421.979, 0.00859077/step Wall: 421.979, 0.00859077/step, 0.121703 hours remaining, 3832.332031 MB of memory in use. ENERGY: 49000 1888.7006 10412.9287 6911.7571 83.4169 -67868.1254 -617.9434 0.0000 0.0000 21856.3737 -27332.8917 308.8635 -49189.2654 -27171.9362 309.3442 -584.8473 -559.0370 312756.5877 -16.6493 -16.8310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 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 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -253.195 323.192 -395.959 323.192 -293.358 307.67 -395.959 307.67 -418.342 GPRESSURE: 49500 -341.67 263.853 -316.902 139.314 -243.787 184.863 -422.276 290.234 -327.732 PRESSAVG: 49500 -75.3351 51.9088 23.8888 51.9088 -101.377 42.0258 23.8888 42.0258 -1.73328 GPRESSAVG: 49500 -74.9615 54.6549 24.0864 51.1144 -101.902 42.4998 23.8015 41.9657 -1.4675 TIMING: 49500 CPU: 426.211, 0.00846507/step Wall: 426.211, 0.00846507/step, 0.118746 hours remaining, 3832.332031 MB of memory in use. ENERGY: 49500 1912.2022 10393.1347 6909.1547 78.9358 -67878.0838 -624.1226 0.0000 0.0000 21937.1773 -27271.6018 310.0053 -49208.7791 -27061.7968 309.5684 -321.6316 -304.3962 311528.6808 -59.4817 -59.4436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 450.045 LDB: ============== END OF LOAD BALANCING =============== 450.045 LDB: =============== DONE WITH MIGRATION ================ 450.046 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 450.387 LDB: Largest compute 3194 load 0.048755 is 16.3% of average load 0.299981 LDB: Average compute 0.010251 is 3.4% of average load 0.299981 LDB: TIME 450.39 LOAD: AVG 0.299981 MAX 0.331329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.33 MB LDB: TIME 450.392 LOAD: AVG 0.299981 MAX 0.331329 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3832.33 MB LDB: TIME 450.395 LOAD: AVG 0.299981 MAX 0.316278 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3832.33 MB LDB: ============== END OF LOAD BALANCING =============== 450.397 LDB: =============== DONE WITH MIGRATION ================ 450.399 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 -251.206 19.6103 62.9684 19.6103 -423.847 -88.8749 62.9684 -88.8749 -196.697 GPRESSURE: 50000 -248.36 -5.73446 90.6511 192.605 -328.793 -66.4036 85.5532 -43.4129 -186.641 PRESSAVG: 50000 40.5168 19.2638 59.3032 19.2638 -26.0815 -8.75211 59.3032 -8.75211 11.1113 GPRESSAVG: 50000 42.0433 19.3682 60.8962 19.9826 -28.0629 -5.31478 58.1447 -7.78639 11.6115 TIMING: 50000 CPU: 430.485, 0.00854862/step Wall: 430.485, 0.00854862/step, 0.118731 hours remaining, 3832.332031 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 1920.4631 10348.9116 6874.2531 72.8479 -67756.3057 -675.7193 0.0000 0.0000 21852.8581 -27362.6911 308.8138 -49215.5492 -27273.4134 310.7346 -290.5834 -254.5980 310701.3302 8.5155 8.5306 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 -9.84963 -342.268 64.2795 -342.268 495.509 58.598 64.2795 58.598 -439.347 GPRESSURE: 50500 -135.483 -326.936 -33.9132 -56.0662 588.252 10.3576 71.6278 217.8 -327.057 PRESSAVG: 50500 49.4298 -40.0882 9.23749 -40.0882 1.72933 -31.349 9.23749 -31.349 0.334637 GPRESSAVG: 50500 49.1947 -38.1531 9.21554 -38.5297 2.03754 -31.7818 8.06859 -31.6551 -0.207281 TIMING: 50500 CPU: 434.754, 0.00853731/step Wall: 434.754, 0.00853732/step, 0.117388 hours remaining, 3832.332031 MB of memory in use. ENERGY: 50500 1889.7073 10378.3432 6935.2496 79.9936 -67732.2673 -691.5331 0.0000 0.0000 21922.6868 -27217.8197 309.8006 -49140.5066 -27056.8290 310.0907 15.4373 41.9041 311252.5432 17.1646 17.0083 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 -129.326 -71.2395 291.773 -71.2395 -406.785 115.521 291.773 115.521 -365.648 GPRESSURE: 51000 -308.676 106.024 207.599 -173.225 -211.119 89.1955 406.643 117.617 -316.095 PRESSAVG: 51000 -135.229 -28.4161 16.9945 -28.4161 16.2025 -38.2649 16.9945 -38.2649 -6.58774 GPRESSAVG: 51000 -132.268 -25.9404 17.6697 -28.3597 15.9443 -37.1454 18.6599 -36.6285 -8.84777 TIMING: 51000 CPU: 439.121, 0.00873414/step Wall: 439.121, 0.00873414/step, 0.118881 hours remaining, 3832.332031 MB of memory in use. ENERGY: 51000 1896.2684 10347.3860 6842.9236 90.0219 -67967.8268 -581.2397 0.0000 0.0000 21656.4511 -27716.0156 306.0382 -49372.4667 -27702.4550 309.2925 -300.5864 -278.6300 310307.8490 -41.8715 -41.7239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 463.831 LDB: ============== END OF LOAD BALANCING =============== 463.832 LDB: =============== DONE WITH MIGRATION ================ 463.832 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 464.174 LDB: Largest compute 1136 load 0.049782 is 16.6% of average load 0.299554 LDB: Average compute 0.010246 is 3.4% of average load 0.299554 LDB: TIME 464.176 LOAD: AVG 0.299554 MAX 0.329294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.33 MB LDB: TIME 464.179 LOAD: AVG 0.299554 MAX 0.329294 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3832.33 MB LDB: TIME 464.184 LOAD: AVG 0.299554 MAX 0.315831 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3832.33 MB LDB: ============== END OF LOAD BALANCING =============== 464.187 LDB: =============== DONE WITH MIGRATION ================ 464.19 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 307.298 -170.161 -220.108 -170.161 257.072 -313.884 -220.108 -313.884 446.995 GPRESSURE: 51500 235.483 -328.533 -169.118 -176.468 388.636 -366.416 -3.43538 -45.2566 430.164 PRESSAVG: 51500 -20.314 -18.0912 3.78327 -18.0912 -96.7534 24.3308 3.78327 24.3308 -0.441413 GPRESSAVG: 51500 -22.4241 -20.4747 3.17613 -18.009 -96.2567 24.8549 2.94814 23.5593 1.3571 TIMING: 51500 CPU: 443.421, 0.00859956/step Wall: 443.421, 0.00859956/step, 0.115855 hours remaining, 3832.332031 MB of memory in use. ENERGY: 51500 1811.1090 10270.6854 6852.2918 92.2884 -67832.8693 -601.3281 0.0000 0.0000 21959.8085 -27448.0143 310.3251 -49407.8228 -27216.3450 307.9743 337.1219 351.4279 310352.1652 -39.1696 -39.1079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES 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 483.343 -220.764 336.306 -220.764 238.618 278.685 336.306 278.685 866.651 GPRESSURE: 52000 444.811 -167.06 352.605 -129.143 414.621 89.9323 276.575 314.823 764.305 PRESSAVG: 52000 -126.409 3.55699 102.333 3.55699 -7.73731 -4.73021 102.333 -4.73021 12.0444 GPRESSAVG: 52000 -126.528 3.22849 102.426 1.62851 -8.13089 -5.99209 100.385 -4.04109 11.8277 TIMING: 52000 CPU: 447.723, 0.00860378/step Wall: 447.723, 0.00860378/step, 0.114717 hours remaining, 3832.332031 MB of memory in use. ENERGY: 52000 1801.9750 10279.9917 6927.4830 97.0939 -68105.0820 -436.6224 0.0000 0.0000 22059.9328 -27375.2280 311.7400 -49435.1608 -27113.0960 309.0889 529.5372 541.2457 311422.4535 -40.7006 -40.9436 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 -390.078 -29.8959 205.801 -29.8959 -279.919 311.967 205.801 311.967 -820.899 GPRESSURE: 52500 -422.829 -38.3533 181.481 144.018 -198.61 323.736 12.1198 270.674 -835.909 PRESSAVG: 52500 25.9893 17.7859 45.8658 17.7859 22.132 -36.0658 45.8658 -36.0658 32.8408 GPRESSAVG: 52500 27.0319 18.4493 46.636 18.7289 21.6122 -36.0259 44.7382 -39.2779 31.1241 TIMING: 52500 CPU: 451.987, 0.00852731/step Wall: 451.987, 0.00852731/step, 0.112513 hours remaining, 3832.332031 MB of memory in use. ENERGY: 52500 1900.4330 10475.2622 6784.1626 85.4242 -67961.1032 -678.7622 0.0000 0.0000 21907.7770 -27486.8063 309.5899 -49394.5833 -27263.3337 309.1902 -496.9654 -485.7825 311331.9952 26.9874 26.5894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 477.534 LDB: ============== END OF LOAD BALANCING =============== 477.534 LDB: =============== DONE WITH MIGRATION ================ 477.535 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 477.877 LDB: Largest compute 1136 load 0.049273 is 16.5% of average load 0.299408 LDB: Average compute 0.010243 is 3.4% of average load 0.299408 LDB: TIME 477.879 LOAD: AVG 0.299408 MAX 0.330083 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.33 MB LDB: TIME 477.882 LOAD: AVG 0.299408 MAX 0.330083 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3832.33 MB LDB: TIME 477.884 LOAD: AVG 0.299408 MAX 0.315378 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3832.33 MB LDB: ============== END OF LOAD BALANCING =============== 477.887 LDB: =============== DONE WITH MIGRATION ================ 477.889 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 59.5347 176.492 -48.2464 176.492 -393.32 205.889 -48.2464 205.889 254.517 GPRESSURE: 53000 29.4675 154.421 -116.083 54.6557 -373.263 189.693 311.494 -9.33911 265.354 PRESSAVG: 53000 91.6233 6.17204 8.28754 6.17204 57.7841 -11.7543 8.28754 -11.7543 -0.744116 GPRESSAVG: 53000 92.2111 6.83887 6.25531 4.75827 58.547 -12.7415 9.06573 -12.2328 -2.26227 TIMING: 53000 CPU: 456.277, 0.00858147/step Wall: 456.277, 0.00858147/step, 0.112036 hours remaining, 3832.332031 MB of memory in use. ENERGY: 53000 1833.1582 10294.0863 6840.9241 82.7574 -68159.3706 -468.6570 0.0000 0.0000 22009.4143 -27567.6873 311.0261 -49577.1016 -27349.3541 309.3122 -26.4229 -26.1472 310559.3264 49.5544 49.4986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 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 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 245.852 -172.194 -85.4849 -172.194 -478.646 29.1161 -85.4849 29.1161 -27.4637 GPRESSURE: 53500 358.82 -93.502 -109.111 115.663 -378.589 -136.772 -105.522 -130.554 -198.743 PRESSAVG: 53500 97.4525 -14.9713 -17.5621 -14.9713 39.8001 61.6784 -17.5621 61.6784 -12.3316 GPRESSAVG: 53500 98.1565 -16.7395 -17.1273 -15.4823 38.9644 62.1802 -20.2138 60.9182 -13.0539 TIMING: 53500 CPU: 460.606, 0.0086573/step Wall: 460.606, 0.0086573/step, 0.111823 hours remaining, 3832.332031 MB of memory in use. ENERGY: 53500 1872.3800 10363.9607 6912.4946 82.5783 -67943.8152 -708.2771 0.0000 0.0000 21662.8555 -27757.8231 306.1287 -49420.6786 -27654.9013 309.4322 -86.7528 -72.8376 310164.1901 41.6404 41.3557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 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 -385.84 82.7376 -183.205 82.7376 -360.723 -310.183 -183.205 -310.183 -194.575 GPRESSURE: 54000 -54.2403 135.465 -116.71 124.847 -619.901 -361.873 -236.416 -593.789 -267.404 PRESSAVG: 54000 -64.5683 12.3937 -8.46554 12.3937 -20.1729 -28.1413 -8.46554 -28.1413 17.1542 GPRESSAVG: 54000 -64.0694 12.6059 -8.25091 12.4906 -21.8746 -27.3136 -8.87472 -27.9494 16.1082 TIMING: 54000 CPU: 464.873, 0.00853448/step Wall: 464.873, 0.00853448/step, 0.109052 hours remaining, 3838.332031 MB of memory in use. ENERGY: 54000 1898.3764 10413.9539 6848.9300 85.5996 -67969.2726 -714.4970 0.0000 0.0000 21754.9857 -27681.9240 307.4307 -49436.9097 -27685.6213 308.3684 -313.7125 -313.8484 311461.1744 -22.5290 -23.2786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -508.82 304.77 -115.473 304.77 -86.502 -178.184 -115.473 -178.184 80.3847 GPRESSURE: 54500 -440.052 33.5296 -40.2006 423.213 -76.4258 -127.847 63.4412 -152.598 50.7678 PRESSAVG: 54500 70.797 43.0283 -85.9596 43.0283 9.67361 -63.4041 -85.9596 -63.4041 -2.37776 GPRESSAVG: 54500 71.6401 41.4713 -86.0534 44.157 11.1777 -63.7825 -85.7545 -61.7224 -2.341 TIMING: 54500 CPU: 469.139, 0.0085314/step Wall: 469.139, 0.0085314/step, 0.107827 hours remaining, 3838.332031 MB of memory in use. ENERGY: 54500 1915.7193 10287.3748 6841.8171 80.0650 -67918.4075 -626.2722 0.0000 0.0000 21941.5959 -27478.1077 310.0678 -49419.7036 -27343.6589 308.8443 -171.6459 -155.2368 311137.8935 26.0309 26.8256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 491.288 LDB: ============== END OF LOAD BALANCING =============== 491.288 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 491.29 LDB: ============= START OF LOAD BALANCING ============== 491.632 LDB: Largest compute 1136 load 0.045473 is 15.1% of average load 0.300196 LDB: Average compute 0.010247 is 3.4% of average load 0.300196 LDB: TIME 491.635 LOAD: AVG 0.300196 MAX 0.32515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.33 MB LDB: TIME 491.638 LOAD: AVG 0.300196 MAX 0.32515 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: TIME 491.641 LOAD: AVG 0.300196 MAX 0.316715 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: ============== END OF LOAD BALANCING =============== 491.643 LDB: =============== DONE WITH MIGRATION ================ 491.646 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 -591.446 241.677 58.3907 241.677 -119.726 -110.7 58.3907 -110.7 -769.493 GPRESSURE: 55000 -506.247 188.399 135.021 152.745 -204.144 -27.9738 170.473 -142.316 -713.719 PRESSAVG: 55000 77.485 54.5488 -26.3049 54.5488 4.28314 -38.5588 -26.3049 -38.5588 -3.31734 GPRESSAVG: 55000 78.86 55.0171 -26.2616 53.5483 2.50885 -39.1192 -24.5513 -40.5149 -3.20779 TIMING: 55000 CPU: 473.447, 0.00861571/step Wall: 473.447, 0.00861571/step, 0.107696 hours remaining, 3838.332031 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 1859.3672 10347.4016 6877.9116 89.4745 -67876.5845 -696.6171 0.0000 0.0000 21979.6331 -27419.4135 310.6053 -49399.0466 -27244.4900 309.4168 -493.5550 -474.7034 310694.7166 26.1503 26.0537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -350.968 -132.232 24.9589 -132.232 -74.0714 -69.9912 24.9589 -69.9912 -440.183 GPRESSURE: 55500 -430.271 -227.925 194.695 -193.94 64.6008 75.4248 71.9439 -69.5658 -394.676 PRESSAVG: 55500 43.9949 -14.7317 27.5648 -14.7317 72.0574 -14.4923 27.5648 -14.4923 0.26184 GPRESSAVG: 55500 43.3656 -13.6475 27.2378 -14.9814 72.1107 -11.5392 26.4266 -15.9266 1.12021 TIMING: 55500 CPU: 477.722, 0.00855023/step Wall: 477.722, 0.00855022/step, 0.10569 hours remaining, 3838.332031 MB of memory in use. ENERGY: 55500 1888.2456 10320.2892 6869.4424 84.7992 -67797.1759 -754.9389 0.0000 0.0000 21909.1974 -27480.1410 309.6099 -49389.3384 -27300.5987 309.9324 -288.4075 -253.4490 311205.5316 38.7714 38.8655 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 -189.419 155.647 116.392 155.647 -12.8867 -18.9558 116.392 -18.9558 -430.619 GPRESSURE: 56000 -73.5165 133.318 137.488 34.0121 -62.8915 -42.6464 -23.6266 7.9696 -481.74 PRESSAVG: 56000 36.011 -54.7002 44.0496 -54.7002 143.046 77.0984 44.0496 77.0984 -10.649 GPRESSAVG: 56000 36.656 -53.2705 42.8001 -59.143 142.696 75.1344 46.0417 78.2756 -10.0833 TIMING: 56000 CPU: 481.987, 0.00852945/step Wall: 481.987, 0.00852946/step, 0.104249 hours remaining, 3838.332031 MB of memory in use. ENERGY: 56000 1895.4711 10427.1882 6875.2776 76.7645 -68196.7307 -478.2664 0.0000 0.0000 21983.8580 -27416.4377 310.6650 -49400.2957 -27228.8227 309.5599 -210.9748 -206.0494 311216.6526 56.1361 56.4231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 504.971 LDB: ============== END OF LOAD BALANCING =============== 504.971 LDB: =============== DONE WITH MIGRATION ================ 504.972 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 505.311 LDB: Largest compute 1136 load 0.046636 is 15.6% of average load 0.299248 LDB: Average compute 0.010230 is 3.4% of average load 0.299248 LDB: TIME 505.314 LOAD: AVG 0.299248 MAX 0.326451 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.33 MB LDB: TIME 505.316 LOAD: AVG 0.299248 MAX 0.326451 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: TIME 505.32 LOAD: AVG 0.299248 MAX 0.315685 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: ============== END OF LOAD BALANCING =============== 505.323 LDB: =============== DONE WITH MIGRATION ================ 505.325 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 -32.1296 -164.51 -142.544 -164.51 -196.587 -272.856 -142.544 -272.856 963.694 GPRESSURE: 56500 5.41873 96.6523 35.691 -229.98 -144.684 -257.496 -109.88 -191.108 1002.07 PRESSAVG: 56500 -83.3069 -68.4636 -12.6321 -68.4636 -39.4288 -8.4543 -12.6321 -8.4543 5.25048 GPRESSAVG: 56500 -83.0751 -68.1914 -12.9615 -63.7812 -40.5425 -8.12527 -12.003 -8.21222 4.90441 TIMING: 56500 CPU: 486.274, 0.0085744/step Wall: 486.274, 0.0085744/step, 0.103607 hours remaining, 3838.332031 MB of memory in use. ENERGY: 56500 1822.7746 10296.6365 6907.6162 81.7294 -67826.6496 -560.5186 0.0000 0.0000 21938.8604 -27339.5511 310.0291 -49278.4115 -27152.4788 309.4295 244.9923 287.6017 311402.4179 -39.1617 -39.5710 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 -147.238 78.16 87.3894 78.16 -267.12 -40.6409 87.3894 -40.6409 549.778 GPRESSURE: 57000 -306.081 262.37 107.481 -90.4117 -196.04 -68.5058 -9.10928 -2.97744 601.859 PRESSAVG: 57000 24.0305 -6.96183 3.8856 -6.96183 24.0511 -36.9255 3.8856 -36.9255 -10.9618 GPRESSAVG: 57000 23.5991 -7.74146 5.49945 -7.2277 23.1584 -35.8776 5.43972 -37.5079 -8.90925 TIMING: 57000 CPU: 490.575, 0.00860182/step Wall: 490.575, 0.00860182/step, 0.102744 hours remaining, 3838.332031 MB of memory in use. ENERGY: 57000 1853.6729 10256.6307 6891.6647 81.0290 -67833.2426 -614.7803 0.0000 0.0000 21928.5276 -27436.4979 309.8831 -49365.0255 -27234.7960 309.5156 45.1400 33.2459 311591.7810 12.3732 12.6161 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 690.657 -165.868 -442.022 -165.868 524.768 -39.3058 -442.022 -39.3058 345.359 GPRESSURE: 57500 735.977 -114.533 -492.836 150.477 562.676 -30.8154 -492.538 -134.528 354.796 PRESSAVG: 57500 -67.4299 31.1126 -20.5162 31.1126 -117.2 -34.1056 -20.5162 -34.1056 -2.94805 GPRESSAVG: 57500 -68.0351 30.7406 -21.9718 31.1855 -115.208 -32.9512 -19.8656 -35.271 -4.32319 TIMING: 57500 CPU: 494.853, 0.0085566/step Wall: 494.853, 0.0085566/step, 0.101015 hours remaining, 3838.332031 MB of memory in use. ENERGY: 57500 1889.8309 10300.5661 6891.6280 89.5659 -68011.1646 -514.6274 0.0000 0.0000 21949.1390 -27405.0620 310.1744 -49354.2010 -27222.1308 309.1195 520.2610 551.1493 310139.6659 -62.5261 -62.5222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 518.704 LDB: ============== END OF LOAD BALANCING =============== 518.704 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 518.706 LDB: ============= START OF LOAD BALANCING ============== 519.05 LDB: Largest compute 1136 load 0.053705 is 17.9% of average load 0.299391 LDB: Average compute 0.010254 is 3.4% of average load 0.299391 LDB: TIME 519.052 LOAD: AVG 0.299391 MAX 0.329799 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.33 MB LDB: TIME 519.055 LOAD: AVG 0.299391 MAX 0.329799 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: TIME 519.06 LOAD: AVG 0.299391 MAX 0.315806 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: ============== END OF LOAD BALANCING =============== 519.062 LDB: =============== DONE WITH MIGRATION ================ 519.064 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58000 TO 310 KELVIN. PRESSURE: 58000 -48.9292 475.645 46.1382 475.645 361.744 281.363 46.1382 281.363 148.342 GPRESSURE: 58000 -68.2432 350.865 185.785 536.079 395.133 380.381 127.04 111.184 233.992 PRESSAVG: 58000 28.1417 18.1305 32.4093 18.1305 36.9182 18.5588 32.4093 18.5588 -7.00654 GPRESSAVG: 58000 27.8333 18.9068 31.287 18.2513 36.9075 16.4928 33.8518 18.4752 -7.45089 TIMING: 58000 CPU: 499.154, 0.0086029/step Wall: 499.154, 0.0086029/step, 0.100367 hours remaining, 3838.332031 MB of memory in use. ENERGY: 58000 1875.8646 10425.2102 6915.9611 87.0192 -67744.1710 -588.0699 0.0000 0.0000 22288.7240 -26739.4619 314.9732 -49028.1859 -26333.1917 310.2159 153.7192 186.9607 311254.0592 19.3511 19.0966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 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 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -261.845 180.072 -179.933 180.072 -509.468 -104.072 -179.933 -104.072 249.134 GPRESSURE: 58500 -146.09 -38.9876 -126.813 84.9696 -263.826 -227.348 -159.481 -58.2554 97.8894 PRESSAVG: 58500 26.6258 44.9173 -7.13169 44.9173 18.5189 -14.6925 -7.13169 -14.6925 6.37993 GPRESSAVG: 58500 28.5324 44.8044 -7.48514 43.9504 19.3596 -15.444 -10.8746 -12.7829 3.81222 TIMING: 58500 CPU: 503.434, 0.00855876/step Wall: 503.434, 0.00855876/step, 0.0986635 hours remaining, 3838.332031 MB of memory in use. ENERGY: 58500 1860.3079 10489.9925 6888.3823 72.3460 -67464.6973 -844.2752 0.0000 0.0000 21815.4829 -27182.4609 308.2856 -48997.9439 -27111.2019 311.9407 -174.0597 -104.0088 311660.3157 17.1749 17.2347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 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 -579.892 316.182 -52.9068 316.182 -332.855 -125.785 -52.9068 -125.785 -4.75365 GPRESSURE: 59000 -624.119 210.83 -148.351 310.994 -162.961 -97.9719 32.1597 -68.102 -62.9691 PRESSAVG: 59000 -48.7732 72.28 -24.9795 72.28 12.4819 -28.124 -24.9795 -28.124 3.04125 GPRESSAVG: 59000 -47.934 73.5254 -24.7325 70.9132 12.5157 -28.1227 -26.0298 -27.4715 3.46913 TIMING: 59000 CPU: 507.671, 0.00847386/step Wall: 507.671, 0.00847386/step, 0.0965078 hours remaining, 3838.332031 MB of memory in use. ENERGY: 59000 1910.8145 10334.2679 6896.6039 100.8507 -67573.9877 -760.4809 0.0000 0.0000 22012.4441 -27079.4874 311.0690 -49091.9315 -26849.4634 310.3604 -305.8334 -283.3497 311228.7052 -11.0834 -10.6497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 532.343 LDB: ============== END OF LOAD BALANCING =============== 532.344 LDB: =============== DONE WITH MIGRATION ================ 532.344 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 532.683 LDB: Largest compute 1136 load 0.048284 is 16.1% of average load 0.300054 LDB: Average compute 0.010251 is 3.4% of average load 0.300054 LDB: TIME 532.687 LOAD: AVG 0.300054 MAX 0.333018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.33 MB LDB: TIME 532.688 LOAD: AVG 0.300054 MAX 0.333018 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: TIME 532.692 LOAD: AVG 0.300054 MAX 0.316559 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: ============== END OF LOAD BALANCING =============== 532.695 LDB: =============== DONE WITH MIGRATION ================ 532.697 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 -674.822 321.847 -380.582 321.847 -340.609 73.4396 -380.582 73.4396 -59.7375 GPRESSURE: 59500 -580.441 337.738 -111.87 266.381 -396.373 -175.347 -649.485 78.158 35.2341 PRESSAVG: 59500 -20.09 19.2919 12.4827 19.2919 103.254 -61.0771 12.4827 -61.0771 1.63977 GPRESSAVG: 59500 -19.6175 19.8386 12.5649 19.8152 104.078 -62.899 12.2346 -59.5397 1.15611 TIMING: 59500 CPU: 511.928, 0.00851427/step Wall: 511.928, 0.00851427/step, 0.0957855 hours remaining, 3838.332031 MB of memory in use. ENERGY: 59500 1884.1832 10349.0123 6887.7433 82.8138 -67692.5890 -744.1705 0.0000 0.0000 21971.3113 -27261.6956 310.4877 -49233.0069 -27062.4077 311.3236 -358.3897 -313.8598 310699.7350 28.2679 28.5388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -526.15 -316.639 -36.7374 -316.639 93.4008 227.135 -36.7374 227.135 -235.3 GPRESSURE: 60000 -347.491 17.238 57.0814 -368.833 -3.07228 234.095 -134.25 277.856 -287.107 PRESSAVG: 60000 -54.4452 -14.6069 33.3653 -14.6069 15.8689 -55.0026 33.3653 -55.0026 16.017 GPRESSAVG: 60000 -50.9556 -14.0434 32.9497 -12.0919 14.0678 -52.7279 33.5082 -56.8084 15.218 TIMING: 60000 CPU: 516.197, 0.0085379/step Wall: 516.197, 0.0085379/step, 0.0948656 hours remaining, 3838.332031 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 1799.0663 10278.6218 6892.7347 79.3748 -67863.1363 -584.3949 0.0000 0.0000 21927.8502 -27469.8834 309.8735 -49397.7335 -27430.2506 310.7664 -222.6832 -212.5568 311007.6600 -7.5198 -7.2233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 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 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 274.231 -8.34787 65.6506 -8.34787 328.949 10.4844 65.6506 10.4844 -293.351 GPRESSURE: 60500 327.491 -159.492 -100.92 -82.4613 321.107 -159.043 54.6481 276.113 -287.841 PRESSAVG: 60500 -58.0406 -3.98279 79.9233 -3.98279 -21.7608 -30.5816 79.9233 -30.5816 -6.48772 GPRESSAVG: 60500 -57.4064 -4.06665 79.3589 -1.50669 -21.8116 -30.9976 78.7683 -31.1575 -5.58165 TIMING: 60500 CPU: 520.488, 0.00858231/step Wall: 520.488, 0.00858231/step, 0.094167 hours remaining, 3838.332031 MB of memory in use. ENERGY: 60500 1863.3076 10406.8256 6864.9063 88.4217 -67769.0282 -681.9511 0.0000 0.0000 22051.5203 -27175.9979 311.6212 -49227.5182 -26989.0425 310.2496 103.2760 120.2526 310939.6125 -28.7631 -28.2665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 546.035 LDB: ============== END OF LOAD BALANCING =============== 546.035 LDB: =============== DONE WITH MIGRATION ================ 546.036 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 546.38 LDB: Largest compute 1114 load 0.048845 is 16.3% of average load 0.300166 LDB: Average compute 0.010243 is 3.4% of average load 0.300166 LDB: TIME 546.383 LOAD: AVG 0.300166 MAX 0.325069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.33 MB LDB: TIME 546.386 LOAD: AVG 0.300166 MAX 0.325069 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: TIME 546.388 LOAD: AVG 0.300166 MAX 0.316483 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: ============== END OF LOAD BALANCING =============== 546.391 LDB: =============== DONE WITH MIGRATION ================ 546.394 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 339.381 172.197 -194.385 172.197 277.399 181.015 -194.385 181.015 -216.583 GPRESSURE: 61000 449.853 0.523287 -146.354 -39.7396 205.149 99.5134 -116.45 16.4276 -171.091 PRESSAVG: 61000 6.86726 -11.6809 92.9829 -11.6809 61.6549 -39.2882 92.9829 -39.2882 4.31489 GPRESSAVG: 61000 6.20386 -11.5969 92.6354 -12.0412 62.6836 -37.3516 91.9454 -38.8057 3.82515 TIMING: 61000 CPU: 524.785, 0.00859436/step Wall: 524.785, 0.00859436/step, 0.0931056 hours remaining, 3838.332031 MB of memory in use. ENERGY: 61000 1825.4640 10375.3364 6884.4969 86.6964 -67877.3230 -606.2949 0.0000 0.0000 22043.3136 -27268.3106 311.5052 -49311.6242 -26960.7026 309.3800 133.3993 161.3034 311158.6482 24.2790 24.2375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 307.18 129.881 -166.611 129.881 -233.516 60.0835 -166.611 60.0835 -451.588 GPRESSURE: 61500 217.227 -21.2095 -210.11 67.3557 -116.728 26.9799 -345.952 65.8118 -506.211 PRESSAVG: 61500 2.57475 33.5918 -22.7668 33.5918 21.0847 3.13456 -22.7668 3.13456 -4.16039 GPRESSAVG: 61500 2.31351 31.5094 -22.1305 33.8197 20.4713 1.57594 -23.8604 1.34726 -3.3954 TIMING: 61500 CPU: 529.076, 0.00858087/step Wall: 529.076, 0.00858087/step, 0.0917676 hours remaining, 3838.332031 MB of memory in use. ENERGY: 61500 1914.3093 10444.7487 6871.8958 69.6437 -67613.3037 -718.1237 0.0000 0.0000 21960.7286 -27070.1013 310.3381 -49030.8299 -26936.4621 311.7797 -125.9748 -135.2375 311875.4472 6.4997 6.4631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 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 317.721 281.387 164.174 281.387 4.94494 134.929 164.174 134.929 -206.604 GPRESSURE: 62000 285.444 150.324 23.3875 163.885 55.126 120.503 114.794 147.944 -153.586 PRESSAVG: 62000 -53.9895 32.3429 -37.8394 32.3429 -15.1877 33.1529 -37.8394 33.1529 6.87478 GPRESSAVG: 62000 -53.6246 32.408 -39.0772 31.2102 -14.4717 32.8203 -38.2828 33.9812 6.71161 TIMING: 62000 CPU: 533.346, 0.00854093/step Wall: 533.346, 0.00854093/step, 0.0901543 hours remaining, 3838.332031 MB of memory in use. ENERGY: 62000 1820.5236 10407.5330 6906.7534 88.7172 -67965.0560 -505.2184 0.0000 0.0000 21941.7280 -27305.0191 310.0696 -49246.7471 -27142.2342 310.8633 38.6876 62.3280 311479.8989 -20.7675 -20.4615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 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 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 171.463 -315.284 45.2119 -315.284 -187.672 -28.4148 45.2119 -28.4148 388.269 GPRESSURE: 62500 50.5118 -402.414 -19.3798 -187.796 -110.991 -187.252 218.17 -5.52175 419.04 PRESSAVG: 62500 -96.3437 44.7014 41.3375 44.7014 -115.732 -17.1696 41.3375 -17.1696 1.52231 GPRESSAVG: 62500 -98.2819 43.7429 41.3281 44.6168 -115.129 -18.5418 41.2903 -18.0576 -0.147232 TIMING: 62500 CPU: 537.634, 0.00857638/step Wall: 537.634, 0.00857638/step, 0.0893373 hours remaining, 3838.332031 MB of memory in use. ENERGY: 62500 1866.1607 10462.9188 6849.8932 84.9980 -67800.7375 -608.9766 0.0000 0.0000 21795.7304 -27350.0131 308.0065 -49145.7435 -27243.3079 310.3886 124.0200 119.5203 310315.9141 -70.1845 -71.1862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 559.77 LDB: ============== END OF LOAD BALANCING =============== 559.77 LDB: =============== DONE WITH MIGRATION ================ 559.771 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 560.113 LDB: Largest compute 1114 load 0.047997 is 16.0% of average load 0.300123 LDB: Average compute 0.010272 is 3.4% of average load 0.300123 LDB: TIME 560.116 LOAD: AVG 0.300123 MAX 0.32953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.33 MB LDB: TIME 560.119 LOAD: AVG 0.300123 MAX 0.32953 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: TIME 560.122 LOAD: AVG 0.300123 MAX 0.316593 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: ============== END OF LOAD BALANCING =============== 560.124 LDB: =============== DONE WITH MIGRATION ================ 560.127 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 91.4656 -151.205 4.74156 -151.205 -88.2665 -183.132 4.74156 -183.132 -153.609 GPRESSURE: 63000 -3.34335 16.0323 -30.8818 30.9003 20.5948 -179.568 -175.321 130.955 -154.216 PRESSAVG: 63000 -51.5532 1.25307 48.2714 1.25307 5.74315 -15.8401 48.2714 -15.8401 2.12207 GPRESSAVG: 63000 -51.0694 1.20504 48.1423 2.3162 6.43787 -13.344 50.0694 -18.0197 -0.181015 TIMING: 63000 CPU: 541.945, 0.00862211/step Wall: 541.945, 0.00862211/step, 0.0886161 hours remaining, 3838.332031 MB of memory in use. ENERGY: 63000 1849.4962 10303.3676 6875.7642 76.3189 -67916.8876 -608.2087 0.0000 0.0000 22031.1375 -27389.0119 311.3331 -49420.1494 -27254.7388 309.7066 -50.1368 -45.6548 310637.8729 -14.5627 -14.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 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 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 -134.664 320.101 -107.63 320.101 -293.796 478.333 -107.63 478.333 -165.254 GPRESSURE: 63500 -101.998 333.116 43.7836 244.593 -278.552 626.824 -72.503 365.533 -189.831 PRESSAVG: 63500 -31.5877 57.7696 -13.1293 57.7696 -119.999 41.7292 -13.1293 41.7292 -10.0958 GPRESSAVG: 63500 -31.359 54.4741 -12.5965 60.5049 -118.946 41.4014 -9.15508 41.6717 -9.92584 TIMING: 63500 CPU: 546.215, 0.00854034/step Wall: 546.215, 0.00854034/step, 0.0865896 hours remaining, 3838.332031 MB of memory in use. ENERGY: 63500 1875.2256 10363.5265 6850.5981 85.1921 -67723.2753 -692.5845 0.0000 0.0000 22037.4257 -27203.8917 311.4220 -49241.3174 -27004.0127 309.6211 -197.9047 -190.1269 311393.5425 -53.8941 -53.4103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 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 362.502 -130.515 77.9262 -130.515 248.913 391.861 77.9262 391.861 21.9983 GPRESSURE: 64000 312.036 -199.23 125.304 -46.5305 306.307 289.742 216.468 250.732 47.7117 PRESSAVG: 64000 -79.0654 41.4576 26.2584 41.4576 -69.032 22.2309 26.2584 22.2309 18.8083 GPRESSAVG: 64000 -79.3255 41.4967 27.33 40.7972 -70.0177 23.1852 29.2427 21.842 19.4219 TIMING: 64000 CPU: 550.503, 0.00857413/step Wall: 550.503, 0.00857413/step, 0.0857413 hours remaining, 3838.332031 MB of memory in use. ENERGY: 64000 1862.7029 10231.2837 6810.4784 83.3750 -67886.1493 -589.4523 0.0000 0.0000 22014.3995 -27473.3621 311.0966 -49487.7617 -27255.3800 309.5541 211.1381 222.0183 312059.5367 -43.0964 -43.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 573.503 LDB: ============== END OF LOAD BALANCING =============== 573.503 LDB: =============== DONE WITH MIGRATION ================ 573.504 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 573.848 LDB: Largest compute 3197 load 0.047804 is 16.0% of average load 0.299323 LDB: Average compute 0.010232 is 3.4% of average load 0.299323 LDB: TIME 573.851 LOAD: AVG 0.299323 MAX 0.323779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.33 MB LDB: TIME 573.854 LOAD: AVG 0.299323 MAX 0.323779 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: TIME 573.857 LOAD: AVG 0.299323 MAX 0.315753 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3838.33 MB LDB: ============== END OF LOAD BALANCING =============== 573.859 LDB: =============== DONE WITH MIGRATION ================ 573.862 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 -118.367 -68.696 -103.239 -68.696 87.5334 485.705 -103.239 485.705 -679.779 GPRESSURE: 64500 -0.853485 -75.1745 90.1594 -48.7821 8.27727 451.299 -132.664 292.418 -654.226 PRESSAVG: 64500 -11.2375 52.6758 39.181 52.6758 -28.4325 -7.63489 39.181 -7.63489 -7.49668 GPRESSAVG: 64500 -9.7588 54.8315 40.1247 52.1764 -29.0711 -8.74209 37.2987 -6.81476 -6.64979 TIMING: 64500 CPU: 554.808, 0.008611/step Wall: 554.808, 0.008611/step, 0.084914 hours remaining, 3838.332031 MB of memory in use. ENERGY: 64500 1862.8882 10442.1940 6902.8146 75.4571 -67841.8564 -709.1758 0.0000 0.0000 21746.0481 -27521.6301 307.3044 -49267.6782 -27368.6287 309.4634 -236.8707 -215.6008 310368.5702 -15.7222 -15.1599 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 -751.274 395.668 120.53 395.668 -213.961 286.062 120.53 286.062 -146.297 GPRESSURE: 65000 -843.525 327.122 72.3732 446.86 -103.276 86.9581 90.8427 504.037 -164.729 PRESSAVG: 65000 -35.9072 27.6799 -41.7907 27.6799 28.4826 32.674 -41.7907 32.674 -2.81819 GPRESSAVG: 65000 -35.9294 28.8616 -40.7353 29.1996 27.4371 33.4159 -41.6306 31.5696 -2.37167 TIMING: 65000 CPU: 559.102, 0.00858733/step Wall: 559.102, 0.00858733/step, 0.0834879 hours remaining, 3838.332031 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 1848.5753 10371.3086 6821.4455 84.6674 -67572.6795 -807.1361 0.0000 0.0000 21897.1744 -27356.6445 309.4400 -49253.8189 -27154.8003 308.9191 -370.5105 -370.5100 312100.1923 -3.4142 -3.6213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -233.008 123.717 359.501 123.717 -61.3195 -252.108 359.501 -252.108 457.064 GPRESSURE: 65500 -269.886 67.8822 352.916 219.745 14.7983 6.25488 242.79 -332.119 500.25 PRESSAVG: 65500 -2.57347 -0.41793 -19.3825 -0.41793 62.573 -14.6767 -19.3825 -14.6767 -1.3452 GPRESSAVG: 65500 -1.69952 2.62173 -18.2064 -0.348668 61.2942 -13.5763 -18.4786 -15.815 0.152915 TIMING: 65500 CPU: 563.387, 0.00857067/step Wall: 563.387, 0.00857067/step, 0.0821356 hours remaining, 3844.332031 MB of memory in use. ENERGY: 65500 1862.1150 10319.1459 6875.8272 87.4361 -67839.7503 -625.6197 0.0000 0.0000 21948.5490 -27372.2967 310.1660 -49320.8457 -27193.0698 309.9445 54.2455 81.7206 311728.7935 19.5514 19.9159 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 ============== 587.251 LDB: ============== END OF LOAD BALANCING =============== 587.251 LDB: =============== DONE WITH MIGRATION ================ 587.252 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 587.594 LDB: Largest compute 3194 load 0.046602 is 15.6% of average load 0.299400 LDB: Average compute 0.010239 is 3.4% of average load 0.299400 LDB: TIME 587.597 LOAD: AVG 0.2994 MAX 0.327363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.33 MB LDB: TIME 587.599 LOAD: AVG 0.2994 MAX 0.327363 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3844.33 MB LDB: TIME 587.604 LOAD: AVG 0.2994 MAX 0.315845 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3844.33 MB LDB: ============== END OF LOAD BALANCING =============== 587.607 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.61 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 92.3583 -136.689 -186.392 -136.689 695.794 -207.151 -186.392 -207.151 758.578 GPRESSURE: 66000 216.327 -168.715 -196.923 -148.702 692.083 -274.822 35.0735 -274.567 697.67 PRESSAVG: 66000 6.93463 79.6234 25.7294 79.6234 175.635 -1.84807 25.7294 -1.84807 -1.21487 GPRESSAVG: 66000 7.029 81.1259 26.4218 78.7085 174.064 -1.78688 25.8018 -2.31351 -1.22932 TIMING: 66000 CPU: 567.71, 0.00864576/step Wall: 567.71, 0.00864576/step, 0.0816544 hours remaining, 3844.332031 MB of memory in use. ENERGY: 66000 1865.8180 10181.5633 6910.1783 91.5956 -67750.2658 -609.0638 0.0000 0.0000 21998.1239 -27312.0504 310.8666 -49310.1744 -27142.3082 309.3432 515.5768 535.3601 312416.7687 60.4517 59.9547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -162.169 261.554 -2.82876 261.554 13.1691 -217.583 -2.82876 -217.583 -87.3303 GPRESSURE: 66500 -89.8047 325.14 -53.5435 329.66 20.4838 -233.521 -117.565 -171.879 -139.192 PRESSAVG: 66500 22.4497 31.8991 15.5995 31.8991 41.7963 28.1042 15.5995 28.1042 3.86628 GPRESSAVG: 66500 23.3543 30.4831 14.6338 32.2586 42.0211 29.7054 16.777 29.6758 4.63309 TIMING: 66500 CPU: 571.954, 0.00848913/step Wall: 571.954, 0.00848913/step, 0.0789961 hours remaining, 3844.332031 MB of memory in use. ENERGY: 66500 1886.9981 10282.1808 6916.7163 95.0837 -67642.5078 -523.2466 0.0000 0.0000 21764.3395 -27220.4360 307.5629 -48984.7755 -27160.8608 310.3557 -78.7768 -69.5044 312749.3018 22.7041 23.3362 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 -61.8871 202.792 -249.956 202.792 -746.803 120.238 -249.956 120.238 -243.762 GPRESSURE: 67000 -148.182 149.539 -139.993 218.909 -703.727 79.1445 -91.4043 18.8137 -162.624 PRESSAVG: 67000 -33.3972 44.4146 -48.1778 44.4146 -30.1917 4.66553 -48.1778 4.66553 -0.386696 GPRESSAVG: 67000 -35.6462 46.5832 -47.3504 41.6967 -30.5837 4.26743 -46.962 6.50081 -0.0306263 TIMING: 67000 CPU: 576.225, 0.00854114/step Wall: 576.225, 0.00854114/step, 0.0782937 hours remaining, 3844.332031 MB of memory in use. ENERGY: 67000 1802.7518 10516.1211 6932.5457 81.6908 -67879.4724 -547.9452 0.0000 0.0000 21816.2933 -27278.0148 308.2971 -49094.3082 -27206.9198 310.4223 -350.8174 -338.1777 311408.2568 -21.3252 -22.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 600.892 LDB: ============== END OF LOAD BALANCING =============== 600.892 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 600.894 LDB: ============= START OF LOAD BALANCING ============== 601.233 LDB: Largest compute 1136 load 0.047949 is 16.0% of average load 0.299289 LDB: Average compute 0.010244 is 3.4% of average load 0.299289 LDB: TIME 601.235 LOAD: AVG 0.299289 MAX 0.331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.33 MB LDB: TIME 601.238 LOAD: AVG 0.299289 MAX 0.331 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3844.33 MB LDB: TIME 601.242 LOAD: AVG 0.299289 MAX 0.315357 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3844.33 MB LDB: ============== END OF LOAD BALANCING =============== 601.244 LDB: =============== DONE WITH MIGRATION ================ 601.247 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 173.126 88.0303 -376.511 88.0303 470.083 94.0251 -376.511 94.0251 30.5823 GPRESSURE: 67500 190.103 -94.9383 -190.206 96.3853 558.857 -7.94409 -596.208 -26.5468 48.7327 PRESSAVG: 67500 -41.1734 114.098 -63.9585 114.098 -18.6446 -2.74067 -63.9585 -2.74067 10.5824 GPRESSAVG: 67500 -39.6427 113.933 -62.639 113.216 -17.933 -3.03037 -65.2511 -2.15532 8.94912 TIMING: 67500 CPU: 580.475, 0.00849994/step Wall: 580.475, 0.00849994/step, 0.0767356 hours remaining, 3844.332031 MB of memory in use. ENERGY: 67500 1860.8286 10257.8094 6961.6413 91.1617 -67822.5719 -572.5552 0.0000 0.0000 21991.0602 -27232.6259 310.7668 -49223.6861 -26964.2146 310.3390 224.5970 265.8975 311767.4890 -16.4119 -16.2089 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 -246.609 152.922 32.842 152.922 -233.06 -233.969 32.842 -233.969 -230.302 GPRESSURE: 68000 -243.851 -8.40266 158.828 146.388 -211.584 -315.662 -92.8596 -229.331 -283.879 PRESSAVG: 68000 -92.0643 18.8483 -96.2876 18.8483 -82.08 -25.0774 -96.2876 -25.0774 -16.2153 GPRESSAVG: 68000 -93.5613 19.4586 -95.6515 17.6607 -81.3776 -23.7871 -97.4883 -24.2588 -15.61 TIMING: 68000 CPU: 584.802, 0.00865431/step Wall: 584.802, 0.00865431/step, 0.0769272 hours remaining, 3844.332031 MB of memory in use. ENERGY: 68000 1901.1272 10406.1174 6891.5617 75.4968 -67808.7004 -630.6859 0.0000 0.0000 21930.1342 -27234.9491 309.9058 -49165.0834 -27037.2858 309.3995 -236.6570 -246.4383 312295.5799 -63.4532 -63.5163 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 37.2055 216.9 -104.087 216.9 182.349 -231.152 -104.087 -231.152 -993.082 GPRESSURE: 68500 -132.555 207.41 15.0205 100.32 322.613 -204.058 226.553 -366.956 -892.759 PRESSAVG: 68500 -117.544 77.2208 -0.365121 77.2208 -21.1077 14.0619 -0.365121 14.0619 -7.12657 GPRESSAVG: 68500 -119.045 74.5711 1.6902 76.0469 -20.6991 16.0938 -0.709526 12.7742 -7.26979 TIMING: 68500 CPU: 589.09, 0.00857503/step Wall: 589.09, 0.00857503/step, 0.0750315 hours remaining, 3844.464844 MB of memory in use. ENERGY: 68500 1843.6765 10419.1535 6873.6123 86.5839 -68114.8971 -459.4564 0.0000 0.0000 21745.2664 -27606.0609 307.2933 -49351.3272 -27459.0845 309.9440 -257.8424 -234.2337 310710.2470 -48.5929 -49.0048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 614.717 LDB: ============== END OF LOAD BALANCING =============== 614.717 LDB: =============== DONE WITH MIGRATION ================ 614.718 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 615.062 LDB: Largest compute 1136 load 0.048065 is 16.1% of average load 0.299078 LDB: Average compute 0.010229 is 3.4% of average load 0.299078 LDB: TIME 615.064 LOAD: AVG 0.299078 MAX 0.332253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.46 MB LDB: TIME 615.067 LOAD: AVG 0.299078 MAX 0.332253 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3844.46 MB LDB: TIME 615.071 LOAD: AVG 0.299078 MAX 0.315414 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.46 MB LDB: ============== END OF LOAD BALANCING =============== 615.074 LDB: =============== DONE WITH MIGRATION ================ 615.076 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 92.6486 174.338 -173.471 174.338 -30.4913 41.4437 -173.471 41.4437 -236.089 GPRESSURE: 69000 67.2812 300.75 -218.79 13.747 38.3381 -27.0824 -92.5383 285.029 -211.361 PRESSAVG: 69000 -94.2993 41.6044 26.0587 41.6044 23.6745 30.4423 26.0587 30.4423 -7.56161 GPRESSAVG: 69000 -93.6188 42.6177 25.0454 42.6367 23.5675 31.9184 27.3508 28.9689 -8.40662 TIMING: 69000 CPU: 593.464, 0.00874793/step Wall: 593.464, 0.00874793/step, 0.0753294 hours remaining, 3844.464844 MB of memory in use. ENERGY: 69000 1893.9220 10236.4686 6930.3472 90.0765 -67907.5563 -422.5306 0.0000 0.0000 22053.5105 -27125.7622 311.6493 -49179.2726 -26876.8524 309.6683 -57.9774 -35.2471 311149.0711 -26.0621 -26.1526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -334.2 96.4463 329.447 96.4463 -281.322 -187.882 329.447 -187.882 724.84 GPRESSURE: 69500 -450.01 164.624 227.517 85.4841 -74.9799 -174.493 218.515 -52.7011 747.309 PRESSAVG: 69500 -123.403 48.4691 -44.2276 48.4691 32.383 -7.79085 -44.2276 -7.79085 6.93081 GPRESSAVG: 69500 -122.993 47.4985 -43.0628 48.577 34.6814 -8.09772 -45.2028 -7.5117 5.67923 TIMING: 69500 CPU: 597.695, 0.00846318/step Wall: 597.695, 0.00846318/step, 0.071702 hours remaining, 3844.464844 MB of memory in use. ENERGY: 69500 1860.5192 10328.7795 6839.8023 91.0872 -67684.6785 -705.2789 0.0000 0.0000 21780.5650 -27489.2041 307.7922 -49269.7692 -27331.8133 308.6951 36.4393 74.1066 310945.8429 -28.0298 -27.5440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES 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 -543.897 -313.861 -28.0046 -313.861 -582.315 -31.5259 -28.0046 -31.5259 -1312.65 GPRESSURE: 70000 -497.133 -114.517 -101.583 -170.443 -634.866 -103.284 -109.894 -52.4338 -1207.05 PRESSAVG: 70000 0.539229 34.0851 13.8613 34.0851 43.0289 -21.4483 13.8613 -21.4483 10.063 GPRESSAVG: 70000 -0.578224 35.1211 12.4148 32.7424 42.855 -22.7275 13.8043 -24.7423 9.90074 TIMING: 70000 CPU: 601.974, 0.00855824/step Wall: 601.974, 0.00855824/step, 0.0713187 hours remaining, 3844.464844 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 1876.3388 10269.0876 6864.1509 81.5311 -67621.7891 -787.9522 0.0000 0.0000 22100.4062 -27218.2267 312.3120 -49318.6329 -26978.4189 308.0811 -812.9543 -779.6836 311785.9200 17.8771 17.3925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 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 REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 611.804 337.553 -136.322 337.553 237.988 74.7372 -136.322 74.7372 -66.4065 GPRESSURE: 70500 603.656 175.984 -154.41 521.036 322.727 132.978 -48.1304 89.6398 -32.7645 PRESSAVG: 70500 -8.64778 31.4095 -48.6756 31.4095 29.0553 -20.6294 -48.6756 -20.6294 3.53408 GPRESSAVG: 70500 -9.62552 29.7818 -48.5171 32.2731 29.5712 -20.6184 -50.209 -20.0701 2.86726 TIMING: 70500 CPU: 606.23, 0.00851181/step Wall: 606.23, 0.00851181/step, 0.0697495 hours remaining, 3844.464844 MB of memory in use. ENERGY: 70500 1890.2725 10247.4904 6876.2144 82.5371 -67737.6776 -671.8164 0.0000 0.0000 21878.7648 -27434.2148 309.1799 -49312.9796 -27329.5964 309.8163 261.1286 297.8726 310146.8170 7.9805 7.6043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 628.364 LDB: ============== END OF LOAD BALANCING =============== 628.364 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 628.366 LDB: ============= START OF LOAD BALANCING ============== 628.707 LDB: Largest compute 1136 load 0.048645 is 16.2% of average load 0.300456 LDB: Average compute 0.010271 is 3.4% of average load 0.300456 LDB: TIME 628.71 LOAD: AVG 0.300456 MAX 0.32937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.46 MB LDB: TIME 628.712 LOAD: AVG 0.300456 MAX 0.32937 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.46 MB LDB: TIME 628.716 LOAD: AVG 0.300456 MAX 0.316919 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.46 MB LDB: ============== END OF LOAD BALANCING =============== 628.719 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 628.722 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 395.996 245.949 311.232 245.949 159.546 178.389 311.232 178.389 40.2485 GPRESSURE: 71000 557.987 250.894 146.287 103.819 32.7318 305.713 336.322 24.5559 -19.4038 PRESSAVG: 71000 -1.02171 97.7048 -26.5801 97.7048 160.742 -51.1426 -26.5801 -51.1426 -3.11566 GPRESSAVG: 71000 -0.329074 99.0385 -25.1385 96.728 158.692 -49.7875 -27.3677 -52.4772 -2.45714 TIMING: 71000 CPU: 610.494, 0.00852839/step Wall: 610.494, 0.00852839/step, 0.0687009 hours remaining, 3844.464844 MB of memory in use. ENERGY: 71000 1848.2298 10375.3297 6888.5789 90.5779 -68007.1740 -457.6323 0.0000 0.0000 21838.3062 -27423.7839 308.6081 -49262.0900 -27299.7974 309.7112 198.5968 190.4383 310402.8747 52.2016 51.9685 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 75.0024 202.944 81.5804 202.944 -188.18 -72.3474 81.5804 -72.3474 -577.91 GPRESSURE: 71500 -22.625 31.7518 83.0314 142.524 -128.47 -149.11 -70.0244 10.7242 -457.536 PRESSAVG: 71500 -47.4343 72.8437 -11.1755 72.8437 195.677 -71.3545 -11.1755 -71.3545 -7.64012 GPRESSAVG: 71500 -48.6999 71.6965 -10.3553 72.884 197.75 -71.4857 -12.7821 -71.7589 -7.15716 TIMING: 71500 CPU: 614.742, 0.00849491/step Wall: 614.742, 0.00849491/step, 0.0672513 hours remaining, 3844.464844 MB of memory in use. ENERGY: 71500 1891.8732 10378.7158 6869.6756 80.0718 -67524.2109 -907.8984 0.0000 0.0000 21888.3730 -27323.3999 309.3157 -49211.7729 -27245.1372 310.1846 -230.3624 -202.8768 310780.5387 46.8674 47.2976 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 -521.691 207.686 -121.463 207.686 157.909 2.27985 -121.463 2.27985 -485.637 GPRESSURE: 72000 -323.874 238.813 -303.903 77.3992 56.4938 35.9732 -102.871 73.8526 -500.624 PRESSAVG: 72000 -55.0601 33.8753 -30.3489 33.8753 75.6223 -68.4289 -30.3489 -68.4289 7.07205 GPRESSAVG: 72000 -53.0314 34.5821 -29.5723 34.7418 73.4421 -68.333 -29.2058 -70.5106 7.06227 TIMING: 72000 CPU: 619.03, 0.00857694/step Wall: 619.03, 0.00857694/step, 0.0667095 hours remaining, 3844.464844 MB of memory in use. ENERGY: 72000 1851.2210 10349.0614 6912.6790 81.9633 -67920.2814 -761.7906 0.0000 0.0000 21899.8530 -27587.2943 309.4779 -49487.1473 -27485.4199 309.9802 -283.1396 -256.0015 310545.2455 9.2114 9.1576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 642.014 LDB: ============== END OF LOAD BALANCING =============== 642.014 LDB: =============== DONE WITH MIGRATION ================ 642.015 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 642.355 LDB: Largest compute 3194 load 0.052201 is 17.4% of average load 0.299783 LDB: Average compute 0.010241 is 3.4% of average load 0.299783 LDB: TIME 642.358 LOAD: AVG 0.299783 MAX 0.327964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.46 MB LDB: TIME 642.36 LOAD: AVG 0.299783 MAX 0.327964 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.46 MB LDB: TIME 642.363 LOAD: AVG 0.299783 MAX 0.3162 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.46 MB LDB: ============== END OF LOAD BALANCING =============== 642.365 LDB: =============== DONE WITH MIGRATION ================ 642.367 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 333.793 59.0839 -240.587 59.0839 180.507 159.214 -240.587 159.214 -491.532 GPRESSURE: 72500 399.202 157.002 -175.16 -193.079 109.846 178.498 -176.208 201.901 -438.127 PRESSAVG: 72500 -31.1638 -0.456089 13.6168 -0.456089 72.7494 -20.7492 13.6168 -20.7492 3.39786 GPRESSAVG: 72500 -30.9659 -0.110886 15.0865 -0.892259 72.5252 -18.9952 12.902 -21.4487 2.81428 TIMING: 72500 CPU: 623.305, 0.00854863/step Wall: 623.305, 0.00854863/step, 0.065302 hours remaining, 3856.464844 MB of memory in use. ENERGY: 72500 1792.9566 10317.9305 6862.1280 80.9308 -67778.0934 -661.5902 0.0000 0.0000 21992.0605 -27393.6772 310.7809 -49385.7377 -27096.4368 308.8726 7.5895 23.6406 310574.8557 14.9945 14.7912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES 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 -97.7918 57.9973 201.168 57.9973 -89.0313 125.207 201.168 125.207 437.573 GPRESSURE: 73000 -207.463 35.0615 179.409 36.4809 -5.48313 -43.8076 306.2 58.0241 583.916 PRESSAVG: 73000 -33.3622 33.8529 -19.8542 33.8529 165.678 22.5689 -19.8542 22.5689 -0.0045604 GPRESSAVG: 73000 -31.7321 31.8661 -21.5649 35.8105 167.888 21.9122 -19.1532 23.4922 2.04626 TIMING: 73000 CPU: 627.594, 0.00857789/step Wall: 627.594, 0.00857789/step, 0.0643342 hours remaining, 3856.464844 MB of memory in use. ENERGY: 73000 1825.3213 10487.9178 6921.3195 84.6796 -67612.4647 -640.2429 0.0000 0.0000 21824.9164 -27108.5531 308.4189 -48933.4695 -26883.2174 310.3886 83.5832 123.6567 310868.5539 44.1037 46.0673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 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 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -214.266 -85.0537 308.284 -85.0537 274.69 204.666 308.284 204.666 -607.14 GPRESSURE: 73500 -192.189 -65.1091 419.675 -43.7381 342.252 155.072 194.759 5.03991 -630.09 PRESSAVG: 73500 -149.068 21.0678 -35.6156 21.0678 17.8287 40.1093 -35.6156 40.1093 6.52638 GPRESSAVG: 73500 -148.268 21.6805 -35.3764 21.5655 18.4506 39.1323 -36.2166 39.9147 9.06727 TIMING: 73500 CPU: 631.89, 0.00859322/step Wall: 631.89, 0.00859322/step, 0.0632557 hours remaining, 3856.464844 MB of memory in use. ENERGY: 73500 1842.6176 10299.3930 6907.1754 86.8608 -67649.7948 -688.2043 0.0000 0.0000 21827.6504 -27374.3018 308.4576 -49201.9523 -27261.4976 310.6532 -182.2387 -160.0090 311480.5071 -41.5710 -40.2501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 655.731 LDB: ============== END OF LOAD BALANCING =============== 655.731 LDB: =============== DONE WITH MIGRATION ================ 655.732 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 656.077 LDB: Largest compute 1114 load 0.051334 is 17.1% of average load 0.299418 LDB: Average compute 0.010230 is 3.4% of average load 0.299418 LDB: TIME 656.079 LOAD: AVG 0.299418 MAX 0.33955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.46 MB LDB: TIME 656.082 LOAD: AVG 0.299418 MAX 0.33955 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: TIME 656.086 LOAD: AVG 0.299418 MAX 0.315826 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: ============== END OF LOAD BALANCING =============== 656.088 LDB: =============== DONE WITH MIGRATION ================ 656.09 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 147.692 204.033 -96.2243 204.033 47.9735 -125.743 -96.2243 -125.743 -228.48 GPRESSURE: 74000 200.922 164.484 -17.3422 103.484 135.345 -159.697 131.137 -179.653 -308.693 PRESSAVG: 74000 -51.1166 -10.5709 -20.758 -10.5709 -29.6723 -39.2824 -20.758 -39.2824 6.72086 GPRESSAVG: 74000 -50.9194 -10.5673 -20.5134 -10.206 -31.3451 -39.6856 -19.7081 -39.5109 6.6699 TIMING: 74000 CPU: 636.195, 0.00860985/step Wall: 636.195, 0.00860985/step, 0.0621822 hours remaining, 3856.464844 MB of memory in use. ENERGY: 74000 1859.1306 10492.6979 6868.3483 71.3772 -67646.5210 -642.3179 0.0000 0.0000 22072.8060 -26924.4790 311.9220 -48997.2850 -26645.3850 309.3244 -10.9382 9.1913 310768.5712 -24.6893 -25.1982 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 134.495 -162.188 -77.6427 -162.188 -30.0422 -159.742 -77.6427 -159.742 1222.74 GPRESSURE: 74500 217.398 -244.882 -170.928 110.87 123.598 -177.208 -226.334 -221.37 988.454 PRESSAVG: 74500 -37.7384 32.8611 22.2741 32.8611 71.1573 18.9627 22.2741 18.9627 8.25898 GPRESSAVG: 74500 -40.7589 31.8783 20.9072 36.932 70.7753 20.4307 21.4802 17.9614 7.78543 TIMING: 74500 CPU: 640.483, 0.0085753/step Wall: 640.483, 0.0085753/step, 0.0607417 hours remaining, 3856.464844 MB of memory in use. ENERGY: 74500 1879.6848 10266.2034 6835.7002 85.4345 -67565.2793 -683.1488 0.0000 0.0000 21945.2856 -27236.1197 310.1199 -49181.4053 -27170.1604 311.9567 442.3975 443.1499 309809.7900 13.8926 12.6006 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 -328.815 452.831 119.414 452.831 -671.756 152.976 119.414 152.976 433.508 GPRESSURE: 75000 -304.327 421.471 84.962 461.524 -626.312 137.439 116.685 346.024 465.441 PRESSAVG: 75000 -56.888 69.8707 100.611 69.8707 71.3461 87.2373 100.611 87.2373 7.42003 GPRESSAVG: 75000 -56.9795 67.2688 99.3908 69.2888 70.2309 88.1143 101.964 87.4509 8.63966 TIMING: 75000 CPU: 644.781, 0.00859719/step Wall: 644.781, 0.00859719/step, 0.0597027 hours remaining, 3856.464844 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 1833.0446 10329.0240 6890.4341 91.6897 -67814.1258 -746.3330 0.0000 0.0000 22174.1182 -27242.1483 313.3537 -49416.2665 -26946.3419 308.5014 -189.0210 -155.0660 311653.3365 7.2927 7.2970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 669.505 LDB: ============== END OF LOAD BALANCING =============== 669.505 LDB: =============== DONE WITH MIGRATION ================ 669.506 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 669.852 LDB: Largest compute 1136 load 0.049463 is 16.6% of average load 0.298816 LDB: Average compute 0.010207 is 3.4% of average load 0.298816 LDB: TIME 669.856 LOAD: AVG 0.298816 MAX 0.333659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.46 MB LDB: TIME 669.858 LOAD: AVG 0.298816 MAX 0.333659 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: TIME 669.862 LOAD: AVG 0.298816 MAX 0.315103 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: ============== END OF LOAD BALANCING =============== 669.864 LDB: =============== DONE WITH MIGRATION ================ 669.867 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -299.827 353.71 105.708 353.71 -157.769 171.699 105.708 171.699 288.519 GPRESSURE: 75500 -251.287 353.011 121.737 355.304 -125.212 182.056 172.551 -130.393 331.001 PRESSAVG: 75500 -147.738 29.2683 43.61 29.2683 -0.455414 53.2593 43.61 53.2593 1.75916 GPRESSAVG: 75500 -147.922 29.4396 43.7363 31.4365 -2.42869 51.5013 44.0484 53.9764 3.14932 TIMING: 75500 CPU: 649.104, 0.00864434/step Wall: 649.104, 0.00864434/step, 0.0588295 hours remaining, 3856.464844 MB of memory in use. ENERGY: 75500 1847.4344 10305.5362 6919.6559 91.1104 -67968.7394 -520.3914 0.0000 0.0000 22033.5187 -27291.8751 311.3668 -49325.3939 -27008.0331 309.0893 -56.3588 -15.1660 311948.9511 -48.8115 -49.0670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 -635.934 -319.02 -292.494 -319.02 -251.255 -209.775 -292.494 -209.775 -637.609 GPRESSURE: 76000 -480.213 -366.146 -9.329 -335.994 -381.393 -399.143 -440.894 -145.226 -615.461 PRESSAVG: 76000 -109.055 25.9419 31.2488 25.9419 -40.1249 63.411 31.2488 63.411 17.4158 GPRESSAVG: 76000 -109.825 25.275 31.956 25.7882 -40.2159 62.0588 32.5064 64.2131 18.5098 TIMING: 76000 CPU: 653.335, 0.00846231/step Wall: 653.335, 0.00846231/step, 0.0564154 hours remaining, 3856.464844 MB of memory in use. ENERGY: 76000 1854.1017 10316.0003 6889.9367 88.8109 -67827.6770 -634.4151 0.0000 0.0000 21876.9949 -27436.2477 309.1549 -49313.2426 -27289.5004 310.0453 -508.2658 -492.3555 311649.7874 -43.9214 -43.8437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 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 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 236.166 212.399 -348.544 212.399 98.9749 155.029 -348.544 155.029 1016.17 GPRESSURE: 76500 362.684 210.969 -285.304 317.162 177.942 -50.8684 -91.3136 188.669 930.879 PRESSAVG: 76500 -121.09 23.1179 -42.1228 23.1179 83.3645 32.8791 -42.1228 32.8791 0.695212 GPRESSAVG: 76500 -122.804 24.6628 -43.221 24.3008 84.0115 34.3933 -41.1221 32.9254 1.68929 TIMING: 76500 CPU: 657.647, 0.00862409/step Wall: 657.647, 0.00862409/step, 0.0562961 hours remaining, 3856.464844 MB of memory in use. ENERGY: 76500 1830.2337 10218.0487 6895.9404 84.1168 -67643.1456 -590.8768 0.0000 0.0000 22142.4366 -27063.2463 312.9060 -49205.6829 -26787.9571 310.3002 450.4374 490.5016 310975.2710 -12.3434 -12.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 683.185 LDB: ============== END OF LOAD BALANCING =============== 683.185 LDB: =============== DONE WITH MIGRATION ================ 683.186 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 683.53 LDB: Largest compute 1136 load 0.049288 is 16.4% of average load 0.301034 LDB: Average compute 0.010274 is 3.4% of average load 0.301034 LDB: TIME 683.532 LOAD: AVG 0.301034 MAX 0.32701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.46 MB LDB: TIME 683.535 LOAD: AVG 0.301034 MAX 0.32701 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: TIME 683.537 LOAD: AVG 0.301034 MAX 0.317576 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: ============== END OF LOAD BALANCING =============== 683.54 LDB: =============== DONE WITH MIGRATION ================ 683.542 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 212.666 -60.7608 79.2294 -60.7608 193.002 -58.4966 79.2294 -58.4966 563.839 GPRESSURE: 77000 344.965 -17.9366 108.551 -60.9938 190.841 -128.726 255.308 71.7971 477.383 PRESSAVG: 77000 -35.3348 17.0603 -45.173 17.0603 -22.2302 -60.9076 -45.173 -60.9076 3.00633 GPRESSAVG: 77000 -33.971 16.5426 -47.0666 17.5607 -20.2201 -62.3407 -44.4634 -61.3301 3.04402 TIMING: 77000 CPU: 661.947, 0.00860047/step Wall: 661.947, 0.00860046/step, 0.0549474 hours remaining, 3856.464844 MB of memory in use. ENERGY: 77000 1863.8420 10349.6382 6881.6602 82.7925 -67621.3518 -589.1515 0.0000 0.0000 21707.5942 -27324.9762 306.7610 -49032.5704 -27218.3450 310.6935 323.1690 337.7293 310542.4557 -18.1862 -17.0490 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 386.132 74.0902 -264.642 74.0902 128.365 34.6724 -264.642 34.6724 498.449 GPRESSURE: 77500 501.65 94.8186 -235.025 227.79 240.733 119.285 -240.017 73.8689 350.22 PRESSAVG: 77500 17.4043 18.2385 41.2139 18.2385 -25.6729 -13.45 41.2139 -13.45 -4.64755 GPRESSAVG: 77500 16.4801 18.0067 39.8474 16.8011 -28.1804 -14.2923 40.4816 -13.4912 -1.41367 TIMING: 77500 CPU: 666.234, 0.00857372/step Wall: 666.234, 0.00857372/step, 0.0535857 hours remaining, 3856.464844 MB of memory in use. ENERGY: 77500 1900.0924 10408.7237 6829.7971 70.2543 -67774.6711 -654.3186 0.0000 0.0000 22065.8580 -27154.2642 311.8238 -49220.1222 -26933.6054 309.7066 337.6490 364.2010 309794.2418 -4.3054 -4.3713 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 270.601 -198.418 -46.4688 -198.418 359.566 82.9814 -46.4688 82.9814 -198.593 GPRESSURE: 78000 307.385 -156.618 -31.0588 -123.968 473.37 -40.0636 -243.626 82.5529 -303.172 PRESSAVG: 78000 46.3803 7.40794 -22.0624 7.40794 31.7247 -12.0953 -22.0624 -12.0953 10.5228 GPRESSAVG: 78000 46.2103 8.39902 -20.9368 4.68931 32.2653 -12.2571 -22.5354 -13.0463 10.6054 TIMING: 78000 CPU: 670.6, 0.00873227/step Wall: 670.6, 0.00873227/step, 0.0533639 hours remaining, 3856.464844 MB of memory in use. ENERGY: 78000 1871.7834 10402.0356 6901.0705 80.5391 -67638.2283 -690.3883 0.0000 0.0000 22007.0815 -27066.1066 310.9932 -49073.1881 -26928.8929 311.2331 143.8583 159.1941 310370.4792 29.5426 29.6937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 173.013 -32.9246 506.228 -32.9246 6.58687 -558.242 506.228 -558.242 345.395 GPRESSURE: 78500 162.763 -117.915 379.8 78.3406 253.524 -408.092 398.571 -408.483 232.989 PRESSAVG: 78500 109.689 17.1497 -36.6753 17.1497 104.286 -4.43536 -36.6753 -4.43536 3.75901 GPRESSAVG: 78500 110.378 14.7804 -37.165 18.6529 103.013 -3.35903 -37.4921 -4.89462 4.54668 TIMING: 78500 CPU: 674.83, 0.00846054/step Wall: 674.83, 0.00846055/step, 0.0505283 hours remaining, 3856.464844 MB of memory in use. ENERGY: 78500 1830.7098 10328.1005 6911.2606 77.2306 -67659.9589 -727.3252 0.0000 0.0000 22036.0099 -27203.9728 311.4020 -49239.9826 -27074.4912 312.0059 174.9985 216.4252 310229.8120 72.5779 72.6456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 696.971 LDB: ============== END OF LOAD BALANCING =============== 696.971 LDB: =============== DONE WITH MIGRATION ================ 696.972 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 697.311 LDB: Largest compute 1136 load 0.050884 is 17.0% of average load 0.299978 LDB: Average compute 0.010252 is 3.4% of average load 0.299978 LDB: TIME 697.314 LOAD: AVG 0.299978 MAX 0.32645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.46 MB LDB: TIME 697.316 LOAD: AVG 0.299978 MAX 0.32645 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: TIME 697.319 LOAD: AVG 0.299978 MAX 0.316334 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3856.46 MB LDB: ============== END OF LOAD BALANCING =============== 697.321 LDB: =============== DONE WITH MIGRATION ================ 697.323 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 -230.802 -165.695 -4.0393 -165.695 25.8026 278.896 -4.0393 278.896 -98.0721 GPRESSURE: 79000 -79.4457 -106.13 -110.19 -243.709 -39.137 241.848 8.04586 85.9119 -118.929 PRESSAVG: 79000 50.9793 -39.3949 -16.3931 -39.3949 51.2123 -8.05598 -16.3931 -8.05598 16.4478 GPRESSAVG: 79000 51.2928 -40.1343 -15.0904 -39.8796 50.1278 -7.23766 -17.2724 -8.72667 15.6281 TIMING: 79000 CPU: 679.13, 0.0086/step Wall: 679.13, 0.0086/step, 0.0501667 hours remaining, 3862.464844 MB of memory in use. ENERGY: 79000 1874.8599 10223.1210 6953.2063 77.1844 -67649.7596 -784.1555 0.0000 0.0000 21920.2460 -27385.2974 309.7661 -49305.5434 -27317.0353 310.2983 -101.0237 -79.1705 311007.7378 39.5465 39.0162 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 14.6576 1.71685 -74.2738 1.71685 -164.187 -19.7064 -74.2738 -19.7064 815.95 GPRESSURE: 79500 81.3902 -83.9205 -75.9976 -16.2214 8.98527 126.363 -278.018 218.762 680.551 PRESSAVG: 79500 -67.8327 -45.3555 -58.1622 -45.3555 -29.4602 -44.2768 -58.1622 -44.2768 -6.29569 GPRESSAVG: 79500 -68.7465 -45.535 -58.5046 -43.5987 -28.6432 -44.1598 -57.8445 -46.4161 -5.22039 TIMING: 79500 CPU: 683.455, 0.0086491/step Wall: 683.455, 0.0086491/step, 0.0492518 hours remaining, 3862.464844 MB of memory in use. ENERGY: 79500 1771.6825 10429.1327 6918.7951 83.1979 -68028.0612 -486.0886 0.0000 0.0000 21978.3123 -27333.0292 310.5866 -49311.3415 -27132.9384 309.3102 222.1402 256.9756 311029.2780 -34.5295 -34.2034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 208.718 -387.84 71.7426 -387.84 549.891 278.163 71.7426 278.163 89.8707 GPRESSURE: 80000 201.94 -371.243 -103.264 -279.992 596.69 341.593 61.1201 130.235 111.234 PRESSAVG: 80000 -25.6946 -49.2405 70.0653 -49.2405 -32.6359 -5.60316 70.0653 -5.60316 -2.68667 GPRESSAVG: 80000 -25.0172 -48.7368 70.8053 -49.82 -31.1676 -6.88609 70.936 -4.38734 -2.65776 TIMING: 80000 CPU: 687.716, 0.00852244/step Wall: 687.716, 0.00852244/step, 0.0473469 hours remaining, 3862.464844 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 1854.2926 10297.9520 6929.4366 82.3877 -67854.6278 -654.1248 0.0000 0.0000 21866.9257 -27477.7581 309.0126 -49344.6838 -27337.7686 309.6192 282.8267 303.2882 308867.4666 -20.3390 -19.6142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 710.718 LDB: ============== END OF LOAD BALANCING =============== 710.718 LDB: =============== DONE WITH MIGRATION ================ 710.719 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 711.06 LDB: Largest compute 3197 load 0.049088 is 16.3% of average load 0.300634 LDB: Average compute 0.010284 is 3.4% of average load 0.300634 LDB: TIME 711.063 LOAD: AVG 0.300634 MAX 0.325218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.46 MB LDB: TIME 711.066 LOAD: AVG 0.300634 MAX 0.325218 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3862.46 MB LDB: TIME 711.068 LOAD: AVG 0.300634 MAX 0.317055 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3862.46 MB LDB: ============== END OF LOAD BALANCING =============== 711.071 LDB: =============== DONE WITH MIGRATION ================ 711.072 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 -362.855 -173.333 230.33 -173.333 -638.276 -93.647 230.33 -93.647 -391.629 GPRESSURE: 80500 -406.251 -189.258 128.529 -200.549 -581.731 -54.143 315.189 -65.7112 -419.877 PRESSAVG: 80500 7.8576 1.84336 41.8005 1.84336 17.79 1.46686 41.8005 1.46686 -2.89854 GPRESSAVG: 80500 6.25948 3.29383 41.688 0.216624 19.3993 2.76814 42.353 1.4082 -1.69651 TIMING: 80500 CPU: 692.019, 0.00860511/step Wall: 692.019, 0.00860511/step, 0.046611 hours remaining, 3862.464844 MB of memory in use. ENERGY: 80500 1899.4378 10357.2181 6912.7649 81.7095 -67700.7868 -899.4277 0.0000 0.0000 21984.5016 -27364.5826 310.6741 -49349.0842 -27173.4122 309.7831 -464.2537 -469.2862 310486.0806 7.5830 7.9874 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 -246.252 244.759 -57.146 244.759 -111.053 -27.3714 -57.146 -27.3714 -707.529 GPRESSURE: 81000 -204.168 -119.273 -74.0005 210.603 -99.9592 36.005 -181.024 22.3539 -687.467 PRESSAVG: 81000 -53.551 -32.9993 9.88588 -32.9993 -106.229 6.77307 9.88588 6.77307 14.8317 GPRESSAVG: 81000 -53.3598 -31.1622 11.3033 -33.0018 -105.358 8.50562 10.7706 6.89444 14.1807 TIMING: 81000 CPU: 696.308, 0.00857842/step Wall: 696.308, 0.00857842/step, 0.045275 hours remaining, 3862.464844 MB of memory in use. ENERGY: 81000 1848.1727 10345.0909 6924.1892 74.5245 -67708.9226 -711.4969 0.0000 0.0000 22053.6528 -27174.7895 311.6513 -49228.4423 -26909.1571 309.5398 -354.9446 -330.5314 311341.1456 -48.3161 -48.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -99.5878 -168.062 54.6106 -168.062 -687.668 -72.4119 54.6106 -72.4119 -408.416 GPRESSURE: 81500 -144.269 -95.4054 -76.092 -238.794 -611.373 -208.059 237.815 -187.535 -433.9 PRESSAVG: 81500 -29.5973 -40.5131 -14.8808 -40.5131 19.816 -16.7503 -14.8808 -16.7503 -20.1644 GPRESSAVG: 81500 -29.77 -42.1784 -13.7818 -38.3703 20.0635 -16.8465 -17.2373 -17.2417 -19.5257 TIMING: 81500 CPU: 700.63, 0.00864481/step Wall: 700.63, 0.00864481/step, 0.0444247 hours remaining, 3862.464844 MB of memory in use. ENERGY: 81500 1906.4006 10374.8114 6931.4529 83.1919 -67815.9381 -586.3225 0.0000 0.0000 22110.2503 -26996.1534 312.4511 -49106.4037 -26770.4715 310.9586 -398.5573 -396.5141 311187.2806 -9.9819 -9.7441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 724.569 LDB: ============== END OF LOAD BALANCING =============== 724.569 LDB: =============== DONE WITH MIGRATION ================ 724.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 724.913 LDB: Largest compute 3197 load 0.047980 is 16.0% of average load 0.299988 LDB: Average compute 0.010243 is 3.4% of average load 0.299988 LDB: TIME 724.915 LOAD: AVG 0.299988 MAX 0.330078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.46 MB LDB: TIME 724.918 LOAD: AVG 0.299988 MAX 0.330078 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3862.46 MB LDB: TIME 724.92 LOAD: AVG 0.299988 MAX 0.316259 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3862.46 MB LDB: ============== END OF LOAD BALANCING =============== 724.923 LDB: =============== DONE WITH MIGRATION ================ 724.926 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 -7.74528 -26.8959 -371.199 -26.8959 28.7156 -82.1552 -371.199 -82.1552 379.342 GPRESSURE: 82000 1.93713 -178.315 -535.316 51.9621 28.8017 -104.22 -170.907 -238.446 399.249 PRESSAVG: 82000 18.3382 -10.5244 21.5145 -10.5244 -60.4475 9.85976 21.5145 9.85976 8.24343 GPRESSAVG: 82000 18.76 -8.97741 20.2177 -7.69852 -61.6146 10.1965 20.4102 8.38511 8.47572 TIMING: 82000 CPU: 705.069, 0.00887744/step Wall: 705.069, 0.00887744/step, 0.0443872 hours remaining, 3862.464844 MB of memory in use. ENERGY: 82000 1916.0202 10501.6835 6919.6538 81.0737 -67288.3069 -934.5948 0.0000 0.0000 21977.7264 -26826.7440 310.5783 -48804.4704 -26667.0776 312.5489 133.4374 143.3292 311769.1791 -11.2886 -11.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 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 82500 TO 310 KELVIN. PRESSURE: 82500 -616.16 7.37469 61.3456 7.37469 -382.147 177.657 61.3456 177.657 496.876 GPRESSURE: 82500 -484.676 109.495 94.0836 -55.9154 -341.384 328.2 70.2565 162.669 368.592 PRESSAVG: 82500 -48.5394 27.5079 -32.2439 27.5079 68.7968 -27.2959 -32.2439 -27.2959 2.77627 GPRESSAVG: 82500 -47.828 27.8776 -31.5021 25.0203 68.576 -28.3362 -32.4391 -26.6443 1.78589 TIMING: 82500 CPU: 709.303, 0.00846713/step Wall: 709.303, 0.00846713/step, 0.0411597 hours remaining, 3868.464844 MB of memory in use. ENERGY: 82500 1822.0495 10482.0600 6892.7099 80.2105 -67510.4431 -728.9351 0.0000 0.0000 21956.9716 -27005.3768 310.2851 -48962.3483 -26888.8771 313.1536 -167.1438 -152.4896 311422.2413 7.6779 7.5113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 218.407 -12.4995 -255.446 -12.4995 417.293 -117.524 -255.446 -117.524 536.364 GPRESSURE: 83000 136.491 86.6397 -342.435 -205.235 585.135 -75.7473 20.813 -56.284 425.753 PRESSAVG: 83000 -25.7597 62.8319 -26.1417 62.8319 12.6544 26.8542 -26.1417 26.8542 -15.2137 GPRESSAVG: 83000 -23.5246 62.0623 -26.6827 60.4558 12.7931 25.7684 -24.6435 29.1541 -15.2167 TIMING: 83000 CPU: 713.586, 0.00856659/step Wall: 713.586, 0.00856659/step, 0.0404533 hours remaining, 3868.464844 MB of memory in use. ENERGY: 83000 1880.0679 10368.5514 6871.9225 76.9717 -67945.8551 -463.4206 0.0000 0.0000 21718.8283 -27492.9339 306.9197 -49211.7622 -27586.1469 312.2201 390.6882 382.4596 310629.6778 -9.4397 -8.6494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 738.278 LDB: ============== END OF LOAD BALANCING =============== 738.278 LDB: =============== DONE WITH MIGRATION ================ 738.279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 738.621 LDB: Largest compute 1136 load 0.049310 is 16.4% of average load 0.299963 LDB: Average compute 0.010237 is 3.4% of average load 0.299963 LDB: TIME 738.624 LOAD: AVG 0.299963 MAX 0.327369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 738.626 LOAD: AVG 0.299963 MAX 0.327369 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: TIME 738.629 LOAD: AVG 0.299963 MAX 0.316211 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 738.632 LDB: =============== DONE WITH MIGRATION ================ 738.634 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 -360.25 -14.3446 -255.454 -14.3446 -351.141 75.7305 -255.454 75.7305 -116.618 GPRESSURE: 83500 -84.718 -25.6697 -377.789 -52.2955 -500.47 5.51986 -240.668 102.12 -143.946 PRESSAVG: 83500 -155.904 28.8076 -63.5723 28.8076 -54.2224 20.6374 -63.5723 20.6374 -5.35149 GPRESSAVG: 83500 -156.567 27.059 -64.0051 31.819 -54.1198 20.1082 -64.4809 19.3341 -7.22987 TIMING: 83500 CPU: 717.867, 0.00856207/step Wall: 717.867, 0.00856207/step, 0.0392428 hours remaining, 3868.464844 MB of memory in use. ENERGY: 83500 1948.0232 10262.4896 6898.4285 75.9190 -67856.8788 -648.5064 0.0000 0.0000 22140.7878 -27179.7370 312.8827 -49320.5249 -26836.0179 308.8455 -276.0029 -243.0444 310250.9247 -71.8260 -72.6389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 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 -9.85416 98.9266 219.003 98.9266 -78.5873 152.17 219.003 152.17 158.094 GPRESSURE: 84000 142.764 -1.59385 302.85 111.939 -184.8 10.9493 160.947 140.321 147.218 PRESSAVG: 84000 -126.236 27.6333 -69.6175 27.6333 -54.0988 -4.34678 -69.6175 -4.34678 -20.3579 GPRESSAVG: 84000 -126.032 29.4158 -70.8119 29.352 -56.8269 -1.67588 -68.1891 -4.08791 -20.9209 TIMING: 84000 CPU: 722.126, 0.00851882/step Wall: 722.126, 0.00851882/step, 0.0378614 hours remaining, 3868.464844 MB of memory in use. ENERGY: 84000 1861.1383 10321.3260 6886.7053 94.5861 -67534.9070 -839.0608 0.0000 0.0000 21852.5394 -27357.6727 308.8093 -49210.2121 -27253.0773 310.5049 23.2176 35.0605 310601.8070 -66.8975 -67.9266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 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 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 343.753 -207.694 -86.5902 -207.694 39.261 -52.4833 -86.5902 -52.4833 -241.152 GPRESSURE: 84500 403.083 -36.8002 -120.209 -55.2656 -11.6759 119.087 112.563 -114.321 -206.094 PRESSAVG: 84500 -78.2782 -10.859 -52.2803 -10.859 -5.00222 -76.2021 -52.2803 -76.2021 11.6144 GPRESSAVG: 84500 -79.2714 -9.86677 -51.4206 -9.90653 -6.39629 -77.4123 -51.2094 -77.3783 12.9967 TIMING: 84500 CPU: 726.391, 0.00852909/step Wall: 726.391, 0.00852909/step, 0.0367225 hours remaining, 3868.464844 MB of memory in use. ENERGY: 84500 1842.1784 10363.4305 6874.2864 84.2432 -67968.4369 -582.8444 0.0000 0.0000 22137.3343 -27249.8085 312.8338 -49387.1428 -26944.4081 308.1910 47.2871 61.7709 309501.3350 -23.8887 -24.2237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 751.939 LDB: ============== END OF LOAD BALANCING =============== 751.939 LDB: =============== DONE WITH MIGRATION ================ 751.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 752.281 LDB: Largest compute 1136 load 0.052868 is 17.6% of average load 0.299690 LDB: Average compute 0.010241 is 3.4% of average load 0.299690 LDB: TIME 752.283 LOAD: AVG 0.29969 MAX 0.328397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 752.286 LOAD: AVG 0.29969 MAX 0.328397 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: TIME 752.291 LOAD: AVG 0.29969 MAX 0.316008 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 752.294 LDB: =============== DONE WITH MIGRATION ================ 752.296 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 -238.886 -286.971 -166.104 -286.971 -150.456 -280.756 -166.104 -280.756 -337.848 GPRESSURE: 85000 -152.806 -397.568 -22.9489 -381.737 -206.864 -153.137 -145.26 -323.671 -275.695 PRESSAVG: 85000 55.7312 23.3096 -64.7432 23.3096 156.582 -48.1249 -64.7432 -48.1249 -0.257265 GPRESSAVG: 85000 55.8822 23.6502 -64.6763 21.988 155.432 -48.768 -64.6544 -48.4884 0.277523 TIMING: 85000 CPU: 730.688, 0.0085939/step Wall: 730.688, 0.0085939/step, 0.0358079 hours remaining, 3868.464844 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 1831.5947 10341.9198 6905.4747 85.9927 -67536.3103 -798.7591 0.0000 0.0000 22058.2963 -27111.7914 311.7169 -49170.0876 -26893.7008 310.3212 -242.3966 -211.7884 310919.6833 70.6854 70.5305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 -289.611 -224.092 -402.545 -224.092 -13.1492 -50.7535 -402.545 -50.7535 16.3433 GPRESSURE: 85500 -226.352 -180.981 -484.839 -266.179 47.276 72.1283 -392.356 228.533 -57.0362 PRESSAVG: 85500 -88.4004 34.3207 -21.4736 34.3207 -13.6966 -47.2936 -21.4736 -47.2936 7.0795 GPRESSAVG: 85500 -87.6032 32.5301 -21.2763 34.9053 -14.7862 -46.9412 -23.4814 -45.7628 7.17565 TIMING: 85500 CPU: 734.931, 0.00848571/step Wall: 734.931, 0.00848571/step, 0.0341786 hours remaining, 3868.464844 MB of memory in use. ENERGY: 85500 1866.1459 10278.6764 6859.8339 81.5616 -67569.3628 -687.5993 0.0000 0.0000 21865.2799 -27305.4645 308.9893 -49170.7444 -27173.8512 310.6173 -95.4723 -78.7040 311910.8950 -31.6725 -31.7379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 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 -160.279 -375.244 171.629 -375.244 -144.5 -140.008 171.629 -140.008 176.88 GPRESSURE: 86000 -13.7218 -508.876 243.481 -368.008 -54.2152 -148.566 -102.389 -345.832 -6.54539 PRESSAVG: 86000 -27.4589 -20.4908 -26.7305 -20.4908 -24.1404 -36.5827 -26.7305 -36.5827 6.75796 GPRESSAVG: 86000 -29.6509 -21.8399 -25.3176 -20.8272 -25.5223 -37.9308 -25.0068 -36.0213 7.28311 TIMING: 86000 CPU: 739.18, 0.00849857/step Wall: 739.18, 0.00849857/step, 0.03305 hours remaining, 3868.464844 MB of memory in use. ENERGY: 86000 1926.7396 10356.9712 6836.7431 76.4692 -67481.8305 -839.1845 0.0000 0.0000 21858.7408 -27265.3511 308.8969 -49124.0919 -27109.8690 309.5308 -42.6329 -24.8275 311393.0567 -14.9471 -15.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 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 REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -395.7 -230.173 -358.294 -230.173 55.37 515.878 -358.294 515.878 -271.495 GPRESSURE: 86500 -437.735 -223.471 -446.046 -317.529 241.912 470.892 -441.033 374.952 -348.479 PRESSAVG: 86500 -8.03657 -5.46676 36.8282 -5.46676 14.505 15.7478 36.8282 15.7478 -6.65562 GPRESSAVG: 86500 -9.26346 -3.8501 35.6384 -3.99845 16.1752 14.5099 35.6054 16.2781 -6.36514 TIMING: 86500 CPU: 743.45, 0.00854101/step Wall: 743.45, 0.00854101/step, 0.0320288 hours remaining, 3868.464844 MB of memory in use. ENERGY: 86500 1865.2067 10474.4945 6844.6331 82.6214 -67957.7871 -603.4350 0.0000 0.0000 22096.3883 -27197.8781 312.2552 -49294.2664 -27028.4950 310.7768 -203.9414 -181.4340 310545.0653 -0.0624 0.1822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 765.585 LDB: ============== END OF LOAD BALANCING =============== 765.585 LDB: =============== DONE WITH MIGRATION ================ 765.586 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 765.93 LDB: Largest compute 1136 load 0.049789 is 16.6% of average load 0.299720 LDB: Average compute 0.010255 is 3.4% of average load 0.299720 LDB: TIME 765.932 LOAD: AVG 0.29972 MAX 0.328623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 765.935 LOAD: AVG 0.29972 MAX 0.328623 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: TIME 765.94 LOAD: AVG 0.29972 MAX 0.316107 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 765.943 LDB: =============== DONE WITH MIGRATION ================ 765.944 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 403.23 -141.834 -33.0587 -141.834 132.442 -9.47908 -33.0587 -9.47908 957.602 GPRESSURE: 87000 434.061 -183.61 -159.263 -196.382 286.321 28.3685 -153.436 130.41 811.736 PRESSAVG: 87000 -34.6924 -4.28071 11.3156 -4.28071 19.7374 16.3454 11.3156 16.3454 -2.46648 GPRESSAVG: 87000 -34.2302 -3.12474 13.1915 -6.67434 21.1159 13.8403 8.36733 18.0324 -2.00565 TIMING: 87000 CPU: 747.726, 0.00855048/step Wall: 747.726, 0.00855048/step, 0.0308767 hours remaining, 3868.464844 MB of memory in use. ENERGY: 87000 1892.0245 10375.7336 6852.6916 75.8322 -68105.3329 -486.9672 0.0000 0.0000 21956.8725 -27439.1457 310.2837 -49396.0182 -27198.7599 310.0234 497.7583 510.7061 309695.1080 -5.8072 -5.0400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -382.69 62.5915 -243.477 62.5915 -20.7098 183.244 -243.477 183.244 159.982 GPRESSURE: 87500 -207.886 -33.5749 -169.683 60.6918 -72.9033 198.227 -236.972 117.169 169.673 PRESSAVG: 87500 -94.4507 -19.0889 -9.09721 -19.0889 -44.8359 54.9414 -9.09721 54.9414 -15.9787 GPRESSAVG: 87500 -94.5315 -20.7324 -7.62869 -17.3995 -44.9623 55.9875 -10.5864 53.2694 -12.4561 TIMING: 87500 CPU: 751.975, 0.00849918/step Wall: 751.975, 0.00849918/step, 0.029511 hours remaining, 3868.464844 MB of memory in use. ENERGY: 87500 1855.7912 10248.7694 6889.5688 79.1065 -67768.2777 -668.6100 0.0000 0.0000 22056.1811 -27307.4707 311.6870 -49363.6517 -27067.0943 309.1941 -81.1394 -37.0387 309834.2518 -51.7551 -50.6500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 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 -104.771 159.94 358.998 159.94 -86.3883 -124.182 358.998 -124.182 -328.788 GPRESSURE: 88000 -176.994 187.94 333.701 -153.735 -111.025 -141.127 154.413 28.622 -235.728 PRESSAVG: 88000 -20.3023 -8.3387 25.0326 -8.3387 -12.3579 33.211 25.0326 33.211 10.1318 GPRESSAVG: 88000 -21.1177 -8.76925 24.5443 -8.99683 -13.2203 33.5292 26.7741 32.2707 8.29834 TIMING: 88000 CPU: 756.242, 0.00853422/step Wall: 756.242, 0.00853421/step, 0.0284474 hours remaining, 3868.464844 MB of memory in use. ENERGY: 88000 1857.2763 10354.3854 6884.1334 85.8740 -67822.1490 -669.6744 0.0000 0.0000 21953.7098 -27356.4445 310.2390 -49310.1543 -27168.9484 310.1716 -173.3158 -174.5824 310454.7336 -7.5095 -8.6799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 779.228 LDB: ============== END OF LOAD BALANCING =============== 779.228 LDB: =============== DONE WITH MIGRATION ================ 779.229 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 779.574 LDB: Largest compute 1136 load 0.051150 is 17.1% of average load 0.299618 LDB: Average compute 0.010233 is 3.4% of average load 0.299618 LDB: TIME 779.577 LOAD: AVG 0.299618 MAX 0.332103 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 779.579 LOAD: AVG 0.299618 MAX 0.332103 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: TIME 779.583 LOAD: AVG 0.299618 MAX 0.315935 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 779.585 LDB: =============== DONE WITH MIGRATION ================ 779.587 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 REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -104.493 22.6537 22.0823 22.6537 -167.248 -490.638 22.0823 -490.638 907.36 GPRESSURE: 88500 -163.074 96.6183 -47.248 72.0333 74.1968 -354.89 156.346 -521.273 838.298 PRESSAVG: 88500 -161.298 -18.616 27.5823 -18.616 -7.70454 5.47419 27.5823 5.47419 14.438 GPRESSAVG: 88500 -160.349 -17.5535 23.6816 -18.7814 -7.34432 4.40142 28.4575 5.24224 13.9405 TIMING: 88500 CPU: 760.524, 0.00856238/step Wall: 760.524, 0.00856239/step, 0.0273521 hours remaining, 3868.464844 MB of memory in use. ENERGY: 88500 1851.4993 10271.2049 6877.8939 92.6367 -68163.0745 -523.3508 0.0000 0.0000 22027.4094 -27565.7811 311.2804 -49593.1906 -27385.2729 309.9388 211.8728 249.8070 310408.8791 -51.5214 -51.2511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 475.276 86.6229 117.925 86.6229 -340.703 -14.154 117.925 -14.154 299.646 GPRESSURE: 89000 494.64 70.4093 119.365 164.897 -256.855 -38.2161 215.14 119.846 199.696 PRESSAVG: 89000 -110.389 -16.1194 32.4471 -16.1194 11.3477 -7.98824 32.4471 -7.98824 4.55777 GPRESSAVG: 89000 -110.69 -15.4616 31.261 -16.8906 9.7993 -10.4862 31.0227 -7.94041 4.41163 TIMING: 89000 CPU: 764.785, 0.00852368/step Wall: 764.785, 0.00852368/step, 0.0260446 hours remaining, 3868.464844 MB of memory in use. ENERGY: 89000 1911.8740 10383.7540 6852.2179 75.4297 -68010.0693 -493.2488 0.0000 0.0000 21787.9612 -27492.0813 307.8967 -49280.0425 -27444.2148 309.7933 144.7395 145.8272 310642.7915 -31.4946 -32.1597 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 208.392 297.105 -466.024 297.105 36.9667 -198.363 -466.024 -198.363 -247.896 GPRESSURE: 89500 127.127 115.444 -486.442 315.386 51.5572 -134.973 -258.712 -138.628 -139.12 PRESSAVG: 89500 -63.1931 -13.8371 1.60581 -13.8371 -51.0099 32.4144 1.60581 32.4144 13.0309 GPRESSAVG: 89500 -61.8952 -12.8087 1.26887 -14.0457 -50.8637 34.4764 1.65021 32.8495 13.1831 TIMING: 89500 CPU: 769.055, 0.0085386/step Wall: 769.055, 0.0085386/step, 0.0249042 hours remaining, 3868.464844 MB of memory in use. ENERGY: 89500 1918.0736 10316.0500 6867.3784 93.0475 -67902.5057 -543.8727 0.0000 0.0000 21785.9739 -27465.8549 307.8686 -49251.8288 -27372.7014 309.5953 -0.8458 13.1882 310858.9723 -33.7240 -33.1920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 792.916 LDB: ============== END OF LOAD BALANCING =============== 792.916 LDB: =============== DONE WITH MIGRATION ================ 792.917 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 793.26 LDB: Largest compute 1136 load 0.052009 is 17.4% of average load 0.299187 LDB: Average compute 0.010239 is 3.4% of average load 0.299187 LDB: TIME 793.263 LOAD: AVG 0.299187 MAX 0.324301 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 793.266 LOAD: AVG 0.299187 MAX 0.324301 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: TIME 793.27 LOAD: AVG 0.299187 MAX 0.315446 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 793.272 LDB: =============== DONE WITH MIGRATION ================ 793.274 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 -40.9584 7.43412 59.5211 7.43412 104.382 -260.451 59.5211 -260.451 371.196 GPRESSURE: 90000 129.276 101.24 82.3868 132.907 212.745 -114.396 -71.2566 -291.012 156.012 PRESSAVG: 90000 -28.8577 -71.2792 -51.861 -71.2792 -4.01683 23.3495 -51.861 23.3495 -1.69583 GPRESSAVG: 90000 -30.7976 -70.562 -52.4974 -73.8404 -2.35723 23.5828 -54.7898 24.1387 -2.18774 TIMING: 90000 CPU: 773.357, 0.00860555/step Wall: 773.357, 0.00860555/step, 0.0239043 hours remaining, 3868.464844 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 1851.5986 10343.8854 6861.5716 90.4824 -67919.9872 -672.7941 0.0000 0.0000 21962.2200 -27483.0234 310.3592 -49445.2433 -27280.6466 309.2422 144.8733 166.0108 310222.3285 -11.5234 -11.7809 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 140.175 -102.928 106.794 -102.928 -81.1041 425.076 106.794 425.076 -253.348 GPRESSURE: 90500 187.659 70.0334 100.588 -46.5865 -197.583 375.563 249.378 327.289 -117.217 PRESSAVG: 90500 -37.8222 -2.11088 0.535105 -2.11088 4.86858 40.1049 0.535105 40.1049 -16.1101 GPRESSAVG: 90500 -38.4547 -0.591797 2.06765 -1.34946 4.68225 39.4274 0.0926078 39.117 -15.6466 TIMING: 90500 CPU: 777.635, 0.00855591/step Wall: 777.635, 0.00855591/step, 0.0225781 hours remaining, 3868.464844 MB of memory in use. ENERGY: 90500 1879.3997 10433.4306 6957.8327 84.6679 -67591.2789 -826.4593 0.0000 0.0000 22097.6767 -26964.7307 312.2734 -49062.4074 -26656.2463 309.1742 -64.7589 -42.3803 310075.4908 -16.3546 -16.4730 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 -34.1069 223.578 234.373 223.578 154.184 -173.771 234.373 -173.771 -167.459 GPRESSURE: 91000 4.01319 221.363 265.699 287.209 53.4199 -82.8048 263.917 -138.076 -22.0515 PRESSAVG: 91000 50.6408 -14.1803 23.1423 -14.1803 36.0047 12.5388 23.1423 12.5388 -0.270447 GPRESSAVG: 91000 50.3239 -9.87012 24.802 -14.6405 35.7384 10.2341 21.0364 13.9957 -0.745007 TIMING: 91000 CPU: 781.938, 0.00860439/step Wall: 781.938, 0.00860439/step, 0.021511 hours remaining, 3868.464844 MB of memory in use. ENERGY: 91000 1853.8954 10452.6475 6867.3638 70.2775 -67763.5205 -578.7605 0.0000 0.0000 22010.1326 -27087.9642 311.0363 -49098.0968 -26915.7201 312.5892 -15.7939 11.7939 310285.3236 28.7917 28.4391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 806.625 LDB: ============== END OF LOAD BALANCING =============== 806.625 LDB: =============== DONE WITH MIGRATION ================ 806.626 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 806.966 LDB: Largest compute 1136 load 0.044183 is 14.7% of average load 0.301066 LDB: Average compute 0.010283 is 3.4% of average load 0.301066 LDB: TIME 806.97 LOAD: AVG 0.301066 MAX 0.327771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 806.972 LOAD: AVG 0.301066 MAX 0.327771 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: TIME 806.974 LOAD: AVG 0.301066 MAX 0.317622 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 806.976 LDB: =============== DONE WITH MIGRATION ================ 806.978 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 -19.6541 -296.783 14.1881 -296.783 -384.305 196.844 14.1881 196.844 126.041 GPRESSURE: 91500 -25.6526 -273.987 -31.8152 -296.246 -187.612 42.4055 108.888 57.0845 -6.18933 PRESSAVG: 91500 31.1079 -12.5332 51.1082 -12.5332 93.8755 34.0302 51.1082 34.0302 -9.83207 GPRESSAVG: 91500 30.871 -12.3676 50.2959 -13.7211 93.3224 33.7794 49.8749 36.1481 -10.0033 TIMING: 91500 CPU: 786.217, 0.00855888/step Wall: 786.217, 0.00855888/step, 0.0202085 hours remaining, 3868.464844 MB of memory in use. ENERGY: 91500 1869.5117 10457.9052 6859.9844 93.8941 -67748.1995 -661.4068 0.0000 0.0000 22026.7375 -27101.5733 311.2709 -49128.3108 -26895.0615 311.4019 -92.6395 -73.1512 309949.7300 38.3838 38.0634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -89.3978 -165.182 -91.6094 -165.182 -33.3492 170.943 -91.6094 170.943 -687.081 GPRESSURE: 92000 -66.4501 -309.556 16.8618 -89.2065 -101.661 225.766 -97.356 -119.882 -580.087 PRESSAVG: 92000 84.3179 -1.06945 -7.28733 -1.06945 57.2446 52.4335 -7.28733 52.4335 7.59347 GPRESSAVG: 92000 85.6478 -0.171825 -6.34901 -2.85158 57.5127 52.9753 -7.68909 54.3178 6.41679 TIMING: 92000 CPU: 790.488, 0.00854228/step Wall: 790.488, 0.00854228/step, 0.0189828 hours remaining, 3868.464844 MB of memory in use. ENERGY: 92000 1906.4000 10438.2765 6913.2920 84.3176 -67809.5704 -774.9854 0.0000 0.0000 22080.8271 -27161.4425 312.0353 -49242.2696 -26914.7819 310.7864 -269.9425 -249.3995 309330.5681 49.7186 49.8591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 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 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 -354.082 -394.407 391.504 -394.407 -39.3451 53.9752 391.504 53.9752 -33.8902 GPRESSURE: 92500 -348.083 -241.27 171.722 -256.992 -8.74864 87.165 461.464 52.4944 -13.3558 PRESSAVG: 92500 0.765235 -48.9563 42.4497 -48.9563 124.97 64.466 42.4497 64.466 5.46335 GPRESSAVG: 92500 3.12414 -47.8455 41.8225 -47.0554 125.615 63.5774 43.4207 63.9711 4.68914 TIMING: 92500 CPU: 794.77, 0.00856464/step Wall: 794.77, 0.00856464/step, 0.017843 hours remaining, 3868.464844 MB of memory in use. ENERGY: 92500 1908.6238 10309.8296 6846.2594 84.8665 -67683.5571 -772.1861 0.0000 0.0000 22007.2314 -27298.9324 310.9953 -49306.1638 -27114.2910 311.4099 -142.4391 -123.3957 310260.7581 43.7329 44.4760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 820.351 LDB: ============== END OF LOAD BALANCING =============== 820.351 LDB: =============== DONE WITH MIGRATION ================ 820.352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 820.695 LDB: Largest compute 1136 load 0.047080 is 15.7% of average load 0.300236 LDB: Average compute 0.010270 is 3.4% of average load 0.300236 LDB: TIME 820.698 LOAD: AVG 0.300236 MAX 0.326979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 820.7 LOAD: AVG 0.300236 MAX 0.326979 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: TIME 820.705 LOAD: AVG 0.300236 MAX 0.316516 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 820.707 LDB: =============== DONE WITH MIGRATION ================ 820.709 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 -592.074 298.69 -477.294 298.69 411.641 69.4269 -477.294 69.4269 -427.849 GPRESSURE: 93000 -612.831 325.977 -566.061 153.547 500.35 -8.77815 -490.168 122.556 -458.211 PRESSAVG: 93000 -52.325 12.604 25.0998 12.604 -24.8432 68.8166 25.0998 68.8166 15.1435 GPRESSAVG: 93000 -52.1069 11.6159 24.5319 11.6423 -25.1557 68.5678 24.1683 71.3186 15.4346 TIMING: 93000 CPU: 799.115, 0.00868982/step Wall: 799.115, 0.00868982/step, 0.0168969 hours remaining, 3868.464844 MB of memory in use. ENERGY: 93000 1873.3087 10335.3848 6905.1631 85.2751 -67499.7468 -733.0954 0.0000 0.0000 21905.4334 -27128.2771 309.5567 -49033.7104 -27131.8478 311.9223 -202.7605 -190.2305 311280.2429 -20.6749 -20.6093 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 -492.633 -233.584 705.896 -233.584 537.887 -225.868 705.896 -225.868 776.674 GPRESSURE: 93500 -410.489 -190.063 643.822 -331.78 503.74 -181.665 571.14 -191.343 865.734 PRESSAVG: 93500 -51.9698 -33.7947 8.55784 -33.7947 94.7348 38.6689 8.55784 38.6689 12.0267 GPRESSAVG: 93500 -52.7183 -33.5542 7.08562 -32.4609 94.3042 40.0204 8.47937 37.8075 12.7703 TIMING: 93500 CPU: 803.446, 0.0086619/step Wall: 803.446, 0.0086619/step, 0.0156395 hours remaining, 3868.464844 MB of memory in use. ENERGY: 93500 1837.2250 10299.6041 6841.4906 76.0052 -67844.8840 -644.2410 0.0000 0.0000 22036.9790 -27397.8213 311.4157 -49434.8002 -27227.2292 310.6270 273.9760 319.6618 309825.8313 18.2639 18.1187 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 -311.956 33.8895 -67.7111 33.8895 -129.886 429.899 -67.7111 429.899 -17.7824 GPRESSURE: 94000 -364.321 123.178 -229.89 32.2885 -251.094 457.394 -112.656 223.277 170.772 PRESSAVG: 94000 -172.49 10.9568 6.23896 10.9568 28.6179 56.3956 6.23896 56.3956 -3.99348 GPRESSAVG: 94000 -170.62 9.99515 5.42007 12.6281 29.2728 56.5155 8.83228 56.7626 -3.33528 TIMING: 94000 CPU: 807.722, 0.00855129/step Wall: 807.722, 0.00855129/step, 0.0142521 hours remaining, 3868.464844 MB of memory in use. ENERGY: 94000 1890.9330 10376.1129 6884.9237 82.3363 -67706.9231 -774.9504 0.0000 0.0000 21671.0308 -27576.5368 306.2443 -49247.5676 -27532.0669 309.1480 -153.2081 -148.2141 311039.9900 -49.2886 -48.2276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -505.186 -136.606 340.761 -136.606 85.8724 -326.767 340.761 -326.767 -84.1814 GPRESSURE: 94500 -501.54 -60.7263 224.855 -55.5407 220.304 -237.476 451.922 -292.732 -154.27 PRESSAVG: 94500 -147.142 7.17196 -13.5673 7.17196 29.4819 7.47231 -13.5673 7.47231 2.98243 GPRESSAVG: 94500 -146.441 7.79016 -14.8641 6.30802 28.1418 8.14138 -13.5811 10.2704 3.33982 TIMING: 94500 CPU: 812.01, 0.00857691/step Wall: 812.01, 0.00857691/step, 0.0131036 hours remaining, 3868.464844 MB of memory in use. ENERGY: 94500 1890.5160 10464.5413 6828.6447 73.9195 -67580.2579 -819.5146 0.0000 0.0000 21965.2006 -27176.9504 310.4013 -49142.1510 -26988.8434 309.9233 -167.8318 -145.1685 310329.2998 -38.2259 -38.3198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 834.155 LDB: ============== END OF LOAD BALANCING =============== 834.156 LDB: =============== DONE WITH MIGRATION ================ 834.157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 834.506 LDB: Largest compute 3197 load 0.046621 is 15.5% of average load 0.299919 LDB: Average compute 0.010278 is 3.4% of average load 0.299919 LDB: TIME 834.51 LOAD: AVG 0.299919 MAX 0.338825 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 834.511 LOAD: AVG 0.299919 MAX 0.338825 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3868.46 MB LDB: TIME 834.515 LOAD: AVG 0.299919 MAX 0.316051 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 834.517 LDB: =============== DONE WITH MIGRATION ================ 834.519 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 -449.801 -24.8818 45.8872 -24.8818 -148.505 -217.904 45.8872 -217.904 -21.1759 GPRESSURE: 95000 -417.118 64.3885 -37.9866 122.73 7.12609 -110.403 -123.688 -184.469 -129.754 PRESSAVG: 95000 -89.3294 -30.3629 20.8057 -30.3629 71.6199 -14.6979 20.8057 -14.6979 7.5044 GPRESSAVG: 95000 -88.0346 -28.5427 23.1671 -29.9227 68.8519 -13.8115 18.4876 -16.7084 6.62521 TIMING: 95000 CPU: 816.301, 0.00858198/step Wall: 816.301, 0.00858198/step, 0.0119194 hours remaining, 3868.464844 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 1908.5714 10374.6530 6832.3451 80.9257 -67707.0963 -702.0438 0.0000 0.0000 21767.2248 -27445.4199 307.6036 -49212.6447 -27386.6892 310.0757 -206.4942 -179.9153 310631.4447 -3.4017 -4.1858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 -77.5605 259.6 -179.344 259.6 -470.16 178.56 -179.344 178.56 -853.246 GPRESSURE: 95500 67.5779 347.846 -251.403 110.794 -525.661 239.901 -210.786 125.832 -887.422 PRESSAVG: 95500 -95.6764 1.13563 21.3709 1.13563 -9.90074 45.2384 21.3709 45.2384 -0.987938 GPRESSAVG: 95500 -94.5717 -1.08926 21.7721 1.28985 -9.086 44.9313 21.9967 46.5668 -0.717705 TIMING: 95500 CPU: 820.556, 0.00850899/step Wall: 820.556, 0.00850899/step, 0.0106362 hours remaining, 3868.464844 MB of memory in use. ENERGY: 95500 1889.9250 10297.8341 6891.9437 83.3818 -67732.6345 -791.4385 0.0000 0.0000 21885.2582 -27475.7302 309.2716 -49360.9884 -27437.0333 310.5235 -466.9887 -448.5018 311398.1192 -35.5217 -34.7918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES 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 -39.2607 6.25751 -154.078 6.25751 501.112 217.556 -154.078 217.556 -149.19 GPRESSURE: 96000 -4.10584 -44.1587 -87.5601 90.2991 439.973 130.329 -115.867 163.247 -56.5317 PRESSAVG: 96000 -109.957 28.3661 -33.9751 28.3661 -7.65174 40.4552 -33.9751 40.4552 -12.3409 GPRESSAVG: 96000 -109.462 28.9837 -34.7185 31.0521 -7.21244 40.1688 -34.1163 44.7858 -13.0376 TIMING: 96000 CPU: 824.854, 0.00859554/step Wall: 824.854, 0.00859554/step, 0.0095506 hours remaining, 3868.464844 MB of memory in use. ENERGY: 96000 1882.8403 10373.5327 6912.7320 84.7195 -68141.1546 -412.7879 0.0000 0.0000 21899.4194 -27400.6984 309.4718 -49300.1179 -27201.1138 310.0486 104.2205 126.4452 310735.3164 -43.3166 -43.2374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 847.84 LDB: ============== END OF LOAD BALANCING =============== 847.84 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 847.842 LDB: ============= START OF LOAD BALANCING ============== 848.19 LDB: Largest compute 3194 load 0.049165 is 16.3% of average load 0.300862 LDB: Average compute 0.010292 is 3.4% of average load 0.300862 LDB: TIME 848.192 LOAD: AVG 0.300862 MAX 0.329942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 848.195 LOAD: AVG 0.300862 MAX 0.329942 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: TIME 848.199 LOAD: AVG 0.300862 MAX 0.317395 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 848.202 LDB: =============== DONE WITH MIGRATION ================ 848.203 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 -738.872 -36.2969 165.069 -36.2969 -521.274 -88.3193 165.069 -88.3193 -1145.57 GPRESSURE: 96500 -722.714 -30.8839 51.6816 -50.6335 -513.662 -44.6665 252.429 -41.2187 -1067.71 PRESSAVG: 96500 -14.1391 14.2395 37.3614 14.2395 35.6216 37.7882 37.3614 37.7882 4.92418 GPRESSAVG: 96500 -14.6971 15.9419 35.6102 14.8283 36.1132 38.3326 36.7825 35.2115 3.59506 TIMING: 96500 CPU: 829.154, 0.00860138/step Wall: 829.154, 0.00860138/step, 0.00836245 hours remaining, 3868.464844 MB of memory in use. ENERGY: 96500 1904.0063 10405.2944 6855.3374 75.4505 -67510.0833 -1021.6373 0.0000 0.0000 21982.1482 -27309.4838 310.6408 -49291.6320 -27203.2013 310.7695 -801.9053 -768.0279 310820.7895 8.8022 8.3371 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 -431.411 -160.527 111.634 -160.527 -37.8696 -395.371 111.634 -395.371 243.558 GPRESSURE: 97000 -314.802 -54.9104 224.812 -71.2872 10.708 -261.91 248.97 -370.119 105.655 PRESSAVG: 97000 -38.4016 -4.91484 -23.7936 -4.91484 48.0042 8.73891 -23.7936 8.73891 -11.8567 GPRESSAVG: 97000 -39.109 -4.5842 -22.2608 -3.33952 49.0646 9.08342 -22.3224 8.96871 -12.365 TIMING: 97000 CPU: 833.506, 0.00870325/step Wall: 833.506, 0.00870325/step, 0.00725271 hours remaining, 3868.464844 MB of memory in use. ENERGY: 97000 1852.4535 10390.5988 6862.6921 86.6998 -67683.1799 -750.4744 0.0000 0.0000 21904.7818 -27336.4282 309.5475 -49241.2100 -27220.2857 310.2904 -75.2407 -66.1465 310778.9321 -0.7514 -0.8031 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 22.1233 112.895 246.999 112.895 451.663 -152.423 246.999 -152.423 36.1971 GPRESSURE: 97500 54.8893 182.471 174.319 114.382 359.995 -70.6054 381.499 -119.229 239.837 PRESSAVG: 97500 0.445023 54.5716 -4.03653 54.5716 177.01 -10.8489 -4.03653 -10.8489 2.85198 GPRESSAVG: 97500 0.459923 54.0243 -2.39794 53.89 174.963 -10.8074 -5.18244 -9.257 1.63394 TIMING: 97500 CPU: 837.773, 0.0085346/step Wall: 837.773, 0.0085346/step, 0.0059268 hours remaining, 3868.464844 MB of memory in use. ENERGY: 97500 1851.1732 10314.7982 6886.4604 79.5029 -68068.2097 -550.3258 0.0000 0.0000 21903.1764 -27583.4243 309.5248 -49486.6007 -27386.3383 309.2228 169.9946 218.2405 310242.1269 60.1025 59.0191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 861.596 LDB: ============== END OF LOAD BALANCING =============== 861.597 LDB: =============== DONE WITH MIGRATION ================ 861.598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 861.937 LDB: Largest compute 1136 load 0.049980 is 16.6% of average load 0.300278 LDB: Average compute 0.010256 is 3.4% of average load 0.300278 LDB: TIME 861.94 LOAD: AVG 0.300278 MAX 0.323967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 861.943 LOAD: AVG 0.300278 MAX 0.323967 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: TIME 861.947 LOAD: AVG 0.300278 MAX 0.316607 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 861.949 LDB: =============== DONE WITH MIGRATION ================ 861.951 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 430.35 -194.555 423.215 -194.555 -140.734 14.027 423.215 14.027 933.425 GPRESSURE: 98000 549.309 -46.4672 492.569 -160.981 -127.532 -73.6052 -6.81651 92.2862 911.806 PRESSAVG: 98000 14.7759 -15.6415 3.83883 -15.6415 79.8251 28.9764 3.83883 28.9764 18.5798 GPRESSAVG: 98000 16.3518 -14.4459 3.99555 -19.3987 80.2047 28.8311 2.65326 28.853 17.231 TIMING: 98000 CPU: 842.047, 0.00854768/step Wall: 842.047, 0.00854768/step, 0.00474871 hours remaining, 3868.464844 MB of memory in use. ENERGY: 98000 1851.7628 10402.0603 6854.6387 83.9037 -68065.6302 -624.2237 0.0000 0.0000 22086.9862 -27410.5021 312.1224 -49497.4883 -27150.7060 308.6339 407.6805 444.5275 308795.9450 37.7269 37.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -279.939 164.766 -13.4795 164.766 209.982 135.834 -13.4795 135.834 -208.189 GPRESSURE: 98500 -45.3119 351.193 -3.58127 5.41301 120.686 258.729 -150.462 166.501 -283.263 PRESSAVG: 98500 -9.81809 16.1739 35.7028 16.1739 142.439 -40.0504 35.7028 -40.0504 -10.7135 GPRESSAVG: 98500 -9.40582 15.9381 35.4056 14.8007 141.557 -37.3657 35.9632 -36.5743 -11.3464 TIMING: 98500 CPU: 846.352, 0.00860929/step Wall: 846.352, 0.00860929/step, 0.0035872 hours remaining, 3868.464844 MB of memory in use. ENERGY: 98500 1893.2520 10228.3534 6870.4218 81.5755 -67666.6115 -747.4347 0.0000 0.0000 21959.9178 -27380.5257 310.3267 -49340.4435 -27224.3923 309.6234 -92.7155 -69.2962 310167.5960 40.6359 40.2683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -315.373 -91.852 27.6592 -91.852 146.573 -65.2121 27.6592 -65.2121 -373.531 GPRESSURE: 99000 -291.761 -226.867 -85.4015 -34.9939 182.772 -147.893 193.59 -27.3931 -274.718 PRESSAVG: 99000 -34.5093 29.0616 76.4782 29.0616 68.8219 31.2842 76.4782 31.2842 0.173795 GPRESSAVG: 99000 -34.8961 26.0641 77.4694 30.1972 70.2787 30.3724 77.348 30.6582 0.702191 TIMING: 99000 CPU: 850.643, 0.00858284/step Wall: 850.643, 0.00858284/step, 0.00238412 hours remaining, 3868.464844 MB of memory in use. ENERGY: 99000 1873.4196 10366.6418 6897.8224 87.1615 -67853.9107 -776.4435 0.0000 0.0000 22046.8703 -27358.4386 311.5555 -49405.3089 -27086.6457 310.1862 -180.7770 -127.9020 309873.3833 11.4955 12.0283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 875.329 LDB: ============== END OF LOAD BALANCING =============== 875.329 LDB: =============== DONE WITH MIGRATION ================ 875.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 875.67 LDB: Largest compute 1136 load 0.052818 is 17.6% of average load 0.300552 LDB: Average compute 0.010304 is 3.4% of average load 0.300552 LDB: TIME 875.674 LOAD: AVG 0.300552 MAX 0.332234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.46 MB LDB: TIME 875.675 LOAD: AVG 0.300552 MAX 0.332234 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: TIME 875.678 LOAD: AVG 0.300552 MAX 0.317032 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.46 MB LDB: ============== END OF LOAD BALANCING =============== 875.68 LDB: =============== DONE WITH MIGRATION ================ 875.683 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 -372.848 -301.583 178.507 -301.583 176.239 -111.683 178.507 -111.683 142.598 GPRESSURE: 99500 -293.548 -449.43 110.247 -135.34 139.597 -166.264 252.572 -183.22 121.948 PRESSAVG: 99500 -14.3681 34.7485 -25.3035 34.7485 95.1369 -34.3672 -25.3035 -34.3672 1.09555 GPRESSAVG: 99500 -13.4659 36.9173 -26.5396 34.3699 92.7393 -35.3404 -23.497 -33.3604 1.08095 TIMING: 99500 CPU: 854.921, 0.00855632/step Wall: 854.921, 0.00855632/step, 0.00118838 hours remaining, 3868.464844 MB of memory in use. ENERGY: 99500 1836.1309 10389.5149 6872.4762 81.9130 -67865.8372 -692.0309 0.0000 0.0000 21973.6058 -27404.2274 310.5201 -49377.8331 -27261.9999 310.9519 -18.0036 -10.6675 309672.0582 27.2881 26.7848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 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 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -642.576 -353.613 238.525 -353.613 10.9723 55.3398 238.525 55.3398 -166.394 GPRESSURE: 100000 -551.625 -258.783 162.595 -487.264 -66.8044 144.403 502.533 262.593 -66.5302 PRESSAVG: 100000 -84.5187 -14.0435 -15.8832 -14.0435 114.048 -14.9792 -15.8832 -14.9792 3.05903 GPRESSAVG: 100000 -85.222 -14.8495 -15.6906 -16.6956 115.039 -13.4775 -15.3963 -14.4999 5.29792 TIMING: 100000 CPU: 859.211, 0.00857842/step Wall: 859.211, 0.00857842/step, 0 hours remaining, 3868.464844 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 1899.6181 10262.0752 6893.7134 83.0689 -67520.8568 -894.3222 0.0000 0.0000 22285.0273 -26991.6762 314.9210 -49276.7035 -26579.0669 310.5004 -265.9992 -228.3198 309042.5767 10.8627 11.7049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 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: 881.454651 CPUTime: 881.454651 Memory: 3868.464844 MB End of program Application 5737151 resources: utime ~112430s, stime ~460s, Rss ~45200, inblocks ~109826, outblocks ~946519